#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:58:11 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134709.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_7134709
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         'C96 H176 Cr7 F8 Ni O32, C6 H12 N'
_chemical_formula_sum            'C102 H188 Cr7 F8 N Ni O32'
_chemical_formula_weight         2515.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   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                90.1198(15)
_cell_angle_beta                 90.1205(15)
_cell_angle_gamma                106.2775(17)
_cell_formula_units_Z            4
_cell_length_a                   19.0912(4)
_cell_length_b                   22.0288(4)
_cell_length_c                   30.5452(5)
_cell_measurement_reflns_used    44090
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.4820
_cell_measurement_theta_min      1.5910
_cell_volume                     12331.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_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_temperature      100.00(10)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  3  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 120.00  169
  4  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 240.00  169
;
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156830000
_diffrn_orient_matrix_UB_12      0.0007155000
_diffrn_orient_matrix_UB_13      0.0202160000
_diffrn_orient_matrix_UB_21      0.0334765000
_diffrn_orient_matrix_UB_22      0.0040052000
_diffrn_orient_matrix_UB_23      0.0098690000
_diffrn_orient_matrix_UB_31      0.0068190000
_diffrn_orient_matrix_UB_32      0.0323237000
_diffrn_orient_matrix_UB_33      -0.0016068000
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            164196
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         1.592
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3097
_refine_ls_number_reflns         49932
_refine_ls_number_restraints     17521
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1497P)²+156.0397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3853
_refine_ls_wR_factor_ref         0.4002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33139
_reflns_number_total             49932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01911g2.cif
_cod_data_source_block           m_gt-253-17_2_c1_
_cod_depositor_comments
'Adding full bibliography for 7134703--7134709.cif.'
_cod_database_code               7134709
_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   0.890
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Shared sites
{Cr1A, Ni1A}
{Cr2A, Ni2A}
{Cr3A, Ni3A}
{Cr4A, Ni4A}
{Cr5A, Ni5A}
{Cr6A, Ni6A}
{Cr7A, Ni7A}
{Cr8A, Ni8A}
{Cr1B, Ni1B}
{Cr2B, Ni2B}
{Cr3B, Ni3B}
{Cr4B, Ni4B}
{Cr5B, Ni5B}
{Cr6B, Ni6B}
{Cr7B, Ni7B}
{Cr8B, Ni8B}
2. Restrained distances
 C7A-C8A \\sim C7A-C8E
 with sigma of 0.02
 C26A-C25A \\sim C26E-C25A
 with sigma of 0.02
 C35E-C32A \\sim C35A-C32A \\sim C33E-C32A \\sim C33A-C32A
 with sigma of 0.02
 C81A-C80A \\sim C81E-C80A \\sim C83E-C80A \\sim C83A-C80A
 with sigma of 0.02
 C20B-C19B \\sim C20C-C19B
 with sigma of 0.02
 C74C-C73B \\sim C74B-C73B
 with sigma of 0.02
 C92B-C91B \\sim C92C-C91B
 with sigma of 0.02
 C2C-C1C \\sim C1-C2
 with sigma of 0.02
 C3C-C2 \\sim C3C-C1C \\sim C6E-C4E \\sim C6D-C4D
 with sigma of 0.02
 C3C-C2C \\sim C3C-C1
 with sigma of 0.02
 N1D-C4D \\sim N1E-C4E
 with sigma of 0.02
 N1D-C3D \\sim N1E-C3D
 with sigma of 0.02
 C2D-C1D \\sim C2E-C1E
 with sigma of 0.02
 C3D-C2D \\sim C3D-C2E
 with sigma of 0.02
 C5E-C4E \\sim C5D-C4D
 with sigma of 0.02
 C6D-C5D \\sim C6E-C5E
 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(Cr1A) = Uanis(Ni1A)
Uanis(Cr2A) = Uanis(Ni2A)
Uanis(Cr3A) = Uanis(Ni3A)
Uanis(Cr4A) = Uanis(Ni4A)
Uanis(Cr5A) = Uanis(Ni5A)
Uanis(Cr6A) = Uanis(Ni6A)
Uanis(Cr7A) = Uanis(Ni7A)
Uanis(Cr8A) = Uanis(Ni8A)
Uanis(Cr1B) = Uanis(Ni1B)
Uanis(Cr2B) = Uanis(Ni2B)
Uanis(Cr3B) = Uanis(Ni3B)
Uanis(Cr4B) = Uanis(Ni4B)
Uanis(Cr5B) = Uanis(Ni5B)
Uanis(Cr6B) = Uanis(Ni6B)
Uanis(Cr7B) = Uanis(Ni7B)
Uanis(Cr8B) = Uanis(Ni8B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3A, O4A, C7A, C8A, C9A, C10A, C11A, C12A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7A, O8A, C19A, C20A, C21A, C22A, C23A, C24A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19A, O20A, C55A, C56A, C57A, C58A, C59A, C60A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5A, O6A, C13A, C14A, C15A, C16A, C17A, C18A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13A, O14A, C37A, C38A, C39A, C40A, C41A, C42A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9A, O10A, C25A, C26A, C27A, C28A, C29A, C30A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31A, O32A, C91A, C92A, C93A, C94A, C95A, C96A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11A, O12A, C31A, C32A, C33A, C34A, C35A, C36A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31B, O32B, C91B, C92B, C93B, C94B, C95B, C96B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15A, O16A, C43A, C44A, C45A, C46A, C47A, C48A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25A, O26A, C73A, C74A, C75A, C76A, C77A, C78A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17A, O18A, C49A, C50A, C51A, C52A, C53A, C54A}
{C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C33E, C34E, C35E, C36E}
{C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C81E, C82E, C83E, C84E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11B, O12B, C31B, C32B, C33B, C34B, C35B, C36B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23A, O24A, C67A, C68A, C69A, C70A, C71A, C72A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5B, O6B, C13B, C14B, C15B, C16B, C17B, C18B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27A, O28A, C79A, C80A, C81A, C82A, C83A, C84A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23B, O24B, C67B, C68B, C69B, C70B, C71B, C72B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29A, O30A, C85A, C86A, C87A, C88A, C89A, C90A}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27B, O28B, C79B, C80B, C81B, C82B, C83B, C84B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, O2B, C1B, C2B, C3B, C4B, C5B, C6B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17B, O18B, C49B, C50B, C51B, C52B, C53B, C54B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3B, O4B, C7B, C8B, C9B, C10B, C11B, C12B}
{C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C8E, C9E, C10E, C11E, C12E}
{C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C20C, C21C, C22C, C23C, C24C}
{C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C74C, C75C, C76C, C77C, C78C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9B, O10B, C25B, C26B, C27B, C28B, C29B, C30B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29B, O30B, C85B, C86B, C87B, C88B, C89B, C90B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13B, O14B, C37B, C38B, C39B, C40B, C41B, C42B}
{N1D, C1D, C2D, C3D, C4D, C5D, C6D} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1D, C1D, C2D, C3D, C4D, C5D, C6D}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15B, O16B, C43B, C44B, C45B, C46B, C47B, C48B}
{C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C26E, C27E, C28E, C29E, C30E}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19B, O20B, C55B, C56B, C57B, C58B, C59B, C60B}
{C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C92C, C93C, C94C, C95C, C96C}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21B, O22B, C61B, C62B, C63B, C64B, C65B, C66B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25B, O26B, C73B, C74B, C75B, C76B, C77B, C78B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7B, O8B, C19B, C20B, C21B, C22B, C23B, C24B}
{O1A, O2A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21A, O22A, C61A, C62A, C63A, C64A, C65A, C66A}
6. Others
 Sof(H32B)=Sof(C33E)=Sof(H33C)=Sof(H33D)=Sof(C34E)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35E)=Sof(H35C)=Sof(H35D)=Sof(C36E)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(1)
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
 Sof(C26E)=Sof(H26E)=Sof(C27E)=Sof(H27C)=Sof(H27D)=Sof(C28E)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C29E)=Sof(H29C)=Sof(H29D)=Sof(C30E)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(C8E)=Sof(H8E)=Sof(C9E)=Sof(H9EA)=Sof(H9EB)=Sof(C10E)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11E)=Sof(H11C)=Sof(H11D)=Sof(C12E)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=1-FVAR(3)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(3)
 Sof(C92C)=Sof(H92C)=Sof(C93C)=Sof(H93E)=Sof(H93F)=Sof(C94C)=Sof(H94G)=
 Sof(H94H)=Sof(H94I)=Sof(C95C)=Sof(H95E)=Sof(H95F)=Sof(C96C)=Sof(H96G)=
 Sof(H96H)=Sof(H96I)=1-FVAR(4)
 Sof(C92B)=Sof(H92B)=Sof(C93B)=Sof(H93C)=Sof(H93D)=Sof(C94B)=Sof(H94D)=
 Sof(H94E)=Sof(H94F)=Sof(C95B)=Sof(H95C)=Sof(H95D)=Sof(C96B)=Sof(H96D)=
 Sof(H96E)=Sof(H96F)=FVAR(4)
 Sof(C74C)=Sof(H74C)=Sof(C75C)=Sof(H75E)=Sof(H75F)=Sof(C76C)=Sof(H76G)=
 Sof(H76H)=Sof(H76I)=Sof(C77C)=Sof(H77E)=Sof(H77F)=Sof(C78C)=Sof(H78G)=
 Sof(H78H)=Sof(H78I)=1-FVAR(5)
 Sof(C74B)=Sof(H74B)=Sof(C75B)=Sof(H75C)=Sof(H75D)=Sof(C76B)=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=Sof(C77B)=Sof(H77C)=Sof(H77D)=Sof(C78B)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=FVAR(5)
 Sof(C20C)=Sof(H20C)=Sof(C21C)=Sof(H21E)=Sof(H21F)=Sof(C22C)=Sof(H22G)=
 Sof(H22H)=Sof(H22I)=Sof(C23C)=Sof(H23E)=Sof(H23F)=Sof(C24C)=Sof(H24G)=
 Sof(H24H)=Sof(H24I)=1-FVAR(6)
 Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=FVAR(6)
 Sof(H3CC)=Sof(H3CD)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2F)=Sof(H2G)=1-FVAR(7)
 Sof(C1C)=Sof(H1CC)=Sof(H1CD)=Sof(C2C)=Sof(H2C)=Sof(H3CA)=Sof(H3CB)=FVAR(7)
 Sof(H3DC)=Sof(H3DD)=Sof(C5E)=Sof(H5E)=Sof(C6E)=Sof(H6EA)=Sof(H6EB)=Sof(C4E)=
 Sof(H4EA)=Sof(H4EB)=Sof(N1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2E)=Sof(H2E)=Sof(C1E)=
 Sof(H1EC)=Sof(H1ED)=1-FVAR(8)
 Sof(N1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1D)=Sof(H1DC)=Sof(H1DD)=Sof(C2D)=Sof(H2D)=
 Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(C5D)=Sof(H5D)=Sof(C6D)=
 Sof(H6DA)=Sof(H6DB)=FVAR(8)
 Sof(H80B)=Sof(C81E)=Sof(H81C)=Sof(H81D)=Sof(C82E)=Sof(H82D)=Sof(H82E)=
 Sof(H82F)=Sof(C83E)=Sof(H83C)=Sof(H83D)=Sof(C84E)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=1-FVAR(9)
 Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(C84A)=Sof(H84A)=Sof(H84B)=
 Sof(H84C)=FVAR(9)
 Fixed Sof: Cr1A(0.875) Cr2A(0.875) Cr3A(0.875) Cr4A(0.875) Cr5A(0.875)
 Cr6A(0.875) Cr7A(0.875) Cr8A(0.875) Cr1B(0.875) Cr2B(0.875) Cr3B(0.875)
 Cr4B(0.875) Cr5B(0.875) Cr6B(0.875) Cr7B(0.875) Cr8B(0.875) Ni1A(0.125)
 Ni2A(0.125) Ni3A(0.125) Ni4A(0.125) Ni5A(0.125) Ni6A(0.125) Ni7A(0.125)
 Ni8A(0.125) Ni1B(0.125) Ni2B(0.125) Ni3B(0.125) Ni4B(0.125) Ni5B(0.125)
 Ni6B(0.125) Ni7B(0.125) Ni8B(0.125)
7.a Ternary CH refined with riding coordinates:
 C2A(H2A), C8A(H8A), C14A(H14A), C20A(H20A), C26A(H26A), C32A(H32A),
 C32A(H32B), C38A(H38A), C44A(H44A), C50A(H50A), C56A(H56A), C62A(H62A),
 C68A(H68A), C74A(H74A), C80A(H80A), C80A(H80B), C86A(H86A), C92A(H92A),
 C2B(H2B), C8B(H8B), C14B(H14B), C20B(H20B), C26B(H26B), C32B(H32C), C38B(H38B),
  C44B(H44B), C50B(H50B), C56B(H56B), C62B(H62B), C68B(H68B), C74B(H74B),
 C80B(H80C), C86B(H86B), C92B(H92B), C26E(H26E), C8E(H8E), C92C(H92C),
 C74C(H74C), C20C(H20C)
7.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C5A(H5AA,H5AB), C9A(H9AA,H9AB), C11A(H11A,H11B), C15A(H15A,
 H15B), C17A(H17A,H17B), C21A(H21A,H21B), C23A(H23A,H23B), C27A(H27A,H27B),
 C29A(H29A,H29B), C33A(H33A,H33B), C35A(H35A,H35B), C39A(H39A,H39B), C41A(H41A,
 H41B), C45A(H45A,H45B), C47A(H47A,H47B), C51A(H51A,H51B), C53A(H53A,H53B),
 C57A(H57A,H57B), C59A(H59A,H59B), C63A(H63A,H63B), C65A(H65A,H65B), C69A(H69A,
 H69B), C71A(H71A,H71B), C75A(H75A,H75B), C77A(H77A,H77B), C81A(H81A,H81B),
 C83A(H83A,H83B), C87A(H87A,H87B), C89A(H89A,H89B), C93A(H93A,H93B), C95A(H95A,
 H95B), C3B(H3BA,H3BB), C5B(H5BA,H5BB), C9B(H9BA,H9BB), C11B(H11E,H11F),
 C15B(H15C,H15D), C17B(H17C,H17D), C21B(H21C,H21D), C23B(H23C,H23D), C27B(H27E,
 H27F), C29B(H29E,H29F), C33B(H33E,H33F), C35B(H35E,H35F), C39B(H39C,H39D),
 C41B(H41C,H41D), C45B(H45C,H45D), C47B(H47C,H47D), C51B(H51C,H51D), C53B(H53C,
 H53D), C57B(H57C,H57D), C59B(H59C,H59D), C63B(H63C,H63D), C65B(H65C,H65D),
 C69B(H69C,H69D), C71B(H71C,H71D), C75B(H75C,H75D), C77B(H77C,H77D), C81B(H81E,
 H81F), C83B(H83E,H83F), C87B(H87C,H87D), C89B(H89C,H89D), C93B(H93C,H93D),
 C95B(H95C,H95D), N1C(H1CA,H1CB), C3C(H3CA,H3CB), C3C(H3CC,H3CD), C4C(H4CA,
 H4CB), N1D(H1DA,H1DB), C3D(H3DA,H3DB), C3D(H3DC,H3DD), C4D(H4DA,H4DB),
 C33E(H33C,H33D), C35E(H35C,H35D), C27E(H27C,H27D), C29E(H29C,H29D), C9E(H9EA,
 H9EB), C11E(H11C,H11D), C93C(H93E,H93F), C95C(H95E,H95F), C75C(H75E,H75F),
 C77C(H77E,H77F), C21C(H21E,H21F), C23C(H23E,H23F), C4E(H4EA,H4EB), N1E(H1EA,
 H1EB), C81E(H81C,H81D), C83E(H83C,H83D)
7.c Me refined with riding coordinates:
 C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC), C10A(H10A,H10B,H10C), C12A(H12A,
 H12B,H12C), C16A(H16A,H16B,H16C), C18A(H18A,H18B,H18C), C22A(H22A,H22B,H22C),
 C24A(H24A,H24B,H24C), C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C34A(H34A,
 H34B,H34C), C36A(H36A,H36B,H36C), C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C),
 C46A(H46A,H46B,H46C), C48A(H48A,H48B,H48C), C52A(H52A,H52B,H52C), C54A(H54A,
 H54B,H54C), C58A(H58A,H58B,H58C), C60A(H60A,H60B,H60C), C64A(H64A,H64B,H64C),
 C66A(H66A,H66B,H66C), C70A(H70A,H70B,H70C), C72A(H72A,H72B,H72C), C76A(H76A,
 H76B,H76C), C78A(H78A,H78B,H78C), C82A(H82A,H82B,H82C), C84A(H84A,H84B,H84C),
 C88A(H88A,H88B,H88C), C90A(H90A,H90B,H90C), C94A(H94A,H94B,H94C), C96A(H96A,
 H96B,H96C), C4B(H4BA,H4BB,H4BC), C6B(H6BA,H6BB,H6BC), C10B(H10G,H10H,H10I),
 C12B(H12G,H12H,H12I), C16B(H16D,H16E,H16F), C18B(H18D,H18E,H18F), C22B(H22D,
 H22E,H22F), C24B(H24D,H24E,H24F), C28B(H28G,H28H,H28I), C30B(H30G,H30H,H30I),
 C34B(H34G,H34H,H34I), C36B(H36G,H36H,H36I), C40B(H40D,H40E,H40F), C42B(H42D,
 H42E,H42F), C46B(H46D,H46E,H46F), C48B(H48D,H48E,H48F), C52B(H52D,H52E,H52F),
 C54B(H54D,H54E,H54F), C58B(H58D,H58E,H58F), C60B(H60D,H60E,H60F), C64B(H64D,
 H64E,H64F), C66B(H66D,H66E,H66F), C70B(H70D,H70E,H70F), C72B(H72D,H72E,H72F),
 C76B(H76D,H76E,H76F), C78B(H78D,H78E,H78F), C82B(H82G,H82H,H82I), C84B(H84G,
 H84H,H84I), C88B(H88D,H88E,H88F), C90B(H90D,H90E,H90F), C94B(H94D,H94E,H94F),
 C96B(H96D,H96E,H96F), C34E(H34D,H34E,H34F), C36E(H36D,H36E,H36F), C28E(H28D,
 H28E,H28F), C30E(H30D,H30E,H30F), C10E(H10D,H10E,H10F), C12E(H12D,H12E,H12F),
 C94C(H94G,H94H,H94I), C96C(H96G,H96H,H96I), C76C(H76G,H76H,H76I), C78C(H78G,
 H78H,H78I), C22C(H22G,H22H,H22I), C24C(H24G,H24H,H24I), C82E(H82D,H82E,H82F),
 C84E(H84D,H84E,H84F)
7.d Aromatic/amide H refined with riding coordinates:
 C2C(H2C), C5C(H5C), C2D(H2D), C5D(H5D), C1(H1), C5E(H5E), C2E(H2E)
7.e X=CH2 refined with riding coordinates:
 C1C(H1CC,H1CD), C6C(H6CA,H6CB), C1D(H1DC,H1DD), C6D(H6DA,H6DB), C2(H2F,H2G),
 C6E(H6EA,H6EB), C1E(H1EC,H1ED)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.605
_oxdiff_exptl_absorpt_empirical_full_min 0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cr1A Cr 0.30129(9) 0.72491(9) -0.12835(5) 0.0542(4) Uani 0.875 1 d . U P . .
Cr2A Cr 0.42492(9) 0.68590(8) -0.06106(5) 0.0507(4) Uani 0.875 1 d . U P . .
Cr3A Cr 0.46597(9) 0.71134(8) 0.04720(5) 0.0475(4) Uani 0.875 1 d . U P . .
Cr4A Cr 0.37620(9) 0.73062(8) 0.14037(5) 0.0458(4) Uani 0.875 1 d . U P . .
Cr5A Cr 0.22288(10) 0.77830(9) 0.15272(5) 0.0533(4) Uani 0.875 1 d . U P . .
Cr6A Cr 0.08498(9) 0.78545(8) 0.08656(5) 0.0518(4) Uani 0.875 1 d . U P . .
Cr7A Cr 0.07135(9) 0.80833(8) -0.02097(5) 0.0498(4) Uani 0.875 1 d . U P . .
Cr8A Cr 0.14046(9) 0.75751(8) -0.11061(5) 0.0509(4) Uani 0.875 1 d . U P . .
Cr1B Cr 0.92893(9) 0.71145(9) 0.58927(6) 0.0567(4) Uani 0.875 1 d . U P . .
Cr2B Cr 0.94155(9) 0.68779(8) 0.48089(6) 0.0538(4) Uani 0.875 1 d . U P . .
Cr3B Cr 0.86800(9) 0.73650(9) 0.39184(5) 0.0546(4) Uani 0.875 1 d . U P . .
Cr4B Cr 0.70448(9) 0.76334(9) 0.37497(5) 0.0549(4) Uani 0.875 1 d . U P . .
Cr5B Cr 0.58358(8) 0.80652(8) 0.44088(5) 0.0498(4) Uani 0.875 1 d . U P . .
Cr6B Cr 0.54588(8) 0.78487(8) 0.54923(5) 0.0488(4) Uani 0.875 1 d . U P . .
Cr7B Cr 0.63881(8) 0.77144(7) 0.64245(5) 0.0442(3) Uani 0.875 1 d . U P . .
Cr8B Cr 0.79253(9) 0.72542(9) 0.65515(5) 0.0536(4) Uani 0.875 1 d . U P . .
Ni1A Ni 0.30129(9) 0.72491(9) -0.12835(5) 0.0542(4) Uani 0.125 1 d . U P . .
Ni2A Ni 0.42492(9) 0.68590(8) -0.06106(5) 0.0507(4) Uani 0.125 1 d . U P . .
Ni3A Ni 0.46597(9) 0.71134(8) 0.04720(5) 0.0475(4) Uani 0.125 1 d . U P . .
Ni4A Ni 0.37620(9) 0.73062(8) 0.14037(5) 0.0458(4) Uani 0.125 1 d . U P . .
Ni5A Ni 0.22288(10) 0.77830(9) 0.15272(5) 0.0533(4) Uani 0.125 1 d . U P . .
Ni6A Ni 0.08498(9) 0.78545(8) 0.08656(5) 0.0518(4) Uani 0.125 1 d . U P . .
Ni7A Ni 0.07135(9) 0.80833(8) -0.02097(5) 0.0498(4) Uani 0.125 1 d . U P . .
Ni8A Ni 0.14046(9) 0.75751(8) -0.11061(5) 0.0509(4) Uani 0.125 1 d . U P . .
Ni1B Ni 0.92893(9) 0.71145(9) 0.58927(6) 0.0567(4) Uani 0.125 1 d . U P . .
Ni2B Ni 0.94155(9) 0.68779(8) 0.48089(6) 0.0538(4) Uani 0.125 1 d . U P . .
Ni3B Ni 0.86800(9) 0.73650(9) 0.39184(5) 0.0546(4) Uani 0.125 1 d . U P . .
Ni4B Ni 0.70448(9) 0.76334(9) 0.37497(5) 0.0549(4) Uani 0.125 1 d . U P . .
Ni5B Ni 0.58358(8) 0.80652(8) 0.44088(5) 0.0498(4) Uani 0.125 1 d . U P . .
Ni6B Ni 0.54588(8) 0.78487(8) 0.54923(5) 0.0488(4) Uani 0.125 1 d . U P . .
Ni7B Ni 0.63881(8) 0.77144(7) 0.64245(5) 0.0442(3) Uani 0.125 1 d . U P . .
Ni8B Ni 0.79253(9) 0.72542(9) 0.65515(5) 0.0536(4) Uani 0.125 1 d . U P . .
F1A F 0.3572(3) 0.7342(3) -0.07523(17) 0.0492(12) Uani 1 1 d . U . . .
F2A F 0.3947(3) 0.6844(3) -0.00049(18) 0.0480(12) Uani 1 1 d . U . . .
F3A F 0.3973(3) 0.7456(3) 0.07739(16) 0.0434(11) Uani 1 1 d . U . . .
F4A F 0.2763(3) 0.7276(3) 0.12324(17) 0.0516(13) Uani 1 1 d . U . . .
F5A F 0.1863(3) 0.7955(3) 0.09596(18) 0.0532(13) Uani 1 1 d . U . . .
F6A F 0.0995(3) 0.7639(3) 0.02699(17) 0.0489(12) Uani 1 1 d . U . . .
F7A F 0.1524(3) 0.7960(3) -0.05381(18) 0.0515(13) Uani 1 1 d . U . . .
F8A F 0.2156(3) 0.7192(3) -0.09412(17) 0.0490(12) Uani 1 1 d . U . . .
F1B F 0.9122(3) 0.7324(3) 0.5290(2) 0.0586(14) Uani 1 1 d . U . . .
F2B F 0.8585(3) 0.6996(3) 0.44910(18) 0.0519(13) Uani 1 1 d . U . . .
F3B F 0.7916(3) 0.7733(3) 0.40852(18) 0.0497(12) Uani 1 1 d . U . . .
F4B F 0.6494(3) 0.7574(3) 0.42810(17) 0.0499(12) Uani 1 1 d . U . . .
F5B F 0.6138(3) 0.8109(3) 0.50099(16) 0.0456(12) Uani 1 1 d . U . . .
F6B F 0.6162(3) 0.7529(3) 0.57986(18) 0.0543(13) Uani 1 1 d . U . . .
F7B F 0.7380(3) 0.7743(3) 0.62514(17) 0.0509(13) Uani 1 1 d . U . . .
F8B F 0.8263(3) 0.7060(3) 0.59890(18) 0.0547(14) Uani 1 1 d . U . . .
O1A O 0.3883(4) 0.7322(4) -0.1636(2) 0.065(2) Uani 1 1 d D U . . .
O2A O 0.4575(4) 0.6891(4) -0.1215(2) 0.0633(19) Uani 1 1 d D U . . .
C1A C 0.4449(5) 0.7143(6) -0.1564(3) 0.064(3) Uani 1 1 d D U . . .
C2A C 0.5012(6) 0.7247(6) -0.1927(3) 0.077(3) Uani 1 1 d D U . . .
H2A H 0.547134 0.718496 -0.180140 0.093 Uiso 1 1 calc R U . . .
C3A C 0.4745(10) 0.6757(8) -0.2284(5) 0.138(7) Uani 1 1 d D U . . .
H3AA H 0.426323 0.678208 -0.238939 0.165 Uiso 1 1 calc R U . . .
H3AB H 0.508806 0.685922 -0.253407 0.165 Uiso 1 1 calc R U . . .
C4A C 0.4679(16) 0.6103(9) -0.2140(8) 0.208(13) Uani 1 1 d D U . . .
H4AA H 0.450538 0.581005 -0.238420 0.311 Uiso 1 1 calc R U . . .
H4AB H 0.515698 0.607121 -0.204212 0.311 Uiso 1 1 calc R U . . .
H4AC H 0.433151 0.599401 -0.189732 0.311 Uiso 1 1 calc R U . . .
C5A C 0.5177(8) 0.7923(6) -0.2089(5) 0.104(4) Uani 1 1 d D U . . .
H5AA H 0.552175 0.797749 -0.233738 0.125 Uiso 1 1 calc R U . . .
H5AB H 0.472009 0.799470 -0.220090 0.125 Uiso 1 1 calc R U . . .
C6A C 0.5493(10) 0.8409(8) -0.1753(7) 0.137(7) Uani 1 1 d D U . . .
H6AA H 0.558377 0.883055 -0.188284 0.206 Uiso 1 1 calc R U . . .
H6AB H 0.515087 0.836768 -0.150929 0.206 Uiso 1 1 calc R U . . .
H6AC H 0.595384 0.835044 -0.164599 0.206 Uiso 1 1 calc R U . . .
O3A O 0.2804(4) 0.6324(4) -0.1260(2) 0.0550(16) Uani 1 1 d D U . . .
O4A O 0.3459(4) 0.6090(4) -0.0715(2) 0.0610(18) Uani 1 1 d D U . . .
C7A C 0.2971(5) 0.5947(4) -0.1002(3) 0.059(2) Uani 1 1 d D U . . .
C8A C 0.2576(11) 0.5250(7) -0.1073(9) 0.079(6) Uani 0.436(18) 1 d D U P A 1
H8A H 0.265453 0.500449 -0.081113 0.094 Uiso 0.436(18) 1 calc R U P A 1
C9A C 0.1764(11) 0.5152(13) -0.1137(11) 0.081(7) Uani 0.436(18) 1 d D U P A 1
H9AA H 0.168719 0.528192 -0.143894 0.097 Uiso 0.436(18) 1 calc R U P A 1
H9AB H 0.152036 0.469298 -0.111514 0.097 Uiso 0.436(18) 1 calc R U P A 1
C10A C 0.139(3) 0.548(3) -0.083(2) 0.095(15) Uani 0.436(18) 1 d D U P A 1
H10A H 0.086788 0.537959 -0.091223 0.143 Uiso 0.436(18) 1 calc R U P A 1
H10B H 0.143711 0.535014 -0.053306 0.143 Uiso 0.436(18) 1 calc R U P A 1
H10C H 0.160470 0.594176 -0.085833 0.143 Uiso 0.436(18) 1 calc R U P A 1
C11A C 0.2931(17) 0.5040(18) -0.1470(11) 0.116(9) Uani 0.436(18) 1 d D U P A 1
H11A H 0.265204 0.460238 -0.154870 0.139 Uiso 0.436(18) 1 calc R U P A 1
H11B H 0.289827 0.531524 -0.172095 0.139 Uiso 0.436(18) 1 calc R U P A 1
C12A C 0.3702(17) 0.506(2) -0.1403(12) 0.107(11) Uani 0.436(18) 1 d D U P A 1
H12A H 0.389273 0.491943 -0.167100 0.161 Uiso 0.436(18) 1 calc R U P A 1
H12B H 0.398560 0.549338 -0.133347 0.161 Uiso 0.436(18) 1 calc R U P A 1
H12C H 0.373904 0.477960 -0.116100 0.161 Uiso 0.436(18) 1 calc R U P A 1
O5A O 0.4918(4) 0.6362(4) -0.0475(2) 0.0568(17) Uani 1 1 d D U . . .
O6A O 0.5380(4) 0.6781(4) 0.0172(2) 0.0544(16) Uani 1 1 d D U . . .
C13A C 0.5369(5) 0.6448(5) -0.0163(3) 0.057(2) Uani 1 1 d D U . . .
C14A C 0.5984(5) 0.6140(6) -0.0199(4) 0.076(3) Uani 1 1 d D U . . .
H14A H 0.583460 0.577051 -0.040327 0.091 Uiso 1 1 calc R U . . .
C15A C 0.6169(7) 0.5915(8) 0.0246(5) 0.099(5) Uani 1 1 d D U . . .
H15A H 0.659323 0.574406 0.021140 0.119 Uiso 1 1 calc R U . . .
H15B H 0.631730 0.628418 0.044473 0.119 Uiso 1 1 calc R U . . .
C16A C 0.5568(9) 0.5425(9) 0.0454(7) 0.127(7) Uani 1 1 d D U . . .
H16A H 0.573362 0.530826 0.073771 0.190 Uiso 1 1 calc R U . . .
H16B H 0.514883 0.559214 0.049853 0.190 Uiso 1 1 calc R U . . .
H16C H 0.542533 0.505091 0.026472 0.190 Uiso 1 1 calc R U . . .
C17A C 0.6650(6) 0.6623(7) -0.0384(4) 0.083(4) Uani 1 1 d D U . . .
H17A H 0.681008 0.697690 -0.017297 0.100 Uiso 1 1 calc R U . . .
H17B H 0.705159 0.642240 -0.041239 0.100 Uiso 1 1 calc R U . . .
C18A C 0.6529(8) 0.6884(9) -0.0815(4) 0.105(5) Uani 1 1 d D U . . .
H18A H 0.698023 0.718946 -0.091174 0.158 Uiso 1 1 calc R U . . .
H18B H 0.638348 0.653913 -0.102960 0.158 Uiso 1 1 calc R U . . .
H18C H 0.614158 0.709452 -0.078979 0.158 Uiso 1 1 calc R U . . .
O7A O 0.5029(4) 0.7655(3) -0.0527(2) 0.0519(15) Uani 1 1 d D U . . .
O8A O 0.5035(4) 0.7926(3) 0.0182(2) 0.0574(17) Uani 1 1 d D U . . .
C19A C 0.5231(5) 0.8037(4) -0.0212(3) 0.053(2) Uani 1 1 d D U . . .
C20A C 0.5728(5) 0.8690(4) -0.0311(3) 0.062(3) Uani 1 1 d D U . . .
H20A H 0.593765 0.868839 -0.061053 0.074 Uiso 1 1 calc R U . . .
C21A C 0.6349(6) 0.8858(6) 0.0023(4) 0.072(3) Uani 1 1 d D U . . .
H21A H 0.666375 0.928834 -0.004270 0.087 Uiso 1 1 calc R U . . .
H21B H 0.613754 0.887316 0.031731 0.087 Uiso 1 1 calc R U . . .
C22A C 0.6820(7) 0.8415(7) 0.0039(5) 0.085(4) Uani 1 1 d D U . . .
H22A H 0.720090 0.856135 0.026183 0.127 Uiso 1 1 calc R U . . .
H22B H 0.651928 0.798955 0.011367 0.127 Uiso 1 1 calc R U . . .
H22C H 0.704676 0.840573 -0.024721 0.127 Uiso 1 1 calc R U . . .
C23A C 0.5277(6) 0.9165(5) -0.0298(4) 0.074(3) Uani 1 1 d D U . . .
H23A H 0.503999 0.914104 -0.000811 0.089 Uiso 1 1 calc R U . . .
H23B H 0.560986 0.959708 -0.032999 0.089 Uiso 1 1 calc R U . . .
C24A C 0.4701(7) 0.9059(7) -0.0647(5) 0.089(4) Uani 1 1 d D U . . .
H24A H 0.443478 0.937780 -0.062000 0.133 Uiso 1 1 calc R U . . .
H24B H 0.493181 0.909267 -0.093585 0.133 Uiso 1 1 calc R U . . .
H24C H 0.436132 0.863613 -0.061361 0.133 Uiso 1 1 calc R U . . .
O9A O 0.5379(4) 0.7432(4) 0.0921(2) 0.0565(17) Uani 1 1 d D U . . .
O10A O 0.4790(4) 0.7339(4) 0.1551(2) 0.0561(16) Uani 1 1 d D U . . .
C25A C 0.5358(5) 0.7450(5) 0.1329(3) 0.054(2) Uani 1 1 d D U . . .
C26A C 0.6093(6) 0.7689(7) 0.1556(5) 0.065(4) Uani 0.685(14) 1 d D U P B 1
H26A H 0.602228 0.758405 0.187415 0.078 Uiso 0.685(14) 1 calc R U P B 1
C27A C 0.6621(8) 0.7351(7) 0.1374(6) 0.068(4) Uani 0.685(14) 1 d D U P B 1
H27A H 0.668571 0.743929 0.105719 0.082 Uiso 0.685(14) 1 calc R U P B 1
H27B H 0.710205 0.752193 0.151789 0.082 Uiso 0.685(14) 1 calc R U P B 1
C28A C 0.6371(15) 0.6648(8) 0.1441(10) 0.083(7) Uani 0.685(14) 1 d D U P B 1
H28A H 0.673174 0.645578 0.131800 0.124 Uiso 0.685(14) 1 calc R U P B 1
H28B H 0.631689 0.655642 0.175515 0.124 Uiso 0.685(14) 1 calc R U P B 1
H28C H 0.590032 0.647373 0.129420 0.124 Uiso 0.685(14) 1 calc R U P B 1
C29A C 0.6364(11) 0.8401(7) 0.1514(8) 0.093(6) Uani 0.685(14) 1 d D U P B 1
H29A H 0.648368 0.850603 0.120345 0.111 Uiso 0.685(14) 1 calc R U P B 1
H29B H 0.596051 0.858054 0.159446 0.111 Uiso 0.685(14) 1 calc R U P B 1
C30A C 0.7008(12) 0.8715(10) 0.1783(10) 0.116(10) Uani 0.685(14) 1 d D U P B 1
H30A H 0.713912 0.917262 0.173325 0.174 Uiso 0.685(14) 1 calc R U P B 1
H30B H 0.689369 0.862817 0.209343 0.174 Uiso 0.685(14) 1 calc R U P B 1
H30C H 0.741830 0.855346 0.170135 0.174 Uiso 0.685(14) 1 calc R U P B 1
O11A O 0.4298(4) 0.6297(3) 0.0761(2) 0.0521(16) Uani 1 1 d D U . . .
O12A O 0.3527(4) 0.6387(3) 0.1295(2) 0.0552(16) Uani 1 1 d D U . . .
C31A C 0.3853(5) 0.6081(4) 0.1066(3) 0.051(2) Uani 1 1 d D U . . .
C32A C 0.3702(6) 0.5379(4) 0.1158(3) 0.065(3) Uani 1 1 d D U . . .
H32A H 0.411186 0.523427 0.103254 0.078 Uiso 0.652(14) 1 calc R U P C 1
H32B H 0.363161 0.515216 0.086998 0.078 Uiso 0.348(14) 1 calc R U P C 2
C33A C 0.3000(9) 0.5039(9) 0.0911(6) 0.087(5) Uani 0.652(14) 1 d D U P C 1
H33A H 0.288203 0.458129 0.097477 0.105 Uiso 0.652(14) 1 calc R U P C 1
H33B H 0.259566 0.519300 0.102597 0.105 Uiso 0.652(14) 1 calc R U P C 1
C34A C 0.3036(12) 0.5128(11) 0.0428(6) 0.095(7) Uani 0.652(14) 1 d D U P C 1
H34A H 0.256830 0.489674 0.029617 0.143 Uiso 0.652(14) 1 calc R U P C 1
H34B H 0.313836 0.557884 0.035977 0.143 Uiso 0.652(14) 1 calc R U P C 1
H34C H 0.342525 0.496600 0.030848 0.143 Uiso 0.652(14) 1 calc R U P C 1
C35A C 0.3669(12) 0.5251(10) 0.1643(5) 0.092(6) Uani 0.652(14) 1 d D U P C 1
H35A H 0.322579 0.534032 0.176140 0.110 Uiso 0.652(14) 1 calc R U P C 1
H35B H 0.361578 0.479509 0.168816 0.110 Uiso 0.652(14) 1 calc R U P C 1
C36A C 0.4307(15) 0.562(2) 0.1901(9) 0.108(12) Uani 0.652(14) 1 d D U P C 1
H36A H 0.423431 0.550235 0.221060 0.161 Uiso 0.652(14) 1 calc R U P C 1
H36B H 0.474914 0.552455 0.179467 0.161 Uiso 0.652(14) 1 calc R U P C 1
H36C H 0.435814 0.607120 0.186810 0.161 Uiso 0.652(14) 1 calc R U P C 1
O13A O 0.3486(4) 0.7161(4) 0.2023(2) 0.0608(18) Uani 1 1 d D U . . .
O14A O 0.2559(5) 0.7593(4) 0.2098(2) 0.068(2) Uani 1 1 d D U . . .
C37A C 0.3009(6) 0.7313(6) 0.2243(3) 0.064(3) Uani 1 1 d D U . . .
C38A C 0.2935(8) 0.7145(6) 0.2728(3) 0.087(3) Uani 1 1 d D U . . .
H38A H 0.341548 0.711892 0.284447 0.105 Uiso 1 1 calc R U . . .
C39A C 0.2374(9) 0.6503(6) 0.2770(5) 0.107(5) Uani 1 1 d D U . . .
H39A H 0.230529 0.639828 0.308534 0.129 Uiso 1 1 calc R U . . .
H39B H 0.190201 0.653763 0.265462 0.129 Uiso 1 1 calc R U . . .
C40A C 0.2556(14) 0.5974(8) 0.2544(6) 0.149(9) Uani 1 1 d D U . . .
H40A H 0.216364 0.558375 0.259074 0.223 Uiso 1 1 calc R U . . .
H40B H 0.260972 0.606398 0.223019 0.223 Uiso 1 1 calc R U . . .
H40C H 0.301404 0.592427 0.266203 0.223 Uiso 1 1 calc R U . . .
C41A C 0.2671(8) 0.7625(7) 0.2998(4) 0.091(4) Uani 1 1 d D U . . .
H41A H 0.218531 0.763176 0.288841 0.109 Uiso 1 1 calc R U . . .
H41B H 0.261164 0.748024 0.330608 0.109 Uiso 1 1 calc R U . . .
C42A C 0.3156(11) 0.8271(7) 0.2990(5) 0.117(6) Uani 1 1 d D U . . .
H42A H 0.294754 0.854598 0.316988 0.176 Uiso 1 1 calc R U . . .
H42B H 0.363535 0.827437 0.310622 0.176 Uiso 1 1 calc R U . . .
H42C H 0.320818 0.842618 0.268775 0.176 Uiso 1 1 calc R U . . .
O15A O 0.4042(4) 0.8228(3) 0.1515(2) 0.0552(16) Uani 1 1 d D U . . .
O16A O 0.3036(4) 0.8549(4) 0.1458(3) 0.0621(18) Uani 1 1 d D U . . .
C43A C 0.3718(5) 0.8648(4) 0.1496(4) 0.059(2) Uani 1 1 d D U . . .
C44A C 0.4153(5) 0.9331(5) 0.1564(3) 0.069(3) Uani 1 1 d D U . . .
H44A H 0.396122 0.959811 0.135766 0.082 Uiso 1 1 calc R U . . .
C45A C 0.4957(6) 0.9421(6) 0.1461(4) 0.079(3) Uani 1 1 d D U . . .
H45A H 0.523072 0.986245 0.153163 0.095 Uiso 1 1 calc R U . . .
H45B H 0.514289 0.914020 0.165342 0.095 Uiso 1 1 calc R U . . .
C46A C 0.5110(7) 0.9289(6) 0.0998(4) 0.079(3) Uani 1 1 d D U . . .
H46A H 0.563593 0.935814 0.096056 0.119 Uiso 1 1 calc R U . . .
H46B H 0.485319 0.884910 0.092607 0.119 Uiso 1 1 calc R U . . .
H46C H 0.494120 0.957276 0.080404 0.119 Uiso 1 1 calc R U . . .
C47A C 0.4038(8) 0.9534(7) 0.2032(4) 0.089(4) Uani 1 1 d D U . . .
H47A H 0.416240 0.923286 0.223787 0.106 Uiso 1 1 calc R U . . .
H47B H 0.438437 0.995504 0.208716 0.106 Uiso 1 1 calc R U . . .
C48A C 0.3289(9) 0.9569(9) 0.2134(5) 0.111(6) Uani 1 1 d D U . . .
H48A H 0.327023 0.970241 0.243910 0.167 Uiso 1 1 calc R U . . .
H48B H 0.316358 0.987628 0.193958 0.167 Uiso 1 1 calc R U . . .
H48C H 0.294106 0.915230 0.209067 0.167 Uiso 1 1 calc R U . . .
O17A O 0.1694(4) 0.8305(4) 0.1829(2) 0.068(2) Uani 1 1 d D U . . .
O18A O 0.0640(4) 0.8084(4) 0.1462(2) 0.0654(19) Uani 1 1 d D U . . .
C49A C 0.1047(6) 0.8309(6) 0.1778(3) 0.066(3) Uani 1 1 d D U . . .
C50A C 0.0714(7) 0.8641(5) 0.2123(3) 0.076(3) Uani 1 1 d D U . . .
H50A H 0.017217 0.848104 0.209127 0.092 Uiso 1 1 calc R U . . .
C51A C 0.0903(9) 0.8461(7) 0.2573(4) 0.096(4) Uani 1 1 d D U . . .
H51A H 0.143979 0.860567 0.261134 0.116 Uiso 1 1 calc R U . . .
H51B H 0.068515 0.868436 0.279293 0.116 Uiso 1 1 calc R U . . .
C52A C 0.0647(11) 0.7771(8) 0.2659(6) 0.122(7) Uani 1 1 d D U . . .
H52A H 0.078731 0.768628 0.295680 0.184 Uiso 1 1 calc R U . . .
H52B H 0.011501 0.762565 0.262976 0.184 Uiso 1 1 calc R U . . .
H52C H 0.087036 0.754689 0.244801 0.184 Uiso 1 1 calc R U . . .
C53A C 0.0931(8) 0.9341(5) 0.2007(5) 0.088(4) Uani 1 1 d D U . . .
H53A H 0.146119 0.951665 0.206002 0.105 Uiso 1 1 calc R U . . .
H53B H 0.084465 0.938062 0.168983 0.105 Uiso 1 1 calc R U . . .
C54A C 0.0543(9) 0.9727(7) 0.2249(6) 0.103(5) Uani 1 1 d D U . . .
H54A H 0.071748 1.016784 0.215317 0.155 Uiso 1 1 calc R U . . .
H54B H 0.001784 0.956693 0.219268 0.155 Uiso 1 1 calc R U . . .
H54C H 0.063583 0.970328 0.256374 0.155 Uiso 1 1 calc R U . . .
O19A O 0.1380(4) 0.7024(4) 0.1596(2) 0.0635(18) Uani 1 1 d D U . . .
O20A O 0.0636(4) 0.6963(4) 0.1025(2) 0.0601(17) Uani 1 1 d D U . . .
C55A C 0.0846(6) 0.6734(5) 0.1368(3) 0.063(2) Uani 1 1 d D U . . .
C56A C 0.0346(6) 0.6105(5) 0.1509(4) 0.085(3) Uani 1 1 d D U . . .
H56A H 0.015903 0.585200 0.124016 0.102 Uiso 1 1 calc R U . . .
C57A C 0.0756(9) 0.5744(8) 0.1777(6) 0.117(6) Uani 1 1 d D U . . .
H57A H 0.099510 0.601177 0.202607 0.140 Uiso 1 1 calc R U . . .
H57B H 0.040265 0.536418 0.189984 0.140 Uiso 1 1 calc R U . . .
C58A C 0.1316(10) 0.5542(10) 0.1529(8) 0.144(8) Uani 1 1 d D U . . .
H58A H 0.155969 0.531047 0.172328 0.216 Uiso 1 1 calc R U . . .
H58B H 0.108383 0.526632 0.128632 0.216 Uiso 1 1 calc R U . . .
H58C H 0.167706 0.591475 0.141272 0.216 Uiso 1 1 calc R U . . .
C59A C -0.0311(8) 0.6205(8) 0.1758(5) 0.107(5) Uani 1 1 d D U . . .
H59A H -0.061461 0.578773 0.185888 0.128 Uiso 1 1 calc R U . . .
H59B H -0.012734 0.646340 0.202122 0.128 Uiso 1 1 calc R U . . .
C60A C -0.0779(9) 0.6510(10) 0.1513(7) 0.126(7) Uani 1 1 d D U . . .
H60A H -0.117901 0.655065 0.170073 0.190 Uiso 1 1 calc R U . . .
H60B H -0.049124 0.693096 0.141835 0.190 Uiso 1 1 calc R U . . .
H60C H -0.098000 0.625322 0.125551 0.190 Uiso 1 1 calc R U . . .
O21A O -0.0178(4) 0.7761(4) 0.0738(2) 0.0607(18) Uani 1 1 d D U . . .
O22A O -0.0146(4) 0.8227(4) 0.0088(2) 0.0560(16) Uani 1 1 d D U . . .
C61A C -0.0456(5) 0.8017(5) 0.0443(3) 0.057(2) Uani 1 1 d D U . . .
C62A C -0.1223(5) 0.8070(5) 0.0517(3) 0.066(3) Uani 1 1 d D U . . .
H62A H -0.127874 0.842671 0.033128 0.079 Uiso 1 1 calc R U . . .
C63A C -0.1769(6) 0.7474(6) 0.0351(5) 0.091(4) Uani 1 1 d D U . . .
H63A H -0.226019 0.754214 0.035409 0.110 Uiso 1 1 calc R U . . .
H63B H -0.165086 0.740668 0.004224 0.110 Uiso 1 1 calc R U . . .
C64A C -0.1802(8) 0.6892(7) 0.0598(7) 0.110(6) Uani 1 1 d D U . . .
H64A H -0.216862 0.653468 0.046591 0.165 Uiso 1 1 calc R U . . .
H64B H -0.132362 0.680879 0.058999 0.165 Uiso 1 1 calc R U . . .
H64C H -0.193455 0.694462 0.090265 0.165 Uiso 1 1 calc R U . . .
C65A C -0.1344(7) 0.8237(7) 0.0987(4) 0.086(4) Uani 1 1 d D U . . .
H65A H -0.185485 0.825225 0.101650 0.103 Uiso 1 1 calc R U . . .
H65B H -0.128188 0.789343 0.117820 0.103 Uiso 1 1 calc R U . . .
C66A C -0.0854(8) 0.8844(7) 0.1146(5) 0.098(5) Uani 1 1 d D U . . .
H66A H -0.097205 0.891169 0.145094 0.147 Uiso 1 1 calc R U . . .
H66B H -0.034628 0.883093 0.112705 0.147 Uiso 1 1 calc R U . . .
H66C H -0.092057 0.919057 0.096498 0.147 Uiso 1 1 calc R U . . .
O23A O 0.1095(4) 0.8765(3) 0.0733(2) 0.0520(15) Uani 1 1 d D U . . .
O24A O 0.1356(4) 0.8874(3) 0.0017(2) 0.0551(16) Uani 1 1 d D U . . .
C67A C 0.1359(6) 0.9085(4) 0.0402(3) 0.060(2) Uani 1 1 d D U . . .
C68A C 0.1760(7) 0.9772(5) 0.0484(4) 0.088(4) Uani 1 1 d D U . . .
H68A H 0.216859 0.989407 0.026826 0.106 Uiso 1 1 calc R U . . .
C69A C 0.2101(10) 0.9878(7) 0.0944(4) 0.129(6) Uani 1 1 d D U . . .
H69A H 0.170112 0.984080 0.115720 0.154 Uiso 1 1 calc R U . . .
H69B H 0.231981 0.952935 0.100462 0.154 Uiso 1 1 calc R U . . .
C70A C 0.2655(13) 1.0472(9) 0.1030(6) 0.162(11) Uani 1 1 d D U . . .
H70A H 0.282446 1.047798 0.133390 0.244 Uiso 1 1 calc R U . . .
H70B H 0.306695 1.051312 0.083124 0.244 Uiso 1 1 calc R U . . .
H70C H 0.244549 1.082596 0.098451 0.244 Uiso 1 1 calc R U . . .
C71A C 0.1237(12) 1.0162(8) 0.0382(7) 0.152(7) Uani 1 1 d D U . . .
H71A H 0.080394 1.001365 0.057241 0.182 Uiso 1 1 calc R U . . .
H71B H 0.147862 1.060756 0.046164 0.182 Uiso 1 1 calc R U . . .
C72A C 0.0982(14) 1.0147(11) -0.0075(8) 0.175(10) Uani 1 1 d D U . . .
H72A H 0.065023 1.041287 -0.010275 0.262 Uiso 1 1 calc R U . . .
H72B H 0.140218 1.030698 -0.026824 0.262 Uiso 1 1 calc R U . . .
H72C H 0.072527 0.971111 -0.015711 0.262 Uiso 1 1 calc R U . . .
O25A O 0.0453(4) 0.8535(4) -0.0707(2) 0.0598(18) Uani 1 1 d D U . . .
O26A O 0.0643(4) 0.7960(3) -0.1283(2) 0.0551(17) Uani 1 1 d D U . . .
C73A C 0.0383(6) 0.8368(5) -0.1104(3) 0.063(3) Uani 1 1 d D U . . .
C74A C -0.0049(7) 0.8704(7) -0.1386(4) 0.092(4) Uani 1 1 d D U . . .
H74A H -0.025587 0.842847 -0.164265 0.111 Uiso 1 1 calc R U . . .
C75A C -0.0669(8) 0.8820(9) -0.1125(6) 0.125(6) Uani 1 1 d D U . . .
H75A H -0.046180 0.910092 -0.087524 0.150 Uiso 1 1 calc R U . . .
H75B H -0.093599 0.904724 -0.131242 0.150 Uiso 1 1 calc R U . . .
C76A C -0.1201(8) 0.8237(9) -0.0952(6) 0.118(6) Uani 1 1 d D U . . .
H76A H -0.158348 0.835505 -0.078711 0.178 Uiso 1 1 calc R U . . .
H76B H -0.142184 0.796038 -0.119634 0.178 Uiso 1 1 calc R U . . .
H76C H -0.094671 0.801417 -0.075830 0.178 Uiso 1 1 calc R U . . .
C77A C 0.0485(10) 0.9313(8) -0.1554(6) 0.139(7) Uani 1 1 d D U . . .
H77A H 0.020308 0.960646 -0.164531 0.167 Uiso 1 1 calc R U . . .
H77B H 0.080628 0.951586 -0.130846 0.167 Uiso 1 1 calc R U . . .
C78A C 0.0944(12) 0.9232(10) -0.1920(6) 0.140(7) Uani 1 1 d D U . . .
H78A H 0.126678 0.964524 -0.200502 0.210 Uiso 1 1 calc R U . . .
H78B H 0.123889 0.895366 -0.183200 0.210 Uiso 1 1 calc R U . . .
H78C H 0.063430 0.904447 -0.216962 0.210 Uiso 1 1 calc R U . . .
O27A O 0.0060(4) 0.7270(3) -0.0414(2) 0.0543(16) Uani 1 1 d D U . . .
O28A O 0.0674(4) 0.6831(3) -0.0880(2) 0.0541(16) Uani 1 1 d D U . . .
C79A C 0.0143(5) 0.6813(4) -0.0637(3) 0.052(2) Uani 1 1 d D U . . .
C80A C -0.0459(5) 0.6200(5) -0.0614(3) 0.067(3) Uani 1 1 d D U . . .
H80A H -0.032479 0.587406 -0.079871 0.081 Uiso 0.52(2) 1 calc R U P D 1
H80B H -0.020439 0.585988 -0.061910 0.081 Uiso 0.48(2) 1 calc R U P D 2
C81A C -0.1170(8) 0.6304(12) -0.0787(8) 0.075(6) Uani 0.52(2) 1 d D U P D 1
H81A H -0.158198 0.592929 -0.071946 0.090 Uiso 0.52(2) 1 calc R U P D 1
H81B H -0.126059 0.667406 -0.063705 0.090 Uiso 0.52(2) 1 calc R U P D 1
C82A C -0.114(2) 0.641(2) -0.1271(8) 0.133(15) Uani 0.52(2) 1 d D U P D 1
H82A H -0.160124 0.647961 -0.137129 0.199 Uiso 0.52(2) 1 calc R U P D 1
H82B H -0.073797 0.679019 -0.133871 0.199 Uiso 0.52(2) 1 calc R U P D 1
H82C H -0.105913 0.604596 -0.142106 0.199 Uiso 0.52(2) 1 calc R U P D 1
C83A C -0.0568(14) 0.5967(15) -0.0143(7) 0.095(8) Uani 0.52(2) 1 d D U P D 1
H83A H -0.079174 0.625499 0.001865 0.114 Uiso 0.52(2) 1 calc R U P D 1
H83B H -0.093032 0.554588 -0.014765 0.114 Uiso 0.52(2) 1 calc R U P D 1
C84A C 0.0058(17) 0.5912(14) 0.0110(10) 0.102(11) Uani 0.52(2) 1 d D U P D 1
H84A H -0.010102 0.575726 0.040432 0.153 Uiso 0.52(2) 1 calc R U P D 1
H84B H 0.027915 0.561382 -0.003535 0.153 Uiso 0.52(2) 1 calc R U P D 1
H84C H 0.041851 0.632691 0.013188 0.153 Uiso 0.52(2) 1 calc R U P D 1
O29A O 0.1312(4) 0.7184(4) -0.1679(2) 0.0584(18) Uani 1 1 d D U . . .
O30A O 0.2442(4) 0.7151(4) -0.1828(2) 0.066(2) Uani 1 1 d D U . . .
C85A C 0.1784(5) 0.7068(6) -0.1923(3) 0.062(3) Uani 1 1 d D U . . .
C86A C 0.1548(7) 0.6826(5) -0.2382(3) 0.077(3) Uani 1 1 d D U . . .
H86A H 0.102900 0.682941 -0.242167 0.093 Uiso 1 1 calc R U . . .
C87A C 0.1577(8) 0.6141(6) -0.2426(4) 0.093(4) Uani 1 1 d D U . . .
H87A H 0.147657 0.600586 -0.273510 0.112 Uiso 1 1 calc R U . . .
H87B H 0.207612 0.612249 -0.235453 0.112 Uiso 1 1 calc R U . . .
C88A C 0.1051(12) 0.5692(8) -0.2142(6) 0.133(7) Uani 1 1 d D U . . .
H88A H 0.109751 0.526429 -0.218623 0.200 Uiso 1 1 calc R U . . .
H88B H 0.115327 0.581538 -0.183449 0.200 Uiso 1 1 calc R U . . .
H88C H 0.055310 0.569863 -0.221545 0.200 Uiso 1 1 calc R U . . .
C89A C 0.2004(8) 0.7279(7) -0.2708(4) 0.093(4) Uani 1 1 d D U . . .
H89A H 0.252383 0.729946 -0.266146 0.112 Uiso 1 1 calc R U . . .
H89B H 0.186741 0.711283 -0.300670 0.112 Uiso 1 1 calc R U . . .
C90A C 0.1923(11) 0.7934(8) -0.2679(6) 0.126(6) Uani 1 1 d D U . . .
H90A H 0.223337 0.820223 -0.289897 0.189 Uiso 1 1 calc R U . . .
H90B H 0.141249 0.792061 -0.273186 0.189 Uiso 1 1 calc R U . . .
H90C H 0.206964 0.810745 -0.238623 0.189 Uiso 1 1 calc R U . . .
O31A O 0.2122(4) 0.8331(4) -0.1338(2) 0.0574(17) Uani 1 1 d D U . . .
O32A O 0.3224(4) 0.8165(4) -0.1303(2) 0.0604(18) Uani 1 1 d D U . . .
C91A C 0.2813(5) 0.8516(5) -0.1355(4) 0.061(2) Uani 1 1 d D U . . .
C92A C 0.3177(7) 0.9206(5) -0.1457(4) 0.080(3) Uani 1 1 d D U . . .
H92A H 0.368200 0.931480 -0.133233 0.096 Uiso 1 1 calc R U . . .
C93A C 0.3244(9) 0.9299(7) -0.1948(4) 0.098(4) Uani 1 1 d D U . . .
H93A H 0.274763 0.917992 -0.207711 0.118 Uiso 1 1 calc R U . . .
H93B H 0.346526 0.975435 -0.200741 0.118 Uiso 1 1 calc R U . . .
C94A C 0.3683(9) 0.8935(8) -0.2174(5) 0.100(5) Uani 1 1 d D U . . .
H94A H 0.369571 0.902453 -0.248883 0.151 Uiso 1 1 calc R U . . .
H94B H 0.418095 0.905740 -0.205688 0.151 Uiso 1 1 calc R U . . .
H94C H 0.346168 0.848166 -0.212674 0.151 Uiso 1 1 calc R U . . .
C95A C 0.2783(8) 0.9642(6) -0.1246(4) 0.087(4) Uani 1 1 d D U . . .
H95A H 0.303770 1.008163 -0.133181 0.104 Uiso 1 1 calc R U . . .
H95B H 0.228393 0.954040 -0.137097 0.104 Uiso 1 1 calc R U . . .
C96A C 0.2722(10) 0.9620(8) -0.0767(5) 0.107(5) Uani 1 1 d D U . . .
H96A H 0.245933 0.991871 -0.066897 0.160 Uiso 1 1 calc R U . . .
H96B H 0.245476 0.919118 -0.067626 0.160 Uiso 1 1 calc R U . . .
H96C H 0.321113 0.973428 -0.063697 0.160 Uiso 1 1 calc R U . . .
O1B O 1.0315(4) 0.7181(4) 0.5776(2) 0.067(2) Uani 1 1 d D U . . .
O2B O 1.0271(4) 0.6760(4) 0.5109(2) 0.0635(18) Uani 1 1 d D U . . .
C1B C 1.0588(5) 0.6952(6) 0.5465(3) 0.063(3) Uani 1 1 d D U . . .
C2B C 1.1371(5) 0.6929(5) 0.5518(4) 0.072(3) Uani 1 1 d D U . . .
H2B H 1.144270 0.659987 0.531044 0.086 Uiso 1 1 calc R U . . .
C3B C 1.1516(8) 0.6727(7) 0.5975(4) 0.085(4) Uani 1 1 d D U . . .
H3BA H 1.203672 0.673686 0.599871 0.102 Uiso 1 1 calc R U . . .
H3BB H 1.142431 0.703305 0.618900 0.102 Uiso 1 1 calc R U . . .
C4B C 1.1052(9) 0.6077(7) 0.6088(5) 0.104(5) Uani 1 1 d D U . . .
H4BA H 1.116753 0.597006 0.638536 0.157 Uiso 1 1 calc R U . . .
H4BB H 1.053573 0.606610 0.607094 0.157 Uiso 1 1 calc R U . . .
H4BC H 1.114833 0.576981 0.588059 0.157 Uiso 1 1 calc R U . . .
C5B C 1.1879(7) 0.7563(7) 0.5373(6) 0.106(5) Uani 1 1 d D U . . .
H5BA H 1.238258 0.752353 0.535864 0.127 Uiso 1 1 calc R U . . .
H5BB H 1.173841 0.765369 0.507308 0.127 Uiso 1 1 calc R U . . .
C6B C 1.1880(9) 0.8106(8) 0.5657(7) 0.131(7) Uani 1 1 d D U . . .
H6BA H 1.222004 0.849006 0.553903 0.196 Uiso 1 1 calc R U . . .
H6BB H 1.138799 0.815950 0.566673 0.196 Uiso 1 1 calc R U . . .
H6BC H 1.203360 0.802904 0.595293 0.196 Uiso 1 1 calc R U . . .
O3B O 0.8993(4) 0.6204(4) 0.5753(2) 0.0590(17) Uani 1 1 d D U . . .
O4B O 0.8794(4) 0.6074(4) 0.5036(2) 0.0605(18) Uani 1 1 d D U . . .
C7B C 0.8720(6) 0.5883(4) 0.5424(3) 0.058(2) Uani 1 1 d D U . . .
C8B C 0.8306(6) 0.5192(5) 0.5483(4) 0.077(3) Uani 1 1 d D U . . .
H8B H 0.786948 0.512633 0.528833 0.092 Uiso 1 1 calc R U . . .
C9B C 0.7994(9) 0.5068(7) 0.5937(4) 0.110(5) Uani 1 1 d D U . . .
H9BA H 0.839274 0.503471 0.613531 0.132 Uiso 1 1 calc R U . . .
H9BB H 0.784600 0.544456 0.603026 0.132 Uiso 1 1 calc R U . . .
C10B C 0.7368(9) 0.4507(9) 0.6009(6) 0.126(8) Uani 1 1 d D U . . .
H10G H 0.722518 0.448725 0.631800 0.190 Uiso 1 1 calc R U . . .
H10H H 0.695675 0.453589 0.582597 0.190 Uiso 1 1 calc R U . . .
H10I H 0.750622 0.412399 0.593154 0.190 Uiso 1 1 calc R U . . .
C11B C 0.8746(8) 0.4777(7) 0.5283(6) 0.117(5) Uani 1 1 d D U . . .
H11E H 0.846801 0.432781 0.532326 0.140 Uiso 1 1 calc R U . . .
H11F H 0.878983 0.485841 0.496473 0.140 Uiso 1 1 calc R U . . .
C12B C 0.9479(9) 0.4869(11) 0.5465(10) 0.173(11) Uani 1 1 d D U . . .
H12G H 0.971654 0.458498 0.531749 0.260 Uiso 1 1 calc R U . . .
H12H H 0.976683 0.530880 0.541972 0.260 Uiso 1 1 calc R U . . .
H12I H 0.944423 0.477690 0.577912 0.260 Uiso 1 1 calc R U . . .
O5B O 0.9658(4) 0.6425(4) 0.4308(2) 0.0640(19) Uani 1 1 d D U . . .
O6B O 0.9464(5) 0.6992(4) 0.3741(3) 0.068(2) Uani 1 1 d D U . . .
C13B C 0.9710(6) 0.6586(6) 0.3914(3) 0.065(3) Uani 1 1 d D U . . .
C14B C 1.0161(6) 0.6269(7) 0.3629(4) 0.099(4) Uani 1 1 d D U . . .
H14B H 1.014403 0.585772 0.377268 0.119 Uiso 1 1 calc R U . . .
C15B C 1.0947(7) 0.6660(11) 0.3639(6) 0.149(7) Uani 1 1 d D U . . .
H15C H 1.123483 0.643136 0.346863 0.179 Uiso 1 1 calc R U . . .
H15D H 1.098037 0.706099 0.348332 0.179 Uiso 1 1 calc R U . . .
C16B C 1.1300(8) 0.6819(10) 0.4072(5) 0.127(6) Uani 1 1 d D U . . .
H16D H 1.180670 0.707235 0.403188 0.191 Uiso 1 1 calc R U . . .
H16E H 1.103591 0.706055 0.424212 0.191 Uiso 1 1 calc R U . . .
H16F H 1.129146 0.642823 0.422736 0.191 Uiso 1 1 calc R U . . .
C17B C 0.9852(9) 0.6109(10) 0.3174(5) 0.141(7) Uani 1 1 d D U . . .
H17C H 0.987244 0.651069 0.302187 0.169 Uiso 1 1 calc R U . . .
H17D H 1.017606 0.590633 0.301271 0.169 Uiso 1 1 calc R U . . .
C18B C 0.9101(9) 0.5695(9) 0.3139(6) 0.125(6) Uani 1 1 d D U . . .
H18D H 0.896394 0.562693 0.282968 0.187 Uiso 1 1 calc R U . . .
H18E H 0.907215 0.528808 0.327757 0.187 Uiso 1 1 calc R U . . .
H18F H 0.876737 0.589473 0.328678 0.187 Uiso 1 1 calc R U . . .
O7B O 1.0050(4) 0.7692(4) 0.4594(2) 0.0606(18) Uani 1 1 d D U . . .
O8B O 0.9400(4) 0.8118(4) 0.4139(3) 0.0624(18) Uani 1 1 d D U . . .
C19B C 0.9949(5) 0.8149(5) 0.4385(4) 0.063(2) Uani 1 1 d D U . . .
C20B C 1.0530(9) 0.8776(8) 0.4431(6) 0.079(5) Uani 0.62(3) 1 d D U P E 1
H20B H 1.035228 0.910105 0.427136 0.095 Uiso 0.62(3) 1 calc R U P E 1
C21B C 1.0666(14) 0.8992(16) 0.4902(8) 0.112(8) Uani 0.62(3) 1 d D U P E 1
H21C H 1.089299 0.869764 0.505403 0.135 Uiso 0.62(3) 1 calc R U P E 1
H21D H 1.102830 0.941360 0.490350 0.135 Uiso 0.62(3) 1 calc R U P E 1
C22B C 1.0033(19) 0.9036(17) 0.5161(10) 0.127(13) Uani 0.62(3) 1 d D U P E 1
H22D H 1.019238 0.917931 0.545777 0.190 Uiso 0.62(3) 1 calc R U P E 1
H22E H 0.981090 0.933784 0.502243 0.190 Uiso 0.62(3) 1 calc R U P E 1
H22F H 0.967504 0.861902 0.517355 0.190 Uiso 0.62(3) 1 calc R U P E 1
C23B C 1.1225(10) 0.8738(13) 0.4211(8) 0.093(7) Uani 0.62(3) 1 d D U P E 1
H23C H 1.157072 0.916764 0.421278 0.112 Uiso 0.62(3) 1 calc R U P E 1
H23D H 1.144319 0.846731 0.439340 0.112 Uiso 0.62(3) 1 calc R U P E 1
C24B C 1.1179(17) 0.8500(15) 0.3764(8) 0.116(12) Uani 0.62(3) 1 d D U P E 1
H24D H 1.166676 0.850121 0.366337 0.174 Uiso 0.62(3) 1 calc R U P E 1
H24E H 1.085591 0.806728 0.375457 0.174 Uiso 0.62(3) 1 calc R U P E 1
H24F H 1.098404 0.877089 0.357310 0.174 Uiso 0.62(3) 1 calc R U P E 1
O9B O 0.8753(4) 0.7775(4) 0.3348(2) 0.0654(19) Uani 1 1 d D U . . .
O10B O 0.7566(4) 0.7711(4) 0.3202(2) 0.0647(19) Uani 1 1 d D U . . .
C25B C 0.8236(5) 0.7796(6) 0.3098(3) 0.069(3) Uani 1 1 d D U . . .
C26B C 0.8444(8) 0.8004(7) 0.2633(3) 0.099(4) Uani 1 1 d D U . . .
H26B H 0.898591 0.809033 0.261442 0.119 Uiso 1 1 calc R U . . .
C27B C 0.8123(11) 0.7462(9) 0.2328(5) 0.148(7) Uani 1 1 d D U . . .
H27E H 0.758591 0.738041 0.232574 0.178 Uiso 1 1 calc R U . . .
H27F H 0.829922 0.758942 0.202792 0.178 Uiso 1 1 calc R U . . .
C28B C 0.8295(16) 0.6865(10) 0.2435(8) 0.200(12) Uani 1 1 d D U . . .
H28G H 0.806384 0.654001 0.221911 0.300 Uiso 1 1 calc R U . . .
H28H H 0.882461 0.693417 0.242897 0.300 Uiso 1 1 calc R U . . .
H28I H 0.810968 0.672467 0.272747 0.300 Uiso 1 1 calc R U . . .
C29B C 0.8278(14) 0.8616(9) 0.2535(6) 0.172(8) Uani 1 1 d D U . . .
H29E H 0.842142 0.873160 0.222827 0.206 Uiso 1 1 calc R U . . .
H29F H 0.774268 0.854237 0.255319 0.206 Uiso 1 1 calc R U . . .
C30B C 0.8625(16) 0.9157(9) 0.2814(8) 0.213(13) Uani 1 1 d D U . . .
H30G H 0.847551 0.952661 0.271822 0.319 Uiso 1 1 calc R U . . .
H30H H 0.847490 0.905842 0.311821 0.319 Uiso 1 1 calc R U . . .
H30I H 0.915616 0.924835 0.279209 0.319 Uiso 1 1 calc R U . . .
O11B O 0.7986(4) 0.6592(4) 0.3688(2) 0.0638(19) Uani 1 1 d D U . . .
O12B O 0.6872(4) 0.6716(4) 0.3755(2) 0.0597(17) Uani 1 1 d D U . . .
C31B C 0.7305(5) 0.6388(5) 0.3682(3) 0.062(2) Uani 1 1 d D U . . .
C32B C 0.6945(8) 0.5706(5) 0.3574(4) 0.087(4) Uani 1 1 d D U . . .
H32C H 0.645095 0.565850 0.370252 0.104 Uiso 1 1 calc R U . . .
C33B C 0.6744(13) 0.5585(8) 0.3110(5) 0.134(7) Uani 1 1 d D U . . .
H33E H 0.720206 0.560676 0.295041 0.160 Uiso 1 1 calc R U . . .
H33F H 0.644026 0.514061 0.308980 0.160 Uiso 1 1 calc R U . . .
C34B C 0.6365(10) 0.5963(8) 0.2859(5) 0.101(5) Uani 1 1 d D U . . .
H34G H 0.628630 0.580111 0.255810 0.152 Uiso 1 1 calc R U . . .
H34H H 0.589290 0.593480 0.299533 0.152 Uiso 1 1 calc R U . . .
H34I H 0.666116 0.640491 0.285476 0.152 Uiso 1 1 calc R U . . .
C35B C 0.7185(12) 0.5258(7) 0.3843(6) 0.131(7) Uani 1 1 d D U . . .
H35E H 0.675910 0.487816 0.385094 0.157 Uiso 1 1 calc R U . . .
H35F H 0.755491 0.513795 0.366175 0.157 Uiso 1 1 calc R U . . .
C36B C 0.7475(15) 0.5307(9) 0.4275(6) 0.168(11) Uani 1 1 d D U . . .
H36G H 0.757893 0.491017 0.435443 0.252 Uiso 1 1 calc R U . . .
H36H H 0.792668 0.565447 0.428870 0.252 Uiso 1 1 calc R U . . .
H36I H 0.711917 0.539085 0.448067 0.252 Uiso 1 1 calc R U . . .
O13B O 0.6158(4) 0.7521(4) 0.3408(2) 0.068(2) Uani 1 1 d D U . . .
O14B O 0.5481(4) 0.8017(4) 0.3800(2) 0.0554(17) Uani 1 1 d D U . . .
C37B C 0.5610(5) 0.7721(6) 0.3467(3) 0.064(3) Uani 1 1 d D U . . .
C38B C 0.5055(6) 0.7585(6) 0.3098(3) 0.079(3) Uani 1 1 d D U . . .
H38B H 0.462354 0.772701 0.319031 0.095 Uiso 1 1 calc R U . . .
C39B C 0.4798(8) 0.6869(6) 0.3002(5) 0.103(4) Uani 1 1 d D U . . .
H39C H 0.446443 0.679384 0.274610 0.124 Uiso 1 1 calc R U . . .
H39D H 0.522659 0.672282 0.292260 0.124 Uiso 1 1 calc R U . . .
C40B C 0.4417(10) 0.6488(8) 0.3377(6) 0.120(6) Uani 1 1 d D U . . .
H40D H 0.426775 0.603891 0.329576 0.180 Uiso 1 1 calc R U . . .
H40E H 0.474691 0.655078 0.362959 0.180 Uiso 1 1 calc R U . . .
H40F H 0.398414 0.662186 0.345295 0.180 Uiso 1 1 calc R U . . .
C41B C 0.5379(11) 0.7947(9) 0.2694(4) 0.152(8) Uani 1 1 d D U . . .
H41C H 0.579752 0.779728 0.259812 0.182 Uiso 1 1 calc R U . . .
H41D H 0.500923 0.784660 0.245724 0.182 Uiso 1 1 calc R U . . .
C42B C 0.5631(17) 0.8640(9) 0.2750(6) 0.208(14) Uani 1 1 d D U . . .
H42D H 0.583299 0.883665 0.247346 0.311 Uiso 1 1 calc R U . . .
H42E H 0.521873 0.879618 0.283664 0.311 Uiso 1 1 calc R U . . .
H42F H 0.600858 0.874675 0.297780 0.311 Uiso 1 1 calc R U . . .
O15B O 0.7240(4) 0.8550(4) 0.3735(2) 0.0563(16) Uani 1 1 d D U . . .
O16B O 0.6610(4) 0.8842(3) 0.4286(2) 0.0540(16) Uani 1 1 d D U . . .
C43B C 0.7068(5) 0.8953(4) 0.3976(3) 0.054(2) Uani 1 1 d D U . . .
C44B C 0.7499(5) 0.9631(5) 0.3911(4) 0.073(3) Uani 1 1 d D U . . .
H44B H 0.772660 0.965323 0.361491 0.087 Uiso 1 1 calc R U . . .
C45B C 0.8116(7) 0.9837(7) 0.4231(6) 0.104(5) Uani 1 1 d D U . . .
H45C H 0.834640 1.029605 0.419254 0.125 Uiso 1 1 calc R U . . .
H45D H 0.791322 0.977431 0.453116 0.125 Uiso 1 1 calc R U . . .
C46B C 0.8688(8) 0.9503(7) 0.4192(7) 0.116(6) Uani 1 1 d D U . . .
H46D H 0.906783 0.966674 0.441276 0.174 Uiso 1 1 calc R U . . .
H46E H 0.847003 0.904897 0.423863 0.174 Uiso 1 1 calc R U . . .
H46F H 0.890411 0.957180 0.389931 0.174 Uiso 1 1 calc R U . . .
C47B C 0.7009(8) 1.0057(6) 0.3896(5) 0.093(4) Uani 1 1 d D U . . .
H47C H 0.678148 1.005422 0.418760 0.112 Uiso 1 1 calc R U . . .
H47D H 0.731058 1.049389 0.383902 0.112 Uiso 1 1 calc R U . . .
C48B C 0.6422(10) 0.9881(9) 0.3561(6) 0.118(6) Uani 1 1 d D U . . .
H48D H 0.612777 1.018022 0.357196 0.177 Uiso 1 1 calc R U . . .
H48E H 0.664104 0.989328 0.326964 0.177 Uiso 1 1 calc R U . . .
H48F H 0.611104 0.945287 0.361881 0.177 Uiso 1 1 calc R U . . .
O17B O 0.5173(4) 0.8569(4) 0.4539(2) 0.0575(17) Uani 1 1 d D U . . .
O18B O 0.4720(4) 0.8156(4) 0.5185(2) 0.0558(17) Uani 1 1 d D U . . .
C49B C 0.4712(5) 0.8483(5) 0.4846(3) 0.055(2) Uani 1 1 d D U . . .
C50B C 0.4083(5) 0.8770(6) 0.4801(3) 0.068(3) Uani 1 1 d D U . . .
H50B H 0.424011 0.914566 0.460336 0.082 Uiso 1 1 calc R U . . .
C51B C 0.3443(6) 0.8290(7) 0.4586(4) 0.080(3) Uani 1 1 d D U . . .
H51C H 0.328140 0.791873 0.478143 0.096 Uiso 1 1 calc R U . . .
H51D H 0.303302 0.847982 0.455701 0.096 Uiso 1 1 calc R U . . .
C52B C 0.3606(9) 0.8068(10) 0.4146(4) 0.123(7) Uani 1 1 d D U . . .
H52D H 0.316956 0.776129 0.403001 0.184 Uiso 1 1 calc R U . . .
H52E H 0.375408 0.843014 0.394728 0.184 Uiso 1 1 calc R U . . .
H52F H 0.400284 0.786819 0.417204 0.184 Uiso 1 1 calc R U . . .
C53B C 0.3886(6) 0.8993(7) 0.5241(4) 0.080(3) Uani 1 1 d D U . . .
H53C H 0.344476 0.913985 0.520293 0.096 Uiso 1 1 calc R U . . .
H53D H 0.375807 0.862668 0.544162 0.096 Uiso 1 1 calc R U . . .
C54B C 0.4456(8) 0.9503(7) 0.5450(5) 0.098(5) Uani 1 1 d D U . . .
H54D H 0.427751 0.961340 0.573085 0.147 Uiso 1 1 calc R U . . .
H54E H 0.489212 0.936038 0.549817 0.147 Uiso 1 1 calc R U . . .
H54F H 0.457801 0.987487 0.525887 0.147 Uiso 1 1 calc R U . . .
O19B O 0.5048(3) 0.7279(3) 0.4504(2) 0.0513(15) Uani 1 1 d D U . . .
O20B O 0.5100(4) 0.7014(3) 0.5210(2) 0.0532(16) Uani 1 1 d D U . . .
C55B C 0.4868(5) 0.6910(4) 0.4823(3) 0.052(2) Uani 1 1 d D U . . .
C56B C 0.4349(5) 0.6259(4) 0.4736(3) 0.062(3) Uani 1 1 d D U . . .
H56B H 0.413197 0.625530 0.443718 0.075 Uiso 1 1 calc R U . . .
C57B C 0.4790(6) 0.5778(5) 0.4748(4) 0.073(3) Uani 1 1 d D U . . .
H57C H 0.502670 0.580057 0.503844 0.088 Uiso 1 1 calc R U . . .
H57D H 0.445060 0.534894 0.471528 0.088 Uiso 1 1 calc R U . . .
C58B C 0.5365(7) 0.5868(6) 0.4403(5) 0.081(4) Uani 1 1 d D U . . .
H58D H 0.562092 0.554233 0.443362 0.122 Uiso 1 1 calc R U . . .
H58E H 0.513661 0.583478 0.411312 0.122 Uiso 1 1 calc R U . . .
H58F H 0.571377 0.628724 0.443686 0.122 Uiso 1 1 calc R U . . .
C59B C 0.3736(6) 0.6095(6) 0.5072(4) 0.069(3) Uani 1 1 d D U . . .
H59C H 0.340500 0.567333 0.500041 0.083 Uiso 1 1 calc R U . . .
H59D H 0.394888 0.606831 0.536421 0.083 Uiso 1 1 calc R U . . .
C60B C 0.3299(7) 0.6560(7) 0.5092(5) 0.081(4) Uani 1 1 d D U . . .
H60D H 0.291658 0.642531 0.531399 0.122 Uiso 1 1 calc R U . . .
H60E H 0.361883 0.697792 0.517055 0.122 Uiso 1 1 calc R U . . .
H60F H 0.307428 0.658244 0.480630 0.122 Uiso 1 1 calc R U . . .
O21B O 0.4739(4) 0.7552(4) 0.5944(2) 0.0614(19) Uani 1 1 d D U . . .
O22B O 0.5373(4) 0.7678(4) 0.6575(2) 0.0553(17) Uani 1 1 d D U . . .
C61B C 0.4785(5) 0.7544(5) 0.6356(3) 0.058(2) Uani 1 1 d D U . . .
C62B C 0.4062(5) 0.7318(5) 0.6598(4) 0.071(3) Uani 1 1 d D U . . .
H62B H 0.414264 0.743374 0.691491 0.085 Uiso 1 1 calc R U . . .
C63B C 0.3762(8) 0.6598(6) 0.6556(6) 0.100(5) Uani 1 1 d D U . . .
H63C H 0.360370 0.649484 0.624902 0.120 Uiso 1 1 calc R U . . .
H63D H 0.416223 0.640596 0.661666 0.120 Uiso 1 1 calc R U . . .
C64B C 0.3137(8) 0.6300(8) 0.6850(6) 0.110(6) Uani 1 1 d D U . . .
H64D H 0.298183 0.584238 0.680051 0.165 Uiso 1 1 calc R U . . .
H64E H 0.328915 0.638715 0.715606 0.165 Uiso 1 1 calc R U . . .
H64F H 0.272934 0.647624 0.678758 0.165 Uiso 1 1 calc R U . . .
C65B C 0.3513(6) 0.7627(6) 0.6409(4) 0.077(3) Uani 1 1 d D U . . .
H65C H 0.342974 0.750892 0.609682 0.093 Uiso 1 1 calc R U . . .
H65D H 0.304340 0.746751 0.656479 0.093 Uiso 1 1 calc R U . . .
C66B C 0.3770(8) 0.8343(6) 0.6449(5) 0.091(4) Uani 1 1 d D U . . .
H66D H 0.340145 0.852402 0.632355 0.136 Uiso 1 1 calc R U . . .
H66E H 0.384476 0.846200 0.675852 0.136 Uiso 1 1 calc R U . . .
H66F H 0.423097 0.850339 0.629071 0.136 Uiso 1 1 calc R U . . .
O23B O 0.5794(4) 0.8676(4) 0.5770(2) 0.0575(17) Uani 1 1 d D U . . .
O24B O 0.6599(4) 0.8621(3) 0.6304(2) 0.0583(17) Uani 1 1 d D U . . .
C67B C 0.6242(6) 0.8904(5) 0.6074(3) 0.062(2) Uani 1 1 d D U . . .
C68B C 0.6312(8) 0.9595(5) 0.6167(4) 0.091(4) Uani 1 1 d D U . . .
H68B H 0.587176 0.968910 0.603815 0.109 Uiso 1 1 calc R U . . .
C69B C 0.6962(10) 0.9980(8) 0.5919(5) 0.124(6) Uani 1 1 d D U . . .
H69C H 0.704660 1.043048 0.599995 0.149 Uiso 1 1 calc R U . . .
H69D H 0.739610 0.985159 0.601260 0.149 Uiso 1 1 calc R U . . .
C70B C 0.6900(12) 0.9924(11) 0.5433(5) 0.145(8) Uani 1 1 d D U . . .
H70D H 0.734615 1.019007 0.529911 0.218 Uiso 1 1 calc R U . . .
H70E H 0.683095 0.948238 0.534694 0.218 Uiso 1 1 calc R U . . .
H70F H 0.648070 1.006253 0.533427 0.218 Uiso 1 1 calc R U . . .
C71B C 0.6315(12) 0.9739(9) 0.6651(5) 0.142(7) Uani 1 1 d D U . . .
H71C H 0.672895 0.962509 0.679122 0.171 Uiso 1 1 calc R U . . .
H71D H 0.639213 1.019883 0.669166 0.171 Uiso 1 1 calc R U . . .
C72B C 0.5617(12) 0.9387(11) 0.6874(7) 0.166(10) Uani 1 1 d D U . . .
H72D H 0.564787 0.949663 0.718602 0.249 Uiso 1 1 calc R U . . .
H72E H 0.520677 0.950474 0.674098 0.249 Uiso 1 1 calc R U . . .
H72F H 0.554367 0.893084 0.684057 0.249 Uiso 1 1 calc R U . . .
O25B O 0.6669(4) 0.7893(4) 0.7036(2) 0.0629(19) Uani 1 1 d D U . . .
O26B O 0.7602(4) 0.7477(5) 0.7116(2) 0.072(2) Uani 1 1 d D U . . .
C73B C 0.7154(6) 0.7747(7) 0.7265(3) 0.074(3) Uani 1 1 d D U . . .
C74B C 0.7195(10) 0.7891(8) 0.7752(4) 0.075(4) Uani 0.69(2) 1 d D U P F 1
H74B H 0.669987 0.789179 0.785877 0.090 Uiso 0.69(2) 1 calc R U P F 1
C75B C 0.7717(10) 0.8554(9) 0.7806(6) 0.079(5) Uani 0.69(2) 1 d D U P F 1
H75C H 0.779639 0.865312 0.812183 0.095 Uiso 0.69(2) 1 calc R U P F 1
H75D H 0.819454 0.856520 0.767480 0.095 Uiso 0.69(2) 1 calc R U P F 1
C76B C 0.7425(16) 0.9039(10) 0.7593(9) 0.105(8) Uani 0.69(2) 1 d D U P F 1
H76D H 0.777164 0.945820 0.763371 0.158 Uiso 0.69(2) 1 calc R U P F 1
H76E H 0.735476 0.894614 0.728001 0.158 Uiso 0.69(2) 1 calc R U P F 1
H76F H 0.695696 0.903398 0.772665 0.158 Uiso 0.69(2) 1 calc R U P F 1
C77B C 0.7463(12) 0.7413(10) 0.8014(6) 0.077(5) Uani 0.69(2) 1 d D U P F 1
H77C H 0.795350 0.741912 0.790582 0.092 Uiso 0.69(2) 1 calc R U P F 1
H77D H 0.751788 0.755271 0.832370 0.092 Uiso 0.69(2) 1 calc R U P F 1
C78B C 0.6993(13) 0.6756(10) 0.7998(6) 0.083(6) Uani 0.69(2) 1 d D U P F 1
H78D H 0.721138 0.648621 0.817570 0.125 Uiso 0.69(2) 1 calc R U P F 1
H78E H 0.650942 0.673920 0.811320 0.125 Uiso 0.69(2) 1 calc R U P F 1
H78F H 0.694619 0.660527 0.769421 0.125 Uiso 0.69(2) 1 calc R U P F 1
O27B O 0.6110(4) 0.6799(3) 0.6552(2) 0.0559(16) Uani 1 1 d D U . . .
O28B O 0.7116(4) 0.6489(4) 0.6488(2) 0.0619(18) Uani 1 1 d D U . . .
C79B C 0.6442(5) 0.6379(4) 0.6541(3) 0.059(2) Uani 1 1 d D U . . .
C80B C 0.5998(6) 0.5701(5) 0.6610(3) 0.070(3) Uani 1 1 d D U . . .
H80C H 0.619233 0.543256 0.640540 0.085 Uiso 1 1 calc R U . . .
C81B C 0.5194(6) 0.5576(7) 0.6511(4) 0.083(4) Uani 1 1 d D U . . .
H81E H 0.494953 0.512481 0.657132 0.100 Uiso 1 1 calc R U . . .
H81F H 0.498934 0.583038 0.671565 0.100 Uiso 1 1 calc R U . . .
C82B C 0.5007(9) 0.5719(7) 0.6054(4) 0.091(4) Uani 1 1 d D U . . .
H82G H 0.447588 0.562240 0.602345 0.137 Uiso 1 1 calc R U . . .
H82H H 0.523119 0.616747 0.599148 0.137 Uiso 1 1 calc R U . . .
H82I H 0.519127 0.545991 0.584675 0.137 Uiso 1 1 calc R U . . .
C83B C 0.6119(8) 0.5496(8) 0.7074(4) 0.095(4) Uani 1 1 d D U . . .
H83E H 0.599249 0.579432 0.728197 0.115 Uiso 1 1 calc R U . . .
H83F H 0.577398 0.507371 0.712600 0.115 Uiso 1 1 calc R U . . .
C84B C 0.6868(8) 0.5462(9) 0.7179(5) 0.108(5) Uani 1 1 d D U . . .
H84G H 0.688530 0.532642 0.748362 0.162 Uiso 1 1 calc R U . . .
H84H H 0.699619 0.515675 0.698355 0.162 Uiso 1 1 calc R U . . .
H84I H 0.721536 0.587953 0.713999 0.162 Uiso 1 1 calc R U . . .
O29B O 0.8446(4) 0.6733(4) 0.6860(2) 0.0645(19) Uani 1 1 d D U . . .
O30B O 0.9493(4) 0.6890(4) 0.6485(2) 0.0623(19) Uani 1 1 d D U . . .
C85B C 0.9096(5) 0.6704(6) 0.6816(3) 0.063(3) Uani 1 1 d D U . . .
C86B C 0.9403(7) 0.6395(5) 0.7186(3) 0.075(3) Uani 1 1 d D U . . .
H86B H 0.994403 0.650310 0.714711 0.090 Uiso 1 1 calc R U . . .
C87B C 0.9259(9) 0.6647(7) 0.7624(4) 0.101(5) Uani 1 1 d D U . . .
H87C H 0.872691 0.650923 0.767923 0.121 Uiso 1 1 calc R U . . .
H87D H 0.949764 0.645741 0.785329 0.121 Uiso 1 1 calc R U . . .
C88B C 0.9519(10) 0.7348(8) 0.7667(6) 0.115(6) Uani 1 1 d D U . . .
H88D H 0.940414 0.747292 0.796018 0.172 Uiso 1 1 calc R U . . .
H88E H 1.004760 0.749007 0.762136 0.172 Uiso 1 1 calc R U . . .
H88F H 0.927549 0.754198 0.744698 0.172 Uiso 1 1 calc R U . . .
C89B C 0.9102(8) 0.5680(6) 0.7159(5) 0.100(4) Uani 1 1 d D U . . .
H89C H 0.916902 0.550352 0.744830 0.120 Uiso 1 1 calc R U . . .
H89D H 0.856968 0.557979 0.710513 0.120 Uiso 1 1 calc R U . . .
C90B C 0.9404(13) 0.5356(10) 0.6834(7) 0.150(8) Uani 1 1 d D U . . .
H90D H 0.916427 0.490138 0.685052 0.225 Uiso 1 1 calc R U . . .
H90E H 0.932671 0.551169 0.654261 0.225 Uiso 1 1 calc R U . . .
H90F H 0.992857 0.543510 0.688722 0.225 Uiso 1 1 calc R U . . .
O31B O 0.8780(4) 0.8009(4) 0.6605(2) 0.0676(19) Uani 1 1 d D U . . .
O32B O 0.9532(5) 0.8010(4) 0.6046(3) 0.068(2) Uani 1 1 d D U . . .
C91B C 0.9328(6) 0.8265(5) 0.6370(4) 0.071(3) Uani 1 1 d D U . . .
C92B C 0.9841(9) 0.8885(7) 0.6525(8) 0.099(5) Uani 0.72(2) 1 d D U P G 1
H92B H 1.002813 0.914168 0.625844 0.118 Uiso 0.72(2) 1 calc R U P G 1
C93B C 0.9449(12) 0.9255(11) 0.6797(8) 0.119(7) Uani 0.72(2) 1 d D U P G 1
H93C H 0.922247 0.899191 0.704931 0.143 Uiso 0.72(2) 1 calc R U P G 1
H93D H 0.981382 0.963293 0.691487 0.143 Uiso 0.72(2) 1 calc R U P G 1
C94B C 0.8874(17) 0.9467(17) 0.6566(11) 0.134(10) Uani 0.72(2) 1 d D U P G 1
H94D H 0.865168 0.970312 0.676920 0.201 Uiso 0.72(2) 1 calc R U P G 1
H94E H 0.909188 0.974029 0.632015 0.201 Uiso 0.72(2) 1 calc R U P G 1
H94F H 0.849900 0.909762 0.645494 0.201 Uiso 0.72(2) 1 calc R U P G 1
C95B C 1.0498(10) 0.8755(11) 0.6755(8) 0.110(6) Uani 0.72(2) 1 d D U P G 1
H95C H 1.079674 0.915261 0.688963 0.132 Uiso 0.72(2) 1 calc R U P G 1
H95D H 1.031881 0.844784 0.699403 0.132 Uiso 0.72(2) 1 calc R U P G 1
C96B C 1.0958(15) 0.8509(17) 0.6470(10) 0.154(12) Uani 0.72(2) 1 d D U P G 1
H96D H 1.136411 0.843824 0.663988 0.231 Uiso 0.72(2) 1 calc R U P G 1
H96E H 1.067147 0.810860 0.634138 0.231 Uiso 0.72(2) 1 calc R U P G 1
H96F H 1.115008 0.881439 0.623684 0.231 Uiso 0.72(2) 1 calc R U P G 1
N1C N 0.2643(7) 0.7460(6) 0.0310(4) 0.086(3) Uani 1 1 d . U . . .
H1CA H 0.229992 0.756716 0.047612 0.103 Uiso 1 1 calc R U . . .
H1CB H 0.298066 0.738729 0.049829 0.103 Uiso 1 1 calc R U . . .
C1C C 0.1439(19) 0.5941(14) 0.0382(13) 0.145(14) Uani 0.60(3) 1 d D U P H 1
H1CC H 0.119034 0.578129 0.011855 0.174 Uiso 0.60(3) 1 calc R U P H 1
H1CD H 0.130003 0.571984 0.064947 0.174 Uiso 0.60(3) 1 calc R U P H 1
C2C C 0.1889(18) 0.6383(12) 0.0379(10) 0.093(8) Uani 0.60(3) 1 d D U P H 1
H2C H 0.207508 0.647282 0.066785 0.111 Uiso 0.60(3) 1 calc R U P H 1
C3C C 0.2288(7) 0.6865(6) 0.0093(4) 0.067(3) Uani 1 1 d D U . . .
H3CA H 0.195188 0.694203 -0.013322 0.080 Uiso 0.60(3) 1 calc R U P H 1
H3CB H 0.266494 0.671088 -0.005757 0.080 Uiso 0.60(3) 1 calc R U P H 1
H3CC H 0.183530 0.691045 -0.004332 0.080 Uiso 0.40(3) 1 calc R U P H 2
H3CD H 0.261153 0.681162 -0.014841 0.080 Uiso 0.40(3) 1 calc R U P H 2
C4C C 0.2998(7) 0.8000(6) 0.0054(4) 0.069(3) Uani 1 1 d . U . . .
H4CA H 0.262269 0.811769 -0.012386 0.082 Uiso 1 1 calc R U . . .
H4CB H 0.333406 0.787529 -0.015072 0.082 Uiso 1 1 calc R U . . .
C5C C 0.3406(10) 0.8554(8) 0.0290(6) 0.097(4) Uani 1 1 d . U . . .
H5C H 0.381704 0.851554 0.045163 0.116 Uiso 1 1 calc R U . . .
C6C C 0.3275(10) 0.9086(8) 0.0303(7) 0.106(5) Uani 1 1 d . U . . .
H6CA H 0.287075 0.914942 0.014733 0.127 Uiso 1 1 calc R U . . .
H6CB H 0.358144 0.942180 0.046995 0.127 Uiso 1 1 calc R U . . .
N1D N 0.7466(8) 0.7503(6) 0.5348(4) 0.072(4) Uani 0.767(14) 1 d D U P I 1
H1DA H 0.711607 0.760594 0.551017 0.086 Uiso 0.767(14) 1 calc R U P I 1
H1DB H 0.777668 0.739456 0.553963 0.086 Uiso 0.767(14) 1 calc R U P I 1
C1D C 0.6798(12) 0.5847(10) 0.5369(9) 0.093(7) Uani 0.767(14) 1 d D U P I 1
H1DC H 0.719207 0.575231 0.522150 0.112 Uiso 0.767(14) 1 calc R U P I 1
H1DD H 0.647629 0.553402 0.554388 0.112 Uiso 0.767(14) 1 calc R U P I 1
C2D C 0.6699(11) 0.6399(9) 0.5333(6) 0.076(4) Uani 0.767(14) 1 d D U P I 1
H2D H 0.629436 0.645788 0.548967 0.091 Uiso 0.767(14) 1 calc R U P I 1
C3D C 0.7112(7) 0.6943(7) 0.5088(4) 0.074(3) Uani 1 1 d D U . . .
H3DA H 0.678006 0.705946 0.487573 0.089 Uiso 0.767(14) 1 calc R U P I 1
H3DB H 0.749213 0.681956 0.491897 0.089 Uiso 0.767(14) 1 calc R U P I 1
H3DC H 0.681425 0.703953 0.484684 0.089 Uiso 0.233(14) 1 calc R U P I 2
H3DD H 0.685775 0.698845 0.536350 0.089 Uiso 0.233(14) 1 calc R U P I 2
C4D C 0.7866(16) 0.8058(8) 0.5123(14) 0.070(4) Uani 0.767(14) 1 d D U P I 1
H4DA H 0.753933 0.817002 0.490425 0.084 Uiso 0.767(14) 1 calc R U P I 1
H4DB H 0.826936 0.795907 0.496054 0.084 Uiso 0.767(14) 1 calc R U P I 1
C5D C 0.8167(15) 0.8597(10) 0.5396(7) 0.104(6) Uani 0.767(14) 1 d D U P I 1
H5D H 0.852944 0.856629 0.560117 0.125 Uiso 0.767(14) 1 calc R U P I 1
C6D C 0.800(2) 0.9100(12) 0.5389(11) 0.165(12) Uani 0.767(14) 1 d D U P I 1
H6DA H 0.763881 0.915314 0.518895 0.197 Uiso 0.767(14) 1 calc R U P I 1
H6DB H 0.822938 0.943321 0.558377 0.197 Uiso 0.767(14) 1 calc R U P I 1
C33E C 0.3035(13) 0.5094(14) 0.1435(12) 0.078(8) Uani 0.348(14) 1 d D U P C 2
H33C H 0.309239 0.531890 0.172007 0.094 Uiso 0.348(14) 1 calc R U P C 2
H33D H 0.260087 0.516191 0.128748 0.094 Uiso 0.348(14) 1 calc R U P C 2
C34E C 0.291(2) 0.4406(14) 0.1517(14) 0.083(11) Uani 0.348(14) 1 d D U P C 2
H34D H 0.246892 0.425055 0.169725 0.125 Uiso 0.348(14) 1 calc R U P C 2
H34E H 0.283623 0.417868 0.123672 0.125 Uiso 0.348(14) 1 calc R U P C 2
H34F H 0.332814 0.433579 0.166965 0.125 Uiso 0.348(14) 1 calc R U P C 2
C35E C 0.4388(12) 0.5285(17) 0.1371(10) 0.072(7) Uani 0.348(14) 1 d D U P C 2
H35C H 0.434077 0.482646 0.138257 0.087 Uiso 0.348(14) 1 calc R U P C 2
H35D H 0.481188 0.548310 0.118292 0.087 Uiso 0.348(14) 1 calc R U P C 2
C36E C 0.454(3) 0.555(3) 0.1818(12) 0.081(11) Uani 0.348(14) 1 d D U P C 2
H36D H 0.499032 0.546678 0.192884 0.122 Uiso 0.348(14) 1 calc R U P C 2
H36E H 0.460695 0.600548 0.181098 0.122 Uiso 0.348(14) 1 calc R U P C 2
H36F H 0.413480 0.534740 0.201107 0.122 Uiso 0.348(14) 1 calc R U P C 2
C26E C 0.6015(11) 0.7481(13) 0.1616(10) 0.064(6) Uani 0.315(14) 1 d D U P B 2
H26E H 0.596963 0.775655 0.186858 0.076 Uiso 0.315(14) 1 calc R U P B 2
C27E C 0.607(2) 0.6869(13) 0.1820(9) 0.067(7) Uani 0.315(14) 1 d D U P B 2
H27C H 0.648675 0.696510 0.202413 0.081 Uiso 0.315(14) 1 calc R U P B 2
H27D H 0.562007 0.668651 0.199331 0.081 Uiso 0.315(14) 1 calc R U P B 2
C28E C 0.615(3) 0.6387(17) 0.1499(16) 0.074(12) Uani 0.315(14) 1 d D U P B 2
H28D H 0.618300 0.600669 0.165517 0.112 Uiso 0.315(14) 1 calc R U P B 2
H28E H 0.573383 0.627869 0.129955 0.112 Uiso 0.315(14) 1 calc R U P B 2
H28F H 0.660187 0.655772 0.133043 0.112 Uiso 0.315(14) 1 calc R U P B 2
C29E C 0.6697(16) 0.7845(13) 0.1377(11) 0.060(6) Uani 0.315(14) 1 d D U P B 2
H29C H 0.712862 0.783739 0.155505 0.072 Uiso 0.315(14) 1 calc R U P B 2
H29D H 0.672803 0.762821 0.109651 0.072 Uiso 0.315(14) 1 calc R U P B 2
C30E C 0.673(2) 0.8512(13) 0.1285(13) 0.066(9) Uani 0.315(14) 1 d D U P B 2
H30D H 0.718237 0.871648 0.113036 0.099 Uiso 0.315(14) 1 calc R U P B 2
H30E H 0.631066 0.852534 0.110146 0.099 Uiso 0.315(14) 1 calc R U P B 2
H30F H 0.671179 0.873480 0.156062 0.099 Uiso 0.315(14) 1 calc R U P B 2
C8E C 0.2562(12) 0.5263(7) -0.1029(9) 0.079(5) Uani 0.564(18) 1 d D U P A 2
H8E H 0.225130 0.532668 -0.127881 0.095 Uiso 0.564(18) 1 calc R U P A 2
C9E C 0.1937(12) 0.5061(11) -0.0727(8) 0.086(6) Uani 0.564(18) 1 d D U P A 2
H9EA H 0.213378 0.511017 -0.042491 0.103 Uiso 0.564(18) 1 calc R U P A 2
H9EB H 0.171051 0.460294 -0.077554 0.103 Uiso 0.564(18) 1 calc R U P A 2
C10E C 0.135(2) 0.538(3) -0.0748(15) 0.089(11) Uani 0.564(18) 1 d D U P A 2
H10D H 0.097317 0.519472 -0.052949 0.134 Uiso 0.564(18) 1 calc R U P A 2
H10E H 0.155107 0.583216 -0.068833 0.134 Uiso 0.564(18) 1 calc R U P A 2
H10F H 0.112552 0.532220 -0.104084 0.134 Uiso 0.564(18) 1 calc R U P A 2
C11E C 0.2898(19) 0.4846(14) -0.1286(9) 0.111(8) Uani 0.564(18) 1 d D U P A 2
H11C H 0.260929 0.440018 -0.124707 0.133 Uiso 0.564(18) 1 calc R U P A 2
H11D H 0.339756 0.489030 -0.117560 0.133 Uiso 0.564(18) 1 calc R U P A 2
C12E C 0.293(2) 0.5009(16) -0.1769(8) 0.133(12) Uani 0.564(18) 1 d D U P A 2
H12D H 0.315605 0.472593 -0.192950 0.200 Uiso 0.564(18) 1 calc R U P A 2
H12E H 0.243718 0.495804 -0.188068 0.200 Uiso 0.564(18) 1 calc R U P A 2
H12F H 0.322486 0.544779 -0.180926 0.200 Uiso 0.564(18) 1 calc R U P A 2
C92C C 0.977(2) 0.8929(13) 0.650(2) 0.102(8) Uani 0.28(2) 1 d D U P G 2
H92C H 1.014490 0.901407 0.626263 0.123 Uiso 0.28(2) 1 calc R U P G 2
C93C C 0.949(3) 0.9502(18) 0.645(2) 0.113(10) Uani 0.28(2) 1 d D U P G 2
H93E H 0.965480 0.978266 0.670392 0.135 Uiso 0.28(2) 1 calc R U P G 2
H93F H 0.972006 0.973612 0.618532 0.135 Uiso 0.28(2) 1 calc R U P G 2
C94C C 0.869(3) 0.938(3) 0.641(3) 0.123(17) Uani 0.28(2) 1 d D U P G 2
H94G H 0.857265 0.978732 0.637401 0.185 Uiso 0.28(2) 1 calc R U P G 2
H94H H 0.851512 0.911926 0.614756 0.185 Uiso 0.28(2) 1 calc R U P G 2
H94I H 0.844963 0.916597 0.666804 0.185 Uiso 0.28(2) 1 calc R U P G 2
C95C C 1.026(3) 0.897(3) 0.6894(17) 0.119(10) Uani 0.28(2) 1 d D U P G 2
H95E H 1.014228 0.926853 0.710444 0.142 Uiso 0.28(2) 1 calc R U P G 2
H95F H 1.013077 0.855015 0.703522 0.142 Uiso 0.28(2) 1 calc R U P G 2
C96C C 1.106(2) 0.917(3) 0.684(2) 0.115(16) Uani 0.28(2) 1 d D U P G 2
H96G H 1.129681 0.916790 0.712846 0.173 Uiso 0.28(2) 1 calc R U P G 2
H96H H 1.120753 0.886887 0.664662 0.173 Uiso 0.28(2) 1 calc R U P G 2
H96I H 1.121911 0.959185 0.671628 0.173 Uiso 0.28(2) 1 calc R U P G 2
C74C C 0.736(2) 0.8204(14) 0.7654(9) 0.070(7) Uani 0.31(2) 1 d D U P F 2
H74C H 0.688765 0.824044 0.777591 0.084 Uiso 0.31(2) 1 calc R U P F 2
C75C C 0.786(2) 0.8879(17) 0.7631(14) 0.080(9) Uani 0.31(2) 1 d D U P F 2
H75E H 0.790219 0.906464 0.792910 0.096 Uiso 0.31(2) 1 calc R U P F 2
H75F H 0.835259 0.885990 0.754398 0.096 Uiso 0.31(2) 1 calc R U P F 2
C76C C 0.763(3) 0.931(2) 0.7328(18) 0.111(16) Uani 0.31(2) 1 d D U P F 2
H76G H 0.798575 0.972990 0.733790 0.166 Uiso 0.31(2) 1 calc R U P F 2
H76H H 0.760129 0.914293 0.702896 0.166 Uiso 0.31(2) 1 calc R U P F 2
H76I H 0.714956 0.934828 0.741521 0.166 Uiso 0.31(2) 1 calc R U P F 2
C77C C 0.766(2) 0.783(2) 0.7994(11) 0.071(7) Uani 0.31(2) 1 d D U P F 2
H77E H 0.815622 0.782906 0.790276 0.085 Uiso 0.31(2) 1 calc R U P F 2
H77F H 0.770754 0.806131 0.827678 0.085 Uiso 0.31(2) 1 calc R U P F 2
C78C C 0.722(3) 0.718(2) 0.8064(19) 0.086(13) Uani 0.31(2) 1 d D U P F 2
H78G H 0.745661 0.697833 0.828635 0.129 Uiso 0.31(2) 1 calc R U P F 2
H78H H 0.673223 0.717129 0.816392 0.129 Uiso 0.31(2) 1 calc R U P F 2
H78I H 0.718206 0.693845 0.778895 0.129 Uiso 0.31(2) 1 calc R U P F 2
C20C C 1.0531(18) 0.8778(14) 0.4371(10) 0.086(7) Uani 0.38(3) 1 d D U P E 2
H20C H 1.025184 0.909949 0.435066 0.104 Uiso 0.38(3) 1 calc R U P E 2
C21C C 1.094(2) 0.892(3) 0.4802(12) 0.099(9) Uani 0.38(3) 1 d D U P E 2
H21E H 1.115774 0.857519 0.486737 0.119 Uiso 0.38(3) 1 calc R U P E 2
H21F H 1.133583 0.931576 0.477150 0.119 Uiso 0.38(3) 1 calc R U P E 2
C22C C 1.047(3) 0.899(3) 0.5179(13) 0.107(14) Uani 0.38(3) 1 d D U P E 2
H22G H 1.076416 0.908168 0.544624 0.161 Uiso 0.38(3) 1 calc R U P E 2
H22H H 1.025370 0.933893 0.512176 0.161 Uiso 0.38(3) 1 calc R U P E 2
H22I H 1.007537 0.859737 0.521775 0.161 Uiso 0.38(3) 1 calc R U P E 2
C23C C 1.101(2) 0.889(2) 0.3970(12) 0.092(9) Uani 0.38(3) 1 d D U P E 2
H23E H 1.124066 0.935104 0.394853 0.110 Uiso 0.38(3) 1 calc R U P E 2
H23F H 1.140218 0.868727 0.402009 0.110 Uiso 0.38(3) 1 calc R U P E 2
C24C C 1.068(3) 0.867(3) 0.3546(12) 0.15(2) Uani 0.38(3) 1 d D U P E 2
H24G H 1.105226 0.877941 0.331866 0.221 Uiso 0.38(3) 1 calc R U P E 2
H24H H 1.045990 0.821477 0.355392 0.221 Uiso 0.38(3) 1 calc R U P E 2
H24I H 1.029754 0.888198 0.348200 0.221 Uiso 0.38(3) 1 calc R U P E 2
C1 C 0.2094(19) 0.6279(12) 0.0339(12) 0.062(7) Uani 0.40(3) 1 d D U P H 2
H1 H 0.170012 0.624952 0.053513 0.074 Uiso 0.40(3) 1 calc R U P H 2
C2 C 0.231(2) 0.5849(12) 0.0350(12) 0.081(10) Uani 0.40(3) 1 d D U P H 2
H2F H 0.270411 0.582907 0.016713 0.098 Uiso 0.40(3) 1 calc R U P H 2
H2G H 0.209476 0.550924 0.054159 0.098 Uiso 0.40(3) 1 calc R U P H 2
C5E C 0.840(4) 0.868(3) 0.509(2) 0.106(12) Uani 0.233(14) 1 d D U P I 2
H5E H 0.862401 0.878966 0.481444 0.127 Uiso 0.233(14) 1 calc R U P I 2
C6E C 0.863(4) 0.906(3) 0.539(2) 0.090(14) Uani 0.233(14) 1 d D U P I 2
H6EA H 0.842093 0.897034 0.567793 0.108 Uiso 0.233(14) 1 calc R U P I 2
H6EB H 0.901150 0.942996 0.534375 0.108 Uiso 0.233(14) 1 calc R U P I 2
C4E C 0.783(6) 0.810(2) 0.511(5) 0.085(10) Uani 0.233(14) 1 d D U P I 2
H4EA H 0.757642 0.813795 0.538720 0.102 Uiso 0.233(14) 1 calc R U P I 2
H4EB H 0.748977 0.814820 0.487525 0.102 Uiso 0.233(14) 1 calc R U P I 2
N1E N 0.779(2) 0.745(2) 0.5090(19) 0.090(9) Uani 0.233(14) 1 d D U P I 2
H1EA H 0.805792 0.737089 0.532187 0.107 Uiso 0.233(14) 1 calc R U P I 2
H1EB H 0.803932 0.739318 0.484498 0.107 Uiso 0.233(14) 1 calc R U P I 2
C2E C 0.707(3) 0.6282(14) 0.505(2) 0.088(10) Uani 0.233(14) 1 d D U P I 2
H2E H 0.738028 0.611032 0.487438 0.106 Uiso 0.233(14) 1 calc R U P I 2
C1E C 0.654(4) 0.596(4) 0.529(3) 0.103(18) Uani 0.233(14) 1 d D U P I 2
H1EC H 0.625917 0.617807 0.545193 0.123 Uiso 0.233(14) 1 calc R U P I 2
H1ED H 0.643299 0.551733 0.530183 0.123 Uiso 0.233(14) 1 calc R U P I 2
C81E C -0.0889(16) 0.6121(13) -0.1039(7) 0.087(7) Uani 0.48(2) 1 d D U P D 2
H81C H -0.056879 0.605847 -0.127924 0.105 Uiso 0.48(2) 1 calc R U P D 2
H81D H -0.130004 0.573062 -0.101839 0.105 Uiso 0.48(2) 1 calc R U P D 2
C82E C -0.119(3) 0.6655(17) -0.1159(14) 0.101(12) Uani 0.48(2) 1 d D U P D 2
H82D H -0.145573 0.655854 -0.143612 0.152 Uiso 0.48(2) 1 calc R U P D 2
H82E H -0.152056 0.671381 -0.092826 0.152 Uiso 0.48(2) 1 calc R U P D 2
H82F H -0.078733 0.704255 -0.118981 0.152 Uiso 0.48(2) 1 calc R U P D 2
C83E C -0.0919(15) 0.6080(17) -0.0204(7) 0.083(7) Uani 0.48(2) 1 d D U P D 2
H83C H -0.115208 0.642454 -0.016349 0.100 Uiso 0.48(2) 1 calc R U P D 2
H83D H -0.130949 0.567757 -0.023552 0.100 Uiso 0.48(2) 1 calc R U P D 2
C84E C -0.047(2) 0.6045(15) 0.0186(10) 0.090(8) Uani 0.48(2) 1 d D U P D 2
H84D H -0.077701 0.596766 0.044692 0.135 Uiso 0.48(2) 1 calc R U P D 2
H84E H -0.024281 0.569992 0.014789 0.135 Uiso 0.48(2) 1 calc R U P D 2
H84F H -0.008559 0.644598 0.021983 0.135 Uiso 0.48(2) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 '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 0.3152 0.5930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3427 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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
F1A Cr1A O1A 91.3(3) . . ?
F1A Cr1A O3A 91.3(3) . . ?
F1A Cr1A O30A 179.8(4) . . ?
F1A Cr1A O32A 88.3(3) . . ?
F8A Cr1A F1A 89.1(2) . . ?
F8A Cr1A O1A 178.9(3) . . ?
F8A Cr1A O3A 89.4(3) . . ?
F8A Cr1A O30A 91.0(3) . . ?
F8A Cr1A O32A 90.6(3) . . ?
O1A Cr1A O3A 91.6(3) . . ?
O1A Cr1A O30A 88.5(3) . . ?
O30A Cr1A O3A 88.5(3) . . ?
O32A Cr1A O1A 88.4(3) . . ?
O32A Cr1A O3A 179.6(3) . . ?
O32A Cr1A O30A 91.9(4) . . ?
F1A Cr2A O2A 91.4(3) . . ?
F1A Cr2A O4A 88.2(3) . . ?
F1A Cr2A O5A 179.0(3) . . ?
F1A Cr2A O7A 89.6(3) . . ?
F2A Cr2A F1A 89.0(2) . . ?
F2A Cr2A O2A 178.5(3) . . ?
F2A Cr2A O4A 89.1(3) . . ?
F2A Cr2A O5A 91.5(3) . . ?
F2A Cr2A O7A 92.4(3) . . ?
O2A Cr2A O4A 92.3(3) . . ?
O2A Cr2A O5A 88.2(3) . . ?
O2A Cr2A O7A 86.1(3) . . ?
O4A Cr2A O7A 177.3(3) . . ?
O5A Cr2A O4A 90.9(3) . . ?
O5A Cr2A O7A 91.3(3) . . ?
F3A Cr3A F2A 89.1(2) . . ?
F3A Cr3A O6A 178.5(3) . . ?
F3A Cr3A O8A 88.6(3) . . ?
F3A Cr3A O9A 90.7(3) . . ?
F3A Cr3A O11A 92.2(3) . . ?
O6A Cr3A F2A 92.3(3) . . ?
O8A Cr3A F2A 89.1(3) . . ?
O8A Cr3A O6A 90.8(3) . . ?
O8A Cr3A O11A 179.1(3) . . ?
O9A Cr3A F2A 176.2(3) . . ?
O9A Cr3A O6A 88.0(3) . . ?
O9A Cr3A O8A 87.1(3) . . ?
O9A Cr3A O11A 92.6(3) . . ?
O11A Cr3A F2A 91.2(3) . . ?
O11A Cr3A O6A 88.4(3) . . ?
F3A Cr4A O10A 93.4(3) . . ?
F3A Cr4A O15A 90.6(3) . . ?
F4A Cr4A F3A 84.2(2) . . ?
F4A Cr4A O10A 177.6(3) . . ?
F4A Cr4A O12A 89.0(3) . . ?
F4A Cr4A O13A 92.0(3) . . ?
F4A Cr4A O15A 93.4(3) . . ?
O12A Cr4A F3A 89.3(3) . . ?
O12A Cr4A O10A 90.7(3) . . ?
O12A Cr4A O15A 177.6(3) . . ?
O13A Cr4A F3A 176.2(3) . . ?
O13A Cr4A O10A 90.4(3) . . ?
O13A Cr4A O12A 91.0(3) . . ?
O13A Cr4A O15A 89.3(3) . . ?
O15A Cr4A O10A 86.9(3) . . ?
F4A Cr5A F5A 88.5(2) . . ?
F4A Cr5A O14A 92.1(3) . . ?
F4A Cr5A O16A 91.8(3) . . ?
F4A Cr5A O17A 179.4(3) . . ?
F4A Cr5A O19A 90.2(3) . . ?
F5A Cr5A O16A 88.4(3) . . ?
F5A Cr5A O17A 91.7(3) . . ?
F5A Cr5A O19A 90.5(3) . . ?
O14A Cr5A F5A 178.0(4) . . ?
O14A Cr5A O16A 93.5(4) . . ?
O14A Cr5A O17A 87.6(3) . . ?
O14A Cr5A O19A 87.6(4) . . ?
O16A Cr5A O17A 87.8(3) . . ?
O16A Cr5A O19A 177.7(3) . . ?
O17A Cr5A O19A 90.3(4) . . ?
F5A Cr6A F6A 87.5(2) . . ?
F5A Cr6A O18A 96.1(3) . . ?
F5A Cr6A O20A 89.9(3) . . ?
F5A Cr6A O21A 177.1(3) . . ?
F5A Cr6A O23A 88.2(3) . . ?
F6A Cr6A O18A 176.2(3) . . ?
F6A Cr6A O20A 89.7(3) . . ?
F6A Cr6A O21A 89.8(3) . . ?
F6A Cr6A O23A 92.6(3) . . ?
O18A Cr6A O23A 86.5(3) . . ?
O20A Cr6A O18A 91.4(3) . . ?
O20A Cr6A O21A 91.3(3) . . ?
O20A Cr6A O23A 177.1(3) . . ?
O21A Cr6A O18A 86.5(3) . . ?
O21A Cr6A O23A 90.6(3) . . ?
F6A Cr7A F7A 88.6(2) . . ?
F6A Cr7A O22A 95.3(3) . . ?
F6A Cr7A O24A 89.5(3) . . ?
F6A Cr7A O25A 178.3(3) . . ?
F6A Cr7A O27A 88.4(3) . . ?
F7A Cr7A O22A 176.0(3) . . ?
F7A Cr7A O24A 88.8(3) . . ?
F7A Cr7A O25A 89.7(3) . . ?
F7A Cr7A O27A 92.2(3) . . ?
O24A Cr7A O22A 92.2(3) . . ?
O24A Cr7A O25A 90.3(3) . . ?
O24A Cr7A O27A 177.6(3) . . ?
O25A Cr7A O22A 86.4(3) . . ?
O25A Cr7A O27A 91.9(3) . . ?
O27A Cr7A O22A 87.0(3) . . ?
F7A Cr8A F8A 86.9(2) . . ?
F7A Cr8A O26A 93.9(3) . . ?
F7A Cr8A O28A 91.0(3) . . ?
F7A Cr8A O29A 178.3(3) . . ?
F7A Cr8A O31A 89.1(3) . . ?
F8A Cr8A O26A 179.1(3) . . ?
F8A Cr8A O28A 89.1(3) . . ?
F8A Cr8A O29A 91.5(3) . . ?
F8A Cr8A O31A 92.2(3) . . ?
O26A Cr8A O28A 91.1(3) . . ?
O26A Cr8A O31A 87.7(3) . . ?
O28A Cr8A O31A 178.8(3) . . ?
O29A Cr8A O26A 87.6(3) . . ?
O29A Cr8A O28A 89.7(3) . . ?
O29A Cr8A O31A 90.2(3) . . ?
F1B Cr1B F8B 86.0(3) . . ?
F1B Cr1B O1B 92.0(3) . . ?
F1B Cr1B O3B 91.1(3) . . ?
F1B Cr1B O32B 89.6(3) . . ?
F8B Cr1B O1B 178.0(3) . . ?
F8B Cr1B O3B 88.4(3) . . ?
O1B Cr1B O3B 91.9(3) . . ?
O30B Cr1B F1B 177.4(3) . . ?
O30B Cr1B F8B 96.3(3) . . ?
O30B Cr1B O1B 85.6(3) . . ?
O30B Cr1B O3B 87.8(3) . . ?
O30B Cr1B O32B 91.6(4) . . ?
O32B Cr1B F8B 88.6(3) . . ?
O32B Cr1B O1B 91.1(4) . . ?
O32B Cr1B O3B 176.9(3) . . ?
F1B Cr2B F2B 87.0(3) . . ?
F1B Cr2B O2B 94.8(3) . . ?
F1B Cr2B O4B 90.0(3) . . ?
F1B Cr2B O5B 176.7(3) . . ?
F1B Cr2B O7B 89.1(3) . . ?
F2B Cr2B O2B 177.9(3) . . ?
F2B Cr2B O4B 89.4(3) . . ?
F2B Cr2B O5B 89.8(3) . . ?
F2B Cr2B O7B 91.6(3) . . ?
O2B Cr2B O4B 91.7(3) . . ?
O2B Cr2B O5B 88.4(3) . . ?
O2B Cr2B O7B 87.4(3) . . ?
O4B Cr2B O7B 178.7(3) . . ?
O5B Cr2B O4B 89.3(3) . . ?
O5B Cr2B O7B 91.6(3) . . ?
F2B Cr3B F3B 86.8(2) . . ?
F2B Cr3B O6B 93.9(3) . . ?
F2B Cr3B O8B 90.5(3) . . ?
F2B Cr3B O9B 176.9(3) . . ?
F2B Cr3B O11B 89.7(3) . . ?
F3B Cr3B O6B 179.4(3) . . ?
F3B Cr3B O8B 89.2(3) . . ?
F3B Cr3B O9B 90.4(3) . . ?
F3B Cr3B O11B 93.0(3) . . ?
O8B Cr3B O6B 90.7(3) . . ?
O8B Cr3B O9B 88.3(3) . . ?
O8B Cr3B O11B 177.7(3) . . ?
O9B Cr3B O6B 89.0(3) . . ?
O9B Cr3B O11B 91.6(4) . . ?
O11B Cr3B O6B 87.0(4) . . ?
F3B Cr4B F4B 89.9(2) . . ?
F3B Cr4B O10B 92.5(3) . . ?
F3B Cr4B O12B 90.1(3) . . ?
F3B Cr4B O13B 179.3(3) . . ?
F3B Cr4B O15B 89.3(3) . . ?
F4B Cr4B O10B 177.3(3) . . ?
F4B Cr4B O12B 89.4(3) . . ?
F4B Cr4B O13B 90.2(3) . . ?
F4B Cr4B O15B 92.0(3) . . ?
O10B Cr4B O12B 91.9(3) . . ?
O10B Cr4B O13B 87.4(3) . . ?
O10B Cr4B O15B 86.7(3) . . ?
O13B Cr4B O12B 89.2(4) . . ?
O13B Cr4B O15B 91.4(4) . . ?
O15B Cr4B O12B 178.5(3) . . ?
F4B Cr5B F5B 89.3(2) . . ?
F4B Cr5B O14B 92.7(3) . . ?
F4B Cr5B O16B 90.0(3) . . ?
F4B Cr5B O17B 179.6(3) . . ?
F4B Cr5B O19B 89.6(3) . . ?
F5B Cr5B O14B 177.5(3) . . ?
F5B Cr5B O16B 90.0(3) . . ?
F5B Cr5B O17B 90.6(3) . . ?
F5B Cr5B O19B 92.6(3) . . ?
O16B Cr5B O14B 91.6(3) . . ?
O16B Cr5B O19B 177.4(3) . . ?
O17B Cr5B O14B 87.4(3) . . ?
O17B Cr5B O16B 89.6(3) . . ?
O17B Cr5B O19B 90.7(3) . . ?
O19B Cr5B O14B 85.9(3) . . ?
F5B Cr6B O18B 91.2(3) . . ?
F5B Cr6B O20B 88.4(3) . . ?
F5B Cr6B O23B 92.0(3) . . ?
F6B Cr6B F5B 90.0(2) . . ?
F6B Cr6B O18B 178.5(3) . . ?
F6B Cr6B O20B 88.0(3) . . ?
F6B Cr6B O21B 91.8(3) . . ?
F6B Cr6B O23B 93.1(3) . . ?
O18B Cr6B O20B 91.1(3) . . ?
O21B Cr6B F5B 176.1(3) . . ?
O21B Cr6B O18B 86.9(3) . . ?
O21B Cr6B O20B 88.2(3) . . ?
O21B Cr6B O23B 91.3(3) . . ?
O23B Cr6B O18B 87.8(3) . . ?
O23B Cr6B O20B 178.8(3) . . ?
F6B Cr7B O27B 90.1(3) . . ?
F7B Cr7B F6B 84.1(2) . . ?
F7B Cr7B O22B 177.7(3) . . ?
F7B Cr7B O24B 89.7(3) . . ?
F7B Cr7B O25B 92.6(3) . . ?
F7B Cr7B O27B 93.9(3) . . ?
O22B Cr7B F6B 93.7(3) . . ?
O22B Cr7B O27B 86.1(3) . . ?
O24B Cr7B F6B 89.8(3) . . ?
O24B Cr7B O22B 90.3(3) . . ?
O24B Cr7B O27B 176.4(3) . . ?
O25B Cr7B F6B 176.6(3) . . ?
O25B Cr7B O22B 89.7(3) . . ?
O25B Cr7B O24B 90.6(3) . . ?
O25B Cr7B O27B 89.7(3) . . ?
F7B Cr8B O26B 91.3(3) . . ?
F7B Cr8B O28B 90.9(3) . . ?
F7B Cr8B O29B 177.9(3) . . ?
F7B Cr8B O31B 90.9(3) . . ?
F8B Cr8B F7B 88.1(2) . . ?
F8B Cr8B O26B 178.3(4) . . ?
F8B Cr8B O28B 87.5(3) . . ?
F8B Cr8B O29B 92.4(3) . . ?
F8B Cr8B O31B 90.5(3) . . ?
O26B Cr8B O28B 94.1(4) . . ?
O26B Cr8B O29B 88.3(3) . . ?
O26B Cr8B O31B 87.9(4) . . ?
O28B Cr8B O29B 87.1(3) . . ?
O28B Cr8B O31B 177.2(3) . . ?
O29B Cr8B O31B 91.1(4) . . ?
Cr1A F1A Cr2A 124.5(3) . . ?
Cr2A F2A Cr3A 121.6(3) . . ?
Cr3A F3A Cr4A 122.2(3) . . ?
Cr5A F4A Cr4A 121.6(3) . . ?
Cr6A F5A Cr5A 121.2(3) . . ?
Cr6A F6A Cr7A 121.1(3) . . ?
Cr8A F7A Cr7A 122.2(3) . . ?
Cr1A F8A Cr8A 123.8(3) . . ?
Cr2B F1B Cr1B 120.5(3) . . ?
Cr3B F2B Cr2B 122.0(3) . . ?
Cr4B F3B Cr3B 123.2(3) . . ?
Cr5B F4B Cr4B 124.6(3) . . ?
Cr5B F5B Cr6B 123.1(3) . . ?
Cr6B F6B Cr7B 121.9(3) . . ?
Cr8B F7B Cr7B 121.6(3) . . ?
Cr8B F8B Cr1B 121.1(3) . . ?
C1A O1A Cr1A 131.2(6) . . ?
C1A O2A Cr2A 136.4(7) . . ?
O1A C1A C2A 117.1(8) . . ?
O2A C1A O1A 124.7(8) . . ?
O2A C1A C2A 118.2(9) . . ?
C1A C2A H2A 108.1 . . ?
C3A C2A C1A 109.6(9) . . ?
C3A C2A H2A 108.1 . . ?
C5A C2A C1A 109.4(9) . . ?
C5A C2A H2A 108.1 . . ?
C5A C2A C3A 113.5(11) . . ?
C2A C3A H3AA 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
C4A C3A C2A 113.4(14) . . ?
C4A C3A H3AA 108.9 . . ?
C4A C3A H3AB 108.9 . . ?
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 108.7 . . ?
C2A C5A H5AB 108.7 . . ?
H5AA C5A H5AB 107.6 . . ?
C6A C5A C2A 114.4(13) . . ?
C6A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C7A O3A Cr1A 134.2(6) . . ?
C7A O4A Cr2A 132.0(7) . . ?
O3A C7A O4A 125.8(9) . . ?
O3A C7A C8A 115.8(12) . . ?
O3A C7A C8E 118.7(15) . . ?
O4A C7A C8A 118.2(13) . . ?
O4A C7A C8E 115.5(15) . . ?
C7A C8A H8A 109.1 . . ?
C9A C8A C7A 111.0(14) . . ?
C9A C8A H8A 109.1 . . ?
C9A C8A C11A 112.3(18) . . ?
C11A C8A C7A 106.2(16) . . ?
C11A C8A H8A 109.1 . . ?
C8A C9A H9AA 107.8 . . ?
C8A C9A H9AB 107.8 . . ?
H9AA C9A H9AB 107.1 . . ?
C10A C9A C8A 118(2) . . ?
C10A C9A H9AA 107.8 . . ?
C10A C9A H9AB 107.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 108.8 . . ?
C8A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A C8A 114.0(19) . . ?
C12A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C13A O5A Cr2A 127.2(7) . . ?
C13A O6A Cr3A 134.5(6) . . ?
O5A C13A C14A 117.4(9) . . ?
O6A C13A O5A 127.0(8) . . ?
O6A C13A C14A 115.5(8) . . ?
C13A C14A H14A 109.2 . . ?
C13A C14A C15A 111.1(9) . . ?
C13A C14A C17A 108.3(9) . . ?
C15A C14A H14A 109.2 . . ?
C17A C14A H14A 109.2 . . ?
C17A C14A C15A 109.8(9) . . ?
C14A C15A H15A 108.5 . . ?
C14A C15A H15B 108.5 . . ?
H15A C15A H15B 107.5 . . ?
C16A C15A C14A 114.9(12) . . ?
C16A C15A H15A 108.5 . . ?
C16A C15A H15B 108.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 108.7 . . ?
C14A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C18A C17A C14A 114.4(10) . . ?
C18A C17A H17A 108.7 . . ?
C18A C17A H17B 108.7 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C19A O7A Cr2A 134.4(6) . . ?
C19A O8A Cr3A 128.8(6) . . ?
O7A C19A O8A 125.2(8) . . ?
O7A C19A C20A 118.1(8) . . ?
O8A C19A C20A 116.7(8) . . ?
C19A C20A H20A 109.1 . . ?
C19A C20A C21A 109.5(8) . . ?
C19A C20A C23A 108.7(8) . . ?
C21A C20A H20A 109.1 . . ?
C21A C20A C23A 111.3(9) . . ?
C23A C20A H20A 109.1 . . ?
C20A C21A H21A 108.4 . . ?
C20A C21A H21B 108.4 . . ?
H21A C21A H21B 107.5 . . ?
C22A C21A C20A 115.4(10) . . ?
C22A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 108.8 . . ?
C20A C23A H23B 108.8 . . ?
H23A C23A H23B 107.7 . . ?
C24A C23A C20A 113.8(10) . . ?
C24A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C25A O9A Cr3A 134.0(6) . . ?
C25A O10A Cr4A 132.7(6) . . ?
O9A C25A C26A 115.4(9) . . ?
O9A C25A C26E 122.9(15) . . ?
O10A C25A O9A 125.0(8) . . ?
O10A C25A C26A 119.3(9) . . ?
O10A C25A C26E 111.0(14) . . ?
C25A C26A H26A 108.0 . . ?
C27A C26A C25A 110.0(10) . . ?
C27A C26A H26A 108.0 . . ?
C29A C26A C25A 109.4(11) . . ?
C29A C26A H26A 108.0 . . ?
C29A C26A C27A 113.4(14) . . ?
C26A C27A H27A 109.0 . . ?
C26A C27A H27B 109.0 . . ?
H27A C27A H27B 107.8 . . ?
C28A C27A C26A 113.1(13) . . ?
C28A C27A H27A 109.0 . . ?
C28A C27A H27B 109.0 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 108.3 . . ?
C26A C29A H29B 108.3 . . ?
H29A C29A H29B 107.4 . . ?
C30A C29A C26A 115.8(14) . . ?
C30A C29A H29A 108.3 . . ?
C30A C29A H29B 108.3 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C31A O11A Cr3A 135.3(6) . . ?
C31A O12A Cr4A 129.8(6) . . ?
O11A C31A C32A 115.9(8) . . ?
O12A C31A O11A 126.5(8) . . ?
O12A C31A C32A 117.6(8) . . ?
C31A C32A H32A 108.2 . . ?
C31A C32A H32B 107.8 . . ?
C31A C32A C33A 107.2(10) . . ?
C31A C32A C35E 107.0(15) . . ?
C33A C32A H32A 108.2 . . ?
C35A C32A C31A 111.1(11) . . ?
C35A C32A H32A 108.2 . . ?
C35A C32A C33A 113.8(11) . . ?
C33E C32A C31A 115.1(14) . . ?
C33E C32A H32B 107.8 . . ?
C33E C32A C35E 111.0(15) . . ?
C35E C32A H32B 107.8 . . ?
C32A C33A H33A 108.6 . . ?
C32A C33A H33B 108.6 . . ?
H33A C33A H33B 107.6 . . ?
C34A C33A C32A 114.7(13) . . ?
C34A C33A H33A 108.6 . . ?
C34A C33A H33B 108.6 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 108.4 . . ?
C32A C35A H35B 108.4 . . ?
H35A C35A H35B 107.4 . . ?
C36A C35A C32A 115.6(16) . . ?
C36A C35A H35A 108.4 . . ?
C36A C35A H35B 108.4 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C37A O13A Cr4A 131.0(6) . . ?
C37A O14A Cr5A 136.4(6) . . ?
O13A C37A O14A 125.8(8) . . ?
O13A C37A C38A 119.0(9) . . ?
O14A C37A C38A 115.3(8) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A C41A 112.5(9) . . ?
C39A C38A C37A 107.7(10) . . ?
C39A C38A H38A 109.5 . . ?
C39A C38A C41A 108.2(11) . . ?
C41A C38A H38A 109.5 . . ?
C38A C39A H39A 108.4 . . ?
C38A C39A H39B 108.4 . . ?
H39A C39A H39B 107.4 . . ?
C40A C39A C38A 115.6(13) . . ?
C40A C39A H39A 108.4 . . ?
C40A C39A H39B 108.4 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C41A H41A 108.6 . . ?
C38A C41A H41B 108.6 . . ?
H41A C41A H41B 107.5 . . ?
C42A C41A C38A 114.8(11) . . ?
C42A C41A H41A 108.6 . . ?
C42A C41A H41B 108.6 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C43A O15A Cr4A 134.9(6) . . ?
C43A O16A Cr5A 131.7(7) . . ?
O15A C43A O16A 125.1(9) . . ?
O15A C43A C44A 118.9(8) . . ?
O16A C43A C44A 115.8(8) . . ?
C43A C44A H44A 108.1 . . ?
C43A C44A C45A 110.6(8) . . ?
C43A C44A C47A 109.4(9) . . ?
C45A C44A H44A 108.1 . . ?
C45A C44A C47A 112.3(9) . . ?
C47A C44A H44A 108.1 . . ?
C44A C45A H45A 108.6 . . ?
C44A C45A H45B 108.6 . . ?
H45A C45A H45B 107.5 . . ?
C46A C45A C44A 114.8(10) . . ?
C46A C45A H45A 108.6 . . ?
C46A C45A H45B 108.6 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44A C47A H47A 108.4 . . ?
C44A C47A H47B 108.4 . . ?
H47A C47A H47B 107.5 . . ?
C48A C47A C44A 115.5(11) . . ?
C48A C47A H47A 108.4 . . ?
C48A C47A H47B 108.4 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C49A O17A Cr5A 128.6(7) . . ?
C49A O18A Cr6A 132.0(7) . . ?
O17A C49A O18A 126.8(9) . . ?
O17A C49A C50A 117.8(9) . . ?
O18A C49A C50A 115.4(9) . . ?
C49A C50A H50A 107.2 . . ?
C49A C50A C53A 107.0(9) . . ?
C51A C50A C49A 110.1(9) . . ?
C51A C50A H50A 107.2 . . ?
C51A C50A C53A 117.8(11) . . ?
C53A C50A H50A 107.2 . . ?
C50A C51A H51A 108.9 . . ?
C50A C51A H51B 108.9 . . ?
H51A C51A H51B 107.7 . . ?
C52A C51A C50A 113.6(12) . . ?
C52A C51A H51A 108.9 . . ?
C52A C51A H51B 108.9 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50A C53A H53A 108.4 . . ?
C50A C53A H53B 108.4 . . ?
H53A C53A H53B 107.5 . . ?
C54A C53A C50A 115.3(11) . . ?
C54A C53A H53A 108.4 . . ?
C54A C53A H53B 108.4 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C55A O19A Cr5A 136.3(7) . . ?
C55A O20A Cr6A 127.2(7) . . ?
O19A C55A O20A 123.8(9) . . ?
O19A C55A C56A 121.4(9) . . ?
O20A C55A C56A 114.4(9) . . ?
C55A C56A H56A 108.0 . . ?
C55A C56A C59A 110.1(10) . . ?
C57A C56A C55A 110.7(11) . . ?
C57A C56A H56A 108.0 . . ?
C57A C56A C59A 111.9(11) . . ?
C59A C56A H56A 108.0 . . ?
C56A C57A H57A 108.7 . . ?
C56A C57A H57B 108.7 . . ?
H57A C57A H57B 107.6 . . ?
C58A C57A C56A 114.0(13) . . ?
C58A C57A H57A 108.7 . . ?
C58A C57A H57B 108.7 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56A C59A H59A 108.2 . . ?
C56A C59A H59B 108.2 . . ?
H59A C59A H59B 107.4 . . ?
C60A C59A C56A 116.2(12) . . ?
C60A C59A H59A 108.2 . . ?
C60A C59A H59B 108.2 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C61A O21A Cr6A 129.2(7) . . ?
C61A O22A Cr7A 131.6(6) . . ?
O21A C61A O22A 124.6(8) . . ?
O21A C61A C62A 117.6(8) . . ?
O22A C61A C62A 117.8(8) . . ?
C61A C62A H62A 107.0 . . ?
C63A C62A C61A 109.1(9) . . ?
C63A C62A H62A 107.0 . . ?
C65A C62A C61A 112.3(9) . . ?
C65A C62A H62A 107.0 . . ?
C65A C62A C63A 114.2(10) . . ?
C62A C63A H63A 108.4 . . ?
C62A C63A H63B 108.4 . . ?
H63A C63A H63B 107.4 . . ?
C64A C63A C62A 115.7(11) . . ?
C64A C63A H63A 108.4 . . ?
C64A C63A H63B 108.4 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 108.5 . . ?
C62A C65A H65B 108.5 . . ?
H65A C65A H65B 107.5 . . ?
C66A C65A C62A 115.2(10) . . ?
C66A C65A H65A 108.5 . . ?
C66A C65A H65B 108.5 . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67A O23A Cr6A 133.0(6) . . ?
C67A O24A Cr7A 126.3(7) . . ?
O23A C67A O24A 125.7(9) . . ?
O23A C67A C68A 116.1(8) . . ?
O24A C67A C68A 118.0(9) . . ?
C67A C68A H68A 107.4 . . ?
C67A C68A C69A 112.0(9) . . ?
C67A C68A C71A 107.6(11) . . ?
C69A C68A H68A 107.4 . . ?
C71A C68A H68A 107.4 . . ?
C71A C68A C69A 114.7(12) . . ?
C68A C69A H69A 107.8 . . ?
C68A C69A H69B 107.8 . . ?
H69A C69A H69B 107.2 . . ?
C70A C69A C68A 117.9(13) . . ?
C70A C69A H69A 107.8 . . ?
C70A C69A H69B 107.8 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68A C71A H71A 108.2 . . ?
C68A C71A H71B 108.2 . . ?
H71A C71A H71B 107.3 . . ?
C72A C71A C68A 116.5(14) . . ?
C72A C71A H71A 108.2 . . ?
C72A C71A H71B 108.2 . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C73A O25A Cr7A 128.2(6) . . ?
C73A O26A Cr8A 132.7(6) . . ?
O25A C73A O26A 126.2(8) . . ?
O25A C73A C74A 115.4(8) . . ?
O26A C73A C74A 118.4(8) . . ?
C73A C74A H74A 108.8 . . ?
C73A C74A C77A 107.4(10) . . ?
C75A C74A C73A 109.9(10) . . ?
C75A C74A H74A 108.8 . . ?
C75A C74A C77A 113.1(12) . . ?
C77A C74A H74A 108.8 . . ?
C74A C75A H75A 108.6 . . ?
C74A C75A H75B 108.6 . . ?
H75A C75A H75B 107.5 . . ?
C76A C75A C74A 114.8(13) . . ?
C76A C75A H75A 108.6 . . ?
C76A C75A H75B 108.6 . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76B 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C74A C77A H77A 108.5 . . ?
C74A C77A H77B 108.5 . . ?
H77A C77A H77B 107.5 . . ?
C78A C77A C74A 115.2(15) . . ?
C78A C77A H77A 108.5 . . ?
C78A C77A H77B 108.5 . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C79A O27A Cr7A 134.7(6) . . ?
C79A O28A Cr8A 128.3(6) . . ?
O27A C79A C80A 116.9(8) . . ?
O28A C79A O27A 125.4(8) . . ?
O28A C79A C80A 117.7(8) . . ?
C79A C80A H80A 109.3 . . ?
C79A C80A H80B 105.2 . . ?
C79A C80A C81A 109.4(11) . . ?
C79A C80A C83A 110.3(12) . . ?
C79A C80A C81E 108.1(14) . . ?
C79A C80A C83E 117.2(15) . . ?
C81A C80A H80A 109.3 . . ?
C81A C80A C83A 109.3(13) . . ?
C83A C80A H80A 109.3 . . ?
C81E C80A H80B 105.2 . . ?
C83E C80A H80B 105.2 . . ?
C83E C80A C81E 114.8(15) . . ?
C80A C81A H81A 109.3 . . ?
C80A C81A H81B 109.3 . . ?
H81A C81A H81B 108.0 . . ?
C82A C81A C80A 111.5(19) . . ?
C82A C81A H81A 109.3 . . ?
C82A C81A H81B 109.3 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C80A C83A H83A 107.5 . . ?
C80A C83A H83B 107.5 . . ?
H83A C83A H83B 107.0 . . ?
C84A C83A C80A 119.4(18) . . ?
C84A C83A H83A 107.5 . . ?
C84A C83A H83B 107.5 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C85A O29A Cr8A 130.6(6) . . ?
C85A O30A Cr1A 135.6(7) . . ?
O29A C85A C86A 117.5(8) . . ?
O30A C85A O29A 125.6(8) . . ?
O30A C85A C86A 116.9(8) . . ?
C85A C86A H86A 107.8 . . ?
C85A C86A C87A 109.7(9) . . ?
C87A C86A H86A 107.8 . . ?
C89A C86A C85A 108.6(9) . . ?
C89A C86A H86A 107.8 . . ?
C89A C86A C87A 114.9(10) . . ?
C86A C87A H87A 108.8 . . ?
C86A C87A H87B 108.8 . . ?
H87A C87A H87B 107.7 . . ?
C88A C87A C86A 113.7(12) . . ?
C88A C87A H87A 108.8 . . ?
C88A C87A H87B 108.8 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C86A C89A H89A 108.8 . . ?
C86A C89A H89B 108.8 . . ?
H89A C89A H89B 107.7 . . ?
C90A C89A C86A 113.8(12) . . ?
C90A C89A H89A 108.8 . . ?
C90A C89A H89B 108.8 . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C91A O31A Cr8A 134.6(7) . . ?
C91A O32A Cr1A 131.3(7) . . ?
O31A C91A C92A 118.3(9) . . ?
O32A C91A O31A 124.7(9) . . ?
O32A C91A C92A 117.0(9) . . ?
C91A C92A H92A 107.6 . . ?
C91A C92A C95A 112.1(9) . . ?
C93A C92A C91A 109.8(10) . . ?
C93A C92A H92A 107.6 . . ?
C93A C92A C95A 111.7(10) . . ?
C95A C92A H92A 107.6 . . ?
C92A C93A H93A 108.5 . . ?
C92A C93A H93B 108.5 . . ?
H93A C93A H93B 107.5 . . ?
C94A C93A C92A 115.2(11) . . ?
C94A C93A H93A 108.5 . . ?
C94A C93A H93B 108.5 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C92A C95A H95A 108.1 . . ?
C92A C95A H95B 108.1 . . ?
H95A C95A H95B 107.3 . . ?
C96A C95A C92A 116.7(12) . . ?
C96A C95A H95A 108.1 . . ?
C96A C95A H95B 108.1 . . ?
C95A C96A H96A 109.5 . . ?
C95A C96A H96B 109.5 . . ?
C95A C96A H96C 109.5 . . ?
H96A C96A H96B 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
C1B O1B Cr1B 129.0(7) . . ?
C1B O2B Cr2B 134.5(7) . . ?
O1B C1B O2B 125.0(9) . . ?
O1B C1B C2B 117.3(9) . . ?
O2B C1B C2B 117.6(9) . . ?
C1B C2B H2B 107.2 . . ?
C1B C2B C5B 108.5(9) . . ?
C3B C2B C1B 111.7(9) . . ?
C3B C2B H2B 107.2 . . ?
C3B C2B C5B 114.6(10) . . ?
C5B C2B H2B 107.2 . . ?
C2B C3B H3BA 109.0 . . ?
C2B C3B H3BB 109.0 . . ?
H3BA C3B H3BB 107.8 . . ?
C4B C3B C2B 112.8(10) . . ?
C4B C3B H3BA 109.0 . . ?
C4B C3B H3BB 109.0 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 108.5 . . ?
C2B C5B H5BB 108.5 . . ?
H5BA C5B H5BB 107.5 . . ?
C6B C5B C2B 115.2(12) . . ?
C6B C5B H5BA 108.5 . . ?
C6B C5B H5BB 108.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C7B O3B Cr1B 134.5(7) . . ?
C7B O4B Cr2B 128.6(7) . . ?
O3B C7B O4B 125.3(9) . . ?
O3B C7B C8B 119.0(9) . . ?
O4B C7B C8B 115.6(9) . . ?
C7B C8B H8B 104.5 . . ?
C7B C8B C11B 109.3(9) . . ?
C9B C8B C7B 111.3(9) . . ?
C9B C8B H8B 104.5 . . ?
C9B C8B C11B 121.0(12) . . ?
C11B C8B H8B 104.5 . . ?
C8B C9B H9BA 107.7 . . ?
C8B C9B H9BB 107.7 . . ?
H9BA C9B H9BB 107.1 . . ?
C10B C9B C8B 118.6(12) . . ?
C10B C9B H9BA 107.7 . . ?
C10B C9B H9BB 107.7 . . ?
C9B C10B H10G 109.5 . . ?
C9B C10B H10H 109.5 . . ?
C9B C10B H10I 109.5 . . ?
H10G C10B H10H 109.5 . . ?
H10G C10B H10I 109.5 . . ?
H10H C10B H10I 109.5 . . ?
C8B C11B H11E 108.4 . . ?
C8B C11B H11F 108.4 . . ?
H11E C11B H11F 107.5 . . ?
C12B C11B C8B 115.4(13) . . ?
C12B C11B H11E 108.4 . . ?
C12B C11B H11F 108.4 . . ?
C11B C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
C11B C12B H12I 109.5 . . ?
H12G C12B H12H 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C13B O5B Cr2B 128.4(7) . . ?
C13B O6B Cr3B 131.8(6) . . ?
O5B C13B C14B 115.5(9) . . ?
O6B C13B O5B 126.9(9) . . ?
O6B C13B C14B 117.6(9) . . ?
C13B C14B H14B 106.5 . . ?
C15B C14B C13B 109.2(10) . . ?
C15B C14B H14B 106.5 . . ?
C15B C14B C17B 114.1(11) . . ?
C17B C14B C13B 113.5(11) . . ?
C17B C14B H14B 106.5 . . ?
C14B C15B H15C 107.9 . . ?
C14B C15B H15D 107.9 . . ?
H15C C15B H15D 107.2 . . ?
C16B C15B C14B 117.7(14) . . ?
C16B C15B H15C 107.9 . . ?
C16B C15B H15D 107.9 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17C 108.0 . . ?
C14B C17B H17D 108.0 . . ?
H17C C17B H17D 107.3 . . ?
C18B C17B C14B 117.1(14) . . ?
C18B C17B H17C 108.0 . . ?
C18B C17B H17D 108.0 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C19B O7B Cr2B 135.0(7) . . ?
C19B O8B Cr3B 128.2(7) . . ?
O7B C19B O8B 124.5(9) . . ?
O7B C19B C20B 116.7(11) . . ?
O7B C19B C20C 121(2) . . ?
O8B C19B C20B 118.7(12) . . ?
O8B C19B C20C 114.3(19) . . ?
C19B C20B H20B 107.5 . . ?
C21B C20B C19B 112.8(14) . . ?
C21B C20B H20B 107.5 . . ?
C23B C20B C19B 109.8(13) . . ?
C23B C20B H20B 107.5 . . ?
C23B C20B C21B 111.4(15) . . ?
C20B C21B H21C 108.0 . . ?
C20B C21B H21D 108.0 . . ?
H21C C21B H21D 107.2 . . ?
C22B C21B C20B 117.3(17) . . ?
C22B C21B H21C 108.0 . . ?
C22B C21B H21D 108.0 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23C 107.8 . . ?
C20B C23B H23D 107.8 . . ?
H23C C23B H23D 107.1 . . ?
C24B C23B C20B 118.2(17) . . ?
C24B C23B H23C 107.8 . . ?
C24B C23B H23D 107.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25B O9B Cr3B 127.1(7) . . ?
C25B O10B Cr4B 134.3(7) . . ?
O9B C25B O10B 127.3(9) . . ?
O9B C25B C26B 116.0(9) . . ?
O10B C25B C26B 116.5(9) . . ?
C25B C26B H26B 106.5 . . ?
C27B C26B C25B 109.2(10) . . ?
C27B C26B H26B 106.5 . . ?
C29B C26B C25B 111.0(10) . . ?
C29B C26B H26B 106.5 . . ?
C29B C26B C27B 116.6(13) . . ?
C26B C27B H27E 108.5 . . ?
C26B C27B H27F 108.5 . . ?
H27E C27B H27F 107.5 . . ?
C28B C27B C26B 115.2(15) . . ?
C28B C27B H27E 108.5 . . ?
C28B C27B H27F 108.5 . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C26B C29B H29E 108.0 . . ?
C26B C29B H29F 108.0 . . ?
H29E C29B H29F 107.3 . . ?
C30B C29B C26B 117.0(16) . . ?
C30B C29B H29E 108.0 . . ?
C30B C29B H29F 108.0 . . ?
C29B C30B H30G 109.5 . . ?
C29B C30B H30H 109.5 . . ?
C29B C30B H30I 109.5 . . ?
H30G C30B H30H 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C31B O11B Cr3B 134.0(7) . . ?
C31B O12B Cr4B 130.1(7) . . ?
O11B C31B O12B 125.0(9) . . ?
O11B C31B C32B 120.0(10) . . ?
O12B C31B C32B 115.0(9) . . ?
C31B C32B H32C 99.9 . . ?
C33B C32B C31B 114.3(10) . . ?
C33B C32B H32C 99.9 . . ?
C35B C32B C31B 114.4(10) . . ?
C35B C32B H32C 99.9 . . ?
C35B C32B C33B 122.5(11) . . ?
C32B C33B H33E 106.6 . . ?
C32B C33B H33F 106.6 . . ?
H33E C33B H33F 106.5 . . ?
C34B C33B C32B 123.1(14) . . ?
C34B C33B H33E 106.6 . . ?
C34B C33B H33F 106.6 . . ?
C33B C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
C33B C34B H34I 109.5 . . ?
H34G C34B H34H 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C32B C35B H35E 104.4 . . ?
C32B C35B H35F 104.4 . . ?
H35E C35B H35F 105.6 . . ?
C36B C35B C32B 131.5(15) . . ?
C36B C35B H35E 104.4 . . ?
C36B C35B H35F 104.4 . . ?
C35B C36B H36G 109.5 . . ?
C35B C36B H36H 109.5 . . ?
C35B C36B H36I 109.5 . . ?
H36G C36B H36H 109.5 . . ?
H36G C36B H36I 109.5 . . ?
H36H C36B H36I 109.5 . . ?
C37B O13B Cr4B 131.2(7) . . ?
C37B O14B Cr5B 132.0(7) . . ?
O13B C37B O14B 126.8(9) . . ?
O13B C37B C38B 115.3(8) . . ?
O14B C37B C38B 117.9(9) . . ?
C37B C38B H38B 108.6 . . ?
C37B C38B C39B 110.2(9) . . ?
C39B C38B H38B 108.6 . . ?
C41B C38B C37B 110.1(10) . . ?
C41B C38B H38B 108.6 . . ?
C41B C38B C39B 110.6(11) . . ?
C38B C39B H39C 108.9 . . ?
C38B C39B H39D 108.9 . . ?
H39C C39B H39D 107.7 . . ?
C40B C39B C38B 113.4(12) . . ?
C40B C39B H39C 108.9 . . ?
C40B C39B H39D 108.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38B C41B H41C 108.6 . . ?
C38B C41B H41D 108.6 . . ?
H41C C41B H41D 107.5 . . ?
C42B C41B C38B 114.9(14) . . ?
C42B C41B H41C 108.6 . . ?
C42B C41B H41D 108.6 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C43B O15B Cr4B 134.5(6) . . ?
C43B O16B Cr5B 128.7(6) . . ?
O15B C43B O16B 126.9(9) . . ?
O15B C43B C44B 116.2(8) . . ?
O16B C43B C44B 116.7(8) . . ?
C43B C44B H44B 106.3 . . ?
C45B C44B C43B 112.2(9) . . ?
C45B C44B H44B 106.3 . . ?
C45B C44B C47B 113.9(10) . . ?
C47B C44B C43B 111.2(9) . . ?
C47B C44B H44B 106.3 . . ?
C44B C45B H45C 108.5 . . ?
C44B C45B H45D 108.5 . . ?
H45C C45B H45D 107.5 . . ?
C46B C45B C44B 115.0(12) . . ?
C46B C45B H45C 108.5 . . ?
C46B C45B H45D 108.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C44B C47B H47C 108.6 . . ?
C44B C47B H47D 108.6 . . ?
H47C C47B H47D 107.6 . . ?
C48B C47B C44B 114.5(11) . . ?
C48B C47B H47C 108.6 . . ?
C48B C47B H47D 108.6 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C49B O17B Cr5B 127.0(7) . . ?
C49B O18B Cr6B 135.3(6) . . ?
O17B C49B C50B 117.9(8) . . ?
O18B C49B O17B 125.2(8) . . ?
O18B C49B C50B 116.8(8) . . ?
C49B C50B H50B 108.2 . . ?
C49B C50B C51B 108.9(9) . . ?
C49B C50B C53B 110.7(8) . . ?
C51B C50B H50B 108.2 . . ?
C53B C50B H50B 108.2 . . ?
C53B C50B C51B 112.4(9) . . ?
C50B C51B H51C 108.7 . . ?
C50B C51B H51D 108.7 . . ?
H51C C51B H51D 107.6 . . ?
C52B C51B C50B 114.3(10) . . ?
C52B C51B H51C 108.7 . . ?
C52B C51B H51D 108.7 . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C50B C53B H53C 108.4 . . ?
C50B C53B H53D 108.4 . . ?
H53C C53B H53D 107.4 . . ?
C54B C53B C50B 115.6(10) . . ?
C54B C53B H53C 108.4 . . ?
C54B C53B H53D 108.4 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C55B O19B Cr5B 133.5(6) . . ?
C55B O20B Cr6B 126.3(6) . . ?
O19B C55B O20B 126.4(8) . . ?
O19B C55B C56B 117.7(8) . . ?
O20B C55B C56B 115.8(8) . . ?
C55B C56B H56B 108.9 . . ?
C55B C56B C57B 108.0(8) . . ?
C55B C56B C59B 111.3(8) . . ?
C57B C56B H56B 108.9 . . ?
C59B C56B H56B 108.9 . . ?
C59B C56B C57B 110.8(9) . . ?
C56B C57B H57C 108.6 . . ?
C56B C57B H57D 108.6 . . ?
H57C C57B H57D 107.6 . . ?
C58B C57B C56B 114.7(10) . . ?
C58B C57B H57C 108.6 . . ?
C58B C57B H57D 108.6 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C56B C59B H59C 108.8 . . ?
C56B C59B H59D 108.8 . . ?
H59C C59B H59D 107.7 . . ?
C60B C59B C56B 114.0(10) . . ?
C60B C59B H59C 108.8 . . ?
C60B C59B H59D 108.8 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61B O21B Cr6B 132.4(6) . . ?
C61B O22B Cr7B 133.0(6) . . ?
O21B C61B O22B 125.5(8) . . ?
O21B C61B C62B 115.6(8) . . ?
O22B C61B C62B 118.8(8) . . ?
C61B C62B H62B 109.2 . . ?
C61B C62B C63B 109.9(9) . . ?
C63B C62B H62B 109.2 . . ?
C65B C62B C61B 110.1(8) . . ?
C65B C62B H62B 109.2 . . ?
C65B C62B C63B 109.2(10) . . ?
C62B C63B H63C 108.5 . . ?
C62B C63B H63D 108.5 . . ?
H63C C63B H63D 107.5 . . ?
C64B C63B C62B 115.2(11) . . ?
C64B C63B H63C 108.5 . . ?
C64B C63B H63D 108.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65C 109.2 . . ?
C62B C65B H65D 109.2 . . ?
H65C C65B H65D 107.9 . . ?
C66B C65B C62B 112.0(10) . . ?
C66B C65B H65C 109.2 . . ?
C66B C65B H65D 109.2 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C67B O23B Cr6B 134.1(7) . . ?
C67B O24B Cr7B 128.7(7) . . ?
O23B C67B C68B 113.1(9) . . ?
O24B C67B O23B 127.8(9) . . ?
O24B C67B C68B 119.1(9) . . ?
C67B C68B H68B 107.1 . . ?
C69B C68B C67B 107.4(11) . . ?
C69B C68B H68B 107.1 . . ?
C69B C68B C71B 115.1(12) . . ?
C71B C68B C67B 112.7(11) . . ?
C71B C68B H68B 107.1 . . ?
C68B C69B H69C 108.5 . . ?
C68B C69B H69D 108.5 . . ?
H69C C69B H69D 107.5 . . ?
C70B C69B C68B 115.1(14) . . ?
C70B C69B H69C 108.5 . . ?
C70B C69B H69D 108.5 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68B C71B H71C 109.0 . . ?
C68B C71B H71D 109.0 . . ?
H71C C71B H71D 107.8 . . ?
C72B C71B C68B 112.7(14) . . ?
C72B C71B H71C 109.0 . . ?
C72B C71B H71D 109.0 . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C73B O25B Cr7B 130.7(6) . . ?
C73B O26B Cr8B 138.4(7) . . ?
O25B C73B C74B 118.8(10) . . ?
O25B C73B C74C 109.2(14) . . ?
O26B C73B O25B 124.3(8) . . ?
O26B C73B C74B 116.9(10) . . ?
O26B C73B C74C 120.4(17) . . ?
C73B C74B H74B 109.2 . . ?
C73B C74B C75B 106.6(11) . . ?
C73B C74B C77B 112.2(12) . . ?
C75B C74B H74B 109.2 . . ?
C77B C74B H74B 109.2 . . ?
C77B C74B C75B 110.4(12) . . ?
C74B C75B H75C 109.4 . . ?
C74B C75B H75D 109.4 . . ?
H75C C75B H75D 108.0 . . ?
C76B C75B C74B 111.4(14) . . ?
C76B C75B H75C 109.4 . . ?
C76B C75B H75D 109.4 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76E 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C74B C77B H77C 108.4 . . ?
C74B C77B H77D 108.4 . . ?
H77C C77B H77D 107.4 . . ?
C78B C77B C74B 115.7(14) . . ?
C78B C77B H77C 108.4 . . ?
C78B C77B H77D 108.4 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C79B O27B Cr7B 134.2(6) . . ?
C79B O28B Cr8B 132.7(7) . . ?
O27B C79B C80B 117.6(8) . . ?
O28B C79B O27B 124.2(9) . . ?
O28B C79B C80B 118.2(8) . . ?
C79B C80B H80C 107.2 . . ?
C79B C80B C81B 114.3(9) . . ?
C79B C80B C83B 109.6(9) . . ?
C81B C80B H80C 107.2 . . ?
C81B C80B C83B 111.1(9) . . ?
C83B C80B H80C 107.2 . . ?
C80B C81B H81E 108.3 . . ?
C80B C81B H81F 108.3 . . ?
H81E C81B H81F 107.4 . . ?
C82B C81B C80B 115.9(11) . . ?
C82B C81B H81E 108.3 . . ?
C82B C81B H81F 108.3 . . ?
C81B C82B H82G 109.5 . . ?
C81B C82B H82H 109.5 . . ?
C81B C82B H82I 109.5 . . ?
H82G C82B H82H 109.5 . . ?
H82G C82B H82I 109.5 . . ?
H82H C82B H82I 109.5 . . ?
C80B C83B H83E 108.3 . . ?
C80B C83B H83F 108.3 . . ?
H83E C83B H83F 107.4 . . ?
C84B C83B C80B 116.1(11) . . ?
C84B C83B H83E 108.3 . . ?
C84B C83B H83F 108.3 . . ?
C83B C84B H84G 109.5 . . ?
C83B C84B H84H 109.5 . . ?
C83B C84B H84I 109.5 . . ?
H84G C84B H84H 109.5 . . ?
H84G C84B H84I 109.5 . . ?
H84H C84B H84I 109.5 . . ?
C85B O29B Cr8B 130.0(7) . . ?
C85B O30B Cr1B 133.2(6) . . ?
O29B C85B O30B 125.2(9) . . ?
O29B C85B C86B 116.7(8) . . ?
O30B C85B C86B 118.0(8) . . ?
C85B C86B H86B 107.8 . . ?
C87B C86B C85B 111.2(9) . . ?
C87B C86B H86B 107.8 . . ?
C87B C86B C89B 112.0(11) . . ?
C89B C86B C85B 110.1(10) . . ?
C89B C86B H86B 107.8 . . ?
C86B C87B H87C 108.6 . . ?
C86B C87B H87D 108.6 . . ?
H87C C87B H87D 107.6 . . ?
C88B C87B C86B 114.6(12) . . ?
C88B C87B H87C 108.6 . . ?
C88B C87B H87D 108.6 . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C86B C89B H89C 107.9 . . ?
C86B C89B H89D 107.9 . . ?
H89C C89B H89D 107.2 . . ?
C90B C89B C86B 117.6(14) . . ?
C90B C89B H89C 107.9 . . ?
C90B C89B H89D 107.9 . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C91B O31B Cr8B 135.5(7) . . ?
C91B O32B Cr1B 128.7(7) . . ?
O31B C91B C92B 118.2(11) . . ?
O31B C91B C92C 117(3) . . ?
O32B C91B O31B 124.8(10) . . ?
O32B C91B C92B 116.4(11) . . ?
O32B C91B C92C 118(3) . . ?
C91B C92B H92B 107.3 . . ?
C91B C92B C95B 109.2(13) . . ?
C93B C92B C91B 111.5(13) . . ?
C93B C92B H92B 107.3 . . ?
C93B C92B C95B 114.0(15) . . ?
C95B C92B H92B 107.3 . . ?
C92B C93B H93C 108.4 . . ?
C92B C93B H93D 108.4 . . ?
H93C C93B H93D 107.4 . . ?
C94B C93B C92B 115.6(17) . . ?
C94B C93B H93C 108.4 . . ?
C94B C93B H93D 108.4 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C92B C95B H95C 108.7 . . ?
C92B C95B H95D 108.7 . . ?
H95C C95B H95D 107.6 . . ?
C96B C95B C92B 114.2(17) . . ?
C96B C95B H95C 108.7 . . ?
C96B C95B H95D 108.7 . . ?
C95B C96B H96D 109.5 . . ?
C95B C96B H96E 109.5 . . ?
C95B C96B H96F 109.5 . . ?
H96D C96B H96E 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
H1CA N1C H1CB 106.9 . . ?
C3C N1C H1CA 107.4 . . ?
C3C N1C H1CB 107.4 . . ?
C4C N1C H1CA 107.4 . . ?
C4C N1C H1CB 107.4 . . ?
C4C N1C C3C 119.6(11) . . ?
H1CC C1C H1CD 120.0 . . ?
C2C C1C H1CC 120.0 . . ?
C2C C1C H1CD 120.0 . . ?
C1C C2C H2C 109.0 . . ?
C1C C2C C3C 142(4) . . ?
C3C C2C H2C 109.0 . . ?
N1C C3C H3CA 108.7 . . ?
N1C C3C H3CB 108.7 . . ?
N1C C3C H3CC 107.3 . . ?
N1C C3C H3CD 107.3 . . ?
C2C C3C N1C 114.2(17) . . ?
C2C C3C H3CA 108.7 . . ?
C2C C3C H3CB 108.7 . . ?
H3CA C3C H3CB 107.6 . . ?
H3CC C3C H3CD 106.9 . . ?
C1 C3C N1C 120.3(19) . . ?
C1 C3C H3CC 107.3 . . ?
C1 C3C H3CD 107.3 . . ?
N1C C4C H4CA 108.1 . . ?
N1C C4C H4CB 108.1 . . ?
N1C C4C C5C 116.8(12) . . ?
H4CA C4C H4CB 107.3 . . ?
C5C C4C H4CA 108.1 . . ?
C5C C4C H4CB 108.1 . . ?
C4C C5C H5C 116.6 . . ?
C6C C5C C4C 126.8(18) . . ?
C6C C5C H5C 116.6 . . ?
C5C C6C H6CA 120.0 . . ?
C5C C6C H6CB 120.0 . . ?
H6CA C6C H6CB 120.0 . . ?
H1DA N1D H1DB 107.1 . . ?
C3D N1D H1DA 107.8 . . ?
C3D N1D H1DB 107.8 . . ?
C4D N1D H1DA 107.8 . . ?
C4D N1D H1DB 107.8 . . ?
C4D N1D C3D 118.0(18) . . ?
H1DC C1D H1DD 120.0 . . ?
C2D C1D H1DC 120.0 . . ?
C2D C1D H1DD 120.0 . . ?
C1D C2D H2D 115.1 . . ?
C1D C2D C3D 130(2) . . ?
C3D C2D H2D 115.1 . . ?
N1D C3D H3DA 108.3 . . ?
N1D C3D H3DB 108.3 . . ?
C2D C3D N1D 115.8(13) . . ?
C2D C3D H3DA 108.3 . . ?
C2D C3D H3DB 108.3 . . ?
H3DA C3D H3DB 107.4 . . ?
H3DC C3D H3DD 106.5 . . ?
N1E C3D H3DC 106.4 . . ?
N1E C3D H3DD 106.4 . . ?
N1E C3D C2E 124(3) . . ?
C2E C3D H3DC 106.4 . . ?
C2E C3D H3DD 106.4 . . ?
N1D C4D H4DA 108.5 . . ?
N1D C4D H4DB 108.5 . . ?
N1D C4D C5D 115(3) . . ?
H4DA C4D H4DB 107.5 . . ?
C5D C4D H4DA 108.5 . . ?
C5D C4D H4DB 108.5 . . ?
C4D C5D H5D 117.0 . . ?
C6D C5D C4D 126(3) . . ?
C6D C5D H5D 117.0 . . ?
C5D C6D H6DA 120.0 . . ?
C5D C6D H6DB 120.0 . . ?
H6DA C6D H6DB 120.0 . . ?
C32A C33E H33C 108.9 . . ?
C32A C33E H33D 108.9 . . ?
H33C C33E H33D 107.7 . . ?
C34E C33E C32A 113(2) . . ?
C34E C33E H33C 108.9 . . ?
C34E C33E H33D 108.9 . . ?
C33E C34E H34D 109.5 . . ?
C33E C34E H34E 109.5 . . ?
C33E C34E H34F 109.5 . . ?
H34D C34E H34E 109.5 . . ?
H34D C34E H34F 109.5 . . ?
H34E C34E H34F 109.5 . . ?
C32A C35E H35C 108.5 . . ?
C32A C35E H35D 108.5 . . ?
H35C C35E H35D 107.5 . . ?
C36E C35E C32A 115(3) . . ?
C36E C35E H35C 108.5 . . ?
C36E C35E H35D 108.5 . . ?
C35E C36E H36D 109.5 . . ?
C35E C36E H36E 109.5 . . ?
C35E C36E H36F 109.5 . . ?
H36D C36E H36E 109.5 . . ?
H36D C36E H36F 109.5 . . ?
H36E C36E H36F 109.5 . . ?
C25A C26E H26E 105.1 . . ?
C25A C26E C27E 117(2) . . ?
C25A C26E C29E 109(2) . . ?
C27E C26E H26E 105.1 . . ?
C29E C26E H26E 105.1 . . ?
C29E C26E C27E 114.3(18) . . ?
C26E C27E H27C 108.7 . . ?
C26E C27E H27D 108.7 . . ?
H27C C27E H27D 107.6 . . ?
C28E C27E C26E 114(2) . . ?
C28E C27E H27C 108.7 . . ?
C28E C27E H27D 108.7 . . ?
C27E C28E H28D 109.5 . . ?
C27E C28E H28E 109.5 . . ?
C27E C28E H28F 109.5 . . ?
H28D C28E H28E 109.5 . . ?
H28D C28E H28F 109.5 . . ?
H28E C28E H28F 109.5 . . ?
C26E C29E H29C 108.7 . . ?
C26E C29E H29D 108.7 . . ?
H29C C29E H29D 107.6 . . ?
C30E C29E C26E 114.1(19) . . ?
C30E C29E H29C 108.7 . . ?
C30E C29E H29D 108.7 . . ?
C29E C30E H30D 109.5 . . ?
C29E C30E H30E 109.5 . . ?
C29E C30E H30F 109.5 . . ?
H30D C30E H30E 109.5 . . ?
H30D C30E H30F 109.5 . . ?
H30E C30E H30F 109.5 . . ?
C7A C8E H8E 93.4 . . ?
C9E C8E C7A 115.0(15) . . ?
C9E C8E H8E 93.4 . . ?
C9E C8E C11E 126.7(17) . . ?
C11E C8E C7A 117.2(18) . . ?
C11E C8E H8E 93.4 . . ?
C8E C9E H9EA 107.5 . . ?
C8E C9E H9EB 107.5 . . ?
C8E C9E C10E 119(2) . . ?
H9EA C9E H9EB 107.0 . . ?
C10E C9E H9EA 107.5 . . ?
C10E C9E H9EB 107.5 . . ?
C9E C10E H10D 109.5 . . ?
C9E C10E H10E 109.5 . . ?
C9E C10E H10F 109.5 . . ?
H10D C10E H10E 109.5 . . ?
H10D C10E H10F 109.5 . . ?
H10E C10E H10F 109.5 . . ?
C8E C11E H11C 109.3 . . ?
C8E C11E H11D 109.3 . . ?
C8E C11E C12E 111.5(18) . . ?
H11C C11E H11D 108.0 . . ?
C12E C11E H11C 109.3 . . ?
C12E C11E H11D 109.3 . . ?
C11E C12E H12D 109.5 . . ?
C11E C12E H12E 109.5 . . ?
C11E C12E H12F 109.5 . . ?
H12D C12E H12E 109.5 . . ?
H12D C12E H12F 109.5 . . ?
H12E C12E H12F 109.5 . . ?
C91B C92C H92C 99.6 . . ?
C93C C92C C91B 123(3) . . ?
C93C C92C H92C 99.6 . . ?
C95C C92C C91B 116(4) . . ?
C95C C92C H92C 99.6 . . ?
C95C C92C C93C 113(2) . . ?
C92C C93C H93E 108.1 . . ?
C92C C93C H93F 108.1 . . ?
H93E C93C H93F 107.3 . . ?
C94C C93C C92C 117(2) . . ?
C94C C93C H93E 108.1 . . ?
C94C C93C H93F 108.1 . . ?
C93C C94C H94G 109.5 . . ?
C93C C94C H94H 109.5 . . ?
C93C C94C H94I 109.5 . . ?
H94G C94C H94H 109.5 . . ?
H94G C94C H94I 109.5 . . ?
H94H C94C H94I 109.5 . . ?
C92C C95C H95E 107.2 . . ?
C92C C95C H95F 107.2 . . ?
H95E C95C H95F 106.9 . . ?
C96C C95C C92C 120(2) . . ?
C96C C95C H95E 107.2 . . ?
C96C C95C H95F 107.2 . . ?
C95C C96C H96G 109.5 . . ?
C95C C96C H96H 109.5 . . ?
C95C C96C H96I 109.5 . . ?
H96G C96C H96H 109.5 . . ?
H96G C96C H96I 109.5 . . ?
H96H C96C H96I 109.5 . . ?
C73B C74C H74C 105.7 . . ?
C75C C74C C73B 125(3) . . ?
C75C C74C H74C 105.7 . . ?
C75C C74C C77C 109.1(17) . . ?
C77C C74C C73B 104(2) . . ?
C77C C74C H74C 105.7 . . ?
C74C C75C H75E 108.3 . . ?
C74C C75C H75F 108.3 . . ?
H75E C75C H75F 107.4 . . ?
C76C C75C C74C 116(2) . . ?
C76C C75C H75E 108.3 . . ?
C76C C75C H75F 108.3 . . ?
C75C C76C H76G 109.5 . . ?
C75C C76C H76H 109.5 . . ?
C75C C76C H76I 109.5 . . ?
H76G C76C H76H 109.5 . . ?
H76G C76C H76I 109.5 . . ?
H76H C76C H76I 109.5 . . ?
C74C C77C H77E 108.4 . . ?
C74C C77C H77F 108.4 . . ?
H77E C77C H77F 107.5 . . ?
C78C C77C C74C 116(2) . . ?
C78C C77C H77E 108.4 . . ?
C78C C77C H77F 108.4 . . ?
C77C C78C H78G 109.5 . . ?
C77C C78C H78H 109.5 . . ?
C77C C78C H78I 109.5 . . ?
H78G C78C H78H 109.5 . . ?
H78G C78C H78I 109.5 . . ?
H78H C78C H78I 109.5 . . ?
C19B C20C H20C 104.5 . . ?
C21C C20C C19B 111(3) . . ?
C21C C20C H20C 104.5 . . ?
C23C C20C C19B 115(2) . . ?
C23C C20C H20C 104.5 . . ?
C23C C20C C21C 115(2) . . ?
C20C C21C H21E 108.7 . . ?
C20C C21C H21F 108.7 . . ?
H21E C21C H21F 107.6 . . ?
C22C C21C C20C 114(2) . . ?
C22C C21C H21E 108.7 . . ?
C22C C21C H21F 108.7 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C20C C23C H23E 107.6 . . ?
C20C C23C H23F 107.6 . . ?
H23E C23C H23F 107.0 . . ?
C24C C23C C20C 119(2) . . ?
C24C C23C H23E 107.6 . . ?
C24C C23C H23F 107.6 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C3C C1 H1 112.9 . . ?
C2 C1 C3C 134(3) . . ?
C2 C1 H1 112.9 . . ?
C1 C2 H2F 120.0 . . ?
C1 C2 H2G 120.0 . . ?
H2F C2 H2G 120.0 . . ?
C6E C5E H5E 116.4 . . ?
C6E C5E C4E 127(4) . . ?
C4E C5E H5E 116.4 . . ?
C5E C6E H6EA 120.0 . . ?
C5E C6E H6EB 120.0 . . ?
H6EA C6E H6EB 120.0 . . ?
C5E C4E H4EA 103.3 . . ?
C5E C4E H4EB 103.3 . . ?
H4EA C4E H4EB 105.2 . . ?
N1E C4E C5E 135(10) . . ?
N1E C4E H4EA 103.3 . . ?
N1E C4E H4EB 103.3 . . ?
C3D N1E H1EA 106.5 . . ?
C3D N1E H1EB 106.5 . . ?
C4E N1E C3D 123(5) . . ?
C4E N1E H1EA 106.5 . . ?
C4E N1E H1EB 106.5 . . ?
H1EA N1E H1EB 106.5 . . ?
C3D C2E H2E 125.8 . . ?
C1E C2E C3D 108(6) . . ?
C1E C2E H2E 125.8 . . ?
C2E C1E H1EC 120.0 . . ?
C2E C1E H1ED 120.0 . . ?
H1EC C1E H1ED 120.0 . . ?
C80A C81E H81C 108.3 . . ?
C80A C81E H81D 108.3 . . ?
H81C C81E H81D 107.4 . . ?
C82E C81E C80A 116(2) . . ?
C82E C81E H81C 108.3 . . ?
C82E C81E H81D 108.3 . . ?
C81E C82E H82D 109.5 . . ?
C81E C82E H82E 109.5 . . ?
C81E C82E H82F 109.5 . . ?
H82D C82E H82E 109.5 . . ?
H82D C82E H82F 109.5 . . ?
H82E C82E H82F 109.5 . . ?
C80A C83E H83C 109.4 . . ?
C80A C83E H83D 109.4 . . ?
H83C C83E H83D 108.0 . . ?
C84E C83E C80A 111(2) . . ?
C84E C83E H83C 109.4 . . ?
C84E C83E H83D 109.4 . . ?
C83E C84E H84D 109.5 . . ?
C83E C84E H84E 109.5 . . ?
C83E C84E H84F 109.5 . . ?
H84D C84E H84E 109.5 . . ?
H84D C84E H84F 109.5 . . ?
H84E C84E H84F 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
Cr1A F1A 1.919(5) . ?
Cr1A F8A 1.918(6) . ?
Cr1A O1A 1.952(7) . ?
Cr1A O3A 1.965(8) . ?
Cr1A O30A 1.964(7) . ?
Cr1A O32A 1.944(8) . ?
Cr2A F1A 1.939(6) . ?
Cr2A F2A 1.936(6) . ?
Cr2A O2A 1.945(7) . ?
Cr2A O4A 1.953(7) . ?
Cr2A O5A 1.945(7) . ?
Cr2A O7A 1.973(7) . ?
Cr3A F2A 1.965(6) . ?
Cr3A F3A 1.921(5) . ?
Cr3A O6A 1.959(7) . ?
Cr3A O8A 1.947(7) . ?
Cr3A O9A 1.924(7) . ?
Cr3A O11A 1.951(7) . ?
Cr4A F3A 1.976(5) . ?
Cr4A F4A 1.959(6) . ?
Cr4A O10A 1.994(7) . ?
Cr4A O12A 1.975(7) . ?
Cr4A O13A 1.967(7) . ?
Cr4A O15A 1.977(7) . ?
Cr5A F4A 1.933(6) . ?
Cr5A F5A 1.945(6) . ?
Cr5A O14A 1.939(7) . ?
Cr5A O16A 1.951(8) . ?
Cr5A O17A 1.968(8) . ?
Cr5A O19A 1.988(8) . ?
Cr6A F5A 1.905(6) . ?
Cr6A F6A 1.920(6) . ?
Cr6A O18A 1.961(7) . ?
Cr6A O20A 1.952(8) . ?
Cr6A O21A 1.953(7) . ?
Cr6A O23A 1.972(7) . ?
Cr7A F6A 1.921(6) . ?
Cr7A F7A 1.928(6) . ?
Cr7A O22A 1.978(7) . ?
Cr7A O24A 1.952(7) . ?
Cr7A O25A 1.957(7) . ?
Cr7A O27A 1.974(7) . ?
Cr8A F7A 1.915(6) . ?
Cr8A F8A 1.923(6) . ?
Cr8A O26A 1.953(6) . ?
Cr8A O28A 1.958(7) . ?
Cr8A O29A 1.933(7) . ?
Cr8A O31A 1.970(7) . ?
Cr1B F1B 1.946(6) . ?
Cr1B F8B 1.952(6) . ?
Cr1B O1B 1.956(7) . ?
Cr1B O3B 1.971(8) . ?
Cr1B O30B 1.944(7) . ?
Cr1B O32B 1.952(8) . ?
Cr2B F1B 1.935(6) . ?
Cr2B F2B 1.936(6) . ?
Cr2B O2B 1.952(8) . ?
Cr2B O4B 1.963(7) . ?
Cr2B O5B 1.952(7) . ?
Cr2B O7B 1.975(7) . ?
Cr3B F2B 1.918(6) . ?
Cr3B F3B 1.925(5) . ?
Cr3B O6B 1.975(7) . ?
Cr3B O8B 1.952(8) . ?
Cr3B O9B 1.952(8) . ?
Cr3B O11B 1.969(8) . ?
Cr4B F3B 1.912(6) . ?
Cr4B F4B 1.920(5) . ?
Cr4B O10B 1.932(7) . ?
Cr4B O12B 1.954(8) . ?
Cr4B O13B 1.944(7) . ?
Cr4B O15B 1.948(8) . ?
Cr5B F4B 1.915(6) . ?
Cr5B F5B 1.918(5) . ?
Cr5B O14B 1.971(7) . ?
Cr5B O16B 1.959(7) . ?
Cr5B O17B 1.944(7) . ?
Cr5B O19B 1.971(7) . ?
Cr6B F5B 1.944(5) . ?
Cr6B F6B 1.924(7) . ?
Cr6B O18B 1.964(7) . ?
Cr6B O20B 1.969(7) . ?
Cr6B O21B 1.932(7) . ?
Cr6B O23B 1.947(7) . ?
Cr7B F6B 1.976(6) . ?
Cr7B F7B 1.951(6) . ?
Cr7B O22B 1.972(7) . ?
Cr7B O24B 1.959(7) . ?
Cr7B O25B 1.952(7) . ?
Cr7B O27B 1.977(7) . ?
Cr8B F7B 1.927(6) . ?
Cr8B F8B 1.926(6) . ?
Cr8B O26B 1.941(7) . ?
Cr8B O28B 1.950(8) . ?
Cr8B O29B 1.959(7) . ?
Cr8B O31B 1.982(8) . ?
O1A C1A 1.269(10) . ?
O2A C1A 1.256(9) . ?
C1A C2A 1.518(10) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.516(12) . ?
C2A C5A 1.518(12) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.480(14) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.481(13) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O3A C7A 1.250(10) . ?
O4A C7A 1.251(9) . ?
C7A C8A 1.525(13) . ?
C7A C8E 1.493(13) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.515(14) . ?
C8A C11A 1.525(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.485(15) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.474(15) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
O5A C13A 1.259(9) . ?
O6A C13A 1.255(9) . ?
C13A C14A 1.517(10) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.521(11) . ?
C14A C17A 1.522(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.483(12) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.481(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
O7A C19A 1.263(9) . ?
O8A C19A 1.265(9) . ?
C19A C20A 1.516(10) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.527(10) . ?
C20A C23A 1.532(11) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.501(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.500(11) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
O9A C25A 1.250(9) . ?
O10A C25A 1.246(9) . ?
C25A C26A 1.519(11) . ?
C25A C26E 1.513(14) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.516(12) . ?
C26A C29A 1.514(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.501(13) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.477(13) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
O11A C31A 1.262(9) . ?
O12A C31A 1.251(9) . ?
C31A C32A 1.518(10) . ?
C32A H32A 1.0000 . ?
C32A H32B 1.0000 . ?
C32A C33A 1.534(12) . ?
C32A C35A 1.509(12) . ?
C32A C33E 1.515(13) . ?
C32A C35E 1.528(13) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.490(14) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.482(14) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O13A C37A 1.250(9) . ?
O14A C37A 1.269(9) . ?
C37A C38A 1.525(10) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.522(12) . ?
C38A C41A 1.533(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.475(13) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.464(13) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
O15A C43A 1.250(9) . ?
O16A C43A 1.264(9) . ?
C43A C44A 1.514(10) . ?
C44A H44A 1.0000 . ?
C44A C45A 1.525(11) . ?
C44A C47A 1.532(11) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.487(12) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.486(13) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O17A C49A 1.248(10) . ?
O18A C49A 1.250(10) . ?
C49A C50A 1.520(10) . ?
C50A H50A 1.0000 . ?
C50A C51A 1.503(11) . ?
C50A C53A 1.523(11) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.484(13) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.475(12) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
O19A C55A 1.251(10) . ?
O20A C55A 1.275(10) . ?
C55A C56A 1.510(11) . ?
C56A H56A 1.0000 . ?
C56A C57A 1.505(12) . ?
C56A C59A 1.534(12) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.479(13) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.465(13) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
O21A C61A 1.257(9) . ?
O22A C61A 1.260(9) . ?
C61A C62A 1.518(10) . ?
C62A H62A 1.0000 . ?
C62A C63A 1.517(11) . ?
C62A C65A 1.513(11) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.476(13) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65A C66A 1.481(12) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
O23A C67A 1.256(10) . ?
O24A C67A 1.263(9) . ?
C67A C68A 1.513(11) . ?
C68A H68A 1.0000 . ?
C68A C69A 1.536(12) . ?
C68A C71A 1.522(12) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69A C70A 1.457(12) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C72A 1.473(14) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
O25A C73A 1.262(9) . ?
O26A C73A 1.265(9) . ?
C73A C74A 1.522(10) . ?
C74A H74A 1.0000 . ?
C74A C75A 1.509(12) . ?
C74A C77A 1.530(12) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.495(13) . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77A C78A 1.464(13) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
O27A C79A 1.261(9) . ?
O28A C79A 1.249(9) . ?
C79A C80A 1.511(10) . ?
C80A H80A 1.0000 . ?
C80A H80B 1.0000 . ?
C80A C81A 1.534(12) . ?
C80A C83A 1.522(13) . ?
C80A C81E 1.518(13) . ?
C80A C83E 1.512(13) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.498(15) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.458(14) . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
O29A C85A 1.252(9) . ?
O30A C85A 1.250(9) . ?
C85A C86A 1.519(10) . ?
C86A H86A 1.0000 . ?
C86A C87A 1.531(11) . ?
C86A C89A 1.506(11) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.482(13) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89A C90A 1.495(13) . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
O31A C91A 1.268(10) . ?
O32A C91A 1.257(10) . ?
C91A C92A 1.516(11) . ?
C92A H92A 1.0000 . ?
C92A C93A 1.517(11) . ?
C92A C95A 1.520(11) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93A C94A 1.483(13) . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A C96A 1.468(12) . ?
C96A H96A 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96C 0.9800 . ?
O1B C1B 1.254(10) . ?
O2B C1B 1.257(10) . ?
C1B C2B 1.518(10) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.514(11) . ?
C2B C5B 1.528(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.499(12) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C6B 1.476(13) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
O3B C7B 1.253(10) . ?
O4B C7B 1.254(9) . ?
C7B C8B 1.517(11) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.504(11) . ?
C8B C11B 1.532(12) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.477(12) . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C10B H10I 0.9800 . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C11B C12B 1.464(13) . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C12B H12I 0.9800 . ?
O5B C13B 1.250(10) . ?
O6B C13B 1.240(10) . ?
C13B C14B 1.524(10) . ?
C14B H14B 1.0000 . ?
C14B C15B 1.507(12) . ?
C14B C17B 1.511(12) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.479(13) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.471(13) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O7B C19B 1.254(10) . ?
O8B C19B 1.276(10) . ?
C19B C20B 1.515(12) . ?
C19B C20C 1.514(14) . ?
C20B H20B 1.0000 . ?
C20B C21B 1.515(13) . ?
C20B C23B 1.513(13) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.470(14) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.454(14) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O9B C25B 1.257(10) . ?
O10B C25B 1.281(10) . ?
C25B C26B 1.512(11) . ?
C26B H26B 1.0000 . ?
C26B C27B 1.502(12) . ?
C26B C29B 1.500(12) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C27B C28B 1.479(14) . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C29B C30B 1.462(14) . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
O11B C31B 1.252(10) . ?
O12B C31B 1.260(10) . ?
C31B C32B 1.502(11) . ?
C32B H32C 1.0000 . ?
C32B C33B 1.472(11) . ?
C32B C35B 1.455(11) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C33B C34B 1.464(13) . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
C35B C36B 1.423(13) . ?
C36B H36G 0.9800 . ?
C36B H36H 0.9800 . ?
C36B H36I 0.9800 . ?
O13B C37B 1.255(10) . ?
O14B C37B 1.269(9) . ?
C37B C38B 1.517(10) . ?
C38B H38B 1.0000 . ?
C38B C39B 1.542(12) . ?
C38B C41B 1.507(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.488(13) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.476(14) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
O15B C43B 1.265(9) . ?
O16B C43B 1.268(9) . ?
C43B C44B 1.503(10) . ?
C44B H44B 1.0000 . ?
C44B C45B 1.497(12) . ?
C44B C47B 1.499(11) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.485(12) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.486(13) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O17B C49B 1.266(9) . ?
O18B C49B 1.264(9) . ?
C49B C50B 1.513(10) . ?
C50B H50B 1.0000 . ?
C50B C51B 1.521(11) . ?
C50B C53B 1.514(11) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.492(12) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.470(12) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
O19B C55B 1.256(9) . ?
O20B C55B 1.259(9) . ?
C55B C56B 1.519(10) . ?
C56B H56B 1.0000 . ?
C56B C57B 1.528(11) . ?
C56B C59B 1.525(10) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.494(11) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.492(12) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O21B C61B 1.260(9) . ?
O22B C61B 1.268(9) . ?
C61B C62B 1.522(10) . ?
C62B H62B 1.0000 . ?
C62B C63B 1.533(11) . ?
C62B C65B 1.515(11) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.494(12) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.518(12) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
O23B C67B 1.264(10) . ?
O24B C67B 1.259(10) . ?
C67B C68B 1.517(11) . ?
C68B H68B 1.0000 . ?
C68B C69B 1.501(12) . ?
C68B C71B 1.511(12) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70B 1.489(13) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.506(13) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
O25B C73B 1.270(10) . ?
O26B C73B 1.256(10) . ?
C73B C74B 1.519(11) . ?
C73B C74C 1.535(14) . ?
C74B H74B 1.0000 . ?
C74B C75B 1.528(13) . ?
C74B C77B 1.522(13) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.488(14) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.476(14) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
O27B C79B 1.261(9) . ?
O28B C79B 1.251(10) . ?
C79B C80B 1.513(11) . ?
C80B H80C 1.0000 . ?
C80B C81B 1.511(11) . ?
C80B C83B 1.525(11) . ?
C81B H81E 0.9900 . ?
C81B H81F 0.9900 . ?
C81B C82B 1.497(12) . ?
C82B H82G 0.9800 . ?
C82B H82H 0.9800 . ?
C82B H82I 0.9800 . ?
C83B H83E 0.9900 . ?
C83B H83F 0.9900 . ?
C83B C84B 1.487(13) . ?
C84B H84G 0.9800 . ?
C84B H84H 0.9800 . ?
C84B H84I 0.9800 . ?
O29B C85B 1.265(9) . ?
O30B C85B 1.264(9) . ?
C85B C86B 1.520(10) . ?
C86B H86B 1.0000 . ?
C86B C87B 1.502(11) . ?
C86B C89B 1.520(12) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C87B C88B 1.488(13) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C89B C90B 1.434(13) . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
O31B C91B 1.266(10) . ?
O32B C91B 1.251(10) . ?
C91B C92B 1.513(12) . ?
C91B C92C 1.521(15) . ?
C92B H92B 1.0000 . ?
C92B C93B 1.503(13) . ?
C92B C95B 1.534(13) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C93B C94B 1.485(14) . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C95B C96B 1.444(14) . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C C3C 1.455(16) . ?
N1C C4C 1.428(16) . ?
C1C H1CC 0.9500 . ?
C1C H1CD 0.9500 . ?
C1C C2C 1.10(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.42(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C H3CC 0.9900 . ?
C3C H3CD 0.9900 . ?
C3C C1 1.45(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.44(2) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.27(2) . ?
C6C H6CA 0.9500 . ?
C6C H6CB 0.9500 . ?
N1D H1DA 0.9100 . ?
N1D H1DB 0.9100 . ?
N1D C3D 1.461(17) . ?
N1D C4D 1.43(3) . ?
C1D H1DC 0.9500 . ?
C1D H1DD 0.9500 . ?
C1D C2D 1.29(3) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.45(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D H3DC 0.9900 . ?
C3D H3DD 0.9900 . ?
C3D N1E 1.45(2) . ?
C3D C2E 1.44(3) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.43(3) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.24(3) . ?
C6D H6DA 0.9500 . ?
C6D H6DB 0.9500 . ?
C33E H33C 0.9900 . ?
C33E H33D 0.9900 . ?
C33E C34E 1.488(15) . ?
C34E H34D 0.9800 . ?
C34E H34E 0.9800 . ?
C34E H34F 0.9800 . ?
C35E H35C 0.9900 . ?
C35E H35D 0.9900 . ?
C35E C36E 1.478(15) . ?
C36E H36D 0.9800 . ?
C36E H36E 0.9800 . ?
C36E H36F 0.9800 . ?
C26E H26E 1.0000 . ?
C26E C27E 1.515(14) . ?
C26E C29E 1.515(14) . ?
C27E H27C 0.9900 . ?
C27E H27D 0.9900 . ?
C27E C28E 1.487(15) . ?
C28E H28D 0.9800 . ?
C28E H28E 0.9800 . ?
C28E H28F 0.9800 . ?
C29E H29C 0.9900 . ?
C29E H29D 0.9900 . ?
C29E C30E 1.481(15) . ?
C30E H30D 0.9800 . ?
C30E H30E 0.9800 . ?
C30E H30F 0.9800 . ?
C8E H8E 1.0000 . ?
C8E C9E 1.476(13) . ?
C8E C11E 1.484(13) . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C9E C10E 1.489(15) . ?
C10E H10D 0.9800 . ?
C10E H10E 0.9800 . ?
C10E H10F 0.9800 . ?
C11E H11C 0.9900 . ?
C11E H11D 0.9900 . ?
C11E C12E 1.516(15) . ?
C12E H12D 0.9800 . ?
C12E H12E 0.9800 . ?
C12E H12F 0.9800 . ?
C92C H92C 1.0000 . ?
C92C C93C 1.514(14) . ?
C92C C95C 1.513(15) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C93C C94C 1.481(15) . ?
C94C H94G 0.9800 . ?
C94C H94H 0.9800 . ?
C94C H94I 0.9800 . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C95C C96C 1.474(15) . ?
C96C H96G 0.9800 . ?
C96C H96H 0.9800 . ?
C96C H96I 0.9800 . ?
C74C H74C 1.0000 . ?
C74C C75C 1.528(14) . ?
C74C C77C 1.528(14) . ?
C75C H75E 0.9900 . ?
C75C H75F 0.9900 . ?
C75C C76C 1.483(15) . ?
C76C H76G 0.9800 . ?
C76C H76H 0.9800 . ?
C76C H76I 0.9800 . ?
C77C H77E 0.9900 . ?
C77C H77F 0.9900 . ?
C77C C78C 1.473(15) . ?
C78C H78G 0.9800 . ?
C78C H78H 0.9800 . ?
C78C H78I 0.9800 . ?
C20C H20C 1.0000 . ?
C20C C21C 1.511(14) . ?
C20C C23C 1.506(14) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C21C C22C 1.495(15) . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C23C C24C 1.458(15) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.13(3) . ?
C2 H2F 0.9500 . ?
C2 H2G 0.9500 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.24(4) . ?
C5E C4E 1.43(4) . ?
C6E H6EA 0.9500 . ?
C6E H6EB 0.9500 . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E N1E 1.43(4) . ?
N1E H1EA 0.9100 . ?
N1E H1EB 0.9100 . ?
C2E H2E 0.9500 . ?
C2E C1E 1.29(3) . ?
C1E H1EC 0.9500 . ?
C1E H1ED 0.9500 . ?
C81E H81C 0.9900 . ?
C81E H81D 0.9900 . ?
C81E C82E 1.491(15) . ?
C82E H82D 0.9800 . ?
C82E H82E 0.9800 . ?
C82E H82F 0.9800 . ?
C83E H83C 0.9900 . ?
C83E H83D 0.9900 . ?
C83E C84E 1.481(15) . ?
C84E H84D 0.9800 . ?
C84E H84E 0.9800 . ?
C84E H84F 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
Cr1A O1A C1A O2A -4(2) . . . . ?
Cr1A O1A C1A C2A 176.7(8) . . . . ?
Cr1A O3A C7A O4A -14.8(17) . . . . ?
Cr1A O3A C7A C8A 170.0(10) . . . . ?
Cr1A O3A C7A C8E 165.0(10) . . . . ?
Cr1A O30A C85A O29A 20(2) . . . . ?
Cr1A O30A C85A C86A -162.3(8) . . . . ?
Cr1A O32A C91A O31A 12.2(17) . . . . ?
Cr1A O32A C91A C92A -166.3(7) . . . . ?
Cr2A O2A C1A O1A -21(2) . . . . ?
Cr2A O2A C1A C2A 158.2(8) . . . . ?
Cr2A O4A C7A O3A -12.7(17) . . . . ?
Cr2A O4A C7A C8A 162.4(11) . . . . ?
Cr2A O4A C7A C8E 167.4(10) . . . . ?
Cr2A O5A C13A O6A 16.0(17) . . . . ?
Cr2A O5A C13A C14A -161.6(7) . . . . ?
Cr2A O7A C19A O8A 14.2(17) . . . . ?
Cr2A O7A C19A C20A -163.7(7) . . . . ?
Cr3A O6A C13A O5A 20.2(18) . . . . ?
Cr3A O6A C13A C14A -162.2(7) . . . . ?
Cr3A O8A C19A O7A 22.1(16) . . . . ?
Cr3A O8A C19A C20A -160.0(7) . . . . ?
Cr3A O9A C25A O10A -12.4(18) . . . . ?
Cr3A O9A C25A C26A 173.5(8) . . . . ?
Cr3A O9A C25A C26E 154.6(14) . . . . ?
Cr3A O11A C31A O12A -4.1(17) . . . . ?
Cr3A O11A C31A C32A 175.6(7) . . . . ?
Cr4A O10A C25A O9A -17.5(17) . . . . ?
Cr4A O10A C25A C26A 156.3(8) . . . . ?
Cr4A O10A C25A C26E 174.1(13) . . . . ?
Cr4A O12A C31A O11A -20.0(16) . . . . ?
Cr4A O12A C31A C32A 160.3(7) . . . . ?
Cr4A O13A C37A O14A 3(2) . . . . ?
Cr4A O13A C37A C38A -178.5(8) . . . . ?
Cr4A O15A C43A O16A 12.0(18) . . . . ?
Cr4A O15A C43A C44A -173.8(7) . . . . ?
Cr5A O14A C37A O13A 14(2) . . . . ?
Cr5A O14A C37A C38A -165.3(9) . . . . ?
Cr5A O16A C43A O15A 13.7(17) . . . . ?
Cr5A O16A C43A C44A -160.6(7) . . . . ?
Cr5A O17A C49A O18A -17(2) . . . . ?
Cr5A O17A C49A C50A 165.9(8) . . . . ?
Cr5A O19A C55A O20A -15.5(18) . . . . ?
Cr5A O19A C55A C56A 171.7(8) . . . . ?
Cr6A O18A C49A O17A -19(2) . . . . ?
Cr6A O18A C49A C50A 158.4(8) . . . . ?
Cr6A O20A C55A O19A -20.4(16) . . . . ?
Cr6A O20A C55A C56A 152.9(8) . . . . ?
Cr6A O21A C61A O22A 23.9(16) . . . . ?
Cr6A O21A C61A C62A -156.7(7) . . . . ?
Cr6A O23A C67A O24A 20.7(17) . . . . ?
Cr6A O23A C67A C68A -154.6(8) . . . . ?
Cr7A O22A C61A O21A 16.2(17) . . . . ?
Cr7A O22A C61A C62A -163.2(7) . . . . ?
Cr7A O24A C67A O23A 19.8(16) . . . . ?
Cr7A O24A C67A C68A -165.0(8) . . . . ?
Cr7A O25A C73A O26A -19.6(19) . . . . ?
Cr7A O25A C73A C74A 161.3(8) . . . . ?
Cr7A O27A C79A O28A -17.8(16) . . . . ?
Cr7A O27A C79A C80A 163.4(7) . . . . ?
Cr8A O26A C73A O25A -17(2) . . . . ?
Cr8A O26A C73A C74A 162.3(8) . . . . ?
Cr8A O28A C79A O27A -16.2(15) . . . . ?
Cr8A O28A C79A C80A 162.6(7) . . . . ?
Cr8A O29A C85A O30A 5(2) . . . . ?
Cr8A O29A C85A C86A -172.7(7) . . . . ?
Cr8A O31A C91A O32A 16.9(18) . . . . ?
Cr8A O31A C91A C92A -164.6(7) . . . . ?
Cr1B O1B C1B O2B 18.3(18) . . . . ?
Cr1B O1B C1B C2B -164.1(7) . . . . ?
Cr1B O3B C7B O4B 27.3(17) . . . . ?
Cr1B O3B C7B C8B -157.2(7) . . . . ?
Cr1B O30B C85B O29B -14(2) . . . . ?
Cr1B O30B C85B C86B 162.8(8) . . . . ?
Cr1B O32B C91B O31B -19(2) . . . . ?
Cr1B O32B C91B C92B 152.0(12) . . . . ?
Cr1B O32B C91B C92C 160(2) . . . . ?
Cr2B O2B C1B O1B 16.7(19) . . . . ?
Cr2B O2B C1B C2B -160.9(8) . . . . ?
Cr2B O4B C7B O3B 6.6(16) . . . . ?
Cr2B O4B C7B C8B -169.2(7) . . . . ?
Cr2B O5B C13B O6B -17.3(19) . . . . ?
Cr2B O5B C13B C14B 158.9(8) . . . . ?
Cr2B O7B C19B O8B -22.3(18) . . . . ?
Cr2B O7B C19B C20B 158.0(9) . . . . ?
Cr2B O7B C19B C20C 164.3(16) . . . . ?
Cr3B O6B C13B O5B -21(2) . . . . ?
Cr3B O6B C13B C14B 162.5(8) . . . . ?
Cr3B O8B C19B O7B -13.6(16) . . . . ?
Cr3B O8B C19B C20B 166.0(9) . . . . ?
Cr3B O8B C19B C20C 160.2(16) . . . . ?
Cr3B O9B C25B O10B 20.2(19) . . . . ?
Cr3B O9B C25B C26B -165.7(8) . . . . ?
Cr3B O11B C31B O12B 15.6(18) . . . . ?
Cr3B O11B C31B C32B -165.4(8) . . . . ?
Cr4B O10B C25B O9B 10(2) . . . . ?
Cr4B O10B C25B C26B -164.0(9) . . . . ?
Cr4B O12B C31B O11B 17.7(17) . . . . ?
Cr4B O12B C31B C32B -161.4(7) . . . . ?
Cr4B O13B C37B O14B -6(2) . . . . ?
Cr4B O13B C37B C38B 174.0(8) . . . . ?
Cr4B O15B C43B O16B -10.5(17) . . . . ?
Cr4B O15B C43B C44B 164.2(7) . . . . ?
Cr5B O14B C37B O13B -22.3(19) . . . . ?
Cr5B O14B C37B C38B 157.6(8) . . . . ?
Cr5B O16B C43B O15B -17.4(16) . . . . ?
Cr5B O16B C43B C44B 167.9(7) . . . . ?
Cr5B O17B C49B O18B 18.5(16) . . . . ?
Cr5B O17B C49B C50B -159.0(7) . . . . ?
Cr5B O19B C55B O20B 12.6(16) . . . . ?
Cr5B O19B C55B C56B -164.2(6) . . . . ?
Cr6B O18B C49B O17B 20.0(18) . . . . ?
Cr6B O18B C49B C50B -162.4(7) . . . . ?
Cr6B O20B C55B O19B 27.3(14) . . . . ?
Cr6B O20B C55B C56B -155.8(6) . . . . ?
Cr6B O21B C61B O22B -8.7(19) . . . . ?
Cr6B O21B C61B C62B 174.7(7) . . . . ?
Cr6B O23B C67B O24B -2.9(19) . . . . ?
Cr6B O23B C67B C68B 179.6(7) . . . . ?
Cr7B O22B C61B O21B -19.7(18) . . . . ?
Cr7B O22B C61B C62B 156.8(7) . . . . ?
Cr7B O24B C67B O23B -22.2(18) . . . . ?
Cr7B O24B C67B C68B 155.1(8) . . . . ?
Cr7B O25B C73B O26B 5(2) . . . . ?
Cr7B O25B C73B C74B -173.4(10) . . . . ?
Cr7B O25B C73B C74C 157.8(18) . . . . ?
Cr7B O27B C79B O28B 9.9(17) . . . . ?
Cr7B O27B C79B C80B -172.3(7) . . . . ?
Cr8B O26B C73B O25B 10(3) . . . . ?
Cr8B O26B C73B C74B -170.8(11) . . . . ?
Cr8B O26B C73B C74C -139.2(18) . . . . ?
Cr8B O28B C79B O27B 17.8(16) . . . . ?
Cr8B O28B C79B C80B -160.0(7) . . . . ?
Cr8B O29B C85B O30B -19.6(19) . . . . ?
Cr8B O29B C85B C86B 163.2(8) . . . . ?
Cr8B O31B C91B O32B -13(2) . . . . ?
Cr8B O31B C91B C92B 175.6(11) . . . . ?
Cr8B O31B C91B C92C 167(2) . . . . ?
O1A C1A C2A C3A -76.1(15) . . . . ?
O1A C1A C2A C5A 48.9(15) . . . . ?
O2A C1A C2A C3A 104.2(15) . . . . ?
O2A C1A C2A C5A -130.8(12) . . . . ?
C1A C2A C3A C4A -65.1(19) . . . . ?
C1A C2A C5A C6A 61.8(15) . . . . ?
C3A C2A C5A C6A -175.5(14) . . . . ?
C5A C2A C3A C4A 172.3(16) . . . . ?
O3A C7A C8A C9A -46(2) . . . . ?
O3A C7A C8A C11A 76(2) . . . . ?
O3A C7A C8E C9E -94(2) . . . . ?
O3A C7A C8E C11E 97(2) . . . . ?
O4A C7A C8A C9A 138.3(18) . . . . ?
O4A C7A C8A C11A -99(2) . . . . ?
O4A C7A C8E C9E 86(2) . . . . ?
O4A C7A C8E C11E -83(2) . . . . ?
C7A C8A C9A C10A -45(5) . . . . ?
C7A C8A C11A C12A 65(4) . . . . ?
C7A C8E C9E C10E 57(4) . . . . ?
C7A C8E C11E C12E -66(4) . . . . ?
C9A C8A C11A C12A -173(3) . . . . ?
C11A C8A C9A C10A -164(4) . . . . ?
O5A C13A C14A C15A -143.9(12) . . . . ?
O5A C13A C14A C17A 95.4(12) . . . . ?
O6A C13A C14A C15A 38.3(15) . . . . ?
O6A C13A C14A C17A -82.4(12) . . . . ?
C13A C14A C15A C16A 62.1(18) . . . . ?
C13A C14A C17A C18A -57.5(16) . . . . ?
C15A C14A C17A C18A -179.0(13) . . . . ?
C17A C14A C15A C16A -178.1(15) . . . . ?
O7A C19A C20A C21A -134.4(10) . . . . ?
O7A C19A C20A C23A 103.7(11) . . . . ?
O8A C19A C20A C21A 47.5(13) . . . . ?
O8A C19A C20A C23A -74.3(11) . . . . ?
C19A C20A C21A C22A 59.2(14) . . . . ?
C19A C20A C23A C24A -64.7(13) . . . . ?
C21A C20A C23A C24A 174.7(11) . . . . ?
C23A C20A C21A C22A 179.4(11) . . . . ?
O9A C25A C26A C27A -48.7(15) . . . . ?
O9A C25A C26A C29A 76.4(16) . . . . ?
O9A C25A C26E C27E -100(2) . . . . ?
O9A C25A C26E C29E 32(3) . . . . ?
O10A C25A C26A C27A 136.9(13) . . . . ?
O10A C25A C26A C29A -98.0(17) . . . . ?
O10A C25A C26E C27E 69(3) . . . . ?
O10A C25A C26E C29E -159.2(18) . . . . ?
C25A C26A C27A C28A -61(2) . . . . ?
C25A C26A C29A C30A 170(2) . . . . ?
C25A C26E C27E C28E 65(4) . . . . ?
C25A C26E C29E C30E 63(4) . . . . ?
C27A C26A C29A C30A -67(3) . . . . ?
C29A C26A C27A C28A 176.5(18) . . . . ?
O11A C31A C32A C33A -96.5(12) . . . . ?
O11A C31A C32A C35A 138.6(12) . . . . ?
O11A C31A C32A C33E -164.7(18) . . . . ?
O11A C31A C32A C35E 71.5(16) . . . . ?
O12A C31A C32A C33A 83.2(13) . . . . ?
O12A C31A C32A C35A -41.7(15) . . . . ?
O12A C31A C32A C33E 15(2) . . . . ?
O12A C31A C32A C35E -108.8(16) . . . . ?
C31A C32A C33A C34A 60(2) . . . . ?
C31A C32A C35A C36A -53(3) . . . . ?
C31A C32A C33E C34E 180(2) . . . . ?
C31A C32A C35E C36E 69(4) . . . . ?
C33A C32A C35A C36A -174(2) . . . . ?
C35A C32A C33A C34A -176.4(19) . . . . ?
O13A C37A C38A C39A -91.8(14) . . . . ?
O13A C37A C38A C41A 149.0(12) . . . . ?
O14A C37A C38A C39A 87.1(14) . . . . ?
O14A C37A C38A C41A -32.1(16) . . . . ?
C37A C38A C39A C40A 60.6(18) . . . . ?
C37A C38A C41A C42A -61.0(16) . . . . ?
C39A C38A C41A C42A -179.9(13) . . . . ?
C41A C38A C39A C40A -177.5(15) . . . . ?
O15A C43A C44A C45A 23.4(14) . . . . ?
O15A C43A C44A C47A -100.8(12) . . . . ?
O16A C43A C44A C45A -161.9(10) . . . . ?
O16A C43A C44A C47A 73.9(13) . . . . ?
C43A C44A C45A C46A 62.9(14) . . . . ?
C43A C44A C47A C48A -67.2(16) . . . . ?
C45A C44A C47A C48A 169.6(14) . . . . ?
C47A C44A C45A C46A -174.5(12) . . . . ?
O17A C49A C50A C51A -45.1(16) . . . . ?
O17A C49A C50A C53A 84.0(14) . . . . ?
O18A C49A C50A C51A 137.2(12) . . . . ?
O18A C49A C50A C53A -93.7(14) . . . . ?
C49A C50A C51A C52A -58.9(16) . . . . ?
C49A C50A C53A C54A 168.2(13) . . . . ?
C51A C50A C53A C54A -67.2(18) . . . . ?
C53A C50A C51A C52A 178.1(12) . . . . ?
O19A C55A C56A C57A -30.6(16) . . . . ?
O19A C55A C56A C59A 93.8(14) . . . . ?
O20A C55A C56A C57A 156.0(12) . . . . ?
O20A C55A C56A C59A -79.7(14) . . . . ?
C55A C56A C57A C58A -66(2) . . . . ?
C55A C56A C59A C60A 61(2) . . . . ?
C57A C56A C59A C60A -175.5(17) . . . . ?
C59A C56A C57A C58A 170.3(17) . . . . ?
O21A C61A C62A C63A -88.2(12) . . . . ?
O21A C61A C62A C65A 39.4(14) . . . . ?
O22A C61A C62A C63A 91.2(13) . . . . ?
O22A C61A C62A C65A -141.2(11) . . . . ?
C61A C62A C63A C64A 67.7(15) . . . . ?
C61A C62A C65A C66A 59.9(17) . . . . ?
C63A C62A C65A C66A -175.3(13) . . . . ?
C65A C62A C63A C64A -58.8(16) . . . . ?
O23A C67A C68A C69A 28.6(16) . . . . ?
O23A C67A C68A C71A -98.4(14) . . . . ?
O24A C67A C68A C69A -147.1(12) . . . . ?
O24A C67A C68A C71A 85.9(15) . . . . ?
C67A C68A C69A C70A 164.4(19) . . . . ?
C67A C68A C71A C72A -63(2) . . . . ?
C69A C68A C71A C72A 171.3(19) . . . . ?
C71A C68A C69A C70A -73(2) . . . . ?
O25A C73A C74A C75A -36.8(17) . . . . ?
O25A C73A C74A C77A 86.6(14) . . . . ?
O26A C73A C74A C75A 144.1(13) . . . . ?
O26A C73A C74A C77A -92.5(15) . . . . ?
C73A C74A C75A C76A -59.5(19) . . . . ?
C73A C74A C77A C78A 78.1(18) . . . . ?
C75A C74A C77A C78A -160.5(16) . . . . ?
C77A C74A C75A C76A -179.5(15) . . . . ?
O27A C79A C80A C81A 61.7(14) . . . . ?
O27A C79A C80A C83A -58.6(18) . . . . ?
O27A C79A C80A C81E 105.6(15) . . . . ?
O27A C79A C80A C83E -26.1(19) . . . . ?
O28A C79A C80A C81A -117.2(13) . . . . ?
O28A C79A C80A C83A 122.5(16) . . . . ?
O28A C79A C80A C81E -73.4(16) . . . . ?
O28A C79A C80A C83E 155.0(17) . . . . ?
C79A C80A C81A C82A 70(3) . . . . ?
C79A C80A C83A C84A -52(3) . . . . ?
C79A C80A C81E C82E -55(3) . . . . ?
C79A C80A C83E C84E -62(3) . . . . ?
C81A C80A C83A C84A -172(3) . . . . ?
C83A C80A C81A C82A -169(3) . . . . ?
O29A C85A C86A C87A -112.9(13) . . . . ?
O29A C85A C86A C89A 120.8(12) . . . . ?
O30A C85A C86A C87A 69.1(14) . . . . ?
O30A C85A C86A C89A -57.2(15) . . . . ?
C85A C86A C87A C88A 65.0(17) . . . . ?
C85A C86A C89A C90A -61.1(15) . . . . ?
C87A C86A C89A C90A 175.6(13) . . . . ?
C89A C86A C87A C88A -172.4(14) . . . . ?
O31A C91A C92A C93A -87.8(13) . . . . ?
O31A C91A C92A C95A 37.1(15) . . . . ?
O32A C91A C92A C93A 90.8(14) . . . . ?
O32A C91A C92A C95A -144.3(11) . . . . ?
C91A C92A C93A C94A -60.4(17) . . . . ?
C91A C92A C95A C96A 59.5(17) . . . . ?
C93A C92A C95A C96A -176.6(13) . . . . ?
C95A C92A C93A C94A 174.5(14) . . . . ?
O1B C1B C2B C3B 41.6(15) . . . . ?
O1B C1B C2B C5B -85.8(13) . . . . ?
O2B C1B C2B C3B -140.6(11) . . . . ?
O2B C1B C2B C5B 92.0(13) . . . . ?
C1B C2B C3B C4B 61.3(16) . . . . ?
C1B C2B C5B C6B 67.8(16) . . . . ?
C3B C2B C5B C6B -57.8(17) . . . . ?
C5B C2B C3B C4B -174.7(13) . . . . ?
O3B C7B C8B C9B 26.1(15) . . . . ?
O3B C7B C8B C11B -110.2(12) . . . . ?
O4B C7B C8B C9B -157.9(12) . . . . ?
O4B C7B C8B C11B 65.8(14) . . . . ?
C7B C8B C9B C10B 157.7(16) . . . . ?
C7B C8B C11B C12B 59(2) . . . . ?
C9B C8B C11B C12B -73(2) . . . . ?
C11B C8B C9B C10B -72(2) . . . . ?
O5B C13B C14B C15B -89.4(16) . . . . ?
O5B C13B C14B C17B 142.1(14) . . . . ?
O6B C13B C14B C15B 87.2(16) . . . . ?
O6B C13B C14B C17B -41.3(18) . . . . ?
C13B C14B C15B C16B 54(2) . . . . ?
C13B C14B C17B C18B -58(2) . . . . ?
C15B C14B C17B C18B 176.3(18) . . . . ?
C17B C14B C15B C16B -177.9(18) . . . . ?
O7B C19B C20B C21B -56(2) . . . . ?
O7B C19B C20B C23B 69(2) . . . . ?
O7B C19B C20C C21C -36(3) . . . . ?
O7B C19B C20C C23C 98(3) . . . . ?
O8B C19B C20B C21B 124(2) . . . . ?
O8B C19B C20B C23B -110.9(19) . . . . ?
O8B C19B C20C C21C 150(3) . . . . ?
O8B C19B C20C C23C -76(4) . . . . ?
C19B C20B C21B C22B -55(3) . . . . ?
C19B C20B C23B C24B 51(3) . . . . ?
C19B C20C C21C C22C -63(5) . . . . ?
C19B C20C C23C C24C 39(6) . . . . ?
C21B C20B C23B C24B 176(3) . . . . ?
C23B C20B C21B C22B -179(3) . . . . ?
O9B C25B C26B C27B 114.4(15) . . . . ?
O9B C25B C26B C29B -115.8(16) . . . . ?
O10B C25B C26B C27B -70.8(15) . . . . ?
O10B C25B C26B C29B 59.0(18) . . . . ?
C25B C26B C27B C28B -53(2) . . . . ?
C25B C26B C29B C30B 58(2) . . . . ?
C27B C26B C29B C30B -176.3(18) . . . . ?
C29B C26B C27B C28B -179.8(18) . . . . ?
O11B C31B C32B C33B -94.6(16) . . . . ?
O11B C31B C32B C35B 53.9(19) . . . . ?
O12B C31B C32B C33B 84.6(16) . . . . ?
O12B C31B C32B C35B -127.0(16) . . . . ?
C31B C32B C33B C34B -47(3) . . . . ?
C31B C32B C35B C36B 27(3) . . . . ?
C33B C32B C35B C36B 172(3) . . . . ?
C35B C32B C33B C34B 167(2) . . . . ?
O13B C37B C38B C39B 55.9(14) . . . . ?
O13B C37B C38B C41B -66.4(16) . . . . ?
O14B C37B C38B C39B -124.0(12) . . . . ?
O14B C37B C38B C41B 113.8(15) . . . . ?
C37B C38B C39B C40B 62.8(15) . . . . ?
C37B C38B C41B C42B -59(2) . . . . ?
C39B C38B C41B C42B 179.0(19) . . . . ?
C41B C38B C39B C40B -175.3(15) . . . . ?
O15B C43B C44B C45B -96.1(13) . . . . ?
O15B C43B C44B C47B 135.0(11) . . . . ?
O16B C43B C44B C45B 79.1(13) . . . . ?
O16B C43B C44B C47B -49.8(14) . . . . ?
C43B C44B C45B C46B 64.0(18) . . . . ?
C43B C44B C47B C48B -55.7(18) . . . . ?
C45B C44B C47B C48B 176.3(15) . . . . ?
C47B C44B C45B C46B -168.5(15) . . . . ?
O17B C49B C50B C51B 91.6(12) . . . . ?
O17B C49B C50B C53B -144.4(11) . . . . ?
O18B C49B C50B C51B -86.2(12) . . . . ?
O18B C49B C50B C53B 37.9(14) . . . . ?
C49B C50B C51B C52B -58.4(16) . . . . ?
C49B C50B C53B C54B 63.5(16) . . . . ?
C51B C50B C53B C54B -174.4(13) . . . . ?
C53B C50B C51B C52B 178.5(14) . . . . ?
O19B C55B C56B C57B 105.2(10) . . . . ?
O19B C55B C56B C59B -133.0(10) . . . . ?
O20B C55B C56B C57B -72.0(11) . . . . ?
O20B C55B C56B C59B 49.9(12) . . . . ?
C55B C56B C57B C58B -62.9(13) . . . . ?
C55B C56B C59B C60B 57.3(14) . . . . ?
C57B C56B C59B C60B 177.6(11) . . . . ?
C59B C56B C57B C58B 175.0(11) . . . . ?
O21B C61B C62B C63B 74.9(14) . . . . ?
O21B C61B C62B C65B -45.4(14) . . . . ?
O22B C61B C62B C63B -102.0(13) . . . . ?
O22B C61B C62B C65B 137.7(11) . . . . ?
C61B C62B C63B C64B 168.2(14) . . . . ?
C61B C62B C65B C66B -60.4(13) . . . . ?
C63B C62B C65B C66B 178.9(11) . . . . ?
C65B C62B C63B C64B -70.8(17) . . . . ?
O23B C67B C68B C69B -96.3(14) . . . . ?
O23B C67B C68B C71B 135.9(14) . . . . ?
O24B C67B C68B C69B 86.0(15) . . . . ?
O24B C67B C68B C71B -41.8(18) . . . . ?
C67B C68B C69B C70B 64(2) . . . . ?
C67B C68B C71B C72B -62(2) . . . . ?
C69B C68B C71B C72B 174.2(19) . . . . ?
C71B C68B C69B C70B -169.5(19) . . . . ?
O25B C73B C74B C75B -90.4(16) . . . . ?
O25B C73B C74B C77B 148.7(15) . . . . ?
O25B C73B C74C C75C -78(3) . . . . ?
O25B C73B C74C C77C 156(2) . . . . ?
O26B C73B C74B C75B 90.8(15) . . . . ?
O26B C73B C74B C77B -30.2(19) . . . . ?
O26B C73B C74C C75C 76(3) . . . . ?
O26B C73B C74C C77C -50(3) . . . . ?
C73B C74B C75B C76B 64.2(18) . . . . ?
C73B C74B C77B C78B -63(2) . . . . ?
C73B C74C C75C C76C 59(5) . . . . ?
C73B C74C C77C C78C -46(5) . . . . ?
C75B C74B C77B C78B 178.4(15) . . . . ?
C77B C74B C75B C76B -173.7(17) . . . . ?
O27B C79B C80B C81B 22.7(14) . . . . ?
O27B C79B C80B C83B -102.8(12) . . . . ?
O28B C79B C80B C81B -159.3(10) . . . . ?
O28B C79B C80B C83B 75.2(13) . . . . ?
C79B C80B C81B C82B 59.2(16) . . . . ?
C79B C80B C83B C84B -65.6(17) . . . . ?
C81B C80B C83B C84B 167.1(14) . . . . ?
C83B C80B C81B C82B -176.1(13) . . . . ?
O29B C85B C86B C87B -47.8(16) . . . . ?
O29B C85B C86B C89B 77.0(13) . . . . ?
O30B C85B C86B C87B 134.8(13) . . . . ?
O30B C85B C86B C89B -100.5(13) . . . . ?
C85B C86B C87B C88B -54.4(17) . . . . ?
C85B C86B C89B C90B 76.8(18) . . . . ?
C87B C86B C89B C90B -158.9(16) . . . . ?
C89B C86B C87B C88B -178.0(13) . . . . ?
O31B C91B C92B C93B -29(2) . . . . ?
O31B C91B C92B C95B 98.3(17) . . . . ?
O31B C91B C92C C93C -70(6) . . . . ?
O31B C91B C92C C95C 76(4) . . . . ?
O32B C91B C92B C93B 159.8(17) . . . . ?
O32B C91B C92B C95B -73(2) . . . . ?
O32B C91B C92C C93C 111(5) . . . . ?
O32B C91B C92C C95C -103(4) . . . . ?
C91B C92B C93B C94B -64(3) . . . . ?
C91B C92B C95B C96B 66(3) . . . . ?
C91B C92C C93C C94C 20(8) . . . . ?
C91B C92C C95C C96C 111(7) . . . . ?
C93B C92B C95B C96B -169(2) . . . . ?
C95B C92B C93B C94B 172(3) . . . . ?
N1C C3C C1 C2 -109(5) . . . . ?
N1C C4C C5C C6C -116(2) . . . . ?
C1C C2C C3C N1C 157(5) . . . . ?
C3C N1C C4C C5C -173.3(13) . . . . ?
C4C N1C C3C C2C -173.6(19) . . . . ?
C4C N1C C3C C1 163.9(18) . . . . ?
N1D C4D C5D C6D -116(3) . . . . ?
C1D C2D C3D N1D -117(2) . . . . ?
C3D N1D C4D C5D 177(2) . . . . ?
C4D N1D C3D C2D -178.5(18) . . . . ?
C33E C32A C35E C36E -57(4) . . . . ?
C35E C32A C33E C34E -58(4) . . . . ?
C27E C26E C29E C30E -164(3) . . . . ?
C29E C26E C27E C28E -64(4) . . . . ?
C9E C8E C11E C12E 126(3) . . . . ?
C11E C8E C9E C10E -135(3) . . . . ?
C93C C92C C95C C96C -99(5) . . . . ?
C95C C92C C93C C94C -127(6) . . . . ?
C75C C74C C77C C78C 178(4) . . . . ?
C77C C74C C75C C76C -178(4) . . . . ?
C21C C20C C23C C24C 170(5) . . . . ?
C23C C20C C21C C22C 163(4) . . . . ?
C5E C4E N1E C3D -176(10) . . . . ?
C6E C5E C4E N1E -109(16) . . . . ?
N1E C3D C2E C1E 144(6) . . . . ?
C2E C3D N1E C4E 177(8) . . . . ?
C81E C80A C83E C84E 169(2) . . . . ?
C83E C80A C81E C82E 78(4) . . . . ?
