Gold(i) bridged dimeric and trimeric heterometallic {Cr<sub>7</sub>Ni}-based qubit systems and their characterization.
Asthana, Deepak; Lockyer, Selena J.; Nawaz, Selina; Woolfson, Robert J.; Timco, Grigore A.; Muryn, Christopher A.; Vitorica-Yrezabal, Iñigo J; Collison, David; Burton, Neil A.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4390–4395; doi:10.1039/d1dt00150g

data_7706748
_publ_section_title
;
 Gold(i) bridged dimeric and trimeric heterometallic
 {Cr<sub>7</sub>Ni}-based qubit systems and their characterization.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4390
_journal_page_last               4395
_journal_paper_doi               10.1039/d1dt00150g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C282 H447 Au Cl Cr21 F24 Ni3 O96 P3, 3(C6 H16 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C302 H499 Au Cl5 Cr21 F24 N3 Ni3 O96 P3'
_chemical_formula_weight         7899.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.8540(10)
_cell_angle_beta                 96.8760(10)
_cell_angle_gamma                102.7770(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3361(3)
_cell_length_b                   34.1374(4)
_cell_length_c                   41.1846(4)
_cell_measurement_reflns_used    58519
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3010
_cell_measurement_theta_min      2.2540
_cell_volume                     21267.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -46.00 -14.00   1.00    1.00    --    5.00 -47.00 -89.00   32
  2  \w      8.00  33.00   1.00    1.00    --    5.00  47.00  59.00   25
  3  \w   -132.00 -12.00   1.00    1.00    --  -45.50 -47.00 -89.00  120
  4  \w    -78.00  19.00   1.00    1.00    --  -45.50  47.00  59.00   97
  5  \w   -197.00 -73.00   1.00    1.00    -- -107.20 -47.00 -89.00  124
  6  \w   -105.00 -80.00   1.00    1.00    -- -107.20  47.00  59.00   25
  7  \w     15.00  42.00   1.00    1.00    --  -45.50  76.00-120.00   27
  8  \w    -49.00  -9.00   1.00    1.00    --  -45.50  76.00-150.00   40
  9  \w    -80.00  -7.00   1.00    1.00    --  -45.50  76.00-120.00   73
 10  \w    -85.00  32.00   1.00    1.00    --  -45.50  76.00  90.00  117
 11  \w   -133.00 -94.00   1.00    1.00    -- -107.20  76.00 120.00   39
 12  \w    -43.00 -18.00   1.00    1.00    -- -107.20  76.00 120.00   25
 13  \w   -139.00 -20.00   1.00    1.00    -- -107.20  76.00-120.00  119
 14  \w   -196.00 -69.00   1.00    1.00    -- -107.20 -38.00 -30.00  127
 15  \w   -195.00-109.00   1.00    1.00    -- -107.20  19.00-180.00   86
 16  \w   -196.00-106.00   1.00    1.00    -- -107.20 -38.00 -60.00   90
 17  \w   -142.00 -20.00   1.00    1.00    -- -107.20  76.00 -30.00  122
 18  \w   -131.00 -84.00   1.00    1.00    -- -107.20  76.00-180.00   47
 19  \w    -76.00 -28.00   1.00    1.00    -- -107.20  76.00-180.00   48
 20  \w   -137.00 -38.00   1.00    1.00    -- -107.20  76.00  30.00   99
 21  \w   -124.00 -23.00   1.00    1.00    -- -107.20  38.00 -90.00  101
 22  \w   -136.00 -58.00   1.00    1.00    -- -107.20  76.00  90.00   78
 23  \w   -142.00 -57.00   1.00    1.00    -- -107.20  76.00-150.00   85
 24  \w   -109.00 -82.00   1.00    1.00    -- -107.20  76.00 -60.00   27
 25  \w   -131.00-102.00   1.00    1.00    -- -107.20  76.00  60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0689505000
_diffrn_orient_matrix_UB_12      0.0044242000
_diffrn_orient_matrix_UB_13      0.0221375000
_diffrn_orient_matrix_UB_21      -0.0003802000
_diffrn_orient_matrix_UB_22      0.0426764000
_diffrn_orient_matrix_UB_23      -0.0060308000
_diffrn_orient_matrix_UB_31      -0.0702551000
_diffrn_orient_matrix_UB_32      -0.0223655000
_diffrn_orient_matrix_UB_33      -0.0320246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            257368
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.262
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             8226
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.5
_refine_diff_density_max         2.878
_refine_diff_density_min         -4.584
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5233
_refine_ls_number_reflns         85430
_refine_ls_number_restraints     4675
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1587P)^2^+35.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                63688
_reflns_number_total             85430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00150g2.cif
_cod_data_source_block           s5660r
_cod_depositor_comments
'Adding full bibliography for 7706747--7706748.cif.'
_cod_database_code               7706748
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     jek50
_shelx_estimated_absorpt_t_max   0.153
_shelx_estimated_absorpt_t_min   0.136
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
{Cr9, Ni9}
{Cr10, Ni10}
{Cr11, Ni11}
{Cr12, Ni12}
{Cr13, Ni13}
{Cr14, Ni14}
{Cr15, Ni15}
{Cr16, Ni16}
{Cr17, Ni17}
{Cr18, Ni18}
{Cr19, Ni19}
{Cr20, Ni20}
{Cr21, Ni21}
{Cr22, Ni22}
{Cr23, Ni23}
{Cr24, Ni24}
3. Restrained distances
 C2U-C329
 1.5 with sigma of 0.002
 C312-C166
 1.5 with sigma of 0.002
 C32A-C33A
 1.5 with sigma of 0.02
 C32-C33
 1.5 with sigma of 0.02
 C328-C2R = C173-C170
 1.5 with sigma of 0.002
 C65A-C64A
 2.5 with sigma of 0.02
 C126-C125
 2.5 with sigma of 0.02
 C128-C125
 2.5 with sigma of 0.02
 C129-C128
 2.5 with sigma of 0.02
 C127-C128
 2.5 with sigma of 0.02
 P3-C315 \\sim P3-C270
 with sigma of 0.02
 C166-C312 \\sim C329-C2U
 with sigma of 0.02
 C167-C312 \\sim C2T-C2U
 with sigma of 0.04
 C168-C312 \\sim C2S-C2U
 with sigma of 0.04
 C125-C128 \\sim C125-C91
 with sigma of 0.04
 C165-C312 \\sim C165-C2U
 with sigma of 0.04
 C125-C126 \\sim C125-C91
 with sigma of 0.02
 C126-C127 \\sim C91-C3B
 with sigma of 0.02
 C126-C129 \\sim C91-C3C
 with sigma of 0.02
 P3-C316 \\sim P3-C276
 with sigma of 0.002
 C125-C127 \\sim C125-C3B
 with sigma of 0.04
 C257-C261 \\sim C257-C2D
 with sigma of 0.04
 C125-C129 \\sim C125-C3C
 with sigma of 0.04
 C239-C242 \\sim C318-C1M
 with sigma of 0.02
 C127-C129 \\sim C3B-C3C
 with sigma of 0.04
 C117-C119 \\sim C2L-C2J
 with sigma of 0.04
 C91-C3B \\sim C127-C126 \\sim C126-C125 \\sim C91-C125 \\sim C128-C126 \\sim
C91-C3D \\sim C129-C126
 \\sim C91-C3C
 with sigma of 0.02
 C101-C102 \\sim C2M-C2O
 with sigma of 0.02
 C263-C264 \\sim C1Z-C2B
 with sigma of 0.02
 C239-C241 \\sim C318-C1L
 with sigma of 0.02
 C166-C167 \\sim C329-C2T
 with sigma of 0.02
 C238-C241 \\sim C238-C1L
 with sigma of 0.04
 C166-C168 \\sim C329-C2S
 with sigma of 0.02
 C238-C240 \\sim C238-C1K
 with sigma of 0.04
 C238-C239 \\sim C238-C318
 with sigma of 0.02
 C103-C104 \\sim C2N-C327
 with sigma of 0.04
 O95-C262 \\sim O95-C323
 with sigma of 0.02
 C115-C117 \\sim C115-C2L
 with sigma of 0.04
 C240-C241 \\sim C1K-C1L
 with sigma of 0.04
 C165-C167 \\sim C165-C2T
 with sigma of 0.04
 C262-C267 \\sim C323-C2C
 with sigma of 0.04
 C240-C242 \\sim C1K-C1M
 with sigma of 0.04
 C167-C168 \\sim C2T-C2S
 with sigma of 0.04
 C100-C103 \\sim C100-C2N
 with sigma of 0.04
 C258-C260 \\sim C2E-C2F
 with sigma of 0.02
 C238-C242 \\sim C238-C1M
 with sigma of 0.04
 C165-C168 \\sim C165-C2S
 with sigma of 0.04
 C250-C249 \\sim C2G-C2H
 with sigma of 0.02
 C233-C234 \\sim C233-C1N
 with sigma of 0.02
 C115-C116 \\sim C115-C326
 with sigma of 0.02
 C239-C240 \\sim C318-C1K
 with sigma of 0.02
 C170-C173 \\sim C328-C2R
 with sigma of 0.02
 C250-C248 \\sim C2G-C248
 with sigma of 0.04
 C215-C217 \\sim C1Y-C322
 with sigma of 0.04
 C116-C118 \\sim C326-C2K
 with sigma of 0.02
 C234-C236 \\sim C1N-C1P
 with sigma of 0.02
 C115-C119 \\sim C115-C2J
 with sigma of 0.04
 C262-C263 \\sim C323-C1Z
 with sigma of 0.02
 C234-C237 \\sim C1N-C319
 with sigma of 0.02
 O95-C263 \\sim O95-C1Z
 with sigma of 0.04
 C100-C101 \\sim C100-C2M
 with sigma of 0.02
 C233-C235 \\sim C233-C1O
 with sigma of 0.04
 C262-C266 \\sim C323-C2A
 with sigma of 0.04
 C233-C236 \\sim C233-C1P
 with sigma of 0.04
 C101-C104 \\sim C2M-C327
 with sigma of 0.02
 C257-C258 \\sim C257-C2E
 with sigma of 0.02
 C233-C237 \\sim C233-C319
 with sigma of 0.04
 C102-C103 \\sim C2O-C2N
 with sigma of 0.04
 C257-C259 \\sim C257-C324
 with sigma of 0.04
 C235-C236 \\sim C1O-C1P
 with sigma of 0.04
 C160-C161 \\sim C160-C90
 with sigma of 0.02
 C171-C170 \\sim C2Q-C328
 with sigma of 0.02
 C259-C261 \\sim C324-C2D
 with sigma of 0.04
 C235-C237 \\sim C1O-C319
 with sigma of 0.04
 C161-C162 \\sim C90-C2Y
 with sigma of 0.02
 C251-C249 \\sim C2I-C2H
 with sigma of 0.02
 C248-C317 \\sim C248-C325
 with sigma of 0.04
 C161-C163 \\sim C90-C2Z
 with sigma of 0.02
 C250-C317 \\sim C2G-C325
 with sigma of 0.04
 C172-C173 \\sim C2P-C2R
 with sigma of 0.04
 C234-C235 \\sim C1N-C1O
 with sigma of 0.02
 C236-C237 \\sim C1P-C319
 with sigma of 0.04
 C116-C117 \\sim C326-C2L
 with sigma of 0.02
 C241-C242 \\sim C1L-C1M
 with sigma of 0.04
 C160-C163 \\sim C160-C2Z
 with sigma of 0.04
 C116-C119 \\sim C326-C2J
 with sigma of 0.02
 C219-C220 \\sim C320-C1S
 with sigma of 0.02
 C160-C164 \\sim C160-C3A
 with sigma of 0.04
 C215-C216 \\sim C1Y-C1X
 with sigma of 0.04
 C115-C118 \\sim C115-C2K
 with sigma of 0.04
 C219-C221 \\sim C320-C1R
 with sigma of 0.02
 C162-C163 \\sim C2Y-C2Z
 with sigma of 0.04
 C117-C118 \\sim C2L-C2K
 with sigma of 0.04
 C216-C217 \\sim C1X-C322
 with sigma of 0.04
 C219-C222 \\sim C320-C1Q
 with sigma of 0.02
 C162-C164 \\sim C2Y-C3A
 with sigma of 0.04
 C118-C119 \\sim C2K-C2J
 with sigma of 0.04
 O94-C262 \\sim O94-C323
 with sigma of 0.02
 C163-C164 \\sim C2Z-C3A
 with sigma of 0.04
 C218-C220 \\sim C218-C1S
 with sigma of 0.04
 C263-C267 \\sim C1Z-C2C
 with sigma of 0.02
 C218-C221 \\sim C218-C1R
 with sigma of 0.04
 C263-C266 \\sim C1Z-C2A
 with sigma of 0.02
 C218-C222 \\sim C218-C1Q
 with sigma of 0.04
 O94-C263 \\sim O94-C1Z
 with sigma of 0.04
 C220-C221 \\sim C1S-C1R
 with sigma of 0.04
 C262-C264 \\sim C323-C2B
 with sigma of 0.04
 C101-C103 \\sim C2M-C2N
 with sigma of 0.02
 C220-C222 \\sim C1S-C1Q
 with sigma of 0.04
 C267-C264 \\sim C2C-C2B
 with sigma of 0.04
 C100-C102 \\sim C100-C2O
 with sigma of 0.04
 C221-C222 \\sim C1R-C1Q
 with sigma of 0.04
 C100-C104 \\sim C100-C327
 with sigma of 0.04
 C264-C266 \\sim C2B-C2A
 with sigma of 0.04
 C208-C209 \\sim C208-C321
 with sigma of 0.02
 C102-C104 \\sim C2O-C327
 with sigma of 0.04
 C258-C259 \\sim C2E-C324
 with sigma of 0.02
 C169-C170 \\sim C169-C328
 with sigma of 0.02
 C209-C210 \\sim C321-C1T
 with sigma of 0.02
 C170-C172 \\sim C328-C2P
 with sigma of 0.02
 C258-C261 \\sim C2E-C2D
 with sigma of 0.02
 C169-C173 \\sim C169-C2R
 with sigma of 0.04
 C209-C211 \\sim C321-C1U
 with sigma of 0.02
 C169-C171 \\sim C169-C2Q
 with sigma of 0.04
 C257-C260 \\sim C257-C2F
 with sigma of 0.04
 C209-C212 \\sim C321-C1V
 with sigma of 0.02
 C171-C172 \\sim C2Q-C2P
 with sigma of 0.04
 C259-C260 \\sim C324-C2F
 with sigma of 0.04
 C161-C164 \\sim C90-C3A
 with sigma of 0.02
 C171-C173 \\sim C2Q-C2R
 with sigma of 0.04
 C208-C210 \\sim C208-C1T
 with sigma of 0.04
 C260-C261 \\sim C2F-C2D
 with sigma of 0.04
 C208-C211 \\sim C208-C1U
 with sigma of 0.04
 C169-C172 \\sim C169-C2P
 with sigma of 0.04
 C248-C249 \\sim C248-C2H
 with sigma of 0.02
 C208-C212 \\sim C208-C1V
 with sigma of 0.04
 C165-C166 \\sim C165-C329
 with sigma of 0.02
 C249-C317 \\sim C2H-C325
 with sigma of 0.02
 C210-C211 \\sim C1T-C1U
 with sigma of 0.04
 C160-C162 \\sim C160-C2Y
 with sigma of 0.04
 C250-C251 \\sim C2G-C2I
 with sigma of 0.04
 C210-C212 \\sim C1T-C1V
 with sigma of 0.04
 C248-C251 \\sim C248-C2I
 with sigma of 0.04
 C211-C212 \\sim C1U-C1V
 with sigma of 0.04
 C251-C317 \\sim C2I-C325
 with sigma of 0.04
 C213-C214 \\sim C213-C1W
 with sigma of 0.02
 C267-C266 \\sim C2C-C2A
 with sigma of 0.04
 C214-C215 \\sim C1W-C1Y
 with sigma of 0.02
 C218-C219 \\sim C218-C320
 with sigma of 0.02
 C214-C216 \\sim C1W-C1X
 with sigma of 0.02
 C214-C217 \\sim C1W-C322
 with sigma of 0.02
 C213-C215 \\sim C213-C1Y
 with sigma of 0.04
 C213-C216 \\sim C213-C1X
 with sigma of 0.04
 C213-C217 \\sim C213-C322
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C78-C80 \\sim C78A-C80A
 with sigma of 0.04
 C72-C75 \\sim C72A-C75A
 with sigma of 0.02
 C33-C31 \\sim C33A-C31
 with sigma of 0.04
 C71-C73 \\sim C71-C73A
 with sigma of 0.04
 C52-C53 \\sim C52-C53A
 with sigma of 0.02
 C76-C78 \\sim C76-C78A
 with sigma of 0.04
 C76-C80 \\sim C76-C80A
 with sigma of 0.04
 C76-C79 \\sim C76-C79A
 with sigma of 0.04
 C71-C74 \\sim C71-C74A
 with sigma of 0.04
 C78-C79 \\sim C78A-C79A
 with sigma of 0.04
 C71-C75 \\sim C71-C75A
 with sigma of 0.04
 C79-C80 \\sim C79A-C80A
 with sigma of 0.04
 C63-C62 \\sim C63A-C62
 with sigma of 0.02
 C52-C55 \\sim C52-C55A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 C73-C74 \\sim C73A-C74A
 with sigma of 0.04
 C73-C75 \\sim C73A-C75A
 with sigma of 0.04
 C71-C72 \\sim C71-C72A
 with sigma of 0.02
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C52-C54 \\sim C52-C54A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C72-C74 \\sim C72A-C74A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C76-C77 \\sim C76-C77A
 with sigma of 0.02
 C77-C78 \\sim C77A-C78A
 with sigma of 0.02
 C77-C79 \\sim C77A-C79A
 with sigma of 0.02
 C31-C34 \\sim C31-C34A
 with sigma of 0.04
 C77-C80 \\sim C77A-C80A
 with sigma of 0.02
 C89-C120 \\sim C121-C120 \\sim C89-C2V \\sim C124-C121 \\sim C89-C2W \\sim
C122-C121 \\sim C123-C121
 \\sim C89-C2X
 with sigma of 0.002
 Cl2-C282 \\sim Cl3-C282
 with sigma of 0.02
 O11-C26 \\sim O11A-C26
 with sigma of 0.02
 C228-C232 \\sim C228-C93
 with sigma of 0.04
 C231-C229 \\sim C3F-C3G
 with sigma of 0.02
 C41-C45 \\sim C41-C45A
 with sigma of 0.04
 C230-C228 \\sim C3E-C228
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 Cr6-O11 \\sim Cr6-O11A
 with sigma of 0.02
 C229-C232 \\sim C3G-C93
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C231-C228 \\sim C3F-C228
 with sigma of 0.04
 C42-C45 \\sim C42A-C45A
 with sigma of 0.02
 O16-C41 \\sim O16A-C41
 with sigma of 0.02
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
 C230-C229 \\sim C3E-C3G
 with sigma of 0.02
 C41-C44 \\sim C41-C44A
 with sigma of 0.04
 C228-C229 \\sim C228-C3G
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 C230-C231 \\sim C3E-C3F
 with sigma of 0.04
 C230-C232 \\sim C3E-C93
 with sigma of 0.04
 C231-C232 \\sim C3F-C93
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 Cr6-O16 \\sim Cr6-O16A
 with sigma of 0.02
 C293-C295 \\sim C3R-C3V
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.04
 C296-C298 \\sim C3S-C265
 with sigma of 0.04
 C293-C296 \\sim C3R-C3S
 with sigma of 0.04
 N2-C296 \\sim N2A-C3S
 with sigma of 0.02
 C21-C24 \\sim C21-C24A
 with sigma of 0.04
 C296-C297 \\sim C3S-C3U
 with sigma of 0.02
 C290-C291 \\sim C3N-C3P
 with sigma of 0.02
 C293-C294 \\sim C3R-C3T
 with sigma of 0.02
 N1-C291 \\sim N1A-C3P
 with sigma of 0.04
 C295-C294 \\sim C3V-C3T
 with sigma of 0.02
 C22-C25 \\sim C22A-C25A
 with sigma of 0.02
 N3-C301 \\sim N3A-C3H
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 N3-C299 \\sim N3A-C3I
 with sigma of 0.02
 N1-C290 \\sim N1A-C3N
 with sigma of 0.02
 C292-C291 \\sim C94-C3P
 with sigma of 0.02
 C300-C299 \\sim C3K-C3I
 with sigma of 0.02
 C300-C307 \\sim C3K-C8
 with sigma of 0.02
 C308-C306 \\sim C3L-C3J
 with sigma of 0.02
 N3-C300 \\sim N3A-C3K
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.02
 N3-C306 \\sim N3A-C3J
 with sigma of 0.04
 C21-C23 \\sim C21-C23A
 with sigma of 0.04
 C301-C299 \\sim C3H-C3I
 with sigma of 0.04
 C21-C25 \\sim C21-C25A
 with sigma of 0.04
 C301-C308 \\sim C3H-C3L
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 C299-C307 \\sim C3I-C8
 with sigma of 0.04
 N1-C287 \\sim N1A-C3M
 with sigma of 0.02
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C287-C288 \\sim C3M-C3O
 with sigma of 0.02
 C298-C297 \\sim C265-C3U
 with sigma of 0.02
 C289-C288 \\sim C3Q-C3O
 with sigma of 0.02
 N2-C297 \\sim N2A-C3U
 with sigma of 0.04
 N1-C288 \\sim N1A-C3O
 with sigma of 0.04
 N2-C294 \\sim N2A-C3T
 with sigma of 0.04
 C287-C290 \\sim C3M-C3N
 with sigma of 0.04
 N2-C293 \\sim N2A-C3R
 with sigma of 0.02
 C290-C292 \\sim C3N-C94
 with sigma of 0.04
 C301-C306 \\sim C3H-C3J
 with sigma of 0.02
 C287-C289 \\sim C3M-C3Q
 with sigma of 0.04
 C245-C244 \\sim C3W-C284
 with sigma of 0.02
 C244-C247 \\sim C284-C3X
 with sigma of 0.02
 C245-C243 \\sim C3W-C243
 with sigma of 0.04
 C245-C247 \\sim C3W-C3X
 with sigma of 0.04
 C243-C247 \\sim C243-C3X
 with sigma of 0.04
 C244-C246 \\sim C284-C3Y
 with sigma of 0.02
 C243-C244 \\sim C243-C284
 with sigma of 0.02
 C246-C247 \\sim C3Y-C3X
 with sigma of 0.04
 C243-C246 \\sim C243-C3Y
 with sigma of 0.04
 C245-C246 \\sim C3W-C3Y
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C2U \\sim C312 \\sim C2S \\sim C168 \\sim C167 \\sim C2T: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C89A \\sim C94A \\sim C93A \\sim C92A \\sim C91A \\sim C90A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C270 \\sim C271 \\sim C275 \\sim C272 \\sim C273 \\sim C274 \\sim C1A \\sim C1B
\\sim C1C \\sim C1D \\sim C1E \\sim C315: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C316 \\sim C276 \\sim C1F \\sim C277 \\sim C278 \\sim C1G \\sim C279 \\sim C1H
\\sim C280 \\sim C1I \\sim C281 \\sim C1J: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C101 \\sim C103 \\sim C104 \\sim C327 \\sim C2M \\sim C2N \\sim C102 \\sim C2O:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C161 \\sim C162 \\sim C163 \\sim C164 \\sim C90 \\sim C2Y \\sim C2Z \\sim C3A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C116 \\sim C117 \\sim C118 \\sim C119 \\sim C326 \\sim C2J \\sim C2K \\sim C2L:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C171 \\sim C170 \\sim C172 \\sim C173 \\sim C328 \\sim C2P \\sim C2Q \\sim C2R:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C1U \\sim C209 \\sim C210 \\sim C211 \\sim C321 \\sim C1T \\sim C1V \\sim C212:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C250 \\sim C249 \\sim C317 \\sim C325 \\sim C2G \\sim C2H \\sim C251 \\sim C2I:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C250 \\sim C251 \\sim C249 \\sim C317 \\sim C325 \\sim C2G \\sim C2H \\sim C2I:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C1N \\sim C235 \\sim C237 \\sim C319 \\sim C1O \\sim C1P \\sim C236 \\sim C234:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C80A \\sim C77A \\sim C78A \\sim C79A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C33 \\sim C32 \\sim C34 \\sim C35 \\sim C32A \\sim C34A \\sim C35A \\sim C33A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C63 \\sim C62 \\sim C64 \\sim C65 \\sim C63A \\sim C64A \\sim C65A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C55A \\sim C54A \\sim C53A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C72A \\sim C75A \\sim C73A \\sim C74A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C89 \\sim C2V \\sim C2W \\sim C2X:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C93 \\sim C232 \\sim C231 \\sim C3E \\sim C230 \\sim C229 \\sim C3G \\sim C3F:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C45A \\sim C43A \\sim C42A \\sim C44A
\\sim C41: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
within 2A
O16 \\sim O16A: within 2A with sigma of 0.0021 and sigma for terminal atoms of
0.0042 within 2A
O11 \\sim O11A: within 2A with sigma of 0.0021 and sigma for terminal atoms of
0.0042 within 2A
C166 \\sim C167 \\sim C312 \\sim C329 \\sim C2S \\sim C2T \\sim C2U \\sim C168:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C126 \\sim C127 \\sim C128 \\sim C129 \\sim C91 \\sim C3B \\sim C3C \\sim C3D:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C298 \\sim N2 \\sim C293 \\sim C296 \\sim C294 \\sim C297 \\sim C295: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C94 \\sim C3P \\sim C3N \\sim N1A \\sim C3M \\sim C3O \\sim C3Q \\sim C292
\\sim N1 \\sim C287 \\sim C290 \\sim C288 \\sim C291 \\sim C289: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C265 \\sim C3U \\sim C3S \\sim N2A \\sim C3R \\sim C3T \\sim C3V: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C8 \\sim C3K \\sim C3I \\sim N3A \\sim C3H \\sim C3J \\sim C3L: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C307 \\sim N3 \\sim C301 \\sim C299 \\sim C306 \\sim C300 \\sim C308: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C22A \\sim C23A \\sim C25A \\sim C24A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C245 \\sim C244 \\sim C246 \\sim C247 \\sim C284 \\sim C3W \\sim C3X \\sim C3Y:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1Y \\sim C215 \\sim C217 \\sim C322 \\sim C216 \\sim C1X \\sim C214 \\sim C1W:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C156 \\sim C159 \\sim C158 \\sim C157: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
Uanis(Cr9) = Uanis(Ni9)
Uanis(Cr10) = Uanis(Ni10)
Uanis(Cr11) = Uanis(Ni11)
Uanis(Cr12) = Uanis(Ni12)
Uanis(Cr13) = Uanis(Ni13)
Uanis(Cr14) = Uanis(Ni14)
Uanis(Cr15) = Uanis(Ni15)
Uanis(Cr16) = Uanis(Ni16)
Uanis(Cr17) = Uanis(Ni17)
Uanis(Cr18) = Uanis(Ni18)
Uanis(Cr19) = Uanis(Ni19)
Uanis(Cr20) = Uanis(Ni20)
Uanis(Cr21) = Uanis(Ni21)
Uanis(Cr22) = Uanis(Ni22)
Uanis(Cr23) = Uanis(Ni23)
Uanis(Cr24) = Uanis(Ni24)
5. Rigid body (RIGU) restrains
 C121, C123, C124, C89, C2V, C2W, C2X, C122
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C182, C187, C186, C185, C184, C183, P2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C258, C259, C260, C261, C324, C2D, C2E, C2F, C257
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C116, C117, C118, C119, C326, C2J, C2K, C2L, C115
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C218, C219, C220, C221, C222, C320, C1Q, C1R, C1S, O77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C171, C170, C172, C173, C328, C2P, C2Q, C2R, C169
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C239, C240, C241, C242, C318, C1K, C1L, C1M, C238, O84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C214, C216, C217, C322, C1W, C1X, C1Y, C213, O75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C101, C102, C103, C104, C327, C2M, C2N, C2O, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C161, C162, C163, C164, C90, C2Y, C2Z, C3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C234, C235, C236, C237, C319, C1N, C1O, C1P, C233, O82
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C209, C210, C211, C212, C321, C1T, C1U, C1V, C208, O73
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C263, C267, C264, C266, C1Z, C2A, C2B, C2C, C323, C262, O95, O94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C250, C325, C317, C2I, C251, C249, C2H, C2G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C76, C78, C79, C80, C80A, C78A, C79A, C77, C77A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C17, C18, C19, C20, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C65A, C63, C62, C64, C63A, C64A, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C33, C32, C34, C35, C32A, C34A, C35A, C33A, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C53, C54, C55, C55A, C54A, C53A, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C73, C74, C75, C72A, C75A, C73A, C74A, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C126, C127, C128, C129, C91, C3B, C3C, C3D
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C298, N2, C293, C296, C294, C297, C295, C265, C3U, C3S, N2A, C3R, C3T, C3V
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8, C3K, C3I, N3A, C3H, C3J, C3L, C307, N3, C301, C299, C306, C300, C308
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C94, C3P, C3N, N1A, C3M, C3O, C3Q, C291, N1, C287, C290, C288, C289, C292
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, C89A, C94A, C93A, C91A, C90A, C92A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C22, C23, C24, C25, C22A, C23A, C25A, C24A, C21, O9, O8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C245, C244, C246, C247, C284, C3W, C3X, C3Y, O86, C243, O87
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C158, C159, C156, C157
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C315)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=
 Sof(H1D)=Sof(C1E)=Sof(H1E)=1-FVAR(1)
 Sof(C270)=Sof(C275)=Sof(H275)=Sof(C274)=Sof(H274)=Sof(C273)=Sof(H273)=
 Sof(C272)=Sof(H272)=Sof(C271)=Sof(H271)=FVAR(1)
 Sof(C316)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=
 Sof(H1I)=Sof(C1J)=Sof(H1J)=1-FVAR(2)
 Sof(C276)=Sof(C277)=Sof(H277)=Sof(C278)=Sof(H278)=Sof(C279)=Sof(H279)=
 Sof(C280)=Sof(H280)=Sof(C281)=Sof(H281)=FVAR(2)
 Sof(C318)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=
 Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=1-FVAR(3)
 Sof(C239)=Sof(C240)=Sof(H24J)=Sof(H24K)=Sof(H24L)=Sof(C241)=Sof(H24M)=
 Sof(H24N)=Sof(H24O)=Sof(C242)=Sof(H24S)=Sof(H24T)=Sof(H24U)=FVAR(3)
 Sof(C319)=Sof(H31G)=Sof(H31H)=Sof(H31I)=Sof(C1N)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=
 Sof(H1OC)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=1-FVAR(4)
 Sof(C234)=Sof(C235)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C236)=Sof(H23M)=
 Sof(H23N)=Sof(H23O)=Sof(C237)=Sof(H23P)=Sof(H23Q)=Sof(H23R)=FVAR(4)
 Sof(C320)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(H1QC)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=
 Sof(H1RC)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=1-FVAR(5)
 Sof(C219)=Sof(C220)=Sof(H22J)=Sof(H22K)=Sof(H22L)=Sof(C221)=Sof(H22M)=
 Sof(H22N)=Sof(H22O)=Sof(C222)=Sof(H22P)=Sof(H22Q)=Sof(H22R)=FVAR(5)
 Sof(C321)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(H1TC)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=
 Sof(H1UC)=Sof(C1V)=Sof(H1VA)=Sof(H1VB)=Sof(H1VC)=1-FVAR(6)
 Sof(C209)=Sof(C210)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C211)=Sof(H21J)=
 Sof(H21K)=Sof(H21L)=Sof(C212)=Sof(H21P)=Sof(H21Q)=Sof(H21R)=FVAR(6)
 Sof(C322)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C1W)=Sof(C1X)=Sof(H1XA)=Sof(H1XB)=
 Sof(H1XC)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(H1YC)=1-FVAR(7)
 Sof(C214)=Sof(C215)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C216)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C217)=Sof(H21M)=Sof(H21N)=Sof(H21O)=FVAR(7)
 Sof(C323)=Sof(C1Z)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C2B)=Sof(H2BA)=
 Sof(H2BB)=Sof(H2BC)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=1-FVAR(8)
 Sof(C262)=Sof(C263)=Sof(C267)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C264)=
 Sof(H26J)=Sof(H26K)=Sof(H26L)=Sof(C266)=Sof(H26M)=Sof(H26N)=Sof(H26O)=FVAR(8)
 Sof(C324)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=
 Sof(H2DC)=Sof(C2E)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=Sof(H2FC)=1-FVAR(9)
 Sof(C258)=Sof(C259)=Sof(H25P)=Sof(H25Q)=Sof(H25R)=Sof(C260)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C261)=Sof(H26G)=Sof(H26H)=Sof(H26I)=FVAR(9)
 Sof(C325)=Sof(H32G)=Sof(H32H)=Sof(H32I)=Sof(C2G)=Sof(H2GA)=Sof(H2GB)=
 Sof(H2GC)=Sof(C2H)=Sof(C2I)=Sof(H2IA)=Sof(H2IB)=Sof(H2IC)=1-FVAR(10)
 Sof(C250)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C251)=Sof(H25M)=Sof(H25N)=
 Sof(H25O)=Sof(C249)=Sof(C317)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(10)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=
 Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(11)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(11)
 Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(12)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(12)
 Sof(C32A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(13)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(13)
 Sof(C72A)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C73A)=Sof(H73D)=
 Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(14)
 Sof(C72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(14)
 Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C77A)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(15)
 Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(15)
 Sof(C326)=Sof(C2J)=Sof(H2JA)=Sof(H2JB)=Sof(H2JC)=Sof(C2K)=Sof(H2KA)=Sof(H2KB)=
 Sof(H2KC)=Sof(C2L)=Sof(H2LA)=Sof(H2LB)=Sof(H2LC)=1-FVAR(16)
 Sof(C116)=Sof(C117)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C118)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C119)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=FVAR(16)
 Sof(C327)=Sof(H32J)=Sof(H32K)=Sof(H32L)=Sof(C2M)=Sof(C2N)=Sof(H2NA)=Sof(H2NB)=
 Sof(H2NC)=Sof(C2O)=Sof(H2OA)=Sof(H2OB)=Sof(H2OC)=1-FVAR(17)
 Sof(C101)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10S)=Sof(H10T)=Sof(H10U)=FVAR(17)
 Sof(C328)=Sof(C2P)=Sof(H2PA)=Sof(H2PB)=Sof(H2PC)=Sof(C2Q)=Sof(H2QA)=Sof(H2QB)=
 Sof(H2QC)=Sof(C2R)=Sof(H2RA)=Sof(H2RB)=Sof(H2RC)=1-FVAR(18)
 Sof(C171)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C170)=Sof(C172)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C173)=Sof(H17G)=Sof(H17H)=Sof(H17I)=FVAR(18)
 Sof(C329)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=
 Sof(H2TC)=Sof(C2U)=Sof(H2UA)=Sof(H2UB)=Sof(H2UC)=1-FVAR(19)
 Sof(C166)=Sof(C167)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C168)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C312)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(19)
 Sof(C89)=Sof(C2V)=Sof(H2VA)=Sof(H2VB)=Sof(H2VC)=Sof(C2W)=Sof(H2WA)=Sof(H2WB)=
 Sof(H2WC)=Sof(C2X)=Sof(H2XA)=Sof(H2XB)=Sof(H2XC)=1-FVAR(20)
 Sof(C121)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C123)=Sof(H12G)=
 Sof(H12H)=Sof(H12I)=Sof(C124)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(20)
 Sof(C90)=Sof(C2Y)=Sof(H2YA)=Sof(H2YB)=Sof(H2YC)=Sof(C2Z)=Sof(H2ZA)=Sof(H2ZB)=
 Sof(H2ZC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(21)
 Sof(C161)=Sof(C162)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C163)=Sof(H16J)=
 Sof(H16K)=Sof(H16L)=Sof(C164)=Sof(H16M)=Sof(H16N)=Sof(H16O)=FVAR(21)
 Sof(C91)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=
 Sof(H3CC)=Sof(C3D)=Sof(H3DA)=Sof(H3DB)=Sof(H3DC)=1-FVAR(22)
 Sof(C126)=Sof(C127)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C128)=Sof(H12M)=
 Sof(H12N)=Sof(H12O)=Sof(C129)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=FVAR(22)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C42A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(23)
 Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(23)
 Sof(O16A)=Sof(O11A)=1-FVAR(24)
 Sof(O16)=Sof(O11)=FVAR(24)
 Sof(C93)=Sof(H93B)=Sof(H93C)=Sof(H93D)=Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(H3EC)=
 Sof(C3F)=Sof(H3FA)=Sof(H3FB)=Sof(H3FC)=Sof(C3G)=1-FVAR(25)
 Sof(C230)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C231)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C229)=Sof(C232)=Sof(H23S)=Sof(H23T)=Sof(H23U)=FVAR(25)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(N3A)=Sof(H3AD)=Sof(H3AE)=Sof(C3H)=
 Sof(H3HA)=Sof(H3HB)=Sof(C3I)=Sof(H3IA)=Sof(H3IB)=Sof(C3J)=Sof(H3JA)=Sof(H3JB)=
 Sof(C3K)=Sof(H3KA)=Sof(H3KB)=Sof(C3L)=Sof(H3LA)=Sof(H3LB)=Sof(H3LC)=1-FVAR(26)
 Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(C300)=Sof(H30D)=Sof(H30E)=Sof(C301)=Sof(H30F)=
 Sof(H30G)=Sof(C299)=Sof(H29Y)=Sof(H)=Sof(C307)=Sof(H30H)=Sof(H30I)=Sof(H30J)=
 Sof(C308)=Sof(H30K)=Sof(H30L)=Sof(H30M)=Sof(C306)=Sof(H30N)=Sof(H30O)=FVAR(26)
 Sof(C22A)=Sof(C23A)=Sof(H23V)=Sof(H23W)=Sof(H23X)=Sof(C25A)=Sof(H25V)=
 Sof(H25W)=Sof(H25X)=Sof(C24A)=Sof(H24V)=Sof(H24W)=Sof(H24X)=1-FVAR(27)
 Sof(C22)=Sof(C23)=Sof(H23J)=Sof(H23K)=Sof(H23L)=Sof(C24)=Sof(H24G)=Sof(H24H)=
 Sof(H24I)=Sof(C25)=Sof(H25S)=Sof(H25T)=Sof(H25U)=FVAR(27)
 Sof(C94)=Sof(H94B)=Sof(H94C)=Sof(H94D)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(C3M)=
 Sof(H3MA)=Sof(H3MB)=Sof(C3N)=Sof(H3NA)=Sof(H3NB)=Sof(C3O)=Sof(H3OA)=Sof(H3OB)=
 Sof(C3P)=Sof(H3PA)=Sof(H3PB)=Sof(C3Q)=Sof(H3QA)=Sof(H3QB)=Sof(H3QC)=1-FVAR(28)
 Sof(N1)=Sof(H1K)=Sof(H1L)=Sof(C287)=Sof(H28D)=Sof(H28E)=Sof(C290)=Sof(H29D)=
 Sof(H29E)=Sof(C289)=Sof(H28F)=Sof(H28G)=Sof(H28H)=Sof(C288)=Sof(H28I)=
 Sof(H28J)=Sof(C292)=Sof(H29F)=Sof(H29G)=Sof(H29H)=Sof(C291)=Sof(H29I)=
 Sof(H29J)=FVAR(28)
 Sof(C265)=Sof(H26P)=Sof(H26Q)=Sof(H26R)=Sof(N2A)=Sof(H2AD)=Sof(H2AE)=Sof(C3R)=
 Sof(H3RA)=Sof(H3RB)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=
 Sof(C3U)=Sof(H3UA)=Sof(H3UB)=Sof(C3V)=Sof(H3VA)=Sof(H3VB)=Sof(H3VC)=1-FVAR(29)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(C293)=Sof(H29K)=Sof(H29L)=Sof(C296)=Sof(H29M)=
 Sof(H29N)=Sof(C295)=Sof(H29O)=Sof(H29P)=Sof(H29Q)=Sof(C298)=Sof(H29R)=
 Sof(H29S)=Sof(H29T)=Sof(C297)=Sof(H29U)=Sof(H29V)=Sof(C294)=Sof(H29W)=
 Sof(H29X)=FVAR(29)
 Sof(C284)=Sof(C3W)=Sof(H3WA)=Sof(H3WB)=Sof(H3WC)=Sof(C3X)=Sof(H3XA)=Sof(H3XB)=
 Sof(H3XC)=Sof(C3Y)=Sof(H3YA)=Sof(H3YB)=Sof(H3YC)=1-FVAR(30)
 Sof(C245)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C244)=Sof(C246)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C247)=Sof(H24P)=Sof(H24Q)=Sof(H24R)=FVAR(30)
 Fixed Sof: Cr18(0.875) Cr17(0.875) Cr24(0.875) Cr9(0.875) Cr14(0.875)
 Cr19(0.875) Cr11(0.875) Cr1(0.875) Cr12(0.875) Cr2(0.875) Cr13(0.875)
 Cr3(0.875) Cr10(0.875) Cr15(0.875) Cr22(0.875) Cr23(0.875) Cr16(0.875)
 Cr8(0.875) Cr7(0.875) Cr4(0.875) Cr21(0.875) Cr20(0.875) Cr5(0.875) Cr6(0.875)
 Ni18(0.125) Ni17(0.125) Ni24(0.125) Ni9(0.125) Ni14(0.125) Ni19(0.125)
 Ni11(0.125) Ni1(0.125) Ni12(0.125) Ni2(0.125) Ni13(0.125) Ni3(0.125)
 Ni10(0.125) Ni15(0.125) Ni22(0.125) Ni23(0.125) Ni16(0.125) Ni8(0.125)
 Ni7(0.125) Ni4(0.125) Ni21(0.125) Ni20(0.125) Ni5(0.125) Ni6(0.125)
7.a Secondary CH2 refined with riding coordinates:
 N1(H1K,H1L), C287(H28D,H28E), C290(H29D,H29E), C288(H28I,H28J), C291(H29I,
 H29J), N2(H2A,H2B), C293(H29K,H29L), C296(H29M,H29N), C297(H29U,H29V),
 C294(H29W,H29X), N3(H3A,H3B), C300(H30D,H30E), C301(H30F,H30G), C299(H29Y,H),
 C282(H28K,H28L), C283(H28M,H28N), C306(H30N,H30O), N3A(H3AD,H3AE), C3H(H3HA,
 H3HB), C3I(H3IA,H3IB), C3J(H3JA,H3JB), C3K(H3KA,H3KB), N1A(H1AA,H1AB),
 C3M(H3MA,H3MB), C3N(H3NA,H3NB), C3O(H3OA,H3OB), C3P(H3PA,H3PB), N2A(H2AD,H2AE),
  C3R(H3RA,H3RB), C3S(H3SA,H3SB), C3T(H3TA,H3TB), C3U(H3UA,H3UB)
7.b Me refined with riding coordinates:
 C250(H25A,H25B,H25C), C230(H23A,H23B,H23C), C245(H24A,H24B,H24C), C231(H23D,
 H23E,H23F), C33(H33A,H33B,H33C), C200(H20A,H20B,H20C), C195(H19A,H19B,H19C),
 C196(H19D,H19E,H19F), C225(H22A,H22B,H22C), C197(H19G,H19H,H19I), C63(H63A,
 H63B,H63C), C254(H25D,H25E,H25F), C205(H20D,H20E,H20F), C255(H25G,H25H,H25I),
 C226(H22D,H22E,H22F), C201(H20G,H20H,H20I), C92(H92A,H92B,H92C), C58(H58A,H58B,
 H58C), C202(H20J,H20K,H20L), C107(H10A,H10B,H10C), C227(H22G,H22H,H22I),
 C137(H13A,H13B,H13C), C215(H21A,H21B,H21C), C13(H13D,H13E,H13F), C112(H11A,
 H11B,H11C), C132(H13G,H13H,H13I), C142(H14A,H14B,H14C), C108(H10D,H10E,H10F),
 C256(H25J,H25K,H25L), C68(H68A,H68B,H68C), C18(H18A,H18B,H18C), C147(H14D,H14E,
 H14F), C28(H28A,H28B,H28C), C133(H13J,H13K,H13L), C29(H29A,H29B,H29C),
 C171(H17A,H17B,H17C), C9(H9A,H9B,H9C), C152(H15A,H15B,H15C), C109(H10G,H10H,
 H10I), C153(H15D,H15E,H15F), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C154(H15G,H15H,H15I), C251(H25M,H25N,H25O), C113(H11D,H11E,H11F), C259(H25P,
 H25Q,H25R), C246(H24D,H24E,H24F), C267(H26A,H26B,H26C), C167(H16A,H16B,H16C),
 C114(H11G,H11H,H11I), C206(H20M,H20N,H20O), C138(H13M,H13N,H13O), C143(H14G,
 H14H,H14I), C139(H13P,H13Q,H13R), C134(H13S,H13T,H13U), C235(H23G,H23H,H23I),
 C260(H26D,H26E,H26F), C148(H14J,H14K,H14L), C14(H14M,H14N,H14O), C122(H12A,
 H12B,H12C), C144(H14P,H14Q,H14R), C78(H78A,H78B,H78C), C19(H19J,H19K,H19L),
 C207(H20P,H20Q,H20R), C50(H50A,H50B,H50C), C216(H21D,H21E,H21F), C43(H43A,H43B,
 H43C), C127(H12D,H12E,H12F), C30(H30A,H30B,H30C), C69(H69A,H69B,H69C),
 C38(H38A,H38B,H38C), C149(H14S,H14T,H14U), C70(H70A,H70B,H70C), C102(H10J,H10K,
 H10L), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C39(H39A,H39B,H39C),
 C103(H10M,H10N,H10O), C123(H12G,H12H,H12I), C23(H23J,H23K,H23L), C24(H24G,H24H,
 H24I), C240(H24J,H24K,H24L), C157(H15J,H15K,H15L), C158(H15M,H15N,H15O),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C261(H26G,H26H,H26I), C124(H12J,H12K,
 H12L), C40(H40A,H40B,H40C), C25(H25S,H25T,H25U), C79(H79A,H79B,H79C),
 C159(H15P,H15Q,H15R), C15(H15S,H15T,H15U), C10(H10P,H10Q,H10R), C264(H26J,H26K,
 H26L), C20(H20S,H20T,H20U), C210(H21G,H21H,H21I), C75(H75A,H75B,H75C),
 C211(H21J,H21K,H21L), C168(H16D,H16E,H16F), C241(H24M,H24N,H24O), C162(H16G,
 H16H,H16I), C172(H17D,H17E,H17F), C53(H53A,H53B,H53C), C217(H21M,H21N,H21O),
 C236(H23M,H23N,H23O), C220(H22J,H22K,H22L), C173(H17G,H17H,H17I), C266(H26M,
 H26N,H26O), C128(H12M,H12N,H12O), C247(H24P,H24Q,H24R), C117(H11J,H11K,H11L),
 C163(H16J,H16K,H16L), C237(H23P,H23Q,H23R), C212(H21P,H21Q,H21R), C44(H44A,
 H44B,H44C), C118(H11M,H11N,H11O), C45(H45A,H45B,H45C), C221(H22M,H22N,H22O),
 C164(H16M,H16N,H16O), C80(H80A,H80B,H80C), C64(H64A,H64B,H64C), C232(H23S,H23T,
 H23U), C129(H12P,H12Q,H12R), C34(H34A,H34B,H34C), C54(H54A,H54B,H54C),
 C242(H24S,H24T,H24U), C35(H35A,H35B,H35C), C55(H55A,H55B,H55C), C65(H65A,H65B,
 H65C), C104(H10S,H10T,H10U), C222(H22P,H22Q,H22R), C119(H11P,H11Q,H11R),
 C289(H28F,H28G,H28H), C292(H29F,H29G,H29H), C295(H29O,H29P,H29Q), C298(H29R,
 H29S,H29T), C307(H30H,H30I,H30J), C308(H30K,H30L,H30M), C312(H31A,H31B,H31C),
 C317(H31D,H31E,H31F), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,
 H1MC), C319(H31G,H31H,H31I), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC),
 C1Q(H1QA,H1QB,H1QC), C1R(H1RA,H1RB,H1RC), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,
 H1TC), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C322(H32A,H32B,H32C),
 C1X(H1XA,H1XB,H1XC), C1Y(H1YA,H1YB,H1YC), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,
 H2BC), C2C(H2CA,H2CB,H2CC), C324(H32D,H32E,H32F), C2D(H2DA,H2DB,H2DC),
 C2F(H2FA,H2FB,H2FC), C325(H32G,H32H,H32I), C2G(H2GA,H2GB,H2GC), C2I(H2IA,H2IB,
 H2IC), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C55A(H55D,H55E,H55F), C54A(H54D,H54E,H54F), C53A(H53D,H53E,H53F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C33A(H33D,H33E,H33F), C75A(H75D,H75E,H75F),
 C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C80A(H80D,H80E,H80F), C78A(H78D,
 H78E,H78F), C79A(H79D,H79E,H79F), C2J(H2JA,H2JB,H2JC), C2K(H2KA,H2KB,H2KC),
 C2L(H2LA,H2LB,H2LC), C327(H32J,H32K,H32L), C2N(H2NA,H2NB,H2NC), C2O(H2OA,H2OB,
 H2OC), C2P(H2PA,H2PB,H2PC), C2Q(H2QA,H2QB,H2QC), C2R(H2RA,H2RB,H2RC), C2S(H2SA,
 H2SB,H2SC), C2T(H2TA,H2TB,H2TC), C2U(H2UA,H2UB,H2UC), C2V(H2VA,H2VB,H2VC),
 C2W(H2WA,H2WB,H2WC), C2X(H2XA,H2XB,H2XC), C2Y(H2YA,H2YB,H2YC), C2Z(H2ZA,H2ZB,
 H2ZC), C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C3C(H3CA,H3CB,H3CC), C3D(H3DA,
 H3DB,H3DC), C45A(H45D,H45E,H45F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F),
 C93(H93B,H93C,H93D), C3E(H3EA,H3EB,H3EC), C3F(H3FA,H3FB,H3FC), C8(H8A,H8B,H8C),
  C3L(H3LA,H3LB,H3LC), C23A(H23V,H23W,H23X), C25A(H25V,H25W,H25X), C24A(H24V,
 H24W,H24X), C94(H94B,H94C,H94D), C3Q(H3QA,H3QB,H3QC), C265(H26P,H26Q,H26R),
 C3V(H3VA,H3VB,H3VC), C3W(H3WA,H3WB,H3WC), C3X(H3XA,H3XB,H3XC), C3Y(H3YA,H3YB,
 H3YC)
7.c Aromatic/amide H refined with riding coordinates:
 C190(H190), C268(H268), C3(H3), C2(H2), C81(H81), C189(H189), C269(H269),
 C97(H97), C82(H82), C174(H174), C96(H96), C84(H84), C175(H175), C177(H177),
 C88(H88), C178(H178), C180(H180), C277(H277), C278(H278), C279(H279),
 C280(H280), C281(H281), C179(H179), C86(H86), C181(H181), C85(H85), C87(H87),
 C183(H183), C275(H275), C274(H274), C273(H273), C272(H272), C271(H271),
 C187(H187), C184(H184), C186(H186), C185(H185), C1A(H1A), C1B(H1B), C1C(H1C),
 C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J),
 C94A(H94A), C93A(H93A), C92A(H92D), C91A(H91A), C90A(H90A)
7.d Fitted hexagon refined as free rotating group:
 C276(C277,C278,C279,C280,C281), C270(C275,C274,C273,C272,C271), C315(C1A,C1B,
 C1C,C1D,C1E), C316(C1F,C1G,C1H,C1I,C1J), C89A(C94A,C93A,C92A,C91A,C90A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              9937
_shelx_hkl_checksum              88626
_shelx_fab_checksum              36980
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.451
_oxdiff_exptl_absorpt_empirical_full_min 0.608