Templating metallocycles with a macrocycle: synthesis, structures and magnetic studies of {Cr<sub>11</sub>M<sub>2</sub>} complexes.
Alotaibi, Rajeh; Brookfield, Adam; Fowler, Jonathan M.; Whitehead, George F. S.; Lockyer, Selena J.; Timco, Grigore A.; Collison, David; Schnack, Jürgen; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 52 (2022) 20–23; doi:10.1039/d2dt03368b

data_7711857
_publ_section_title
;
 Templating metallocycles with a macrocycle: synthesis, structures and
 magnetic studies of {Cr<sub>11</sub>M<sub>2</sub>} complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20
_journal_page_last               23
_journal_paper_doi               10.1039/d2dt03368b
_journal_volume                  52
_journal_year                    2022
_chemical_formula_moiety
'C120 H222 Cr11.283 F15.283 N4 O44 Zn1.717, 0.554(H2 O), 1.699(C4 H10 O)'
_chemical_formula_sum
'C126.8 H240.11 Cr11.27 F15.27 N4 O46.26 Zn1.74'
_chemical_formula_weight         3550.23
_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   mixed
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.820(2)
_cell_angle_beta                 77.658(2)
_cell_angle_gamma                62.886(3)
_cell_formula_units_Z            2
_cell_length_a                   20.2660(6)
_cell_length_b                   21.0542(6)
_cell_length_c                   24.7966(6)
_cell_measurement_reflns_used    28180
_cell_measurement_temperature    150.06(14)
_cell_measurement_theta_max      75.1510
_cell_measurement_theta_min      1.7990
_cell_volume                     9195.3(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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.06(14)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_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 -21.00   1.00    1.00    --    5.00 -64.00  53.00   25
  2  \w      8.00  33.00   1.00    1.00    --    5.00  64.00-169.00   25
  3  \w    -93.00 -12.00   1.00    1.00    --  -45.40 -64.00  53.00   81
  4  \w    -79.00  16.00   1.00    1.00    --  -45.40  64.00-169.00   95
  5  \w   -154.00-114.00   1.00    2.00    -- -107.20 -64.00  53.00   40
  6  \w   -104.00 -79.00   1.00    2.00    -- -107.20  64.00-169.00   25
  7  \w    -85.00  44.00   1.00    1.00    --  -45.40  76.00-120.00  129
  8  \w    -15.00  27.00   1.00    1.00    --  -45.40  57.00 120.00   42
  9  \w    -56.00  42.00   1.00    1.00    --  -45.40  57.00  30.00   98
 10  \w   -132.00 -13.00   1.00    1.00    --  -45.40 -57.00 -60.00  119
 11  \w   -124.00 -97.00   1.00    2.00    -- -107.20  76.00  30.00   27
 12  \w   -196.00 -85.00   1.00    2.00    -- -107.20 -19.00 150.00  111
 13  \w   -196.00 -72.00   1.00    2.00    -- -107.20 -38.00 120.00  124
 14  \w   -106.00 -75.00   1.00    2.00    -- -107.20  76.00-120.00   31
 15  \w   -143.00 -82.00   1.00    2.00    -- -107.20  76.00 120.00   61
 16  \w   -147.00 -97.00   1.00    2.00    -- -107.20  76.00  60.00   50
 17  \w    -48.00 -18.00   1.00    2.00    -- -107.20 -19.00 150.00   30
 18  \w   -143.00 -19.00   1.00    2.00    -- -107.20  38.00 120.00  124
 19  \w   -147.00 -18.00   1.00    2.00    -- -107.20  76.00-150.00  129
 20  \w   -163.00 -68.00   1.00    2.00    -- -107.20 -38.00   0.00   95
 21  \w   -142.00 -71.00   1.00    2.00    -- -107.20  76.00   8.56   71
 22  \w    -80.00 -51.00   1.00    2.00    -- -107.20 -19.00 150.00   29
 23  \w   -120.00 -88.00   1.00    2.00    -- -107.20  76.00 150.00   32
 24  \w   -139.00 -27.00   1.00    2.00    -- -107.20  76.00 -30.00  112
 25  \w   -145.00 -79.00   1.00    2.00    -- -107.20  76.00 -90.00   66
 26  \w   -119.00 -27.00   1.00    2.00    -- -107.20  76.00  90.00   92
 27  \w    -51.00 -26.00   1.00    2.00    -- -107.20  57.00-120.00   25
 28  \w   -116.00 -89.00   1.00    2.00    -- -107.20  76.00-180.00   27
 29  \w    -87.00 -62.00   1.00    2.00    -- -107.20  57.00  30.00   25
 30  \w   -135.00-109.00   1.00    2.00    -- -107.20  57.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119512
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.081
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    6.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54568
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             3717
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.189
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3581
_refine_ls_number_reflns         36868
_refine_ls_number_restraints     21713
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1308P)^2^+4.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26260
_reflns_number_total             36868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03368b2.cif
_cod_data_source_block           rrepw389
_cod_depositor_comments
'Adding full bibliography for 7711856--7711857.cif.'
_cod_original_formula_sum
'C126.80 H240.11 Cr11.27 F15.27 N4 O46.26 Zn1.74'
_cod_database_code               7711857
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.387
_shelx_estimated_absorpt_t_min   0.298
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{Zn, Zn29}
3. Restrained distances
 C104-C101 = C103-C102
 1.54 with sigma of 0.02
 O45-C102 = O45-C104
 1.35 with sigma of 0.02
 O123-C124
 2.45 with sigma of 0.02
 C102-C104
 2.45 with sigma of 0.02
 O45-C103
 2.45 with sigma of 0.02
 O123-C125 = O123-C110
 1.35 with sigma of 0.02
 O45-C101
 2.45 with sigma of 0.02
 C125-C110
 2.45 with sigma of 0.02
 C126-C125 = C124-C110
 1.54 with sigma of 0.02
 O123-C126
 2.45 with sigma of 0.02
 Cr6A-F6A \\sim Cr6-F6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Zn) = Uanis(Zn29)
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
6. Same fragment restrains
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, O4, C6, C7, C8, C9, C10}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, O6, C11, C12, C13, C14, C15}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, O8, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C21, C22, C23, C24, C25}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O47, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O46, O12, C31, C32, C33, C34, C35}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C36, C37, C38, C39, C40}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C56, C57, C58, C59, C60}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C61, C62, C63, C64, C65}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C71, C72, C73, C74, C75}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O33, O34, C81, C82, C83, C84, C85}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O35, O36, C86, C87, C88, C89, C90}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O37, O38, C91, C92, C93, C94, C95}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O39, O40, C96, C97, C98, C99, C100}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41, O42, C111, C112, C1A, C1B, C1C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O43, O44, C1D, C1E, C1F, C1G, C1H}
{N1, N2, N3, N4, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1A, N2A, N3A, N4A, C105, C1I, C1J, C1K, C1L, C1M, C1N, C1O, C1P, C1Q}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41A, O42A, C106, C1R, C1S, C1T, C1U}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O39A, O40A, C96A, C97A, C98A, C99A, C107}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1A, O2A, C109, C2A, C3A, C4A, C5A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C11A, C12A, C13A, C14A, C15A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C16A, C17A, C18A, C19A, C20A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C21A, C22A, C23A, C24A, C25A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O47A, C26A, C27A, C28A, C29A, C30A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C36A, C37A, C38A, C39A, C40A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O46A, O12A, C31A, C32A, C33A, C34A, C35A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O37A, O38A, C91A, C92A, C93A, C94A, C95A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O35A, O36A, C86A, C87A, C88A, C89A, C90A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C76A, C77A, C78A, C79A, C80A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O33A, O34A, C81A, C82A, C83A, C84A, C85A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C71A, C72A, C73A, C74A, C75A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C61A, C62A, C63A, C64A, C65A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C51A, C52A, C53A, C54A, C55A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C41A, C42A, C43A, C44A, C45A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C46A, C47A, C48A, C49A, C50A}
7. Others
 Sof(Cr13)=Sof(Cr2)=Sof(Cr3)=Sof(Cr4)=Sof(Cr5)=Sof(Cr6)=Sof(Cr7)=Sof(Cr8)=
 Sof(Cr9)=Sof(Cr10)=Sof(Cr11)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F01C)=
 Sof(F020)=Sof(O1)=Sof(O2)=Sof(C1)=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)=Sof(O3)=
 Sof(O4)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(O5)=Sof(O6)=
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(O7)=Sof(O8)=
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(O9)=Sof(O10)=
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(O11)=Sof(O47)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(O46)=Sof(O12)=
 Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(O15)=Sof(O16)=
 Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(O17)=Sof(O18)=
 Sof(C41)=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)=Sof(O19)=Sof(O20)=
 Sof(C46)=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)=Sof(O21)=Sof(O22)=
 Sof(C51)=Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(O23)=Sof(O24)=
 Sof(C56)=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)=Sof(O25)=Sof(O26)=
 Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(O27)=Sof(O28)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(O29)=Sof(O30)=
 Sof(C71)=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)=Sof(O31)=Sof(O32)=
 Sof(C76)=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)=Sof(O33)=Sof(O34)=
 Sof(C81)=Sof(C82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(O35)=Sof(O36)=
 Sof(C86)=Sof(C87)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=
 Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(O37)=Sof(O38)=
 Sof(C91)=Sof(C92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=
 Sof(H94B)=Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(O39)=Sof(O40)=
 Sof(C96)=Sof(C97)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O41)=Sof(O42)=
 Sof(C111)=Sof(C112)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(O43)=Sof(O44)=
 Sof(C1D)=Sof(C1E)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C1G)=Sof(H1GA)=
 Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(N1A)=Sof(H1A)=
 Sof(N2A)=Sof(H2A)=Sof(N3A)=Sof(H3AA)=Sof(N4A)=Sof(H4AA)=Sof(C105)=Sof(H10G)=
 Sof(H10H)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=
 Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=
 Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=
 Sof(H1PB)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(N2)=Sof(H2)=Sof(N3)=Sof(H3)=Sof(N4)=Sof(H4)=Sof(C113)=
 Sof(H11A)=Sof(H11B)=Sof(C114)=Sof(H11C)=Sof(H11D)=Sof(C115)=Sof(H11E)=
 Sof(H11F)=Sof(C116)=Sof(H11G)=Sof(H11H)=Sof(C117)=Sof(H11I)=Sof(H11J)=
 Sof(C118)=Sof(H11K)=Sof(H11L)=Sof(C119)=Sof(H11M)=Sof(H11N)=Sof(C120)=
 Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12C)=Sof(H12D)=Sof(C122)=Sof(H12E)=
 Sof(H12F)=Sof(O04J)=Sof(H04A)=Sof(H04B)=Sof(O41A)=Sof(O42A)=Sof(C106)=Sof(C1R)=
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(H1TC)=
 Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(H1UC)=Sof(O39A)=Sof(O40A)=Sof(C96A)=Sof(C97A)=
 Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C99A)=Sof(H99D)=Sof(H99E)=
 Sof(H99F)=Sof(C107)=Sof(H10I)=Sof(H10J)=Sof(H10K)=Sof(F13A)=Sof(O43A)=
 Sof(O44A)=Sof(C108)=Sof(C1V)=Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(H1WC)=Sof(C1X)=
 Sof(H1XA)=Sof(H1XB)=Sof(H1XC)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=Sof(H1YC)=Sof(F0)=
 Sof(F01D)=Sof(Cr1A)=Sof(O1A)=Sof(O2A)=Sof(C109)=Sof(C2A)=Sof(C3A)=Sof(H3AB)=
 Sof(H3AC)=Sof(H3AD)=Sof(C4A)=Sof(H4AB)=Sof(H4AC)=Sof(H4AD)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(H5AC)=Sof(F1A)=Sof(Cr2A)=Sof(F2A)=Sof(O5A)=Sof(O6A)=Sof(C11A)=
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(O3A)=Sof(O4A)=
 Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10L)=Sof(H10M)=Sof(H10N)=Sof(O7A)=Sof(O8A)=
 Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(Cr3A)=Sof(O9A)=Sof(O10A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(Cr4A)=Sof(O11A)=Sof(O47A)=Sof(C26A)=Sof(C27A)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(O15A)=Sof(O16A)=
 Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(O46A)=Sof(O12A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(Cr5A)=Sof(F4A)=Sof(F3A)=Sof(F12A)=Sof(Cr)=Sof(O37A)=
 Sof(O38A)=Sof(C91A)=Sof(C92A)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=
 Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=Sof(O35A)=Sof(O36A)=Sof(C86A)=Sof(C87A)=Sof(C88A)=Sof(H88D)=
 Sof(H88E)=Sof(H88F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C90A)=
 Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(F11A)=Sof(Cr12)=Sof(O31A)=Sof(O32A)=
 Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=
 Sof(O33A)=Sof(O34A)=Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=
 Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=
 Sof(H85E)=Sof(H85F)=Sof(Cr9A)=Sof(F9A)=Sof(F10A)=Sof(O27A)=Sof(O28A)=Sof(C66A)=
 Sof(C67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(Cr8A)=
 Sof(O29A)=Sof(O30A)=Sof(C71A)=Sof(C72A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=
 Sof(H75E)=Sof(H75F)=Sof(O25A)=Sof(O26A)=Sof(C61A)=Sof(C62A)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(F8A)=Sof(O23A)=Sof(O24A)=Sof(C56A)=
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(Cr7A)=Sof(F7A)=
 Sof(O21A)=Sof(O22A)=Sof(C51A)=Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=Sof(Cr6A)=Sof(F6A)=Sof(O17A)=Sof(O18A)=Sof(C41A)=Sof(C42A)=
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(O19A)=Sof(O20A)=
 Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(F5A)=
 FVAR(1)
 Sof(C125)=Sof(H12G)=Sof(H12H)=Sof(C110)=Sof(H11O)=Sof(H11P)=Sof(C124)=
 Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(O123)=Sof(C126)=Sof(H12L)=Sof(H12M)=
 Sof(H12N)=FVAR(2)
 Sof(Zn29)=Sof(Zn)=0.5*(1-FVAR(4))
 Sof(Cr1)=Sof(F14)=FVAR(3)
8.a Riding coordinates:
 O04J(H04A,H04B)
8.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N1A(H1A), N2A(H2A), N3A(H3AA), N4A(H4AA)
8.c Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C114(H11C,H11D), C115(H11E,H11F), C116(H11G,H11H), C117(H11I,
 H11J), C118(H11K,H11L), C119(H11M,H11N), C120(H12A,H12B), C121(H12C,H12D),
 C122(H12E,H12F), C102(H10R,H10S), C104(H10W,H10X), C105(H10G,H10H), C1I(H1IA,
 H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB),
 C1N(H1NA,H1NB), C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C125(H12G,
 H12H), C110(H11O,H11P)
8.d Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), 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), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(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), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10D,H10E,H10F), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,H1HB,H1HC),
 C101(H10O,H10P,H10Q), C103(H10T,H10U,H10V), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,
 H1TC), C1U(H1UA,H1UB,H1UC), C98A(H98D,H98E,H98F), C99A(H99D,H99E,H99F),
 C107(H10I,H10J,H10K), C1W(H1WA,H1WB,H1WC), C1X(H1XA,H1XB,H1XC), C1Y(H1YA,H1YB,
 H1YC), C3A(H3AB,H3AC,H3AD), C4A(H4AB,H4AC,H4AD), C5A(H5AA,H5AB,H5AC),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C8A(H8AA,
 H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10L,H10M,H10N), C18A(H18D,H18E,H18F),
 C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
 C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F), C95A(H95D,H95E,H95F), C88A(H88D,
 H88E,H88F), C89A(H89D,H89E,H89F), C90A(H90D,H90E,H90F), C78A(H78D,H78E,H78F),
 C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C83A(H83D,H83E,H83F), C84A(H84D,
 H84E,H84F), C85A(H85D,H85E,H85F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F),
 C70A(H70D,H70E,H70F), C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,
 H75E,H75F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C53A(H53D,
 H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,
 H49E,H49F), C50A(H50D,H50E,H50F), C124(H12I,H12J,H12K), C126(H12L,H12M,H12N)
;
_shelx_res_checksum              82537
_shelx_hkl_checksum              14475
_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
;