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_7706747
_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         'C94 H149 Cr7 F8 Ni O32 P, 1(C6 H16 N)'
_chemical_formula_sum            'C100 H165 Cr7 F8 N Ni O32 P'
_chemical_formula_weight         2499.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-16
_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                90
_cell_angle_beta                 92.227(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.1357(15)
_cell_length_b                   16.5185(5)
_cell_length_c                   33.9008(8)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      20.8950
_cell_measurement_theta_min      3.6160
_cell_volume                     26375.6(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     62.00  92.00   0.75   50.00    --   18.86 178.00-120.00   40
  2  \w     36.00  93.00   0.75   50.00    --   18.86 178.00 -30.00   76
  3  \w     -1.00  46.25   0.75   50.00    --   18.86  37.00 150.00   63
  4  \w    -26.00  91.00   0.75   50.00    --   18.86   0.00 -90.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024787000
_diffrn_orient_matrix_UB_12      -0.0347209000
_diffrn_orient_matrix_UB_13      0.0116560000
_diffrn_orient_matrix_UB_21      -0.0148585000
_diffrn_orient_matrix_UB_22      0.0055243000
_diffrn_orient_matrix_UB_23      -0.0029670000
_diffrn_orient_matrix_UB_31      0.0001605000
_diffrn_orient_matrix_UB_32      -0.0246426000
_diffrn_orient_matrix_UB_33      -0.0171347000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57939
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
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    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             10488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1772
_refine_ls_number_reflns         24079
_refine_ls_number_restraints     6279
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0979
_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^)+(0.1126P)^2^+164.1703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11018
_reflns_number_total             24079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00150g2.cif
_cod_data_source_block           arepw789
_cod_depositor_comments
'Adding full bibliography for 7706747--7706748.cif.'
_cod_original_cell_volume        26375.5(13)
_cod_database_code               7706747
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Cr7Ni1F8C90H150O32N1P1ClAu1
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.841
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 Cr5-O20
 1.93 with sigma of 0.02
 C35B-C32 = C33A-C32 = C33B-C32 = C34A-C32 = C34B-C32 = C35A-C32
 1.54 with sigma of 0.02
 C99-C100 = C99-C98 = C96-C95 = C97-C96
 1.54 with sigma of 0.02
 C4A-C3A
 2.5 with sigma of 0.02
 C3A-C5A
 2.5 with sigma of 0.02
 C33B-C34B \\sim C34B-C35B \\sim C35B-C33B
 with sigma of 0.02
 C2-C4 \\sim C2-C5 \\sim C2-C3
 with sigma of 0.02
 C4-C5 \\sim C5-C3 \\sim C3-C4
 with sigma of 0.02
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C42A-C41 \\sim C42-C41 \\sim C43B-C42A \\sim C44A-C42 \\sim C44B-C42A \\sim
C45A-C42 \\sim C45B-C42A
 \\sim C43A-C42
 with sigma of 0.02
 C66-C68A \\sim C66-C68B \\sim C66-C69A \\sim C66-C69B \\sim C66-C70A \\sim
C66-C70B
 with sigma of 0.02
 C68B-C69B \\sim C69B-C70B \\sim C70B-C68B
 with sigma of 0.02
 C95-C97 \\sim C95A-C97A
 with sigma of 0.04
 C68A-C69A \\sim C69A-C70A \\sim C70A-C68A
 with sigma of 0.02
 C69A-C67 \\sim C70B-C67 \\sim C70A-C67 \\sim C68B-C67 \\sim C68A-C67 \\sim
C69B-C67
 with sigma of 0.02
 C33A-C34A \\sim C34A-C35A \\sim C35A-C33A
 with sigma of 0.02
 C7-C10A \\sim C7-C9A \\sim C7-C8A
 with sigma of 0.02
 C10A-C9A \\sim C9A-C8A \\sim C8A-C10A
 with sigma of 0.02
 C8B-C9B \\sim C9B-C10B
 with sigma of 0.02
 C7B-C8B \\sim C7B-C9B \\sim C7B-C10B
 with sigma of 0.02
 C8B-C9B \\sim C9B-C10B \\sim C10B-C8B
 with sigma of 0.02
 C99-C100 \\sim C99-C98 \\sim C96-C95 \\sim C97-C96
 with sigma of 0.02
 P1A-C89A \\sim P1B-C89
 with sigma of 0.02
 C57-C59 \\sim C57A-C59A
 with sigma of 0.02
 C56-C58 \\sim C56-C58A
 with sigma of 0.04
 C56-C59 \\sim C56-C59A
 with sigma of 0.04
 C57-C60 \\sim C57A-C60A
 with sigma of 0.02
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C56-C57 \\sim C56-C57A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.04
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 C56-C60 \\sim C56-C60A
 with sigma of 0.04
 C58-C59 \\sim C58A-C59A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.04
 C46-C47 \\sim C46-C47A
 with sigma of 0.02
 C46-C48 \\sim C46-C48A
 with sigma of 0.04
 C46-C49 \\sim C46-C49A
 with sigma of 0.04
 C46-C50 \\sim C46-C50A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-C50 \\sim C47A-C50A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 N1-C95 \\sim N1A-C95A
 with sigma of 0.02
 N1-C96 \\sim N1A-C96A
 with sigma of 0.04
 N1-C99 \\sim N1A-C99A
 with sigma of 0.04
 C99-C100 \\sim C99A-C8
 with sigma of 0.02
 C95-C96 \\sim C95A-C96A
 with sigma of 0.02
 C98-C100 \\sim C98A-C8
 with sigma of 0.04
 N1-C98 \\sim N1A-C98A
 with sigma of 0.02
 C98-C99 \\sim C98A-C99A
 with sigma of 0.02
 C95-C98 \\sim C95A-C98A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1 \\sim C4-C2 \\sim C4A-C2A \\sim C5A-C2A \\sim C5-C2 \\sim
C3A-C2A \\sim C3-C2
 with sigma of 0.002
 C27-C26 \\sim C30A-C27 \\sim C30-C27 \\sim C29-C27 \\sim C29A-C27 \\sim
C28A-C27 \\sim C28-C27
 with sigma of 0.002
 Cr4-O14A \\sim Cr4-O14
 with sigma of 0.02
 O14A-C31 \\sim O14-C31
 with sigma of 0.02
3. Rigid bond restraints
 C89, C94, C93, C92, C91, C90, P1B, P1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O10, O9, C21, C23, C22, C24, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O14, O13, C31, C34A, C33A, C35A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O16, O15, C36, C37, C40, C39, C38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3, C6, C7B, C7, C9A, C8A, C10B, C10A, C9B, C8B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O5, C11, C12, C14, C13, C15, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O7, O8, C16, C19, C17, C18, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, O16, C36, C37, C40, C39, C38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, C47, C46, C49, C50, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O25, C61, O26, C62, C65, C63, C64
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O29, C71, C72, C73, C75, C74, O30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O23, C56, O24, C57, C60, C59, C58
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C53B, C54A, C54B, C55A, C55B, C53A, C52, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C45A \\sim C45B \\sim C43A \\sim C43B \\sim C42 \\sim C44A \\sim C44B: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C100 \\sim N1 \\sim C95 \\sim C98 \\sim C96 \\sim C99 \\sim C97 \\sim C8 \\sim
C99A \\sim C98A \\sim N1A \\sim C95A \\sim C96A \\sim C97A: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C94 \\sim C93 \\sim C92 \\sim C91 \\sim C90 \\sim C89: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C91 \\sim C90 \\sim C89 \\sim C94 \\sim C93 \\sim C92 \\sim C89A \\sim C93A
\\sim C94A \\sim C92A \\sim C91A \\sim C90A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C97 \\sim N1 \\sim C95 \\sim C98 \\sim C99 \\sim C100 \\sim C96: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C10A \\sim C9B \\sim C8A \\sim C8B \\sim C9A \\sim C10B: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C47A \\sim C50A \\sim C49A \\sim C48A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C70A \\sim C70B \\sim C69A \\sim C69B \\sim C68A \\sim C68B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C3A \\sim C2A \\sim C4A \\sim C5A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C30A \\sim C29A \\sim C28A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C34B \\sim C34A \\sim C33B \\sim C33A \\sim C35B \\sim C35A: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C4 \\sim C5A \\sim C5 \\sim C3A \\sim C3 \\sim C4A \\sim C2 \\sim C2A: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
O14A \\sim O14: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(O21) = Uanis(O22)
Uanis(O18) = Uanis(Cr5) = Uanis(O23) = Uanis(O21) = Uanis(O20)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59A, C59, C58A, C58, C57, C57A, C60, C60A, C56
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C48, C49, C50, C47A, C50A, C49A, C48A, C46, O20, O19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C4, C5, C3A, C2A, C4A, C5A, C1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C39, C37, C38, C36, O16, O15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C22, C23, C24, C25, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C11, C12, C13, C14, C15}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C16, C17, C18, C19, C20}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21, C22, C23, C24, C25}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C26, C27, C28, C29, C30}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C31, C32, C33A, C34A, C35A}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C36, C37, C38, C39, C40}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41, C42, C43A, C44A, C45A}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C46, C47, C48, C49, C50}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C51, C52, C53A, C54A, C55A}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C56, C57, C58, C59, C60}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C61, C62, C63, C64, C65}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C66, C67, C68A, C69A, C70A}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C71, C72, C73, C74, C75}
7. Others
 Sof(P1B)=Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(C81B)=Sof(H81B)=Sof(C82B)=
 Sof(H82B)=Sof(C77B)=Sof(C78B)=Sof(H78B)=Sof(C89)=Sof(C90)=Sof(H90)=Sof(C91)=
 Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=1-FVAR(1)
 Sof(P1A)=Sof(C77A)=Sof(C82A)=Sof(H82A)=Sof(C81A)=Sof(H81A)=Sof(C80A)=
 Sof(C79A)=Sof(H79A)=Sof(C78A)=Sof(H78A)=Sof(C89A)=Sof(C90A)=Sof(H90A)=
 Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=Sof(C94A)=
 Sof(H94A)=FVAR(1)
 Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C7)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C84B)=Sof(H84B)=Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86B)=Sof(C87B)=
 Sof(H87B)=Sof(C88B)=Sof(H88B)=Sof(C83B)=1-FVAR(3)
 Sof(C83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=
 Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=FVAR(3)
 Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C53B)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(4)
 Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54A)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(4)
 Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69B)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70B)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(5)
 Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69A)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(5)
 Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C43B)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C42A)=1-FVAR(6)
 Sof(C42)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=
 Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(6)
 Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(7)
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(7)
 Sof(C57A)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C58A)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(8)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(8)
 Sof(C47A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(9)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(9)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C98A)=
 Sof(H98C)=Sof(H98D)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(C95A)=Sof(H95C)=Sof(H95D)=
 Sof(C97A)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C96A)=Sof(H96C)=Sof(H96D)=1-
 FVAR(10)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=
 Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(10)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(11)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(12)
 Sof(O14A)=1-FVAR(13)
 Sof(O14)=FVAR(13)
8.a Free rotating group:
 N1(C95,C96,C97,C98,C99,C100,C84B,C85B,C86B,C87B,C88B,C83B)
8.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B),
 C99A(H99C,H99D), C98A(H98C,H98D), N1A(H1AA,H1AB), C95A(H95C,H95D), C96A(H96C,
 H96D)
8.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C10A(H10A,H10B,
 H10C), C10B(H10D,H10E,H10F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33A(H33A,H33B,H33C),
 C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C),
 C45A(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C53A(H53A,H53B,H53C), C54A(H54A,H54B,H54C), C55A(H55A,H55B,H55C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68A(H68A,H68B,H68C),
 C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C75(H75A,H75B,H75C), C97(H97A,H97B,H97C), C100(H10G,H10H,H10I),
 C55B(H55D,H55E,H55F), C53B(H53D,H53E,H53F), C54B(H54D,H54E,H54F), C68B(H68D,
 H68E,H68F), C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C45B(H45D,H45E,H45F),
 C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C33B(H33D,H33E,H33F), C34B(H34D,
 H34E,H34F), C35B(H35D,H35E,H35F), C59A(H59D,H59E,H59F), C58A(H58D,H58E,H58F),
 C60A(H60D,H60E,H60F), C50A(H50D,H50E,H50F), C49A(H49D,H49E,H49F), C48A(H48D,
 H48E,H48F), C8(H8A,H8B,H8C), C97A(H97D,H97E,H97F), C3A(H3AA,H3AB,H3AC),
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C30A(H30D,H30E,H30F), C29A(H29D,H29E,
 H29F), C28A(H28D,H28E,H28F)
8.d Aromatic/amide H refined with riding coordinates:
 C82A(H82A), C81A(H81A), C79A(H79A), C78A(H78A), C79B(H79B), C81B(H81B),
 C82B(H82B), C78B(H78B), C84A(H84A), C85A(H85A), C86A(H86A), C87A(H87A),
 C88A(H88A), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C84B(H84B),
 C85B(H85B), C86B(H86B), C87B(H87B), C88B(H88B), C90A(H90A), C91A(H91A),
 C92A(H92A), C93A(H93A), C94A(H94A)
8.e Fitted hexagon refined as free rotating group:
 C77A(C82A,C81A,C80A,C79A,C78A), C79B(C80B,C81B,C82B,C77B,C78B), C83A(C84A,
 C85A,C86A,C87A,C88A), C89(C90,C91,C92,C93,C94), C89A(C90A,C91A,C92A,C93A,C94A)
;
_shelx_res_checksum              3099
_shelx_hkl_checksum              68312
_olex2_date_sample_data_collection 2015-02-28
_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 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.802