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_7133815
_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, 7.954(C3 H6 O), 1.209(H2 O)'
_chemical_formula_sum            'C170.2 H290.65 Cr7 Cu4 F8 N5 Ni O61.2'
_chemical_formula_weight         4215.08
_chemical_name_common            '[Cr7Ni(O2CBu)16]2[Cu2(O2CBu)4]3(N5O4C26H24)2'
_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                 104.391(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8191(4)
_cell_length_b                   19.6641(3)
_cell_length_c                   43.9326(7)
_cell_measurement_reflns_used    25411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.6810
_cell_measurement_theta_min      1.8210
_cell_volume                     22441.9(6)
_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 0.797
_diffrn_measured_fraction_theta_max 0.739
_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
;
_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      -0.0126492000
_diffrn_orient_matrix_UB_12      -0.0280129000
_diffrn_orient_matrix_UB_13      0.0038223000
_diffrn_orient_matrix_UB_21      -0.0207077000
_diffrn_orient_matrix_UB_22      0.0201762000
_diffrn_orient_matrix_UB_23      0.0006262000
_diffrn_orient_matrix_UB_31      -0.0106661000
_diffrn_orient_matrix_UB_32      -0.0060117000
_diffrn_orient_matrix_UB_33      -0.0157194000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.797
_diffrn_reflns_Laue_measured_fraction_max 0.739
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            91439
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         1.571
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59771
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             8882
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2833
_refine_ls_number_reflns         32627
_refine_ls_number_restraints     12415
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1133P)^2^+5.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23173
_reflns_number_total             32627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03566f2.cif
_cod_data_source_block           m_sjl646b_1_c1_
_cod_original_formula_sum        'C170.20 H290.65 Cr7 Cu4 F8 N5 Ni O61.20'
_cod_database_code               7133815
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
{Cr2A, Ni2A}
2. Restrained distances
 O36-O64
 -2.9 with sigma of 0.02
 Cr2A-F1 \\sim Cr2-F1 \\sim Cr2-F2 \\sim Cr2A-F2
 with sigma of 0.02
 O6-C11A \\sim O6-C11 \\sim O8-C16 \\sim O8-C16A \\sim O1-C1 \\sim O1-C1A \\sim
O3-C6A \\sim O3-C6
 with sigma of 0.02
 O6-C11 \\sim O6-C11A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26
 with sigma of 0.02
 C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C37-C36 \\sim C37A-C36
 with sigma of 0.02
 C171-C112 \\sim C113-C112
 with sigma of 0.02
 C181-C133 \\sim C135-C133 \\sim C1E-C133 \\sim C1F-C133 \\sim C136-C133 \\sim
C134-C133
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O64 \\sim C34A \\sim C13A \\sim C167 \\sim C35 \\sim O56 \\sim O4A \\sim C177
\\sim C20 \\sim O61 \\sim C116 \\sim O65 \\sim C18A \\sim C157 \\sim C29A \\sim
C179 \\sim C16 \\sim C162 \\sim C30 \\sim O63 \\sim C40 \\sim O62 \\sim O5A
\\sim C175 \\sim O7A \\sim O54 \\sim C2A \\sim C173 \\sim C9A \\sim C164 \\sim
C39A \\sim C174 \\sim C1C \\sim C169 \\sim C18 \\sim C176 \\sim C28 \\sim O58
\\sim C33 \\sim O173 \\sim C38 \\sim C170 \\sim C114 \\sim C178 \\sim C135
\\sim O55 \\sim C12A \\sim C172 \\sim Cr2A \\sim C156 \\sim C17A \\sim C180
\\sim O2A \\sim C147 \\sim C4A \\sim C165 \\sim C7A \\sim C158 \\sim C27A \\sim
C151 \\sim C37A \\sim C163 \\sim C32A \\sim C148 \\sim C171 \\sim C161 \\sim
C181 \\sim C149 \\sim C17 \\sim C160 \\sim C19 \\sim O53 \\sim C27 \\sim O59
\\sim C29 \\sim C152 \\sim C32 \\sim O60 \\sim C34 \\sim C150 \\sim C37 \\sim
C168 \\sim C39 \\sim C153 \\sim C113 \\sim O57 \\sim C115 \\sim C154 \\sim C134
\\sim C159 \\sim C136 \\sim C155 \\sim C11A \\sim C166 \\sim C14A \\sim Cr2
\\sim C15A \\sim Ni2 \\sim Ni2A \\sim O2 \\sim C16A \\sim C1 \\sim C19A \\sim
C1F \\sim C20A \\sim C3 \\sim C1A \\sim C4 \\sim C3A \\sim C5 \\sim C5A \\sim
O4 \\sim C6A \\sim C6 \\sim C8A \\sim C7 \\sim C10A \\sim C8 \\sim C28A \\sim
C9 \\sim C30A \\sim C10 \\sim C38A \\sim O5 \\sim C40A \\sim C11 \\sim C33A
\\sim C12 \\sim C35A \\sim C13 \\sim C1B \\sim C14 \\sim C1D \\sim C15 \\sim
C1E \\sim O7 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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(C16A) = Uanis(C16)
Uanis(Cr2A) = Uanis(Ni2A)
4. Rigid body (RIGU) restrains
 O64, C34A, C13A, C167, C35, O56, O4A, C177, C20, O61, C116, O65, C18A, C157,
 C29A, C179, C16, C162, C30, O63, C40, O62, O5A, C175, O7A, O54, C2A, C173, C9A,
  C164, C39A, C174, C1C, C169, C18, C176, C28, O58, C33, O173, C38, C170, C114,
 C178, C135, O55, C12A, C172, Cr2A, C156, C17A, C180, O2A, C147, C4A, C165, C7A,
  C158, C27A, C151, C37A, C163, C32A, C148, C171, C161, C181, C149, C17, C160,
 C19, O53, C27, O59, C29, C152, C32, O60, C34, C150, C37, C168, C39, C153, C113,
  O57, C115, C154, C134, C159, C136, C155, C11A, C166, C14A, Cr2, C15A, Ni2,
 Ni2A, O2, C16A, C1, C19A, C1F, C20A, C3, C1A, C4, C3A, C5, C5A, O4, C6A, C6,
 C8A, C7, C10A, C8, C28A, C9, C30A, C10, C38A, O5, C40A, C11, C33A, C12, C35A,
 C13, C1B, C14, C1D, C15, C1E, O7, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. 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
{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
{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
{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
{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
{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
{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
{O11, O12, C26, C27, C28, C29, C30}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, C16A, C17A, C19A, C18A, C20A}
{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
{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
{O17, O18, C41, C42, C43, C44, C45}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C6A, C7A, C8A, C9A, C10A}
{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
{O49, O50, C137, C138, C139, C140, C141}
{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
{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
{O27, O28, C66, C67, C68, C69, C70}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O58, C162, C163, C164}
{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}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O63, C177, C175, C176}
{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}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O55, C153, C154, C155}
{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
{C37A, C38A, C39A, C40A}
{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
{C171, C1B, C1C, C1D}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O173, C178, C179, C180}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, C11A, C12A, C14A, C13A, C15A}
{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}
{O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2A, C1A, C2A, C3A, C4A, C5A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O54, C150, C151, C152}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O56, C156, C157, C158}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32A, C33A, C34A, C35A}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O57, C159, C160, C161}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O64, C173, C172, C174}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O59, C165, C166, C167}
{O53, C147, C148, C149} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O60, C168, C169, C170}
{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}
{C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C181, C1E, C1F}
6. Others
 Sof(O5A)=Sof(C11A)=Sof(C12A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(O7A)=Sof(C16A)=Sof(C17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(O2A)=Sof(C1A)=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)=
 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(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(Cr2A)=0.875*(1-FVAR(2))
 Sof(Ni2A)=0.125*(1-FVAR(2))
 Sof(Ni2)=0.125*FVAR(2)
 Sof(Cr2)=0.875*FVAR(2)
 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(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(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(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)=FVAR(1)
 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(2)
 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(2)
 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)=1-FVAR(3)
 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)=FVAR(3)
 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)=1-FVAR(4)
 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)=FVAR(4)
 Sof(C171)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(5)
 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(5)
 Sof(O173)=Sof(C178)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=Sof(C179)=Sof(C180)=
 Sof(H18J)=Sof(H18K)=Sof(H18L)=1-FVAR(6)
 Sof(O55)=Sof(C153)=Sof(H15M)=Sof(H15N)=Sof(H15O)=Sof(C154)=Sof(C155)=
 Sof(H15P)=Sof(H15Q)=Sof(H15R)=FVAR(6)
 Sof(O64)=Sof(C173)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C172)=Sof(C174)=
 Sof(H17G)=Sof(H17H)=Sof(H17I)=FVAR(7)
 Sof(O65)=Sof(HD)=Sof(H65)=1-FVAR(8)
 Sof(O59)=Sof(C165)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C166)=Sof(C167)=
 Sof(H16M)=Sof(H16N)=Sof(H16O)=FVAR(8)
 Sof(O60)=Sof(C168)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C169)=Sof(C170)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(9)
 Sof(C181)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(10)
 Sof(C134)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C135)=Sof(H13P)=Sof(H13Q)=
 Sof(H13R)=Sof(C136)=Sof(H13S)=Sof(H13T)=Sof(H13U)=FVAR(10)
 Sof(O62)=Sof(H62A)=Sof(H62B)=FVAR(11)
 Sof(O63)=Sof(C177)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C175)=Sof(C176)=
 Sof(H17M)=Sof(H17N)=Sof(H17O)=FVAR(12)
 Fixed Sof: Cr1(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875) Cr6(0.875) Cr7(0.875)
 Cr8(0.875) Ni1(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni6(0.125) Ni7(0.125)
 Ni8(0.125) O61(0.5) H61A(0.5) H61B(0.5)
7.a Riding coordinates:
 O61(H61A,H61B), O62(H62A,H62B), O65(HD,H65)
7.b Secondary CH2 refined with riding coordinates:
 N01P(H01A,H01B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B)
7.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(H13G,H13H,H13I),
 C131(H13J,H13K,H13L), C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C136(H13S,
 H13T,H13U), C139(H13V,H13W,H13X), C140(H14G,H14H,H14I), C141(H14J,H14K,H14L),
 C144(H14M,H14N,H14O), C145(H14P,H14Q,H14R), C146(H14S,H14T,H14U), C147(H14V,
 H14W,H14X), C149(H14Y,H,HA), C150(H15G,H15H,H15I), C152(H15J,H15K,H15L),
 C153(H15M,H15N,H15O), C155(H15P,H15Q,H15R), C156(H15S,H15T,H15U), C158(H15V,
 H15W,H15X), C159(H15Y,HB,HC), C161(H16A,H16B,H16C), C162(H16D,H16E,H16F),
 C164(H16G,H16H,H16I), C165(H16J,H16K,H16L), C167(H16M,H16N,H16O), C168(H16P,
 H16Q,H16R), C170(H17A,H17B,H17C), C14A(H14D,H14E,H14F), C13A(H13D,H13E,H13F),
 C15A(H15D,H15E,H15F), C19A(H19D,H19E,H19F), C18A(H18D,H18E,H18F), C20A(H20D,
 H20E,H20F), 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), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C33A(H33D,H33E,H33F), C34A(H34D,
 H34E,H34F), C35A(H35D,H35E,H35F), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC),
 C1D(H1DA,H1DB,H1DC), C173(H17D,H17E,H17F), C174(H17G,H17H,H17I), C177(H17J,
 H17K,H17L), C176(H17M,H17N,H17O), C178(H17P,H17Q,H17R), C180(H18J,H18K,H18L),
 C181(H18G,H18H,H18I), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC)
7.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)
;
_shelx_res_checksum              65399
_shelx_hkl_checksum              2371
_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 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.681