#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:58:11 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134708.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134708
loop_
_publ_author_name
'Geue, Niklas'
'Renningholtz, Tim'
'Whitehead, George F. S.'
'Timco, Grigore A.'
'Trujillo, Cristina'
'Barran, Perdita E.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Energetics of carboxylate-metal bonds in polymetallic rings.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11049
_journal_page_last               11052
_journal_paper_doi               10.1039/d5cc01911g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C80 H144 Cr7 F8 Ni O32, 1(C6 H12 N)'
_chemical_formula_sum            'C86 H160 Cr7 F8 N Ni O32'
_chemical_formula_weight         2294.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.138(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1697(5)
_cell_length_b                   29.3283(8)
_cell_length_c                   20.8382(7)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      51.0250
_cell_measurement_theta_min      2.3800
_cell_volume                     11360.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    130.00 171.00   1.00    5.00    --   82.70  43.00 -44.00   41
  2  ω     -6.00 103.00   1.00    5.00    --   82.70  43.00 -44.00  109
  3  ω    -74.00  72.00   1.00    1.00    --    0.00  30.00-180.00  146
  4  ω    -24.00   1.00   1.00    1.00    --    0.00  43.00 -44.00   25
  5  ω     -7.00 141.00   1.00    5.00    --   82.70  30.00-120.00  148
  6  ω     70.00  95.00   1.00    5.00    --   82.70  40.00  60.00   25
  7  ω     75.00 105.00   1.00    5.00    --   82.70  50.00  60.00   30
  8  ω     11.00  40.00   1.00    5.00    --   82.70  50.00  60.00   29
  9  ω     -7.00  25.00   1.00    5.00    --   82.70  40.00  60.00   32
 10  ω     -3.00 166.00   1.00    5.00    --   82.70  40.00-150.00  169
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253208000
_diffrn_orient_matrix_UB_12      0.0253428000
_diffrn_orient_matrix_UB_13      -0.0550588000
_diffrn_orient_matrix_UB_21      -0.0722012000
_diffrn_orient_matrix_UB_22      0.0256934000
_diffrn_orient_matrix_UB_23      -0.0189207000
_diffrn_orient_matrix_UB_31      0.0317085000
_diffrn_orient_matrix_UB_32      0.0381816000
_diffrn_orient_matrix_UB_33      0.0492310000
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54250
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.072
_diffrn_reflns_theta_max         64.072
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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    1.342
_exptl_crystal_description       plate
_exptl_crystal_F_000             4828
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1786
_refine_ls_number_reflns         18420
_refine_ls_number_restraints     7908
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8441
_reflns_number_total             18420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01911g2.cif
_cod_data_source_block           lrepw483
_cod_depositor_comments
'Adding full bibliography for 7134703--7134709.cif.'
_cod_database_code               7134708
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.555
_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
 C3-C2 = C4-C3 = C5-C2
 1.5 with sigma of 0.02
 C29-C28 = C28-C27 = C30-C27 = C24-C23 = C23-C22 = C25A-C22A = C25-C22 = C24A-
 C23A = C23A-C22A = C19-C18 = C20A-C17A = C20-C17 = C18A-C17A = C18-C17 = C19A-
 C18A = C14-C13 = C13-C12 = C15A-C12A = C15-C12 = C13A-C12A = C14A-C13A = C5-C2
 = C3A-C2A = C4A-C3A = C5A-C2A = C4-C3 = C3-C2 = C80-C77 = C79A-C78A = C78A-
 C77A = C78-C77 = C80A-C77A = C79-C78 = C74-C73 = C73-C72 = C75A-C72A = C75-C72
 = C73A-C72A = C74A-C73A = C9-C8 = C7A-C10A = C8-C7 = C7-C10 = C8A-C7A = C9A-
 C8A = C70-C67 = C70A-C67A = C68-C67 = C68A-C67A = C69A-C68A = C69-C68 = C65A-
 C62A = C63-C62 = C64-C63 = C63A-C62A = C65-C62 = C64A-C63A = C59A-C58A = C60-
 C57 = C58A-C57A = C58-C57 = C60A-C57A = C59-C58 = C55A-C52A = C53A-C52A = C54A-
 C53A = C54-C53 = C53-C52 = C55-C52 = C43A-C42A = C45-C42 = C44A-C43A = C45A-
 C42A = C43-C42 = C44-C43 = C39A-C38A = C39-C38 = C38A-C37A = C38-C37 = C40A-
 C37A = C40-C37 = C34-C33 = C35A-C32A = C33-C32 = C33A-C32A = C34A-C33A = C35-
 C32 = C50-C47 = C48-C47 = C49-C48
 1.5 with sigma of 0.02
 C83A-C82A = C83A-N1A
 1.45 with sigma of 0.02
 C57-C56 \\sim C57A-C56 \\sim C52-C51 \\sim C52A-C51 \\sim C62-C61 \\sim
C62A-C61 \\sim C42-C41 \\sim C42A-
 C41 \\sim C32A-C31 \\sim C32-C31 \\sim C47-C46 \\sim C27-C26 \\sim C22-C21
\\sim C22A-C21 \\sim C12-C11 ~
 C12A-C11 \\sim C17-C16 \\sim C17A-C16 \\sim C2-C1 \\sim C2A-C1 \\sim C7-C6
\\sim C7A-C6 \\sim C72-C71 ~
 C72A-C71 \\sim C67-C66 \\sim C67A-C66 \\sim C37A-C36 \\sim C37-C36 \\sim
C77A-C76 \\sim C77-C76
 with sigma of 0.02
 C37A-C36 \\sim C37-C36
 with sigma of 0.02
3. 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(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)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C42A, C43A, C44A, C45A}
{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
{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
{O5, O6, C11, C12, C13, C14, C15}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C2A, C3A, C4A, C5A}
{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
{C37A, C38A, C39A, C40A}
{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
{C72A, C73A, C74A, C75A}
{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
{O11, O12, C26, C27, C28, C29, C30}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22A, C23A, C24A, C25A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C12A, C13A, C14A, C15A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57A, C58A, C59A, C60A}
{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
{O25, O26, C61, C62, C63, C64, C65}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C77A, C78A, C79A, C80A}
{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
{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
{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
{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
{O27, O28, C66, C67, C68, C69, C70}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C17A, C18A, C19A, C20A}
{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
{O17, O18, C41, C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32A, C33A, C34A, C35A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A}
6. Others
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C77A)=Sof(H77A)=
 Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=
 Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C67)=Sof(H67)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=
 Sof(H82A)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(C84A)=
 Sof(H84C)=Sof(H84D)=Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86C)=Sof(H86D)=FVAR(1)
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C57A)=
 Sof(H57A)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C62A)=Sof(H62A)=
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(2)
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57)=Sof(C58)=
 Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(2)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=1-FVAR(3)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=FVAR(3)
 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)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C2A(H2A), C7(H7), C7A(H7A), C12(H12), C12A(H12A), C17(H17),
 C17A(H17A), C22(H22), C22A(H22A), C27(H27), C32(H32), C32A(H32A), C37(H37),
 C42(H42), C42A(H42A), C47(H47), C52(H52), C52A(H52A), C57(H57), C57A(H57A),
 C62(H62), C62A(H62A), C67(H67), C67A(H67A), C72(H72), C72A(H72A), C77(H77),
 C77A(H77A), C37A(H37A)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB), C8(H8A,H8B), C8A(H8AA,H8AB), C13(H13A,H13B),
 C13A(H13C,H13D), C18(H18A,H18B), C18A(H18C,H18D), C23(H23A,H23B), C23A(H23C,
 H23D), C28(H28A,H28B), C33(H33A,H33B), C33A(H33C,H33D), C38(H38A,H38B),
 C43(H43A,H43B), C43A(H43C,H43D), C48(H48A,H48B), C53(H53A,H53B), C53A(H53C,
 H53D), C58(H58A,H58B), C58A(H58C,H58D), C63(H63A,H63B), C63A(H63C,H63D),
 C68(H68A,H68B), C68A(H68C,H68D), C73(H73A,H73B), C73A(H73C,H73D), C78(H78A,
 H78B), C78A(H78C,H78D), N1(H1A,H1B), C83(H83A,H83B), C84(H84A,H84B), C83A(H83C,
 H83D), N1A(H1AA,H1AB), C84A(H84C,H84D), C38A(H38C,H38D)
7.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C19A(H19D,H19E,
 H19F), C20A(H20D,H20E,H20F), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C69A(H69D,H69E,H69F), C70A(H70D,H70E,
 H70F), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C74A(H74D,H74E,H74F),
 C75A(H75D,H75E,H75F), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C79A(H79D,H79E,
 H79F), C80A(H80D,H80E,H80F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F)
7.d Aromatic/amide H refined with riding coordinates:
 C82(H82), C85(H85), C82A(H82A), C85A(H85A)
7.e X=CH2 refined with riding coordinates:
 C81(H81A,H81B), C86(H86A,H86B), C81A(H81C,H81D), C86A(H86C,H86D)
;
_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 3.326
_oxdiff_exptl_absorpt_empirical_full_min 0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.78969(8) -0.12804(4) 0.71799(8) 0.1081(5) Uani 0.875 1 d . U P . .
Cr2 Cr 0.62962(7) -0.10855(5) 0.75324(8) 0.1061(5) Uani 0.875 1 d . U P . .
Cr3 Cr 0.55856(7) -0.01504(5) 0.80759(8) 0.1089(5) Uani 0.875 1 d . U P . .
Cr4 Cr 0.58453(8) 0.09808(5) 0.79452(9) 0.1163(5) Uani 0.875 1 d . U P . .
Cr5 Cr 0.72693(8) 0.16298(5) 0.78303(9) 0.1209(6) Uani 0.875 1 d . U P . .
Cr6 Cr 0.88168(7) 0.14490(4) 0.73505(7) 0.0954(4) Uani 0.875 1 d . U P . .
Cr7 Cr 0.96271(8) 0.04870(5) 0.69949(9) 0.1159(5) Uani 0.875 1 d . U P . .
Cr8 Cr 0.92001(7) -0.06259(4) 0.68164(8) 0.0978(4) Uani 0.875 1 d . U P . .
Ni1 Ni 0.78969(8) -0.12804(4) 0.71799(8) 0.1081(5) Uani 0.125 1 d . U P . .
Ni2 Ni 0.62962(7) -0.10855(5) 0.75324(8) 0.1061(5) Uani 0.125 1 d . U P . .
Ni3 Ni 0.55856(7) -0.01504(5) 0.80759(8) 0.1089(5) Uani 0.125 1 d . U P . .
Ni4 Ni 0.58453(8) 0.09808(5) 0.79452(9) 0.1163(5) Uani 0.125 1 d . U P . .
Ni5 Ni 0.72693(8) 0.16298(5) 0.78303(9) 0.1209(6) Uani 0.125 1 d . U P . .
Ni6 Ni 0.88168(7) 0.14490(4) 0.73505(7) 0.0954(4) Uani 0.125 1 d . U P . .
Ni7 Ni 0.96271(8) 0.04870(5) 0.69949(9) 0.1159(5) Uani 0.125 1 d . U P . .
Ni8 Ni 0.92001(7) -0.06259(4) 0.68164(8) 0.0978(4) Uani 0.125 1 d . U P . .
F1 F 0.8477(2) -0.07394(12) 0.7299(2) 0.0959(11) Uani 1 1 d . U . . .
F2 F 0.8920(2) 0.00007(12) 0.6770(2) 0.0894(10) Uani 1 1 d . U . . .
F3 F 0.8999(2) 0.07975(13) 0.7433(2) 0.0905(10) Uani 1 1 d . U . . .
F4 F 0.7819(2) 0.13046(13) 0.7322(2) 0.0956(11) Uani 1 1 d . U . . .
F5 F 0.6870(2) 0.10579(15) 0.8028(2) 0.1039(12) Uani 1 1 d . U . . .
F6 F 0.5950(2) 0.03637(15) 0.7665(2) 0.1035(12) Uani 1 1 d . U . . .
F7 F 0.6399(2) -0.04953(15) 0.7952(2) 0.0999(11) Uani 1 1 d . U . . .
F8 F 0.7069(2) -0.09072(13) 0.7134(2) 0.0945(11) Uani 1 1 d . U . . .
O1 O 0.7332(4) -0.1838(2) 0.7066(4) 0.148(2) Uani 1 1 d D U . . .
O2 O 0.6211(3) -0.1679(2) 0.7093(4) 0.1299(19) Uani 1 1 d D U . . .
C1 C 0.6681(5) -0.1935(3) 0.6983(6) 0.136(3) Uani 1 1 d D U . . .
C2 C 0.6478(13) -0.2433(4) 0.6843(11) 0.171(6) Uani 0.571(5) 1 d D U P A 1
H2 H 0.597544 -0.243066 0.655827 0.205 Uiso 0.571(5) 1 calc R U P A 1
C3 C 0.6921(13) -0.2659(6) 0.6441(12) 0.178(7) Uani 0.571(5) 1 d D U P A 1
H3A H 0.677925 -0.298287 0.637090 0.214 Uiso 0.571(5) 1 calc R U P A 1
H3B H 0.743494 -0.264711 0.668061 0.214 Uiso 0.571(5) 1 calc R U P A 1
C4 C 0.6822(18) -0.2426(10) 0.5787(13) 0.222(11) Uani 0.571(5) 1 d D U P A 1
H4A H 0.711689 -0.257838 0.552739 0.333 Uiso 0.571(5) 1 calc R U P A 1
H4B H 0.631424 -0.244173 0.554734 0.333 Uiso 0.571(5) 1 calc R U P A 1
H4C H 0.696882 -0.210655 0.585653 0.333 Uiso 0.571(5) 1 calc R U P A 1
C5 C 0.644(2) -0.2692(8) 0.7457(13) 0.220(11) Uani 0.571(5) 1 d D U P A 1
H5A H 0.614227 -0.252457 0.769644 0.330 Uiso 0.571(5) 1 calc R U P A 1
H5B H 0.623216 -0.299412 0.733372 0.330 Uiso 0.571(5) 1 calc R U P A 1
H5C H 0.692796 -0.272727 0.774200 0.330 Uiso 0.571(5) 1 calc R U P A 1
C2A C 0.6452(19) -0.2410(6) 0.6717(15) 0.179(7) Uani 0.429(5) 1 d D U P A 2
H2A H 0.594107 -0.244753 0.674166 0.215 Uiso 0.429(5) 1 calc R U P A 2
C3A C 0.6873(19) -0.2763(10) 0.7164(16) 0.204(9) Uani 0.429(5) 1 d D U P A 2
H3AA H 0.739118 -0.272457 0.718585 0.245 Uiso 0.429(5) 1 calc R U P A 2
H3AB H 0.672530 -0.306986 0.698467 0.245 Uiso 0.429(5) 1 calc R U P A 2
C4A C 0.675(3) -0.2721(17) 0.7844(16) 0.239(15) Uani 0.429(5) 1 d D U P A 2
H4AA H 0.703070 -0.295520 0.813118 0.358 Uiso 0.429(5) 1 calc R U P A 2
H4AB H 0.690312 -0.241852 0.802304 0.358 Uiso 0.429(5) 1 calc R U P A 2
H4AC H 0.623830 -0.276326 0.782217 0.358 Uiso 0.429(5) 1 calc R U P A 2
C5A C 0.646(3) -0.2492(14) 0.6004(15) 0.237(14) Uani 0.429(5) 1 d D U P A 2
H5AA H 0.617905 -0.225466 0.572542 0.355 Uiso 0.429(5) 1 calc R U P A 2
H5AB H 0.695720 -0.248428 0.595928 0.355 Uiso 0.429(5) 1 calc R U P A 2
H5AC H 0.624927 -0.279146 0.586393 0.355 Uiso 0.429(5) 1 calc R U P A 2
O3 O 0.8064(3) -0.1318(2) 0.8144(3) 0.138(2) Uani 1 1 d D U . . .
O4 O 0.6980(3) -0.1331(2) 0.8328(3) 0.1201(17) Uani 1 1 d D U . . .
C6 C 0.7642(5) -0.1365(4) 0.8503(5) 0.137(3) Uani 1 1 d D U . . .
C7 C 0.7985(14) -0.1418(8) 0.9246(7) 0.195(7) Uani 0.500(13) 1 d D U P B 1
H7 H 0.851303 -0.136921 0.930071 0.234 Uiso 0.500(13) 1 calc R U P B 1
C8 C 0.791(2) -0.1898(8) 0.9452(13) 0.218(9) Uani 0.500(13) 1 d D U P B 1
H8A H 0.739213 -0.196496 0.941483 0.262 Uiso 0.500(13) 1 calc R U P B 1
H8B H 0.816886 -0.193810 0.992068 0.262 Uiso 0.500(13) 1 calc R U P B 1
C9 C 0.820(4) -0.2227(12) 0.903(3) 0.273(17) Uani 0.500(13) 1 d D U P B 1
H9A H 0.814111 -0.253992 0.917050 0.410 Uiso 0.500(13) 1 calc R U P B 1
H9B H 0.793389 -0.219090 0.856329 0.410 Uiso 0.500(13) 1 calc R U P B 1
H9C H 0.870962 -0.216408 0.906850 0.410 Uiso 0.500(13) 1 calc R U P B 1
C10 C 0.774(3) -0.1044(10) 0.9637(14) 0.249(14) Uani 0.500(13) 1 d D U P B 1
H10A H 0.781972 -0.074671 0.945197 0.374 Uiso 0.500(13) 1 calc R U P B 1
H10B H 0.722516 -0.108121 0.961304 0.374 Uiso 0.500(13) 1 calc R U P B 1
H10C H 0.801195 -0.105998 1.010013 0.374 Uiso 0.500(13) 1 calc R U P B 1
C7A C 0.7984(15) -0.1566(9) 0.9189(9) 0.184(7) Uani 0.500(13) 1 d D U P B 2
H7A H 0.840869 -0.136663 0.937364 0.220 Uiso 0.500(13) 1 calc R U P B 2
C8A C 0.7508(18) -0.1510(10) 0.9652(15) 0.221(9) Uani 0.500(13) 1 d D U P B 2
H8AA H 0.771221 -0.168575 1.006038 0.265 Uiso 0.500(13) 1 calc R U P B 2
H8AB H 0.702964 -0.163996 0.944478 0.265 Uiso 0.500(13) 1 calc R U P B 2
C9A C 0.741(2) -0.1021(12) 0.984(2) 0.255(15) Uani 0.500(13) 1 d D U P B 2
H9AA H 0.709668 -0.100906 1.014153 0.383 Uiso 0.500(13) 1 calc R U P B 2
H9AB H 0.788352 -0.089170 1.005406 0.383 Uiso 0.500(13) 1 calc R U P B 2
H9AC H 0.720023 -0.084587 0.943781 0.383 Uiso 0.500(13) 1 calc R U P B 2
C10A C 0.829(3) -0.2045(12) 0.919(2) 0.238(14) Uani 0.500(13) 1 d D U P B 2
H10D H 0.860066 -0.205942 0.888036 0.357 Uiso 0.500(13) 1 calc R U P B 2
H10E H 0.858068 -0.211714 0.963934 0.357 Uiso 0.500(13) 1 calc R U P B 2
H10F H 0.790083 -0.226516 0.906399 0.357 Uiso 0.500(13) 1 calc R U P B 2
O5 O 0.5519(4) -0.1268(2) 0.7938(4) 0.138(2) Uani 1 1 d D U . . .
O6 O 0.5263(4) -0.0675(3) 0.8499(3) 0.135(2) Uani 1 1 d D U . . .
C11 C 0.5220(6) -0.1087(4) 0.8337(6) 0.149(3) Uani 1 1 d D U . . .
C12 C 0.4768(11) -0.1424(7) 0.8616(13) 0.186(7) Uani 0.500(13) 1 d D U P B 1
H12 H 0.466488 -0.168186 0.829218 0.223 Uiso 0.500(13) 1 calc R U P B 1
C13 C 0.4063(12) -0.1248(13) 0.8655(15) 0.208(10) Uani 0.500(13) 1 d D U P B 1
H13A H 0.413066 -0.104143 0.904148 0.249 Uiso 0.500(13) 1 calc R U P B 1
H13B H 0.376181 -0.150680 0.873330 0.249 Uiso 0.500(13) 1 calc R U P B 1
C14 C 0.3663(13) -0.0994(11) 0.8045(15) 0.196(10) Uani 0.500(13) 1 d D U P B 1
H14A H 0.319984 -0.088705 0.810841 0.294 Uiso 0.500(13) 1 calc R U P B 1
H14B H 0.394963 -0.073130 0.796971 0.294 Uiso 0.500(13) 1 calc R U P B 1
H14C H 0.358023 -0.119737 0.766107 0.294 Uiso 0.500(13) 1 calc R U P B 1
C15 C 0.5249(15) -0.1620(13) 0.9236(15) 0.226(13) Uani 0.500(13) 1 d D U P B 1
H15A H 0.569916 -0.172435 0.914252 0.339 Uiso 0.500(13) 1 calc R U P B 1
H15B H 0.535305 -0.138454 0.958026 0.339 Uiso 0.500(13) 1 calc R U P B 1
H15C H 0.500642 -0.187745 0.938870 0.339 Uiso 0.500(13) 1 calc R U P B 1
C12A C 0.4755(13) -0.1322(8) 0.8744(14) 0.186(7) Uani 0.500(13) 1 d D U P B 2
H12A H 0.476206 -0.116435 0.917047 0.223 Uiso 0.500(13) 1 calc R U P B 2
C13A C 0.4968(17) -0.1814(8) 0.8827(18) 0.213(9) Uani 0.500(13) 1 d D U P B 2
H13C H 0.462989 -0.198780 0.902518 0.255 Uiso 0.500(13) 1 calc R U P B 2
H13D H 0.497714 -0.195334 0.839643 0.255 Uiso 0.500(13) 1 calc R U P B 2
C14A C 0.5704(16) -0.1806(14) 0.9281(18) 0.258(15) Uani 0.500(13) 1 d D U P B 2
H14D H 0.588409 -0.211911 0.936175 0.386 Uiso 0.500(13) 1 calc R U P B 2
H14E H 0.602740 -0.163042 0.907710 0.386 Uiso 0.500(13) 1 calc R U P B 2
H14F H 0.568250 -0.166466 0.970160 0.386 Uiso 0.500(13) 1 calc R U P B 2
C15A C 0.4031(15) -0.1306(13) 0.8252(16) 0.213(12) Uani 0.500(13) 1 d D U P B 2
H15D H 0.387097 -0.098853 0.818239 0.319 Uiso 0.500(13) 1 calc R U P B 2
H15E H 0.407251 -0.143783 0.783068 0.319 Uiso 0.500(13) 1 calc R U P B 2
H15F H 0.368096 -0.148092 0.842396 0.319 Uiso 0.500(13) 1 calc R U P B 2
O7 O 0.5621(3) -0.0833(2) 0.6749(3) 0.1251(18) Uani 1 1 d D U . . .
O8 O 0.5006(3) -0.0320(2) 0.7186(3) 0.1144(16) Uani 1 1 d D U . . .
C16 C 0.5124(5) -0.0550(3) 0.6723(5) 0.124(3) Uani 1 1 d D U . . .
C17 C 0.4573(11) -0.0538(7) 0.6055(9) 0.185(7) Uani 0.571(5) 1 d D U P A 1
H17 H 0.482795 -0.059732 0.569800 0.222 Uiso 0.571(5) 1 calc R U P A 1
C18 C 0.4222(13) -0.0082(7) 0.5940(15) 0.220(9) Uani 0.571(5) 1 d D U P A 1
H18A H 0.394306 -0.002515 0.627435 0.264 Uiso 0.571(5) 1 calc R U P A 1
H18B H 0.388534 -0.007353 0.549646 0.264 Uiso 0.571(5) 1 calc R U P A 1
C19 C 0.479(2) 0.0283(10) 0.599(2) 0.31(2) Uani 0.571(5) 1 d D U P A 1
H19A H 0.455248 0.058234 0.591137 0.470 Uiso 0.571(5) 1 calc R U P A 1
H19B H 0.511458 0.027631 0.642863 0.470 Uiso 0.571(5) 1 calc R U P A 1
H19C H 0.505699 0.022804 0.565245 0.470 Uiso 0.571(5) 1 calc R U P A 1
C20 C 0.4035(16) -0.0922(9) 0.6051(19) 0.268(15) Uani 0.571(5) 1 d D U P A 1
H20A H 0.429103 -0.121418 0.612801 0.401 Uiso 0.571(5) 1 calc R U P A 1
H20B H 0.378357 -0.086951 0.640069 0.401 Uiso 0.571(5) 1 calc R U P A 1
H20C H 0.368524 -0.093017 0.562043 0.401 Uiso 0.571(5) 1 calc R U P A 1
C17A C 0.4565(12) -0.0498(11) 0.6074(11) 0.178(7) Uani 0.429(5) 1 d D U P A 2
H17A H 0.463461 -0.077205 0.581082 0.214 Uiso 0.429(5) 1 calc R U P A 2
C18A C 0.3802(12) -0.0529(11) 0.6120(16) 0.189(9) Uani 0.429(5) 1 d D U P A 2
H18C H 0.347581 -0.044648 0.568952 0.226 Uiso 0.429(5) 1 calc R U P A 2
H18D H 0.371819 -0.031377 0.645922 0.226 Uiso 0.429(5) 1 calc R U P A 2
C19A C 0.3652(18) -0.1007(13) 0.630(3) 0.251(18) Uani 0.429(5) 1 d D U P A 2
H19D H 0.315172 -0.103065 0.633349 0.376 Uiso 0.429(5) 1 calc R U P A 2
H19E H 0.373292 -0.121821 0.596279 0.376 Uiso 0.429(5) 1 calc R U P A 2
H19F H 0.397461 -0.108589 0.673028 0.376 Uiso 0.429(5) 1 calc R U P A 2
C20A C 0.483(2) -0.0107(15) 0.573(2) 0.254(15) Uani 0.429(5) 1 d D U P A 2
H20D H 0.533931 -0.014674 0.575354 0.381 Uiso 0.429(5) 1 calc R U P A 2
H20E H 0.455534 -0.009658 0.526800 0.381 Uiso 0.429(5) 1 calc R U P A 2
H20F H 0.475565 0.017946 0.595092 0.381 Uiso 0.429(5) 1 calc R U P A 2
O9 O 0.4737(3) 0.0189(3) 0.8189(4) 0.139(2) Uani 1 1 d D U . . .
O10 O 0.4806(3) 0.0895(3) 0.7831(4) 0.144(2) Uani 1 1 d D U . . .
C21 C 0.4488(5) 0.0571(4) 0.8033(6) 0.144(3) Uani 1 1 d D U . . .
C22 C 0.3701(7) 0.0625(7) 0.8056(11) 0.173(6) Uani 0.571(5) 1 d D U P A 1
H22 H 0.354171 0.036278 0.829182 0.207 Uiso 0.571(5) 1 calc R U P A 1
C23 C 0.3639(12) 0.1061(7) 0.8396(11) 0.180(7) Uani 0.571(5) 1 d D U P A 1
H23A H 0.313287 0.110206 0.841943 0.216 Uiso 0.571(5) 1 calc R U P A 1
H23B H 0.376156 0.131479 0.813080 0.216 Uiso 0.571(5) 1 calc R U P A 1
C24 C 0.4110(13) 0.1084(9) 0.9073(12) 0.202(10) Uani 0.571(5) 1 d D U P A 1
H24A H 0.404470 0.137919 0.927209 0.302 Uiso 0.571(5) 1 calc R U P A 1
H24B H 0.398371 0.083820 0.934263 0.302 Uiso 0.571(5) 1 calc R U P A 1
H24C H 0.461283 0.105108 0.905380 0.302 Uiso 0.571(5) 1 calc R U P A 1
C25 C 0.3278(13) 0.0644(12) 0.7336(12) 0.242(13) Uani 0.571(5) 1 d D U P A 1
H25A H 0.332592 0.035338 0.712003 0.362 Uiso 0.571(5) 1 calc R U P A 1
H25B H 0.276926 0.070129 0.731656 0.362 Uiso 0.571(5) 1 calc R U P A 1
H25C H 0.346569 0.089096 0.710894 0.362 Uiso 0.571(5) 1 calc R U P A 1
C22A C 0.3707(8) 0.0713(11) 0.7984(15) 0.174(7) Uani 0.429(5) 1 d D U P A 2
H22A H 0.360547 0.101632 0.776037 0.208 Uiso 0.429(5) 1 calc R U P A 2
C23A C 0.324(2) 0.0351(12) 0.7588(17) 0.213(11) Uani 0.429(5) 1 d D U P A 2
H23C H 0.272920 0.039652 0.759665 0.255 Uiso 0.429(5) 1 calc R U P A 2
H23D H 0.339353 0.004411 0.776292 0.255 Uiso 0.429(5) 1 calc R U P A 2
C24A C 0.334(2) 0.0407(19) 0.6896(16) 0.293(18) Uani 0.429(5) 1 d D U P A 2
H24D H 0.304252 0.017998 0.660434 0.439 Uiso 0.429(5) 1 calc R U P A 2
H24E H 0.318287 0.071384 0.673364 0.439 Uiso 0.429(5) 1 calc R U P A 2
H24F H 0.384290 0.036372 0.689883 0.439 Uiso 0.429(5) 1 calc R U P A 2
C25A C 0.3638(19) 0.0743(14) 0.8685(15) 0.219(12) Uani 0.429(5) 1 d D U P A 2
H25D H 0.395459 0.098381 0.891904 0.329 Uiso 0.429(5) 1 calc R U P A 2
H25E H 0.313852 0.081358 0.868646 0.329 Uiso 0.429(5) 1 calc R U P A 2
H25F H 0.377516 0.045054 0.890820 0.329 Uiso 0.429(5) 1 calc R U P A 2
O11 O 0.6167(3) 0.0049(2) 0.8943(3) 0.1251(17) Uani 1 1 d D U . . .
O12 O 0.6049(3) 0.0806(2) 0.8872(3) 0.1258(18) Uani 1 1 d D U . . .
C26 C 0.6236(6) 0.0443(4) 0.9183(5) 0.139(3) Uani 1 1 d D U . . .
C27 C 0.6515(8) 0.0429(5) 0.9943(5) 0.213(5) Uani 1 1 d D U . . .
H27 H 0.690853 0.019649 1.005492 0.255 Uiso 1 1 calc R U . . .
C28 C 0.6814(12) 0.0873(7) 1.0221(9) 0.283(9) Uani 1 1 d D U . . .
H28A H 0.695212 0.086100 1.071062 0.339 Uiso 1 1 calc R U . . .
H28B H 0.645654 0.111908 1.008050 0.339 Uiso 1 1 calc R U . . .
C29 C 0.7457(11) 0.0952(8) 0.9955(11) 0.307(11) Uani 1 1 d D U . . .
H29A H 0.768025 0.124356 1.012278 0.461 Uiso 1 1 calc R U . . .
H29B H 0.780396 0.070489 1.009737 0.461 Uiso 1 1 calc R U . . .
H29C H 0.731118 0.096152 0.947080 0.461 Uiso 1 1 calc R U . . .
C30 C 0.5911(11) 0.0276(8) 1.0253(8) 0.295(10) Uani 1 1 d D U . . .
H30A H 0.572103 -0.001766 1.006345 0.443 Uiso 1 1 calc R U . . .
H30B H 0.609814 0.024361 1.073249 0.443 Uiso 1 1 calc R U . . .
H30C H 0.552567 0.050396 1.016257 0.443 Uiso 1 1 calc R U . . .
O13 O 0.5713(4) 0.1607(2) 0.8231(4) 0.145(2) Uani 1 1 d D U . . .
O14 O 0.6745(4) 0.1966(2) 0.8376(5) 0.169(3) Uani 1 1 d D U . . .
C31 C 0.6108(6) 0.1928(3) 0.8426(6) 0.152(3) Uani 1 1 d D U . . .
C32 C 0.5849(12) 0.2244(5) 0.8911(8) 0.164(6) Uani 0.571(5) 1 d D U P A 1
H32 H 0.531279 0.222166 0.881184 0.197 Uiso 0.571(5) 1 calc R U P A 1
C33 C 0.6033(14) 0.2710(5) 0.8770(11) 0.181(7) Uani 0.571(5) 1 d D U P A 1
H33A H 0.655654 0.273621 0.880889 0.217 Uiso 0.571(5) 1 calc R U P A 1
H33B H 0.590076 0.292429 0.908837 0.217 Uiso 0.571(5) 1 calc R U P A 1
C34 C 0.562(3) 0.2822(13) 0.8080(15) 0.223(14) Uani 0.571(5) 1 d D U P A 1
H34A H 0.573650 0.313417 0.797105 0.334 Uiso 0.571(5) 1 calc R U P A 1
H34B H 0.575957 0.260890 0.776929 0.334 Uiso 0.571(5) 1 calc R U P A 1
H34C H 0.510638 0.279624 0.804767 0.334 Uiso 0.571(5) 1 calc R U P A 1
C35 C 0.615(2) 0.2081(11) 0.9616(10) 0.234(13) Uani 0.571(5) 1 d D U P A 1
H35A H 0.599335 0.176607 0.965818 0.352 Uiso 0.571(5) 1 calc R U P A 1
H35B H 0.667335 0.209503 0.972455 0.352 Uiso 0.571(5) 1 calc R U P A 1
H35C H 0.596584 0.227705 0.992028 0.352 Uiso 0.571(5) 1 calc R U P A 1
C32A C 0.5725(16) 0.2391(6) 0.8487(12) 0.168(6) Uani 0.429(5) 1 d D U P A 2
H32A H 0.519942 0.234289 0.844257 0.202 Uiso 0.429(5) 1 calc R U P A 2
C33A C 0.6109(17) 0.2431(9) 0.9188(12) 0.183(8) Uani 0.429(5) 1 d D U P A 2
H33C H 0.606782 0.274432 0.935236 0.219 Uiso 0.429(5) 1 calc R U P A 2
H33D H 0.662448 0.235560 0.925116 0.219 Uiso 0.429(5) 1 calc R U P A 2
C34A C 0.575(2) 0.2093(11) 0.9546(15) 0.200(13) Uani 0.429(5) 1 d D U P A 2
H34D H 0.597540 0.210091 1.002069 0.300 Uiso 0.429(5) 1 calc R U P A 2
H34E H 0.523521 0.217188 0.947513 0.300 Uiso 0.429(5) 1 calc R U P A 2
H34F H 0.578845 0.178555 0.937454 0.300 Uiso 0.429(5) 1 calc R U P A 2
C35A C 0.585(3) 0.2788(17) 0.806(2) 0.205(15) Uani 0.429(5) 1 d D U P A 2
H35D H 0.557703 0.273799 0.760536 0.308 Uiso 0.429(5) 1 calc R U P A 2
H35E H 0.568345 0.307028 0.823098 0.308 Uiso 0.429(5) 1 calc R U P A 2
H35F H 0.636157 0.281225 0.808008 0.308 Uiso 0.429(5) 1 calc R U P A 2
O15 O 0.5659(3) 0.1183(2) 0.7014(4) 0.1339(19) Uani 1 1 d D U . . .
O16 O 0.6499(4) 0.1714(2) 0.7054(4) 0.144(2) Uani 1 1 d D U . . .
C36 C 0.5947(6) 0.1491(4) 0.6753(5) 0.146(3) Uani 1 1 d D U . . .
C37 C 0.5630(12) 0.1605(9) 0.6027(8) 0.209(7) Uani 0.571(5) 1 d D U P A 1
H37 H 0.529059 0.135908 0.581386 0.251 Uiso 0.571(5) 1 calc R U P A 1
C38 C 0.5246(16) 0.2049(9) 0.5969(14) 0.235(9) Uani 0.571(5) 1 d D U P A 1
H38A H 0.496000 0.209578 0.550917 0.282 Uiso 0.571(5) 1 calc R U P A 1
H38B H 0.559458 0.230244 0.608727 0.282 Uiso 0.571(5) 1 calc R U P A 1
C39 C 0.4760(16) 0.2036(13) 0.6436(18) 0.244(14) Uani 0.571(5) 1 d D U P A 1
H39A H 0.449703 0.232488 0.640941 0.366 Uiso 0.571(5) 1 calc R U P A 1
H39B H 0.441627 0.178448 0.631289 0.366 Uiso 0.571(5) 1 calc R U P A 1
H39C H 0.504821 0.199028 0.688860 0.366 Uiso 0.571(5) 1 calc R U P A 1
C40 C 0.6274(17) 0.1622(17) 0.5712(14) 0.269(14) Uani 0.571(5) 1 d D U P A 1
H40A H 0.651382 0.132468 0.575963 0.404 Uiso 0.571(5) 1 calc R U P A 1
H40B H 0.610664 0.169779 0.524142 0.404 Uiso 0.571(5) 1 calc R U P A 1
H40C H 0.661460 0.185570 0.593441 0.404 Uiso 0.571(5) 1 calc R U P A 1
O17 O 0.7653(4) 0.2214(2) 0.7637(5) 0.167(3) Uani 1 1 d D U . . .
O18 O 0.8603(3) 0.20996(18) 0.7242(3) 0.1220(18) Uani 1 1 d D U . . .
C41 C 0.8118(5) 0.2342(3) 0.7352(5) 0.126(3) Uani 1 1 d D U . . .
C42 C 0.8059(14) 0.2827(4) 0.7084(11) 0.152(5) Uani 0.571(5) 1 d D U P A 1
H42 H 0.855186 0.295192 0.711906 0.182 Uiso 0.571(5) 1 calc R U P A 1
C43 C 0.7676(13) 0.3121(7) 0.7475(11) 0.162(7) Uani 0.571(5) 1 d D U P A 1
H43A H 0.717616 0.301131 0.741689 0.194 Uiso 0.571(5) 1 calc R U P A 1
H43B H 0.765716 0.343853 0.731033 0.194 Uiso 0.571(5) 1 calc R U P A 1
C44 C 0.806(2) 0.3110(11) 0.8201(11) 0.234(14) Uani 0.571(5) 1 d D U P A 1
H44A H 0.780284 0.330381 0.845007 0.350 Uiso 0.571(5) 1 calc R U P A 1
H44B H 0.807204 0.279599 0.836459 0.350 Uiso 0.571(5) 1 calc R U P A 1
H44C H 0.855225 0.322252 0.825820 0.350 Uiso 0.571(5) 1 calc R U P A 1
C45 C 0.765(2) 0.2816(9) 0.6363(10) 0.187(9) Uani 0.571(5) 1 d D U P A 1
H45A H 0.790737 0.262254 0.611385 0.280 Uiso 0.571(5) 1 calc R U P A 1
H45B H 0.716726 0.269288 0.632714 0.280 Uiso 0.571(5) 1 calc R U P A 1
H45C H 0.761270 0.312622 0.618244 0.280 Uiso 0.571(5) 1 calc R U P A 1
C42A C 0.8100(19) 0.2846(5) 0.7168(14) 0.151(6) Uani 0.429(5) 1 d D U P A 2
H42A H 0.856348 0.291813 0.705156 0.181 Uiso 0.429(5) 1 calc R U P A 2
C43A C 0.751(2) 0.2924(14) 0.6560(15) 0.175(9) Uani 0.429(5) 1 d D U P A 2
H43C H 0.749972 0.324695 0.642254 0.210 Uiso 0.429(5) 1 calc R U P A 2
H43D H 0.703628 0.284911 0.665000 0.210 Uiso 0.429(5) 1 calc R U P A 2
C44A C 0.765(3) 0.2621(13) 0.6025(16) 0.247(17) Uani 0.429(5) 1 d D U P A 2
H44D H 0.726421 0.266462 0.562003 0.371 Uiso 0.429(5) 1 calc R U P A 2
H44E H 0.811130 0.269802 0.593908 0.371 Uiso 0.429(5) 1 calc R U P A 2
H44F H 0.764965 0.230172 0.616567 0.371 Uiso 0.429(5) 1 calc R U P A 2
C45A C 0.801(2) 0.3186(15) 0.7694(19) 0.200(13) Uani 0.429(5) 1 d D U P A 2
H45D H 0.839606 0.313990 0.809547 0.300 Uiso 0.429(5) 1 calc R U P A 2
H45E H 0.803975 0.349678 0.752912 0.300 Uiso 0.429(5) 1 calc R U P A 2
H45F H 0.754391 0.314013 0.779477 0.300 Uiso 0.429(5) 1 calc R U P A 2
O19 O 0.8045(4) 0.1552(2) 0.8632(3) 0.137(2) Uani 1 1 d D U . . .
O20 O 0.9064(3) 0.1510(2) 0.8307(3) 0.1261(18) Uani 1 1 d D U . . .
C46 C 0.8709(5) 0.1532(3) 0.8734(5) 0.131(3) Uani 1 1 d D U . . .
C47 C 0.9109(7) 0.1558(4) 0.9478(5) 0.193(5) Uani 1 1 d D U . . .
H47 H 0.888382 0.134450 0.974420 0.232 Uiso 1 1 calc R U . . .
C48 C 0.9886(8) 0.1456(7) 0.9582(9) 0.263(8) Uani 1 1 d D U . . .
H48A H 1.012852 0.149734 1.005520 0.316 Uiso 1 1 calc R U . . .
H48B H 1.010187 0.167320 0.932179 0.316 Uiso 1 1 calc R U . . .
C49 C 1.0003(11) 0.0977(7) 0.9375(10) 0.328(13) Uani 1 1 d D U . . .
H49A H 1.052036 0.091927 0.944879 0.492 Uiso 1 1 calc R U . . .
H49B H 0.979641 0.076162 0.963753 0.492 Uiso 1 1 calc R U . . .
H49C H 0.976979 0.093730 0.890485 0.492 Uiso 1 1 calc R U . . .
C50 C 0.9054(10) 0.2052(5) 0.9705(8) 0.287(11) Uani 1 1 d D U . . .
H50A H 0.854662 0.213452 0.964544 0.431 Uiso 1 1 calc R U . . .
H50B H 0.930342 0.208082 1.017369 0.431 Uiso 1 1 calc R U . . .
H50C H 0.927696 0.225693 0.944125 0.431 Uiso 1 1 calc R U . . .
O21 O 0.9833(3) 0.15893(19) 0.7387(4) 0.1248(18) Uani 1 1 d D U . . .
O22 O 1.0379(4) 0.0942(2) 0.7293(5) 0.169(3) Uani 1 1 d D U . . .
C51 C 1.0393(4) 0.1355(3) 0.7401(6) 0.142(3) Uani 1 1 d D U . . .
C52 C 1.1133(6) 0.1570(5) 0.7710(8) 0.160(5) Uani 0.688(8) 1 d D U P C 1
H52 H 1.110928 0.190834 0.764675 0.192 Uiso 0.688(8) 1 calc R U P C 1
C53 C 1.1684(9) 0.1373(9) 0.7393(11) 0.196(7) Uani 0.688(8) 1 d D U P C 1
H53A H 1.171976 0.103881 0.746340 0.235 Uiso 0.688(8) 1 calc R U P C 1
H53B H 1.216111 0.151027 0.758239 0.235 Uiso 0.688(8) 1 calc R U P C 1
C54 C 1.1439(14) 0.1479(10) 0.6672(10) 0.229(10) Uani 0.688(8) 1 d D U P C 1
H54A H 1.178555 0.135500 0.644081 0.344 Uiso 0.688(8) 1 calc R U P C 1
H54B H 1.096622 0.134080 0.649161 0.344 Uiso 0.688(8) 1 calc R U P C 1
H54C H 1.140538 0.180992 0.661001 0.344 Uiso 0.688(8) 1 calc R U P C 1
C55 C 1.1446(9) 0.1455(8) 0.8447(9) 0.203(8) Uani 0.688(8) 1 d D U P C 1
H55A H 1.112360 0.157119 0.870849 0.305 Uiso 0.688(8) 1 calc R U P C 1
H55B H 1.149412 0.112413 0.850082 0.305 Uiso 0.688(8) 1 calc R U P C 1
H55C H 1.192030 0.159823 0.859899 0.305 Uiso 0.688(8) 1 calc R U P C 1
C52A C 1.0933(15) 0.1641(11) 0.7152(17) 0.170(7) Uani 0.312(8) 1 d D U P C 2
H52A H 1.088939 0.195672 0.731895 0.204 Uiso 0.312(8) 1 calc R U P C 2
C53A C 1.099(2) 0.1696(18) 0.6460(17) 0.196(11) Uani 0.312(8) 1 d D U P C 2
H53C H 1.110779 0.139793 0.629017 0.235 Uiso 0.312(8) 1 calc R U P C 2
H53D H 1.138687 0.190963 0.645010 0.235 Uiso 0.312(8) 1 calc R U P C 2
C54A C 1.030(2) 0.188(2) 0.601(2) 0.25(2) Uani 0.312(8) 1 d D U P C 2
H54D H 1.036106 0.190642 0.556165 0.375 Uiso 0.312(8) 1 calc R U P C 2
H54E H 0.990766 0.166156 0.601424 0.375 Uiso 0.312(8) 1 calc R U P C 2
H54F H 1.018667 0.217313 0.617414 0.375 Uiso 0.312(8) 1 calc R U P C 2
C55A C 1.153(2) 0.1417(17) 0.7662(19) 0.174(11) Uani 0.312(8) 1 d D U P C 2
H55D H 1.139596 0.141091 0.808878 0.261 Uiso 0.312(8) 1 calc R U P C 2
H55E H 1.159676 0.110508 0.752362 0.261 Uiso 0.312(8) 1 calc R U P C 2
H55F H 1.197265 0.159087 0.770750 0.261 Uiso 0.312(8) 1 calc R U P C 2
O23 O 0.8611(3) 0.14005(17) 0.6390(3) 0.1096(15) Uani 1 1 d D U . . .
O24 O 0.9238(4) 0.07898(19) 0.6179(3) 0.138(2) Uani 1 1 d D U . . .
C56 C 0.8838(6) 0.1134(3) 0.6012(4) 0.131(3) Uani 1 1 d D U . . .
C57 C 0.8756(10) 0.1285(6) 0.5298(6) 0.175(6) Uani 0.688(8) 1 d D U P C 1
H57 H 0.864331 0.100004 0.502897 0.211 Uiso 0.688(8) 1 calc R U P C 1
C58 C 0.8127(11) 0.1590(8) 0.5048(10) 0.215(8) Uani 0.688(8) 1 d D U P C 1
H58A H 0.768956 0.145238 0.513958 0.258 Uiso 0.688(8) 1 calc R U P C 1
H58B H 0.804482 0.162913 0.456345 0.258 Uiso 0.688(8) 1 calc R U P C 1
C59 C 0.8266(18) 0.2043(7) 0.5381(13) 0.44(3) Uani 0.688(8) 1 d D U P C 1
H59A H 0.785168 0.224301 0.521618 0.661 Uiso 0.688(8) 1 calc R U P C 1
H59B H 0.834147 0.200292 0.585981 0.661 Uiso 0.688(8) 1 calc R U P C 1
H59C H 0.869589 0.217925 0.528505 0.661 Uiso 0.688(8) 1 calc R U P C 1
C60 C 0.9454(10) 0.1463(8) 0.5160(10) 0.224(10) Uani 0.688(8) 1 d D U P C 1
H60A H 0.984489 0.124801 0.533589 0.336 Uiso 0.688(8) 1 calc R U P C 1
H60B H 0.939362 0.149622 0.468159 0.336 Uiso 0.688(8) 1 calc R U P C 1
H60C H 0.957166 0.176057 0.537440 0.336 Uiso 0.688(8) 1 calc R U P C 1
C57A C 0.854(2) 0.1184(18) 0.5265(8) 0.192(8) Uani 0.312(8) 1 d D U P C 2
H57A H 0.874563 0.148630 0.518377 0.230 Uiso 0.312(8) 1 calc R U P C 2
C58A C 0.874(2) 0.0900(16) 0.474(2) 0.226(12) Uani 0.312(8) 1 d D U P C 2
H58C H 0.840112 0.096109 0.430770 0.272 Uiso 0.312(8) 1 calc R U P C 2
H58D H 0.870500 0.057224 0.484552 0.272 Uiso 0.312(8) 1 calc R U P C 2
C59A C 0.950(3) 0.1016(16) 0.471(3) 0.31(2) Uani 0.312(8) 1 d D U P C 2
H59D H 0.963179 0.083156 0.436988 0.467 Uiso 0.312(8) 1 calc R U P C 2
H59E H 0.952336 0.134028 0.460589 0.467 Uiso 0.312(8) 1 calc R U P C 2
H59F H 0.982630 0.095264 0.514205 0.467 Uiso 0.312(8) 1 calc R U P C 2
C60A C 0.775(2) 0.1292(19) 0.5113(19) 0.202(14) Uani 0.312(8) 1 d D U P C 2
H60D H 0.764852 0.147896 0.547044 0.303 Uiso 0.312(8) 1 calc R U P C 2
H60E H 0.760977 0.146061 0.469497 0.303 Uiso 0.312(8) 1 calc R U P C 2
H60F H 0.747312 0.100812 0.507579 0.303 Uiso 0.312(8) 1 calc R U P C 2
O25 O 1.0321(4) 0.0175(2) 0.6595(4) 0.151(2) Uani 1 1 d D U . . .
O26 O 0.9930(3) -0.05095(19) 0.6331(4) 0.1293(19) Uani 1 1 d D U . . .
C61 C 1.0327(5) -0.0188(3) 0.6294(5) 0.129(3) Uani 1 1 d D U . . .
C62 C 1.0886(8) -0.0216(5) 0.5874(8) 0.159(5) Uani 0.688(8) 1 d D U P C 1
H62 H 1.081448 -0.049918 0.559818 0.191 Uiso 0.688(8) 1 calc R U P C 1
C63 C 1.1582(8) -0.0233(8) 0.6382(11) 0.210(7) Uani 0.688(8) 1 d D U P C 1
H63A H 1.197578 -0.026705 0.615426 0.252 Uiso 0.688(8) 1 calc R U P C 1
H63B H 1.165339 0.006193 0.662068 0.252 Uiso 0.688(8) 1 calc R U P C 1
C64 C 1.1641(15) -0.0604(9) 0.6873(13) 0.244(12) Uani 0.688(8) 1 d D U P C 1
H64A H 1.211324 -0.059048 0.718684 0.366 Uiso 0.688(8) 1 calc R U P C 1
H64B H 1.126285 -0.056949 0.711167 0.366 Uiso 0.688(8) 1 calc R U P C 1
H64C H 1.158588 -0.089912 0.664433 0.366 Uiso 0.688(8) 1 calc R U P C 1
C65 C 1.0883(8) 0.0213(6) 0.5434(9) 0.203(8) Uani 0.688(8) 1 d D U P C 1
H65A H 1.042706 0.022845 0.509643 0.304 Uiso 0.688(8) 1 calc R U P C 1
H65B H 1.093832 0.048748 0.571018 0.304 Uiso 0.688(8) 1 calc R U P C 1
H65C H 1.128253 0.019383 0.521771 0.304 Uiso 0.688(8) 1 calc R U P C 1
C62A C 1.1001(14) -0.0338(10) 0.607(2) 0.146(7) Uani 0.312(8) 1 d D U P C 2
H62A H 1.080708 -0.049366 0.563874 0.175 Uiso 0.312(8) 1 calc R U P C 2
C63A C 1.139(2) 0.0072(10) 0.590(2) 0.173(9) Uani 0.312(8) 1 d D U P C 2
H63C H 1.160439 0.024994 0.630339 0.207 Uiso 0.312(8) 1 calc R U P C 2
H63D H 1.105055 0.027123 0.558706 0.207 Uiso 0.312(8) 1 calc R U P C 2
C64A C 1.197(3) -0.0103(17) 0.559(3) 0.27(2) Uani 0.312(8) 1 d D U P C 2
H64D H 1.223335 0.015450 0.546667 0.412 Uiso 0.312(8) 1 calc R U P C 2
H64E H 1.229604 -0.029990 0.590226 0.412 Uiso 0.312(8) 1 calc R U P C 2
H64F H 1.174477 -0.027871 0.518926 0.412 Uiso 0.312(8) 1 calc R U P C 2
C65A C 1.155(2) -0.0665(14) 0.646(2) 0.178(14) Uani 0.312(8) 1 d D U P C 2
H65D H 1.131145 -0.093522 0.657458 0.267 Uiso 0.312(8) 1 calc R U P C 2
H65E H 1.188182 -0.075612 0.618566 0.267 Uiso 0.312(8) 1 calc R U P C 2
H65F H 1.182811 -0.051596 0.686153 0.267 Uiso 0.312(8) 1 calc R U P C 2
O27 O 1.0065(3) 0.0178(2) 0.7831(4) 0.139(2) Uani 1 1 d D U . . .
O28 O 0.9908(3) -0.0536(2) 0.7643(4) 0.136(2) Uani 1 1 d D U . . .
C66 C 1.0182(5) -0.0208(4) 0.7985(5) 0.125(3) Uani 1 1 d D U . . .
C67 C 1.0686(9) -0.0333(7) 0.8652(7) 0.171(6) Uani 0.571(5) 1 d D U P A 1
H67 H 1.093392 -0.062281 0.858379 0.205 Uiso 0.571(5) 1 calc R U P A 1
C68 C 1.1259(14) 0.0007(11) 0.8920(12) 0.235(10) Uani 0.571(5) 1 d D U P A 1
H68A H 1.152654 -0.008667 0.936894 0.282 Uiso 0.571(5) 1 calc R U P A 1
H68B H 1.103727 0.030762 0.895378 0.282 Uiso 0.571(5) 1 calc R U P A 1
C69 C 1.1771(11) 0.0044(13) 0.8477(16) 0.261(14) Uani 0.571(5) 1 d D U P A 1
H69A H 1.214418 0.026890 0.866054 0.392 Uiso 0.571(5) 1 calc R U P A 1
H69B H 1.199494 -0.025334 0.844865 0.392 Uiso 0.571(5) 1 calc R U P A 1
H69C H 1.150641 0.014034 0.803414 0.392 Uiso 0.571(5) 1 calc R U P A 1
C70 C 1.0218(13) -0.0442(12) 0.9114(10) 0.251(12) Uani 0.571(5) 1 d D U P A 1
H70A H 0.985451 -0.066671 0.890775 0.376 Uiso 0.571(5) 1 calc R U P A 1
H70B H 1.051533 -0.056640 0.952779 0.376 Uiso 0.571(5) 1 calc R U P A 1
H70C H 0.998000 -0.016298 0.920912 0.376 Uiso 0.571(5) 1 calc R U P A 1
C67A C 1.0697(14) -0.0233(11) 0.8674(10) 0.193(8) Uani 0.429(5) 1 d D U P A 2
H67A H 1.053572 -0.006473 0.902945 0.231 Uiso 0.429(5) 1 calc R U P A 2
C68A C 1.0800(18) -0.0739(11) 0.8782(15) 0.209(9) Uani 0.429(5) 1 d D U P A 2
H68C H 1.033575 -0.090382 0.865492 0.251 Uiso 0.429(5) 1 calc R U P A 2
H68D H 1.103690 -0.080910 0.924932 0.251 Uiso 0.429(5) 1 calc R U P A 2
C69A C 1.128(2) -0.0859(15) 0.8330(19) 0.268(17) Uani 0.429(5) 1 d D U P A 2
H69D H 1.138246 -0.118637 0.836113 0.403 Uiso 0.429(5) 1 calc R U P A 2
H69E H 1.103355 -0.078103 0.787350 0.403 Uiso 0.429(5) 1 calc R U P A 2
H69F H 1.172881 -0.068710 0.846291 0.403 Uiso 0.429(5) 1 calc R U P A 2
C70A C 1.140(2) -0.0064(18) 0.853(3) 0.265(15) Uani 0.429(5) 1 d D U P A 2
H70D H 1.136984 0.026643 0.845626 0.398 Uiso 0.429(5) 1 calc R U P A 2
H70E H 1.180057 -0.013115 0.891227 0.398 Uiso 0.429(5) 1 calc R U P A 2
H70F H 1.147721 -0.021734 0.813828 0.398 Uiso 0.429(5) 1 calc R U P A 2
O29 O 0.9520(3) -0.12573(19) 0.6872(4) 0.149(2) Uani 1 1 d D U . . .
O30 O 0.8738(4) -0.1663(2) 0.7248(4) 0.150(2) Uani 1 1 d D U . . .
C71 C 0.9315(5) -0.1613(3) 0.7088(6) 0.125(3) Uani 1 1 d D U . . .
C72 C 0.9826(11) -0.2027(5) 0.7239(8) 0.146(5) Uani 0.571(5) 1 d D U P A 1
H72 H 1.033141 -0.194005 0.724093 0.176 Uiso 0.571(5) 1 calc R U P A 1
C73 C 0.9778(13) -0.2223(7) 0.7893(9) 0.159(7) Uani 0.571(5) 1 d D U P A 1
H73A H 0.926709 -0.227155 0.789202 0.191 Uiso 0.571(5) 1 calc R U P A 1
H73B H 1.002509 -0.252157 0.796014 0.191 Uiso 0.571(5) 1 calc R U P A 1
C74 C 1.0115(14) -0.1911(9) 0.8442(9) 0.216(10) Uani 0.571(5) 1 d D U P A 1
H74A H 1.007821 -0.204383 0.886424 0.324 Uiso 0.571(5) 1 calc R U P A 1
H74B H 1.062254 -0.186578 0.844692 0.324 Uiso 0.571(5) 1 calc R U P A 1
H74C H 0.986563 -0.161613 0.837891 0.324 Uiso 0.571(5) 1 calc R U P A 1
C75 C 0.9529(10) -0.2384(5) 0.6707(8) 0.137(5) Uani 0.571(5) 1 d D U P A 1
H75A H 0.955315 -0.226668 0.627311 0.205 Uiso 0.571(5) 1 calc R U P A 1
H75B H 0.981632 -0.266375 0.680381 0.205 Uiso 0.571(5) 1 calc R U P A 1
H75C H 0.902783 -0.245186 0.670485 0.205 Uiso 0.571(5) 1 calc R U P A 1
C72A C 0.9750(17) -0.2042(8) 0.7105(13) 0.151(6) Uani 0.429(5) 1 d D U P A 2
H72A H 0.932323 -0.224947 0.701811 0.182 Uiso 0.429(5) 1 calc R U P A 2
C73A C 0.9935(15) -0.2143(10) 0.6483(14) 0.191(9) Uani 0.429(5) 1 d D U P A 2
H73C H 1.025811 -0.241160 0.654431 0.229 Uiso 0.429(5) 1 calc R U P A 2
H73D H 1.020101 -0.188121 0.635881 0.229 Uiso 0.429(5) 1 calc R U P A 2
C74A C 0.9285(18) -0.2238(12) 0.5929(15) 0.219(13) Uani 0.429(5) 1 d D U P A 2
H74D H 0.943668 -0.230408 0.552265 0.329 Uiso 0.429(5) 1 calc R U P A 2
H74E H 0.902514 -0.250151 0.604482 0.329 Uiso 0.429(5) 1 calc R U P A 2
H74F H 0.896803 -0.197106 0.585930 0.329 Uiso 0.429(5) 1 calc R U P A 2
C75A C 1.0044(19) -0.2205(14) 0.7793(13) 0.172(11) Uani 0.429(5) 1 d D U P A 2
H75D H 0.978130 -0.206060 0.808767 0.258 Uiso 0.429(5) 1 calc R U P A 2
H75E H 0.999038 -0.253665 0.780890 0.258 Uiso 0.429(5) 1 calc R U P A 2
H75F H 1.055495 -0.212470 0.793693 0.258 Uiso 0.429(5) 1 calc R U P A 2
O31 O 0.8495(3) -0.07420(19) 0.5988(3) 0.1169(16) Uani 1 1 d D U . . .
O32 O 0.7724(3) -0.1234(2) 0.6222(3) 0.1217(17) Uani 1 1 d D U . . .
C76 C 0.7961(5) -0.0996(3) 0.5832(4) 0.111(2) Uani 1 1 d D U . . .
C77 C 0.7633(10) -0.1054(8) 0.5089(7) 0.175(6) Uani 0.571(5) 1 d D U P A 1
H77 H 0.765836 -0.076567 0.483887 0.210 Uiso 0.571(5) 1 calc R U P A 1
C78 C 0.6872(11) -0.1225(10) 0.4979(14) 0.233(9) Uani 0.571(5) 1 d D U P A 1
H78A H 0.664210 -0.122456 0.449867 0.279 Uiso 0.571(5) 1 calc R U P A 1
H78B H 0.688066 -0.154410 0.513741 0.279 Uiso 0.571(5) 1 calc R U P A 1
C79 C 0.6436(14) -0.0944(14) 0.5327(17) 0.302(17) Uani 0.571(5) 1 d D U P A 1
H79A H 0.594719 -0.106723 0.524227 0.453 Uiso 0.571(5) 1 calc R U P A 1
H79B H 0.665611 -0.094853 0.580400 0.453 Uiso 0.571(5) 1 calc R U P A 1
H79C H 0.641758 -0.062903 0.516533 0.453 Uiso 0.571(5) 1 calc R U P A 1
C80 C 0.8047(15) -0.1442(9) 0.4860(11) 0.231(11) Uani 0.571(5) 1 d D U P A 1
H80A H 0.855144 -0.135301 0.491813 0.347 Uiso 0.571(5) 1 calc R U P A 1
H80B H 0.802125 -0.171585 0.512351 0.347 Uiso 0.571(5) 1 calc R U P A 1
H80C H 0.783449 -0.150742 0.439163 0.347 Uiso 0.571(5) 1 calc R U P A 1
C77A C 0.7452(17) -0.1056(10) 0.5155(9) 0.188(8) Uani 0.429(5) 1 d D U P A 2
H77A H 0.695574 -0.103647 0.522702 0.225 Uiso 0.429(5) 1 calc R U P A 2
C78A C 0.745(2) -0.1469(11) 0.4734(14) 0.203(10) Uani 0.429(5) 1 d D U P A 2
H78C H 0.765428 -0.138830 0.435415 0.244 Uiso 0.429(5) 1 calc R U P A 2
H78D H 0.695373 -0.157604 0.455865 0.244 Uiso 0.429(5) 1 calc R U P A 2
C79A C 0.789(3) -0.1843(12) 0.513(2) 0.262(17) Uani 0.429(5) 1 d D U P A 2
H79D H 0.788686 -0.210945 0.484062 0.393 Uiso 0.429(5) 1 calc R U P A 2
H79E H 0.838957 -0.173814 0.529357 0.393 Uiso 0.429(5) 1 calc R U P A 2
H79F H 0.768994 -0.192563 0.549780 0.393 Uiso 0.429(5) 1 calc R U P A 2
C80A C 0.758(3) -0.0612(11) 0.4847(17) 0.257(16) Uani 0.429(5) 1 d D U P A 2
H80D H 0.756792 -0.036251 0.515777 0.385 Uiso 0.429(5) 1 calc R U P A 2
H80E H 0.804933 -0.061838 0.474089 0.385 Uiso 0.429(5) 1 calc R U P A 2
H80F H 0.720175 -0.056325 0.444045 0.385 Uiso 0.429(5) 1 calc R U P A 2
N1 N 0.7377(11) 0.0056(8) 0.7512(10) 0.130(5) Uani 0.429(5) 1 d . U P A 1
H1A H 0.694636 0.004521 0.762199 0.156 Uiso 0.429(5) 1 calc R U P A 1
H1B H 0.749682 -0.023727 0.744306 0.156 Uiso 0.429(5) 1 calc R U P A 1
C81 C 0.846(3) 0.0216(14) 0.921(2) 0.233(16) Uani 0.429(5) 1 d . U P A 1
H81A H 0.859350 0.050995 0.908641 0.279 Uiso 0.429(5) 1 calc R U P A 1
H81B H 0.862150 0.011628 0.965475 0.279 Uiso 0.429(5) 1 calc R U P A 1
C82 C 0.8036(18) -0.0073(12) 0.8729(15) 0.153(8) Uani 0.429(5) 1 d . U P A 1
H82 H 0.786598 -0.037242 0.877788 0.184 Uiso 0.429(5) 1 calc R U P A 1
C83 C 0.792(3) 0.0222(12) 0.8110(16) 0.124(7) Uani 0.429(5) 1 d . U P A 1
H83A H 0.777048 0.052970 0.822156 0.148 Uiso 0.429(5) 1 calc R U P A 1
H83B H 0.838637 0.025561 0.799232 0.148 Uiso 0.429(5) 1 calc R U P A 1
C84 C 0.725(3) 0.0301(18) 0.684(2) 0.128(7) Uani 0.429(5) 1 d . U P A 1
H84A H 0.712605 0.062198 0.691337 0.154 Uiso 0.429(5) 1 calc R U P A 1
H84B H 0.770979 0.030434 0.670994 0.154 Uiso 0.429(5) 1 calc R U P A 1
C85 C 0.6691(18) 0.0127(10) 0.6270(14) 0.158(7) Uani 0.429(5) 1 d . U P A 1
H85 H 0.619209 0.007232 0.622222 0.190 Uiso 0.429(5) 1 calc R U P A 1
C86 C 0.716(3) 0.0063(14) 0.5783(18) 0.212(13) Uani 0.429(5) 1 d . U P A 1
H86A H 0.765702 0.013584 0.591115 0.254 Uiso 0.429(5) 1 calc R U P A 1
H86B H 0.695378 -0.004870 0.535001 0.254 Uiso 0.429(5) 1 calc R U P A 1
C81A C 0.8723(19) -0.0177(12) 0.9020(13) 0.248(14) Uani 0.571(5) 1 d . U P A 2
H81C H 0.866503 -0.047781 0.884408 0.297 Uiso 0.571(5) 1 calc R U P A 2
H81D H 0.904798 -0.012156 0.943552 0.297 Uiso 0.571(5) 1 calc R U P A 2
C82A C 0.8324(14) 0.0187(10) 0.8662(12) 0.171(8) Uani 0.571(5) 1 d D U P A 2
H82A H 0.836731 0.049167 0.882070 0.205 Uiso 0.571(5) 1 calc R U P A 2
C83A C 0.786(2) 0.0063(9) 0.8050(10) 0.136(7) Uani 0.571(5) 1 d D U P A 2
H83C H 0.738419 0.001445 0.814910 0.163 Uiso 0.571(5) 1 calc R U P A 2
H83D H 0.802427 -0.024149 0.794766 0.163 Uiso 0.571(5) 1 calc R U P A 2
N1A N 0.7707(9) 0.0303(6) 0.7441(8) 0.143(5) Uani 0.571(5) 1 d D U P A 2
H1AA H 0.759283 0.059124 0.754113 0.171 Uiso 0.571(5) 1 calc R U P A 2
H1AB H 0.813599 0.032513 0.732984 0.171 Uiso 0.571(5) 1 calc R U P A 2
C84A C 0.723(2) 0.0198(11) 0.6875(14) 0.113(6) Uani 0.571(5) 1 d . U P A 2
H84C H 0.675022 0.019870 0.698157 0.136 Uiso 0.571(5) 1 calc R U P A 2
H84D H 0.732412 -0.012203 0.677619 0.136 Uiso 0.571(5) 1 calc R U P A 2
C85A C 0.7129(14) 0.0438(8) 0.6266(10) 0.163(7) Uani 0.571(5) 1 d . U P A 2
H85A H 0.678448 0.067413 0.623952 0.195 Uiso 0.571(5) 1 calc R U P A 2
C86A C 0.7365(13) 0.0430(9) 0.5748(11) 0.168(8) Uani 0.571(5) 1 d . U P A 2
H86C H 0.771411 0.021015 0.570454 0.201 Uiso 0.571(5) 1 calc R U P A 2
H86D H 0.719143 0.064382 0.540387 0.201 Uiso 0.571(5) 1 calc R U P A 2
C37A C 0.5648(16) 0.1689(12) 0.6053(10) 0.197(7) Uani 0.429(5) 1 d D U P A 2
H37A H 0.562730 0.202951 0.607558 0.237 Uiso 0.429(5) 1 calc R U P A 2
C38A C 0.4919(18) 0.1493(12) 0.5988(19) 0.232(9) Uani 0.429(5) 1 d D U P A 2
H38C H 0.495202 0.120273 0.623545 0.278 Uiso 0.429(5) 1 calc R U P A 2
H38D H 0.468581 0.143265 0.551721 0.278 Uiso 0.429(5) 1 calc R U P A 2
C39A C 0.449(2) 0.1835(19) 0.627(3) 0.252(18) Uani 0.429(5) 1 d D U P A 2
H39D H 0.400275 0.171523 0.623051 0.378 Uiso 0.429(5) 1 calc R U P A 2
H39E H 0.472279 0.189156 0.673234 0.378 Uiso 0.429(5) 1 calc R U P A 2
H39F H 0.445768 0.212055 0.601702 0.378 Uiso 0.429(5) 1 calc R U P A 2
C40A C 0.591(3) 0.154(2) 0.5446(18) 0.264(16) Uani 0.429(5) 1 d D U P A 2
H40D H 0.638651 0.166951 0.547577 0.396 Uiso 0.429(5) 1 calc R U P A 2
H40E H 0.592340 0.121119 0.542678 0.396 Uiso 0.429(5) 1 calc R U P A 2
H40F H 0.557144 0.166056 0.504569 0.396 Uiso 0.429(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 O1 178.5(3) . . ?
F1 Cr1 O3 88.2(3) . . ?
F1 Cr1 O30 91.4(2) . . ?
F1 Cr1 O32 91.3(2) . . ?
F8 Cr1 F1 88.91(18) . . ?
F8 Cr1 O1 92.5(2) . . ?
F8 Cr1 O3 90.6(2) . . ?
F8 Cr1 O30 178.6(3) . . ?
F8 Cr1 O32 88.7(2) . . ?
O1 Cr1 O3 91.5(3) . . ?
O1 Cr1 O32 89.0(3) . . ?
O30 Cr1 O1 87.2(3) . . ?
O30 Cr1 O3 88.1(3) . . ?
O30 Cr1 O32 92.6(3) . . ?
O32 Cr1 O3 179.1(3) . . ?
F7 Cr2 F8 87.02(18) . . ?
F7 Cr2 O2 178.4(2) . . ?
F7 Cr2 O4 88.5(2) . . ?
F7 Cr2 O5 93.0(2) . . ?
F7 Cr2 O7 90.7(2) . . ?
F8 Cr2 O2 91.4(2) . . ?
F8 Cr2 O4 92.2(2) . . ?
F8 Cr2 O5 179.7(3) . . ?
F8 Cr2 O7 87.6(2) . . ?
O2 Cr2 O4 91.8(3) . . ?
O2 Cr2 O5 88.5(3) . . ?
O2 Cr2 O7 89.1(3) . . ?
O5 Cr2 O4 87.6(3) . . ?
O5 Cr2 O7 92.6(3) . . ?
O7 Cr2 O4 179.1(3) . . ?
F6 Cr3 O6 177.5(3) . . ?
F6 Cr3 O8 87.9(2) . . ?
F6 Cr3 O9 93.2(3) . . ?
F6 Cr3 O11 89.4(2) . . ?
F7 Cr3 F6 87.64(19) . . ?
F7 Cr3 O6 90.2(2) . . ?
F7 Cr3 O8 91.7(2) . . ?
F7 Cr3 O9 178.5(3) . . ?
F7 Cr3 O11 89.1(2) . . ?
O6 Cr3 O8 93.3(3) . . ?
O6 Cr3 O9 89.0(3) . . ?
O6 Cr3 O11 89.5(3) . . ?
O9 Cr3 O8 87.1(3) . . ?
O11 Cr3 O8 177.1(3) . . ?
O11 Cr3 O9 92.2(3) . . ?
F5 Cr4 O10 178.0(3) . . ?
F5 Cr4 O13 93.9(2) . . ?
F5 Cr4 O15 89.3(3) . . ?
F6 Cr4 F5 87.60(18) . . ?
F6 Cr4 O10 91.2(3) . . ?
F6 Cr4 O12 92.4(2) . . ?
F6 Cr4 O13 178.5(2) . . ?
F6 Cr4 O15 89.6(2) . . ?
O10 Cr4 O15 89.1(3) . . ?
O12 Cr4 F5 89.4(2) . . ?
O12 Cr4 O10 92.2(3) . . ?
O12 Cr4 O13 87.5(3) . . ?
O12 Cr4 O15 177.6(3) . . ?
O13 Cr4 O10 87.3(3) . . ?
O13 Cr4 O15 90.6(3) . . ?
F4 Cr5 F5 89.16(18) . . ?
F4 Cr5 O14 177.7(3) . . ?
F4 Cr5 O16 90.7(3) . . ?
F4 Cr5 O17 92.1(2) . . ?
F4 Cr5 O19 90.4(2) . . ?
F5 Cr5 O14 91.6(3) . . ?
F5 Cr5 O17 178.7(2) . . ?
F5 Cr5 O19 88.5(3) . . ?
O14 Cr5 O19 87.4(3) . . ?
O16 Cr5 F5 91.6(3) . . ?
O16 Cr5 O14 91.5(4) . . ?
O16 Cr5 O17 88.0(4) . . ?
O16 Cr5 O19 178.9(3) . . ?
O17 Cr5 O14 87.1(3) . . ?
O17 Cr5 O19 91.8(4) . . ?
F3 Cr6 F4 86.76(17) . . ?
F3 Cr6 O18 178.0(2) . . ?
F3 Cr6 O21 92.7(2) . . ?
F3 Cr6 O23 90.3(2) . . ?
F4 Cr6 O18 91.8(2) . . ?
F4 Cr6 O21 179.3(3) . . ?
F4 Cr6 O23 90.1(2) . . ?
O18 Cr6 O21 88.7(2) . . ?
O20 Cr6 F3 90.4(2) . . ?
O20 Cr6 F4 92.5(2) . . ?
O20 Cr6 O18 91.1(3) . . ?
O20 Cr6 O21 87.1(3) . . ?
O20 Cr6 O23 177.3(3) . . ?
O23 Cr6 O18 88.2(3) . . ?
O23 Cr6 O21 90.3(3) . . ?
F2 Cr7 O22 174.7(3) . . ?
F2 Cr7 O25 93.5(2) . . ?
F2 Cr7 O27 89.9(2) . . ?
F3 Cr7 F2 88.97(17) . . ?
F3 Cr7 O22 91.4(2) . . ?
F3 Cr7 O25 176.4(3) . . ?
F3 Cr7 O27 88.8(3) . . ?
O22 Cr7 O25 85.9(3) . . ?
O22 Cr7 O27 84.9(4) . . ?
O24 Cr7 F2 91.7(3) . . ?
O24 Cr7 F3 92.8(2) . . ?
O24 Cr7 O22 93.6(4) . . ?
O24 Cr7 O25 89.8(3) . . ?
O24 Cr7 O27 177.8(3) . . ?
O25 Cr7 O27 88.5(3) . . ?
F1 Cr8 O26 179.8(2) . . ?
F1 Cr8 O28 89.8(3) . . ?
F1 Cr8 O29 93.5(2) . . ?
F1 Cr8 O31 90.0(2) . . ?
F2 Cr8 F1 87.94(17) . . ?
F2 Cr8 O26 91.9(2) . . ?
F2 Cr8 O28 92.4(2) . . ?
F2 Cr8 O29 178.0(2) . . ?
F2 Cr8 O31 89.9(2) . . ?
O28 Cr8 O26 90.1(3) . . ?
O28 Cr8 O29 86.2(3) . . ?
O28 Cr8 O31 177.7(3) . . ?
O29 Cr8 O26 86.7(3) . . ?
O29 Cr8 O31 91.5(3) . . ?
O31 Cr8 O26 90.1(3) . . ?
Cr1 F1 Cr8 122.9(2) . . ?
Cr8 F2 Cr7 121.5(2) . . ?
Cr7 F3 Cr6 123.2(2) . . ?
Cr5 F4 Cr6 122.9(2) . . ?
Cr5 F5 Cr4 121.8(2) . . ?
Cr4 F6 Cr3 121.3(2) . . ?
Cr3 F7 Cr2 122.4(2) . . ?
Cr1 F8 Cr2 122.4(2) . . ?
C1 O1 Cr1 135.7(6) . . ?
C1 O2 Cr2 130.2(6) . . ?
O1 C1 C2 116.4(11) . . ?
O1 C1 C2A 116.5(16) . . ?
O2 C1 O1 125.8(8) . . ?
O2 C1 C2 117.0(10) . . ?
O2 C1 C2A 117.6(16) . . ?
C1 C2 H2 105.7 . . ?
C3 C2 C1 112.4(13) . . ?
C3 C2 H2 105.7 . . ?
C3 C2 C5 114.0(16) . . ?
C5 C2 C1 112.6(15) . . ?
C5 C2 H2 105.7 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.4(16) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2A H2A 106.2 . . ?
C3A C2A C1 110(2) . . ?
C3A C2A H2A 106.2 . . ?
C3A C2A C5A 111.8(19) . . ?
C5A C2A C1 116(3) . . ?
C5A C2A H2A 106.2 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A C4A 111(2) . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6 O3 Cr1 131.3(6) . . ?
C6 O4 Cr2 134.3(6) . . ?
O3 C6 C7 116.0(13) . . ?
O3 C6 C7A 114.3(13) . . ?
O4 C6 O3 126.0(8) . . ?
O4 C6 C7 117.6(12) . . ?
O4 C6 C7A 118.7(14) . . ?
C6 C7 H7 105.9 . . ?
C8 C7 C6 109.8(15) . . ?
C8 C7 H7 105.9 . . ?
C8 C7 C10 117.7(19) . . ?
C10 C7 C6 110.9(16) . . ?
C10 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(19) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7A H7A 104.8 . . ?
C8A C7A C6 111.7(19) . . ?
C8A C7A H7A 104.8 . . ?
C8A C7A C10A 113.4(19) . . ?
C10A C7A C6 116(2) . . ?
C10A C7A H7A 104.8 . . ?
C7A C8A H8AA 108.8 . . ?
C7A C8A H8AB 108.8 . . ?
C7A C8A C9A 113.7(19) . . ?
H8AA C8A H8AB 107.7 . . ?
C9A C8A H8AA 108.8 . . ?
C9A C8A H8AB 108.8 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C11 O5 Cr2 134.3(7) . . ?
C11 O6 Cr3 130.4(7) . . ?
O5 C11 O6 125.7(9) . . ?
O5 C11 C12 112.2(12) . . ?
O5 C11 C12A 127.1(14) . . ?
O6 C11 C12 122.1(12) . . ?
O6 C11 C12A 107.2(13) . . ?
C11 C12 H12 105.7 . . ?
C13 C12 C11 114.2(16) . . ?
C13 C12 H12 105.7 . . ?
C13 C12 C15 117.7(18) . . ?
C15 C12 C11 106.8(16) . . ?
C15 C12 H12 105.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.3(17) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12A H12A 113.5 . . ?
C13A C12A C11 109(2) . . ?
C13A C12A H12A 113.5 . . ?
C13A C12A C15A 106.7(18) . . ?
C15A C12A C11 100(2) . . ?
C15A C12A H12A 113.5 . . ?
C12A C13A H13C 110.9 . . ?
C12A C13A H13D 110.9 . . ?
H13C C13A H13D 108.9 . . ?
C14A C13A C12A 104.3(18) . . ?
C14A C13A H13C 110.9 . . ?
C14A C13A H13D 110.9 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16 O7 Cr2 128.7(6) . . ?
C16 O8 Cr3 134.3(5) . . ?
O7 C16 C17 113.8(11) . . ?
O7 C16 C17A 118.0(14) . . ?
O8 C16 O7 127.2(8) . . ?
O8 C16 C17 118.6(11) . . ?
O8 C16 C17A 114.6(15) . . ?
C16 C17 H17 108.6 . . ?
C18 C17 C16 110.5(14) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C20 112.6(18) . . ?
C20 C17 C16 107.7(15) . . ?
C20 C17 H17 108.6 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.8(18) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17A H17A 104.5 . . ?
C18A C17A C16 115.3(19) . . ?
C18A C17A H17A 104.5 . . ?
C18A C17A C20A 122(2) . . ?
C20A C17A C16 105(2) . . ?
C20A C17A H17A 104.5 . . ?
C17A C18A H18C 109.9 . . ?
C17A C18A H18D 109.9 . . ?
C17A C18A C19A 108.9(19) . . ?
H18C C18A H18D 108.3 . . ?
C19A C18A H18C 109.9 . . ?
C19A C18A H18D 109.9 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 O9 Cr3 135.1(7) . . ?
C21 O10 Cr4 128.1(6) . . ?
O9 C21 O10 126.0(8) . . ?
O9 C21 C22 114.1(11) . . ?
O9 C21 C22A 125.1(16) . . ?
O10 C21 C22 119.8(11) . . ?
O10 C21 C22A 108.6(14) . . ?
C21 C22 H22 111.0 . . ?
C23 C22 C21 107.5(13) . . ?
C23 C22 H22 111.0 . . ?
C23 C22 C25 110.7(16) . . ?
C25 C22 C21 105.4(14) . . ?
C25 C22 H22 111.0 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C22 C23 C24 113.3(15) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22A H22A 110.4 . . ?
C23A C22A C21 107(2) . . ?
C23A C22A H22A 110.4 . . ?
C25A C22A C21 106(2) . . ?
C25A C22A H22A 110.4 . . ?
C25A C22A C23A 113(2) . . ?
C22A C23A H23C 110.8 . . ?
C22A C23A H23D 110.8 . . ?
C22A C23A C24A 104.6(18) . . ?
H23C C23A H23D 108.9 . . ?
C24A C23A H23C 110.8 . . ?
C24A C23A H23D 110.8 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C26 O11 Cr3 128.5(7) . . ?
C26 O12 Cr4 134.6(6) . . ?
O11 C26 C27 111.1(9) . . ?
O12 C26 O11 126.0(10) . . ?
O12 C26 C27 122.6(10) . . ?
C26 C27 H27 108.0 . . ?
C28 C27 C26 112.3(12) . . ?
C28 C27 H27 108.0 . . ?
C28 C27 C30 110.7(12) . . ?
C30 C27 C26 109.5(11) . . ?
C30 C27 H27 108.0 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29 105.6(14) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O13 Cr4 135.2(6) . . ?
C31 O14 Cr5 130.6(7) . . ?
O13 C31 O14 125.5(8) . . ?
O13 C31 C32 114.3(11) . . ?
O13 C31 C32A 115.7(14) . . ?
O14 C31 C32 118.5(11) . . ?
O14 C31 C32A 114.5(14) . . ?
C31 C32 H32 107.8 . . ?
C33 C32 C31 107.4(12) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C35 115.9(17) . . ?
C35 C32 C31 110.0(15) . . ?
C35 C32 H32 107.8 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C32 C33 C34 107.6(17) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C32A H32A 110.6 . . ?
C33A C32A C31 91.1(16) . . ?
C33A C32A H32A 110.6 . . ?
C33A C32A C35A 114(2) . . ?
C35A C32A C31 119(3) . . ?
C35A C32A H32A 110.6 . . ?
C32A C33A H33C 110.7 . . ?
C32A C33A H33D 110.7 . . ?
C32A C33A C34A 105.0(18) . . ?
H33C C33A H33D 108.8 . . ?
C34A C33A H33C 110.7 . . ?
C34A C33A H33D 110.7 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36 O15 Cr4 130.6(7) . . ?
C36 O16 Cr5 136.4(7) . . ?
O15 C36 O16 124.2(10) . . ?
O15 C36 C37 118.6(13) . . ?
O15 C36 C37A 125.5(17) . . ?
O16 C36 C37 117.2(12) . . ?
O16 C36 C37A 110.0(16) . . ?
C36 C37 H37 109.9 . . ?
C36 C37 C40 105.4(15) . . ?
C38 C37 C36 110.0(15) . . ?
C38 C37 H37 109.9 . . ?
C38 C37 C40 111.8(18) . . ?
C40 C37 H37 109.9 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
C37 C38 C39 107.4(16) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O17 Cr5 135.8(6) . . ?
C41 O18 Cr6 133.5(6) . . ?
O17 C41 C42 117.4(11) . . ?
O17 C41 C42A 116.0(16) . . ?
O18 C41 O17 124.9(8) . . ?
O18 C41 C42 117.6(11) . . ?
O18 C41 C42A 119.0(16) . . ?
C41 C42 H42 109.3 . . ?
C43 C42 C41 110.0(14) . . ?
C43 C42 H42 109.3 . . ?
C43 C42 C45 110.4(15) . . ?
C45 C42 C41 108.6(15) . . ?
C45 C42 H42 109.3 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C42 C43 C44 110.4(16) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C42A H42A 107.3 . . ?
C43A C42A C41 109(2) . . ?
C43A C42A H42A 107.3 . . ?
C43A C42A C45A 108.4(18) . . ?
C45A C42A C41 117(3) . . ?
C45A C42A H42A 107.3 . . ?
C42A C43A H43C 110.2 . . ?
C42A C43A H43D 110.2 . . ?
C42A C43A C44A 107.7(19) . . ?
H43C C43A H43D 108.5 . . ?
C44A C43A H43C 110.2 . . ?
C44A C43A H43D 110.2 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42A C45A H45D 109.5 . . ?
C42A C45A H45E 109.5 . . ?
C42A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C46 O19 Cr5 133.3(7) . . ?
C46 O20 Cr6 134.3(6) . . ?
O19 C46 O20 126.6(9) . . ?
O19 C46 C47 113.8(9) . . ?
O20 C46 C47 119.5(9) . . ?
C46 C47 H47 110.4 . . ?
C48 C47 C46 111.6(11) . . ?
C48 C47 H47 110.4 . . ?
C48 C47 C50 106.6(12) . . ?
C50 C47 C46 107.4(9) . . ?
C50 C47 H47 110.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C47 C48 C49 111.2(14) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O21 Cr6 135.2(6) . . ?
C51 O22 Cr7 135.4(6) . . ?
O21 C51 C52 118.4(9) . . ?
O21 C51 C52A 109.7(15) . . ?
O22 C51 O21 123.2(8) . . ?
O22 C51 C52 117.0(9) . . ?
O22 C51 C52A 117.7(15) . . ?
C51 C52 H52 110.0 . . ?
C53 C52 C51 109.6(12) . . ?
C53 C52 H52 110.0 . . ?
C53 C52 C55 102.2(13) . . ?
C55 C52 C51 114.9(12) . . ?
C55 C52 H52 110.0 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C52 C53 C54 106.4(14) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C52A H52A 105.7 . . ?
C53A C52A C51 128(3) . . ?
C53A C52A H52A 105.7 . . ?
C53A C52A C55A 121(2) . . ?
C55A C52A C51 89(2) . . ?
C55A C52A H52A 105.7 . . ?
C52A C53A H53C 109.2 . . ?
C52A C53A H53D 109.2 . . ?
C52A C53A C54A 112(2) . . ?
H53C C53A H53D 107.9 . . ?
C54A C53A H53C 109.2 . . ?
C54A C53A H53D 109.2 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C56 O23 Cr6 132.3(6) . . ?
C56 O24 Cr7 134.3(6) . . ?
O23 C56 O24 127.0(8) . . ?
O23 C56 C57 117.4(9) . . ?
O23 C56 C57A 118.5(17) . . ?
O24 C56 C57 114.3(9) . . ?
O24 C56 C57A 114.0(18) . . ?
C56 C57 H57 105.1 . . ?
C56 C57 C60 113.4(12) . . ?
C58 C57 C56 113.4(12) . . ?
C58 C57 H57 105.1 . . ?
C58 C57 C60 113.6(13) . . ?
C60 C57 H57 105.1 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C57 C58 C59 109.5(14) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C57A H57A 101.2 . . ?
C58A C57A C56 126(3) . . ?
C58A C57A H57A 101.2 . . ?
C58A C57A C60A 113(2) . . ?
C60A C57A C56 110(2) . . ?
C60A C57A H57A 101.2 . . ?
C57A C58A H58C 110.0 . . ?
C57A C58A H58D 110.0 . . ?
C57A C58A C59A 108.7(19) . . ?
H58C C58A H58D 108.3 . . ?
C59A C58A H58C 110.0 . . ?
C59A C58A H58D 110.0 . . ?
C58A C59A H59D 109.5 . . ?
C58A C59A H59E 109.5 . . ?
C58A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61 O25 Cr7 135.1(6) . . ?
C61 O26 Cr8 134.8(6) . . ?
O25 C61 C62 115.4(9) . . ?
O25 C61 C62A 120.7(16) . . ?
O26 C61 O25 123.1(7) . . ?
O26 C61 C62 121.6(9) . . ?
O26 C61 C62A 112.3(13) . . ?
C61 C62 H62 110.7 . . ?
C61 C62 C65 112.9(11) . . ?
C63 C62 C61 102.9(12) . . ?
C63 C62 H62 110.7 . . ?
C63 C62 C65 108.6(13) . . ?
C65 C62 H62 110.7 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 C62 114.9(17) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C62A H62A 104.3 . . ?
C63A C62A C61 110(2) . . ?
C63A C62A H62A 104.3 . . ?
C63A C62A C65A 108.2(19) . . ?
C65A C62A C61 124(3) . . ?
C65A C62A H62A 104.3 . . ?
C62A C63A H63C 110.4 . . ?
C62A C63A H63D 110.4 . . ?
C62A C63A C64A 106.8(18) . . ?
H63C C63A H63D 108.6 . . ?
C64A C63A H63C 110.4 . . ?
C64A C63A H63D 110.4 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C66 O27 Cr7 133.9(7) . . ?
C66 O28 Cr8 136.6(6) . . ?
O27 C66 O28 124.3(9) . . ?
O27 C66 C67 120.7(11) . . ?
O27 C66 C67A 109.5(15) . . ?
O28 C66 C67 115.0(11) . . ?
O28 C66 C67A 126.1(15) . . ?
C66 C67 H67 106.8 . . ?
C68 C67 C66 115.1(15) . . ?
C68 C67 H67 106.8 . . ?
C68 C67 C70 113.8(17) . . ?
C70 C67 C66 106.9(12) . . ?
C70 C67 H67 106.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 C69 110.6(17) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C67A H67A 115.3 . . ?
C66 C67A C70A 102(2) . . ?
C68A C67A C66 102.6(19) . . ?
C68A C67A H67A 115.3 . . ?
C68A C67A C70A 105.0(18) . . ?
C70A C67A H67A 115.3 . . ?
C67A C68A H68C 111.3 . . ?
C67A C68A H68D 111.3 . . ?
C67A C68A C69A 102.3(17) . . ?
H68C C68A H68D 109.2 . . ?
C69A C68A H68C 111.3 . . ?
C69A C68A H68D 111.3 . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C71 O29 Cr8 134.6(6) . . ?
C71 O30 Cr1 133.7(6) . . ?
O29 C71 O30 125.5(7) . . ?
O29 C71 C72 119.7(11) . . ?
O29 C71 C72A 119.4(16) . . ?
O30 C71 C72 114.5(10) . . ?
O30 C71 C72A 114.8(16) . . ?
C71 C72 H72 111.5 . . ?
C73 C72 C71 108.0(13) . . ?
C73 C72 H72 111.5 . . ?
C73 C72 C75 107.5(15) . . ?
C75 C72 C71 106.6(11) . . ?
C75 C72 H72 111.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 C72 110.7(15) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C72A H72A 94.6 . . ?
C73A C72A C71 113.8(18) . . ?
C73A C72A H72A 94.6 . . ?
C73A C72A C75A 132.5(18) . . ?
C75A C72A C71 112(2) . . ?
C75A C72A H72A 94.6 . . ?
C72A C73A H73C 109.1 . . ?
C72A C73A H73D 109.1 . . ?
C72A C73A C74A 113(2) . . ?
H73C C73A H73D 107.8 . . ?
C74A C73A H73C 109.1 . . ?
C74A C73A H73D 109.1 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C76 O31 Cr8 133.4(6) . . ?
C76 O32 Cr1 135.5(6) . . ?
O31 C76 C77 116.1(10) . . ?
O31 C76 C77A 128.0(15) . . ?
O32 C76 O31 125.2(8) . . ?
O32 C76 C77 118.3(10) . . ?
O32 C76 C77A 106.7(15) . . ?
C76 C77 H77 111.8 . . ?
C78 C77 C76 109.5(13) . . ?
C78 C77 H77 111.8 . . ?
C78 C77 C80 105.1(15) . . ?
C80 C77 C76 106.3(13) . . ?
C80 C77 H77 111.8 . . ?
C77 C78 H78A 109.1 . . ?
C77 C78 H78B 109.1 . . ?
H78A C78 H78B 107.9 . . ?
C79 C78 C77 112.3(17) . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C77A H77A 105.9 . . ?
C78A C77A C76 123.1(19) . . ?
C78A C77A H77A 105.9 . . ?
C78A C77A C80A 115(2) . . ?
C80A C77A C76 99(2) . . ?
C80A C77A H77A 105.9 . . ?
C77A C78A H78C 109.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A C79A 110.8(19) . . ?
H78C C78A H78D 108.1 . . ?
C79A C78A H78C 109.5 . . ?
C79A C78A H78D 109.5 . . ?
C78A C79A H79D 109.5 . . ?
C78A C79A H79E 109.5 . . ?
C78A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80D 109.5 . . ?
C77A C80A H80E 109.5 . . ?
C77A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
H1A N1 H1B 106.7 . . ?
C83 N1 H1A 106.8 . . ?
C83 N1 H1B 106.8 . . ?
C83 N1 C84 122(3) . . ?
C84 N1 H1A 106.8 . . ?
C84 N1 H1B 106.8 . . ?
H81A C81 H81B 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C82 C81 H81B 120.0 . . ?
C81 C82 H82 129.3 . . ?
C81 C82 C83 101(3) . . ?
C83 C82 H82 129.3 . . ?
N1 C83 C82 117(3) . . ?
N1 C83 H83A 108.1 . . ?
N1 C83 H83B 108.1 . . ?
C82 C83 H83A 108.1 . . ?
C82 C83 H83B 108.1 . . ?
H83A C83 H83B 107.3 . . ?
N1 C84 H84A 107.4 . . ?
N1 C84 H84B 107.4 . . ?
H84A C84 H84B 106.9 . . ?
C85 C84 N1 120(3) . . ?
C85 C84 H84A 107.4 . . ?
C85 C84 H84B 107.4 . . ?
C84 C85 H85 130.6 . . ?
C84 C85 C86 99(4) . . ?
C86 C85 H85 130.6 . . ?
C85 C86 H86A 120.0 . . ?
C85 C86 H86B 120.0 . . ?
H86A C86 H86B 120.0 . . ?
H81C C81A H81D 120.0 . . ?
C82A C81A H81C 120.0 . . ?
C82A C81A H81D 120.0 . . ?
C81A C82A H82A 122.5 . . ?
C83A C82A C81A 115(3) . . ?
C83A C82A H82A 122.5 . . ?
C82A C83A H83C 105.1 . . ?
C82A C83A H83D 105.1 . . ?
C82A C83A N1A 129(2) . . ?
H83C C83A H83D 105.9 . . ?
N1A C83A H83C 105.1 . . ?
N1A C83A H83D 105.1 . . ?
C83A N1A H1AA 105.2 . . ?
C83A N1A H1AB 105.2 . . ?
H1AA N1A H1AB 105.9 . . ?
C84A N1A C83A 128.3(18) . . ?
C84A N1A H1AA 105.2 . . ?
C84A N1A H1AB 105.2 . . ?
N1A C84A H84C 105.9 . . ?
N1A C84A H84D 105.9 . . ?
N1A C84A C85A 125.7(17) . . ?
H84C C84A H84D 106.2 . . ?
C85A C84A H84C 105.9 . . ?
C85A C84A H84D 105.9 . . ?
C84A C85A H85A 110.5 . . ?
C86A C85A C84A 139(3) . . ?
C86A C85A H85A 110.5 . . ?
C85A C86A H86C 120.0 . . ?
C85A C86A H86D 120.0 . . ?
H86C C86A H86D 120.0 . . ?
C36 C37A H37A 110.0 . . ?
C38A C37A C36 94(2) . . ?
C38A C37A H37A 110.0 . . ?
C38A C37A C40A 108(2) . . ?
C40A C37A C36 124(3) . . ?
C40A C37A H37A 110.0 . . ?
C37A C38A H38C 110.2 . . ?
C37A C38A H38D 110.2 . . ?
C37A C38A C39A 107.5(19) . . ?
H38C C38A H38D 108.5 . . ?
C39A C38A H38C 110.2 . . ?
C39A C38A H38D 110.2 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.919(4) . ?
Cr1 F8 1.912(4) . ?
Cr1 O1 1.943(6) . ?
Cr1 O3 1.958(7) . ?
Cr1 O30 1.942(6) . ?
Cr1 O32 1.947(7) . ?
Cr2 F7 1.928(5) . ?
Cr2 F8 1.938(4) . ?
Cr2 O2 1.957(6) . ?
Cr2 O4 1.981(6) . ?
Cr2 O5 1.959(7) . ?
Cr2 O7 1.964(6) . ?
Cr3 F6 1.946(5) . ?
Cr3 F7 1.928(4) . ?
Cr3 O6 1.946(7) . ?
Cr3 O8 1.979(6) . ?
Cr3 O9 1.970(7) . ?
Cr3 O11 1.966(6) . ?
Cr4 F5 1.944(4) . ?
Cr4 F6 1.927(5) . ?
Cr4 O10 1.964(7) . ?
Cr4 O12 1.943(7) . ?
Cr4 O13 1.966(7) . ?
Cr4 O15 1.978(8) . ?
Cr5 F4 1.920(4) . ?
Cr5 F5 1.929(5) . ?
Cr5 O14 1.958(7) . ?
Cr5 O16 1.922(8) . ?
Cr5 O17 1.944(7) . ?
Cr5 O19 1.960(7) . ?
Cr6 F3 1.942(4) . ?
Cr6 F4 1.946(4) . ?
Cr6 O18 1.953(6) . ?
Cr6 O20 1.940(7) . ?
Cr6 O21 1.973(6) . ?
Cr6 O23 1.949(6) . ?
Cr7 F2 1.944(4) . ?
Cr7 F3 1.910(4) . ?
Cr7 O22 1.952(7) . ?
Cr7 O24 1.901(7) . ?
Cr7 O25 1.960(6) . ?
Cr7 O27 1.961(7) . ?
Cr8 F1 1.930(5) . ?
Cr8 F2 1.910(4) . ?
Cr8 O26 1.945(6) . ?
Cr8 O28 1.933(7) . ?
Cr8 O29 1.945(6) . ?
Cr8 O31 1.945(6) . ?
O1 C1 1.250(9) . ?
O2 C1 1.235(9) . ?
C1 C2 1.523(12) . ?
C1 C2A 1.525(14) . ?
C2 H2 1.0000 . ?
C2 C3 1.486(10) . ?
C2 C5 1.506(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.493(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2A H2A 1.0000 . ?
C2A C3A 1.489(12) . ?
C2A C5A 1.509(12) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.496(12) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O3 C6 1.239(9) . ?
O4 C6 1.235(9) . ?
C6 C7 1.534(13) . ?
C6 C7A 1.537(14) . ?
C7 H7 1.0000 . ?
C7 C8 1.490(12) . ?
C7 C10 1.512(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.507(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.490(12) . ?
C7A C10A 1.524(12) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.505(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O5 C11 1.238(10) . ?
O6 C11 1.252(10) . ?
C11 C12 1.522(13) . ?
C11 C12A 1.536(14) . ?
C12 H12 1.0000 . ?
C12 C13 1.469(12) . ?
C12 C15 1.504(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.498(12) . ?
C12A C15A 1.511(12) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.495(12) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7 C16 1.255(9) . ?
O8 C16 1.241(9) . ?
C16 C17 1.528(12) . ?
C16 C17A 1.513(14) . ?
C17 H17 1.0000 . ?
C17 C18 1.492(12) . ?
C17 C20 1.526(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.507(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17A H17A 1.0000 . ?
C17A C18A 1.492(12) . ?
C17A C20A 1.501(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.500(12) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
O9 C21 1.231(9) . ?
O10 C21 1.256(10) . ?
C21 C22 1.528(12) . ?
C21 C22A 1.532(14) . ?
C22 H22 1.0000 . ?
C22 C23 1.480(11) . ?
C22 C25 1.522(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.480(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.502(12) . ?
C22A C25A 1.502(12) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.507(12) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
O11 C26 1.252(10) . ?
O12 C26 1.252(9) . ?
C26 C27 1.545(11) . ?
C27 H27 1.0000 . ?
C27 C28 1.483(11) . ?
C27 C30 1.524(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.488(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O13 C31 1.215(9) . ?
O14 C31 1.255(9) . ?
C31 C32 1.540(12) . ?
C31 C32A 1.564(14) . ?
C32 H32 1.0000 . ?
C32 C33 1.461(11) . ?
C32 C35 1.516(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.497(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32A H32A 1.0000 . ?
C32A C33A 1.471(12) . ?
C32A C35A 1.512(12) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.510(12) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
O15 C36 1.248(10) . ?
O16 C36 1.271(10) . ?
C36 C37 1.525(13) . ?
C36 C37A 1.546(14) . ?
C37 H37 1.0000 . ?
C37 C38 1.487(12) . ?
C37 C40 1.534(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.245(9) . ?
O18 C41 1.235(8) . ?
C41 C42 1.522(12) . ?
C41 C42A 1.525(14) . ?
C42 H42 1.0000 . ?
C42 C43 1.495(11) . ?
C42 C45 1.515(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42A H42A 1.0000 . ?
C42A C43A 1.498(12) . ?
C42A C45A 1.520(12) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.499(12) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
O19 C46 1.239(9) . ?
O20 C46 1.247(9) . ?
C46 C47 1.555(11) . ?
C47 H47 1.0000 . ?
C47 C48 1.481(11) . ?
C47 C50 1.538(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.503(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O21 C51 1.268(8) . ?
O22 C51 1.231(9) . ?
C51 C52 1.543(11) . ?
C51 C52A 1.519(15) . ?
C52 H52 1.0000 . ?
C52 C53 1.492(11) . ?
C52 C55 1.543(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.493(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C52A H52A 1.0000 . ?
C52A C53A 1.482(12) . ?
C52A C55A 1.505(12) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.512(12) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
O23 C56 1.260(8) . ?
O24 C56 1.264(9) . ?
C56 C57 1.524(12) . ?
C56 C57A 1.529(15) . ?
C57 H57 1.0000 . ?
C57 C58 1.491(11) . ?
C57 C60 1.528(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.490(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C57A H57A 1.0000 . ?
C57A C58A 1.492(12) . ?
C57A C60A 1.508(12) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C59A 1.510(12) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
O25 C61 1.238(9) . ?
O26 C61 1.227(8) . ?
C61 C62 1.542(11) . ?
C61 C62A 1.538(14) . ?
C62 H62 1.0000 . ?
C62 C63 1.489(11) . ?
C62 C65 1.556(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.479(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62A H62A 1.0000 . ?
C62A C63A 1.501(12) . ?
C62A C65A 1.508(12) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.506(12) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
O27 C66 1.185(9) . ?
O28 C66 1.234(9) . ?
C66 C67 1.531(12) . ?
C66 C67A 1.532(14) . ?
C67 H67 1.0000 . ?
C67 C68 1.486(12) . ?
C67 C70 1.502(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67A H67A 1.0000 . ?
C67A C68A 1.508(12) . ?
C67A C70A 1.530(12) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.507(12) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
O29 C71 1.237(8) . ?
O30 C71 1.240(9) . ?
C71 C72 1.543(12) . ?
C71 C72A 1.504(13) . ?
C72 H72 1.0000 . ?
C72 C73 1.503(12) . ?
C72 C75 1.530(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.485(12) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C72A H72A 1.0000 . ?
C72A C73A 1.457(12) . ?
C72A C75A 1.485(12) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.504(12) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
O31 C76 1.242(8) . ?
O32 C76 1.239(8) . ?
C76 C77 1.532(12) . ?
C76 C77A 1.517(14) . ?
C77 H77 1.0000 . ?
C77 C78 1.507(11) . ?
C77 C80 1.531(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.485(12) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77A H77A 1.0000 . ?
C77A C78A 1.494(12) . ?
C77A C80A 1.499(12) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C78A C79A 1.497(12) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C83 1.50(4) . ?
N1 C84 1.54(4) . ?
C81 H81A 0.9500 . ?
C81 H81B 0.9500 . ?
C81 C82 1.41(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.52(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.48(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.52(5) . ?
C86 H86A 0.9500 . ?
C86 H86B 0.9500 . ?
C81A H81C 0.9500 . ?
C81A H81D 0.9500 . ?
C81A C82A 1.41(3) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.413(18) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A N1A 1.418(17) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A C84A 1.34(2) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C84A C85A 1.42(2) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.268(17) . ?
C86A H86C 0.9500 . ?
C86A H86D 0.9500 . ?
C37A H37A 1.0000 . ?
C37A C38A 1.488(12) . ?
C37A C40A 1.525(12) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.501(12) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 -17(2) . . . . ?
Cr1 O1 C1 C2 173.7(11) . . . . ?
Cr1 O1 C1 C2A 162.7(15) . . . . ?
Cr1 O3 C6 O4 -11.9(19) . . . . ?
Cr1 O3 C6 C7 175.2(11) . . . . ?
Cr1 O3 C6 C7A 156.7(13) . . . . ?
Cr1 O30 C71 O29 6.4(19) . . . . ?
Cr1 O30 C71 C72 -179.2(9) . . . . ?
Cr1 O30 C71 C72A -167.6(13) . . . . ?
Cr1 O32 C76 O31 11.2(15) . . . . ?
Cr1 O32 C76 C77 -176.2(11) . . . . ?
Cr1 O32 C76 C77A -165.5(14) . . . . ?
Cr2 O2 C1 O1 -9.3(19) . . . . ?
Cr2 O2 C1 C2 160.1(11) . . . . ?
Cr2 O2 C1 C2A 171.2(14) . . . . ?
Cr2 O4 C6 O3 -14.1(19) . . . . ?
Cr2 O4 C6 C7 158.7(11) . . . . ?
Cr2 O4 C6 C7A 177.7(13) . . . . ?
Cr2 O5 C11 O6 15(2) . . . . ?
Cr2 O5 C11 C12 -166.0(12) . . . . ?
Cr2 O5 C11 C12A -162.6(15) . . . . ?
Cr2 O7 C16 O8 10.3(16) . . . . ?
Cr2 O7 C16 C17 -162.7(10) . . . . ?
Cr2 O7 C16 C17A -165.0(14) . . . . ?
Cr3 O6 C11 O5 16(2) . . . . ?
Cr3 O6 C11 C12 -162.7(12) . . . . ?
Cr3 O6 C11 C12A -165.7(12) . . . . ?
Cr3 O8 C16 O7 17.7(17) . . . . ?
Cr3 O8 C16 C17 -169.7(11) . . . . ?
Cr3 O8 C16 C17A -166.9(13) . . . . ?
Cr3 O9 C21 O10 -13(2) . . . . ?
Cr3 O9 C21 C22 163.0(10) . . . . ?
Cr3 O9 C21 C22A 160.2(14) . . . . ?
Cr3 O11 C26 O12 -13.8(17) . . . . ?
Cr3 O11 C26 C27 160.2(7) . . . . ?
Cr4 O10 C21 O9 -20.5(19) . . . . ?
Cr4 O10 C21 C22 163.9(10) . . . . ?
Cr4 O10 C21 C22A 165.5(12) . . . . ?
Cr4 O12 C26 O11 -20.0(18) . . . . ?
Cr4 O12 C26 C27 166.7(8) . . . . ?
Cr4 O13 C31 O14 15(2) . . . . ?
Cr4 O13 C31 C32 -149.7(10) . . . . ?
Cr4 O13 C31 C32A 170.4(11) . . . . ?
Cr4 O15 C36 O16 7.7(17) . . . . ?
Cr4 O15 C36 C37 -173.2(11) . . . . ?
Cr4 O15 C36 C37A -165.6(17) . . . . ?
Cr5 O14 C31 O13 15(2) . . . . ?
Cr5 O14 C31 C32 179.3(9) . . . . ?
Cr5 O14 C31 C32A -140.5(12) . . . . ?
Cr5 O16 C36 O15 20.5(18) . . . . ?
Cr5 O16 C36 C37 -158.6(12) . . . . ?
Cr5 O16 C36 C37A -165.3(14) . . . . ?
Cr5 O17 C41 O18 -19(2) . . . . ?
Cr5 O17 C41 C42 157.2(13) . . . . ?
Cr5 O17 C41 C42A 164.8(14) . . . . ?
Cr5 O19 C46 O20 -8.4(18) . . . . ?
Cr5 O19 C46 C47 169.1(7) . . . . ?
Cr6 O18 C41 O17 7.4(17) . . . . ?
Cr6 O18 C41 C42 -169.0(11) . . . . ?
Cr6 O18 C41 C42A -176.6(14) . . . . ?
Cr6 O20 C46 O19 -5.8(18) . . . . ?
Cr6 O20 C46 C47 176.9(7) . . . . ?
Cr6 O21 C51 O22 11.4(19) . . . . ?
Cr6 O21 C51 C52 -155.2(9) . . . . ?
Cr6 O21 C51 C52A 157.1(16) . . . . ?
Cr6 O23 C56 O24 6.2(17) . . . . ?
Cr6 O23 C56 C57 -160.5(10) . . . . ?
Cr6 O23 C56 C57A 178(2) . . . . ?
Cr7 O22 C51 O21 7(2) . . . . ?
Cr7 O22 C51 C52 173.6(10) . . . . ?
Cr7 O22 C51 C52A -136.3(17) . . . . ?
Cr7 O24 C56 O23 4.9(18) . . . . ?
Cr7 O24 C56 C57 171.9(10) . . . . ?
Cr7 O24 C56 C57A -167(2) . . . . ?
Cr7 O25 C61 O26 -21.1(19) . . . . ?
Cr7 O25 C61 C62 160.3(9) . . . . ?
Cr7 O25 C61 C62A -177.1(17) . . . . ?
Cr7 O27 C66 O28 -15.5(18) . . . . ?
Cr7 O27 C66 C67 166.2(10) . . . . ?
Cr7 O27 C66 C67A 166.6(14) . . . . ?
Cr8 O26 C61 O25 -1.5(18) . . . . ?
Cr8 O26 C61 C62 177.0(9) . . . . ?
Cr8 O26 C61 C62A 156.3(17) . . . . ?
Cr8 O28 C66 O27 -3.8(19) . . . . ?
Cr8 O28 C66 C67 174.6(10) . . . . ?
Cr8 O28 C66 C67A 173.7(16) . . . . ?
Cr8 O29 C71 O30 12.3(19) . . . . ?
Cr8 O29 C71 C72 -161.9(9) . . . . ?
Cr8 O29 C71 C72A -174.1(13) . . . . ?
Cr8 O31 C76 O32 4.5(14) . . . . ?
Cr8 O31 C76 C77 -168.3(11) . . . . ?
Cr8 O31 C76 C77A -179.6(16) . . . . ?
O1 C1 C2 C3 -35(2) . . . . ?
O1 C1 C2 C5 95(2) . . . . ?
O1 C1 C2A C3A 57(3) . . . . ?
O1 C1 C2A C5A -70(3) . . . . ?
O2 C1 C2 C3 154.7(16) . . . . ?
O2 C1 C2 C5 -75(2) . . . . ?
O2 C1 C2A C3A -123(2) . . . . ?
O2 C1 C2A C5A 109(3) . . . . ?
C1 C2 C3 C4 -61(3) . . . . ?
C1 C2A C3A C4A 60(4) . . . . ?
C5 C2 C3 C4 170(2) . . . . ?
C5A C2A C3A C4A -170(4) . . . . ?
O3 C6 C7 C8 -108(2) . . . . ?
O3 C6 C7 C10 120(2) . . . . ?
O3 C6 C7A C8A 166.0(19) . . . . ?
O3 C6 C7A C10A -62(3) . . . . ?
O4 C6 C7 C8 79(2) . . . . ?
O4 C6 C7 C10 -53(3) . . . . ?
O4 C6 C7A C8A -24(3) . . . . ?
O4 C6 C7A C10A 108(3) . . . . ?
C6 C7 C8 C9 54(4) . . . . ?
C6 C7A C8A C9A -67(4) . . . . ?
C10 C7 C8 C9 -178(4) . . . . ?
C10A C7A C8A C9A 159(4) . . . . ?
O5 C11 C12 C13 -137(2) . . . . ?
O5 C11 C12 C15 91(2) . . . . ?
O5 C11 C12A C13A 25(3) . . . . ?
O5 C11 C12A C15A -87(2) . . . . ?
O6 C11 C12 C13 42(3) . . . . ?
O6 C11 C12 C15 -90(2) . . . . ?
O6 C11 C12A C13A -152.9(18) . . . . ?
O6 C11 C12A C15A 95.5(19) . . . . ?
C11 C12 C13 C14 45(4) . . . . ?
C11 C12A C13A C14A 69(3) . . . . ?
C15 C12 C13 C14 171(3) . . . . ?
C15A C12A C13A C14A 176(3) . . . . ?
O7 C16 C17 C18 -153.6(18) . . . . ?
O7 C16 C17 C20 83(2) . . . . ?
O7 C16 C17A C18A 129(2) . . . . ?
O7 C16 C17A C20A -95(3) . . . . ?
O8 C16 C17 C18 33(2) . . . . ?
O8 C16 C17 C20 -91(2) . . . . ?
O8 C16 C17A C18A -47(3) . . . . ?
O8 C16 C17A C20A 90(3) . . . . ?
C16 C17 C18 C19 56(3) . . . . ?
C16 C17A C18A C19A -68(4) . . . . ?
C20 C17 C18 C19 177(3) . . . . ?
C20A C17A C18A C19A 164(4) . . . . ?
O9 C21 C22 C23 134.4(16) . . . . ?
O9 C21 C22 C25 -107.5(18) . . . . ?
O9 C21 C22A C23A -48(3) . . . . ?
O9 C21 C22A C25A 72(3) . . . . ?
O10 C21 C22 C23 -49(2) . . . . ?
O10 C21 C22 C25 69(2) . . . . ?
O10 C21 C22A C23A 126(2) . . . . ?
O10 C21 C22A C25A -113(2) . . . . ?
C21 C22 C23 C24 -58(3) . . . . ?
C21 C22A C23A C24A -69(4) . . . . ?
C25 C22 C23 C24 -173(2) . . . . ?
C25A C22A C23A C24A 175(3) . . . . ?
O11 C26 C27 C28 162.3(13) . . . . ?
O11 C26 C27 C30 -74.2(15) . . . . ?
O12 C26 C27 C28 -23.5(18) . . . . ?
O12 C26 C27 C30 100.0(16) . . . . ?
C26 C27 C28 C29 -65(2) . . . . ?
C30 C27 C28 C29 172.3(18) . . . . ?
O13 C31 C32 C33 -143.3(16) . . . . ?
O13 C31 C32 C35 90(2) . . . . ?
O13 C31 C32A C33A 124.1(16) . . . . ?
O13 C31 C32A C35A -118(2) . . . . ?
O14 C31 C32 C33 51(2) . . . . ?
O14 C31 C32 C35 -76(2) . . . . ?
O14 C31 C32A C33A -77.8(18) . . . . ?
O14 C31 C32A C35A 41(3) . . . . ?
C31 C32 C33 C34 63(3) . . . . ?
C31 C32A C33A C34A -75(2) . . . . ?
C35 C32 C33 C34 -174(3) . . . . ?
C35A C32A C33A C34A 163(4) . . . . ?
O15 C36 C37 C38 106.9(19) . . . . ?
O15 C36 C37 C40 -132(2) . . . . ?
O15 C36 C37A C38A 15(3) . . . . ?
O15 C36 C37A C40A -99(3) . . . . ?
O16 C36 C37 C38 -74(2) . . . . ?
O16 C36 C37 C40 47(2) . . . . ?
O16 C36 C37A C38A -158.6(17) . . . . ?
O16 C36 C37A C40A 87(3) . . . . ?
C36 C37 C38 C39 -49(3) . . . . ?
C36 C37A C38A C39A 89(4) . . . . ?
C40 C37 C38 C39 -165(3) . . . . ?
O17 C41 C42 C43 27(2) . . . . ?
O17 C41 C42 C45 -94(2) . . . . ?
O17 C41 C42A C43A -78(2) . . . . ?
O17 C41 C42A C45A 45(3) . . . . ?
O18 C41 C42 C43 -156.8(15) . . . . ?
O18 C41 C42 C45 82(2) . . . . ?
O18 C41 C42A C43A 106(2) . . . . ?
O18 C41 C42A C45A -131(2) . . . . ?
C41 C42 C43 C44 57(3) . . . . ?
C41 C42A C43A C44A -57(5) . . . . ?
C45 C42 C43 C44 177(2) . . . . ?
C45A C42A C43A C44A 174(4) . . . . ?
O19 C46 C47 C48 170.5(12) . . . . ?
O19 C46 C47 C50 -73.0(15) . . . . ?
O20 C46 C47 C48 -11.8(17) . . . . ?
O20 C46 C47 C50 104.7(14) . . . . ?
C46 C47 C48 C49 -63(2) . . . . ?
C50 C47 C48 C49 180.0(16) . . . . ?
O21 C51 C52 C53 -151.2(14) . . . . ?
O21 C51 C52 C55 94.5(16) . . . . ?
O21 C51 C52A C53A -88(3) . . . . ?
O21 C51 C52A C55A 143(2) . . . . ?
O22 C51 C52 C53 41.4(19) . . . . ?
O22 C51 C52 C55 -72.9(17) . . . . ?
O22 C51 C52A C53A 60(3) . . . . ?
O22 C51 C52A C55A -69(3) . . . . ?
C51 C52 C53 C54 59(2) . . . . ?
C51 C52A C53A C54A 57(6) . . . . ?
C55 C52 C53 C54 -178(2) . . . . ?
C55A C52A C53A C54A 173(4) . . . . ?
O23 C56 C57 C58 -29(2) . . . . ?
O23 C56 C57 C60 102.3(16) . . . . ?
O23 C56 C57A C58A -179(3) . . . . ?
O23 C56 C57A C60A -39(4) . . . . ?
O24 C56 C57 C58 162.5(15) . . . . ?
O24 C56 C57 C60 -66.0(18) . . . . ?
O24 C56 C57A C58A -6(5) . . . . ?
O24 C56 C57A C60A 134(3) . . . . ?
C56 C57 C58 C59 70(2) . . . . ?
C56 C57A C58A C59A -71(6) . . . . ?
C60 C57 C58 C59 -61(2) . . . . ?
C60A C57A C58A C59A 149(5) . . . . ?
O25 C61 C62 C63 69.4(16) . . . . ?
O25 C61 C62 C65 -47.6(17) . . . . ?
O25 C61 C62A C63A -33(4) . . . . ?
O25 C61 C62A C65A 97(3) . . . . ?
O26 C61 C62 C63 -109.3(15) . . . . ?
O26 C61 C62 C65 133.8(13) . . . . ?
O26 C61 C62A C63A 168(3) . . . . ?
O26 C61 C62A C65A -61(4) . . . . ?
C61 C62 C63 C64 56(2) . . . . ?
C61 C62A C63A C64A -171(4) . . . . ?
C65 C62 C63 C64 175(2) . . . . ?
C65A C62A C63A C64A 51(5) . . . . ?
O27 C66 C67 C68 -29(2) . . . . ?
O27 C66 C67 C70 99(2) . . . . ?
O27 C66 C67A C68A -178.7(17) . . . . ?
O27 C66 C67A C70A -70(2) . . . . ?
O28 C66 C67 C68 152.9(17) . . . . ?
O28 C66 C67 C70 -80(2) . . . . ?
O28 C66 C67A C68A 4(3) . . . . ?
O28 C66 C67A C70A 112(3) . . . . ?
C66 C67 C68 C69 -65(3) . . . . ?
C66 C67A C68A C69A 73(3) . . . . ?
C70 C67 C68 C69 171(2) . . . . ?
C70A C67A C68A C69A -32(3) . . . . ?
O29 C71 C72 C73 136.0(15) . . . . ?
O29 C71 C72 C75 -108.8(16) . . . . ?
O29 C71 C72A C73A -49(3) . . . . ?
O29 C71 C72A C75A 117(3) . . . . ?
O30 C71 C72 C73 -38.8(18) . . . . ?
O30 C71 C72 C75 76.5(16) . . . . ?
O30 C71 C72A C73A 125(2) . . . . ?
O30 C71 C72A C75A -69(3) . . . . ?
C71 C72 C73 C74 -70(2) . . . . ?
C71 C72A C73A C74A -64(4) . . . . ?
C75 C72 C73 C74 175.2(17) . . . . ?
C75A C72A C73A C74A 134(4) . . . . ?
O31 C76 C77 C78 -160.4(15) . . . . ?
O31 C76 C77 C80 86.5(16) . . . . ?
O31 C76 C77A C78A 106(3) . . . . ?
O31 C76 C77A C80A -23(3) . . . . ?
O32 C76 C77 C78 26(2) . . . . ?
O32 C76 C77 C80 -86.8(16) . . . . ?
O32 C76 C77A C78A -77(3) . . . . ?
O32 C76 C77A C80A 154(2) . . . . ?
C76 C77 C78 C79 52(3) . . . . ?
C76 C77A C78A C79A 13(5) . . . . ?
C80 C77 C78 C79 166(3) . . . . ?
C80A C77A C78A C79A 134(4) . . . . ?
N1 C84 C85 C86 -124(5) . . . . ?
C81 C82 C83 N1 -170(4) . . . . ?
C83 N1 C84 C85 -178(5) . . . . ?
C84 N1 C83 C82 -175(5) . . . . ?
C81A C82A C83A N1A -141(4) . . . . ?
C82A C83A N1A C84A -175(4) . . . . ?
C83A N1A C84A C85A -176(4) . . . . ?
N1A C84A C85A C86A 90(6) . . . . ?
C40A C37A C38A C39A -144(4) . . . . ?
