#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:01:39 +0300 (Thu, 18 May 2023) $
#$Revision: 283840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713062.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_7713062
loop_
_publ_author_name
'Alotaibi, Rajeh'
'Booth, Amy'
'Little, Edmund'
'Brookfield, Adam'
'Achari, Amritroop'
'Lockyer, Selena J.'
'Timco, Grigore A.'
'Whitehead, George F. S.'
'Vitórica-Yrezábal, Iñigo J'
'Chilton, Nicholas F.'
'Nair, Rahul R.'
'Collison, David'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and characterization of heterometallic rings templated through
 alkylammonium or imidazolium cations.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00982c
_journal_year                    2023
_chemical_formula_moiety
'C80 H144 Cr6 F8 O32 Zn2, 2(C3 H5 N2), 0.5(C7 H8)'
_chemical_formula_sum            'C89.5 H158 Cr6 F8 N4 O32 Zn2'
_chemical_formula_weight         2396.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.085(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1079(6)
_cell_length_b                   16.8130(3)
_cell_length_c                   31.3860(8)
_cell_measurement_reflns_used    17988
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.8630
_cell_measurement_theta_min      1.5050
_cell_volume                     12362.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 105.00   1.00    2.00    --   20.00  50.00   0.00   91
  2  ω    -69.00  60.00   1.00    2.00    --   20.00  60.00 120.00  129
  3  ω     71.00 108.00   1.00    2.00    --   20.00  60.00 120.00   37
  4  ω    -68.00 -43.00   1.00    2.00    --   20.00  50.00  30.00   25
  5  ω     80.00 106.00   1.00    2.00    --   20.00  50.00  30.00   26
  6  ω    -69.00 -28.00   1.00    2.00    --   20.00  50.00   0.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027052000
_diffrn_orient_matrix_UB_12      -0.0304275000
_diffrn_orient_matrix_UB_13      -0.0147574000
_diffrn_orient_matrix_UB_21      -0.0077268000
_diffrn_orient_matrix_UB_22      -0.0288290000
_diffrn_orient_matrix_UB_23      0.0132238000
_diffrn_orient_matrix_UB_31      -0.0291422000
_diffrn_orient_matrix_UB_32      0.0048229000
_diffrn_orient_matrix_UB_33      -0.0139410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            74940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_min         1.491
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             5020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1670
_refine_ls_number_reflns         28605
_refine_ls_number_restraints     2438
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+8.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18403
_reflns_number_total             28605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           s5268l
_cod_original_formula_sum        'C89.50 H158 Cr6 F8 N4 O32 Zn2'
_cod_database_code               7713062
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         Cr8F8O32C100H100
_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   0.910
_shelx_estimated_absorpt_t_min   0.861
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Cr1, Zn1}
{Cr2, Zn2}
{Cr3, Zn3}
{Cr4, Zn4}
{Cr5, Zn5}
{Cr6, Zn6}
{Cr7, Zn7}
{Cr8, Zn8}
2. Restrained distances
 N57-C38
 2.1 with sigma of 0.02
 C7-C42 \\sim C7-C42A
 with sigma of 0.02
 N57A-C45A \\sim N57A-C32A \\sim N57-C45 \\sim N57-C32 \\sim N37-C38 \\sim
N37-C32 \\sim N37A-C38A ~
 N37A-C32A \\sim N31A-C22A \\sim N31-C22 \\sim N31A-C43A \\sim N31-C43 \\sim
N1A-C34A \\sim N1-C34 ~
 N1A-C22A \\sim N1-C22
 with sigma of 0.02
 C42-C81 \\sim C42A-C81A
 with sigma of 0.02
 C45-C38 \\sim C45A-C38A \\sim C43A-C34A \\sim C43-C34
 with sigma of 0.02
 C43A-C22A \\sim C43-C22 \\sim C34A-C22A \\sim C34-C22 \\sim C38-C32 \\sim
C38A-C32A \\sim C45-C32 ~
 C45A-C32A
 with sigma of 0.04
 N31-N1 \\sim N31A-N1A \\sim N57-N37 \\sim N57A-N37A
 with sigma of 0.04
 C16-C67 \\sim C16-C67A
 with sigma of 0.04
 C42-C87 \\sim C42A-C87A
 with sigma of 0.02
 C42-C94 \\sim C42A-C94A
 with sigma of 0.02
 C48-C69 \\sim C48A-C69A
 with sigma of 0.02
 C7-C81 \\sim C7-C81A
 with sigma of 0.04
 C13-C36 \\sim C13-C36A
 with sigma of 0.02
 C7-C87 \\sim C7-C87A
 with sigma of 0.04
 C13-C83 \\sim C13-C83A
 with sigma of 0.04
 C7-C94 \\sim C7-C94A
 with sigma of 0.04
 C16-C41 \\sim C16-C41A
 with sigma of 0.02
 C67-C82 \\sim C67A-C82A
 with sigma of 0.04
 C81-C87 \\sim C81A-C87A
 with sigma of 0.04
 C17-C74 \\sim C17-C74A
 with sigma of 0.04
 C81-C94 \\sim C81A-C94A
 with sigma of 0.04
 C87-C94 \\sim C87A-C94A
 with sigma of 0.04
 C36-C80 \\sim C36A-C80A
 with sigma of 0.02
 C13-C70 \\sim C13-C70A
 with sigma of 0.04
 C3-C25 \\sim C3-C25A
 with sigma of 0.02
 C70-C80 \\sim C70A-C80A
 with sigma of 0.04
 C25-C72 \\sim C25A-C72A
 with sigma of 0.02
 C25-C77 \\sim C25A-C77A
 with sigma of 0.02
 C41-C71 \\sim C41A-C71A
 with sigma of 0.02
 C25-C90 \\sim C25A-C90A
 with sigma of 0.02
 C16-C82 \\sim C16-C82A
 with sigma of 0.04
 C17-C48 \\sim C17-C48A
 with sigma of 0.02
 C17-C65 \\sim C17-C65A
 with sigma of 0.04
 C3-C72 \\sim C3-C72A
 with sigma of 0.04
 C65-C74 \\sim C65A-C74A
 with sigma of 0.04
 C3-C77 \\sim C3-C77A
 with sigma of 0.04
 C3-C90 \\sim C3-C90A
 with sigma of 0.04
 C72-C77 \\sim C72A-C77A
 with sigma of 0.04
 C72-C90 \\sim C72A-C90A
 with sigma of 0.04
 C77-C90 \\sim C77A-C90A
 with sigma of 0.04
 C36-C70 \\sim C36A-C70A
 with sigma of 0.02
 C36-C83 \\sim C36A-C83A
 with sigma of 0.02
 C33-C76 \\sim C33-C76A
 with sigma of 0.02
 C13-C80 \\sim C13-C80A
 with sigma of 0.04
 C33-C84 \\sim C33-C84A
 with sigma of 0.02
 C33-C89 \\sim C33-C89A
 with sigma of 0.02
 C70-C83 \\sim C70A-C83A
 with sigma of 0.04
 C80-C83 \\sim C80A-C83A
 with sigma of 0.04
 C41-C67 \\sim C41A-C67A
 with sigma of 0.02
 C41-C82 \\sim C41A-C82A
 with sigma of 0.02
 C16-C71 \\sim C16-C71A
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C4-C28 \\sim C4-C28A
 with sigma of 0.02
 C71-C82 \\sim C71A-C82A
 with sigma of 0.04
 C28-C56 \\sim C28A-C56A
 with sigma of 0.02
 C48-C65 \\sim C48A-C65A
 with sigma of 0.02
 C28-C73 \\sim C28A-C73A
 with sigma of 0.02
 C48-C74 \\sim C48A-C74A
 with sigma of 0.02
 C28-C86 \\sim C28A-C86A
 with sigma of 0.02
 C17-C69 \\sim C17-C69A
 with sigma of 0.04
 C4-C56 \\sim C4-C56A
 with sigma of 0.04
 C65-C69 \\sim C65A-C69A
 with sigma of 0.04
 C4-C73 \\sim C4-C73A
 with sigma of 0.04
 C69-C74 \\sim C69A-C74A
 with sigma of 0.04
 C4-C86 \\sim C4-C86A
 with sigma of 0.04
 C56-C73 \\sim C56A-C73A
 with sigma of 0.04
 C56-C86 \\sim C56A-C86A
 with sigma of 0.04
 C73-C86 \\sim C73A-C86A
 with sigma of 0.04
 C18-C63 \\sim C18-C63A
 with sigma of 0.02
 C18-C68 \\sim C18-C68A
 with sigma of 0.02
 C18-C79 \\sim C18-C79A
 with sigma of 0.02
 C1A-C1E \\sim C1A-C1C \\sim C1F-C1D \\sim C1B-C1F \\sim C1C-C1E \\sim C1B-C1D
 with sigma of 0.04
 C19-C1F \\sim C19-C1B
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 N31A-C34A \\sim N31-C34 \\sim N1-C43 \\sim N1A-C43A \\sim N37-C45 \\sim
N57-C38 \\sim N57A-C38A ~
 N37A-C45A
 with sigma of 0.04
3. Restrained planarity
 C19, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22A \\sim C34A \\sim C43A \\sim N1A \\sim N31A \\sim N1 \\sim C22 \\sim N31
\\sim C34 \\sim C43: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 2A
C19 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(Cr1) = Uanis(Zn1)
Uanis(Cr2) = Uanis(Zn2)
Uanis(Cr3) = Uanis(Zn3)
Uanis(Cr4) = Uanis(Zn4)
Uanis(Cr5) = Uanis(Zn5)
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
Uanis(Cr8) = Uanis(Zn8)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, N37, C38, C45, N57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, N37A, C38A, C45A, N57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, N1A, N31A, C34A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, N1, N31, C34, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C81, C87, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63, C68, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C84, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C67, C71, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C72, C77, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C56, C73, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C70, C80, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C65, C69, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42A, C81A, C87A, C94A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C72A, C77A, C90A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76A, C84A, C89A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28A, C56A, C73A, C86A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63A, C68A, C79A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36A, C70A, C80A, C83A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41A, C67A, C71A, C82A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48A, C65A, C69A, C74A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cr3)+Sof(Zn3)]+1*[Sof(Cr7)+Sof(Zn7)]+1*[Sof(Cr8)+Sof(Zn8)]+1*[Sof(Cr6)+
 Sof(Zn6)]+1*[Sof(Cr2)+Sof(Zn2)]+1*[Sof(Cr5)+Sof(Zn5)]+1*[Sof(Cr1)+Sof(Zn1)]+1*
 [Sof(Cr4)+Sof(Zn4)]=6 with esd of 0
 Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C87A)=Sof(H87D)=Sof(H87E)=
 Sof(H87F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C42A)=1-FVAR(1)
 Sof(C42)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=
 Sof(H72F)=Sof(C25A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=1-FVAR(2)
 Sof(C25)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(2)
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=
 Sof(H89F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(3)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(3)
 Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=
 Sof(H73F)=Sof(C28A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(4)
 Sof(C28)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(4)
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(5)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(5)
 Sof(C36A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(6)
 Sof(C36)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(6)
 Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C41A)=1-FVAR(7)
 Sof(C41)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C71)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(7)
 Sof(C48A)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(8)
 Sof(C48)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(8)
 Sof(C45A)=Sof(H45A)=Sof(C32A)=Sof(H32A)=Sof(N37A)=Sof(H37A)=Sof(N57A)=
 Sof(H57A)=Sof(C38A)=Sof(H38A)=1-FVAR(9)
 Sof(C32)=Sof(H32)=Sof(N37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C45)=Sof(H45)=
 Sof(N57)=Sof(H57)=FVAR(9)
 Sof(Zn3)=1-FVAR(10)
 Sof(Cr3)=FVAR(10)
 Sof(Zn7)=1-FVAR(11)
 Sof(Cr7)=FVAR(11)
 Sof(Zn8)=1-FVAR(12)
 Sof(Cr8)=FVAR(12)
 Sof(Zn6)=1-FVAR(13)
 Sof(Cr6)=FVAR(13)
 Sof(Zn2)=1-FVAR(14)
 Sof(Cr2)=FVAR(14)
 Sof(Zn5)=1-FVAR(15)
 Sof(Cr5)=FVAR(15)
 Sof(Zn1)=1-FVAR(16)
 Sof(Cr1)=FVAR(16)
 Sof(Zn4)=1-FVAR(17)
 Sof(Cr4)=FVAR(17)
 Sof(C34A)=Sof(H34A)=Sof(C43A)=Sof(H43A)=Sof(N31A)=Sof(H31A)=Sof(C22A)=
 Sof(H22A)=Sof(N1A)=Sof(H1A)=1-FVAR(18)
 Sof(C22)=Sof(H22)=Sof(N1)=Sof(H1)=Sof(N31)=Sof(H31)=Sof(C34)=Sof(H34)=
 Sof(C43)=Sof(H43)=FVAR(18)
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C1A(0.5) C1B(0.5) H1B(0.5)
 C1C(0.5) H1C(0.5) C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5)
7.a Free rotating group:
 C19(C1A,C1B,C1C,C1D,C1E,C1F)
7.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C94(H94A,H94B,
 H94C), C94A(H94D,H94E,H94F), C87A(H87D,H87E,H87F), C81A(H81D,H81E,H81F),
 C90A(H90D,H90E,H90F), C72A(H72D,H72E,H72F), C77A(H77D,H77E,H77F), C84A(H84D,
 H84E,H84F), C89A(H89D,H89E,H89F), C76A(H76D,H76E,H76F), C86A(H86D,H86E,H86F),
 C73A(H73D,H73E,H73F), C56A(H56D,H56E,H56F), C79A(H79D,H79E,H79F), C68A(H68D,
 H68E,H68F), C63A(H63D,H63E,H63F), C83A(H83D,H83E,H83F), C80A(H80D,H80E,H80F),
 C70A(H70D,H70E,H70F), C82A(H82D,H82E,H82F), C67A(H67D,H67E,H67F), C71A(H71D,
 H71E,H71F), C74A(H74D,H74E,H74F), C65A(H65D,H65E,H65F), C69A(H69D,H69E,H69F)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), N1(H1), N31(H31), C32(H32), C34(H34), N37(H37), C38(H38), C43(H43),
 C45(H45), N57(H57), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F),
 C45A(H45A), C32A(H32A), N37A(H37A), N57A(H57A), C38A(H38A), C34A(H34A),
 C43A(H43A), N31A(H31A), C22A(H22A), N1A(H1A)
7.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr3 Cr 0.61958(2) 0.32428(3) 0.67183(2) 0.03359(14) Uani 0.665(3) 1 d . . P . .
Cr7 Cr 0.82691(2) 0.72096(3) 0.69879(2) 0.03440(14) Uani 0.641(3) 1 d . . P . .
Cr8 Cr 0.85093(2) 0.65915(3) 0.60349(2) 0.03225(14) Uani 0.720(3) 1 d . . P . .
Cr6 Cr 0.83459(2) 0.48246(3) 0.54515(2) 0.03367(15) Uani 0.782(3) 1 d . . P . .
Cr2 Cr 0.65645(2) 0.48621(3) 0.74259(2) 0.03316(15) Uani 0.815(3) 1 d . . P . .
Cr5 Cr 0.74943(2) 0.31848(3) 0.53434(2) 0.03377(15) Uani 0.799(3) 1 d . . P . .
Cr1 Cr 0.72675(2) 0.66134(3) 0.74281(2) 0.03278(15) Uani 0.830(3) 1 d . . P . .
Cr4 Cr 0.67335(2) 0.24017(3) 0.59597(2) 0.03622(16) Uani 0.748(3) 1 d . . P . .
Zn3 Zn 0.61958(2) 0.32428(3) 0.67183(2) 0.03359(14) Uani 0.335(3) 1 d . . P . .
Zn7 Zn 0.82691(2) 0.72096(3) 0.69879(2) 0.03440(14) Uani 0.359(3) 1 d . . P . .
Zn8 Zn 0.85093(2) 0.65915(3) 0.60349(2) 0.03225(14) Uani 0.280(3) 1 d . . P . .
Zn6 Zn 0.83459(2) 0.48246(3) 0.54515(2) 0.03367(15) Uani 0.218(3) 1 d . . P . .
Zn2 Zn 0.65645(2) 0.48621(3) 0.74259(2) 0.03316(15) Uani 0.185(3) 1 d . . P . .
Zn5 Zn 0.74943(2) 0.31848(3) 0.53434(2) 0.03377(15) Uani 0.201(3) 1 d . . P . .
Zn1 Zn 0.72675(2) 0.66134(3) 0.74281(2) 0.03278(15) Uani 0.170(3) 1 d . . P . .
Zn4 Zn 0.67335(2) 0.24017(3) 0.59597(2) 0.03622(16) Uani 0.252(3) 1 d . . P . .
F2 F 0.64544(8) 0.43527(11) 0.68424(6) 0.0344(4) Uani 1 1 d . . . . .
F8 F 0.75543(7) 0.66425(11) 0.69326(6) 0.0345(4) Uani 1 1 d . . . . .
F1 F 0.71890(7) 0.54597(11) 0.73471(6) 0.0356(4) Uani 1 1 d . . . . .
F5 F 0.79740(8) 0.40352(11) 0.57056(6) 0.0368(4) Uani 1 1 d . . . . .
F7 F 0.83747(8) 0.63569(11) 0.65976(6) 0.0375(4) Uani 1 1 d . . . . .
F4 F 0.69992(8) 0.33161(11) 0.56893(6) 0.0372(4) Uani 1 1 d . . . . .
F6 F 0.80704(8) 0.56415(12) 0.57653(6) 0.0388(5) Uani 1 1 d . . . . .
F3 F 0.68164(7) 0.30946(11) 0.64781(6) 0.0353(4) Uani 1 1 d . . . . .
O24 O 0.92344(9) 0.59718(15) 0.62685(8) 0.0378(5) Uani 1 1 d . . . . .
O1 O 0.64987(10) 0.67357(15) 0.69658(8) 0.0419(6) Uani 1 1 d . . . . .
O32 O 0.80493(9) 0.64677(14) 0.78910(7) 0.0347(5) Uani 1 1 d . . . . .
O3 O 0.69803(10) 0.66073(14) 0.79330(8) 0.0386(6) Uani 1 1 d . . . . .
O29 O 0.81430(11) 0.80537(14) 0.73862(9) 0.0435(6) Uani 1 1 d . . . . .
O2 O 0.60125(9) 0.56915(14) 0.70814(8) 0.0392(6) Uani 1 1 d . . . . .
O18 O 0.76468(10) 0.49450(15) 0.48954(8) 0.0418(6) Uani 1 1 d . . . . .
O10 O 0.59207(10) 0.27311(15) 0.56347(8) 0.0408(6) Uani 1 1 d . . . . .
O30 O 0.73340(10) 0.77646(15) 0.74994(9) 0.0434(6) Uani 1 1 d . . . . .
O26 O 0.78178(10) 0.78752(14) 0.64468(8) 0.0416(6) Uani 1 1 d . . . . .
O27 O 0.89675(10) 0.75437(15) 0.63060(8) 0.0418(6) Uani 1 1 d . . . . .
O28 O 0.89919(11) 0.76998(15) 0.70223(8) 0.0477(6) Uani 1 1 d . . . . .
O9 O 0.57032(11) 0.35916(16) 0.60878(9) 0.0521(7) Uani 1 1 d . . . . .
O8 O 0.67281(12) 0.29165(15) 0.73322(9) 0.0506(7) Uani 1 1 d . . . . .
O6 O 0.55593(11) 0.34378(16) 0.69294(9) 0.0535(7) Uani 1 1 d . . . . .
O31 O 0.86732(10) 0.65367(17) 0.75309(8) 0.0473(6) Uani 1 1 d . . . . .
O13 O 0.66437(12) 0.17144(15) 0.54285(9) 0.0500(7) Uani 1 1 d . . . . .
O21 O 0.87135(11) 0.56255(16) 0.51902(9) 0.0460(6) Uani 1 1 d . . . . .
O16 O 0.79711(10) 0.24152(15) 0.57966(9) 0.0484(7) Uani 1 1 d . . . . .
O5 O 0.59253(11) 0.42946(16) 0.75044(8) 0.0473(6) Uani 1 1 d . . . . .
O4 O 0.66975(12) 0.53756(16) 0.80154(8) 0.0498(7) Uani 1 1 d . . . . .
O12 O 0.64642(11) 0.15214(15) 0.62425(10) 0.0522(7) Uani 1 1 d . . . . .
O25 O 0.77905(12) 0.72168(17) 0.58207(9) 0.0536(7) Uani 1 1 d . . . . .
O17 O 0.70448(10) 0.39669(16) 0.48883(8) 0.0519(7) Uani 1 1 d . . . . .
O11 O 0.59320(11) 0.21369(15) 0.65759(9) 0.0481(6) Uani 1 1 d . . . . .
O15 O 0.75313(12) 0.20647(16) 0.62691(9) 0.0541(7) Uani 1 1 d . . . . .
O23 O 0.90377(10) 0.47219(16) 0.60127(10) 0.0528(7) Uani 1 1 d . . . . .
O14 O 0.69969(13) 0.23531(16) 0.49699(9) 0.0529(7) Uani 1 1 d . . . . .
O22 O 0.86146(12) 0.68294(16) 0.54597(9) 0.0500(7) Uani 1 1 d . . . . .
O7 O 0.71063(12) 0.40114(17) 0.77375(9) 0.0577(7) Uani 1 1 d . . . . .
O20 O 0.86561(11) 0.39840(17) 0.51746(10) 0.0537(7) Uani 1 1 d . . . . .
O19 O 0.80005(12) 0.30249(17) 0.50025(9) 0.0525(7) Uani 1 1 d . . . . .
C1 C 0.85476(14) 0.6442(2) 0.78841(11) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.60498(14) 0.6333(2) 0.68872(11) 0.0339(7) Uani 1 1 d . . . . .
C3 C 0.71952(14) 0.4564(2) 0.47171(11) 0.0331(7) Uani 1 1 d D . . . .
C4 C 0.93663(14) 0.5256(2) 0.62419(11) 0.0356(7) Uani 1 1 d D . . . .
C5 C 0.55795(15) 0.3181(2) 0.57354(12) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.77367(15) 0.8223(2) 0.75144(11) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.76580(15) 0.7789(2) 0.60230(12) 0.0390(8) Uani 1 1 d D . . . .
C8 C 0.55431(16) 0.3829(2) 0.72650(12) 0.0398(8) Uani 1 1 d . . . . .
C9 C 0.67113(14) 0.1816(2) 0.50545(12) 0.0357(7) Uani 1 1 d . . . . .
C10 C 0.79513(15) 0.2073(2) 0.61464(12) 0.0367(7) Uani 1 1 d . . . . .
C11 C 0.87204(15) 0.6372(2) 0.51807(12) 0.0402(8) Uani 1 1 d . . . . .
C12 C 0.67881(15) 0.6308(2) 0.86044(11) 0.0393(8) Uani 1 1 d . . . . .
C13 C 0.61000(15) 0.1534(2) 0.64295(13) 0.0400(8) Uani 1 1 d D . . . .
C14 C 0.84737(15) 0.3312(2) 0.50226(12) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.68221(14) 0.6082(2) 0.81447(11) 0.0348(7) Uani 1 1 d . . . . .
C16 C 0.91805(15) 0.7815(2) 0.67078(12) 0.0394(8) Uani 1 1 d D . . . .
C17 C 0.70621(18) 0.3276(2) 0.76777(13) 0.0501(9) Uani 1 1 d D . . . .
C18 C 0.90397(15) 0.6302(2) 0.83317(12) 0.0446(8) Uani 1 1 d D . . . .
C22 C 0.6847(4) 0.5398(4) 0.6264(2) 0.0441(17) Uani 0.803(10) 1 d D U P A 1
H22 H 0.691882 0.544582 0.658188 0.053 Uiso 0.803(10) 1 calc R U P A 1
C20 C 0.55032(16) 0.6640(3) 0.65215(14) 0.0529(10) Uani 1 1 d . . . . .
C21 C 0.49650(16) 0.3216(3) 0.54026(14) 0.0524(10) Uani 1 1 d . . . . .
N1 N 0.6508(3) 0.4870(3) 0.59824(16) 0.0520(13) Uani 0.803(10) 1 d D U P A 1
H1 H 0.630433 0.450702 0.605640 0.062 Uiso 0.803(10) 1 calc R U P A 1
C23 C 0.77418(16) 0.9043(2) 0.77236(13) 0.0437(8) Uani 1 1 d . . . . .
C24 C 0.62259(18) 0.6001(3) 0.86282(14) 0.0583(11) Uani 1 1 d . . . . .
H24A H 0.620225 0.614534 0.892342 0.088 Uiso 1 1 calc R U . . .
H24B H 0.590523 0.624005 0.838158 0.088 Uiso 1 1 calc R U . . .
H24C H 0.621005 0.542109 0.859486 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6766(5) 0.4807(7) 0.4255(3) 0.042(2) Uani 0.500(18) 1 d D . P B 1
C26 C 0.50033(17) 0.3751(3) 0.73803(13) 0.0532(10) Uani 1 1 d . . . . .
C27 C 0.88506(16) 0.6789(3) 0.47951(13) 0.0505(9) Uani 1 1 d . . . . .
C28 C 0.9982(6) 0.5036(11) 0.6531(7) 0.061(4) Uani 0.42(4) 1 d D . P C 1
C29 C 0.88504(18) 0.2800(3) 0.48440(14) 0.0599(11) Uani 1 1 d . . . . .
C30 C 0.51618(19) 0.3811(3) 0.78918(14) 0.0582(11) Uani 1 1 d . . . . .
H30A H 0.534882 0.432242 0.799900 0.087 Uiso 1 1 calc R U . . .
H30B H 0.481607 0.377128 0.796690 0.087 Uiso 1 1 calc R U . . .
H30C H 0.542308 0.337701 0.804109 0.087 Uiso 1 1 calc R U . . .
N31 N 0.7061(2) 0.5836(4) 0.60298(18) 0.0579(14) Uani 0.803(10) 1 d D U P A 1
H31 H 0.730261 0.622899 0.613899 0.069 Uiso 0.803(10) 1 calc R U P A 1
C32 C 0.7804(6) 0.4108(10) 0.6593(5) 0.030(3) Uani 0.314(18) 1 d D . P D 1
H32 H 0.751413 0.392798 0.632116 0.035 Uiso 0.314(18) 1 calc R U P D 1
C33 C 0.64345(18) 0.1221(2) 0.46745(14) 0.0533(10) Uani 1 1 d D . . . .
C34 C 0.6527(3) 0.4982(3) 0.55678(17) 0.0432(13) Uani 0.803(10) 1 d D U P A 1
H34 H 0.633686 0.467043 0.530414 0.052 Uiso 0.803(10) 1 calc R U P A 1
C35 C 0.6832(2) 0.7209(2) 0.86785(14) 0.0609(11) Uani 1 1 d . . . . .
H35A H 0.680922 0.733543 0.897616 0.091 Uiso 1 1 calc R U . . .
H35B H 0.719771 0.739757 0.866988 0.091 Uiso 1 1 calc R U . . .
H35C H 0.651850 0.747122 0.843685 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5838(3) 0.0748(4) 0.6504(3) 0.0552(17) Uani 0.784(9) 1 d D . P E 1
N37 N 0.8329(6) 0.4296(18) 0.6648(6) 0.075(7) Uani 0.314(18) 1 d D . P D 1
H37 H 0.851221 0.415937 0.646731 0.090 Uiso 0.314(18) 1 calc R U P D 1
C38 C 0.8543(7) 0.4739(10) 0.7035(7) 0.046(4) Uani 0.314(18) 1 d D . P D 1
H38 H 0.887966 0.505387 0.712640 0.055 Uiso 0.314(18) 1 calc R U P D 1
C39 C 0.72967(18) 0.5902(3) 0.89706(13) 0.0569(11) Uani 1 1 d . . . . .
H39A H 0.729336 0.603008 0.927413 0.085 Uiso 1 1 calc R U . . .
H39B H 0.726748 0.532419 0.892518 0.085 Uiso 1 1 calc R U . . .
H39C H 0.765354 0.609106 0.894576 0.085 Uiso 1 1 calc R U . . .
C40 C 0.50225(18) 0.6625(3) 0.67037(19) 0.0744(14) Uani 1 1 d . . . . .
H40A H 0.467214 0.682270 0.646902 0.112 Uiso 1 1 calc R U . . .
H40B H 0.496265 0.607887 0.678543 0.112 Uiso 1 1 calc R U . . .
H40C H 0.512091 0.696494 0.697497 0.112 Uiso 1 1 calc R U . . .
C41 C 0.9712(4) 0.8332(7) 0.6816(4) 0.054(2) Uani 0.63(3) 1 d D . P F 1
C42 C 0.7241(5) 0.8419(7) 0.5738(4) 0.056(3) Uani 0.511(9) 1 d D . P G 1
C43 C 0.6855(3) 0.5595(5) 0.5589(2) 0.0559(16) Uani 0.803(10) 1 d D U P A 1
H43 H 0.693372 0.582805 0.534185 0.067 Uiso 0.803(10) 1 calc R U P A 1
C44 C 0.93754(17) 0.2573(3) 0.52596(16) 0.0663(13) Uani 1 1 d . . . . .
H44A H 0.925531 0.226430 0.547416 0.099 Uiso 1 1 calc R U . . .
H44B H 0.963569 0.225334 0.516014 0.099 Uiso 1 1 calc R U . . .
H44C H 0.957124 0.305725 0.541032 0.099 Uiso 1 1 calc R U . . .
C45 C 0.8203(9) 0.4648(14) 0.7254(6) 0.056(5) Uani 0.314(18) 1 d D . P D 1
H45 H 0.825653 0.484985 0.754945 0.067 Uiso 0.314(18) 1 calc R U P D 1
C46 C 0.9217(2) 0.7517(3) 0.49819(17) 0.0713(13) Uani 1 1 d . . . . .
H46A H 0.958613 0.735074 0.520528 0.107 Uiso 1 1 calc R U . . .
H46B H 0.927806 0.780223 0.473111 0.107 Uiso 1 1 calc R U . . .
H46C H 0.902397 0.786683 0.513002 0.107 Uiso 1 1 calc R U . . .
C47 C 0.71580(19) 0.9240(3) 0.77425(18) 0.0719(13) Uani 1 1 d . . . . .
H47A H 0.704707 0.882514 0.791368 0.108 Uiso 1 1 calc R U . . .
H47B H 0.717630 0.975389 0.789463 0.108 Uiso 1 1 calc R U . . .
H47C H 0.687534 0.926797 0.743149 0.108 Uiso 1 1 calc R U . . .
C48 C 0.7552(11) 0.2818(17) 0.8043(9) 0.079(8) Uani 0.159(12) 1 d D . P H 1
C49 C 0.8489(2) 0.1622(3) 0.64308(17) 0.0691(12) Uani 1 1 d . . . . .
C50 C 0.9153(2) 0.6217(3) 0.45813(17) 0.0797(15) Uani 1 1 d . . . . .
H50A H 0.952027 0.605877 0.481074 0.120 Uiso 1 1 calc R U . . .
H50B H 0.891569 0.574362 0.446987 0.120 Uiso 1 1 calc R U . . .
H50C H 0.921885 0.647907 0.432565 0.120 Uiso 1 1 calc R U . . .
C51 C 0.48567(19) 0.2609(3) 0.50246(17) 0.0841(17) Uani 1 1 d . . . . .
H51A H 0.492054 0.207286 0.515652 0.126 Uiso 1 1 calc R U . . .
H51B H 0.446163 0.265506 0.481141 0.126 Uiso 1 1 calc R U . . .
H51C H 0.511796 0.270427 0.486139 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5589(2) 0.7493(3) 0.6387(2) 0.0840(16) Uani 1 1 d . . . . .
H52A H 0.590035 0.750447 0.626874 0.126 Uiso 1 1 calc R U . . .
H52B H 0.523636 0.768131 0.615100 0.126 Uiso 1 1 calc R U . . .
H52C H 0.568386 0.783848 0.665573 0.126 Uiso 1 1 calc R U . . .
C53 C 0.8280(2) 0.7047(4) 0.44497(17) 0.0910(18) Uani 1 1 d . . . . .
H53A H 0.804267 0.657703 0.432859 0.136 Uiso 1 1 calc R U . . .
H53B H 0.808731 0.739724 0.459800 0.136 Uiso 1 1 calc R U . . .
H53C H 0.834140 0.733264 0.419909 0.136 Uiso 1 1 calc R U . . .
C54 C 0.9014(3) 0.3271(4) 0.45084(19) 0.103(2) Uani 1 1 d . . . . .
H54A H 0.925653 0.294639 0.439204 0.155 Uiso 1 1 calc R U . . .
H54B H 0.866987 0.343058 0.425420 0.155 Uiso 1 1 calc R U . . .
H54C H 0.922503 0.374645 0.465820 0.155 Uiso 1 1 calc R U . . .
C55 C 0.8171(2) 0.8991(3) 0.82170(16) 0.0819(15) Uani 1 1 d . . . . .
H55A H 0.804389 0.858589 0.838397 0.123 Uiso 1 1 calc R U . . .
H55B H 0.854753 0.884669 0.821404 0.123 Uiso 1 1 calc R U . . .
H55C H 0.819405 0.950769 0.836725 0.123 Uiso 1 1 calc R U . . .
C56 C 1.0065(14) 0.4135(12) 0.6518(13) 0.095(8) Uani 0.42(4) 1 d D . P C 1
H56A H 0.981036 0.386518 0.664658 0.143 Uiso 0.42(4) 1 calc R U P C 1
H56B H 0.997498 0.396336 0.620190 0.143 Uiso 0.42(4) 1 calc R U P C 1
H56C H 1.046188 0.400079 0.669911 0.143 Uiso 0.42(4) 1 calc R U P C 1
N57 N 0.7762(6) 0.4223(11) 0.6993(5) 0.053(4) Uani 0.314(18) 1 d D . P D 1
H57 H 0.748354 0.404462 0.707475 0.063 Uiso 0.314(18) 1 calc R U P D 1
C58 C 0.4868(2) 0.4044(3) 0.52024(19) 0.0960(18) Uani 1 1 d . . . . .
H58A H 0.493829 0.443472 0.544843 0.144 Uiso 1 1 calc R U . . .
H58B H 0.512888 0.414203 0.503942 0.144 Uiso 1 1 calc R U . . .
H58C H 0.447255 0.409282 0.498944 0.144 Uiso 1 1 calc R U . . .
C59 C 0.7933(3) 0.9665(3) 0.7463(2) 0.0957(19) Uani 1 1 d . . . . .
H59A H 0.830826 0.952073 0.745741 0.144 Uiso 1 1 calc R U . . .
H59B H 0.765651 0.969670 0.714967 0.144 Uiso 1 1 calc R U . . .
H59C H 0.795746 1.018261 0.761281 0.144 Uiso 1 1 calc R U . . .
C60 C 0.4573(2) 0.3056(4) 0.5669(2) 0.0943(18) Uani 1 1 d . . . . .
H60A H 0.464135 0.251698 0.579661 0.141 Uiso 1 1 calc R U . . .
H60B H 0.465152 0.344272 0.591787 0.141 Uiso 1 1 calc R U . . .
H60C H 0.417377 0.310443 0.546417 0.141 Uiso 1 1 calc R U . . .
C61 C 0.5366(2) 0.6077(4) 0.61125(16) 0.0932(18) Uani 1 1 d . . . . .
H61A H 0.567856 0.608831 0.599533 0.140 Uiso 1 1 calc R U . . .
H61B H 0.531940 0.553485 0.620854 0.140 Uiso 1 1 calc R U . . .
H61C H 0.501136 0.624735 0.587202 0.140 Uiso 1 1 calc R U . . .
C62 C 0.8535(2) 0.2035(4) 0.4628(2) 0.1008(19) Uani 1 1 d . . . . .
H62A H 0.843240 0.173756 0.485600 0.151 Uiso 1 1 calc R U . . .
H62B H 0.818730 0.217111 0.437004 0.151 Uiso 1 1 calc R U . . .
H62C H 0.878281 0.170655 0.451946 0.151 Uiso 1 1 calc R U . . .
C63 C 0.9446(3) 0.5697(4) 0.8286(2) 0.072(2) Uani 0.782(8) 1 d D . P I 1
H63A H 0.975561 0.562419 0.858112 0.108 Uiso 0.782(8) 1 calc R U P I 1
H63B H 0.924538 0.519097 0.818712 0.108 Uiso 0.782(8) 1 calc R U P I 1
H63C H 0.960444 0.587579 0.805898 0.108 Uiso 0.782(8) 1 calc R U P I 1
C64 C 0.4712(2) 0.2963(4) 0.72041(19) 0.109(2) Uani 1 1 d . . . . .
H64A H 0.461283 0.293491 0.687261 0.163 Uiso 1 1 calc R U . . .
H64B H 0.497133 0.252496 0.735016 0.163 Uiso 1 1 calc R U . . .
H64C H 0.436432 0.291922 0.727597 0.163 Uiso 1 1 calc R U . . .
C65 C 0.7259(18) 0.239(3) 0.8317(15) 0.116(15) Uani 0.159(12) 1 d D . P H 1
H65A H 0.707420 0.277329 0.845264 0.173 Uiso 0.159(12) 1 calc R U P H 1
H65B H 0.697027 0.202542 0.811700 0.173 Uiso 0.159(12) 1 calc R U P H 1
H65C H 0.754090 0.208004 0.856001 0.173 Uiso 0.159(12) 1 calc R U P H 1
C66 C 0.8662(3) 0.1064(3) 0.6110(2) 0.109(2) Uani 1 1 d . . . . .
H66A H 0.871248 0.137759 0.586357 0.163 Uiso 1 1 calc R U . . .
H66B H 0.902120 0.079571 0.628367 0.163 Uiso 1 1 calc R U . . .
H66C H 0.836241 0.066620 0.597842 0.163 Uiso 1 1 calc R U . . .
C67 C 1.0114(7) 0.8134(15) 0.7303(5) 0.105(6) Uani 0.63(3) 1 d D . P F 1
H67A H 0.991767 0.823220 0.751719 0.157 Uiso 0.63(3) 1 calc R U P F 1
H67B H 1.022581 0.757290 0.731891 0.157 Uiso 0.63(3) 1 calc R U P F 1
H67C H 1.045533 0.846941 0.738421 0.157 Uiso 0.63(3) 1 calc R U P F 1
C68 C 0.8821(3) 0.6084(7) 0.8713(2) 0.098(3) Uani 0.782(8) 1 d D . P I 1
H68A H 0.855450 0.649375 0.873514 0.147 Uiso 0.782(8) 1 calc R U P I 1
H68B H 0.862498 0.556977 0.864483 0.147 Uiso 0.782(8) 1 calc R U P I 1
H68C H 0.914388 0.604945 0.900380 0.147 Uiso 0.782(8) 1 calc R U P I 1
C69 C 0.7998(19) 0.343(3) 0.8348(17) 0.16(2) Uani 0.159(12) 1 d D . P H 1
H69A H 0.818287 0.370535 0.816242 0.236 Uiso 0.159(12) 1 calc R U P H 1
H69B H 0.780225 0.382243 0.847162 0.236 Uiso 0.159(12) 1 calc R U P H 1
H69C H 0.828630 0.315113 0.859947 0.236 Uiso 0.159(12) 1 calc R U P H 1
C70 C 0.6137(4) 0.0052(4) 0.6378(3) 0.088(3) Uani 0.784(9) 1 d D . P E 1
H70A H 0.654176 0.005418 0.657406 0.132 Uiso 0.784(9) 1 calc R U P E 1
H70B H 0.596119 -0.044669 0.642142 0.132 Uiso 0.784(9) 1 calc R U P E 1
H70C H 0.610187 0.010058 0.605815 0.132 Uiso 0.784(9) 1 calc R U P E 1
C71 C 1.0012(6) 0.8182(12) 0.6488(5) 0.082(4) Uani 0.63(3) 1 d D . P F 1
H71A H 1.014065 0.762811 0.651411 0.123 Uiso 0.63(3) 1 calc R U P F 1
H71B H 0.974837 0.828350 0.617540 0.123 Uiso 0.63(3) 1 calc R U P F 1
H71C H 1.034206 0.853730 0.655871 0.123 Uiso 0.63(3) 1 calc R U P F 1
C72 C 0.6902(8) 0.5629(9) 0.4112(7) 0.101(6) Uani 0.500(18) 1 d D . P B 1
H72A H 0.688236 0.602624 0.433470 0.152 Uiso 0.500(18) 1 calc R U P B 1
H72B H 0.728609 0.562622 0.409980 0.152 Uiso 0.500(18) 1 calc R U P B 1
H72C H 0.662304 0.576187 0.381011 0.152 Uiso 0.500(18) 1 calc R U P B 1
C73 C 1.0089(16) 0.533(2) 0.7013(7) 0.133(10) Uani 0.42(4) 1 d D . P C 1
H73A H 0.982824 0.505900 0.713519 0.200 Uiso 0.42(4) 1 calc R U P C 1
H73B H 1.048406 0.521503 0.720829 0.200 Uiso 0.42(4) 1 calc R U P C 1
H73C H 1.002225 0.590485 0.700743 0.200 Uiso 0.42(4) 1 calc R U P C 1
C74 C 0.786(2) 0.229(3) 0.7813(13) 0.132(15) Uani 0.159(12) 1 d D . P H 1
H74A H 0.803451 0.261454 0.764286 0.199 Uiso 0.159(12) 1 calc R U P H 1
H74B H 0.815149 0.197755 0.804521 0.199 Uiso 0.159(12) 1 calc R U P H 1
H74C H 0.758087 0.192294 0.760220 0.199 Uiso 0.159(12) 1 calc R U P H 1
C75 C 0.8971(2) 0.2224(4) 0.6593(2) 0.126(2) Uani 1 1 d . . . . .
H75A H 0.900307 0.250348 0.632947 0.189 Uiso 1 1 calc R U . . .
H75B H 0.889159 0.260853 0.679728 0.189 Uiso 1 1 calc R U . . .
H75C H 0.933066 0.194817 0.675797 0.189 Uiso 1 1 calc R U . . .
C76 C 0.6075(4) 0.0620(5) 0.4823(2) 0.092(3) Uani 0.768(9) 1 d D . P J 1
H76A H 0.631841 0.034618 0.510063 0.139 Uiso 0.768(9) 1 calc R U P J 1
H76B H 0.576827 0.090008 0.488463 0.139 Uiso 0.768(9) 1 calc R U P J 1
H76C H 0.590995 0.022981 0.457916 0.139 Uiso 0.768(9) 1 calc R U P J 1
C77 C 0.6161(4) 0.4794(10) 0.4262(4) 0.076(4) Uani 0.500(18) 1 d D . P B 1
H77A H 0.612977 0.518526 0.448306 0.114 Uiso 0.500(18) 1 calc R U P B 1
H77B H 0.588817 0.492626 0.395722 0.114 Uiso 0.500(18) 1 calc R U P B 1
H77C H 0.607644 0.426264 0.434884 0.114 Uiso 0.500(18) 1 calc R U P B 1
C78 C 0.4622(2) 0.4450(5) 0.7153(2) 0.122(2) Uani 1 1 d . . . . .
H78A H 0.451822 0.441490 0.682142 0.183 Uiso 1 1 calc R U . . .
H78B H 0.427588 0.443762 0.722825 0.183 Uiso 1 1 calc R U . . .
H78C H 0.482783 0.494897 0.726370 0.183 Uiso 1 1 calc R U . . .
C79 C 0.9341(3) 0.7117(4) 0.8461(3) 0.096(3) Uani 0.782(8) 1 d D . P I 1
H79A H 0.906933 0.751176 0.849001 0.144 Uiso 0.782(8) 1 calc R U P I 1
H79B H 0.966191 0.706981 0.875168 0.144 Uiso 0.782(8) 1 calc R U P I 1
H79C H 0.948277 0.728473 0.822174 0.144 Uiso 0.782(8) 1 calc R U P I 1
C80 C 0.5906(4) 0.0672(4) 0.7001(3) 0.097(3) Uani 0.784(9) 1 d D . P E 1
H80A H 0.631340 0.065098 0.718948 0.146 Uiso 0.784(9) 1 calc R U P E 1
H80B H 0.573097 0.113148 0.709071 0.146 Uiso 0.784(9) 1 calc R U P E 1
H80C H 0.571956 0.018309 0.704490 0.146 Uiso 0.784(9) 1 calc R U P E 1
C81 C 0.7091(8) 0.8298(9) 0.5230(4) 0.106(6) Uani 0.511(9) 1 d D . P G 1
H81A H 0.694213 0.775916 0.514611 0.158 Uiso 0.511(9) 1 calc R U P G 1
H81B H 0.680101 0.868688 0.506171 0.158 Uiso 0.511(9) 1 calc R U P G 1
H81C H 0.743396 0.837071 0.515387 0.158 Uiso 0.511(9) 1 calc R U P G 1
C82 C 0.9509(8) 0.9178(7) 0.6784(10) 0.133(7) Uani 0.63(3) 1 d D . P F 1
H82A H 0.931538 0.926339 0.700091 0.200 Uiso 0.63(3) 1 calc R U P F 1
H82B H 0.983704 0.953811 0.685656 0.200 Uiso 0.63(3) 1 calc R U P F 1
H82C H 0.924335 0.928432 0.647325 0.200 Uiso 0.63(3) 1 calc R U P F 1
C83 C 0.5211(3) 0.0779(5) 0.6215(4) 0.118(4) Uani 0.784(9) 1 d D . P E 1
H83A H 0.516540 0.082885 0.589235 0.178 Uiso 0.784(9) 1 calc R U P E 1
H83B H 0.502389 0.029089 0.625879 0.178 Uiso 0.784(9) 1 calc R U P E 1
H83C H 0.503530 0.123928 0.630460 0.178 Uiso 0.784(9) 1 calc R U P E 1
C84 C 0.6085(5) 0.1650(5) 0.4256(2) 0.110(4) Uani 0.768(9) 1 d D . P J 1
H84A H 0.590683 0.126638 0.401101 0.165 Uiso 0.768(9) 1 calc R U P J 1
H84B H 0.578804 0.195636 0.431669 0.165 Uiso 0.768(9) 1 calc R U P J 1
H84C H 0.632930 0.201224 0.416282 0.165 Uiso 0.768(9) 1 calc R U P J 1
C85 C 0.8410(3) 0.1177(5) 0.6800(3) 0.168(4) Uani 1 1 d . . . . .
H85A H 0.809450 0.080037 0.667451 0.251 Uiso 1 1 calc R U . . .
H85B H 0.876100 0.088550 0.696841 0.251 Uiso 1 1 calc R U . . .
H85C H 0.832193 0.154586 0.700771 0.251 Uiso 1 1 calc R U . . .
C86 C 1.0371(8) 0.544(2) 0.6335(15) 0.133(11) Uani 0.42(4) 1 d D . P C 1
H86A H 1.029509 0.523844 0.602454 0.200 Uiso 0.42(4) 1 calc R U P C 1
H86B H 1.030665 0.601209 0.632478 0.200 Uiso 0.42(4) 1 calc R U P C 1
H86C H 1.076847 0.532227 0.652564 0.200 Uiso 0.42(4) 1 calc R U P C 1
C87 C 0.7476(6) 0.9240(6) 0.5900(5) 0.098(5) Uani 0.511(9) 1 d D . P G 1
H87A H 0.756497 0.928282 0.622973 0.146 Uiso 0.511(9) 1 calc R U P G 1
H87B H 0.782463 0.932656 0.583343 0.146 Uiso 0.511(9) 1 calc R U P G 1
H87C H 0.719169 0.964273 0.574127 0.146 Uiso 0.511(9) 1 calc R U P G 1
C89 C 0.6935(3) 0.0756(5) 0.4623(3) 0.112(4) Uani 0.768(9) 1 d D . P J 1
H89A H 0.714751 0.048734 0.491162 0.168 Uiso 0.768(9) 1 calc R U P J 1
H89B H 0.678731 0.036023 0.438010 0.168 Uiso 0.768(9) 1 calc R U P J 1
H89C H 0.718857 0.112478 0.454602 0.168 Uiso 0.768(9) 1 calc R U P J 1
C90 C 0.6797(8) 0.4197(10) 0.3910(3) 0.094(6) Uani 0.500(18) 1 d D . P B 1
H90A H 0.652390 0.433773 0.360714 0.141 Uiso 0.500(18) 1 calc R U P B 1
H90B H 0.718349 0.418801 0.390264 0.141 Uiso 0.500(18) 1 calc R U P B 1
H90C H 0.670231 0.367085 0.399706 0.141 Uiso 0.500(18) 1 calc R U P B 1
C94 C 0.6680(4) 0.8329(8) 0.5824(4) 0.089(4) Uani 0.511(9) 1 d D . P G 1
H94A H 0.675271 0.840213 0.614963 0.133 Uiso 0.511(9) 1 calc R U P G 1
H94B H 0.640688 0.873079 0.564717 0.133 Uiso 0.511(9) 1 calc R U P G 1
H94C H 0.652247 0.779710 0.572924 0.133 Uiso 0.511(9) 1 calc R U P G 1
C94A C 0.6853(8) 0.8088(12) 0.5326(6) 0.161(10) Uani 0.489(9) 1 d D . P G 2
H94D H 0.700426 0.769277 0.516941 0.241 Uiso 0.489(9) 1 calc R U P G 2
H94E H 0.658904 0.782932 0.544814 0.241 Uiso 0.489(9) 1 calc R U P G 2
H94F H 0.665009 0.850309 0.510844 0.241 Uiso 0.489(9) 1 calc R U P G 2
C87A C 0.7171(9) 0.9078(10) 0.5983(6) 0.149(9) Uani 0.489(9) 1 d D . P G 2
H87D H 0.690786 0.884469 0.611547 0.223 Uiso 0.489(9) 1 calc R U P G 2
H87E H 0.751193 0.927421 0.622809 0.223 Uiso 0.489(9) 1 calc R U P G 2
H87F H 0.698201 0.952071 0.578215 0.223 Uiso 0.489(9) 1 calc R U P G 2
C81A C 0.7744(5) 0.8806(7) 0.5506(5) 0.096(5) Uani 0.489(9) 1 d D . P G 2
H81D H 0.785107 0.839629 0.532981 0.144 Uiso 0.489(9) 1 calc R U P G 2
H81E H 0.755659 0.924815 0.530369 0.144 Uiso 0.489(9) 1 calc R U P G 2
H81F H 0.808651 0.900165 0.574962 0.144 Uiso 0.489(9) 1 calc R U P G 2
C42A C 0.7340(6) 0.8458(7) 0.5712(5) 0.061(3) Uani 0.489(9) 1 d D . P G 2
C90A C 0.7168(8) 0.4680(12) 0.3936(4) 0.113(6) Uani 0.500(18) 1 d D . P B 2
H90D H 0.752713 0.497824 0.404922 0.169 Uiso 0.500(18) 1 calc R U P B 2
H90E H 0.725037 0.410974 0.394025 0.169 Uiso 0.500(18) 1 calc R U P B 2
H90F H 0.694606 0.484658 0.362334 0.169 Uiso 0.500(18) 1 calc R U P B 2
C72A C 0.6745(8) 0.5748(7) 0.4258(7) 0.093(5) Uani 0.500(18) 1 d D . P B 2
H72D H 0.652584 0.586171 0.445409 0.140 Uiso 0.500(18) 1 calc R U P B 2
H72E H 0.711854 0.600955 0.438384 0.140 Uiso 0.500(18) 1 calc R U P B 2
H72F H 0.653798 0.594978 0.394996 0.140 Uiso 0.500(18) 1 calc R U P B 2
C25A C 0.6830(6) 0.4842(8) 0.4239(4) 0.059(3) Uani 0.500(18) 1 d D . P B 2
C77A C 0.6270(7) 0.4393(13) 0.4077(7) 0.150(9) Uani 0.500(18) 1 d D . P B 2
H77D H 0.606030 0.451030 0.428002 0.225 Uiso 0.500(18) 1 calc R U P B 2
H77E H 0.604108 0.455755 0.376544 0.225 Uiso 0.500(18) 1 calc R U P B 2
H77F H 0.634538 0.382071 0.408234 0.225 Uiso 0.500(18) 1 calc R U P B 2
C84A C 0.5786(7) 0.1394(19) 0.4477(10) 0.099(8) Uani 0.232(9) 1 d D . P J 2
H84D H 0.572289 0.195762 0.439377 0.149 Uiso 0.232(9) 1 calc R U P J 2
H84E H 0.560523 0.106599 0.420455 0.149 Uiso 0.232(9) 1 calc R U P J 2
H84F H 0.561776 0.126837 0.470630 0.149 Uiso 0.232(9) 1 calc R U P J 2
C89A C 0.6613(13) 0.1401(15) 0.4250(7) 0.085(7) Uani 0.232(9) 1 d D . P J 2
H89D H 0.654442 0.196352 0.416724 0.128 Uiso 0.232(9) 1 calc R U P J 2
H89E H 0.701902 0.128052 0.432898 0.128 Uiso 0.232(9) 1 calc R U P J 2
H89F H 0.638608 0.106997 0.399167 0.128 Uiso 0.232(9) 1 calc R U P J 2
C76A C 0.6535(16) 0.0387(9) 0.4799(8) 0.093(8) Uani 0.232(9) 1 d D . P J 2
H76D H 0.633966 0.005524 0.453184 0.140 Uiso 0.232(9) 1 calc R U P J 2
H76E H 0.694609 0.027834 0.490839 0.140 Uiso 0.232(9) 1 calc R U P J 2
H76F H 0.638804 0.026518 0.504178 0.140 Uiso 0.232(9) 1 calc R U P J 2
C86A C 1.0253(7) 0.5154(16) 0.6117(7) 0.116(7) Uani 0.58(4) 1 d D . P C 2
H86D H 1.006279 0.481684 0.585077 0.175 Uiso 0.58(4) 1 calc R U P C 2
H86E H 1.020737 0.571423 0.602372 0.175 Uiso 0.58(4) 1 calc R U P C 2
H86F H 1.066004 0.502168 0.624450 0.175 Uiso 0.58(4) 1 calc R U P C 2
C73A C 1.0275(7) 0.5530(13) 0.6885(7) 0.106(6) Uani 0.58(4) 1 d D . P C 2
H73D H 1.009953 0.543355 0.711306 0.159 Uiso 0.58(4) 1 calc R U P C 2
H73E H 1.068248 0.539844 0.701568 0.159 Uiso 0.58(4) 1 calc R U P C 2
H73F H 1.022981 0.609100 0.679490 0.159 Uiso 0.58(4) 1 calc R U P C 2
C28A C 0.9990(4) 0.5017(8) 0.6472(4) 0.048(3) Uani 0.58(4) 1 d D . P C 2
C56A C 1.0026(10) 0.4138(9) 0.6606(10) 0.091(6) Uani 0.58(4) 1 d D . P C 2
H56D H 0.983816 0.381548 0.633282 0.136 Uiso 0.58(4) 1 calc R U P C 2
H56E H 1.042782 0.398089 0.674423 0.136 Uiso 0.58(4) 1 calc R U P C 2
H56F H 0.983615 0.405566 0.682563 0.136 Uiso 0.58(4) 1 calc R U P C 2
C79A C 0.8967(10) 0.6711(16) 0.8710(6) 0.064(6) Uani 0.218(8) 1 d D . P I 2
H79D H 0.857855 0.662543 0.870375 0.096 Uiso 0.218(8) 1 calc R U P I 2
H79E H 0.924218 0.650518 0.899708 0.096 Uiso 0.218(8) 1 calc R U P I 2
H79F H 0.903219 0.728177 0.868693 0.096 Uiso 0.218(8) 1 calc R U P I 2
C68A C 0.8990(12) 0.5373(9) 0.8404(8) 0.084(7) Uani 0.218(8) 1 d D . P I 2
H68D H 0.903776 0.508313 0.814949 0.125 Uiso 0.218(8) 1 calc R U P I 2
H68E H 0.928704 0.521004 0.869107 0.125 Uiso 0.218(8) 1 calc R U P I 2
H68F H 0.861333 0.525413 0.841623 0.125 Uiso 0.218(8) 1 calc R U P I 2
C63A C 0.9606(7) 0.635(2) 0.8271(8) 0.085(8) Uani 0.218(8) 1 d D . P I 2
H63D H 0.958890 0.604273 0.800117 0.128 Uiso 0.218(8) 1 calc R U P I 2
H63E H 0.969379 0.690569 0.823176 0.128 Uiso 0.218(8) 1 calc R U P I 2
H63F H 0.990378 0.612910 0.854191 0.128 Uiso 0.218(8) 1 calc R U P I 2
C36A C 0.5799(9) 0.0723(10) 0.6393(8) 0.054(5) Uani 0.216(9) 1 d D . P E 2
C83A C 0.5313(11) 0.0833(15) 0.6560(12) 0.085(9) Uani 0.216(9) 1 d D . P E 2
H83D H 0.502690 0.118726 0.635201 0.128 Uiso 0.216(9) 1 calc R U P E 2
H83E H 0.513849 0.031616 0.657200 0.128 Uiso 0.216(9) 1 calc R U P E 2
H83F H 0.545702 0.106804 0.686674 0.128 Uiso 0.216(9) 1 calc R U P E 2
C80A C 0.6231(11) 0.0177(14) 0.6720(10) 0.094(8) Uani 0.216(9) 1 d D . P E 2
H80D H 0.655164 0.009704 0.661667 0.141 Uiso 0.216(9) 1 calc R U P E 2
H80E H 0.636978 0.041526 0.702532 0.141 Uiso 0.216(9) 1 calc R U P E 2
H80F H 0.605125 -0.033662 0.673058 0.141 Uiso 0.216(9) 1 calc R U P E 2
C70A C 0.5609(12) 0.0343(15) 0.5918(8) 0.095(9) Uani 0.216(9) 1 d D . P E 2
H70D H 0.594003 0.028401 0.582452 0.142 Uiso 0.216(9) 1 calc R U P E 2
H70E H 0.544325 -0.018121 0.592728 0.142 Uiso 0.216(9) 1 calc R U P E 2
H70F H 0.532368 0.068299 0.569868 0.142 Uiso 0.216(9) 1 calc R U P E 2
C82A C 0.9461(13) 0.9187(11) 0.6936(10) 0.075(6) Uani 0.37(3) 1 d D . P F 2
H82D H 0.935828 0.910949 0.720592 0.113 Uiso 0.37(3) 1 calc R U P F 2
H82E H 0.976392 0.958691 0.700187 0.113 Uiso 0.37(3) 1 calc R U P F 2
H82F H 0.912489 0.936980 0.668029 0.113 Uiso 0.37(3) 1 calc R U P F 2
C67A C 1.0173(10) 0.8079(18) 0.7201(11) 0.085(7) Uani 0.37(3) 1 d D . P F 2
H67D H 1.029313 0.757685 0.710499 0.127 Uiso 0.37(3) 1 calc R U P F 2
H67E H 1.048919 0.845960 0.728371 0.127 Uiso 0.37(3) 1 calc R U P F 2
H67F H 1.006119 0.798380 0.746543 0.127 Uiso 0.37(3) 1 calc R U P F 2
C71A C 0.9820(16) 0.856(2) 0.6395(9) 0.096(8) Uani 0.37(3) 1 d D . P F 2
H71D H 0.995592 0.806229 0.630635 0.145 Uiso 0.37(3) 1 calc R U P F 2
H71E H 0.948149 0.874534 0.614337 0.145 Uiso 0.37(3) 1 calc R U P F 2
H71F H 1.012051 0.896245 0.646495 0.145 Uiso 0.37(3) 1 calc R U P F 2
C41A C 0.9667(8) 0.8415(11) 0.6811(7) 0.053(4) Uani 0.37(3) 1 d D . P F 2
C48A C 0.7411(3) 0.2753(4) 0.8087(2) 0.0705(18) Uani 0.841(12) 1 d D . P H 2
C74A C 0.7414(5) 0.1894(4) 0.7949(3) 0.118(4) Uani 0.841(12) 1 d D . P H 2
H74D H 0.759116 0.185023 0.771844 0.177 Uiso 0.841(12) 1 calc R U P H 2
H74E H 0.763105 0.157641 0.821735 0.177 Uiso 0.841(12) 1 calc R U P H 2
H74F H 0.702052 0.169580 0.782203 0.177 Uiso 0.841(12) 1 calc R U P H 2
C65A C 0.7140(3) 0.2841(5) 0.8443(2) 0.089(2) Uani 0.841(12) 1 d D . P H 2
H65D H 0.714217 0.340309 0.852690 0.134 Uiso 0.841(12) 1 calc R U P H 2
H65E H 0.674492 0.264901 0.831830 0.134 Uiso 0.841(12) 1 calc R U P H 2
H65F H 0.735545 0.252962 0.871362 0.134 Uiso 0.841(12) 1 calc R U P H 2
C69A C 0.8032(3) 0.3076(6) 0.8272(3) 0.092(3) Uani 0.841(12) 1 d D . P H 2
H69D H 0.820249 0.301436 0.803784 0.138 Uiso 0.841(12) 1 calc R U P H 2
H69E H 0.802883 0.363964 0.834979 0.138 Uiso 0.841(12) 1 calc R U P H 2
H69F H 0.825722 0.277603 0.854555 0.138 Uiso 0.841(12) 1 calc R U P H 2
C19 C 1.1337(9) 0.4861(11) 1.0086(8) 0.275(11) Uani 0.5 1 d DG U P K -1
H19A H 1.154294 0.459708 1.037747 0.412 Uiso 0.5 1 calc R U P K -1
H19B H 1.148785 0.539950 1.009045 0.412 Uiso 0.5 1 calc R U P K -1
H19C H 1.138713 0.455678 0.983665 0.412 Uiso 0.5 1 calc R U P K -1
C1A C 1.0712(9) 0.4905(10) 1.0014(7) 0.193(9) Uani 0.5 1 d DG U P K -1
C1B C 1.0300(10) 0.4592(13) 0.9623(7) 0.208(10) Uani 0.5 1 d DG U P K -1
H1B H 1.041745 0.434393 0.939953 0.250 Uiso 0.5 1 calc R U P K -1
C1C C 0.9726(9) 0.4633(17) 0.9553(8) 0.208(10) Uani 0.5 1 d DG U P K -1
H1C H 0.945229 0.441559 0.928330 0.250 Uiso 0.5 1 calc R U P K -1
C1D C 0.9550(10) 0.4995(17) 0.9878(9) 0.207(9) Uani 0.5 1 d DG U P K -1
H1D H 0.915583 0.502794 0.983181 0.248 Uiso 0.5 1 calc R U P K -1
C1E C 0.9952(11) 0.5308(14) 1.0269(8) 0.200(9) Uani 0.5 1 d DG U P K -1
H1E H 0.983281 0.555288 1.049197 0.240 Uiso 0.5 1 calc R U P K -1
C1F C 1.0526(11) 0.5266(11) 1.0337(6) 0.195(9) Uani 0.5 1 d DG U P K -1
H1F H 1.079744 0.548579 1.060613 0.234 Uiso 0.5 1 calc R U P K -1
C45A C 0.8160(4) 0.4364(6) 0.7312(2) 0.047(2) Uani 0.686(18) 1 d D . P D 2
H45A H 0.819755 0.439178 0.762341 0.056 Uiso 0.686(18) 1 calc R U P D 2
C32A C 0.7959(5) 0.3933(6) 0.6627(3) 0.048(3) Uani 0.686(18) 1 d D . P D 2
H32A H 0.782499 0.360175 0.636423 0.058 Uiso 0.686(18) 1 calc R U P D 2
N37A N 0.8223(4) 0.4616(5) 0.6659(2) 0.059(2) Uani 0.686(18) 1 d D . P D 2
H37A H 0.830489 0.485049 0.643918 0.070 Uiso 0.686(18) 1 calc R U P D 2
N57A N 0.7913(5) 0.3792(8) 0.7015(3) 0.095(4) Uani 0.686(18) 1 d D . P D 2
H57A H 0.774174 0.337430 0.707600 0.114 Uiso 0.686(18) 1 calc R U P D 2
C38A C 0.8346(5) 0.4893(5) 0.7077(3) 0.053(3) Uani 0.686(18) 1 d D . P D 2
H38A H 0.853240 0.538135 0.719182 0.064 Uiso 0.686(18) 1 calc R U P D 2
C34A C 0.6837(13) 0.5101(12) 0.5657(7) 0.046(3) Uani 0.197(10) 1 d D U P A 2
H34A H 0.685932 0.476818 0.541929 0.055 Uiso 0.197(10) 1 calc R U P A 2
C43A C 0.6838(13) 0.5896(12) 0.5662(7) 0.041(3) Uani 0.197(10) 1 d D U P A 2
H43A H 0.683003 0.624176 0.542054 0.049 Uiso 0.197(10) 1 calc R U P A 2
N31A N 0.6851(11) 0.6102(11) 0.6071(6) 0.053(3) Uani 0.197(10) 1 d D U P A 2
H31A H 0.691227 0.658861 0.618101 0.064 Uiso 0.197(10) 1 calc R U P A 2
C22A C 0.676(2) 0.5487(14) 0.6289(10) 0.050(4) Uani 0.197(10) 1 d D U P A 2
H22A H 0.668754 0.548827 0.656532 0.059 Uiso 0.197(10) 1 calc R U P A 2
N1A N 0.6798(11) 0.4867(11) 0.6048(7) 0.052(3) Uani 0.197(10) 1 d D U P A 2
H1A H 0.679620 0.436875 0.613344 0.063 Uiso 0.197(10) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
F2 Cr3 F3 86.89(8) . . ?
F2 Cr3 O9 87.74(10) . . ?
F2 Cr3 O8 90.63(10) . . ?
F2 Cr3 O11 178.41(9) . . ?
F3 Cr3 O9 87.21(9) . . ?
F3 Cr3 O8 89.28(10) . . ?
O8 Cr3 O9 176.21(12) . . ?
O6 Cr3 F2 91.47(9) . . ?
O6 Cr3 F3 176.63(11) . . ?
O6 Cr3 O9 89.79(12) . . ?
O6 Cr3 O8 93.68(12) . . ?
O6 Cr3 O11 89.21(11) . . ?
O11 Cr3 F3 92.36(9) . . ?
O11 Cr3 O9 90.83(11) . . ?
O11 Cr3 O8 90.76(11) . . ?
F8 Cr7 O29 93.11(9) . . ?
F8 Cr7 O26 88.64(9) . . ?
F8 Cr7 O31 88.18(9) . . ?
F7 Cr7 F8 85.15(8) . . ?
F7 Cr7 O29 178.22(9) . . ?
F7 Cr7 O26 92.35(9) . . ?
F7 Cr7 O31 88.72(9) . . ?
O29 Cr7 O26 87.99(11) . . ?
O29 Cr7 O31 90.84(11) . . ?
O28 Cr7 F8 175.71(10) . . ?
O28 Cr7 F7 90.65(9) . . ?
O28 Cr7 O29 91.09(10) . . ?
O28 Cr7 O26 92.39(10) . . ?
O28 Cr7 O31 90.87(11) . . ?
O31 Cr7 O26 176.55(10) . . ?
F7 Cr8 O24 89.66(9) . . ?
F7 Cr8 O27 92.16(9) . . ?
F7 Cr8 O25 88.92(10) . . ?
F7 Cr8 O22 177.95(10) . . ?
F6 Cr8 F7 88.41(8) . . ?
F6 Cr8 O24 91.73(9) . . ?
F6 Cr8 O27 178.82(9) . . ?
F6 Cr8 O25 89.07(10) . . ?
F6 Cr8 O22 90.57(10) . . ?
O27 Cr8 O24 87.25(10) . . ?
O27 Cr8 O25 91.97(11) . . ?
O25 Cr8 O24 178.35(10) . . ?
O22 Cr8 O24 92.15(11) . . ?
O22 Cr8 O27 88.90(11) . . ?
O22 Cr8 O25 89.28(11) . . ?
F5 Cr6 F6 87.93(8) . . ?
F5 Cr6 O18 91.54(9) . . ?
F5 Cr6 O21 179.39(11) . . ?
F5 Cr6 O23 88.44(10) . . ?
F5 Cr6 O20 90.89(10) . . ?
F6 Cr6 O18 90.58(9) . . ?
F6 Cr6 O21 91.91(10) . . ?
F6 Cr6 O23 88.24(10) . . ?
F6 Cr6 O20 176.38(11) . . ?
O21 Cr6 O18 87.88(10) . . ?
O21 Cr6 O23 92.14(11) . . ?
O23 Cr6 O18 178.82(12) . . ?
O20 Cr6 O18 92.88(11) . . ?
O20 Cr6 O21 89.30(11) . . ?
O20 Cr6 O23 88.30(12) . . ?
F2 Cr2 F1 87.48(8) . . ?
F2 Cr2 O2 87.81(9) . . ?
F2 Cr2 O5 93.36(9) . . ?
F2 Cr2 O4 178.43(10) . . ?
F2 Cr2 O7 89.23(10) . . ?
F1 Cr2 O2 90.27(9) . . ?
F1 Cr2 O5 178.18(10) . . ?
F1 Cr2 O4 91.20(9) . . ?
F1 Cr2 O7 89.65(10) . . ?
O5 Cr2 O2 88.14(11) . . ?
O5 Cr2 O4 87.98(10) . . ?
O5 Cr2 O7 91.98(12) . . ?
O4 Cr2 O2 93.05(11) . . ?
O4 Cr2 O7 89.91(12) . . ?
O7 Cr2 O2 177.04(11) . . ?
F5 Cr5 O16 88.47(10) . . ?
F5 Cr5 O17 90.33(10) . . ?
F5 Cr5 O14 178.40(11) . . ?
F5 Cr5 O19 91.90(10) . . ?
F4 Cr5 F5 88.63(8) . . ?
F4 Cr5 O16 90.91(9) . . ?
F4 Cr5 O17 90.84(10) . . ?
F4 Cr5 O14 90.99(10) . . ?
F4 Cr5 O19 178.46(11) . . ?
O17 Cr5 O16 177.86(11) . . ?
O14 Cr5 O16 93.09(12) . . ?
O14 Cr5 O17 88.12(12) . . ?
O19 Cr5 O16 87.65(11) . . ?
O19 Cr5 O17 90.61(12) . . ?
O19 Cr5 O14 88.53(11) . . ?
F8 Cr1 F1 88.27(8) . . ?
F8 Cr1 O1 87.40(9) . . ?
F8 Cr1 O32 92.02(8) . . ?
F8 Cr1 O3 178.82(9) . . ?
F8 Cr1 O30 91.49(9) . . ?
F1 Cr1 O1 88.94(9) . . ?
F1 Cr1 O32 89.97(9) . . ?
F1 Cr1 O3 92.90(9) . . ?
O1 Cr1 O32 178.79(11) . . ?
O3 Cr1 O1 92.76(10) . . ?
O3 Cr1 O32 87.84(10) . . ?
O30 Cr1 F1 179.02(11) . . ?
O30 Cr1 O1 90.10(11) . . ?
O30 Cr1 O32 90.98(10) . . ?
O30 Cr1 O3 87.35(10) . . ?
F4 Cr4 O10 90.32(9) . . ?
F3 Cr4 F4 86.71(8) . . ?
F3 Cr4 O10 92.48(9) . . ?
F3 Cr4 O13 179.09(11) . . ?
F3 Cr4 O12 91.38(10) . . ?
F3 Cr4 O15 88.63(10) . . ?
O13 Cr4 F4 92.63(9) . . ?
O13 Cr4 O10 86.90(11) . . ?
O12 Cr4 F4 177.99(10) . . ?
O12 Cr4 O10 89.16(11) . . ?
O12 Cr4 O13 89.27(11) . . ?
O12 Cr4 O15 90.85(11) . . ?
O15 Cr4 F4 89.71(10) . . ?
O15 Cr4 O10 178.89(11) . . ?
O15 Cr4 O13 91.99(12) . . ?
Cr2 F2 Cr3 121.85(9) . . ?
Cr1 F8 Cr7 121.89(9) . . ?
Cr2 F1 Cr1 122.81(9) . . ?
Cr5 F5 Cr6 123.14(9) . . ?
Cr8 F7 Cr7 121.48(10) . . ?
Cr5 F4 Cr4 122.31(10) . . ?
Cr8 F6 Cr6 123.10(9) . . ?
Cr4 F3 Cr3 122.11(9) . . ?
C4 O24 Cr8 134.6(2) . . ?
C2 O1 Cr1 131.3(2) . . ?
C1 O32 Cr1 135.7(2) . . ?
C15 O3 Cr1 135.3(2) . . ?
C6 O29 Cr7 133.9(2) . . ?
C2 O2 Cr2 134.8(2) . . ?
C3 O18 Cr6 135.6(2) . . ?
C5 O10 Cr4 134.1(2) . . ?
C6 O30 Cr1 130.3(2) . . ?
C7 O26 Cr7 134.5(2) . . ?
C16 O27 Cr8 133.9(2) . . ?
C16 O28 Cr7 128.8(2) . . ?
C5 O9 Cr3 125.6(2) . . ?
C17 O8 Cr3 135.2(3) . . ?
C8 O6 Cr3 130.3(2) . . ?
C1 O31 Cr7 127.5(2) . . ?
C9 O13 Cr4 134.2(2) . . ?
C11 O21 Cr6 134.9(2) . . ?
C10 O16 Cr5 136.5(2) . . ?
C8 O5 Cr2 135.5(2) . . ?
C15 O4 Cr2 131.2(2) . . ?
C13 O12 Cr4 128.8(2) . . ?
C7 O25 Cr8 127.3(2) . . ?
C3 O17 Cr5 131.3(2) . . ?
C13 O11 Cr3 136.1(2) . . ?
C10 O15 Cr4 131.9(2) . . ?
C4 O23 Cr6 129.1(2) . . ?
C9 O14 Cr5 133.3(2) . . ?
C11 O22 Cr8 130.3(2) . . ?
C17 O7 Cr2 129.4(3) . . ?
C14 O20 Cr6 132.3(2) . . ?
C14 O19 Cr5 135.0(2) . . ?
O32 C1 O31 124.9(3) . . ?
O32 C1 C18 118.2(3) . . ?
O31 C1 C18 116.9(3) . . ?
O1 C2 C20 117.6(3) . . ?
O2 C2 O1 125.6(3) . . ?
O2 C2 C20 116.8(3) . . ?
O18 C3 O17 125.6(3) . . ?
O18 C3 C25 120.5(5) . . ?
O18 C3 C25A 114.4(6) . . ?
O17 C3 C25 113.8(5) . . ?
O17 C3 C25A 119.9(6) . . ?
O24 C4 C28 115.3(8) . . ?
O24 C4 C28A 118.1(6) . . ?
O23 C4 O24 126.0(3) . . ?
O23 C4 C28 118.8(8) . . ?
O23 C4 C28A 115.7(6) . . ?
O10 C5 C21 117.6(3) . . ?
O9 C5 O10 125.4(3) . . ?
O9 C5 C21 117.1(3) . . ?
O29 C6 O30 125.7(3) . . ?
O29 C6 C23 117.4(3) . . ?
O30 C6 C23 116.9(3) . . ?
O26 C7 O25 125.6(3) . . ?
O26 C7 C42 115.5(6) . . ?
O26 C7 C42A 119.4(6) . . ?
O25 C7 C42 118.8(6) . . ?
O25 C7 C42A 114.5(6) . . ?
O6 C8 O5 125.4(3) . . ?
O6 C8 C26 116.9(3) . . ?
O5 C8 C26 117.6(3) . . ?
O13 C9 C33 117.8(3) . . ?
O14 C9 O13 125.6(3) . . ?
O14 C9 C33 116.6(3) . . ?
O16 C10 C49 115.7(3) . . ?
O15 C10 O16 125.4(3) . . ?
O15 C10 C49 118.9(3) . . ?
O21 C11 O22 125.7(3) . . ?
O21 C11 C27 119.0(3) . . ?
O22 C11 C27 115.3(4) . . ?
C15 C12 C24 109.2(3) . . ?
C15 C12 C35 111.4(3) . . ?
C15 C12 C39 106.4(3) . . ?
C24 C12 C35 110.1(3) . . ?
C24 C12 C39 110.3(3) . . ?
C35 C12 C39 109.4(3) . . ?
O12 C13 C36 119.0(4) . . ?
O12 C13 C36A 111.8(8) . . ?
O11 C13 O12 125.9(3) . . ?
O11 C13 C36 115.1(4) . . ?
O11 C13 C36A 121.6(9) . . ?
O20 C14 O19 125.0(3) . . ?
O20 C14 C29 117.4(3) . . ?
O19 C14 C29 117.5(4) . . ?
O3 C15 O4 125.7(3) . . ?
O3 C15 C12 117.6(3) . . ?
O4 C15 C12 116.7(3) . . ?
O27 C16 C41 116.8(6) . . ?
O27 C16 C41A 117.9(7) . . ?
O28 C16 O27 125.8(3) . . ?
O28 C16 C41 117.4(6) . . ?
O28 C16 C41A 115.9(8) . . ?
O8 C17 C48 120.2(12) . . ?
O8 C17 C48A 116.5(4) . . ?
O7 C17 O8 126.8(4) . . ?
O7 C17 C48 112.1(12) . . ?
O7 C17 C48A 116.5(4) . . ?
C1 C18 C68 111.1(4) . . ?
C1 C18 C79 105.2(4) . . ?
C1 C18 C68A 101.8(9) . . ?
C63 C18 C1 112.1(4) . . ?
C63 C18 C68 111.4(5) . . ?
C63 C18 C79 110.1(5) . . ?
C68 C18 C79 106.7(6) . . ?
C79A C18 C1 112.8(9) . . ?
C79A C18 C68A 108.2(15) . . ?
C79A C18 C63A 119.0(16) . . ?
C63A C18 C1 111.5(9) . . ?
C63A C18 C68A 101.3(17) . . ?
N1 C22 H22 126.3 . . ?
N31 C22 H22 126.3 . . ?
N31 C22 N1 107.5(5) . . ?
C2 C20 C52 110.3(3) . . ?
C2 C20 C61 106.9(3) . . ?
C40 C20 C2 109.5(4) . . ?
C40 C20 C52 109.3(4) . . ?
C40 C20 C61 109.7(4) . . ?
C52 C20 C61 111.1(4) . . ?
C5 C21 C60 108.1(4) . . ?
C51 C21 C5 111.3(3) . . ?
C51 C21 C60 109.9(4) . . ?
C58 C21 C5 107.1(4) . . ?
C58 C21 C51 109.8(4) . . ?
C58 C21 C60 110.5(4) . . ?
C22 N1 H1 125.7 . . ?
C22 N1 C34 108.6(5) . . ?
C34 N1 H1 125.7 . . ?
C6 C23 C55 106.1(3) . . ?
C47 C23 C6 110.7(3) . . ?
C47 C23 C55 107.9(4) . . ?
C59 C23 C6 110.4(3) . . ?
C59 C23 C47 111.6(4) . . ?
C59 C23 C55 109.9(4) . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 C72 111.6(10) . . ?
C3 C25 C77 110.5(8) . . ?
C77 C25 C72 110.2(10) . . ?
C90 C25 C3 107.4(8) . . ?
C90 C25 C72 109.2(11) . . ?
C90 C25 C77 107.8(10) . . ?
C30 C26 C8 109.2(3) . . ?
C30 C26 C64 110.7(4) . . ?
C30 C26 C78 109.1(4) . . ?
C64 C26 C8 109.9(4) . . ?
C64 C26 C78 111.4(5) . . ?
C78 C26 C8 106.5(3) . . ?
C46 C27 C11 109.6(3) . . ?
C46 C27 C50 110.5(4) . . ?
C50 C27 C11 109.9(4) . . ?
C53 C27 C11 106.3(3) . . ?
C53 C27 C46 109.4(4) . . ?
C53 C27 C50 111.0(4) . . ?
C4 C28 C56 110.1(14) . . ?
C73 C28 C4 106.8(12) . . ?
C73 C28 C56 111.7(15) . . ?
C86 C28 C4 108.6(12) . . ?
C86 C28 C56 108.7(15) . . ?
C86 C28 C73 110.9(14) . . ?
C14 C29 C44 106.5(3) . . ?
C14 C29 C62 110.2(4) . . ?
C44 C29 C62 108.5(4) . . ?
C54 C29 C14 108.9(4) . . ?
C54 C29 C44 111.2(4) . . ?
C54 C29 C62 111.3(4) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 N31 H31 125.3 . . ?
C22 N31 C43 109.3(5) . . ?
C43 N31 H31 125.3 . . ?
N37 C32 H32 127.4 . . ?
N37 C32 N57 105.2(12) . . ?
N57 C32 H32 127.4 . . ?
C9 C33 C76 110.3(4) . . ?
C9 C33 C89 104.9(4) . . ?
C9 C33 C84A 108.0(9) . . ?
C9 C33 C89A 110.3(9) . . ?
C76 C33 C89 106.8(6) . . ?
C84 C33 C9 109.5(4) . . ?
C84 C33 C76 111.5(6) . . ?
C84 C33 C89 113.7(7) . . ?
C84A C33 C89A 101.7(17) . . ?
C76A C33 C9 115.9(10) . . ?
C76A C33 C84A 110.2(19) . . ?
C76A C33 C89A 109.7(15) . . ?
N1 C34 H34 126.1 . . ?
C43 C34 N1 107.8(5) . . ?
C43 C34 H34 126.1 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C70 C36 C13 110.1(5) . . ?
C80 C36 C13 109.6(5) . . ?
C80 C36 C70 108.7(7) . . ?
C83 C36 C13 106.8(6) . . ?
C83 C36 C70 112.2(8) . . ?
C83 C36 C80 109.4(7) . . ?
C32 N37 H37 126.1 . . ?
C32 N37 C38 107.9(11) . . ?
C38 N37 H37 126.1 . . ?
N37 C38 H38 126.6 . . ?
C45 C38 N37 106.7(11) . . ?
C45 C38 H38 126.6 . . ?
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C16 C41 C67 107.9(9) . . ?
C71 C41 C16 111.5(8) . . ?
C71 C41 C67 109.6(9) . . ?
C71 C41 C82 110.8(9) . . ?
C82 C41 C16 106.0(9) . . ?
C82 C41 C67 111.0(11) . . ?
C7 C42 C94 107.9(8) . . ?
C81 C42 C7 112.4(10) . . ?
C81 C42 C87 113.2(11) . . ?
C81 C42 C94 106.0(11) . . ?
C87 C42 C7 109.4(9) . . ?
C87 C42 C94 107.6(11) . . ?
N31 C43 H43 126.6 . . ?
C34 C43 N31 106.8(5) . . ?
C34 C43 H43 126.6 . . ?
C29 C44 H44A 109.5 . . ?
C29 C44 H44B 109.5 . . ?
C29 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45 126.2 . . ?
C38 C45 N57 107.5(10) . . ?
N57 C45 H45 126.2 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C47 H47A 109.5 . . ?
C23 C47 H47B 109.5 . . ?
C23 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C48 C69 109(2) . . ?
C65 C48 C17 103.9(19) . . ?
C65 C48 C69 111(2) . . ?
C65 C48 C74 115(2) . . ?
C74 C48 C17 110.0(18) . . ?
C74 C48 C69 108(2) . . ?
C10 C49 C66 108.5(4) . . ?
C75 C49 C10 107.2(4) . . ?
C75 C49 C66 104.2(5) . . ?
C85 C49 C10 112.2(4) . . ?
C85 C49 C66 111.1(5) . . ?
C85 C49 C75 113.3(6) . . ?
C27 C50 H50A 109.5 . . ?
C27 C50 H50B 109.5 . . ?
C27 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C21 C51 H51A 109.5 . . ?
C21 C51 H51B 109.5 . . ?
C21 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C53 H53A 109.5 . . ?
C27 C53 H53B 109.5 . . ?
C27 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 109.5 . . ?
C29 C54 H54B 109.5 . . ?
C29 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C55 H55A 109.5 . . ?
C23 C55 H55B 109.5 . . ?
C23 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C28 C56 H56A 109.5 . . ?
C28 C56 H56B 109.5 . . ?
C28 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C32 N57 C45 109.6(10) . . ?
C32 N57 H57 125.2 . . ?
C45 N57 H57 125.2 . . ?
C21 C58 H58A 109.5 . . ?
C21 C58 H58B 109.5 . . ?
C21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C23 C59 H59A 109.5 . . ?
C23 C59 H59B 109.5 . . ?
C23 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C21 C60 H60A 109.5 . . ?
C21 C60 H60B 109.5 . . ?
C21 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C20 C61 H61A 109.5 . . ?
C20 C61 H61B 109.5 . . ?
C20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C29 C62 H62A 109.5 . . ?
C29 C62 H62B 109.5 . . ?
C29 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C18 C63 H63A 109.5 . . ?
C18 C63 H63B 109.5 . . ?
C18 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C26 C64 H64A 109.5 . . ?
C26 C64 H64B 109.5 . . ?
C26 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C65 H65A 109.5 . . ?
C48 C65 H65B 109.5 . . ?
C48 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C49 C66 H66A 109.5 . . ?
C49 C66 H66B 109.5 . . ?
C49 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C41 C67 H67A 109.5 . . ?
C41 C67 H67B 109.5 . . ?
C41 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C18 C68 H68A 109.5 . . ?
C18 C68 H68B 109.5 . . ?
C18 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 H69A 109.5 . . ?
C48 C69 H69B 109.5 . . ?
C48 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C70 H70A 109.5 . . ?
C36 C70 H70B 109.5 . . ?
C36 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C41 C71 H71A 109.5 . . ?
C41 C71 H71B 109.5 . . ?
C41 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C25 C72 H72A 109.5 . . ?
C25 C72 H72B 109.5 . . ?
C25 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C28 C73 H73A 109.5 . . ?
C28 C73 H73B 109.5 . . ?
C28 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C48 C74 H74A 109.5 . . ?
C48 C74 H74B 109.5 . . ?
C48 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C49 C75 H75A 109.5 . . ?
C49 C75 H75B 109.5 . . ?
C49 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C33 C76 H76A 109.5 . . ?
C33 C76 H76B 109.5 . . ?
C33 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C25 C77 H77A 109.5 . . ?
C25 C77 H77B 109.5 . . ?
C25 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C26 C78 H78A 109.5 . . ?
C26 C78 H78B 109.5 . . ?
C26 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C18 C79 H79A 109.5 . . ?
C18 C79 H79B 109.5 . . ?
C18 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C36 C80 H80A 109.5 . . ?
C36 C80 H80B 109.5 . . ?
C36 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C42 C81 H81A 109.5 . . ?
C42 C81 H81B 109.5 . . ?
C42 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C41 C82 H82A 109.5 . . ?
C41 C82 H82B 109.5 . . ?
C41 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C36 C83 H83A 109.5 . . ?
C36 C83 H83B 109.5 . . ?
C36 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C33 C84 H84A 109.5 . . ?
C33 C84 H84B 109.5 . . ?
C33 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C49 C85 H85A 109.5 . . ?
C49 C85 H85B 109.5 . . ?
C49 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C28 C86 H86A 109.5 . . ?
C28 C86 H86B 109.5 . . ?
C28 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C42 C87 H87A 109.5 . . ?
C42 C87 H87B 109.5 . . ?
C42 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C33 C89 H89A 109.5 . . ?
C33 C89 H89B 109.5 . . ?
C33 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C25 C90 H90A 109.5 . . ?
C25 C90 H90B 109.5 . . ?
C25 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C42 C94 H94A 109.5 . . ?
C42 C94 H94B 109.5 . . ?
C42 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C42A C94A H94D 109.5 . . ?
C42A C94A H94E 109.5 . . ?
C42A C94A H94F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C42A C87A H87D 109.5 . . ?
C42A C87A H87E 109.5 . . ?
C42A C87A H87F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C42A C81A H81D 109.5 . . ?
C42A C81A H81E 109.5 . . ?
C42A C81A H81F 109.5 . . ?
C94A C42A C7 107.4(11) . . ?
C87A C42A C7 110.0(10) . . ?
C87A C42A C94A 115.4(14) . . ?
C87A C42A C81A 110.2(12) . . ?
C81A C42A C7 106.6(8) . . ?
C81A C42A C94A 106.9(12) . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C25A C90A H90D 109.5 . . ?
C25A C90A H90E 109.5 . . ?
C25A C90A H90F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C25A C72A H72D 109.5 . . ?
C25A C72A H72E 109.5 . . ?
C25A C72A H72F 109.5 . . ?
C3 C25A C72A 107.8(11) . . ?
C90A C25A C3 106.7(9) . . ?
C90A C25A C72A 108.7(11) . . ?
C90A C25A C77A 111.4(12) . . ?
C77A C25A C3 109.5(9) . . ?
C77A C25A C72A 112.4(12) . . ?
C25A C77A H77D 109.5 . . ?
C25A C77A H77E 109.5 . . ?
C25A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C33 C84A H84D 109.5 . . ?
C33 C84A H84E 109.5 . . ?
C33 C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C33 C89A H89D 109.5 . . ?
C33 C89A H89E 109.5 . . ?
C33 C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C33 C76A H76D 109.5 . . ?
C33 C76A H76E 109.5 . . ?
C33 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C28A C86A H86D 109.5 . . ?
C28A C86A H86E 109.5 . . ?
C28A C86A H86F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C28A C73A H73D 109.5 . . ?
C28A C73A H73E 109.5 . . ?
C28A C73A H73F 109.5 . . ?
C4 C28A C56A 109.6(11) . . ?
C86A C28A C4 104.9(9) . . ?
C86A C28A C56A 110.6(11) . . ?
C73A C28A C4 110.3(8) . . ?
C73A C28A C86A 110.4(10) . . ?
C73A C28A C56A 110.8(11) . . ?
C28A C56A H56D 109.5 . . ?
C28A C56A H56E 109.5 . . ?
C28A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C18 C79A H79D 109.5 . . ?
C18 C79A H79E 109.5 . . ?
C18 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C18 C68A H68D 109.5 . . ?
C18 C68A H68E 109.5 . . ?
C18 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C18 C63A H63D 109.5 . . ?
C18 C63A H63E 109.5 . . ?
C18 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C83A C36A C13 107.6(14) . . ?
C83A C36A C80A 108.2(19) . . ?
C83A C36A C70A 112.6(19) . . ?
C80A C36A C13 105.9(15) . . ?
C80A C36A C70A 107.7(18) . . ?
C70A C36A C13 114.5(14) . . ?
C36A C83A H83D 109.5 . . ?
C36A C83A H83E 109.5 . . ?
C36A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C36A C80A H80D 109.5 . . ?
C36A C80A H80E 109.5 . . ?
C36A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C36A C70A H70D 109.5 . . ?
C36A C70A H70E 109.5 . . ?
C36A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C41A C82A H82D 109.5 . . ?
C41A C82A H82E 109.5 . . ?
C41A C82A H82F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C41A C67A H67D 109.5 . . ?
C41A C67A H67E 109.5 . . ?
C41A C67A H67F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C41A C71A H71D 109.5 . . ?
C41A C71A H71E 109.5 . . ?
C41A C71A H71F 109.5 . . ?
C82A C41A C16 107.5(14) . . ?
C82A C41A C67A 112.2(16) . . ?
C82A C41A C71A 107.9(14) . . ?
C67A C41A C16 107.3(14) . . ?
C71A C41A C16 110.9(13) . . ?
C71A C41A C67A 111.0(15) . . ?
C17 C48A C69A 107.8(5) . . ?
C74A C48A C17 111.5(5) . . ?
C74A C48A C69A 109.5(7) . . ?
C65A C48A C17 106.7(5) . . ?
C65A C48A C74A 110.9(7) . . ?
C65A C48A C69A 110.4(6) . . ?
C48A C74A H74D 109.5 . . ?
C48A C74A H74E 109.5 . . ?
C48A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C48A C65A H65D 109.5 . . ?
C48A C65A H65E 109.5 . . ?
C48A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C48A C69A H69D 109.5 . . ?
C48A C69A H69E 109.5 . . ?
C48A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1A C19 H19A 109.5 . . ?
C1A C19 H19B 109.5 . . ?
C1A C19 H19C 109.5 . . ?
C1B C1A C19 121.1 . . ?
C1B C1A C1F 117.8 . . ?
C1F C1A C19 121.1 . . ?
C1A C1B H1B 119.2 . . ?
C1C C1B C1A 121.6 . . ?
C1C C1B H1B 119.2 . . ?
C1B C1C H1C 120.2 . . ?
C1B C1C C1D 119.6 . . ?
C1D C1C H1C 120.2 . . ?
C1C C1D H1D 120.1 . . ?
C1E C1D C1C 119.7 . . ?
C1E C1D H1D 120.1 . . ?
C1D C1E H1E 119.8 . . ?
C1F C1E C1D 120.4 . . ?
C1F C1E H1E 119.8 . . ?
C1A C1F H1F 119.6 . . ?
C1E C1F C1A 120.9 . . ?
C1E C1F H1F 119.6 . . ?
N57A C45A H45A 127.4 . . ?
N57A C45A C38A 105.3(6) . . ?
C38A C45A H45A 127.4 . . ?
N37A C32A H32A 126.2 . . ?
N57A C32A H32A 126.2 . . ?
N57A C32A N37A 107.6(6) . . ?
C32A N37A H37A 125.8 . . ?
C32A N37A C38A 108.4(6) . . ?
C38A N37A H37A 125.8 . . ?
C45A N57A H57A 124.7 . . ?
C32A N57A C45A 110.7(6) . . ?
C32A N57A H57A 124.7 . . ?
C45A C38A H38A 126.0 . . ?
N37A C38A C45A 108.0(6) . . ?
N37A C38A H38A 126.0 . . ?
C43A C34A H34A 126.7 . . ?
N1A C34A H34A 126.7 . . ?
N1A C34A C43A 106.6(12) . . ?
C34A C43A H43A 127.0 . . ?
N31A C43A C34A 105.9(12) . . ?
N31A C43A H43A 127.0 . . ?
C43A N31A H31A 124.6 . . ?
C22A N31A C43A 110.8(14) . . ?
C22A N31A H31A 124.6 . . ?
N31A C22A H22A 127.3 . . ?
N31A C22A N1A 105.5(14) . . ?
N1A C22A H22A 127.3 . . ?
C34A N1A H1A 125.0 . . ?
C22A N1A C34A 110.0(14) . . ?
C22A N1A H1A 125.0 . . ?
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
Cr3 F2 1.9681(19) . ?
Cr3 F3 1.9759(18) . ?
Cr3 O9 2.007(3) . ?
Cr3 O8 1.987(3) . ?
Cr3 O6 1.965(3) . ?
Cr3 O11 1.970(2) . ?
Cr7 F8 1.9841(18) . ?
Cr7 F7 1.965(2) . ?
Cr7 O29 1.991(2) . ?
Cr7 O26 2.009(2) . ?
Cr7 O28 1.960(2) . ?
Cr7 O31 1.992(3) . ?
Cr8 F7 1.9542(18) . ?
Cr8 F6 1.952(2) . ?
Cr8 O24 1.994(2) . ?
Cr8 O27 1.976(2) . ?
Cr8 O25 1.985(3) . ?
Cr8 O22 1.957(2) . ?
Cr6 F5 1.9506(19) . ?
Cr6 F6 1.956(2) . ?
Cr6 O18 1.991(2) . ?
Cr6 O21 1.970(2) . ?
Cr6 O23 1.987(3) . ?
Cr6 O20 1.961(3) . ?
Cr2 F2 1.9491(18) . ?
Cr2 F1 1.9514(18) . ?
Cr2 O2 1.989(2) . ?
Cr2 O5 1.957(2) . ?
Cr2 O4 1.959(2) . ?
Cr2 O7 1.974(3) . ?
Cr5 F5 1.9499(19) . ?
Cr5 F4 1.9348(19) . ?
Cr5 O16 1.976(2) . ?
Cr5 O17 1.970(3) . ?
Cr5 O14 1.958(3) . ?
Cr5 O19 1.952(2) . ?
Cr1 F8 1.9352(18) . ?
Cr1 F1 1.9572(19) . ?
Cr1 O1 1.964(2) . ?
Cr1 O32 1.993(2) . ?
Cr1 O3 1.963(2) . ?
Cr1 O30 1.949(2) . ?
Cr4 F4 1.9841(19) . ?
Cr4 F3 1.9502(19) . ?
Cr4 O10 2.003(2) . ?
Cr4 O13 1.974(3) . ?
Cr4 O12 1.966(3) . ?
Cr4 O15 1.969(3) . ?
O24 C4 1.258(4) . ?
O1 C2 1.261(4) . ?
O32 C1 1.260(4) . ?
O3 C15 1.253(4) . ?
O29 C6 1.257(4) . ?
O2 C2 1.258(4) . ?
O18 C3 1.246(4) . ?
O10 C5 1.265(4) . ?
O30 C6 1.259(4) . ?
O26 C7 1.252(4) . ?
O27 C16 1.265(4) . ?
O28 C16 1.254(4) . ?
O9 C5 1.245(4) . ?
O8 C17 1.261(5) . ?
O6 C8 1.255(4) . ?
O31 C1 1.267(4) . ?
O13 C9 1.257(4) . ?
O21 C11 1.256(5) . ?
O16 C10 1.256(4) . ?
O5 C8 1.257(4) . ?
O4 C15 1.258(4) . ?
O12 C13 1.252(4) . ?
O25 C7 1.261(4) . ?
O17 C3 1.259(4) . ?
O11 C13 1.248(4) . ?
O15 C10 1.246(4) . ?
O23 C4 1.256(4) . ?
O14 C9 1.240(4) . ?
O22 C11 1.263(4) . ?
O7 C17 1.250(5) . ?
O20 C14 1.248(4) . ?
O19 C14 1.263(4) . ?
C1 C18 1.519(5) . ?
C2 C20 1.528(5) . ?
C3 C25 1.519(10) . ?
C3 C25A 1.524(11) . ?
C4 C28 1.529(12) . ?
C4 C28A 1.523(9) . ?
C5 C21 1.522(5) . ?
C6 C23 1.525(5) . ?
C7 C42 1.531(10) . ?
C7 C42A 1.515(11) . ?
C8 C26 1.529(5) . ?
C9 C33 1.519(5) . ?
C10 C49 1.525(5) . ?
C11 C27 1.532(5) . ?
C12 C15 1.524(4) . ?
C12 C24 1.530(5) . ?
C12 C35 1.530(5) . ?
C12 C39 1.537(5) . ?
C13 C36 1.532(7) . ?
C13 C36A 1.542(16) . ?
C14 C29 1.527(5) . ?
C16 C41 1.526(9) . ?
C16 C41A 1.526(13) . ?
C17 C48 1.550(18) . ?
C17 C48A 1.542(6) . ?
C18 C63 1.483(6) . ?
C18 C68 1.530(7) . ?
C18 C79 1.547(7) . ?
C18 C79A 1.439(15) . ?
C18 C68A 1.589(16) . ?
C18 C63A 1.502(15) . ?
C22 H22 0.9500 . ?
C22 N1 1.324(8) . ?
C22 N31 1.286(6) . ?
C20 C40 1.510(6) . ?
C20 C52 1.531(6) . ?
C20 C61 1.531(6) . ?
C21 C51 1.514(6) . ?
C21 C58 1.510(6) . ?
C21 C60 1.529(6) . ?
N1 H1 0.8800 . ?
N1 C34 1.333(6) . ?
C23 C47 1.525(5) . ?
C23 C55 1.538(6) . ?
C23 C59 1.508(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C72 1.528(12) . ?
C25 C77 1.528(12) . ?
C25 C90 1.514(12) . ?
C26 C30 1.512(5) . ?
C26 C64 1.519(6) . ?
C26 C78 1.521(7) . ?
C27 C46 1.516(6) . ?
C27 C50 1.524(6) . ?
C27 C53 1.516(6) . ?
C28 C56 1.530(14) . ?
C28 C73 1.523(15) . ?
C28 C86 1.491(14) . ?
C29 C44 1.532(6) . ?
C29 C54 1.490(7) . ?
C29 C62 1.535(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 H31 0.8800 . ?
N31 C43 1.354(7) . ?
C32 H32 0.9500 . ?
C32 N37 1.305(13) . ?
C32 N57 1.310(12) . ?
C33 C76 1.535(8) . ?
C33 C84 1.478(8) . ?
C33 C89 1.536(8) . ?
C33 C84A 1.548(16) . ?
C33 C89A 1.579(16) . ?
C33 C76A 1.454(15) . ?
C34 H34 0.9500 . ?
C34 C43 1.306(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C70 1.518(9) . ?
C36 C80 1.510(9) . ?
C36 C83 1.510(9) . ?
N37 H37 0.8800 . ?
N37 C38 1.360(12) . ?
C38 H38 0.9500 . ?
C38 C45 1.283(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C67 1.535(11) . ?
C41 C71 1.500(10) . ?
C41 C82 1.501(10) . ?
C42 C81 1.514(14) . ?
C42 C87 1.516(13) . ?
C42 C94 1.533(14) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 N57 1.325(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C65 1.505(19) . ?
C48 C69 1.569(19) . ?
C48 C74 1.518(19) . ?
C49 C66 1.549(7) . ?
C49 C75 1.520(8) . ?
C49 C85 1.452(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N57 H57 0.8800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C94A C42A 1.511(16) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C87A C42A 1.500(14) . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C81A C42A 1.504(14) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C90A C25A 1.509(13) . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C72A C25A 1.543(13) . ?
C25A C77A 1.513(13) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C86A C28A 1.506(11) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C73A C28A 1.506(11) . ?
C28A C56A 1.529(12) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C36A C83A 1.505(18) . ?
C36A C80A 1.507(19) . ?
C36A C70A 1.531(18) . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C82A C41A 1.501(15) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A C41A 1.521(15) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C71A C41A 1.505(14) . ?
C48A C74A 1.509(9) . ?
C48A C65A 1.509(9) . ?
C48A C69A 1.554(9) . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C1A 1.5050 . ?
C1A C1B 1.3933 . ?
C1A C1F 1.3962 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3788 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3899 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3807 . ?
C1E H1E 0.9500 . ?
C1E C1F 1.3794 . ?
C1F H1F 0.9500 . ?
C45A H45A 0.9500 . ?
C45A N57A 1.325(8) . ?
C45A C38A 1.341(8) . ?
C32A H32A 0.9500 . ?
C32A N37A 1.313(9) . ?
C32A N57A 1.287(8) . ?
N37A H37A 0.8800 . ?
N37A C38A 1.320(7) . ?
N57A H57A 0.8800 . ?
C38A H38A 0.9500 . ?
C34A H34A 0.9500 . ?
C34A C43A 1.337(15) . ?
C34A N1A 1.326(13) . ?
C43A H43A 0.9500 . ?
C43A N31A 1.316(13) . ?
N31A H31A 0.8800 . ?
N31A C22A 1.304(14) . ?
C22A H22A 0.9500 . ?
C22A N1A 1.310(14) . ?
N1A H1A 0.8800 . ?
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
Cr3 O9 C5 O10 -41.4(5) . . . . ?
Cr3 O9 C5 C21 137.8(3) . . . . ?
Cr3 O8 C17 O7 7.5(7) . . . . ?
Cr3 O8 C17 C48 -160.7(14) . . . . ?
Cr3 O8 C17 C48A -178.7(4) . . . . ?
Cr3 O6 C8 O5 12.0(6) . . . . ?
Cr3 O6 C8 C26 -170.1(3) . . . . ?
Cr3 O11 C13 O12 -14.9(7) . . . . ?
Cr3 O11 C13 C36 163.3(4) . . . . ?
Cr3 O11 C13 C36A 175.2(10) . . . . ?
Cr7 O29 C6 O30 17.8(6) . . . . ?
Cr7 O29 C6 C23 -164.7(2) . . . . ?
Cr7 O26 C7 O25 -5.0(6) . . . . ?
Cr7 O26 C7 C42 171.5(6) . . . . ?
Cr7 O26 C7 C42A -176.8(6) . . . . ?
Cr7 O28 C16 O27 -9.5(6) . . . . ?
Cr7 O28 C16 C41 170.2(6) . . . . ?
Cr7 O28 C16 C41A 163.0(10) . . . . ?
Cr7 O31 C1 O32 31.2(5) . . . . ?
Cr7 O31 C1 C18 -147.7(3) . . . . ?
Cr8 O24 C4 O23 5.1(6) . . . . ?
Cr8 O24 C4 C28 -173.0(10) . . . . ?
Cr8 O24 C4 C28A 179.5(6) . . . . ?
Cr8 O27 C16 O28 -27.4(6) . . . . ?
Cr8 O27 C16 C41 152.9(6) . . . . ?
Cr8 O27 C16 C41A 160.2(10) . . . . ?
Cr8 O25 C7 O26 -30.9(5) . . . . ?
Cr8 O25 C7 C42 152.7(6) . . . . ?
Cr8 O25 C7 C42A 141.2(6) . . . . ?
Cr8 O22 C11 O21 9.3(6) . . . . ?
Cr8 O22 C11 C27 -172.5(2) . . . . ?
Cr6 O18 C3 O17 5.8(6) . . . . ?
Cr6 O18 C3 C25 -174.6(5) . . . . ?
Cr6 O18 C3 C25A -170.3(7) . . . . ?
Cr6 O21 C11 O22 22.6(6) . . . . ?
Cr6 O21 C11 C27 -155.6(3) . . . . ?
Cr6 O23 C4 O24 26.7(5) . . . . ?
Cr6 O23 C4 C28 -155.2(10) . . . . ?
Cr6 O23 C4 C28A -147.8(6) . . . . ?
Cr6 O20 C14 O19 2.6(6) . . . . ?
Cr6 O20 C14 C29 -177.9(3) . . . . ?
Cr2 O2 C2 O1 -20.6(5) . . . . ?
Cr2 O2 C2 C20 158.7(3) . . . . ?
Cr2 O5 C8 O6 19.4(6) . . . . ?
Cr2 O5 C8 C26 -158.5(3) . . . . ?
Cr2 O4 C15 O3 -12.2(6) . . . . ?
Cr2 O4 C15 C12 169.1(2) . . . . ?
Cr2 O7 C17 O8 18.9(7) . . . . ?
Cr2 O7 C17 C48 -172.1(13) . . . . ?
Cr2 O7 C17 C48A -154.8(4) . . . . ?
Cr5 O16 C10 O15 11.2(6) . . . . ?
Cr5 O16 C10 C49 -170.1(3) . . . . ?
Cr5 O17 C3 O18 -24.0(6) . . . . ?
Cr5 O17 C3 C25 156.4(5) . . . . ?
Cr5 O17 C3 C25A 151.9(7) . . . . ?
Cr5 O14 C9 O13 5.6(6) . . . . ?
Cr5 O14 C9 C33 -172.7(3) . . . . ?
Cr5 O19 C14 O20 -26.5(6) . . . . ?
Cr5 O19 C14 C29 153.9(3) . . . . ?
Cr1 O1 C2 O2 -6.0(5) . . . . ?
Cr1 O1 C2 C20 174.7(2) . . . . ?
Cr1 O32 C1 O31 2.0(6) . . . . ?
Cr1 O32 C1 C18 -179.0(2) . . . . ?
Cr1 O3 C15 O4 -15.8(6) . . . . ?
Cr1 O3 C15 C12 162.9(2) . . . . ?
Cr1 O30 C6 O29 16.8(5) . . . . ?
Cr1 O30 C6 C23 -160.7(2) . . . . ?
Cr4 O10 C5 O9 4.7(6) . . . . ?
Cr4 O10 C5 C21 -174.5(3) . . . . ?
Cr4 O13 C9 O14 19.4(6) . . . . ?
Cr4 O13 C9 C33 -162.2(3) . . . . ?
Cr4 O12 C13 O11 -19.0(6) . . . . ?
Cr4 O12 C13 C36 162.9(4) . . . . ?
Cr4 O12 C13 C36A 151.8(9) . . . . ?
Cr4 O15 C10 O16 10.3(6) . . . . ?
Cr4 O15 C10 C49 -168.3(3) . . . . ?
O24 C4 C28 C56 172.5(18) . . . . ?
O24 C4 C28 C73 51.1(18) . . . . ?
O24 C4 C28 C86 -68.6(18) . . . . ?
O24 C4 C28A C86A -88.5(12) . . . . ?
O24 C4 C28A C73A 30.5(15) . . . . ?
O24 C4 C28A C56A 152.7(12) . . . . ?
O1 C2 C20 C40 -132.1(4) . . . . ?
O1 C2 C20 C52 -11.8(5) . . . . ?
O1 C2 C20 C61 109.1(4) . . . . ?
O32 C1 C18 C63 134.1(5) . . . . ?
O32 C1 C18 C68 8.9(6) . . . . ?
O32 C1 C18 C79 -106.2(5) . . . . ?
O32 C1 C18 C79A -38.8(14) . . . . ?
O32 C1 C18 C68A 76.9(12) . . . . ?
O32 C1 C18 C63A -175.7(16) . . . . ?
O29 C6 C23 C47 164.9(3) . . . . ?
O29 C6 C23 C55 -78.3(4) . . . . ?
O29 C6 C23 C59 40.8(5) . . . . ?
O2 C2 C20 C40 48.6(5) . . . . ?
O2 C2 C20 C52 168.8(4) . . . . ?
O2 C2 C20 C61 -70.3(5) . . . . ?
O18 C3 C25 C72 -12.2(13) . . . . ?
O18 C3 C25 C77 -135.2(9) . . . . ?
O18 C3 C25 C90 107.4(11) . . . . ?
O18 C3 C25A C90A 64.9(13) . . . . ?
O18 C3 C25A C72A -51.8(14) . . . . ?
O18 C3 C25A C77A -174.4(13) . . . . ?
O10 C5 C21 C51 6.9(5) . . . . ?
O10 C5 C21 C58 -113.2(4) . . . . ?
O10 C5 C21 C60 127.7(4) . . . . ?
O30 C6 C23 C47 -17.4(5) . . . . ?
O30 C6 C23 C55 99.4(4) . . . . ?
O30 C6 C23 C59 -141.5(4) . . . . ?
O26 C7 C42 C81 177.1(9) . . . . ?
O26 C7 C42 C87 50.4(12) . . . . ?
O26 C7 C42 C94 -66.4(10) . . . . ?
O26 C7 C42A C94A -137.3(11) . . . . ?
O26 C7 C42A C87A -11.0(15) . . . . ?
O26 C7 C42A C81A 108.4(10) . . . . ?
O27 C16 C41 C67 -141.7(11) . . . . ?
O27 C16 C41 C71 -21.3(12) . . . . ?
O27 C16 C41 C82 99.3(12) . . . . ?
O27 C16 C41A C82A 116.0(14) . . . . ?
O27 C16 C41A C67A -123.1(16) . . . . ?
O27 C16 C41A C71A -2(2) . . . . ?
O28 C16 C41 C67 38.6(13) . . . . ?
O28 C16 C41 C71 159.0(10) . . . . ?
O28 C16 C41 C82 -80.4(13) . . . . ?
O28 C16 C41A C82A -57.1(17) . . . . ?
O28 C16 C41A C67A 63.8(19) . . . . ?
O28 C16 C41A C71A -174.8(18) . . . . ?
O9 C5 C21 C51 -172.3(4) . . . . ?
O9 C5 C21 C58 67.6(5) . . . . ?
O9 C5 C21 C60 -51.5(5) . . . . ?
O8 C17 C48 C65 -78(3) . . . . ?
O8 C17 C48 C69 163(3) . . . . ?
O8 C17 C48 C74 45(3) . . . . ?
O8 C17 C48A C74A 16.5(9) . . . . ?
O8 C17 C48A C65A -104.7(6) . . . . ?
O8 C17 C48A C69A 136.7(6) . . . . ?
O6 C8 C26 C30 146.4(4) . . . . ?
O6 C8 C26 C64 24.9(5) . . . . ?
O6 C8 C26 C78 -95.9(5) . . . . ?
O31 C1 C18 C63 -46.8(6) . . . . ?
O31 C1 C18 C68 -172.1(5) . . . . ?
O31 C1 C18 C79 72.9(5) . . . . ?
O31 C1 C18 C79A 140.2(14) . . . . ?
O31 C1 C18 C68A -104.1(12) . . . . ?
O31 C1 C18 C63A 3.3(16) . . . . ?
O13 C9 C33 C76 4.2(6) . . . . ?
O13 C9 C33 C84 127.2(6) . . . . ?
O13 C9 C33 C89 -110.5(6) . . . . ?
O13 C9 C33 C84A 74.8(16) . . . . ?
O13 C9 C33 C89A -174.8(13) . . . . ?
O13 C9 C33 C76A -49.4(17) . . . . ?
O21 C11 C27 C46 -141.6(4) . . . . ?
O21 C11 C27 C50 -20.0(5) . . . . ?
O21 C11 C27 C53 100.2(5) . . . . ?
O16 C10 C49 C66 -51.0(5) . . . . ?
O16 C10 C49 C75 60.9(6) . . . . ?
O16 C10 C49 C85 -174.0(6) . . . . ?
O5 C8 C26 C30 -35.5(5) . . . . ?
O5 C8 C26 C64 -157.1(4) . . . . ?
O5 C8 C26 C78 82.1(5) . . . . ?
O12 C13 C36 C70 6.8(9) . . . . ?
O12 C13 C36 C80 126.3(6) . . . . ?
O12 C13 C36 C83 -115.2(7) . . . . ?
O12 C13 C36A C83A -171.4(16) . . . . ?
O12 C13 C36A C80A 73.1(17) . . . . ?
O12 C13 C36A C70A -45.5(19) . . . . ?
O25 C7 C42 C81 -6.2(13) . . . . ?
O25 C7 C42 C87 -132.8(9) . . . . ?
O25 C7 C42 C94 110.4(9) . . . . ?
O25 C7 C42A C94A 50.0(13) . . . . ?
O25 C7 C42A C87A 176.3(11) . . . . ?
O25 C7 C42A C81A -64.2(11) . . . . ?
O17 C3 C25 C72 167.4(11) . . . . ?
O17 C3 C25 C77 44.4(11) . . . . ?
O17 C3 C25 C90 -73.0(12) . . . . ?
O17 C3 C25A C90A -111.5(11) . . . . ?
O17 C3 C25A C72A 131.9(10) . . . . ?
O17 C3 C25A C77A 9.2(15) . . . . ?
O11 C13 C36 C70 -171.5(6) . . . . ?
O11 C13 C36 C80 -52.0(7) . . . . ?
O11 C13 C36 C83 66.4(8) . . . . ?
O11 C13 C36A C83A 0(2) . . . . ?
O11 C13 C36A C80A -115.7(16) . . . . ?
O11 C13 C36A C70A 125.7(16) . . . . ?
O15 C10 C49 C66 127.8(4) . . . . ?
O15 C10 C49 C75 -120.3(5) . . . . ?
O15 C10 C49 C85 4.7(7) . . . . ?
O23 C4 C28 C56 -6(2) . . . . ?
O23 C4 C28 C73 -127.2(19) . . . . ?
O23 C4 C28 C86 113(2) . . . . ?
O23 C4 C28A C86A 86.5(12) . . . . ?
O23 C4 C28A C73A -154.6(13) . . . . ?
O23 C4 C28A C56A -32.3(14) . . . . ?
O14 C9 C33 C76 -177.4(5) . . . . ?
O14 C9 C33 C84 -54.3(7) . . . . ?
O14 C9 C33 C89 68.0(6) . . . . ?
O14 C9 C33 C84A -106.7(16) . . . . ?
O14 C9 C33 C89A 3.6(13) . . . . ?
O14 C9 C33 C76A 129.1(17) . . . . ?
O22 C11 C27 C46 40.0(5) . . . . ?
O22 C11 C27 C50 161.6(4) . . . . ?
O22 C11 C27 C53 -78.1(5) . . . . ?
O7 C17 C48 C65 112(3) . . . . ?
O7 C17 C48 C69 -6(3) . . . . ?
O7 C17 C48 C74 -124(3) . . . . ?
O7 C17 C48A C74A -169.1(6) . . . . ?
O7 C17 C48A C65A 69.7(7) . . . . ?
O7 C17 C48A C69A -48.9(8) . . . . ?
O20 C14 C29 C44 68.2(5) . . . . ?
O20 C14 C29 C54 -51.9(5) . . . . ?
O20 C14 C29 C62 -174.3(4) . . . . ?
O19 C14 C29 C44 -112.3(4) . . . . ?
O19 C14 C29 C54 127.7(5) . . . . ?
O19 C14 C29 C62 5.3(5) . . . . ?
C22 N1 C34 C43 -2.8(8) . . . . ?
C22 N31 C43 C34 -2.3(8) . . . . ?
N1 C22 N31 C43 0.6(9) . . . . ?
N1 C34 C43 N31 3.0(7) . . . . ?
C24 C12 C15 O3 134.4(4) . . . . ?
C24 C12 C15 O4 -46.8(5) . . . . ?
N31 C22 N1 C34 1.3(8) . . . . ?
C32 N37 C38 C45 15(3) . . . . ?
C35 C12 C15 O3 12.5(5) . . . . ?
C35 C12 C15 O4 -168.7(3) . . . . ?
N37 C32 N57 C45 15(2) . . . . ?
N37 C38 C45 N57 -6(2) . . . . ?
C38 C45 N57 C32 -6(2) . . . . ?
C39 C12 C15 O3 -106.6(4) . . . . ?
C39 C12 C15 O4 72.2(4) . . . . ?
N57 C32 N37 C38 -18(3) . . . . ?
C19 C1A C1B C1C -179.6 . . . . ?
C19 C1A C1F C1E 179.8 . . . . ?
C1A C1B C1C C1D 0.0 . . . . ?
C1B C1A C1F C1E 0.2 . . . . ?
C1B C1C C1D C1E -0.2 . . . . ?
C1C C1D C1E C1F 0.3 . . . . ?
C1D C1E C1F C1A -0.3 . . . . ?
C1F C1A C1B C1C 0.0 . . . . ?
C32A N37A C38A C45A 0.9(11) . . . . ?
N37A C32A N57A C45A -1.9(12) . . . . ?
N57A C45A C38A N37A -2.0(12) . . . . ?
N57A C32A N37A C38A 0.6(11) . . . . ?
C38A C45A N57A C32A 2.4(12) . . . . ?
C34A C43A N31A C22A -11(4) . . . . ?
C43A C34A N1A C22A 1(4) . . . . ?
C43A N31A C22A N1A 11(5) . . . . ?
N31A C22A N1A C34A -8(4) . . . . ?
N1A C34A C43A N31A 5(3) . . . . ?
