One-, two- and three-dimensional interlocked polymers based on hybrid inorganic-organic rotaxanes.
Lockyer, Selena J.; Whitehead, George F. S.; Timco, Grigore A.; McInnes, Eric J. L.; Winpenny, Richard E. P.; Chemical communications (Cambridge, England) 60 (2024) 10124–10127; doi:10.1039/d4cc03566f

data_7133816
_publ_section_title
;
 One-, two- and three-dimensional interlocked polymers based on hybrid
 inorganic-organic rotaxanes.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10124
_journal_page_last               10127
_journal_paper_doi               10.1039/d4cc03566f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C66 H96 Cu4 N5 O20, C80 H144 Cr7 F8 Ni O32, C2 H3 N, 0.375(H2 O), 6.863(C4 H8 O), 0.637(C4 H6 O)'
_chemical_formula_sum            'C178 H302.48 Cr7 Cu4 F8 N6 Ni O59.88'
_chemical_formula_weight         4313.63
_chemical_name_common            '[Cr7Ni(O2CBu)16][Cu2(O2CBu)4]2(N5O4C26H24)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.2731(4)
_cell_length_b                   16.6464(2)
_cell_length_c                   37.7375(5)
_cell_measurement_reflns_used    21772
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      23.0350
_cell_measurement_theta_min      1.6340
_cell_volume                     22084.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_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  \f      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  \w   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
;
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037937000
_diffrn_orient_matrix_UB_12      -0.0249269000
_diffrn_orient_matrix_UB_13      -0.0138237000
_diffrn_orient_matrix_UB_21      -0.0185353000
_diffrn_orient_matrix_UB_22      -0.0135666000
_diffrn_orient_matrix_UB_23      -0.0011062000
_diffrn_orient_matrix_UB_31      -0.0051379000
_diffrn_orient_matrix_UB_32      0.0301581000
_diffrn_orient_matrix_UB_33      -0.0119346000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            109027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        21.026
_diffrn_reflns_theta_max         21.026
_diffrn_reflns_theta_min         1.584
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             9102
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2675
_refine_ls_number_reflns         26087
_refine_ls_number_restraints     12643
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1214P)^2^+72.8511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19199
_reflns_number_total             26087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03566f2.cif
_cod_data_source_block           m_sjl646c_5_c1_
_cod_database_code               7133816
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
2. Restrained distances
 Cu1-O37 \\sim Cu2-O38 \\sim Cu2-O42 \\sim Cu1-O41 \\sim Cu1-O43 \\sim Cu2-O44
\\sim Cu1-O39 \\sim Cu2-O40
 with sigma of 0.02
 C2-C1 \\sim C2A-C1
 with sigma of 0.02
 C7A-C6 \\sim C7-C6
 with sigma of 0.02
 C27A-C26 \\sim C27-C26
 with sigma of 0.02
 C47A-C46 \\sim C47-C46
 with sigma of 0.02
 C52A-C51 \\sim C52-C51
 with sigma of 0.02
 C67A-C66 \\sim C67-C66
 with sigma of 0.02
 N3-C84 \\sim N2-C82 \\sim N3-C81 \\sim N2-C81
 with sigma of 0.02
 C84-C83 \\sim C83-C82
 with sigma of 0.02
 C89-C87 \\sim C88-C86 \\sim C89-C87A \\sim C90A-C88A \\sim C90-C88 \\sim
C91-C89 \\sim C90-C86 \\sim C91-
 C87 \\sim C91A-C87A \\sim C91A-C89
 with sigma of 0.02
 C90A-C89 \\sim C90-C89 \\sim C89-C88 \\sim C89-C88A \\sim C88A-C87A \\sim
C88-C87 \\sim C87-C86 \\sim C91-
 C86 \\sim C91-C90 \\sim C91A-C90A
 with sigma of 0.02
 C108-C107 \\sim C149-C107
 with sigma of 0.02
 C150-C112 \\sim C113-C112
 with sigma of 0.02
 C148-C132 \\sim C133-C132
 with sigma of 0.02
 C138-C137 \\sim C147-C137
 with sigma of 0.02
3. Restrained planarity
 C92, C86, C87, C88, C89, C90, C91, O33
 with sigma of 0.01
 C85, N2, N3, C81, C82, C83, C84
 with sigma of 0.01
 C92, C87A, C88A, C90A, C91A, C89
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C52A \\sim C3_5 \\sim C3 \\sim C149 \\sim C4 \\sim C4_9 \\sim C5 \\sim
C147 \\sim C7 \\sim O1_4 \\sim C8 \\sim C1_8 \\sim C9 \\sim C2_11 \\sim C10
\\sim C67A \\sim C27 \\sim C148 \\sim C28 \\sim C150 \\sim C29 \\sim C4_4 \\sim
C30 \\sim C2_7 \\sim C47 \\sim O1_9 \\sim C48 \\sim C3_10 \\sim C49 \\sim C1_12
\\sim C50 \\sim C54A \\sim C52 \\sim C69A \\sim C53 \\sim C1B \\sim C54 \\sim
C1E \\sim C55 \\sim C1H \\sim C67 \\sim C1K \\sim C68 \\sim C2_4 \\sim C69
\\sim C1_5 \\sim C70 \\sim O1_7 \\sim C87 \\sim C4_7 \\sim C88 \\sim C3_8 \\sim
C90 \\sim C2_9 \\sim C91 \\sim C1_10 \\sim C108 \\sim O1_11 \\sim C109 \\sim
C4_11 \\sim C110 \\sim C3_12 \\sim C111 \\sim C53A \\sim C113 \\sim C55A \\sim
C114 \\sim C68A \\sim C115 \\sim C70A \\sim C116 \\sim C1A \\sim C133 \\sim C1C
\\sim C134 \\sim C1D \\sim C135 \\sim C1F \\sim C136 \\sim C1G \\sim C138 \\sim
C1I \\sim C139 \\sim C1J \\sim C140 \\sim C1L \\sim C141 \\sim C1_4 \\sim C87A
\\sim C3_4 \\sim C88A \\sim O1_5 \\sim C90A \\sim C2_5 \\sim C91A \\sim C4_5
\\sim C2A \\sim C1_7 \\sim C3A \\sim C3_7 \\sim C4A \\sim O1_8 \\sim C5A \\sim
C2_8 \\sim C7A \\sim C4_8 \\sim C8A \\sim C1_9 \\sim C9A \\sim C3_9 \\sim C10A
\\sim O1_10 \\sim C27A \\sim C2_10 \\sim C28A \\sim C4_10 \\sim C29A \\sim
C1_11 \\sim C30A \\sim C3_11 \\sim C47A \\sim O1_12 \\sim C48A \\sim C2_12
\\sim C49A \\sim C4_12 \\sim C50A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
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(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)
5. Rigid body (RIGU) restrains
 C2, C52A, C3_5, C3, C149, C4, C4_9, C5, C147, C7, O1_4, C8, C1_8, C9, C2_11,
 C10, C67A, C27, C148, C28, C150, C29, C4_4, C30, C2_7, C47, O1_9, C48, C3_10,
 C49, C1_12, C50, C54A, C52, C69A, C53, C1B, C54, C1E, C55, C1H, C67, C1K, C68,
 C2_4, C69, C1_5, C70, O1_7, C87, C4_7, C88, C3_8, C90, C2_9, C91, C1_10, C108,
 O1_11, C109, C4_11, C110, C3_12, C111, C53A, C113, C55A, C114, C68A, C115,
 C70A, C116, C1A, C133, C1C, C134, C1D, C135, C1F, C136, C1G, C138, C1I, C139,
 C1J, C140, C1L, C141, C1_4, C87A, C3_4, C88A, O1_5, C90A, C2_5, C91A, C4_5,
 C2A, C1_7, C3A, C3_7, C4A, O1_8, C5A, C2_8, C7A, C4_8, C8A, C1_9, C9A, C3_9,
 C10A, O1_10, C27A, C2_10, C28A, C4_10, C29A, C1_11, C30A, C3_11, C47A, O1_12,
 C48A, C2_12, C49A, C4_12, C50A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 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
{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
{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
{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
{O11, O12, C26, C27, C28, C29, C30}
{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
{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
{O9, O10, C21, C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C147, C1A, C1B, C1C}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13, O14, C31, C32, C33, C34, C35}
{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
{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
{O51, O52, C142, C143, C144, C145, C146}
{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
{O43, O44, C122, C123, C124, C125, C126}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C150, C1J, C1K, C1L}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C52A, C53A, C54A, C55A}
{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
{O49, O50, C137, C138, C139, C140, C141}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C149, C1G, C1H, C1I}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O39, O40, C112, C113, C114, C115, C116}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O41, O42, C117, C118, C119, C120, C121}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67A, C68A, C69A, C70A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O45, O46, C127, C128, C129, C130, C131}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C148, C1D, C1E, C1F}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O47, O48, C132, C133, C134, C135, C136}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O37, O38, C107, C108, C109, C110, C111}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C2A, C3A, C4A, C5A}
7. Others
 Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=
 Sof(H91A)=1-FVAR(1)
 Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(3)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(3)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(4)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(4)
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(5)
 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(5)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(6)
 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)=FVAR(6)
 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)=1-FVAR(7)
 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)=FVAR(7)
 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)=1-FVAR(8)
 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(8)
 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)=1-FVAR(9)
 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)=FVAR(9)
 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)=1-FVAR(10)
 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)=FVAR(10)
 Sof(C147)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(11)
 Sof(C138)=Sof(C139)=Sof(H13S)=Sof(H13T)=Sof(H13U)=Sof(C140)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C141)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(11)
 Sof(C148)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(12)
 Sof(C133)=Sof(C134)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C135)=Sof(H13M)=
 Sof(H13N)=Sof(H13O)=Sof(C136)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=FVAR(12)
 Sof(C149)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(H1HC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=1-FVAR(13)
 Sof(C108)=Sof(C109)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(13)
 Sof(C150)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=
 Sof(H1KC)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=1-FVAR(14)
 Sof(C113)=Sof(C114)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C115)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C116)=Sof(H11M)=Sof(H11N)=Sof(H11O)=FVAR(14)
 Sof(O53)=Sof(H53G)=Sof(H53H)=FVAR(15)
 Fixed Sof: Cr1(0.875) Cr2(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875) Cr6(0.875)
 Cr7(0.875) Cr8(0.875) Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125)
 Ni6(0.125) Ni7(0.125) Ni8(0.125) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
8.a Riding coordinates:
 O53(H53G,H53H)
8.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
8.c 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),
 C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C114(H11G,
 H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O), C119(H11P,H11Q,H11R),
 C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C124(H12G,H12H,H12I), C125(H12J,
 H12K,H12L), C126(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C130(H13D,H13E,H13F),
 C131(H13G,H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,H13N,H13O), C136(H13P,
 H13Q,H13R), C139(H13S,H13T,H13U), C140(H14D,H14E,H14F), C141(H14G,H14H,H14I),
 C144(H14J,H14K,H14L), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC),
 C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,
 H55E,H55F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F),
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,
 H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,H1JC), C1K(H1KA,H1KB,H1KC),
 C1L(H1LA,H1LB,H1LC)
8.d Aromatic/amide H refined with riding coordinates:
 C81(H81), C82(H82), C84(H84), C87(H87), C88(H88), C90(H90), C91(H91),
 C97(H97), C98(H98), C100(H100), C101(H101), C104(H104), C105(H105), C106(H106),
  C87A(H87A), C88A(H88A), C90A(H90A), C91A(H91A)
8.e Idealised Me refined with riding coordinates:
 C067(H06A,H06B,H06C)
;
_shelx_res_checksum              5371
_shelx_hkl_checksum              32845
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 10.163
_oxdiff_exptl_absorpt_empirical_full_min 0.175