# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rrepw279
_database_code_depnum_ccdc_archive 'CCDC 2057528'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_rrepw279            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals only diffracted to 1.1 A of resolution, so the data 
was trimmed accordingly
;
_vrf_PLAT201_rrepw279            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         24 Report
RESPONSE: 
Disordered atoms were refined isotropically to maximize the data/parameter 
ratio
;
_vrf_PLAT341_rrepw279            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0178 Ang.  
RESPONSE: 
Large amount of disorder were found in the pivalate ligands, causing a low
precision of the C-C bonds.
;
_vrf_PLAT430_rrepw279            
;
PROBLEM: Short Inter D...A Contact  O4       ..O2A      .       2.83 Ang.  
RESPONSE: Disordered ligands were modelled were possible. 
;
# end Validation Reply Form 


_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[Cr7NiF8(O2CBu)16](ImCH2NH2(CH2)2C6H5)[Cu(O2C5HF6)2OCCH3]'
_chemical_formula_moiety         
'C80 H144 Cr8 F8 O32, C22 H18 Cu F12 N3 O4, 0.189(H2 O)'
_chemical_formula_sum            'C102 H162.41 Cr8 Cu F20 N3 O36.20'
_chemical_formula_weight         2869.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.1451(14)
_cell_length_b                   28.4820(15)
_cell_length_c                   36.1611(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28988(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    104(7)
_cell_measurement_theta_max      66.9390
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11888
_exptl_crystal_preparation       '40 degrees C'
_exptl_crystal_recrystallization_method 'Warm acetone / slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38107
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        45.013
_diffrn_reflns_theta_max         45.013
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  46.00   1.00   10.00    --    5.00  72.00-123.00   26
  2  ω    -69.00 -20.00   1.00   10.00    --  -45.90 -71.00 -17.00   49
  3  ω   -135.00 -49.00   1.00   13.00    -- -107.20  71.00 112.00   86
  4  ω   -142.00 -19.00   1.00   13.00    -- -107.20  72.00-123.00  123
  5  ω    -73.00  27.00   1.00    8.00    --  -45.90  57.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7863
_reflns_number_total             11313
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     719
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2469
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-O1
 -3 with sigma of 0.02
 O38-O4
 -3 with sigma of 0.02
 F4-C5 = F6-C5 = F5-C5
 1.35 with sigma of 0.02
 F1-C2 = F2-C2 = F3-C2
 1.35 with sigma of 0.02
 C1A-C106 = C105-C104
 1.5 with sigma of 0.02
 N3-C97 = N3A-C97A
 1.45 with sigma of 0.02
 N3A-C106 = N3-C105
 1.45 with sigma of 0.02
 C104-C102
 1.45 with sigma of 0.02
 C97-C15 = C97A-C15
 1.5 with sigma of 0.02
 C1A-C109
 2.4 with sigma of 0.02
 C1A-C108
 1.45 with sigma of 0.02
 F4A-C5A = F6A-C5A = F5A-C5A = F3A-C2A = F1A-C2A = F2A-C2A = F2-C2 = F1-C2 =
 F3-C2 = F6-C5 = F5-C5 = F4-C5
 1.35 with sigma of 0.02
 F6-F5
 2.35 with sigma of 0.02
 F3A-F2A
 2.35 with sigma of 0.02
 F6A-F5A
 2.35 with sigma of 0.02
 F6-F4
 2.35 with sigma of 0.02
 C18-C21 \\sim C18A-C21A
 with sigma of 0.02
 Cu1-O1 \\sim Cu1-O38
 with sigma of 0.02
 Cu1-C1 \\sim Cu1-C115
 with sigma of 0.04
 O1-C1 \\sim O38-C115
 with sigma of 0.02
 Cu1A-N1 \\sim Cu1-N1
 with sigma of 0.02
 O1-C2 \\sim O38-C2A
 with sigma of 0.04
 O1-C3 \\sim O38-C3A
 with sigma of 0.04
 Cu1-C4 \\sim Cu1-C4A
 with sigma of 0.04
 O38-C115 \\sim O1-C1 \\sim O2-C4 \\sim O2A-C4A
 with sigma of 0.002
 Cu1-O2 \\sim Cu1-O2A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 F2-C1 \\sim F2A-C115
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.04
 F3-C1 \\sim F3A-C115
 with sigma of 0.04
 C17-C21 \\sim C17-C21A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 C4-C1 \\sim C4A-C115
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.02
 C2-C1 \\sim C2A-C115
 with sigma of 0.02
 C1-C3 \\sim C115-C3A
 with sigma of 0.02
 F1-C1 \\sim F1A-C115
 with sigma of 0.04
 C104-C105 \\sim C1A-C106
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17-C20A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 F6-C5 \\sim F6A-C5A
 with sigma of 0.02
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 N3-C104 \\sim N3A-C1A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 N3-C97 \\sim N3A-C97A
 with sigma of 0.02
 F3-C2 \\sim F3A-C2A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C97-C105 \\sim C97A-C106
 with sigma of 0.04
 C15-N3 \\sim C15-N3A
 with sigma of 0.04
 N3-C105 \\sim N3A-C106
 with sigma of 0.02
 F4-C4 \\sim F4A-C4A
 with sigma of 0.04
 F1-C2 \\sim F1A-C2A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C4 \\sim F5A-C4A
 with sigma of 0.04
 C50-C51 \\sim C50A-C51A
 with sigma of 0.04
 C38-C41 \\sim C38A-C41A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.04
 F6-C4 \\sim F6A-C4A
 with sigma of 0.04
 C73-C76 \\sim C73A-C76A
 with sigma of 0.02
 C73-C75 \\sim C73A-C75A
 with sigma of 0.02
 C72-C76 \\sim C72-C76A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 C72-C74 \\sim C72-C74A
 with sigma of 0.04
 C37-C41 \\sim C37-C41A
 with sigma of 0.04
 C74-C76 \\sim C74A-C76A
 with sigma of 0.04
 F2-C2 \\sim F2A-C2A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.04
 C75-C76 \\sim C75A-C76A
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 C48-C51 \\sim C48A-C51A
 with sigma of 0.02
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C37-C39 \\sim C37-C39A
 with sigma of 0.04
 C72-C73 \\sim C72-C73A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.02
 C63-C66 \\sim C63A-C66A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.04
 C62-C65 \\sim C62-C65A
 with sigma of 0.04
 C62-C66 \\sim C62-C66A
 with sigma of 0.04
 C64-C65 \\sim C64A-C65A
 with sigma of 0.04
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.04
 C47-C49 \\sim C47-C49A
 with sigma of 0.04
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C47-C51 \\sim C47-C51A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.02
 C72-C75 \\sim C72-C75A
 with sigma of 0.04
 C43-C46 \\sim C43A-C46A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.04
 C42-C45 \\sim C42-C45A
 with sigma of 0.04
 C42-C46 \\sim C42-C46A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.02
 C15-C97 \\sim C15-C97A
 with sigma of 0.02
 F4A-C4A \\sim C4A-F5A
 with sigma of 0.02
 F5A-C4A \\sim C4A-F6A
 with sigma of 0.02
3. Restrained planarity
 C5A, C4A, O2A, C3A, C115, O38, C2A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F4A \\sim F5A \\sim F6A \\sim C5A \\sim O2A \\sim C4A \\sim C3A \\sim C115
\\sim F2A \\sim C2A \\sim F1A \\sim F3A \\sim F1 \\sim F2 \\sim F3 \\sim C2
\\sim F4 \\sim F5 \\sim F6 \\sim O2 \\sim C5 \\sim C4 \\sim C1 \\sim C3 \\sim
O1 \\sim O38: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
O38 \\sim O1: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C106 \\sim C105 \\sim C104 \\sim C1A \\sim C97 \\sim N3A \\sim N3 \\sim C97A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C21A \\sim C21 \\sim C19A \\sim C19 \\sim C20A \\sim C20 \\sim C18A \\sim C18:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim C2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C21 \\sim C21A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
F4 \\sim F5 \\sim F6 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C64A \\sim C63A \\sim C66A \\sim C65A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C48A \\sim C49A \\sim C50A \\sim C51A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C38A \\sim C39A \\sim C40A \\sim C41A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C75A \\sim C73A \\sim C76A \\sim C74A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C43A \\sim C44A \\sim C46A \\sim C45A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C101 \\sim C102 \\sim C103 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C111 \\sim C112 \\sim C110 \\sim C107 \\sim C108 \\sim C109: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(Cu1A) = Uanis(Cu1)
5. Rigid body (RIGU) restrains
 C60, C61, Cu1, F8, F9, F1, F2, F10, F11, F12, F3, F4, F5, F6, O1, O3, O4, O2,
 C5, C6, C7, C8, C2, C9, C4, C1, C10, C3, F1A, F2A, F3A, F4A, F5A, F6A, O2A,
 C5A, C2A, C4A, C115, C3A, O38, F7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C99, Cu1, O1, O3, O4, O2, N1, C1, C6, C9, C4, C14, C16, C2, C3, C7, C8, C10,
 C5, N2, C15, F1, F2, F3, F7, F8, F9, F10, F11, F12, F4, F5, F6, C97, C97A, N3,
 N3A, C105, C106, C104, C1A, C102, C103, C101, C98, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F1, F2, F3, F4, F5, F6, O1, O2, C5, C2, C4, C1, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O35, C87, O34, C88, C91, C90, C89
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C20, C21, C18A, C19, C19A, C20A, C17, O7, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C43, C44, C45, C46, C43A, C44A, C46A, C45A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C74, C75, C76, C75A, C73A, C76A, C74A, C72, O28, O29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C33, C34, C35, C36, O12, C32, O13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O21, C52, O20, C54, C56, C55, C53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C65, C66, C64A, C63A, C66A, C65A, C62, O25, O24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C39, C40, C41, C38A, C39A, C40A, C41A, C37, O15, O14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, C47, O18, C49, C50, C51, C49A, C50A, C51A, C48, C48A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C81, C78, C79, C80, C77, O31, O30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C30, C31, C27, O11, O10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C68, C70, C71, C67, O27, O26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C58, C59, C60, O23, O22, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C73A)=Sof(C76A)=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=
 Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(1)
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(2)
 Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
 Sof(C43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(3)
 Sof(C38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(4)
 Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(4)
 Sof(C18A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(5)
 Sof(C18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(5)
 Sof(C48A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(6)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(6)
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=Sof(C106)=
 Sof(H10E)=Sof(H10F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C107)=Sof(H107)=Sof(C108)=
 Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=Sof(C112)=
 Sof(H112)=1-FVAR(7)
 Sof(C102)=Sof(C103)=Sof(H103)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=
 Sof(H100)=Sof(C101)=Sof(H101)=Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(C97)=Sof(H97A)=
 Sof(H97B)=Sof(C104)=Sof(H10A)=Sof(H10B)=Sof(C105)=Sof(H10C)=Sof(H10D)=FVAR(7)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O2A)=Sof(C5A)=
 Sof(C2A)=Sof(C4A)=Sof(C115)=Sof(C3A)=Sof(H3AC)=Sof(O38)=Sof(Cu1A)=1-FVAR(8)
 Sof(Cu1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O1)=Sof(O2)=
 Sof(C5)=Sof(C2)=Sof(C4)=Sof(C1)=Sof(C3)=Sof(H3)=FVAR(8)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(9)
7.a Riding coordinates:
 O5(H5A,H5B)
7.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C97(H97A,H97B), C104(H10A,H10B), C105(H10C,H10D), C97A(H97C,
 H97D), N3A(H3AA,H3AB), C106(H10E,H10F), C1A(H1AA,H1AB)
7.c Me refined with riding coordinates:
 C79(H79A,H79B,H79C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C69(H69A,H69B,
 H69C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C89(H89A,H89B,H89C), C29(H29A,
 H29B,H29C), C80(H80A,H80B,H80C), C64(H64A,H64B,H64C), C44(H44A,H44B,H44C),
 C90(H90A,H90B,H90C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C54(H54A,H54B,
 H54C), C91(H91A,H91B,H91C), C70(H70A,H70B,H70C), C94(H94A,H94B,H94C), C71(H71A,
 H71B,H71C), C55(H55A,H55B,H55C), C65(H65A,H65B,H65C), C25(H25A,H25B,H25C),
 C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C26(H26A,H26B,H26C), C95(H95A,H95B,
 H95C), C56(H56A,H56B,H56C), C85(H85A,H85B,H85C), C66(H66A,H66B,H66C), C86(H86A,
 H86B,H86C), C96(H96A,H96B,H96C), C19(H19A,H19B,H19C), C45(H45A,H45B,H45C),
 C59(H59A,H59B,H59C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C60(H60A,H60B,
 H60C), C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C40(H40A,H40B,H40C), C61(H61A,H61B,H61C),
 C41(H41A,H41B,H41C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C75A(H75D,H75E,H75F), C76A(H76D,H76E,H76F), C74A(H74D,H74E,H74F),
 C64A(H64D,H64E,H64F), C66A(H66D,H66E,H66F), C65A(H65D,H65E,H65F), C44A(H44D,
 H44E,H44F), C46A(H46D,H46E,H46F), C45A(H45D,H45E,H45F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C21A(H21D,H21E,H21F), C20A(H20D,
 H20E,H20F), C19A(H19D,H19E,H19F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C51A(H51D,H51E,H51F)
7.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C16(H16), C8(H8), C3(H3), C103(H103), C98(H98), C99(H99),
 C100(H100), C101(H101), C107(H107), C109(H109), C110(H110), C111(H111),
 C112(H112), C3A(H3AC)
7.e Fitted hexagon refined as free rotating group:
 C102(C103,C98,C99,C100,C101), C107(C108,C109,C110,C111,C112)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.50412(6) 0.84629(6) 0.57074(4) 0.0275(5) Uani 1 1 d . . . . .
Cr2 Cr 0.40543(6) 0.80106(6) 0.52907(4) 0.0283(5) Uani 1 1 d . . . . .
Cr3 Cr 0.30931(6) 0.73490(6) 0.55129(4) 0.0317(5) Uani 1 1 d . . . . .
Cr8 Cr 0.53131(6) 0.86856(6) 0.66074(4) 0.0312(5) Uani 1 1 d . . . . .
Cr6 Cr 0.41905(6) 0.71889(6) 0.75253(4) 0.0336(6) Uani 1 1 d . . . . .
Cr7 Cr 0.49062(7) 0.81390(6) 0.73859(4) 0.0348(6) Uani 1 1 d . . . . .
Cr4 Cr 0.29276(7) 0.65457(6) 0.61950(5) 0.0367(6) Uani 1 1 d . . . . .
Cr5 Cr 0.34448(7) 0.64812(6) 0.70450(5) 0.0423(6) Uani 1 1 d . . . . .
F13 F 0.45563(18) 0.79853(17) 0.56676(13) 0.0284(14) Uani 1 1 d . . . . .
F14 F 0.36020(19) 0.77715(18) 0.56499(13) 0.0321(15) Uani 1 1 d . . . . .
F20 F 0.48660(19) 0.85281(18) 0.62223(13) 0.0303(15) Uani 1 1 d . . . . .
F19 F 0.50816(19) 0.81405(17) 0.68670(13) 0.0316(15) Uani 1 1 d . . . . .
F18 F 0.4359(2) 0.77751(18) 0.72567(13) 0.0355(15) Uani 1 1 d . . . . .
F16 F 0.32168(19) 0.68342(18) 0.66195(13) 0.0344(15) Uani 1 1 d . . . . .
F15 F 0.33353(19) 0.69310(17) 0.58925(13) 0.0346(15) Uani 1 1 d . . . . .
F17 F 0.3992(2) 0.68972(19) 0.70543(14) 0.0395(16) Uani 1 1 d . . . . .
O35 O 0.5204(2) 0.8397(2) 0.51877(16) 0.0302(17) Uani 1 1 d . . . . .
O37 O 0.4592(3) 0.8962(2) 0.55956(17) 0.0258(18) Uani 1 1 d . . . . .
O7 O 0.5514(2) 0.7990(2) 0.58478(16) 0.0301(17) Uani 1 1 d . . . . .
O13 O 0.5531(2) 0.8947(2) 0.57417(16) 0.0309(18) Uani 1 1 d . . . . .
O6 O 0.5794(2) 0.8292(2) 0.63783(17) 0.0344(18) Uani 1 1 d . . . . .
O31 O 0.4217(2) 0.7358(2) 0.51473(16) 0.0323(17) Uani 1 1 d . . . . .
O8 O 0.4853(3) 0.9106(2) 0.68409(19) 0.0381(19) Uani 1 1 d . . . . .
O33 O 0.3571(3) 0.8058(2) 0.49105(17) 0.036(2) Uani 1 1 d . . . . .
O30 O 0.3497(3) 0.7026(2) 0.51566(17) 0.0363(18) Uani 1 1 d . . . . .
O26 O 0.2434(2) 0.7032(2) 0.62106(18) 0.0378(18) Uani 1 1 d . . . . .
O9 O 0.4542(3) 0.8721(3) 0.73265(19) 0.0392(19) Uani 1 1 d . . . . .
O34 O 0.4496(3) 0.8255(2) 0.49218(16) 0.0323(18) Uani 1 1 d . . . . .
O29 O 0.2591(2) 0.6911(2) 0.53717(17) 0.0394(19) Uani 1 1 d . . . . .
O36 O 0.3885(2) 0.8647(3) 0.54576(18) 0.0359(19) Uani 1 1 d . . . . .
O27 O 0.2655(2) 0.7643(2) 0.58623(17) 0.0345(18) Uani 1 1 d . . . . .
O14 O 0.5298(2) 0.7580(3) 0.74661(19) 0.0412(19) Uani 1 1 d . . . . .
O32 O 0.2873(3) 0.7778(2) 0.5128(2) 0.0377(19) Uani 1 1 d . . . . .
O11 O 0.5469(3) 0.8514(2) 0.75106(18) 0.043(2) Uani 1 1 d . . . . .
O23 O 0.3387(3) 0.6037(2) 0.61832(19) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.5778(2) 0.8823(2) 0.69960(17) 0.0405(19) Uani 1 1 d . . . . .
O16 O 0.4740(3) 0.8157(3) 0.79022(19) 0.046(2) Uani 1 1 d . . . . .
O18 O 0.3537(3) 0.7434(2) 0.76085(19) 0.043(2) Uani 1 1 d . . . . .
O12 O 0.5548(2) 0.9225(2) 0.63266(17) 0.0374(19) Uani 1 1 d . . . . .
O28 O 0.2639(3) 0.6284(3) 0.5749(2) 0.054(2) Uani 1 1 d . . . . .
O17 O 0.4397(3) 0.7465(3) 0.80029(17) 0.050(2) Uani 1 1 d . . . . .
O25 O 0.2513(3) 0.6156(2) 0.64914(19) 0.047(2) Uani 1 1 d . . . . .
O20 O 0.4043(3) 0.6613(3) 0.78193(19) 0.048(2) Uani 1 1 d . . . . .
O15 O 0.4845(3) 0.6945(3) 0.7423(2) 0.050(2) Uani 1 1 d . . . . .
O22 O 0.3794(3) 0.6050(3) 0.6712(2) 0.058(2) Uani 1 1 d . . . . .
O19 O 0.3075(3) 0.6880(3) 0.73805(19) 0.052(2) Uani 1 1 d . . . . .
O24 O 0.2894(3) 0.6047(3) 0.7024(2) 0.060(3) Uani 1 1 d . . . . .
O21 O 0.3692(3) 0.6106(3) 0.7455(2) 0.069(3) Uani 1 1 d . . . . .
C92 C 0.4157(5) 0.8993(4) 0.5544(3) 0.029(3) Uani 1 1 d . . . . .
C22 C 0.4614(4) 0.9089(4) 0.7139(3) 0.029(3) Uani 1 1 d . . . . .
C82 C 0.3118(5) 0.7999(4) 0.4894(3) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.5821(4) 0.8022(4) 0.6101(3) 0.031(3) Uani 1 1 d D . . . .
C88 C 0.5141(4) 0.8512(4) 0.4536(3) 0.041(2) Uani 1 1 d . . . . .
C87 C 0.4926(4) 0.8373(3) 0.4909(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.5662(4) 0.9239(4) 0.5989(3) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.5793(4) 0.8717(4) 0.7332(3) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.5990(4) 0.9644(4) 0.5872(3) 0.040(2) Uani 1 1 d . . . . .
C67 C 0.2366(4) 0.7440(4) 0.6082(3) 0.035(2) Uani 1 1 d . . . . .
C72 C 0.2490(4) 0.6493(4) 0.5464(3) 0.038(3) Uani 1 1 d D . . . .
C77 C 0.3938(5) 0.7022(4) 0.5079(3) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.4566(4) 0.7841(5) 0.8108(3) 0.041(3) Uani 1 1 d D . . . .
C62 C 0.2551(4) 0.5983(4) 0.6811(3) 0.038(3) Uani 1 1 d D . . . .
C57 C 0.3674(4) 0.5864(4) 0.6417(3) 0.043(3) Uani 1 1 d . . . . .
C79 C 0.4638(4) 0.6637(4) 0.4763(3) 0.058(3) Uani 1 1 d . . . . .
H79A H 0.474535 0.634416 0.464836 0.087 Uiso 1 1 calc R U . . .
H79B H 0.465104 0.689146 0.458027 0.087 Uiso 1 1 calc R U . . .
H79C H 0.484422 0.671419 0.497238 0.087 Uiso 1 1 calc R U . . .
C23 C 0.4433(4) 0.9544(4) 0.7292(3) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.6232(4) 0.8868(4) 0.7545(3) 0.043(2) Uani 1 1 d . . . . .
C47 C 0.3139(4) 0.7230(4) 0.7586(3) 0.042(3) Uani 1 1 d D . . . .
C37 C 0.5233(4) 0.7137(4) 0.7474(3) 0.041(3) Uani 1 1 d D . . . .
C63 C 0.2084(10) 0.5739(13) 0.6917(11) 0.06(2) Uiso 0.144(14) 1 d D U P A 1
C52 C 0.3858(4) 0.6236(4) 0.7753(3) 0.046(3) Uani 1 1 d . . . . .
C68 C 0.1927(4) 0.7687(4) 0.6211(3) 0.048(2) Uani 1 1 d . . . . .
C78 C 0.4127(4) 0.6579(4) 0.4899(3) 0.052(3) Uani 1 1 d . . . . .
C83 C 0.2862(5) 0.8203(5) 0.4566(3) 0.051(4) Uani 1 1 d . . . . .
C34 C 0.6196(4) 0.9544(4) 0.5490(3) 0.062(3) Uani 1 1 d . . . . .
H34A H 0.640443 0.926878 0.550263 0.093 Uiso 1 1 calc R U . . .
H34B H 0.593608 0.948146 0.531579 0.093 Uiso 1 1 calc R U . . .
H34C H 0.637811 0.981621 0.540507 0.093 Uiso 1 1 calc R U . . .
C43 C 0.4528(10) 0.7989(8) 0.8519(5) 0.038(16) Uiso 0.39(3) 1 d D U P B 1
C35 C 0.5663(4) 1.0074(4) 0.5856(4) 0.065(3) Uani 1 1 d . . . . .
H35A H 0.553209 1.013593 0.610198 0.097 Uiso 1 1 calc R U . . .
H35B H 0.584406 1.034726 0.577155 0.097 Uiso 1 1 calc R U . . .
H35C H 0.540203 1.001251 0.568227 0.097 Uiso 1 1 calc R U . . .
C48 C 0.2752(6) 0.7396(7) 0.7830(5) 0.047(15) Uiso 0.53(4) 1 d D U P C 1
C73 C 0.2152(7) 0.6211(7) 0.5214(5) 0.049(14) Uiso 0.54(2) 1 d D U P D 1
C69 C 0.1862(4) 0.8152(4) 0.6009(3) 0.058(3) Uani 1 1 d . . . . .
H69A H 0.157281 0.830710 0.609803 0.086 Uiso 1 1 calc R U . . .
H69B H 0.213687 0.835451 0.605661 0.086 Uiso 1 1 calc R U . . .
H69C H 0.183470 0.809379 0.574296 0.086 Uiso 1 1 calc R U . . .
C53 C 0.3867(5) 0.5864(4) 0.8065(3) 0.056(3) Uani 1 1 d . . . . .
C93 C 0.3928(5) 0.9458(4) 0.5594(3) 0.055(4) Uani 1 1 d . . . . .
C18 C 0.6245(5) 0.7679(5) 0.6111(5) 0.052(5) Uiso 0.807(15) 1 d D U P E 1
C36 C 0.6385(4) 0.9703(5) 0.6167(3) 0.066(4) Uani 1 1 d . . . . .
H36A H 0.624039 0.976697 0.640845 0.099 Uiso 1 1 calc R U . . .
H36B H 0.657381 0.941444 0.618171 0.099 Uiso 1 1 calc R U . . .
H36C H 0.659208 0.996588 0.609800 0.099 Uiso 1 1 calc R U . . .
C58 C 0.3866(5) 0.5361(5) 0.6330(4) 0.070(3) Uani 1 1 d . . . . .
C24 C 0.4827(5) 0.9717(4) 0.7556(4) 0.073(4) Uani 1 1 d . . . . .
H24A H 0.473132 1.001651 0.766729 0.110 Uiso 1 1 calc R U . . .
H24B H 0.487853 0.948440 0.775139 0.110 Uiso 1 1 calc R U . . .
H24C H 0.512277 0.976178 0.741675 0.110 Uiso 1 1 calc R U . . .
C89 C 0.4749(4) 0.8543(5) 0.4245(3) 0.075(4) Uani 1 1 d . . . . .
H89A H 0.452245 0.878853 0.431445 0.113 Uiso 1 1 calc R U . . .
H89B H 0.488950 0.861874 0.400403 0.113 Uiso 1 1 calc R U . . .
H89C H 0.458385 0.824061 0.422888 0.113 Uiso 1 1 calc R U . . .
C29 C 0.6603(4) 0.8499(4) 0.7451(3) 0.062(3) Uani 1 1 d . . . . .
H29A H 0.649070 0.818929 0.753037 0.092 Uiso 1 1 calc R U . . .
H29B H 0.665639 0.849609 0.718276 0.092 Uiso 1 1 calc R U . . .
H29C H 0.690137 0.857328 0.757748 0.092 Uiso 1 1 calc R U . . .
C80 C 0.3788(5) 0.6474(5) 0.4565(4) 0.078(4) Uani 1 1 d . . . . .
H80A H 0.389491 0.618888 0.443806 0.117 Uiso 1 1 calc R U . . .
H80B H 0.346377 0.642778 0.465679 0.117 Uiso 1 1 calc R U . . .
H80C H 0.379404 0.673884 0.439269 0.117 Uiso 1 1 calc R U . . .
C64 C 0.213(2) 0.5219(13) 0.688(2) 0.08(3) Uiso 0.144(14) 1 d D U P A 1
H64A H 0.239866 0.510773 0.702476 0.117 Uiso 0.144(14) 1 calc R U P A 1
H64B H 0.183716 0.506707 0.696285 0.117 Uiso 0.144(14) 1 calc R U P A 1
H64C H 0.218273 0.514012 0.661615 0.117 Uiso 0.144(14) 1 calc R U P A 1
C38 C 0.5653(7) 0.6846(7) 0.7586(6) 0.060(14) Uiso 0.52(4) 1 d D U P F 1
C44 C 0.4359(13) 0.7556(9) 0.8744(6) 0.030(10) Uiso 0.39(3) 1 d D U P B 1
H44A H 0.404018 0.746470 0.866247 0.046 Uiso 0.39(3) 1 calc R U P B 1
H44B H 0.457936 0.729428 0.870398 0.046 Uiso 0.39(3) 1 calc R U P B 1
H44C H 0.435143 0.763553 0.900752 0.046 Uiso 0.39(3) 1 calc R U P B 1
C90 C 0.5383(5) 0.8992(4) 0.4572(4) 0.082(4) Uani 1 1 d . . . . .
H90A H 0.514675 0.922818 0.464183 0.123 Uiso 1 1 calc R U . . .
H90B H 0.563046 0.897519 0.476190 0.123 Uiso 1 1 calc R U . . .
H90C H 0.552655 0.907811 0.433441 0.123 Uiso 1 1 calc R U . . .
C30 C 0.6150(5) 0.8867(5) 0.7964(3) 0.071(4) Uani 1 1 d . . . . .
H30A H 0.605212 0.855218 0.804312 0.106 Uiso 1 1 calc R U . . .
H30B H 0.644446 0.895441 0.809040 0.106 Uiso 1 1 calc R U . . .
H30C H 0.589972 0.909306 0.802588 0.106 Uiso 1 1 calc R U . . .
C31 C 0.6382(5) 0.9359(4) 0.7429(4) 0.080(4) Uani 1 1 d . . . . .
H31A H 0.666563 0.945208 0.756876 0.120 Uiso 1 1 calc R U . . .
H31B H 0.645484 0.936083 0.716407 0.120 Uiso 1 1 calc R U . . .
H31C H 0.612401 0.958044 0.747972 0.120 Uiso 1 1 calc R U . . .
C54 C 0.4226(5) 0.5499(5) 0.7972(4) 0.076(4) Uani 1 1 d . . . . .
H54A H 0.415585 0.536643 0.772849 0.114 Uiso 1 1 calc R U . . .
H54B H 0.454354 0.564085 0.796950 0.114 Uiso 1 1 calc R U . . .
H54C H 0.421623 0.524923 0.815875 0.114 Uiso 1 1 calc R U . . .
C91 C 0.5489(5) 0.8135(5) 0.4428(3) 0.084(4) Uani 1 1 d . . . . .
H91A H 0.574062 0.811481 0.461471 0.126 Uiso 1 1 calc R U . . .
H91B H 0.532339 0.783262 0.441223 0.126 Uiso 1 1 calc R U . . .
H91C H 0.562904 0.821076 0.418739 0.126 Uiso 1 1 calc R U . . .
C70 C 0.1499(4) 0.7380(5) 0.6146(4) 0.076(4) Uani 1 1 d . . . . .
H70A H 0.121247 0.754327 0.623118 0.115 Uiso 1 1 calc R U . . .
H70B H 0.147054 0.731187 0.588149 0.115 Uiso 1 1 calc R U . . .
H70C H 0.153539 0.708559 0.628341 0.115 Uiso 1 1 calc R U . . .
C94 C 0.3401(4) 0.9462(4) 0.5462(4) 0.079(5) Uani 1 1 d . . . . .
H94A H 0.326550 0.977568 0.550098 0.119 Uiso 1 1 calc R U . . .
H94B H 0.338632 0.938257 0.519909 0.119 Uiso 1 1 calc R U . . .
H94C H 0.321812 0.923147 0.560474 0.119 Uiso 1 1 calc R U . . .
C71 C 0.1991(5) 0.7783(5) 0.6623(3) 0.078(4) Uani 1 1 d . . . . .
H71A H 0.171014 0.794505 0.671879 0.116 Uiso 1 1 calc R U . . .
H71B H 0.203350 0.748512 0.675461 0.116 Uiso 1 1 calc R U . . .
H71C H 0.227254 0.798054 0.665987 0.116 Uiso 1 1 calc R U . . .
C55 C 0.3931(6) 0.6099(5) 0.8434(3) 0.095(5) Uani 1 1 d . . . . .
H55A H 0.367959 0.633291 0.847024 0.142 Uiso 1 1 calc R U . . .
H55B H 0.391420 0.586344 0.863079 0.142 Uiso 1 1 calc R U . . .
H55C H 0.424150 0.625505 0.844154 0.142 Uiso 1 1 calc R U . . .
C65 C 0.1953(19) 0.586(2) 0.7331(11) 0.04(2) Uiso 0.144(14) 1 d D U P A 1
H65A H 0.192286 0.619968 0.735936 0.053 Uiso 0.144(14) 1 calc R U P A 1
H65B H 0.165191 0.570790 0.739604 0.053 Uiso 0.144(14) 1 calc R U P A 1
H65C H 0.220498 0.574322 0.749494 0.053 Uiso 0.144(14) 1 calc R U P A 1
C25 C 0.3973(5) 0.9479(5) 0.7500(4) 0.090(5) Uani 1 1 d . . . . .
H25A H 0.386646 0.978298 0.759629 0.134 Uiso 1 1 calc R U . . .
H25B H 0.373188 0.935179 0.733258 0.134 Uiso 1 1 calc R U . . .
H25C H 0.402317 0.926110 0.770588 0.134 Uiso 1 1 calc R U . . .
C81 C 0.4088(5) 0.6188(4) 0.5185(4) 0.084(4) Uani 1 1 d . . . . .
H81A H 0.420701 0.589448 0.507844 0.125 Uiso 1 1 calc R U . . .
H81B H 0.427721 0.627050 0.540272 0.125 Uiso 1 1 calc R U . . .
H81C H 0.375474 0.614897 0.525667 0.125 Uiso 1 1 calc R U . . .
C84 C 0.2775(6) 0.7787(6) 0.4307(4) 0.101(6) Uani 1 1 d . . . . .
H84A H 0.260837 0.789566 0.408515 0.152 Uiso 1 1 calc R U . . .
H84B H 0.308035 0.764775 0.423608 0.152 Uiso 1 1 calc R U . . .
H84C H 0.258133 0.755105 0.443406 0.152 Uiso 1 1 calc R U . . .
C26 C 0.4372(6) 0.9923(5) 0.6982(4) 0.098(5) Uani 1 1 d . . . . .
H26A H 0.425339 1.021543 0.709105 0.147 Uiso 1 1 calc R U . . .
H26B H 0.467899 0.998130 0.686274 0.147 Uiso 1 1 calc R U . . .
H26C H 0.414419 0.980973 0.679689 0.147 Uiso 1 1 calc R U . . .
C95 C 0.4205(5) 0.9822(5) 0.5370(5) 0.105(6) Uani 1 1 d . . . . .
H95A H 0.405698 1.013103 0.540013 0.157 Uiso 1 1 calc R U . . .
H95B H 0.453404 0.983396 0.545704 0.157 Uiso 1 1 calc R U . . .
H95C H 0.420023 0.973395 0.510754 0.157 Uiso 1 1 calc R U . . .
C56 C 0.3369(5) 0.5613(5) 0.8055(4) 0.083(4) Uani 1 1 d . . . . .
H56A H 0.311916 0.584077 0.811450 0.125 Uiso 1 1 calc R U . . .
H56B H 0.331336 0.548418 0.780771 0.125 Uiso 1 1 calc R U . . .
H56C H 0.336455 0.535845 0.823720 0.125 Uiso 1 1 calc R U . . .
C85 C 0.2368(5) 0.8405(5) 0.4693(4) 0.082(5) Uani 1 1 d . . . . .
H85A H 0.220187 0.853795 0.447898 0.123 Uiso 1 1 calc R U . . .
H85B H 0.217629 0.815180 0.479984 0.123 Uiso 1 1 calc R U . . .
H85C H 0.241773 0.865056 0.487868 0.123 Uiso 1 1 calc R U . . .
C66 C 0.1673(14) 0.595(2) 0.6696(16) 0.04(2) Uiso 0.144(14) 1 d D U P A 1
H66A H 0.166314 0.628960 0.673511 0.059 Uiso 0.144(14) 1 calc R U P A 1
H66B H 0.171822 0.588293 0.643276 0.059 Uiso 0.144(14) 1 calc R U P A 1
H66C H 0.137265 0.580988 0.677946 0.059 Uiso 0.144(14) 1 calc R U P A 1
C86 C 0.3150(5) 0.8579(6) 0.4375(4) 0.109(6) Uani 1 1 d . . . . .
H86A H 0.297093 0.870183 0.416407 0.164 Uiso 1 1 calc R U . . .
H86B H 0.321600 0.883446 0.454951 0.164 Uiso 1 1 calc R U . . .
H86C H 0.345065 0.844469 0.428826 0.164 Uiso 1 1 calc R U . . .
C96 C 0.3968(5) 0.9597(5) 0.5997(4) 0.096(5) Uani 1 1 d . . . . .
H96A H 0.381760 0.990360 0.603356 0.144 Uiso 1 1 calc R U . . .
H96B H 0.380721 0.936167 0.615013 0.144 Uiso 1 1 calc R U . . .
H96C H 0.430343 0.961472 0.606668 0.144 Uiso 1 1 calc R U . . .
C19 C 0.6286(6) 0.7427(6) 0.5743(4) 0.063(5) Uiso 0.807(15) 1 d D U P E 1
H19A H 0.631871 0.765847 0.554402 0.095 Uiso 0.807(15) 1 calc R U P E 1
H19B H 0.656524 0.722177 0.574584 0.095 Uiso 0.807(15) 1 calc R U P E 1
H19C H 0.599984 0.723795 0.570071 0.095 Uiso 0.807(15) 1 calc R U P E 1
C45 C 0.4179(14) 0.8377(10) 0.8551(8) 0.069(12) Uiso 0.39(3) 1 d D U P B 1
H45A H 0.386682 0.826811 0.846671 0.103 Uiso 0.39(3) 1 calc R U P B 1
H45B H 0.415683 0.847640 0.881021 0.103 Uiso 0.39(3) 1 calc R U P B 1
H45C H 0.428220 0.864197 0.839872 0.103 Uiso 0.39(3) 1 calc R U P B 1
C59 C 0.3462(6) 0.5038(4) 0.6367(5) 0.100(5) Uani 1 1 d . . . . .
H59A H 0.333719 0.505417 0.661959 0.150 Uiso 1 1 calc R U . . .
H59B H 0.321233 0.512713 0.619168 0.150 Uiso 1 1 calc R U . . .
H59C H 0.356726 0.471674 0.631438 0.150 Uiso 1 1 calc R U . . .
C20 C 0.6191(6) 0.7366(6) 0.6447(5) 0.088(7) Uiso 0.807(15) 1 d D U P E 1
H20A H 0.616750 0.756005 0.666997 0.132 Uiso 0.807(15) 1 calc R U P E 1
H20B H 0.590301 0.717521 0.642178 0.132 Uiso 0.807(15) 1 calc R U P E 1
H20C H 0.646841 0.715903 0.646690 0.132 Uiso 0.807(15) 1 calc R U P E 1
C21 C 0.6697(6) 0.7999(6) 0.6170(5) 0.085(6) Uiso 0.807(15) 1 d D U P E 1
H21A H 0.673800 0.820456 0.595525 0.127 Uiso 0.807(15) 1 calc R U P E 1
H21B H 0.665489 0.819002 0.639291 0.127 Uiso 0.807(15) 1 calc R U P E 1
H21C H 0.697893 0.779992 0.619839 0.127 Uiso 0.807(15) 1 calc R U P E 1
C60 C 0.4082(7) 0.5364(6) 0.5959(4) 0.140(7) Uani 1 1 d . . . . .
H60A H 0.434724 0.558678 0.595478 0.210 Uiso 1 1 calc R U . . .
H60B H 0.419798 0.504924 0.589907 0.210 Uiso 1 1 calc R U . . .
H60C H 0.384305 0.545964 0.577637 0.210 Uiso 1 1 calc R U . . .
C49 C 0.2270(7) 0.7198(11) 0.7728(7) 0.055(8) Uiso 0.53(4) 1 d D U P C 1
H49A H 0.202951 0.732013 0.789825 0.082 Uiso 0.53(4) 1 calc R U P C 1
H49B H 0.219010 0.729005 0.747437 0.082 Uiso 0.53(4) 1 calc R U P C 1
H49C H 0.227963 0.685449 0.774512 0.082 Uiso 0.53(4) 1 calc R U P C 1
C39 C 0.5787(12) 0.6526(13) 0.7278(7) 0.084(11) Uiso 0.52(4) 1 d D U P F 1
H39A H 0.606218 0.633696 0.735170 0.126 Uiso 0.52(4) 1 calc R U P F 1
H39B H 0.551964 0.631910 0.722002 0.126 Uiso 0.52(4) 1 calc R U P F 1
H39C H 0.586890 0.671244 0.705886 0.126 Uiso 0.52(4) 1 calc R U P F 1
C46 C 0.5006(11) 0.8125(16) 0.8641(9) 0.095(15) Uiso 0.39(3) 1 d D U P B 1
H46A H 0.522194 0.785744 0.861432 0.142 Uiso 0.39(3) 1 calc R U P B 1
H46B H 0.511977 0.838703 0.848967 0.142 Uiso 0.39(3) 1 calc R U P B 1
H46C H 0.499440 0.822147 0.890117 0.142 Uiso 0.39(3) 1 calc R U P B 1
C50 C 0.2899(9) 0.7210(11) 0.8228(5) 0.049(9) Uiso 0.53(4) 1 d D U P C 1
H50A H 0.265909 0.730546 0.840921 0.074 Uiso 0.53(4) 1 calc R U P C 1
H50B H 0.292137 0.686658 0.822297 0.074 Uiso 0.53(4) 1 calc R U P C 1
H50C H 0.320787 0.734269 0.829715 0.074 Uiso 0.53(4) 1 calc R U P C 1
C51 C 0.2713(11) 0.7929(7) 0.7827(10) 0.087(10) Uiso 0.53(4) 1 d D U P C 1
H51A H 0.245408 0.802643 0.799087 0.130 Uiso 0.53(4) 1 calc R U P C 1
H51B H 0.301262 0.806552 0.791389 0.130 Uiso 0.53(4) 1 calc R U P C 1
H51C H 0.264813 0.803700 0.757497 0.130 Uiso 0.53(4) 1 calc R U P C 1
C40 C 0.6070(8) 0.7138(8) 0.7713(10) 0.066(10) Uiso 0.52(4) 1 d D U P F 1
H40A H 0.596908 0.734415 0.791589 0.100 Uiso 0.52(4) 1 calc R U P F 1
H40B H 0.632428 0.693076 0.780010 0.100 Uiso 0.52(4) 1 calc R U P F 1
H40C H 0.618637 0.732919 0.750709 0.100 Uiso 0.52(4) 1 calc R U P F 1
C61 C 0.4237(6) 0.5204(6) 0.6620(5) 0.123(6) Uani 1 1 d . . . . .
H61A H 0.451558 0.541004 0.660625 0.185 Uiso 1 1 calc R U . . .
H61B H 0.409753 0.522322 0.686766 0.185 Uiso 1 1 calc R U . . .
H61C H 0.433359 0.487978 0.656947 0.185 Uiso 1 1 calc R U . . .
C41 C 0.5472(9) 0.6547(10) 0.7936(7) 0.057(10) Uiso 0.52(4) 1 d D U P F 1
H41A H 0.538438 0.676081 0.813707 0.086 Uiso 0.52(4) 1 calc R U P F 1
H41B H 0.519411 0.635994 0.786461 0.086 Uiso 0.52(4) 1 calc R U P F 1
H41C H 0.572618 0.633725 0.801965 0.086 Uiso 0.52(4) 1 calc R U P F 1
C74 C 0.1778(8) 0.5982(8) 0.5416(6) 0.055(8) Uiso 0.54(2) 1 d D U P D 1
H74A H 0.159005 0.621710 0.554966 0.082 Uiso 0.54(2) 1 calc R U P D 1
H74B H 0.157163 0.581116 0.524401 0.082 Uiso 0.54(2) 1 calc R U P D 1
H74C H 0.191639 0.576038 0.559366 0.082 Uiso 0.54(2) 1 calc R U P D 1
C75 C 0.2441(9) 0.5871(10) 0.5010(8) 0.099(11) Uiso 0.54(2) 1 d D U P D 1
H75A H 0.269187 0.603661 0.487527 0.148 Uiso 0.54(2) 1 calc R U P D 1
H75B H 0.258431 0.564920 0.518468 0.148 Uiso 0.54(2) 1 calc R U P D 1
H75C H 0.223956 0.569998 0.483503 0.148 Uiso 0.54(2) 1 calc R U P D 1
C76 C 0.1890(11) 0.6569(9) 0.4950(8) 0.096(11) Uiso 0.54(2) 1 d D U P D 1
H76A H 0.212504 0.673948 0.480215 0.144 Uiso 0.54(2) 1 calc R U P D 1
H76B H 0.167448 0.639740 0.478538 0.144 Uiso 0.54(2) 1 calc R U P D 1
H76C H 0.170668 0.679264 0.509893 0.144 Uiso 0.54(2) 1 calc R U P D 1
Cu1 Cu 0.56171(15) 0.60121(17) 0.57397(14) 0.0505(12) Uani 0.692(4) 1 d D . P G
1
F7 F 0.5578(3) 0.7299(3) 0.5009(2) 0.097(3) Uiso 1 1 d . . . . .
F8 F 0.5765(3) 0.6879(3) 0.4517(2) 0.107(3) Uiso 1 1 d . . . . .
F9 F 0.6308(3) 0.7207(3) 0.4850(2) 0.101(3) Uiso 1 1 d . . . . .
F1 F 0.5279(5) 0.4698(5) 0.6447(3) 0.104(2) Uiso 0.692(4) 1 d D U P G 1
F2 F 0.5738(5) 0.4493(4) 0.5999(3) 0.103(2) Uiso 0.692(4) 1 d D U P G 1
F10 F 0.6407(4) 0.5012(4) 0.4960(3) 0.167(5) Uiso 1 1 d . . . . .
F11 F 0.6811(5) 0.5525(5) 0.4689(4) 0.190(5) Uiso 1 1 d . . . . .
F12 F 0.7007(5) 0.5309(5) 0.5281(4) 0.199(6) Uiso 1 1 d . . . . .
F3 F 0.5997(4) 0.4545(4) 0.6558(3) 0.108(2) Uiso 0.692(4) 1 d D U P G 1
F4 F 0.7109(5) 0.6409(5) 0.6371(4) 0.136(4) Uiso 0.692(4) 1 d D U P G 1
F5 F 0.6923(5) 0.5981(5) 0.6802(4) 0.153(4) Uiso 0.692(4) 1 d D U P G 1
F6 F 0.7293(5) 0.5676(5) 0.6301(4) 0.158(4) Uiso 0.692(4) 1 d D U P G 1
O1 O 0.5535(7) 0.5475(5) 0.6061(5) 0.094(2) Uiso 0.692(4) 1 d D U P G 1
O3 O 0.5673(3) 0.6534(3) 0.5382(3) 0.080(3) Uiso 1 1 d . . . . .
O4 O 0.6121(3) 0.5658(4) 0.5451(3) 0.101(3) Uiso 1 1 d D . . . .
O2 O 0.6270(5) 0.6184(5) 0.6142(4) 0.092(3) Uiso 0.692(4) 1 d D U P G 1
N2 N 0.4755(4) 0.6605(3) 0.6527(3) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.462528 0.660159 0.674805 0.078 Uiso 1 1 calc R U . . .
N1 N 0.5194(4) 0.6416(4) 0.6052(3) 0.061(3) Uani 1 1 d D . . . .
C5 C 0.6982(7) 0.5975(6) 0.6444(5) 0.122(3) Uiso 0.692(4) 1 d D U P G 1
C15 C 0.4685(5) 0.6934(4) 0.6249(4) 0.065(4) Uani 1 1 d D . . . .
C6 C 0.5925(5) 0.6527(5) 0.5089(4) 0.081(5) Uiso 1 1 d . . . . .
C7 C 0.5880(6) 0.6982(5) 0.4869(4) 0.085(5) Uiso 1 1 d . . . . .
C14 C 0.5065(5) 0.6292(5) 0.6384(4) 0.078(4) Uani 1 1 d . . . . .
H14 H 0.517325 0.601892 0.650880 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4941(5) 0.6816(5) 0.5983(4) 0.076(4) Uani 1 1 d . . . . .
H16 H 0.495844 0.698591 0.575691 0.091 Uiso 1 1 calc R U . . .
C8 C 0.6189(6) 0.6171(6) 0.4943(5) 0.099(5) Uiso 1 1 d . . . . .
H8 H 0.630246 0.619909 0.469696 0.119 Uiso 1 1 calc R U . . .
C2 C 0.5714(6) 0.4758(6) 0.6308(4) 0.100(2) Uiso 0.692(4) 1 d D U P G 1
C9 C 0.6294(6) 0.5777(6) 0.5138(5) 0.099(5) Uiso 1 1 d . . . . .
C4 C 0.6474(8) 0.5910(7) 0.6345(6) 0.104(2) Uiso 0.692(4) 1 d D U P G 1
C1 C 0.5834(7) 0.5273(8) 0.6243(6) 0.0970(19) Uiso 0.692(4) 1 d D U P G 1
C10 C 0.6733(9) 0.5399(9) 0.5042(7) 0.151(8) Uiso 1 1 d . . . . .
C3 C 0.6274(8) 0.5443(8) 0.6411(6) 0.100(2) Uiso 0.692(4) 1 d D U P G 1
H3 H 0.644130 0.523842 0.657207 0.120 Uiso 0.692(4) 1 calc R U P G 1
C102 C 0.3222(5) 0.8337(4) 0.6688(4) 0.049(5) Uiso 0.609(10) 1 d DG U P H 1
C103 C 0.3005(5) 0.8599(5) 0.6411(3) 0.055(6) Uiso 0.609(10) 1 d G U P H 1
H103 H 0.304959 0.851630 0.615896 0.066 Uiso 0.609(10) 1 calc R U P H 1
C98 C 0.2723(5) 0.8982(5) 0.6503(4) 0.057(7) Uiso 0.609(10) 1 d G U P H 1
H98 H 0.257477 0.916135 0.631398 0.068 Uiso 0.609(10) 1 calc R U P H 1
C99 C 0.2658(6) 0.9103(5) 0.6872(4) 0.060(7) Uiso 0.609(10) 1 d G U P H 1
H99 H 0.246520 0.936522 0.693501 0.072 Uiso 0.609(10) 1 calc R U P H 1
C100 C 0.2875(6) 0.8841(6) 0.7149(3) 0.072(8) Uiso 0.609(10) 1 d G U P H 1
H100 H 0.283044 0.892403 0.740103 0.086 Uiso 0.609(10) 1 calc R U P H 1
C101 C 0.3157(5) 0.8458(5) 0.7057(3) 0.062(6) Uiso 0.609(10) 1 d G U P H 1
H101 H 0.330526 0.827898 0.724602 0.074 Uiso 0.609(10) 1 calc R U P H 1
N3 N 0.4351(4) 0.7656(4) 0.6467(4) 0.032(4) Uiso 0.609(10) 1 d D U P H 1
H3A H 0.462035 0.777840 0.636617 0.038 Uiso 0.609(10) 1 calc R U P H 1
H3B H 0.441957 0.757800 0.670463 0.038 Uiso 0.609(10) 1 calc R U P H 1
C97 C 0.4241(6) 0.7224(5) 0.6268(5) 0.046(5) Uiso 0.609(10) 1 d D U P H 1
H97A H 0.412682 0.729815 0.601581 0.056 Uiso 0.609(10) 1 calc R U P H 1
H97B H 0.398769 0.704906 0.639928 0.056 Uiso 0.609(10) 1 calc R U P H 1
C104 C 0.3499(5) 0.7904(5) 0.6613(5) 0.039(5) Uiso 0.609(10) 1 d D U P H 1
H10A H 0.333274 0.771195 0.642551 0.047 Uiso 0.609(10) 1 calc R U P H 1
H10B H 0.352574 0.771658 0.684279 0.047 Uiso 0.609(10) 1 calc R U P H 1
C105 C 0.3990(5) 0.8033(5) 0.6475(5) 0.043(5) Uiso 0.609(10) 1 d D U P H 1
H10C H 0.395659 0.815849 0.622109 0.051 Uiso 0.609(10) 1 calc R U P H 1
H10D H 0.411267 0.829002 0.663195 0.051 Uiso 0.609(10) 1 calc R U P H 1
C75A C 0.2408(8) 0.6189(9) 0.4828(6) 0.043(8) Uiso 0.46(2) 1 d D U P D 2
H75D H 0.249542 0.650439 0.474460 0.064 Uiso 0.46(2) 1 calc R U P D 2
H75E H 0.269528 0.599527 0.484878 0.064 Uiso 0.46(2) 1 calc R U P D 2
H75F H 0.219013 0.604598 0.464958 0.064 Uiso 0.46(2) 1 calc R U P D 2
C73A C 0.2176(7) 0.6219(8) 0.5190(6) 0.056(18) Uiso 0.46(2) 1 d D U P D 2
C76A C 0.1698(10) 0.6509(11) 0.5154(11) 0.108(13) Uiso 0.46(2) 1 d D U P D 2
H76D H 0.176898 0.682631 0.506453 0.162 Uiso 0.46(2) 1 calc R U P D 2
H76E H 0.148512 0.635193 0.497829 0.162 Uiso 0.46(2) 1 calc R U P D 2
H76F H 0.154305 0.652844 0.539602 0.162 Uiso 0.46(2) 1 calc R U P D 2
C74A C 0.2044(13) 0.5760(10) 0.5321(9) 0.101(13) Uiso 0.46(2) 1 d D U P D 2
H74D H 0.188916 0.578844 0.556292 0.152 Uiso 0.46(2) 1 calc R U P D 2
H74E H 0.182307 0.561429 0.514531 0.152 Uiso 0.46(2) 1 calc R U P D 2
H74F H 0.232822 0.556358 0.534450 0.152 Uiso 0.46(2) 1 calc R U P D 2
C64A C 0.2016(5) 0.5332(5) 0.6617(4) 0.051(4) Uiso 0.856(14) 1 d D U P A 2
H64D H 0.176931 0.511334 0.670046 0.076 Uiso 0.856(14) 1 calc R U P A 2
H64E H 0.188952 0.552908 0.641784 0.076 Uiso 0.856(14) 1 calc R U P A 2
H64F H 0.229027 0.515498 0.652619 0.076 Uiso 0.856(14) 1 calc R U P A 2
C63A C 0.2165(5) 0.5637(5) 0.6934(4) 0.048(5) Uiso 0.856(14) 1 d D U P A 2
C66A C 0.1762(5) 0.5949(5) 0.7074(4) 0.069(5) Uiso 0.856(14) 1 d D U P A 2
H66D H 0.187748 0.614110 0.728063 0.103 Uiso 0.856(14) 1 calc R U P A 2
H66E H 0.165349 0.615433 0.687399 0.103 Uiso 0.856(14) 1 calc R U P A 2
H66F H 0.149821 0.575225 0.715852 0.103 Uiso 0.856(14) 1 calc R U P A 2
C65A C 0.2355(5) 0.5323(5) 0.7259(4) 0.055(4) Uiso 0.856(14) 1 d D U P A 2
H65D H 0.245212 0.552384 0.746520 0.083 Uiso 0.856(14) 1 calc R U P A 2
H65E H 0.210204 0.511015 0.734094 0.083 Uiso 0.856(14) 1 calc R U P A 2
H65F H 0.262738 0.513885 0.717314 0.083 Uiso 0.856(14) 1 calc R U P A 2
C43A C 0.4602(7) 0.7930(7) 0.8529(4) 0.043(11) Uiso 0.61(3) 1 d D U P B 2
C44A C 0.4193(9) 0.7660(8) 0.8726(6) 0.064(9) Uiso 0.61(3) 1 d D U P B 2
H44D H 0.388581 0.777641 0.863645 0.095 Uiso 0.61(3) 1 calc R U P B 2
H44E H 0.421956 0.732373 0.867184 0.095 Uiso 0.61(3) 1 calc R U P B 2
H44F H 0.421487 0.770961 0.899351 0.095 Uiso 0.61(3) 1 calc R U P B 2
C46A C 0.5079(6) 0.7779(9) 0.8645(5) 0.060(7) Uiso 0.61(3) 1 d D U P B 2
H46D H 0.511937 0.744444 0.859166 0.090 Uiso 0.61(3) 1 calc R U P B 2
H46E H 0.531859 0.796013 0.850899 0.090 Uiso 0.61(3) 1 calc R U P B 2
H46F H 0.511691 0.783389 0.891065 0.090 Uiso 0.61(3) 1 calc R U P B 2
C45A C 0.4542(9) 0.8440(5) 0.8610(5) 0.049(7) Uiso 0.61(3) 1 d D U P B 2
H45D H 0.422459 0.854163 0.853341 0.073 Uiso 0.61(3) 1 calc R U P B 2
H45E H 0.458084 0.849392 0.887628 0.073 Uiso 0.61(3) 1 calc R U P B 2
H45F H 0.478252 0.862015 0.847462 0.073 Uiso 0.61(3) 1 calc R U P B 2
C38A C 0.5630(8) 0.6809(8) 0.7574(7) 0.077(18) Uiso 0.48(4) 1 d D U P F 2
C39A C 0.5604(13) 0.6351(10) 0.7376(9) 0.069(11) Uiso 0.48(4) 1 d D U P F 2
H39D H 0.587130 0.615218 0.745239 0.104 Uiso 0.48(4) 1 calc R U P F 2
H39E H 0.530453 0.619350 0.743809 0.104 Uiso 0.48(4) 1 calc R U P F 2
H39F H 0.561921 0.640448 0.710907 0.104 Uiso 0.48(4) 1 calc R U P F 2
C40A C 0.6104(9) 0.7030(13) 0.7491(14) 0.107(14) Uiso 0.48(4) 1 d D U P F 2
H40D H 0.612768 0.733289 0.761889 0.160 Uiso 0.48(4) 1 calc R U P F 2
H40E H 0.635915 0.682253 0.757635 0.160 Uiso 0.48(4) 1 calc R U P F 2
H40F H 0.613449 0.707968 0.722385 0.160 Uiso 0.48(4) 1 calc R U P F 2
C41A C 0.5555(15) 0.6724(17) 0.8011(7) 0.123(17) Uiso 0.48(4) 1 d D U P F 2
H41D H 0.557239 0.702550 0.814134 0.184 Uiso 0.48(4) 1 calc R U P F 2
H41E H 0.524369 0.658074 0.805366 0.184 Uiso 0.48(4) 1 calc R U P F 2
H41F H 0.580468 0.651487 0.810379 0.184 Uiso 0.48(4) 1 calc R U P F 2
C18A C 0.6308(9) 0.7809(13) 0.6006(9) 0.035(17) Uiso 0.193(15) 1 d D U P E 2
C21A C 0.6632(16) 0.787(2) 0.6358(14) 0.082(7) Uiso 0.193(15) 1 d D U P E 2
H21D H 0.667968 0.821058 0.640413 0.123 Uiso 0.193(15) 1 calc R U P E 2
H21E H 0.647809 0.773067 0.657251 0.123 Uiso 0.193(15) 1 calc R U P E 2
H21F H 0.694079 0.772435 0.631533 0.123 Uiso 0.193(15) 1 calc R U P E 2
C20A C 0.6245(18) 0.7285(12) 0.5944(16) 0.057(19) Uiso 0.193(15) 1 d D U P E 2
H20D H 0.609153 0.714550 0.616110 0.086 Uiso 0.193(15) 1 calc R U P E 2
H20E H 0.604517 0.723362 0.572551 0.086 Uiso 0.193(15) 1 calc R U P E 2
H20F H 0.655567 0.713871 0.590550 0.086 Uiso 0.193(15) 1 calc R U P E 2
C19A C 0.6544(17) 0.8070(19) 0.5687(13) 0.07(2) Uiso 0.193(15) 1 d D U P E 2
H19D H 0.657067 0.840371 0.574949 0.102 Uiso 0.193(15) 1 calc R U P E 2
H19E H 0.686091 0.793980 0.564312 0.102 Uiso 0.193(15) 1 calc R U P E 2
H19F H 0.635042 0.803471 0.546313 0.102 Uiso 0.193(15) 1 calc R U P E 2
C48A C 0.2755(7) 0.7380(8) 0.7837(5) 0.050(18) Uiso 0.47(4) 1 d D U P C 2
C49A C 0.2279(8) 0.7426(14) 0.7647(8) 0.063(10) Uiso 0.47(4) 1 d D U P C 2
H49D H 0.203924 0.752619 0.782726 0.095 Uiso 0.47(4) 1 calc R U P C 2
H49E H 0.230130 0.765927 0.744876 0.095 Uiso 0.47(4) 1 calc R U P C 2
H49F H 0.218701 0.712183 0.754232 0.095 Uiso 0.47(4) 1 calc R U P C 2
C50A C 0.2738(12) 0.6981(11) 0.8142(8) 0.072(11) Uiso 0.47(4) 1 d D U P C 2
H50D H 0.248837 0.705328 0.832253 0.108 Uiso 0.47(4) 1 calc R U P C 2
H50E H 0.266867 0.667840 0.802424 0.108 Uiso 0.47(4) 1 calc R U P C 2
H50F H 0.304529 0.696331 0.826831 0.108 Uiso 0.47(4) 1 calc R U P C 2
C51A C 0.2843(11) 0.7855(9) 0.8015(10) 0.069(11) Uiso 0.47(4) 1 d D U P C 2
H51D H 0.257577 0.793432 0.817719 0.103 Uiso 0.47(4) 1 calc R U P C 2
H51E H 0.313639 0.784301 0.816018 0.103 Uiso 0.47(4) 1 calc R U P C 2
H51F H 0.287314 0.809508 0.782186 0.103 Uiso 0.47(4) 1 calc R U P C 2
C97A C 0.4506(8) 0.7395(8) 0.6409(8) 0.053(8) Uiso 0.391(10) 1 d D U P H 2
H97C H 0.457835 0.741309 0.667650 0.064 Uiso 0.391(10) 1 calc R U P H 2
H97D H 0.465810 0.766387 0.628281 0.064 Uiso 0.391(10) 1 calc R U P H 2
N3A N 0.3996(7) 0.7400(7) 0.6349(6) 0.051(6) Uiso 0.391(10) 1 d D U P H 2
H3AA H 0.388106 0.711646 0.642125 0.061 Uiso 0.391(10) 1 calc R U P H 2
H3AB H 0.394720 0.742264 0.610068 0.061 Uiso 0.391(10) 1 calc R U P H 2
C106 C 0.3708(8) 0.7759(6) 0.6525(7) 0.032(6) Uiso 0.391(10) 1 d D U P H 2
H10E H 0.372334 0.769803 0.679450 0.038 Uiso 0.391(10) 1 calc R U P H 2
H10F H 0.337571 0.769909 0.644905 0.038 Uiso 0.391(10) 1 calc R U P H 2
C1A C 0.3793(7) 0.8280(6) 0.6474(7) 0.040(7) Uiso 0.391(10) 1 d D U P H 2
H1AA H 0.408668 0.836828 0.660828 0.049 Uiso 0.391(10) 1 calc R U P H 2
H1AB H 0.384620 0.834365 0.620833 0.049 Uiso 0.391(10) 1 calc R U P H 2
C107 C 0.3267(6) 0.8667(7) 0.6972(4) 0.034(7) Uiso 0.391(10) 1 d G U P H 2
H107 H 0.345795 0.855044 0.716864 0.041 Uiso 0.391(10) 1 calc R U P H 2
C108 C 0.3396(6) 0.8581(7) 0.6608(4) 0.033(7) Uiso 0.391(10) 1 d DG U P H 2
C109 C 0.3116(7) 0.8751(7) 0.6320(4) 0.038(8) Uiso 0.391(10) 1 d DG U P H 2
H109 H 0.320450 0.869252 0.607101 0.046 Uiso 0.391(10) 1 calc R U P H 2
C110 C 0.2708(7) 0.9007(7) 0.6398(5) 0.047(9) Uiso 0.391(10) 1 d G U P H 2
H110 H 0.251643 0.912275 0.620180 0.056 Uiso 0.391(10) 1 calc R U P H 2
C111 C 0.2578(6) 0.9092(8) 0.6763(6) 0.044(9) Uiso 0.391(10) 1 d G U P H 2
H111 H 0.229912 0.926683 0.681601 0.053 Uiso 0.391(10) 1 calc R U P H 2
C112 C 0.2858(7) 0.8922(7) 0.7050(4) 0.021(7) Uiso 0.391(10) 1 d G U P H 2
H112 H 0.276987 0.898068 0.729943 0.025 Uiso 0.391(10) 1 calc R U P H 2
O5 O 0.4727(12) 0.6006(11) 0.7179(9) 0.032(14) Uiso 0.189(17) 1 d . . P . .
H5A H 0.457251 0.613722 0.735253 0.048 Uiso 0.189(17) 1 d R U P . .
H5B H 0.451411 0.590192 0.703363 0.048 Uiso 0.189(17) 1 d R U P . .
F1A F 0.5972(9) 0.4517(9) 0.6172(8) 0.103(3) Uiso 0.308(4) 1 d D U P G -2
F2A F 0.5462(10) 0.4756(10) 0.6571(6) 0.103(3) Uiso 0.308(4) 1 d D U P G -2
F3A F 0.5268(9) 0.4253(8) 0.6101(6) 0.107(3) Uiso 0.308(4) 1 d D U P G -2
F4A F 0.4478(8) 0.5130(9) 0.4876(7) 0.114(4) Uiso 0.308(4) 1 d D U P G -2
F5A F 0.5077(9) 0.5291(8) 0.4644(5) 0.110(4) Uiso 0.308(4) 1 d D U P G -2
F6A F 0.4968(10) 0.4568(6) 0.4889(7) 0.107(5) Uiso 0.308(4) 1 d D U P G -2
O2A O 0.5131(9) 0.5640(7) 0.5319(7) 0.076(5) Uiso 0.308(4) 1 d D U P G -2
C5A C 0.4935(10) 0.5027(8) 0.4918(7) 0.103(3) Uiso 0.308(4) 1 d D U P G -2
C2A C 0.5504(9) 0.4647(9) 0.6205(6) 0.101(2) Uiso 0.308(4) 1 d D U P G -2
C4A C 0.5100(7) 0.5219(8) 0.5271(7) 0.097(3) Uiso 0.308(4) 1 d D U P G -2
C115 C 0.5396(13) 0.5044(10) 0.5933(8) 0.0977(19) Uiso 0.308(4) 1 d D U P G -2
C3A C 0.5229(14) 0.4896(12) 0.5564(8) 0.097(3) Uiso 0.308(4) 1 d D U P G -2
H3AC H 0.520531 0.456921 0.551476 0.116 Uiso 0.308(4) 1 calc R U P G -2
O38 O 0.5489(14) 0.5428(9) 0.6059(9) 0.095(2) Uiso 0.308(4) 1 d D U P G -2
Cu1A Cu 0.5785(4) 0.6105(5) 0.5792(4) 0.0505(12) Uani 0.308(4) 1 d D . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F13 1.932(5) . ?
Cr1 F20 1.935(5) . ?
Cr1 O35 1.943(6) . ?
Cr1 O37 1.943(7) . ?
Cr1 O7 1.960(6) . ?
Cr1 O13 1.955(6) . ?
Cr2 F13 1.965(5) . ?
Cr2 F14 1.942(5) . ?
Cr2 O31 1.983(7) . ?
Cr2 O33 1.939(8) . ?
Cr2 O34 1.952(7) . ?
Cr2 O36 1.968(8) . ?
Cr3 F14 1.935(5) . ?
Cr3 F15 1.941(5) . ?
Cr3 O30 1.950(7) . ?
Cr3 O29 1.952(7) . ?
Cr3 O27 1.954(7) . ?
Cr3 O32 1.954(7) . ?
Cr8 F20 1.930(5) . ?
Cr8 F19 1.928(5) . ?
Cr8 O6 1.943(7) . ?
Cr8 O8 1.956(7) . ?
Cr8 O10 1.959(7) . ?
Cr8 O12 1.958(7) . ?
Cr6 F18 1.989(5) . ?
Cr6 F17 1.975(5) . ?
Cr6 O18 1.990(7) . ?
Cr6 O17 1.984(7) . ?
Cr6 O20 1.997(7) . ?
Cr6 O15 2.003(8) . ?
Cr7 F19 1.940(5) . ?
Cr7 F18 1.913(6) . ?
Cr7 O9 1.961(8) . ?
Cr7 O14 1.959(7) . ?
Cr7 O11 1.964(7) . ?
Cr7 O16 1.925(7) . ?
Cr4 F16 1.922(5) . ?
Cr4 F15 1.928(5) . ?
Cr4 O26 1.964(7) . ?
Cr4 O23 1.942(7) . ?
Cr4 O28 1.955(7) . ?
Cr4 O25 1.933(7) . ?
Cr5 F16 1.947(5) . ?
Cr5 F17 1.944(6) . ?
Cr5 O22 1.982(8) . ?
Cr5 O19 1.960(8) . ?
Cr5 O24 1.985(7) . ?
Cr5 O21 1.955(8) . ?
O35 C87 1.277(11) . ?
O37 C92 1.242(12) . ?
O7 C17 1.262(11) . ?
O13 C32 1.276(11) . ?
O6 C17 1.268(11) . ?
O31 C77 1.262(12) . ?
O8 C22 1.271(12) . ?
O33 C82 1.287(12) . ?
O30 C77 1.272(12) . ?
O26 C67 1.265(12) . ?
O9 C22 1.267(12) . ?
O34 C87 1.255(11) . ?
O29 C72 1.270(12) . ?
O36 C92 1.288(12) . ?
O27 C67 1.277(12) . ?
O14 C37 1.274(13) . ?
O32 C82 1.259(13) . ?
O11 C27 1.257(12) . ?
O23 C57 1.271(13) . ?
O10 C27 1.255(11) . ?
O16 C42 1.266(13) . ?
O18 C47 1.265(13) . ?
O12 C32 1.262(11) . ?
O28 C72 1.259(12) . ?
O17 C42 1.232(13) . ?
O25 C62 1.260(12) . ?
O20 C52 1.218(13) . ?
O15 C37 1.235(12) . ?
O22 C57 1.238(13) . ?
O19 C47 1.258(13) . ?
O24 C62 1.249(12) . ?
O21 C52 1.233(13) . ?
C92 C93 1.483(15) . ?
C22 C23 1.498(14) . ?
C82 C83 1.503(15) . ?
C17 C18 1.541(16) . ?
C17 C18A 1.54(2) . ?
C88 C87 1.533(14) . ?
C88 C89 1.527(15) . ?
C88 C90 1.531(15) . ?
C88 C91 1.506(16) . ?
C32 C33 1.537(14) . ?
C27 C28 1.517(14) . ?
C33 C34 1.527(14) . ?
C33 C35 1.534(15) . ?
C33 C36 1.550(15) . ?
C67 C68 1.496(15) . ?
C72 C73 1.540(18) . ?
C72 C73A 1.541(19) . ?
C77 C78 1.518(15) . ?
C42 C43 1.550(19) . ?
C42 C43A 1.547(17) . ?
C62 C63 1.54(2) . ?
C62 C63A 1.533(15) . ?
C57 C58 1.562(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C78 1.528(15) . ?
C23 C24 1.545(15) . ?
C23 C25 1.507(16) . ?
C23 C26 1.568(16) . ?
C28 C29 1.522(15) . ?
C28 C30 1.531(15) . ?
C28 C31 1.521(16) . ?
C47 C48 1.477(18) . ?
C47 C48A 1.473(19) . ?
C37 C38 1.501(19) . ?
C37 C38A 1.50(2) . ?
C63 C64 1.49(2) . ?
C63 C65 1.58(3) . ?
C63 C66 1.53(3) . ?
C52 C53 1.546(16) . ?
C68 C69 1.525(15) . ?
C68 C70 1.506(16) . ?
C68 C71 1.524(16) . ?
C78 C80 1.566(17) . ?
C78 C81 1.522(16) . ?
C83 C84 1.532(17) . ?
C83 C85 1.573(17) . ?
C83 C86 1.509(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 C44 1.55(2) . ?
C43 C45 1.48(2) . ?
C43 C46 1.47(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C48 C49 1.514(19) . ?
C48 C50 1.59(2) . ?
C48 C51 1.52(2) . ?
C73 C74 1.44(2) . ?
C73 C75 1.46(2) . ?
C73 C76 1.58(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 C54 1.490(16) . ?
C53 C55 1.504(16) . ?
C53 C56 1.573(17) . ?
C93 C94 1.560(16) . ?
C93 C95 1.529(17) . ?
C93 C96 1.512(17) . ?
C18 C19 1.52(2) . ?
C18 C20 1.51(2) . ?
C18 C21 1.580(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C58 C59 1.469(18) . ?
C58 C60 1.472(18) . ?
C58 C61 1.547(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C38 C39 1.49(2) . ?
C38 C40 1.51(2) . ?
C38 C41 1.61(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 . ?
Cu1 O1 1.935(15) . ?
Cu1 O3 1.975(11) . ?
Cu1 O4 2.030(11) . ?
Cu1 O2 2.395(14) . ?
Cu1 N1 2.004(11) . ?
F7 C7 1.339(15) . ?
F8 C7 1.345(16) . ?
F9 C7 1.366(15) . ?
F1 C2 1.334(12) . ?
F2 C2 1.350(12) . ?
F10 C10 1.47(2) . ?
F11 C10 1.35(2) . ?
F12 C10 1.19(2) . ?
F3 C2 1.349(11) . ?
F4 C5 1.312(12) . ?
F5 C5 1.308(12) . ?
F6 C5 1.326(12) . ?
O1 C1 1.214(17) . ?
O3 C6 1.275(15) . ?
O3 Cu1A 1.946(18) . ?
O4 C9 1.278(17) . ?
O4 Cu1A 2.010(15) . ?
O2 C4 1.214(17) . ?
N2 H2 0.8800 . ?
N2 C15 1.387(14) . ?
N2 C14 1.349(15) . ?
N1 C14 1.302(15) . ?
N1 C16 1.369(15) . ?
N1 Cu1A 2.105(16) . ?
C5 C4 1.49(3) . ?
C15 C16 1.249(17) . ?
C15 C97 1.501(13) . ?
C15 C97A 1.520(15) . ?
C6 C7 1.528(19) . ?
C6 C8 1.363(19) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.36(2) . ?
C2 C1 1.52(2) . ?
C9 C10 1.67(3) . ?
C4 C3 1.46(3) . ?
C1 C3 1.46(3) . ?
C3 H3 0.9500 . ?
C102 C103 1.3900 . ?
C102 C101 1.3900 . ?
C102 C104 1.482(15) . ?
C103 H103 0.9500 . ?
C103 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C97 1.457(13) . ?
N3 C105 1.478(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.514(13) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C75A C73A 1.46(2) . ?
C73A C76A 1.59(2) . ?
C73A C74A 1.44(2) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C64A C63A 1.496(17) . ?
C63A C66A 1.529(19) . ?
C63A C65A 1.570(18) . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C43A C44A 1.557(17) . ?
C43A C46A 1.47(2) . ?
C43A C45A 1.49(2) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C38A C39A 1.49(2) . ?
C38A C40A 1.51(2) . ?
C38A C41A 1.61(2) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C18A C21A 1.58(2) . ?
C18A C20A 1.52(3) . ?
C18A C19A 1.52(3) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C48A C49A 1.51(2) . ?
C48A C50A 1.59(2) . ?
C48A C51A 1.52(2) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A N3A 1.450(14) . ?
N3A H3AA 0.9100 . ?
N3A H3AB 0.9100 . ?
N3A C106 1.452(15) . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C106 C1A 1.514(14) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C108 1.489(15) . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8497 . ?
F1A C2A 1.371(15) . ?
F2A C2A 1.364(15) . ?
F3A C2A 1.357(15) . ?
F4A C5A 1.329(15) . ?
F5A C5A 1.305(15) . ?
F6A C5A 1.317(15) . ?
O2A C4A 1.215(17) . ?
C5A C4A 1.46(3) . ?
C2A C115 1.53(3) . ?
C4A C3A 1.45(3) . ?
C115 C3A 1.48(3) . ?
C115 O38 1.214(18) . ?
C3A H3AC 0.9500 . ?
O38 Cu1A 2.31(3) . ?

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
F13 Cr1 F20 87.7(2) . . ?
F13 Cr1 O35 91.5(2) . . ?
F13 Cr1 O37 92.3(3) . . ?
F13 Cr1 O7 90.9(3) . . ?
F13 Cr1 O13 179.4(2) . . ?
F20 Cr1 O35 178.8(3) . . ?
F20 Cr1 O37 88.0(3) . . ?
F20 Cr1 O7 89.4(2) . . ?
F20 Cr1 O13 92.9(2) . . ?
O35 Cr1 O37 91.2(3) . . ?
O35 Cr1 O7 91.4(3) . . ?
O35 Cr1 O13 87.9(3) . . ?
O37 Cr1 O7 175.8(3) . . ?
O37 Cr1 O13 87.5(3) . . ?
O13 Cr1 O7 89.4(3) . . ?
F13 Cr2 O31 88.9(2) . . ?
F13 Cr2 O36 89.7(3) . . ?
F14 Cr2 F13 89.7(2) . . ?
F14 Cr2 O31 89.9(3) . . ?
F14 Cr2 O34 178.6(3) . . ?
F14 Cr2 O36 87.6(3) . . ?
O33 Cr2 F13 177.7(3) . . ?
O33 Cr2 F14 92.2(3) . . ?
O33 Cr2 O31 92.4(3) . . ?
O33 Cr2 O34 86.4(3) . . ?
O33 Cr2 O36 89.0(3) . . ?
O34 Cr2 F13 91.7(2) . . ?
O34 Cr2 O31 90.5(3) . . ?
O34 Cr2 O36 92.1(3) . . ?
O36 Cr2 O31 177.2(3) . . ?
F14 Cr3 F15 86.6(2) . . ?
F14 Cr3 O30 91.8(3) . . ?
F14 Cr3 O29 178.6(3) . . ?
F14 Cr3 O27 92.0(3) . . ?
F14 Cr3 O32 91.6(3) . . ?
F15 Cr3 O30 88.4(3) . . ?
F15 Cr3 O29 92.7(3) . . ?
F15 Cr3 O27 91.6(3) . . ?
F15 Cr3 O32 177.9(3) . . ?
O30 Cr3 O29 87.0(3) . . ?
O30 Cr3 O27 176.2(3) . . ?
O30 Cr3 O32 90.5(3) . . ?
O29 Cr3 O27 89.2(3) . . ?
O29 Cr3 O32 89.1(3) . . ?
O32 Cr3 O27 89.6(3) . . ?
F20 Cr8 O6 90.7(2) . . ?
F20 Cr8 O8 91.3(3) . . ?
F20 Cr8 O10 177.9(3) . . ?
F20 Cr8 O12 91.6(2) . . ?
F19 Cr8 F20 86.8(2) . . ?
F19 Cr8 O6 88.7(3) . . ?
F19 Cr8 O8 93.4(3) . . ?
F19 Cr8 O10 92.2(3) . . ?
F19 Cr8 O12 177.8(2) . . ?
O6 Cr8 O8 177.2(3) . . ?
O6 Cr8 O10 87.5(3) . . ?
O6 Cr8 O12 89.8(3) . . ?
O8 Cr8 O10 90.6(3) . . ?
O8 Cr8 O12 88.1(3) . . ?
O12 Cr8 O10 89.4(3) . . ?
F18 Cr6 O20 176.7(3) . . ?
F18 Cr6 O15 88.9(3) . . ?
F17 Cr6 F18 90.0(2) . . ?
F17 Cr6 O18 91.0(3) . . ?
F17 Cr6 O17 178.4(3) . . ?
F17 Cr6 O20 93.2(3) . . ?
F17 Cr6 O15 87.4(3) . . ?
O18 Cr6 F18 90.0(3) . . ?
O18 Cr6 O20 90.9(3) . . ?
O18 Cr6 O15 178.0(3) . . ?
O17 Cr6 F18 91.3(3) . . ?
O17 Cr6 O18 90.0(3) . . ?
O17 Cr6 O20 85.6(3) . . ?
O17 Cr6 O15 91.7(3) . . ?
O20 Cr6 O15 90.2(3) . . ?
F19 Cr7 O9 91.4(3) . . ?
F19 Cr7 O14 90.1(3) . . ?
F19 Cr7 O11 90.9(3) . . ?
F18 Cr7 F19 88.3(2) . . ?
F18 Cr7 O9 90.6(3) . . ?
F18 Cr7 O14 92.7(3) . . ?
F18 Cr7 O11 179.1(3) . . ?
F18 Cr7 O16 93.2(3) . . ?
O9 Cr7 O11 89.3(3) . . ?
O14 Cr7 O9 176.4(3) . . ?
O14 Cr7 O11 87.4(3) . . ?
O16 Cr7 F19 178.2(3) . . ?
O16 Cr7 O9 87.5(3) . . ?
O16 Cr7 O14 90.9(3) . . ?
O16 Cr7 O11 87.6(3) . . ?
F16 Cr4 F15 87.6(2) . . ?
F16 Cr4 O26 88.6(3) . . ?
F16 Cr4 O23 93.1(3) . . ?
F16 Cr4 O28 176.9(3) . . ?
F16 Cr4 O25 93.3(3) . . ?
F15 Cr4 O26 92.0(3) . . ?
F15 Cr4 O23 90.9(3) . . ?
F15 Cr4 O28 89.8(3) . . ?
F15 Cr4 O25 179.1(3) . . ?
O23 Cr4 O26 176.7(3) . . ?
O23 Cr4 O28 88.5(3) . . ?
O28 Cr4 O26 89.9(3) . . ?
O25 Cr4 O26 87.8(3) . . ?
O25 Cr4 O23 89.2(3) . . ?
O25 Cr4 O28 89.3(3) . . ?
F16 Cr5 O22 90.2(3) . . ?
F16 Cr5 O19 90.9(3) . . ?
F16 Cr5 O24 91.9(3) . . ?
F16 Cr5 O21 177.0(3) . . ?
F17 Cr5 F16 87.7(2) . . ?
F17 Cr5 O22 89.7(3) . . ?
F17 Cr5 O19 93.3(3) . . ?
F17 Cr5 O24 178.4(3) . . ?
F17 Cr5 O21 92.2(3) . . ?
O22 Cr5 O24 88.7(3) . . ?
O19 Cr5 O22 176.9(3) . . ?
O19 Cr5 O24 88.3(3) . . ?
O21 Cr5 O22 86.8(4) . . ?
O21 Cr5 O19 92.1(4) . . ?
O21 Cr5 O24 88.1(3) . . ?
Cr1 F13 Cr2 122.3(3) . . ?
Cr3 F14 Cr2 122.1(3) . . ?
Cr8 F20 Cr1 123.4(3) . . ?
Cr8 F19 Cr7 124.0(3) . . ?
Cr7 F18 Cr6 121.8(3) . . ?
Cr4 F16 Cr5 123.4(3) . . ?
Cr4 F15 Cr3 122.8(3) . . ?
Cr5 F17 Cr6 119.7(3) . . ?
C87 O35 Cr1 128.6(7) . . ?
C92 O37 Cr1 136.5(7) . . ?
C17 O7 Cr1 127.2(6) . . ?
C32 O13 Cr1 135.1(6) . . ?
C17 O6 Cr8 136.9(7) . . ?
C77 O31 Cr2 128.2(7) . . ?
C22 O8 Cr8 133.9(7) . . ?
C82 O33 Cr2 135.9(7) . . ?
C77 O30 Cr3 135.9(7) . . ?
C67 O26 Cr4 138.1(7) . . ?
C22 O9 Cr7 132.5(7) . . ?
C87 O34 Cr2 137.2(6) . . ?
C72 O29 Cr3 133.8(7) . . ?
C92 O36 Cr2 129.4(7) . . ?
C67 O27 Cr3 127.7(7) . . ?
C37 O14 Cr7 136.7(7) . . ?
C82 O32 Cr3 128.2(7) . . ?
C27 O11 Cr7 135.8(7) . . ?
C57 O23 Cr4 134.4(7) . . ?
C27 O10 Cr8 132.1(7) . . ?
C42 O16 Cr7 130.1(7) . . ?
C47 O18 Cr6 130.4(8) . . ?
C32 O12 Cr8 127.7(7) . . ?
C72 O28 Cr4 129.2(7) . . ?
C42 O17 Cr6 136.5(7) . . ?
C62 O25 Cr4 133.0(7) . . ?
C52 O20 Cr6 135.1(7) . . ?
C37 O15 Cr6 129.1(8) . . ?
C57 O22 Cr5 130.8(8) . . ?
C47 O19 Cr5 138.7(8) . . ?
C62 O24 Cr5 135.9(7) . . ?
C52 O21 Cr5 129.3(8) . . ?
O37 C92 O36 124.6(10) . . ?
O37 C92 C93 118.3(11) . . ?
O36 C92 C93 117.0(12) . . ?
O8 C22 C23 117.5(10) . . ?
O9 C22 O8 124.8(9) . . ?
O9 C22 C23 117.6(9) . . ?
O33 C82 C83 117.3(11) . . ?
O32 C82 O33 125.2(10) . . ?
O32 C82 C83 117.5(12) . . ?
O7 C17 O6 125.1(10) . . ?
O7 C17 C18 120.2(10) . . ?
O7 C17 C18A 114.9(15) . . ?
O6 C17 C18 114.3(10) . . ?
O6 C17 C18A 118.1(16) . . ?
C87 C88 C90 109.4(9) . . ?
C89 C88 C87 109.7(9) . . ?
C89 C88 C90 109.2(10) . . ?
C91 C88 C87 107.4(9) . . ?
C91 C88 C89 109.4(10) . . ?
C91 C88 C90 111.7(11) . . ?
O35 C87 C88 116.0(9) . . ?
O34 C87 O35 125.2(9) . . ?
O34 C87 C88 118.8(9) . . ?
O13 C32 C33 118.0(9) . . ?
O12 C32 O13 125.8(9) . . ?
O12 C32 C33 116.2(9) . . ?
O11 C27 C28 117.4(9) . . ?
O10 C27 O11 125.7(10) . . ?
O10 C27 C28 116.9(10) . . ?
C32 C33 C36 108.9(9) . . ?
C34 C33 C32 109.7(9) . . ?
C34 C33 C35 109.9(10) . . ?
C34 C33 C36 111.8(9) . . ?
C35 C33 C32 104.4(8) . . ?
C35 C33 C36 111.8(10) . . ?
O26 C67 O27 123.2(10) . . ?
O26 C67 C68 116.2(10) . . ?
O27 C67 C68 120.6(10) . . ?
O29 C72 C73 118.1(12) . . ?
O29 C72 C73A 115.7(13) . . ?
O28 C72 O29 125.7(10) . . ?
O28 C72 C73 116.1(11) . . ?
O28 C72 C73A 118.6(13) . . ?
O31 C77 O30 123.9(10) . . ?
O31 C77 C78 119.8(11) . . ?
O30 C77 C78 116.3(10) . . ?
O16 C42 C43 113.4(13) . . ?
O16 C42 C43A 115.9(12) . . ?
O17 C42 O16 126.0(10) . . ?
O17 C42 C43 120.2(13) . . ?
O17 C42 C43A 118.0(12) . . ?
O25 C62 C63 109.5(18) . . ?
O25 C62 C63A 117.3(10) . . ?
O24 C62 O25 125.1(10) . . ?
O24 C62 C63 124.9(18) . . ?
O24 C62 C63A 117.5(10) . . ?
O23 C57 C58 116.2(11) . . ?
O22 C57 O23 125.5(11) . . ?
O22 C57 C58 118.2(11) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C22 C23 C24 105.2(9) . . ?
C22 C23 C25 111.8(10) . . ?
C22 C23 C26 111.5(9) . . ?
C24 C23 C26 107.5(10) . . ?
C25 C23 C24 110.4(10) . . ?
C25 C23 C26 110.3(11) . . ?
C27 C28 C29 104.4(9) . . ?
C27 C28 C30 112.2(10) . . ?
C29 C28 C30 109.0(10) . . ?
C31 C28 C27 110.4(9) . . ?
C31 C28 C29 112.4(10) . . ?
C31 C28 C30 108.5(10) . . ?
O18 C47 C48 117.9(12) . . ?
O18 C47 C48A 118.6(13) . . ?
O19 C47 O18 121.8(11) . . ?
O19 C47 C48 120.2(13) . . ?
O19 C47 C48A 119.3(13) . . ?
O14 C37 C38 116.0(13) . . ?
O14 C37 C38A 120.9(14) . . ?
O15 C37 O14 124.2(11) . . ?
O15 C37 C38 119.5(14) . . ?
O15 C37 C38A 114.7(14) . . ?
C62 C63 C65 110(2) . . ?
C64 C63 C62 110(3) . . ?
C64 C63 C65 109(3) . . ?
C64 C63 C66 114(3) . . ?
C66 C63 C62 110(3) . . ?
C66 C63 C65 104(2) . . ?
O20 C52 O21 126.8(11) . . ?
O20 C52 C53 117.0(11) . . ?
O21 C52 C53 116.0(11) . . ?
C67 C68 C69 110.9(10) . . ?
C67 C68 C70 109.8(10) . . ?
C67 C68 C71 106.9(10) . . ?
C69 C68 C71 109.0(10) . . ?
C70 C68 C69 109.5(10) . . ?
C70 C68 C71 110.7(11) . . ?
C77 C78 C79 112.2(10) . . ?
C77 C78 C80 106.1(10) . . ?
C77 C78 C81 106.8(9) . . ?
C79 C78 C80 110.2(10) . . ?
C81 C78 C79 111.5(11) . . ?
C81 C78 C80 109.8(10) . . ?
C82 C83 C84 105.1(10) . . ?
C82 C83 C85 109.5(10) . . ?
C82 C83 C86 112.3(11) . . ?
C84 C83 C85 108.6(11) . . ?
C86 C83 C84 110.8(11) . . ?
C86 C83 C85 110.4(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C43 C44 108.0(16) . . ?
C45 C43 C42 108.9(19) . . ?
C45 C43 C44 110(2) . . ?
C46 C43 C42 107.3(19) . . ?
C46 C43 C44 109(2) . . ?
C46 C43 C45 113(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C48 C49 113.3(15) . . ?
C47 C48 C50 103.9(13) . . ?
C47 C48 C51 111.6(16) . . ?
C49 C48 C50 109.2(16) . . ?
C49 C48 C51 107.9(18) . . ?
C51 C48 C50 110.9(18) . . ?
C72 C73 C76 108.0(14) . . ?
C74 C73 C72 112.9(15) . . ?
C74 C73 C75 111.2(17) . . ?
C74 C73 C76 105.0(18) . . ?
C75 C73 C72 107.2(16) . . ?
C75 C73 C76 112.6(19) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C53 C56 106.3(10) . . ?
C54 C53 C52 109.0(10) . . ?
C54 C53 C55 115.3(12) . . ?
C54 C53 C56 106.4(10) . . ?
C55 C53 C52 110.1(10) . . ?
C55 C53 C56 109.2(11) . . ?
C92 C93 C94 112.6(11) . . ?
C92 C93 C95 108.6(11) . . ?
C92 C93 C96 108.6(10) . . ?
C95 C93 C94 108.5(10) . . ?
C96 C93 C94 111.2(11) . . ?
C96 C93 C95 107.2(12) . . ?
C17 C18 C21 105.1(11) . . ?
C19 C18 C17 109.6(12) . . ?
C19 C18 C21 109.2(15) . . ?
C20 C18 C17 108.5(13) . . ?
C20 C18 C19 115.7(13) . . ?
C20 C18 C21 108.2(14) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C59 C58 C57 106.8(11) . . ?
C59 C58 C60 114.0(14) . . ?
C59 C58 C61 106.2(12) . . ?
C60 C58 C57 108.7(11) . . ?
C60 C58 C61 110.0(13) . . ?
C61 C58 C57 111.1(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C37 C38 C40 113.0(16) . . ?
C37 C38 C41 104.7(14) . . ?
C39 C38 C37 109.7(16) . . ?
C39 C38 C40 111.6(19) . . ?
C39 C38 C41 110.2(19) . . ?
C40 C38 C41 107.3(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 Cu1 O3 175.6(7) . . ?
O1 Cu1 O4 90.0(6) . . ?
O1 Cu1 O2 83.6(8) . . ?
O1 Cu1 N1 92.5(6) . . ?
O3 Cu1 O4 88.9(4) . . ?
O3 Cu1 O2 100.5(5) . . ?
O3 Cu1 N1 89.2(4) . . ?
O4 Cu1 O2 83.0(5) . . ?
N1 Cu1 O4 172.0(5) . . ?
N1 Cu1 O2 89.8(4) . . ?
C1 O1 Cu1 128.1(17) . . ?
C6 O3 Cu1 125.2(10) . . ?
C6 O3 Cu1A 122.2(10) . . ?
C9 O4 Cu1 126.2(11) . . ?
C9 O4 Cu1A 123.7(12) . . ?
C4 O2 Cu1 126.6(14) . . ?
C15 N2 H2 127.4 . . ?
C14 N2 H2 127.4 . . ?
C14 N2 C15 105.1(10) . . ?
C14 N1 Cu1 122.1(10) . . ?
C14 N1 C16 104.4(12) . . ?
C14 N1 Cu1A 121.3(10) . . ?
C16 N1 Cu1 133.1(9) . . ?
C16 N1 Cu1A 132.8(10) . . ?
F4 C5 F6 110.3(14) . . ?
F4 C5 C4 109.5(16) . . ?
F5 C5 F4 102.7(16) . . ?
F5 C5 F6 118.4(15) . . ?
F5 C5 C4 96.9(15) . . ?
F6 C5 C4 117.5(17) . . ?
N2 C15 C97 117.2(13) . . ?
N2 C15 C97A 110.7(15) . . ?
C16 C15 N2 107.2(12) . . ?
C16 C15 C97 131.7(14) . . ?
C16 C15 C97A 135.8(17) . . ?
O3 C6 C7 112.0(13) . . ?
O3 C6 C8 129.5(15) . . ?
C8 C6 C7 118.3(14) . . ?
F7 C7 F8 110.6(13) . . ?
F7 C7 F9 105.1(12) . . ?
F7 C7 C6 115.3(13) . . ?
F8 C7 F9 105.7(12) . . ?
F8 C7 C6 109.1(13) . . ?
F9 C7 C6 110.6(13) . . ?
N2 C14 H14 124.6 . . ?
N1 C14 N2 110.8(12) . . ?
N1 C14 H14 124.6 . . ?
N1 C16 H16 123.8 . . ?
C15 C16 N1 112.5(13) . . ?
C15 C16 H16 123.8 . . ?
C6 C8 H8 118.9 . . ?
C9 C8 C6 122.2(16) . . ?
C9 C8 H8 118.9 . . ?
F1 C2 F2 106.6(14) . . ?
F1 C2 F3 103.3(14) . . ?
F1 C2 C1 112.6(15) . . ?
F2 C2 C1 113.7(14) . . ?
F3 C2 F2 105.9(13) . . ?
F3 C2 C1 113.9(14) . . ?
O4 C9 C8 126.5(17) . . ?
O4 C9 C10 107.0(15) . . ?
C8 C9 C10 125.9(17) . . ?
O2 C4 C5 121.2(19) . . ?
O2 C4 C3 120(2) . . ?
C3 C4 C5 116.4(17) . . ?
O1 C1 C2 112.6(18) . . ?
O1 C1 C3 131(2) . . ?
C3 C1 C2 116.4(17) . . ?
F10 C10 C9 93.7(15) . . ?
F11 C10 F10 96.3(19) . . ?
F11 C10 C9 98.3(19) . . ?
F12 C10 F10 113(2) . . ?
F12 C10 F11 130(2) . . ?
F12 C10 C9 118(2) . . ?
C4 C3 H3 118.0 . . ?
C1 C3 C4 124(2) . . ?
C1 C3 H3 118.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 C104 123.1(11) . . ?
C101 C102 C104 116.7(11) . . ?
C102 C103 H103 120.0 . . ?
C98 C103 C102 120.0 . . ?
C98 C103 H103 120.0 . . ?
C103 C98 H98 120.0 . . ?
C103 C98 C99 120.0 . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
H3A N3 H3B 107.1 . . ?
C97 N3 H3A 107.7 . . ?
C97 N3 H3B 107.7 . . ?
C97 N3 C105 118.4(12) . . ?
C105 N3 H3A 107.7 . . ?
C105 N3 H3B 107.7 . . ?
C15 C97 H97A 110.1 . . ?
C15 C97 H97B 110.1 . . ?
N3 C97 C15 108.1(11) . . ?
N3 C97 H97A 110.1 . . ?
N3 C97 H97B 110.1 . . ?
H97A C97 H97B 108.4 . . ?
C102 C104 H10A 109.7 . . ?
C102 C104 H10B 109.7 . . ?
C102 C104 C105 109.8(13) . . ?
H10A C104 H10B 108.2 . . ?
C105 C104 H10A 109.7 . . ?
C105 C104 H10B 109.7 . . ?
N3 C105 C104 117.4(12) . . ?
N3 C105 H10C 108.0 . . ?
N3 C105 H10D 108.0 . . ?
C104 C105 H10C 108.0 . . ?
C104 C105 H10D 108.0 . . ?
H10C C105 H10D 107.2 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
C72 C73A C76A 106.0(16) . . ?
C75A C73A C72 110.5(16) . . ?
C75A C73A C76A 110(2) . . ?
C74A C73A C72 113.3(19) . . ?
C74A C73A C75A 111(2) . . ?
C74A C73A C76A 106(2) . . ?
C73A C76A H76D 109.5 . . ?
C73A C76A H76E 109.5 . . ?
C73A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
C62 C63A C66A 104.3(11) . . ?
C62 C63A C65A 110.1(11) . . ?
C64A C63A C62 110.5(11) . . ?
C64A C63A C66A 112.5(12) . . ?
C64A C63A C65A 109.8(12) . . ?
C66A C63A C65A 109.5(11) . . ?
C63A C66A H66D 109.5 . . ?
C63A C66A H66E 109.5 . . ?
C63A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C42 C43A C44A 108.8(13) . . ?
C46A C43A C42 107.0(14) . . ?
C46A C43A C44A 113.7(18) . . ?
C46A C43A C45A 109.2(15) . . ?
C45A C43A C42 110.2(15) . . ?
C45A C43A C44A 107.9(17) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C37 C38A C40A 110.6(19) . . ?
C37 C38A C41A 103.4(17) . . ?
C39A C38A C37 113.2(18) . . ?
C39A C38A C40A 108(2) . . ?
C39A C38A C41A 109(2) . . ?
C40A C38A C41A 112(2) . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C41A H41D 109.5 . . ?
C38A C41A H41E 109.5 . . ?
C38A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C17 C18A C21A 107(2) . . ?
C20A C18A C17 108(3) . . ?
C20A C18A C21A 108(3) . . ?
C20A C18A C19A 115(3) . . ?
C19A C18A C17 111(3) . . ?
C19A C18A C21A 108(3) . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C47 C48A C49A 113.4(17) . . ?
C47 C48A C50A 104.0(15) . . ?
C47 C48A C51A 113.5(17) . . ?
C49A C48A C50A 110.5(19) . . ?
C49A C48A C51A 105.1(18) . . ?
C51A C48A C50A 110.4(19) . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C48A C51A H51D 109.5 . . ?
C48A C51A H51E 109.5 . . ?
C48A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C15 C97A H97C 110.5 . . ?
C15 C97A H97D 110.5 . . ?
H97C C97A H97D 108.7 . . ?
N3A C97A C15 106.3(14) . . ?
N3A C97A H97C 110.5 . . ?
N3A C97A H97D 110.5 . . ?
C97A N3A H3AA 107.4 . . ?
C97A N3A H3AB 107.4 . . ?
C97A N3A C106 119.6(17) . . ?
H3AA N3A H3AB 106.9 . . ?
C106 N3A H3AA 107.4 . . ?
C106 N3A H3AB 107.4 . . ?
N3A C106 H10E 106.5 . . ?
N3A C106 H10F 106.5 . . ?
N3A C106 C1A 123.2(17) . . ?
H10E C106 H10F 106.5 . . ?
C1A C106 H10E 106.5 . . ?
C1A C106 H10F 106.5 . . ?
C106 C1A H1AA 108.8 . . ?
C106 C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C108 C1A C106 114.0(18) . . ?
C108 C1A H1AA 108.8 . . ?
C108 C1A H1AB 108.8 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C112 120.0 . . ?
C112 C107 H107 120.0 . . ?
C107 C108 C1A 127.2(12) . . ?
C109 C108 C1A 112.6(12) . . ?
C109 C108 C107 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C107 C112 H112 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
H5A O5 H5B 104.5 . . ?
F4A C5A C4A 109.0(15) . . ?
F5A C5A F4A 95(2) . . ?
F5A C5A F6A 119.3(19) . . ?
F5A C5A C4A 110.6(15) . . ?
F6A C5A F4A 106(2) . . ?
F6A C5A C4A 114.7(15) . . ?
F1A C2A C115 109(2) . . ?
F2A C2A F1A 103(2) . . ?
F2A C2A C115 116(2) . . ?
F3A C2A F1A 103(2) . . ?
F3A C2A F2A 114.5(17) . . ?
F3A C2A C115 109(2) . . ?
O2A C4A C5A 121(2) . . ?
O2A C4A C3A 120(3) . . ?
C3A C4A C5A 119(2) . . ?
C3A C115 C2A 116(2) . . ?
O38 C115 C2A 112(3) . . ?
O38 C115 C3A 132(3) . . ?
C4A C3A C115 124(3) . . ?
C4A C3A H3AC 118.0 . . ?
C115 C3A H3AC 118.0 . . ?
C115 O38 Cu1A 132(2) . . ?
O3 Cu1A O4 90.3(7) . . ?
O3 Cu1A N1 87.1(7) . . ?
O3 Cu1A O38 141.6(13) . . ?
O4 Cu1A N1 155.9(7) . . ?
O4 Cu1A O38 84.1(8) . . ?
N1 Cu1A O38 83.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O35 C87 O34 -21.2(14) . . . . ?
Cr1 O35 C87 C88 157.0(7) . . . . ?
Cr1 O37 C92 O36 -19.6(15) . . . . ?
Cr1 O37 C92 C93 158.8(7) . . . . ?
Cr1 O7 C17 O6 22.8(14) . . . . ?
Cr1 O7 C17 C18 -164.3(9) . . . . ?
Cr1 O7 C17 C18A -141.3(17) . . . . ?
Cr1 O13 C32 O12 14.8(17) . . . . ?
Cr1 O13 C32 C33 -165.5(7) . . . . ?
Cr2 O31 C77 O30 -13.2(14) . . . . ?
Cr2 O31 C77 C78 167.5(7) . . . . ?
Cr2 O33 C82 O32 -17.9(16) . . . . ?
Cr2 O33 C82 C83 163.3(8) . . . . ?
Cr2 O34 C87 O35 -7.1(16) . . . . ?
Cr2 O34 C87 C88 174.7(7) . . . . ?
Cr2 O36 C92 O37 -12.6(14) . . . . ?
Cr2 O36 C92 C93 169.0(7) . . . . ?
Cr3 O30 C77 O31 -24.8(16) . . . . ?
Cr3 O30 C77 C78 154.6(7) . . . . ?
Cr3 O29 C72 O28 18.1(17) . . . . ?
Cr3 O29 C72 C73 -162.7(10) . . . . ?
Cr3 O29 C72 C73A -158.9(11) . . . . ?
Cr3 O27 C67 O26 27.6(13) . . . . ?
Cr3 O27 C67 C68 -154.2(8) . . . . ?
Cr3 O32 C82 O33 -14.8(15) . . . . ?
Cr3 O32 C82 C83 164.0(7) . . . . ?
Cr8 O6 C17 O7 11.1(16) . . . . ?
Cr8 O6 C17 C18 -162.3(9) . . . . ?
Cr8 O6 C17 C18A 174.7(17) . . . . ?
Cr8 O8 C22 O9 -17.0(15) . . . . ?
Cr8 O8 C22 C23 158.4(7) . . . . ?
Cr8 O10 C27 O11 -6.4(17) . . . . ?
Cr8 O10 C27 C28 176.8(7) . . . . ?
Cr8 O12 C32 O13 20.1(15) . . . . ?
Cr8 O12 C32 C33 -159.5(7) . . . . ?
Cr6 O18 C47 O19 -26.6(15) . . . . ?
Cr6 O18 C47 C48 149.5(10) . . . . ?
Cr6 O18 C47 C48A 147.3(12) . . . . ?
Cr6 O17 C42 O16 -14(2) . . . . ?
Cr6 O17 C42 C43 159.5(14) . . . . ?
Cr6 O17 C42 C43A 170.6(11) . . . . ?
Cr6 O20 C52 O21 -1(2) . . . . ?
Cr6 O20 C52 C53 173.5(8) . . . . ?
Cr6 O15 C37 O14 -28.8(17) . . . . ?
Cr6 O15 C37 C38 145.5(11) . . . . ?
Cr6 O15 C37 C38A 147.3(12) . . . . ?
Cr7 O9 C22 O8 27.3(15) . . . . ?
Cr7 O9 C22 C23 -148.1(8) . . . . ?
Cr7 O14 C37 O15 0.3(18) . . . . ?
Cr7 O14 C37 C38 -174.3(10) . . . . ?
Cr7 O14 C37 C38A -175.6(12) . . . . ?
Cr7 O11 C27 O10 18.2(18) . . . . ?
Cr7 O11 C27 C28 -165.0(7) . . . . ?
Cr7 O16 C42 O17 -11.8(18) . . . . ?
Cr7 O16 C42 C43 174.8(13) . . . . ?
Cr7 O16 C42 C43A 164.1(11) . . . . ?
Cr4 O26 C67 O27 3.8(16) . . . . ?
Cr4 O26 C67 C68 -174.5(7) . . . . ?
Cr4 O23 C57 O22 -14.9(18) . . . . ?
Cr4 O23 C57 C58 161.7(8) . . . . ?
Cr4 O28 C72 O29 16.8(16) . . . . ?
Cr4 O28 C72 C73 -162.4(10) . . . . ?
Cr4 O28 C72 C73A -166.3(11) . . . . ?
Cr4 O25 C62 O24 2.5(18) . . . . ?
Cr4 O25 C62 C63 174.6(17) . . . . ?
Cr4 O25 C62 C63A -172.5(8) . . . . ?
Cr5 O22 C57 O23 30.3(17) . . . . ?
Cr5 O22 C57 C58 -146.1(9) . . . . ?
Cr5 O19 C47 O18 2.1(18) . . . . ?
Cr5 O19 C47 C48 -173.8(10) . . . . ?
Cr5 O19 C47 C48A -171.7(11) . . . . ?
Cr5 O24 C62 O25 12.7(19) . . . . ?
Cr5 O24 C62 C63 -158(2) . . . . ?
Cr5 O24 C62 C63A -172.2(9) . . . . ?
Cr5 O21 C52 O20 -25(2) . . . . ?
Cr5 O21 C52 C53 160.3(8) . . . . ?
O37 C92 C93 C94 171.2(10) . . . . ?
O37 C92 C93 C95 51.0(14) . . . . ?
O37 C92 C93 C96 -65.3(14) . . . . ?
O7 C17 C18 C19 14.8(18) . . . . ?
O7 C17 C18 C20 -112.3(13) . . . . ?
O7 C17 C18 C21 132.1(13) . . . . ?
O7 C17 C18A C21A -179(3) . . . . ?
O7 C17 C18A C20A -63(3) . . . . ?
O7 C17 C18A C19A 64(3) . . . . ?
O13 C32 C33 C34 -14.1(14) . . . . ?
O13 C32 C33 C35 103.6(11) . . . . ?
O13 C32 C33 C36 -136.8(10) . . . . ?
O6 C17 C18 C19 -171.5(12) . . . . ?
O6 C17 C18 C20 61.4(14) . . . . ?
O6 C17 C18 C21 -54.2(17) . . . . ?
O6 C17 C18A C21A 16(3) . . . . ?
O6 C17 C18A C20A 132(2) . . . . ?
O6 C17 C18A C19A -101(3) . . . . ?
O31 C77 C78 C79 -9.6(14) . . . . ?
O31 C77 C78 C80 -130.0(10) . . . . ?
O31 C77 C78 C81 112.9(11) . . . . ?
O8 C22 C23 C24 -90.6(11) . . . . ?
O8 C22 C23 C25 149.6(10) . . . . ?
O8 C22 C23 C26 25.6(14) . . . . ?
O33 C82 C83 C84 101.3(12) . . . . ?
O33 C82 C83 C85 -142.2(10) . . . . ?
O33 C82 C83 C86 -19.1(16) . . . . ?
O30 C77 C78 C79 171.0(10) . . . . ?
O30 C77 C78 C80 50.6(12) . . . . ?
O30 C77 C78 C81 -66.5(13) . . . . ?
O26 C67 C68 C69 -174.5(9) . . . . ?
O26 C67 C68 C70 -53.4(13) . . . . ?
O26 C67 C68 C71 66.7(12) . . . . ?
O9 C22 C23 C24 85.1(11) . . . . ?
O9 C22 C23 C25 -34.7(14) . . . . ?
O9 C22 C23 C26 -158.6(10) . . . . ?
O29 C72 C73 C74 -131.7(17) . . . . ?
O29 C72 C73 C75 105.4(18) . . . . ?
O29 C72 C73 C76 -16(2) . . . . ?
O29 C72 C73A C75A 59(2) . . . . ?
O29 C72 C73A C76A -60(2) . . . . ?
O29 C72 C73A C74A -176(2) . . . . ?
O36 C92 C93 C94 -10.3(14) . . . . ?
O36 C92 C93 C95 -130.5(11) . . . . ?
O36 C92 C93 C96 113.2(12) . . . . ?
O27 C67 C68 C69 7.2(14) . . . . ?
O27 C67 C68 C70 128.3(11) . . . . ?
O27 C67 C68 C71 -111.6(11) . . . . ?
O14 C37 C38 C39 -119(2) . . . . ?
O14 C37 C38 C40 7(2) . . . . ?
O14 C37 C38 C41 123.2(19) . . . . ?
O14 C37 C38A C39A -147(2) . . . . ?
O14 C37 C38A C40A -25(3) . . . . ?
O14 C37 C38A C41A 95(3) . . . . ?
O32 C82 C83 C84 -77.6(13) . . . . ?
O32 C82 C83 C85 38.9(14) . . . . ?
O32 C82 C83 C86 162.0(11) . . . . ?
O11 C27 C28 C29 102.3(11) . . . . ?
O11 C27 C28 C30 -15.6(14) . . . . ?
O11 C27 C28 C31 -136.8(11) . . . . ?
O23 C57 C58 C59 -68.5(14) . . . . ?
O23 C57 C58 C60 54.9(17) . . . . ?
O23 C57 C58 C61 176.0(11) . . . . ?
O10 C27 C28 C29 -80.7(12) . . . . ?
O10 C27 C28 C30 161.4(10) . . . . ?
O10 C27 C28 C31 40.3(14) . . . . ?
O16 C42 C43 C44 -174(2) . . . . ?
O16 C42 C43 C45 66(2) . . . . ?
O16 C42 C43 C46 -56(2) . . . . ?
O16 C42 C43A C44A 153.9(17) . . . . ?
O16 C42 C43A C46A -82.9(18) . . . . ?
O16 C42 C43A C45A 36(2) . . . . ?
O18 C47 C48 C49 168.4(18) . . . . ?
O18 C47 C48 C50 -73.3(19) . . . . ?
O18 C47 C48 C51 46(2) . . . . ?
O18 C47 C48A C49A 137(2) . . . . ?
O18 C47 C48A C50A -103(2) . . . . ?
O18 C47 C48A C51A 17(3) . . . . ?
O12 C32 C33 C34 165.6(10) . . . . ?
O12 C32 C33 C35 -76.7(12) . . . . ?
O12 C32 C33 C36 42.9(13) . . . . ?
O28 C72 C73 C74 48(2) . . . . ?
O28 C72 C73 C75 -75(2) . . . . ?
O28 C72 C73 C76 163.2(17) . . . . ?
O28 C72 C73A C75A -118.0(18) . . . . ?
O28 C72 C73A C76A 123(2) . . . . ?
O28 C72 C73A C74A 7(3) . . . . ?
O17 C42 C43 C44 12(3) . . . . ?
O17 C42 C43 C45 -108(2) . . . . ?
O17 C42 C43 C46 130(2) . . . . ?
O17 C42 C43A C44A -30(2) . . . . ?
O17 C42 C43A C46A 93.4(17) . . . . ?
O17 C42 C43A C45A -147.9(15) . . . . ?
O25 C62 C63 C64 102(3) . . . . ?
O25 C62 C63 C65 -137(3) . . . . ?
O25 C62 C63 C66 -24(3) . . . . ?
O25 C62 C63A C64A 37.8(16) . . . . ?
O25 C62 C63A C66A -83.3(13) . . . . ?
O25 C62 C63A C65A 159.3(10) . . . . ?
O20 C52 C53 C54 -105.2(13) . . . . ?
O20 C52 C53 C55 22.3(17) . . . . ?
O20 C52 C53 C56 140.5(12) . . . . ?
O15 C37 C38 C39 67(2) . . . . ?
O15 C37 C38 C40 -168.1(19) . . . . ?
O15 C37 C38 C41 -52(2) . . . . ?
O15 C37 C38A C39A 37(3) . . . . ?
O15 C37 C38A C40A 159(2) . . . . ?
O15 C37 C38A C41A -81(3) . . . . ?
O22 C57 C58 C59 108.2(14) . . . . ?
O22 C57 C58 C60 -128.3(14) . . . . ?
O22 C57 C58 C61 -7.2(17) . . . . ?
O19 C47 C48 C49 -15(2) . . . . ?
O19 C47 C48 C50 102.9(18) . . . . ?
O19 C47 C48 C51 -138(2) . . . . ?
O19 C47 C48A C49A -49(3) . . . . ?
O19 C47 C48A C50A 71(2) . . . . ?
O19 C47 C48A C51A -169(2) . . . . ?
O24 C62 C63 C64 -85(4) . . . . ?
O24 C62 C63 C65 35(3) . . . . ?
O24 C62 C63 C66 148(3) . . . . ?
O24 C62 C63A C64A -137.6(13) . . . . ?
O24 C62 C63A C66A 101.2(13) . . . . ?
O24 C62 C63A C65A -16.1(16) . . . . ?
O21 C52 C53 C54 69.9(15) . . . . ?
O21 C52 C53 C55 -162.6(12) . . . . ?
O21 C52 C53 C56 -44.4(14) . . . . ?
C89 C88 C87 O35 -170.7(9) . . . . ?
C89 C88 C87 O34 7.7(14) . . . . ?
C90 C88 C87 O35 -50.9(13) . . . . ?
C90 C88 C87 O34 127.5(11) . . . . ?
C91 C88 C87 O35 70.5(12) . . . . ?
C91 C88 C87 O34 -111.1(11) . . . . ?
Cu1 O1 C1 C2 -152.1(14) . . . . ?
Cu1 O1 C1 C3 29(4) . . . . ?
Cu1 O3 C6 C7 178.6(9) . . . . ?
Cu1 O3 C6 C8 3(2) . . . . ?
Cu1 O4 C9 C8 3(2) . . . . ?
Cu1 O4 C9 C10 174.3(11) . . . . ?
Cu1 O2 C4 C5 151.3(14) . . . . ?
Cu1 O2 C4 C3 -11(3) . . . . ?
Cu1 N1 C14 N2 -175.6(8) . . . . ?
Cu1 N1 C16 C15 173.8(10) . . . . ?
F1 C2 C1 O1 -52(2) . . . . ?
F1 C2 C1 C3 126.6(19) . . . . ?
F2 C2 C1 O1 69(2) . . . . ?
F2 C2 C1 C3 -112(2) . . . . ?
F3 C2 C1 O1 -169.7(17) . . . . ?
F3 C2 C1 C3 9(2) . . . . ?
F4 C5 C4 O2 17(3) . . . . ?
F4 C5 C4 C3 -179.6(18) . . . . ?
F5 C5 C4 O2 124(2) . . . . ?
F5 C5 C4 C3 -73(2) . . . . ?
F6 C5 C4 O2 -109(2) . . . . ?
F6 C5 C4 C3 54(2) . . . . ?
O1 C1 C3 C4 -8(4) . . . . ?
O3 C6 C7 F7 -2.2(19) . . . . ?
O3 C6 C7 F8 -127.3(13) . . . . ?
O3 C6 C7 F9 116.8(14) . . . . ?
O3 C6 C8 C9 -13(3) . . . . ?
O4 C9 C10 F10 73.1(18) . . . . ?
O4 C9 C10 F11 170.0(16) . . . . ?
O4 C9 C10 F12 -46(3) . . . . ?
O2 C4 C3 C1 0(4) . . . . ?
N2 C15 C16 N1 0.2(18) . . . . ?
N2 C15 C97 N3 92.8(15) . . . . ?
N2 C15 C97A N3A -100(2) . . . . ?
C5 C4 C3 C1 -162.7(19) . . . . ?
C15 N2 C14 N1 2.0(16) . . . . ?
C15 C97A N3A C106 170(2) . . . . ?
C6 C8 C9 O4 10(3) . . . . ?
C6 C8 C9 C10 -160.8(17) . . . . ?
C7 C6 C8 C9 172.0(15) . . . . ?
C14 N2 C15 C16 -1.3(16) . . . . ?
C14 N2 C15 C97 158.8(12) . . . . ?
C14 N2 C15 C97A -158.1(13) . . . . ?
C14 N1 C16 C15 1.0(18) . . . . ?
C16 N1 C14 N2 -1.9(16) . . . . ?
C16 C15 C97 N3 -112.9(19) . . . . ?
C16 C15 C97A N3A 113(2) . . . . ?
C8 C6 C7 F7 173.5(14) . . . . ?
C8 C6 C7 F8 48(2) . . . . ?
C8 C6 C7 F9 -67.5(18) . . . . ?
C8 C9 C10 F10 -115.1(19) . . . . ?
C8 C9 C10 F11 -18(3) . . . . ?
C8 C9 C10 F12 126(2) . . . . ?
C2 C1 C3 C4 172.9(19) . . . . ?
C102 C103 C98 C99 0.0 . . . . ?
C102 C104 C105 N3 166.5(14) . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C103 C102 C104 C105 78.9(16) . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C101 C102 C104 C105 -105.5(14) . . . . ?
C97 C15 C16 N1 -156.0(13) . . . . ?
C97 N3 C105 C104 54(2) . . . . ?
C104 C102 C103 C98 175.4(15) . . . . ?
C104 C102 C101 C100 -175.7(14) . . . . ?
C105 N3 C97 C15 171.2(13) . . . . ?
C97A C15 C16 N1 148.3(18) . . . . ?
C97A N3A C106 C1A 57(4) . . . . ?
N3A C106 C1A C108 167(2) . . . . ?
C106 C1A C108 C107 72(2) . . . . ?
C106 C1A C108 C109 -103(2) . . . . ?
C1A C108 C109 C110 174.8(18) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C112 C107 C108 C1A -174(2) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
F1A C2A C115 C3A 90(3) . . . . ?
F1A C2A C115 O38 -86(4) . . . . ?
F2A C2A C115 C3A -153(3) . . . . ?
F2A C2A C115 O38 30(4) . . . . ?
F3A C2A C115 C3A -22(4) . . . . ?
F3A C2A C115 O38 162(3) . . . . ?
F4A C5A C4A O2A -68.3(19) . . . . ?
F4A C5A C4A C3A 112(3) . . . . ?
F5A C5A C4A O2A 34.5(19) . . . . ?
F5A C5A C4A C3A -145(3) . . . . ?
F6A C5A C4A O2A 173(2) . . . . ?
F6A C5A C4A C3A -7(3) . . . . ?
O2A C4A C3A C115 1(5) . . . . ?
C5A C4A C3A C115 -179(3) . . . . ?
C2A C115 C3A C4A 179(3) . . . . ?
C2A C115 O38 Cu1A 145(3) . . . . ?
C3A C115 O38 Cu1A -31(7) . . . . ?
O38 C115 C3A C4A -6(7) . . . . ?
Cu1A O3 C6 C7 -161.5(10) . . . . ?
Cu1A O3 C6 C8 23(2) . . . . ?
Cu1A O4 C9 C8 -17(2) . . . . ?
Cu1A O4 C9 C10 154.6(12) . . . . ?
Cu1A N1 C14 N2 165.8(9) . . . . ?
Cu1A N1 C16 C15 -164.6(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.042 -0.073 0.134 43.5 0.0 ?
2 -0.042 0.073 0.866 43.5 0.0 ?
3 -0.042 0.427 0.366 43.5 0.0 ?
4 0.042 0.573 0.634 43.5 0.0 ?
5 0.084 0.597 0.102 40.0 2.3 ?
6 0.084 0.903 0.602 40.0 1.5 ?
7 0.104 0.090 0.974 7.1 0.0 ?
8 0.104 0.410 0.474 7.1 0.0 ?
9 0.226 0.075 0.363 220.2 29.2 ?
10 0.226 0.425 0.863 220.2 31.0 ?
11 0.274 0.575 0.363 220.2 33.8 ?
12 0.274 0.925 0.863 220.2 29.2 ?
13 0.243 0.132 0.055 14.1 -0.0 ?
14 0.243 0.368 0.555 14.1 0.0 ?
15 0.247 0.006 0.085 16.4 0.0 ?
16 0.247 0.494 0.585 16.4 0.0 ?
17 0.253 -0.006 0.585 16.4 0.0 ?
18 0.253 0.506 0.085 16.4 0.0 ?
19 0.257 0.632 0.055 14.1 0.7 ?
20 0.257 0.868 0.555 14.1 -0.0 ?
21 0.416 0.097 0.102 40.0 1.7 ?
22 0.416 0.403 0.602 40.0 1.8 ?
23 0.396 0.590 0.974 7.1 0.0 ?
24 0.396 0.910 0.474 7.1 0.0 ?
25 0.458 0.073 0.634 43.5 0.0 ?
26 0.458 0.427 0.134 43.5 0.0 ?
27 0.542 0.573 0.866 43.5 0.0 ?
28 0.542 0.927 0.366 43.5 0.0 ?
29 0.584 0.597 0.398 40.0 1.5 ?
30 0.584 0.903 0.898 40.0 1.5 ?
31 0.604 0.090 0.526 7.1 0.0 ?
32 0.604 0.410 0.026 7.1 0.0 ?
33 0.726 0.075 0.137 220.2 32.9 ?
34 0.726 0.425 0.637 220.2 28.3 ?
35 0.774 0.575 0.137 220.2 31.1 ?
36 0.774 0.925 0.637 220.2 32.8 ?
37 0.743 0.132 0.445 14.1 0.3 ?
38 0.743 0.368 0.945 14.1 0.0 ?
39 0.747 0.006 0.415 16.4 0.0 ?
40 0.747 0.494 0.915 16.4 0.0 ?
41 0.753 -0.006 0.915 16.4 0.0 ?
42 0.753 0.506 0.415 16.4 0.0 ?
43 0.757 0.632 0.445 14.1 0.5 ?
44 0.757 0.868 0.945 14.1 0.3 ?
45 0.916 0.097 0.398 40.0 2.6 ?
46 0.916 0.403 0.898 40.0 1.5 ?
47 0.896 0.590 0.526 7.1 0.0 ?
48 0.896 0.910 0.026 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw411
_database_code_depnum_ccdc_archive 'CCDC 2057529'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_audit_creation_date             2021-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[Cr7NiF(O2CBu)16](pyCH2CH2NH2CH2C6H4SCH3)[Cu(O2C5HF6)2OCCH3)]'
_chemical_formula_moiety         
'C80 H143.203 Cr7 F8 Ni O32, C23 H20 Cu F12 N3 O4 S, 1.734(C3 H6 O)'
_chemical_formula_sum            'C108.20 H173.60 Cr7 Cu F20 N3 Ni O37.73 S'
_chemical_formula_weight         3018.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.38800(10)
_cell_length_b                   29.9713(2)
_cell_length_c                   24.0737(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                90
_cell_volume                     14709.92(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27268
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4000
_cell_measurement_theta_min      2.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6267
_exptl_crystal_preparation       '40 degrees C'
_exptl_crystal_recrystallization_method 'In acetone, slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.311
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  92.00   1.00    1.00    --   44.70  40.00 120.00   27
  2  ω    -45.00 134.00   1.00    1.00    --   44.70  60.00   0.00  179
  3  ω     71.00 133.00   1.00    1.00    --   44.70  20.00  30.00   62
  4  ω    -27.00   3.00   1.00    1.00    --   44.70  40.00 120.00   30
  5  ω     20.00  93.00   1.00    2.00    --  108.20  40.00 -30.00   73
  6  ω     66.00 197.00   1.00    2.00    --  108.20  40.00  30.00  131
  7  ω     81.00 198.00   1.00    2.00    --  108.20  20.00-150.00  117
  8  ω     20.00  47.00   1.00    2.00    --  108.20   0.00-180.00   27
  9  ω     73.00 100.00   1.00    2.00    --  108.20   0.00-180.00   27
 10  ω    138.00 198.00   1.00    2.00    --  108.20   0.00-180.00   60
 11  ω     26.00 170.00   1.00    2.00    --  108.20  50.00  30.00  144
 12  ω    131.00 197.00   1.00    2.00    --  108.20  40.00  90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24132
_reflns_number_total             29953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1939
_refine_ls_number_reflns         29953
_refine_ls_number_restraints     1274
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.044
_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)+(0.0842P)²+14.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
3. Restrained distances
 C1F-C1C
 2.7 with sigma of 0.02
 S1A-C1C \\sim S1-C103
 with sigma of 0.02
 C77-C76 \\sim C77A-C76A \\sim C78A-C77A \\sim C79A-C77A \\sim C79-C77 \\sim
C80A-C77A \\sim C80-C77 ~
 C78-C77
 with sigma of 0.02
 C97A-C95 \\sim C97-C95
 with sigma of 0.02
 S1A-C1F \\sim S1-C104
 with sigma of 0.02
 O32A-C76A \\sim O32-C76 \\sim O31-C76 \\sim O31A-C76A
 with sigma of 0.02
 C98-C97 \\sim C98A-C97A
 with sigma of 0.02
 Cr3-O32A \\sim Cr3-O32
 with sigma of 0.02
 C99A-C110 \\sim C99-C100
 with sigma of 0.02
 Cr1-O31 \\sim Cr1-O31A
 with sigma of 0.02
 N3A-C99A \\sim N3-C99
 with sigma of 0.02
 N3A-C98A \\sim N3-C98
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C36-C39 \\sim C36-C39A
 with sigma of 0.04
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C36-C37 \\sim C36-C37A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C36-C38 \\sim C36-C38A
 with sigma of 0.04
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.02
 C61-C64 \\sim C61-C64A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.04
 C64-C65 \\sim C64A-C65A
 with sigma of 0.04
 C62-C65 \\sim C62A-C65A
 with sigma of 0.02
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C61-C65 \\sim C61-C65A
 with sigma of 0.04
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C42-C45 \\sim C42A-C45A
 with sigma of 0.02
 C41-C45 \\sim C41-C45A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C41-C44 \\sim C41-C44A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 F12-F14 \\sim F12A-F14A
 with sigma of 0.04
 F12-F13 \\sim F12A-F13A
 with sigma of 0.04
 F13-C85 \\sim F13A-C85A
 with sigma of 0.02
 C84-C85 \\sim C84-C85A
 with sigma of 0.02
 F14-C85 \\sim F14A-C85A
 with sigma of 0.02
 F12-C84 \\sim F12A-C84
 with sigma of 0.04
 F14-C84 \\sim F14A-C84
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-C84 \\sim F13A-C84
 with sigma of 0.04
 F12-C85 \\sim F12A-C85A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C79A \\sim C78A \\sim C78 \\sim C79 \\sim C80 \\sim C80A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
S1 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
O32A \\sim O32 \\sim O31 \\sim O31A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C109 \\sim C107 \\sim C108 \\sim O38: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
C78 \\sim C77 \\sim C79 \\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C80
\\sim C76A \\sim C76 \\sim O32A \\sim O32 \\sim O31A \\sim O31: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C1F \\sim C104: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C39A \\sim C37A \\sim C40A \\sim C38A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C49A \\sim C50A \\sim C48A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C110 \\sim C100: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C97A \\sim C97: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C63A \\sim C64 \\sim C65A \\sim C63 \\sim C64A \\sim C65 \\sim C62 \\sim C62A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C43 \\sim C43A \\sim C45A \\sim C44 \\sim C44A \\sim C42A \\sim C42 \\sim C45:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F12 \\sim F13 \\sim F14 \\sim C85 \\sim C85A \\sim F14A \\sim F12A \\sim F13A:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C1F) = Uanis(C104)
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
5. Rigid body (RIGU) restrains
 C78, C77, C80, C77A, C78A, C80A, C79, C79A, C76A, C76, O32, O32A, O31, O31A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C96, C94, N2, C95, C97, C98A, C98, N3A, N3, C99A, C99, C100, C101, C102,
 C103, C1B, C1C, C1D, C1E, C106, C105, S1, S1A, C104, C1F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C38, C39, C40, C39A, C37A, C40A, C38A, C36, O16, O15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C48, C49, C50, C49A, C50A, C48A, O19, C46, O20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C65A, C64, C63A, C65, C64A, C62A, C62, C61, O25, O26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(N3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C1C)=Sof(C1B)=Sof(H1B)=
 Sof(C1A)=Sof(H1A)=Sof(C110)=Sof(C1E)=Sof(H1E)=Sof(C1D)=Sof(H1D)=Sof(S1A)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=
 Sof(O32A)=Sof(O31A)=1-FVAR(1)
 Sof(O32)=Sof(O31)=Sof(C76)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C77)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(S1)=Sof(N3)=Sof(H3D)=Sof(H3E)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C103)=Sof(C102)=Sof(H102)=
 Sof(C101)=Sof(H101)=Sof(C100)=Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=
 Sof(C104)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O38)=Sof(C107)=Sof(C108)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C109)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(1)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C37A)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(3)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Sof(C62A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C63A)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(4)
 Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C42A)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(5)
 Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5)
 Sof(C85A)=Sof(F14A)=Sof(F12A)=Sof(F13A)=1-FVAR(6)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(C85)=FVAR(6)
 Fixed Sof: Cr2(0.875) Cr4(0.875) Cr3(0.875) Cr1(0.875) Cr5(0.875) Cr8(0.875)
 Cr6(0.875) Cr7(0.875) Ni2(0.125) Ni4(0.125) Ni3(0.125) Ni1(0.125) Ni5(0.125)
 Ni8(0.125) Ni6(0.125) Ni7(0.125)
7.a Secondary CH2 refined with riding coordinates:
 N3(H3D,H3E), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C97A(H97C,H97D),
 C98A(H98C,H98D), N3A(H3AA,H3AB), C99A(H99C,H99D)
7.b Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C58(H58A,H58B,H58C), C53(H53A,H53B,H53C), C8(H8A,H8B,
 H8C), C59(H59A,H59B,H59C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C9(H9A,
 H9B,H9C), C55(H55A,H55B,H55C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C78(H78A,
 H78B,H78C), C23(H23A,H23B,H23C), C69(H69A,H69B,H69C), C19(H19A,H19B,H19C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C79(H79A,H79B,H79C), C73(H73A,H73B,
 H73C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C70(H70A,H70B,H70C), C5(H5A,H5B,
 H5C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C74(H74A,
 H74B,H74C), C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C75(H75A,H75B,H75C),
 C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C48(H48A,
 H48B,H48C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C49(H49A,H49B,H49C), C65(H65A,H65B,H65C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C40(H40A,H40B,H40C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C104(H10D,H10E,H10F), C108(H10G,H10H,H10I),
 C109(H10J,H10K,H10L), C1F(H1FA,H1FB,H1FC), C78A(H78D,H78E,H78F), C79A(H79D,
 H79E,H79F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C38A(H38D,H38E,H38F),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C48A(H48D,H48E,H48F), C65A(H65D,
 H65E,H65F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C45A(H45D,H45E,H45F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
7.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C96(H96), C94(H94), C88(H88), C83(H83), C102(H102), C101(H101),
 C106(H106), C105(H105), C1B(H1B), C1A(H1A), C1E(H1E), C1D(H1D)
7.d Fitted hexagon refined as free rotating group:
 C103(C102,C101,C100,C106,C105), C1C(C1B,C1A,C110,C1E,C1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cr2 Cr 0.26547(2) 0.87645(2) 0.50344(2) 0.02910(11) Uani 0.875 1 d . . P A 1
Cr4 Cr 0.28072(3) 0.61834(2) 0.34294(2) 0.03429(12) Uani 0.875 1 d . . P A 1
Cr3 Cr 0.05081(2) 0.74626(2) 0.41647(2) 0.03169(11) Uani 0.875 1 d . . P A 1
Cr1 Cr 0.10988(3) 0.84573(2) 0.46630(2) 0.03431(12) Uani 0.875 1 d . . P A 1
Cr5 Cr 0.12397(3) 0.65399(2) 0.36191(2) 0.03586(12) Uani 0.875 1 d . . P A 1
Cr8 Cr 0.42155(3) 0.84056(2) 0.48588(2) 0.03718(13) Uani 0.875 1 d . . P A 1
Cr6 Cr 0.42872(3) 0.66984(2) 0.34170(2) 0.03578(12) Uani 0.875 1 d . . P A 1
Cr7 Cr 0.49267(3) 0.75602(2) 0.41537(2) 0.04180(13) Uani 0.875 1 d . . P A 1
Ni2 Ni 0.26547(2) 0.87645(2) 0.50344(2) 0.02910(11) Uani 0.125 1 d . . P A 2
Ni4 Ni 0.28072(3) 0.61834(2) 0.34294(2) 0.03429(12) Uani 0.125 1 d . . P A 2
Ni3 Ni 0.05081(2) 0.74626(2) 0.41647(2) 0.03169(11) Uani 0.125 1 d . . P A 2
Ni1 Ni 0.10988(3) 0.84573(2) 0.46630(2) 0.03431(12) Uani 0.125 1 d . . P A 2
Ni5 Ni 0.12397(3) 0.65399(2) 0.36191(2) 0.03586(12) Uani 0.125 1 d . . P A 2
Ni8 Ni 0.42155(3) 0.84056(2) 0.48588(2) 0.03718(13) Uani 0.125 1 d . . P A 2
Ni6 Ni 0.42872(3) 0.66984(2) 0.34170(2) 0.03578(12) Uani 0.125 1 d . . P A 2
Ni7 Ni 0.49267(3) 0.75602(2) 0.41537(2) 0.04180(13) Uani 0.125 1 d . . P A 2
F3 F 0.32812(8) 0.82967(6) 0.49077(7) 0.0329(4) Uani 1 1 d . . . . .
F1 F 0.11474(8) 0.78243(6) 0.45644(7) 0.0325(4) Uani 1 1 d . . . . .
F8 F 0.12272(8) 0.71963(6) 0.37821(7) 0.0340(4) Uani 1 1 d . . . . .
F2 F 0.20427(8) 0.84681(6) 0.45335(7) 0.0333(4) Uani 1 1 d . . . . .
F7 F 0.21711(9) 0.65300(6) 0.38598(7) 0.0340(4) Uani 1 1 d . . . . .
F4 F 0.42359(9) 0.79937(6) 0.42501(7) 0.0354(4) Uani 1 1 d . . . . .
F5 F 0.42704(9) 0.71140(6) 0.40318(7) 0.0363(4) Uani 1 1 d . . . . .
F6 F 0.33526(9) 0.67279(6) 0.33896(7) 0.0384(4) Uani 1 1 d . . . . .
O22 O 0.30111(11) 0.91015(7) 0.44081(9) 0.0371(5) Uani 1 1 d . . . . .
O25 O 0.23023(11) 0.84258(9) 0.56580(9) 0.0434(5) Uani 1 1 d . . . . .
O9 O 0.34657(12) 0.58287(8) 0.30054(10) 0.0420(5) Uani 1 1 d . . . . .
O26 O 0.12311(11) 0.83820(7) 0.54632(9) 0.0370(5) Uani 1 1 d . . . . .
O32 O 0.0423(7) 0.7934(3) 0.3580(5) 0.0395(6) Uani 0.734(2) 1 d D U P A 1
O30 O -0.01968(11) 0.77501(8) 0.45859(11) 0.0442(5) Uani 1 1 d . . . . .
O24 O 0.32240(11) 0.90734(9) 0.55592(10) 0.0462(6) Uani 1 1 d . . . . .
O27 O 0.20458(11) 0.92501(8) 0.51503(10) 0.0395(5) Uani 1 1 d . . . . .
O12 O 0.42982(12) 0.62000(8) 0.39442(10) 0.0416(5) Uani 1 1 d . . . . .
O4 O -0.01611(11) 0.71236(8) 0.37743(12) 0.0475(6) Uani 1 1 d . . . . .
O6 O 0.24174(12) 0.63197(9) 0.27013(9) 0.0441(5) Uani 1 1 d . . . . .
O10 O 0.42954(13) 0.62867(8) 0.27921(10) 0.0459(6) Uani 1 1 d . . . . .
O13 O 0.43418(13) 0.72044(8) 0.28978(10) 0.0452(6) Uani 1 1 d . . . . .
O28 O 0.10797(11) 0.91074(8) 0.47431(11) 0.0462(6) Uani 1 1 d . . . . .
O2 O 0.05480(13) 0.70172(8) 0.47536(10) 0.0456(6) Uani 1 1 d . . . . .
O11 O 0.32599(12) 0.60215(8) 0.41454(10) 0.0427(5) Uani 1 1 d . . . . .
O1 O 0.09664(12) 0.63968(8) 0.43990(11) 0.0460(6) Uani 1 1 d . . . . .
O29 O 0.01585(11) 0.84347(7) 0.48070(12) 0.0455(6) Uani 1 1 d . . . . .
O8 O 0.22810(13) 0.56422(8) 0.35185(11) 0.0470(6) Uani 1 1 d . . . . .
O15 O 0.52478(12) 0.66562(8) 0.34345(12) 0.0484(6) Uani 1 1 d . . . . .
O18 O 0.43414(14) 0.79174(10) 0.53853(10) 0.0529(7) Uani 1 1 d . . . . .
O5 O 0.14784(13) 0.66823(9) 0.28389(10) 0.0496(6) Uani 1 1 d . . . . .
O7 O 0.12490(13) 0.58907(8) 0.34753(12) 0.0526(6) Uani 1 1 d . . . . .
O31 O 0.0891(2) 0.85637(15) 0.38943(19) 0.0398(7) Uani 0.734(2) 1 d D U P A 1
O21 O 0.40667(13) 0.89064(8) 0.43555(13) 0.0548(7) Uani 1 1 d . . . . .
O17 O 0.49267(15) 0.74143(9) 0.49418(10) 0.0539(7) Uani 1 1 d . . . . .
O23 O 0.42259(13) 0.87999(10) 0.55039(14) 0.0626(8) Uani 1 1 d . . . . .
O14 O 0.49381(15) 0.77025(10) 0.33674(11) 0.0586(7) Uani 1 1 d . . . . .
O20 O 0.51504(12) 0.85228(9) 0.48085(14) 0.0577(7) Uani 1 1 d . . . . .
O16 O 0.56295(13) 0.71286(11) 0.40748(13) 0.0656(8) Uani 1 1 d . . . . .
O3 O 0.03141(13) 0.65445(9) 0.33739(13) 0.0591(8) Uani 1 1 d . . . . .
O19 O 0.55970(13) 0.80181(11) 0.42652(14) 0.0653(8) Uani 1 1 d . . . . .
C61 C 0.17196(16) 0.83501(11) 0.57885(14) 0.0372(6) Uani 1 1 d D . . . .
C56 C 0.38090(15) 0.90469(10) 0.57129(13) 0.0340(6) Uani 1 1 d . . . . .
C66 C 0.14953(15) 0.93668(10) 0.49552(13) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.06545(15) 0.66036(10) 0.47588(13) 0.0341(6) Uani 1 1 d . . . . .
C11 C 0.19020(17) 0.65077(10) 0.25350(13) 0.0368(7) Uani 1 1 d . . . . .
C51 C 0.35795(16) 0.91472(10) 0.42192(13) 0.0350(6) Uani 1 1 d . . . . .
C71 C -0.02640(16) 0.81273(10) 0.47964(14) 0.0368(7) Uani 1 1 d . . . . .
C26 C 0.38670(17) 0.59732(11) 0.41941(13) 0.0383(7) Uani 1 1 d . . . . .
C6 C -0.01641(16) 0.67806(11) 0.34720(14) 0.0376(7) Uani 1 1 d . . . . .
C41 C 0.46283(17) 0.75570(11) 0.53603(14) 0.0394(7) Uani 1 1 d D . . . .
C21 C 0.39559(18) 0.59384(11) 0.27258(14) 0.0407(7) Uani 1 1 d . . . . .
C46 C 0.56154(17) 0.83679(11) 0.45351(14) 0.0397(6) Uani 1 1 d . . . . .
C16 C 0.16642(18) 0.55876(11) 0.35206(15) 0.0428(8) Uani 1 1 d . . . . .
C31 C 0.4661(2) 0.75584(12) 0.29320(15) 0.0460(8) Uani 1 1 d . . . . .
C67 C 0.13122(17) 0.98525(11) 0.50077(16) 0.0452(8) Uani 1 1 d . . . . .
C76 C 0.0518(3) 0.83507(17) 0.3567(2) 0.0400(6) Uani 0.734(2) 1 d D U P A 1
C36 C 0.56908(18) 0.68043(13) 0.37499(17) 0.0499(8) Uani 1 1 d D . . . .
C2 C 0.03536(18) 0.63445(12) 0.52428(15) 0.0450(8) Uani 1 1 d . . . . .
C52 C 0.37035(19) 0.95452(11) 0.38427(15) 0.0449(8) Uani 1 1 d . . . . .
C47 C 0.62583(18) 0.86286(15) 0.45372(17) 0.0532(9) Uani 1 1 d D U . . .
C57 C 0.40213(18) 0.93387(12) 0.62012(15) 0.0437(8) Uani 1 1 d . . . . .
C12 C 0.1784(2) 0.65120(13) 0.19076(15) 0.0495(9) Uani 1 1 d . . . . .
C7 C -0.08165(18) 0.66516(14) 0.32014(18) 0.0517(9) Uani 1 1 d . . . . .
C27 C 0.4123(2) 0.55905(12) 0.45501(15) 0.0469(8) Uani 1 1 d . . . . .
C22 C 0.4183(2) 0.56239(12) 0.22622(15) 0.0512(9) Uani 1 1 d . . . . .
C72 C -0.09194(18) 0.82142(14) 0.5094(2) 0.0553(10) Uani 1 1 d . . . . .
C17 C 0.1417(2) 0.51069(12) 0.35706(18) 0.0569(10) Uani 1 1 d . . . . .
C68 C 0.1926(2) 1.01434(13) 0.5047(2) 0.0622(11) Uani 1 1 d . . . . .
H68A H 0.179946 1.045083 0.508019 0.093 Uiso 1 1 calc R U . . .
H68B H 0.217952 1.005774 0.536719 0.093 Uiso 1 1 calc R U . . .
H68C H 0.218362 1.010469 0.471865 0.093 Uiso 1 1 calc R U . . .
C58 C 0.3526(2) 0.92802(16) 0.66697(16) 0.0595(11) Uani 1 1 d . . . . .
H58A H 0.309680 0.936314 0.653878 0.089 Uiso 1 1 calc R U . . .
H58B H 0.352139 0.897405 0.678668 0.089 Uiso 1 1 calc R U . . .
H58C H 0.364800 0.946685 0.697763 0.089 Uiso 1 1 calc R U . . .
C53 C 0.3072(2) 0.96898(13) 0.35485(17) 0.0594(11) Uani 1 1 d . . . . .
H53A H 0.274101 0.975151 0.381967 0.089 Uiso 1 1 calc R U . . .
H53B H 0.315375 0.995373 0.333397 0.089 Uiso 1 1 calc R U . . .
H53C H 0.292336 0.945512 0.330699 0.089 Uiso 1 1 calc R U . . .
C32 C 0.4722(3) 0.78558(15) 0.24228(18) 0.0646(12) Uani 1 1 d . . . . .
C8 C -0.0824(2) 0.61490(15) 0.3094(2) 0.0640(12) Uani 1 1 d . . . . .
H8A H -0.046400 0.607099 0.285827 0.096 Uiso 1 1 calc R U . . .
H8B H -0.078401 0.599251 0.344021 0.096 Uiso 1 1 calc R U . . .
H8C H -0.122948 0.606790 0.291492 0.096 Uiso 1 1 calc R U . . .
C59 C 0.4703(2) 0.92079(15) 0.6405(2) 0.0616(11) Uani 1 1 d . . . . .
H59A H 0.469690 0.890468 0.653365 0.092 Uiso 1 1 calc R U . . .
H59B H 0.500947 0.923570 0.610654 0.092 Uiso 1 1 calc R U . . .
H59C H 0.483303 0.940096 0.670490 0.092 Uiso 1 1 calc R U . . .
C54 C 0.3918(3) 0.99213(13) 0.4238(2) 0.0645(12) Uani 1 1 d . . . . .
H54A H 0.357229 0.998173 0.449609 0.097 Uiso 1 1 calc R U . . .
H54B H 0.430507 0.983166 0.443732 0.097 Uiso 1 1 calc R U . . .
H54C H 0.400892 1.018560 0.402677 0.097 Uiso 1 1 calc R U . . .
C60 C 0.4017(2) 0.98199(13) 0.59948(19) 0.0639(12) Uani 1 1 d . . . . .
H60A H 0.358429 0.989673 0.586777 0.096 Uiso 1 1 calc R U . . .
H60B H 0.414421 1.001549 0.629250 0.096 Uiso 1 1 calc R U . . .
H60C H 0.432065 0.985023 0.569414 0.096 Uiso 1 1 calc R U . . .
C9 C -0.0832(3) 0.68951(17) 0.2637(2) 0.0781(15) Uani 1 1 d . . . . .
H9A H -0.046607 0.680017 0.241777 0.117 Uiso 1 1 calc R U . . .
H9B H -0.123318 0.682557 0.244472 0.117 Uiso 1 1 calc R U . . .
H9C H -0.080571 0.721130 0.269724 0.117 Uiso 1 1 calc R U . . .
C55 C 0.4239(3) 0.94443(16) 0.3432(2) 0.0797(16) Uani 1 1 d . . . . .
H55A H 0.430882 0.969975 0.319940 0.120 Uiso 1 1 calc R U . . .
H55B H 0.463740 0.937483 0.362929 0.120 Uiso 1 1 calc R U . . .
H55C H 0.411232 0.919410 0.320675 0.120 Uiso 1 1 calc R U . . .
C62 C 0.1579(5) 0.8168(3) 0.6361(3) 0.0615(18) Uani 0.728(8) 1 d D U P B 1
C3 C 0.0568(3) 0.58587(15) 0.5245(2) 0.0748(14) Uani 1 1 d . . . . .
H3A H 0.103521 0.584272 0.529524 0.112 Uiso 1 1 calc R U . . .
H3B H 0.035658 0.570446 0.554412 0.112 Uiso 1 1 calc R U . . .
H3C H 0.044820 0.572215 0.489852 0.112 Uiso 1 1 calc R U . . .
C37 C 0.6368(4) 0.6603(3) 0.3644(4) 0.0548(19) Uani 0.538(8) 1 d D U P C 1
C18 C 0.1543(3) 0.48802(15) 0.3024(2) 0.0748(14) Uani 1 1 d . . . . .
H18A H 0.131059 0.503407 0.273386 0.112 Uiso 1 1 calc R U . . .
H18B H 0.200460 0.488508 0.294859 0.112 Uiso 1 1 calc R U . . .
H18C H 0.139435 0.457663 0.304213 0.112 Uiso 1 1 calc R U . . .
C78 C -0.0063(3) 0.83549(18) 0.2646(2) 0.0481(9) Uani 0.734(2) 1 d D U P A 1
H78A H -0.029275 0.809126 0.276035 0.072 Uiso 0.734(2) 1 calc R U P A 1
H78B H -0.034089 0.852856 0.240509 0.072 Uiso 0.734(2) 1 calc R U P A 1
H78C H 0.032681 0.827125 0.245042 0.072 Uiso 0.734(2) 1 calc R U P A 1
C23 C 0.4223(3) 0.58877(16) 0.17284(17) 0.0765(15) Uani 1 1 d . . . . .
H23A H 0.451919 0.613377 0.177840 0.115 Uiso 1 1 calc R U . . .
H23B H 0.437994 0.569831 0.143657 0.115 Uiso 1 1 calc R U . . .
H23C H 0.379565 0.599868 0.163122 0.115 Uiso 1 1 calc R U . . .
C77 C 0.0121(2) 0.86279(15) 0.31502(19) 0.0434(6) Uani 0.734(2) 1 d D U P A 1
C69 C 0.0932(3) 0.98917(17) 0.5546(3) 0.0878(18) Uani 1 1 d . . . . .
H69A H 0.080263 1.019642 0.560078 0.132 Uiso 1 1 calc R U . . .
H69B H 0.054922 0.970602 0.552670 0.132 Uiso 1 1 calc R U . . .
H69C H 0.120517 0.979762 0.585103 0.132 Uiso 1 1 calc R U . . .
C19 C 0.1764(4) 0.48869(17) 0.4052(2) 0.099(2) Uani 1 1 d . . . . .
H19A H 0.166648 0.504510 0.438820 0.149 Uiso 1 1 calc R U . . .
H19B H 0.161862 0.458351 0.408430 0.149 Uiso 1 1 calc R U . . .
H19C H 0.222888 0.489195 0.399076 0.149 Uiso 1 1 calc R U . . .
C33 C 0.4542(3) 0.7603(2) 0.19037(19) 0.0817(16) Uani 1 1 d . . . . .
H33A H 0.458392 0.779542 0.158732 0.123 Uiso 1 1 calc R U . . .
H33B H 0.483091 0.735182 0.186331 0.123 Uiso 1 1 calc R U . . .
H33C H 0.409799 0.749953 0.192915 0.123 Uiso 1 1 calc R U . . .
C34 C 0.5433(3) 0.80267(19) 0.2390(2) 0.0852(17) Uani 1 1 d . . . . .
H34A H 0.554050 0.818730 0.272314 0.128 Uiso 1 1 calc R U . . .
H34B H 0.572560 0.777823 0.235001 0.128 Uiso 1 1 calc R U . . .
H34C H 0.547487 0.822137 0.207528 0.128 Uiso 1 1 calc R U . . .
C79 C 0.0490(3) 0.90546(16) 0.2998(2) 0.0467(9) Uani 0.734(2) 1 d D U P A 1
H79A H 0.059659 0.921710 0.333011 0.070 Uiso 0.734(2) 1 calc R U P A 1
H79B H 0.088575 0.897864 0.280666 0.070 Uiso 0.734(2) 1 calc R U P A 1
H79C H 0.021805 0.923595 0.276133 0.070 Uiso 0.734(2) 1 calc R U P A 1
C73 C -0.1448(2) 0.79106(19) 0.4887(3) 0.0846(17) Uani 1 1 d . . . . .
H73A H -0.128707 0.760984 0.487682 0.127 Uiso 1 1 calc R U . . .
H73B H -0.181817 0.792677 0.513044 0.127 Uiso 1 1 calc R U . . .
H73C H -0.158008 0.800021 0.451957 0.127 Uiso 1 1 calc R U . . .
C4 C 0.0572(3) 0.65579(17) 0.57877(18) 0.0767(15) Uani 1 1 d . . . . .
H4A H 0.103943 0.653289 0.582603 0.115 Uiso 1 1 calc R U . . .
H4B H 0.044939 0.686721 0.578868 0.115 Uiso 1 1 calc R U . . .
H4C H 0.036429 0.640821 0.609196 0.115 Uiso 1 1 calc R U . . .
C24 C 0.3720(3) 0.52303(16) 0.2206(2) 0.0861(18) Uani 1 1 d . . . . .
H24A H 0.370595 0.507039 0.255078 0.129 Uiso 1 1 calc R U . . .
H24B H 0.328851 0.533580 0.211231 0.129 Uiso 1 1 calc R U . . .
H24C H 0.387280 0.503543 0.191766 0.129 Uiso 1 1 calc R U . . .
C70 C 0.0897(3) 0.99904(15) 0.4510(3) 0.102(2) Uani 1 1 d . . . . .
H70A H 0.078099 1.029950 0.454387 0.154 Uiso 1 1 calc R U . . .
H70B H 0.114288 0.994651 0.417605 0.154 Uiso 1 1 calc R U . . .
H70C H 0.050629 0.981231 0.449676 0.154 Uiso 1 1 calc R U . . .
C42 C 0.4646(3) 0.7219(2) 0.5839(3) 0.0585(17) Uani 0.760(9) 1 d D U P D 1
C5 C -0.0383(2) 0.6376(2) 0.5165(3) 0.093(2) Uani 1 1 d . . . . .
H5A H -0.051242 0.668424 0.516358 0.140 Uiso 1 1 calc R U . . .
H5B H -0.050552 0.624126 0.481741 0.140 Uiso 1 1 calc R U . . .
H5C H -0.059714 0.622358 0.546301 0.140 Uiso 1 1 calc R U . . .
C20 C 0.0683(3) 0.51006(19) 0.3690(3) 0.105(2) Uani 1 1 d . . . . .
H20A H 0.060294 0.524530 0.403868 0.158 Uiso 1 1 calc R U . . .
H20B H 0.045218 0.525508 0.339926 0.158 Uiso 1 1 calc R U . . .
H20C H 0.053329 0.479732 0.370728 0.158 Uiso 1 1 calc R U . . .
C10 C -0.1377(2) 0.6783(3) 0.3570(3) 0.111(3) Uani 1 1 d . . . . .
H10A H -0.178403 0.670070 0.339582 0.166 Uiso 1 1 calc R U . . .
H10B H -0.133497 0.663328 0.392062 0.166 Uiso 1 1 calc R U . . .
H10C H -0.136822 0.710015 0.362814 0.166 Uiso 1 1 calc R U . . .
C25 C 0.4873(3) 0.5467(2) 0.2419(2) 0.0938(19) Uani 1 1 d . . . . .
H25A H 0.485603 0.529834 0.275820 0.141 Uiso 1 1 calc R U . . .
H25B H 0.504293 0.528220 0.212806 0.141 Uiso 1 1 calc R U . . .
H25C H 0.515340 0.572098 0.247068 0.141 Uiso 1 1 calc R U . . .
C74 C -0.1081(3) 0.86844(17) 0.5135(4) 0.116(3) Uani 1 1 d . . . . .
H74A H -0.070724 0.884614 0.527202 0.175 Uiso 1 1 calc R U . . .
H74B H -0.120298 0.879572 0.477501 0.175 Uiso 1 1 calc R U . . .
H74C H -0.144107 0.872228 0.538588 0.175 Uiso 1 1 calc R U . . .
C13 C 0.1194(3) 0.6782(2) 0.1752(2) 0.100(2) Uani 1 1 d . . . . .
H13A H 0.081507 0.666148 0.193220 0.149 Uiso 1 1 calc R U . . .
H13B H 0.125832 0.708540 0.186716 0.149 Uiso 1 1 calc R U . . .
H13C H 0.113110 0.677159 0.135663 0.149 Uiso 1 1 calc R U . . .
C80 C -0.0506(3) 0.87533(19) 0.3470(2) 0.0562(10) Uani 0.734(2) 1 d D U P A 1
H80A H -0.039058 0.892698 0.379087 0.084 Uiso 0.734(2) 1 calc R U P A 1
H80B H -0.079123 0.892453 0.323248 0.084 Uiso 0.734(2) 1 calc R U P A 1
H80C H -0.072765 0.848640 0.358449 0.084 Uiso 0.734(2) 1 calc R U P A 1
C75 C -0.0805(3) 0.8043(2) 0.5708(2) 0.0916(18) Uani 1 1 d . . . . .
H75A H -0.069603 0.773099 0.570149 0.137 Uiso 1 1 calc R U . . .
H75B H -0.045215 0.820698 0.587693 0.137 Uiso 1 1 calc R U . . .
H75C H -0.119797 0.808536 0.591897 0.137 Uiso 1 1 calc R U . . .
C35 C 0.4260(4) 0.8252(2) 0.2512(3) 0.109(3) Uani 1 1 d . . . . .
H35A H 0.438552 0.840754 0.284541 0.163 Uiso 1 1 calc R U . . .
H35B H 0.428771 0.845164 0.220121 0.163 Uiso 1 1 calc R U . . .
H35C H 0.381814 0.814612 0.254637 0.163 Uiso 1 1 calc R U . . .
C14 C 0.2381(3) 0.6699(3) 0.1626(2) 0.108(2) Uani 1 1 d . . . . .
H14A H 0.275930 0.652539 0.172657 0.162 Uiso 1 1 calc R U . . .
H14B H 0.231900 0.668914 0.123032 0.162 Uiso 1 1 calc R U . . .
H14C H 0.244622 0.700295 0.174086 0.162 Uiso 1 1 calc R U . . .
C28 C 0.4805(4) 0.5675(2) 0.4751(4) 0.152(4) Uani 1 1 d . . . . .
H28A H 0.508168 0.574010 0.444092 0.229 Uiso 1 1 calc R U . . .
H28B H 0.480553 0.592431 0.500196 0.229 Uiso 1 1 calc R U . . .
H28C H 0.496688 0.541531 0.494128 0.229 Uiso 1 1 calc R U . . .
C63 C 0.1062(4) 0.8455(3) 0.6618(3) 0.072(2) Uani 0.728(8) 1 d D U P B 1
H63A H 0.096438 0.834568 0.698322 0.108 Uiso 0.728(8) 1 calc R U P B 1
H63B H 0.121779 0.875684 0.664430 0.108 Uiso 0.728(8) 1 calc R U P B 1
H63C H 0.067187 0.844715 0.639249 0.108 Uiso 0.728(8) 1 calc R U P B 1
C64 C 0.2214(3) 0.8153(4) 0.6710(3) 0.086(3) Uani 0.728(8) 1 d D U P B 1
H64A H 0.252992 0.796641 0.652908 0.129 Uiso 0.728(8) 1 calc R U P B 1
H64B H 0.238842 0.844959 0.674687 0.129 Uiso 0.728(8) 1 calc R U P B 1
H64C H 0.212063 0.803502 0.707107 0.129 Uiso 0.728(8) 1 calc R U P B 1
C29 C 0.3688(4) 0.5490(3) 0.5016(3) 0.155(4) Uani 1 1 d . . . . .
H29A H 0.325225 0.543667 0.487770 0.233 Uiso 1 1 calc R U . . .
H29B H 0.384439 0.522931 0.520701 0.233 Uiso 1 1 calc R U . . .
H29C H 0.368304 0.573831 0.526769 0.233 Uiso 1 1 calc R U . . .
C15 C 0.1692(5) 0.6027(2) 0.1735(2) 0.143(4) Uani 1 1 d . . . . .
H15A H 0.207500 0.585890 0.183721 0.214 Uiso 1 1 calc R U . . .
H15B H 0.131584 0.590598 0.191765 0.214 Uiso 1 1 calc R U . . .
H15C H 0.162851 0.601176 0.133949 0.214 Uiso 1 1 calc R U . . .
C48 C 0.6214(4) 0.9033(3) 0.4953(3) 0.076(2) Uani 0.698(8) 1 d D U P E 1
H48A H 0.585756 0.922395 0.484448 0.114 Uiso 0.698(8) 1 calc R U P E 1
H48B H 0.614108 0.892286 0.532158 0.114 Uiso 0.698(8) 1 calc R U P E 1
H48C H 0.661715 0.919847 0.494548 0.114 Uiso 0.698(8) 1 calc R U P E 1
C30 C 0.4139(4) 0.51968(17) 0.4158(3) 0.123(3) Uani 1 1 d . . . . .
H30A H 0.442333 0.526219 0.385327 0.184 Uiso 1 1 calc R U . . .
H30B H 0.429811 0.493861 0.435298 0.184 Uiso 1 1 calc R U . . .
H30C H 0.370383 0.513930 0.402002 0.184 Uiso 1 1 calc R U . . .
C43 C 0.5337(4) 0.7102(3) 0.5978(3) 0.089(3) Uani 0.760(9) 1 d D U P D 1
H43A H 0.554604 0.697927 0.565609 0.134 Uiso 0.760(9) 1 calc R U P D 1
H43B H 0.556817 0.736493 0.609575 0.134 Uiso 0.760(9) 1 calc R U P D 1
H43C H 0.534418 0.688538 0.627218 0.134 Uiso 0.760(9) 1 calc R U P D 1
C44 C 0.4301(4) 0.6794(2) 0.5619(4) 0.083(2) Uani 0.760(9) 1 d D U P D 1
H44A H 0.385299 0.686199 0.552643 0.124 Uiso 0.760(9) 1 calc R U P D 1
H44B H 0.452227 0.668882 0.529341 0.124 Uiso 0.760(9) 1 calc R U P D 1
H44C H 0.431260 0.656646 0.589978 0.124 Uiso 0.760(9) 1 calc R U P D 1
C49 C 0.6319(4) 0.8841(3) 0.3971(3) 0.088(3) Uani 0.698(8) 1 d D U P E 1
H49A H 0.594479 0.902668 0.389998 0.132 Uiso 0.698(8) 1 calc R U P E 1
H49B H 0.671094 0.901819 0.395932 0.132 Uiso 0.698(8) 1 calc R U P E 1
H49C H 0.634150 0.861152 0.369267 0.132 Uiso 0.698(8) 1 calc R U P E 1
C65 C 0.1282(4) 0.7689(2) 0.6269(4) 0.090(2) Uani 0.728(8) 1 d D U P B 1
H65A H 0.160541 0.749900 0.610387 0.135 Uiso 0.728(8) 1 calc R U P B 1
H65B H 0.115176 0.756674 0.661994 0.135 Uiso 0.728(8) 1 calc R U P B 1
H65C H 0.090619 0.770875 0.602713 0.135 Uiso 0.728(8) 1 calc R U P B 1
C38 C 0.6326(5) 0.6169(3) 0.3314(4) 0.067(2) Uani 0.538(8) 1 d D U P C 1
H38A H 0.613301 0.622712 0.295623 0.101 Uiso 0.538(8) 1 calc R U P C 1
H38B H 0.675907 0.604916 0.326663 0.101 Uiso 0.538(8) 1 calc R U P C 1
H38C H 0.606119 0.595821 0.351100 0.101 Uiso 0.538(8) 1 calc R U P C 1
C39 C 0.6668(5) 0.6536(4) 0.4211(4) 0.079(3) Uani 0.538(8) 1 d D U P C 1
H39A H 0.709828 0.640905 0.417398 0.119 Uiso 0.538(8) 1 calc R U P C 1
H39B H 0.670029 0.681778 0.439839 0.119 Uiso 0.538(8) 1 calc R U P C 1
H39C H 0.639783 0.633735 0.442286 0.119 Uiso 0.538(8) 1 calc R U P C 1
C45 C 0.4287(7) 0.7413(3) 0.6325(3) 0.125(4) Uani 0.760(9) 1 d D U P D 1
H45A H 0.384531 0.748332 0.621544 0.188 Uiso 0.760(9) 1 calc R U P D 1
H45B H 0.428139 0.720068 0.662304 0.188 Uiso 0.760(9) 1 calc R U P D 1
H45C H 0.450537 0.768023 0.644661 0.188 Uiso 0.760(9) 1 calc R U P D 1
C50 C 0.6803(4) 0.8334(3) 0.4698(6) 0.116(4) Uani 0.698(8) 1 d D U P E 1
H50A H 0.672340 0.821435 0.506192 0.174 Uiso 0.698(8) 1 calc R U P E 1
H50B H 0.683526 0.809360 0.443615 0.174 Uiso 0.698(8) 1 calc R U P E 1
H50C H 0.720470 0.850027 0.470280 0.174 Uiso 0.698(8) 1 calc R U P E 1
C40 C 0.6753(4) 0.6966(4) 0.3317(5) 0.082(3) Uani 0.538(8) 1 d D U P C 1
H40A H 0.655689 0.700497 0.295695 0.123 Uiso 0.538(8) 1 calc R U P C 1
H40B H 0.673956 0.724246 0.351733 0.123 Uiso 0.538(8) 1 calc R U P C 1
H40C H 0.720104 0.687279 0.327637 0.123 Uiso 0.538(8) 1 calc R U P C 1
Cu6 Cu 0.25286(3) 0.59589(2) 0.65959(2) 0.04981(14) Uani 1 1 d . . . . .
S1 S 0.15130(7) 0.86813(5) 0.16602(6) 0.0574(4) Uani 0.734(2) 1 d D . P A 1
F15 F 0.00893(14) 0.57542(10) 0.70845(14) 0.0801(8) Uani 1 1 d . . . . .
F16 F 0.04046(15) 0.51259(10) 0.74169(14) 0.0837(9) Uani 1 1 d . . . . .
F17 F 0.07381(17) 0.57351(14) 0.77858(12) 0.1030(12) Uani 1 1 d . . . . .
F18 F 0.1348(2) 0.45195(13) 0.57965(17) 0.1139(13) Uani 1 1 d . . . . .
F9 F 0.3086(2) 0.72791(13) 0.74461(15) 0.1173(14) Uani 1 1 d . . . . .
F19 F 0.2181(3) 0.47956(14) 0.54211(17) 0.146(2) Uani 1 1 d . . . . .
F10 F 0.2134(2) 0.71743(14) 0.77401(19) 0.1212(14) Uani 1 1 d . . . . .
F20 F 0.2251(3) 0.44164(13) 0.6157(2) 0.1428(18) Uani 1 1 d . . . . .
F11 F 0.2941(3) 0.70430(14) 0.82665(14) 0.1317(16) Uani 1 1 d . . . . .
F12 F 0.3410(4) 0.5133(3) 0.8073(3) 0.1157(14) Uani 0.608(6) 1 d D U P F 1
F13 F 0.3083(4) 0.5602(2) 0.8690(3) 0.1107(15) Uani 0.608(6) 1 d D U P F 1
F14 F 0.2418(4) 0.5166(2) 0.8272(3) 0.1154(15) Uani 0.608(6) 1 d D U P F 1
O33 O 0.26557(14) 0.65139(10) 0.70157(10) 0.0536(7) Uani 1 1 d . . . . .
O35 O 0.14836(15) 0.59214(10) 0.69102(12) 0.0579(7) Uani 1 1 d . . . . .
O37 O 0.37397(14) 0.59145(9) 0.65090(13) 0.0597(7) Uani 1 1 d . . . . .
O36 O 0.23329(15) 0.54057(9) 0.61788(12) 0.0559(7) Uani 1 1 d . . . . .
O34 O 0.27287(15) 0.55888(11) 0.72522(13) 0.0650(8) Uani 1 1 d . . . . .
N1 N 0.24621(15) 0.63060(10) 0.59061(12) 0.0431(6) Uani 1 1 d . . . . .
N2 N 0.23340(16) 0.64589(10) 0.50257(12) 0.0445(6) Uani 1 1 d . . . . .
H2 H 0.227640 0.642284 0.467433 0.053 Uiso 1 1 calc R U . . .
N3 N 0.24386(16) 0.76347(11) 0.40748(15) 0.0292(7) Uani 0.734(2) 1 d D . P A 1
H3D H 0.231980 0.789155 0.423001 0.035 Uiso 0.734(2) 1 calc R U P A 1
H3E H 0.207539 0.749828 0.395747 0.035 Uiso 0.734(2) 1 calc R U P A 1
C95 C 0.24125(17) 0.68617(11) 0.52922(14) 0.0394(7) Uani 1 1 d D . . . .
C96 C 0.24910(18) 0.67603(12) 0.58345(14) 0.0428(7) Uani 1 1 d . . . . .
H96 H 0.255509 0.696711 0.611771 0.051 Uiso 1 1 calc R U . . .
C91 C 0.4124(2) 0.56054(14) 0.65123(16) 0.0521(9) Uani 1 1 d . . . . .
C86 C 0.1195(2) 0.55605(15) 0.69117(17) 0.0547(10) Uani 1 1 d . . . . .
C94 C 0.23622(19) 0.61351(12) 0.54018(15) 0.0466(8) Uani 1 1 d . . . . .
H94 H 0.231845 0.583259 0.532410 0.056 Uiso 1 1 calc R U . . .
C97 C 0.2339(5) 0.7306(2) 0.5019(3) 0.0395(17) Uani 0.734(2) 1 d D U P A 1
H97A H 0.245917 0.753776 0.528182 0.047 Uiso 0.734(2) 1 calc R U P A 1
H97B H 0.188210 0.735023 0.491668 0.047 Uiso 0.734(2) 1 calc R U P A 1
C98 C 0.2758(3) 0.73533(18) 0.4503(2) 0.0328(11) Uani 0.734(2) 1 d D . P A 1
H98A H 0.317668 0.748423 0.460628 0.039 Uiso 0.734(2) 1 calc R U P A 1
H98B H 0.284162 0.705969 0.434986 0.039 Uiso 0.734(2) 1 calc R U P A 1
C88 C 0.1324(2) 0.51787(15) 0.65908(17) 0.0594(10) Uani 1 1 d . . . . .
H88 H 0.103516 0.493933 0.661055 0.071 Uiso 1 1 calc R U . . .
C89 C 0.1855(2) 0.51438(14) 0.62522(17) 0.0572(10) Uani 1 1 d . . . . .
C99 C 0.2862(2) 0.77346(16) 0.35786(18) 0.0345(9) Uani 0.734(2) 1 d D . P A 1
H99A H 0.302256 0.745694 0.342323 0.041 Uiso 0.734(2) 1 calc R U P A 1
H99B H 0.323887 0.790937 0.369683 0.041 Uiso 0.734(2) 1 calc R U P A 1
C81 C 0.2739(2) 0.65319(16) 0.75315(16) 0.0581(10) Uani 1 1 d . . . . .
C92 C 0.4848(2) 0.56914(16) 0.6488(2) 0.0649(12) Uani 1 1 d . . . . .
H92A H 0.507917 0.541251 0.649420 0.097 Uiso 1 1 calc R U . . .
H92B H 0.494787 0.584876 0.615173 0.097 Uiso 1 1 calc R U . . .
H92C H 0.497936 0.586808 0.680214 0.097 Uiso 1 1 calc R U . . .
C84 C 0.2816(2) 0.5750(2) 0.77315(19) 0.0706(14) Uani 1 1 d D . . . .
C87 C 0.0599(2) 0.55445(17) 0.7303(2) 0.0660(12) Uani 1 1 d . . . . .
C83 C 0.2817(2) 0.61893(19) 0.79045(19) 0.0695(13) Uani 1 1 d . . . . .
H83 H 0.287098 0.625409 0.827991 0.083 Uiso 1 1 calc R U . . .
C90 C 0.1926(3) 0.47154(17) 0.5901(2) 0.0805(15) Uani 1 1 d . . . . .
C82 C 0.2740(3) 0.70065(19) 0.77538(19) 0.0734(14) Uani 1 1 d . . . . .
C93 C 0.3908(3) 0.51286(16) 0.6520(3) 0.0773(14) Uani 1 1 d . . . . .
H93A H 0.428536 0.493738 0.652132 0.116 Uiso 1 1 calc R U . . .
H93B H 0.365334 0.507424 0.684669 0.116 Uiso 1 1 calc R U . . .
H93C H 0.364510 0.506832 0.619552 0.116 Uiso 1 1 calc R U . . .
C103 C 0.18894(17) 0.84418(10) 0.22540(12) 0.0440(10) Uani 0.734(2) 1 d DG . P
A 1
C102 C 0.23242(19) 0.86646(9) 0.26044(16) 0.0496(13) Uani 0.734(2) 1 d G . P A
1
H102 H 0.241671 0.896460 0.254487 0.059 Uiso 0.734(2) 1 calc R U P A 1
C101 C 0.26208(19) 0.84391(12) 0.30439(16) 0.0463(16) Uani 0.734(2) 1 d G . P A
1
H101 H 0.291168 0.858815 0.327837 0.056 Uiso 0.734(2) 1 calc R U P A 1
C100 C 0.24825(19) 0.79907(12) 0.31330(13) 0.0330(11) Uani 0.734(2) 1 d DG U P
A 1
C106 C 0.20477(19) 0.77679(9) 0.27826(13) 0.0486(11) Uani 0.734(2) 1 d G . P A
1
H106 H 0.195519 0.746792 0.284214 0.058 Uiso 0.734(2) 1 calc R U P A 1
C105 C 0.17511(18) 0.79934(10) 0.23431(13) 0.0537(13) Uani 0.734(2) 1 d G . P A
1
H105 H 0.146021 0.784437 0.210863 0.064 Uiso 0.734(2) 1 calc R U P A 1
C104 C 0.1841(4) 0.9229(2) 0.1639(3) 0.0718(17) Uani 0.734(2) 1 d D . P A 1
H10D H 0.166125 0.938561 0.132498 0.108 Uiso 0.734(2) 1 calc R U P A 1
H10E H 0.173030 0.938435 0.197399 0.108 Uiso 0.734(2) 1 calc R U P A 1
H10F H 0.230958 0.921348 0.160606 0.108 Uiso 0.734(2) 1 calc R U P A 1
C85 C 0.2922(6) 0.5416(4) 0.8191(5) 0.1131(14) Uani 0.608(6) 1 d D U P F 1
O38 O 0.3295(3) 0.86982(19) 0.1262(2) 0.0854(15) Uani 0.734(2) 1 d . U P A 1
C107 C 0.3005(4) 0.8439(3) 0.0960(3) 0.0721(17) Uani 0.734(2) 1 d . U P A 1
C108 C 0.2863(6) 0.7963(3) 0.1093(5) 0.125(4) Uani 0.734(2) 1 d . U P A 1
H10G H 0.262825 0.782873 0.078853 0.187 Uiso 0.734(2) 1 calc R U P A 1
H10H H 0.326799 0.780584 0.115282 0.187 Uiso 0.734(2) 1 calc R U P A 1
H10I H 0.260180 0.794676 0.142237 0.187 Uiso 0.734(2) 1 calc R U P A 1
C109 C 0.2766(5) 0.8604(4) 0.0401(4) 0.116(3) Uani 0.734(2) 1 d . U P A 1
H10J H 0.254660 0.836579 0.020824 0.174 Uiso 0.734(2) 1 calc R U P A 1
H10K H 0.246617 0.884735 0.045263 0.174 Uiso 0.734(2) 1 calc R U P A 1
H10L H 0.313298 0.870354 0.018653 0.174 Uiso 0.734(2) 1 calc R U P A 1
C97A C 0.2403(13) 0.7244(6) 0.4894(8) 0.042(5) Uani 0.266(2) 1 d D U P A 2
H97C H 0.237313 0.752144 0.509830 0.050 Uiso 0.266(2) 1 calc R U P A 2
H97D H 0.201941 0.722024 0.465469 0.050 Uiso 0.266(2) 1 calc R U P A 2
C98A C 0.3023(8) 0.7248(5) 0.4536(6) 0.040(3) Uani 0.266(2) 1 d D . P A 2
H98C H 0.339725 0.728818 0.478256 0.048 Uiso 0.266(2) 1 calc R U P A 2
H98D H 0.306664 0.695618 0.436688 0.048 Uiso 0.266(2) 1 calc R U P A 2
N3A N 0.3072(5) 0.7588(3) 0.4087(4) 0.040(2) Uani 0.266(2) 1 d D . P A 2
H3AA H 0.311805 0.785547 0.424133 0.048 Uiso 0.266(2) 1 calc R U P A 2
H3AB H 0.343108 0.753304 0.389049 0.048 Uiso 0.266(2) 1 calc R U P A 2
C99A C 0.2504(7) 0.7600(4) 0.3705(6) 0.047(3) Uani 0.266(2) 1 d D . P A 2
H99C H 0.213626 0.773478 0.389440 0.056 Uiso 0.266(2) 1 calc R U P A 2
H99D H 0.238236 0.729645 0.360923 0.056 Uiso 0.266(2) 1 calc R U P A 2
C1C C 0.2763(7) 0.8277(3) 0.2145(3) 0.065(4) Uani 0.266(2) 1 d DG . P A 2
C1B C 0.2641(7) 0.8529(2) 0.2618(4) 0.067(5) Uani 0.266(2) 1 d G . P A 2
H1B H 0.260234 0.883749 0.259097 0.080 Uiso 0.266(2) 1 calc R U P A 2
C1A C 0.2576(6) 0.8320(3) 0.3130(3) 0.033(3) Uani 0.266(2) 1 d G . P A 2
H1A H 0.249447 0.848934 0.344614 0.040 Uiso 0.266(2) 1 calc R U P A 2
C110 C 0.2633(5) 0.7859(3) 0.3170(3) 0.028(3) Uani 0.266(2) 1 d DG U P A 2
C1E C 0.2755(5) 0.7607(2) 0.2698(3) 0.042(3) Uani 0.266(2) 1 d G . P A 2
H1E H 0.279383 0.729849 0.272429 0.051 Uiso 0.266(2) 1 calc R U P A 2
C1D C 0.2820(6) 0.7816(3) 0.2185(3) 0.058(4) Uani 0.266(2) 1 d G . P A 2
H1D H 0.290172 0.764664 0.186912 0.069 Uiso 0.266(2) 1 calc R U P A 2
S1A S 0.2883(5) 0.85823(19) 0.1534(2) 0.106(3) Uani 0.266(2) 1 d D . P A 2
C1F C 0.3040(12) 0.8127(7) 0.1055(7) 0.0718(17) Uani 0.266(2) 1 d D . P A 2
H1FA H 0.311733 0.824468 0.069043 0.108 Uiso 0.266(2) 1 calc R U P A 2
H1FB H 0.341846 0.796268 0.117793 0.108 Uiso 0.266(2) 1 calc R U P A 2
H1FC H 0.266643 0.793156 0.104288 0.108 Uiso 0.266(2) 1 calc R U P A 2
C76A C 0.0656(7) 0.8265(5) 0.3500(6) 0.0409(6) Uani 0.266(2) 1 d D U P A 2
C77A C 0.0547(6) 0.8442(4) 0.2905(5) 0.0442(7) Uani 0.266(2) 1 d D U P A 2
C78A C 0.0857(7) 0.8127(5) 0.2480(6) 0.0515(18) Uani 0.266(2) 1 d D U P A 2
H78D H 0.078524 0.824252 0.211238 0.077 Uiso 0.266(2) 1 calc R U P A 2
H78E H 0.131986 0.810452 0.255121 0.077 Uiso 0.266(2) 1 calc R U P A 2
H78F H 0.066031 0.783730 0.250951 0.077 Uiso 0.266(2) 1 calc R U P A 2
C79A C 0.0840(8) 0.8913(4) 0.2840(6) 0.0482(13) Uani 0.266(2) 1 d D U P A 2
H79D H 0.064569 0.911010 0.310651 0.072 Uiso 0.266(2) 1 calc R U P A 2
H79E H 0.130542 0.890100 0.290068 0.072 Uiso 0.266(2) 1 calc R U P A 2
H79F H 0.075070 0.902115 0.247167 0.072 Uiso 0.266(2) 1 calc R U P A 2
C80A C -0.0208(7) 0.8477(6) 0.2857(7) 0.0501(12) Uani 0.266(2) 1 d D U P A 2
O32A O 0.0389(19) 0.7900(9) 0.3614(15) 0.0399(8) Uani 0.266(2) 1 d D U P A 2
O31A O 0.1030(6) 0.8484(5) 0.3811(6) 0.0398(8) Uani 0.266(2) 1 d D U P A 2
C39A C 0.6284(6) 0.6170(5) 0.4198(7) 0.100(4) Uani 0.462(8) 1 d D U P C 2
H39D H 0.613180 0.626444 0.455553 0.150 Uiso 0.462(8) 1 calc R U P C 2
H39E H 0.597058 0.596822 0.403544 0.150 Uiso 0.462(8) 1 calc R U P C 2
H39F H 0.669845 0.602146 0.423939 0.150 Uiso 0.462(8) 1 calc R U P C 2
C37A C 0.6363(5) 0.6572(4) 0.3825(5) 0.057(2) Uani 0.462(8) 1 d D U P C 2
C40A C 0.6889(5) 0.6883(5) 0.4094(5) 0.080(3) Uani 0.462(8) 1 d D U P C 2
H40D H 0.694826 0.714143 0.386461 0.120 Uiso 0.462(8) 1 calc R U P C 2
H40E H 0.674569 0.697365 0.445576 0.120 Uiso 0.462(8) 1 calc R U P C 2
H40F H 0.729685 0.672479 0.412735 0.120 Uiso 0.462(8) 1 calc R U P C 2
C38A C 0.6601(6) 0.6466(6) 0.3245(5) 0.093(4) Uani 0.462(8) 1 d D U P C 2
H38D H 0.663856 0.673737 0.303533 0.140 Uiso 0.462(8) 1 calc R U P C 2
H38E H 0.702246 0.632345 0.326758 0.140 Uiso 0.462(8) 1 calc R U P C 2
H38F H 0.629459 0.627021 0.306362 0.140 Uiso 0.462(8) 1 calc R U P C 2
C49A C 0.6141(9) 0.9093(5) 0.4377(11) 0.092(5) Uani 0.302(8) 1 d D U P E 2
H49D H 0.583203 0.922503 0.462725 0.138 Uiso 0.302(8) 1 calc R U P E 2
H49E H 0.654640 0.925579 0.439397 0.138 Uiso 0.302(8) 1 calc R U P E 2
H49F H 0.596807 0.910319 0.400541 0.138 Uiso 0.302(8) 1 calc R U P E 2
C50A C 0.6750(7) 0.8393(7) 0.4156(9) 0.087(5) Uani 0.302(8) 1 d D U P E 2
H50D H 0.680942 0.809025 0.427755 0.130 Uiso 0.302(8) 1 calc R U P E 2
H50E H 0.658431 0.839377 0.378120 0.130 Uiso 0.302(8) 1 calc R U P E 2
H50F H 0.716264 0.854637 0.416976 0.130 Uiso 0.302(8) 1 calc R U P E 2
C48A C 0.6527(9) 0.8569(9) 0.5133(6) 0.091(5) Uani 0.302(8) 1 d D U P E 2
H48D H 0.659081 0.825728 0.520753 0.137 Uiso 0.302(8) 1 calc R U P E 2
H48E H 0.693756 0.872304 0.516987 0.137 Uiso 0.302(8) 1 calc R U P E 2
H48F H 0.621883 0.868951 0.539289 0.137 Uiso 0.302(8) 1 calc R U P E 2
C62A C 0.1598(13) 0.8285(8) 0.6402(6) 0.063(4) Uani 0.272(8) 1 d D U P B 2
C65A C 0.1824(13) 0.8713(8) 0.6718(8) 0.113(6) Uani 0.272(8) 1 d D U P B 2
H65D H 0.158403 0.896562 0.657994 0.170 Uiso 0.272(8) 1 calc R U P B 2
H65E H 0.174141 0.867712 0.710754 0.170 Uiso 0.272(8) 1 calc R U P B 2
H65F H 0.228418 0.875829 0.666097 0.170 Uiso 0.272(8) 1 calc R U P B 2
C63A C 0.1926(14) 0.7862(8) 0.6569(9) 0.112(6) Uani 0.272(8) 1 d D U P B 2
H63D H 0.185810 0.781052 0.695828 0.168 Uiso 0.272(8) 1 calc R U P B 2
H63E H 0.174357 0.761889 0.635944 0.168 Uiso 0.272(8) 1 calc R U P B 2
H63F H 0.238750 0.788352 0.649824 0.168 Uiso 0.272(8) 1 calc R U P B 2
C64A C 0.0866(9) 0.8233(9) 0.6532(10) 0.089(5) Uani 0.272(8) 1 d D U P B 2
H64D H 0.063712 0.850042 0.642913 0.133 Uiso 0.272(8) 1 calc R U P B 2
H64E H 0.069063 0.798534 0.632557 0.133 Uiso 0.272(8) 1 calc R U P B 2
H64F H 0.081322 0.817928 0.692216 0.133 Uiso 0.272(8) 1 calc R U P B 2
C45A C 0.3843(12) 0.7581(9) 0.6199(9) 0.097(8) Uani 0.240(9) 1 d D U P D 2
H45D H 0.347791 0.750162 0.596478 0.146 Uiso 0.240(9) 1 calc R U P D 2
H45E H 0.377862 0.745858 0.656366 0.146 Uiso 0.240(9) 1 calc R U P D 2
H45F H 0.387452 0.789961 0.622371 0.146 Uiso 0.240(9) 1 calc R U P D 2
C42A C 0.4473(10) 0.7393(7) 0.5955(6) 0.061(5) Uani 0.240(9) 1 d D U P D 2
C43A C 0.5002(13) 0.7529(8) 0.6336(8) 0.092(7) Uani 0.240(9) 1 d D U P D 2
H43D H 0.504382 0.784755 0.633161 0.138 Uiso 0.240(9) 1 calc R U P D 2
H43E H 0.489963 0.743139 0.670578 0.138 Uiso 0.240(9) 1 calc R U P D 2
H43F H 0.540666 0.739532 0.622155 0.138 Uiso 0.240(9) 1 calc R U P D 2
C44A C 0.4365(15) 0.6894(6) 0.5931(8) 0.090(7) Uani 0.240(9) 1 d D U P D 2
H44D H 0.401518 0.682873 0.567455 0.136 Uiso 0.240(9) 1 calc R U P D 2
H44E H 0.475987 0.675028 0.580890 0.136 Uiso 0.240(9) 1 calc R U P D 2
H44F H 0.425284 0.678636 0.629314 0.136 Uiso 0.240(9) 1 calc R U P D 2
C85A C 0.2990(9) 0.5343(5) 0.8105(6) 0.1135(14) Uani 0.392(6) 1 d D U P F 2
F14A F 0.2776(6) 0.4944(4) 0.7984(4) 0.1166(16) Uani 0.392(6) 1 d D U P F 2
F12A F 0.3651(6) 0.5266(4) 0.8052(5) 0.1122(17) Uani 0.392(6) 1 d D U P F 2
F13A F 0.2864(7) 0.5426(4) 0.8646(4) 0.1145(15) Uani 0.392(6) 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cr2 F3 1.9224(18) . ?
Cr2 F2 1.9435(17) . ?
Cr2 O22 1.959(2) . ?
Cr2 O25 1.954(2) . ?
Cr2 O24 1.944(2) . ?
Cr2 O27 1.934(2) . ?
Cr4 F7 1.9634(18) . ?
Cr4 F6 1.977(2) . ?
Cr4 O9 1.999(2) . ?
Cr4 O6 1.962(2) . ?
Cr4 O11 2.008(2) . ?
Cr4 O8 1.957(3) . ?
Cr3 F1 1.9445(17) . ?
Cr3 F8 1.9120(18) . ?
Cr3 O32 2.002(9) . ?
Cr3 O30 1.964(2) . ?
Cr3 O4 1.938(2) . ?
Cr3 O2 1.949(2) . ?
Cr1 F1 1.9148(17) . ?
Cr1 F2 1.9521(18) . ?
Cr1 O26 1.956(2) . ?
Cr1 O28 1.958(2) . ?
Cr1 O29 1.952(2) . ?
Cr1 O31 1.922(5) . ?
Cr5 F8 2.0062(18) . ?
Cr5 F7 1.9814(18) . ?
Cr5 O1 2.009(3) . ?
Cr5 O5 1.990(3) . ?
Cr5 O7 1.976(2) . ?
Cr5 O3 1.973(3) . ?
Cr8 F3 1.9370(18) . ?
Cr8 F4 1.9168(18) . ?
Cr8 O18 1.951(3) . ?
Cr8 O21 1.951(3) . ?
Cr8 O23 1.951(3) . ?
Cr8 O20 1.943(3) . ?
Cr6 F5 1.9349(18) . ?
Cr6 F6 1.908(2) . ?
Cr6 O12 1.960(2) . ?
Cr6 O10 1.946(2) . ?
Cr6 O13 1.969(2) . ?
Cr6 O15 1.963(3) . ?
Cr7 F4 1.9314(18) . ?
Cr7 F5 1.913(2) . ?
Cr7 O17 1.947(3) . ?
Cr7 O14 1.941(3) . ?
Cr7 O16 1.941(3) . ?
Cr7 O19 1.954(3) . ?
Ni2 F3 1.9224(18) . ?
Ni2 F2 1.9435(17) . ?
Ni2 O22 1.959(2) . ?
Ni2 O25 1.954(2) . ?
Ni2 O24 1.944(2) . ?
Ni2 O27 1.934(2) . ?
Ni4 F7 1.9634(18) . ?
Ni4 F6 1.977(2) . ?
Ni4 O9 1.999(2) . ?
Ni4 O6 1.962(2) . ?
Ni4 O11 2.008(2) . ?
Ni4 O8 1.957(3) . ?
Ni3 F1 1.9445(17) . ?
Ni3 F8 1.9120(18) . ?
Ni3 O30 1.964(2) . ?
Ni3 O4 1.938(2) . ?
Ni3 O2 1.949(2) . ?
Ni3 O32A 1.88(3) . ?
Ni1 F1 1.9148(17) . ?
Ni1 F2 1.9521(18) . ?
Ni1 O26 1.956(2) . ?
Ni1 O28 1.958(2) . ?
Ni1 O29 1.952(2) . ?
Ni1 O31A 2.055(14) . ?
Ni5 F8 2.0062(18) . ?
Ni5 F7 1.9814(18) . ?
Ni5 O1 2.009(3) . ?
Ni5 O5 1.990(3) . ?
Ni5 O7 1.976(2) . ?
Ni5 O3 1.973(3) . ?
Ni8 F3 1.9370(18) . ?
Ni8 F4 1.9168(18) . ?
Ni8 O18 1.951(3) . ?
Ni8 O21 1.951(3) . ?
Ni8 O23 1.951(3) . ?
Ni8 O20 1.943(3) . ?
Ni6 F5 1.9349(18) . ?
Ni6 F6 1.908(2) . ?
Ni6 O12 1.960(2) . ?
Ni6 O10 1.946(2) . ?
Ni6 O13 1.969(2) . ?
Ni6 O15 1.963(3) . ?
Ni7 F4 1.9314(18) . ?
Ni7 F5 1.913(2) . ?
Ni7 O17 1.947(3) . ?
Ni7 O14 1.941(3) . ?
Ni7 O16 1.941(3) . ?
Ni7 O19 1.954(3) . ?
O22 C51 1.256(4) . ?
O25 C61 1.252(4) . ?
O9 C21 1.253(4) . ?
O26 C61 1.266(4) . ?
O32 C76 1.263(8) . ?
O30 C71 1.247(4) . ?
O24 C56 1.249(4) . ?
O27 C66 1.263(4) . ?
O12 C26 1.267(4) . ?
O4 C6 1.260(4) . ?
O6 C11 1.255(4) . ?
O10 C21 1.262(4) . ?
O13 C31 1.247(5) . ?
O28 C66 1.256(4) . ?
O2 C1 1.259(4) . ?
O11 C26 1.251(4) . ?
O1 C1 1.244(4) . ?
O29 C71 1.261(4) . ?
O8 C16 1.268(4) . ?
O15 C36 1.256(5) . ?
O18 C41 1.230(4) . ?
O5 C11 1.251(4) . ?
O7 C16 1.246(4) . ?
O31 C76 1.264(5) . ?
O21 C51 1.269(4) . ?
O17 C41 1.256(4) . ?
O23 C56 1.237(4) . ?
O14 C31 1.263(5) . ?
O20 C46 1.248(4) . ?
O16 C36 1.254(5) . ?
O3 C6 1.229(4) . ?
O19 C46 1.234(4) . ?
C61 C62 1.511(7) . ?
C61 C62A 1.512(15) . ?
C56 C57 1.525(4) . ?
C66 C67 1.508(4) . ?
C1 C2 1.532(5) . ?
C11 C12 1.527(4) . ?
C51 C52 1.520(4) . ?
C71 C72 1.543(5) . ?
C26 C27 1.522(4) . ?
C6 C7 1.526(5) . ?
C41 C42 1.535(6) . ?
C41 C42A 1.547(14) . ?
C21 C22 1.535(5) . ?
C46 C47 1.526(5) . ?
C16 C17 1.531(5) . ?
C31 C32 1.521(5) . ?
C67 C68 1.527(5) . ?
C67 C69 1.520(6) . ?
C67 C70 1.518(6) . ?
C76 C77 1.530(6) . ?
C36 C37 1.530(9) . ?
C36 C37A 1.546(10) . ?
C2 C3 1.520(6) . ?
C2 C4 1.523(6) . ?
C2 C5 1.515(6) . ?
C52 C53 1.528(6) . ?
C52 C54 1.536(5) . ?
C52 C55 1.509(6) . ?
C47 C48 1.574(8) . ?
C47 C49 1.510(8) . ?
C47 C50 1.469(8) . ?
C47 C49A 1.464(14) . ?
C47 C50A 1.537(14) . ?
C47 C48A 1.542(13) . ?
C57 C58 1.530(6) . ?
C57 C59 1.522(5) . ?
C57 C60 1.525(5) . ?
C12 C13 1.495(6) . ?
C12 C14 1.506(7) . ?
C12 C15 1.522(7) . ?
C7 C8 1.528(6) . ?
C7 C9 1.543(7) . ?
C7 C10 1.504(7) . ?
C27 C28 1.490(7) . ?
C27 C29 1.466(7) . ?
C27 C30 1.511(6) . ?
C22 C23 1.512(6) . ?
C22 C24 1.516(6) . ?
C22 C25 1.529(7) . ?
C72 C73 1.494(6) . ?
C72 C74 1.451(6) . ?
C72 C75 1.581(7) . ?
C17 C18 1.504(6) . ?
C17 C19 1.505(7) . ?
C17 C20 1.526(7) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C32 C33 1.505(7) . ?
C32 C34 1.539(8) . ?
C32 C35 1.533(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C62 C63 1.500(11) . ?
C62 C64 1.539(13) . ?
C62 C65 1.574(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C37 C38 1.526(12) . ?
C37 C39 1.506(12) . ?
C37 C40 1.557(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C77 1.510(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C77 C79 1.529(6) . ?
C77 C80 1.544(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C42 C43 1.488(9) . ?
C42 C44 1.548(10) . ?
C42 C45 1.502(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cu6 O33 1.962(3) . ?
Cu6 O35 2.269(3) . ?
Cu6 O36 1.978(3) . ?
Cu6 O34 1.970(3) . ?
Cu6 N1 1.963(3) . ?
S1 C103 1.770(3) . ?
S1 C104 1.773(7) . ?
F15 C87 1.319(5) . ?
F16 C87 1.344(6) . ?
F17 C87 1.324(6) . ?
F18 C90 1.338(7) . ?
F9 C82 1.312(6) . ?
F19 C90 1.293(6) . ?
F10 C82 1.334(7) . ?
F20 C90 1.271(7) . ?
F11 C82 1.303(5) . ?
F12 C85 1.339(12) . ?
F13 C85 1.362(12) . ?
F14 C85 1.288(12) . ?
O33 C81 1.253(5) . ?
O35 C86 1.232(5) . ?
O37 C91 1.214(5) . ?
O36 C89 1.265(5) . ?
O34 C84 1.263(6) . ?
N1 C96 1.374(4) . ?
N1 C94 1.332(5) . ?
N2 H2 0.8600 . ?
N2 C95 1.376(5) . ?
N2 C94 1.328(4) . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 C98 1.480(6) . ?
N3 C99 1.510(5) . ?
C95 C96 1.349(5) . ?
C95 C97 1.493(7) . ?
C95 C97A 1.493(14) . ?
C96 H96 0.9300 . ?
C91 C92 1.499(6) . ?
C91 C93 1.496(6) . ?
C86 C88 1.407(6) . ?
C86 C87 1.544(6) . ?
C94 H94 0.9300 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.518(8) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C88 H88 0.9300 . ?
C88 C89 1.363(6) . ?
C89 C90 1.545(7) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.526(5) . ?
C81 C83 1.373(6) . ?
C81 C82 1.520(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C84 C83 1.380(8) . ?
C84 C85 1.505(9) . ?
C84 C85A 1.555(13) . ?
C83 H83 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C103 C102 1.3900 . ?
C103 C105 1.3900 . ?
C102 H102 0.9300 . ?
C102 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C100 1.3900 . ?
C100 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C105 1.3900 . ?
C105 H105 0.9300 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
O38 C107 1.213(9) . ?
C107 C108 1.493(11) . ?
C107 C109 1.512(11) . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 H10J 0.9600 . ?
C109 H10K 0.9600 . ?
C109 H10L 0.9600 . ?
C97A H97C 0.9700 . ?
C97A H97D 0.9700 . ?
C97A C98A 1.535(17) . ?
C98A H98C 0.9700 . ?
C98A H98D 0.9700 . ?
C98A N3A 1.488(14) . ?
N3A H3AA 0.8900 . ?
N3A H3AB 0.8900 . ?
N3A C99A 1.472(13) . ?
C99A H99C 0.9700 . ?
C99A H99D 0.9700 . ?
C99A C110 1.528(14) . ?
C1C C1B 1.3900 . ?
C1C C1D 1.3900 . ?
C1C S1A 1.753(8) . ?
C1B H1B 0.9300 . ?
C1B C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C110 1.3900 . ?
C110 C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1D 1.3900 . ?
C1D H1D 0.9300 . ?
S1A C1F 1.817(16) . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C76A C77A 1.541(12) . ?
C76A O32A 1.252(14) . ?
C76A O31A 1.252(12) . ?
C77A C78A 1.533(12) . ?
C77A C79A 1.540(12) . ?
C77A C80A 1.548(12) . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C79A H79D 0.9600 . ?
C79A H79E 0.9600 . ?
C79A H79F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C39A C37A 1.512(15) . ?
C37A C40A 1.558(14) . ?
C37A C38A 1.517(12) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C62A C65A 1.56(2) . ?
C62A C63A 1.49(2) . ?
C62A C64A 1.53(2) . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C45A C42A 1.53(2) . ?
C42A C43A 1.468(17) . ?
C42A C44A 1.513(17) . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C85A F14A 1.306(15) . ?
C85A F12A 1.374(16) . ?
C85A F13A 1.353(16) . ?

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
F3 Cr2 F2 89.57(7) . . ?
F3 Cr2 O22 90.18(9) . . ?
F3 Cr2 O25 89.52(9) . . ?
F3 Cr2 O24 93.23(9) . . ?
F3 Cr2 O27 177.97(10) . . ?
F2 Cr2 O22 89.90(8) . . ?
F2 Cr2 O25 90.07(9) . . ?
O25 Cr2 O22 179.70(12) . . ?
O24 Cr2 F2 176.72(9) . . ?
O24 Cr2 O22 91.80(11) . . ?
O24 Cr2 O25 88.24(11) . . ?
O27 Cr2 F2 91.36(8) . . ?
O27 Cr2 O22 88.01(10) . . ?
O27 Cr2 O25 92.29(11) . . ?
O27 Cr2 O24 85.90(10) . . ?
F7 Cr4 F6 87.87(7) . . ?
F7 Cr4 O9 178.82(9) . . ?
F7 Cr4 O11 88.62(8) . . ?
F6 Cr4 O9 91.95(9) . . ?
F6 Cr4 O11 89.20(9) . . ?
O9 Cr4 O11 90.21(10) . . ?
O6 Cr4 F7 95.55(9) . . ?
O6 Cr4 F6 90.52(10) . . ?
O6 Cr4 O9 85.62(10) . . ?
O6 Cr4 O11 175.81(10) . . ?
O8 Cr4 F7 90.90(9) . . ?
O8 Cr4 F6 176.40(10) . . ?
O8 Cr4 O9 89.21(10) . . ?
O8 Cr4 O6 92.97(11) . . ?
O8 Cr4 O11 87.39(11) . . ?
F1 Cr3 O32 90.5(3) . . ?
F1 Cr3 O30 89.45(9) . . ?
F1 Cr3 O2 89.87(9) . . ?
F8 Cr3 F1 87.56(8) . . ?
F8 Cr3 O32 91.1(4) . . ?
F8 Cr3 O30 176.93(9) . . ?
F8 Cr3 O4 95.00(9) . . ?
F8 Cr3 O2 92.09(9) . . ?
O30 Cr3 O32 89.6(4) . . ?
O4 Cr3 F1 177.23(9) . . ?
O4 Cr3 O32 88.4(3) . . ?
O4 Cr3 O30 88.00(10) . . ?
O4 Cr3 O2 91.09(11) . . ?
O2 Cr3 O32 176.8(4) . . ?
O2 Cr3 O30 87.22(11) . . ?
F1 Cr1 F2 86.82(7) . . ?
F1 Cr1 O26 90.05(8) . . ?
F1 Cr1 O28 177.64(11) . . ?
F1 Cr1 O29 92.25(9) . . ?
F1 Cr1 O31 93.22(14) . . ?
F2 Cr1 O26 91.75(8) . . ?
F2 Cr1 O28 91.13(9) . . ?
O26 Cr1 O28 91.18(10) . . ?
O29 Cr1 F2 178.52(10) . . ?
O29 Cr1 O26 87.09(11) . . ?
O29 Cr1 O28 89.82(10) . . ?
O31 Cr1 F2 93.06(14) . . ?
O31 Cr1 O26 174.32(13) . . ?
O31 Cr1 O28 85.72(15) . . ?
O31 Cr1 O29 88.14(15) . . ?
F8 Cr5 O1 91.29(9) . . ?
F7 Cr5 F8 88.34(7) . . ?
F7 Cr5 O1 89.74(9) . . ?
F7 Cr5 O5 92.21(9) . . ?
O5 Cr5 F8 88.73(9) . . ?
O5 Cr5 O1 178.05(11) . . ?
O7 Cr5 F8 178.79(11) . . ?
O7 Cr5 F7 91.49(9) . . ?
O7 Cr5 O1 87.51(11) . . ?
O7 Cr5 O5 92.47(12) . . ?
O3 Cr5 F8 92.18(9) . . ?
O3 Cr5 F7 179.39(10) . . ?
O3 Cr5 O1 90.55(13) . . ?
O3 Cr5 O5 87.49(13) . . ?
O3 Cr5 O7 87.99(11) . . ?
F3 Cr8 O18 87.64(10) . . ?
F3 Cr8 O21 91.09(9) . . ?
F3 Cr8 O23 93.34(10) . . ?
F3 Cr8 O20 179.26(10) . . ?
F4 Cr8 F3 88.00(8) . . ?
F4 Cr8 O18 90.58(9) . . ?
F4 Cr8 O21 91.43(11) . . ?
F4 Cr8 O23 176.61(11) . . ?
F4 Cr8 O20 92.40(10) . . ?
O21 Cr8 O18 177.58(12) . . ?
O21 Cr8 O23 91.66(14) . . ?
O23 Cr8 O18 86.36(13) . . ?
O20 Cr8 O18 92.97(13) . . ?
O20 Cr8 O21 88.29(12) . . ?
O20 Cr8 O23 86.29(12) . . ?
F5 Cr6 O12 89.74(9) . . ?
F5 Cr6 O10 179.11(10) . . ?
F5 Cr6 O13 89.49(9) . . ?
F5 Cr6 O15 92.78(9) . . ?
F6 Cr6 F5 88.46(8) . . ?
F6 Cr6 O12 93.68(9) . . ?
F6 Cr6 O10 90.97(10) . . ?
F6 Cr6 O13 90.21(10) . . ?
F6 Cr6 O15 178.72(10) . . ?
O12 Cr6 O13 176.02(11) . . ?
O12 Cr6 O15 86.02(11) . . ?
O10 Cr6 O12 90.98(10) . . ?
O10 Cr6 O13 89.82(10) . . ?
O10 Cr6 O15 87.79(11) . . ?
O15 Cr6 O13 90.12(11) . . ?
F4 Cr7 O17 91.64(9) . . ?
F4 Cr7 O14 89.06(11) . . ?
F4 Cr7 O16 178.58(11) . . ?
F4 Cr7 O19 91.21(11) . . ?
F5 Cr7 F4 88.79(8) . . ?
F5 Cr7 O17 89.27(11) . . ?
F5 Cr7 O14 91.01(10) . . ?
F5 Cr7 O16 92.01(11) . . ?
F5 Cr7 O19 179.06(12) . . ?
O17 Cr7 O19 91.67(14) . . ?
O14 Cr7 O17 179.26(14) . . ?
O14 Cr7 O19 88.06(14) . . ?
O16 Cr7 O17 87.20(13) . . ?
O16 Cr7 O14 92.10(14) . . ?
O16 Cr7 O19 88.02(13) . . ?
F3 Ni2 F2 89.57(7) . . ?
F3 Ni2 O22 90.18(9) . . ?
F3 Ni2 O25 89.52(9) . . ?
F3 Ni2 O24 93.23(9) . . ?
F3 Ni2 O27 177.97(10) . . ?
F2 Ni2 O22 89.90(8) . . ?
F2 Ni2 O25 90.07(9) . . ?
O25 Ni2 O22 179.70(12) . . ?
O24 Ni2 F2 176.72(9) . . ?
O24 Ni2 O22 91.80(11) . . ?
O24 Ni2 O25 88.24(11) . . ?
O27 Ni2 F2 91.36(8) . . ?
O27 Ni2 O22 88.01(10) . . ?
O27 Ni2 O25 92.29(11) . . ?
O27 Ni2 O24 85.90(10) . . ?
F7 Ni4 F6 87.87(7) . . ?
F7 Ni4 O9 178.82(9) . . ?
F7 Ni4 O11 88.62(8) . . ?
F6 Ni4 O9 91.95(9) . . ?
F6 Ni4 O11 89.20(9) . . ?
O9 Ni4 O11 90.21(10) . . ?
O6 Ni4 F7 95.55(9) . . ?
O6 Ni4 F6 90.52(10) . . ?
O6 Ni4 O9 85.62(10) . . ?
O6 Ni4 O11 175.81(10) . . ?
O8 Ni4 F7 90.90(9) . . ?
O8 Ni4 F6 176.40(10) . . ?
O8 Ni4 O9 89.21(10) . . ?
O8 Ni4 O6 92.97(11) . . ?
O8 Ni4 O11 87.39(11) . . ?
F1 Ni3 O30 89.45(9) . . ?
F1 Ni3 O2 89.87(9) . . ?
F1 Ni3 O32A 92.5(9) . . ?
F8 Ni3 F1 87.56(8) . . ?
F8 Ni3 O30 176.93(9) . . ?
F8 Ni3 O4 95.00(9) . . ?
F8 Ni3 O2 92.09(9) . . ?
F8 Ni3 O32A 92.7(13) . . ?
O4 Ni3 F1 177.23(9) . . ?
O4 Ni3 O30 88.00(10) . . ?
O4 Ni3 O2 91.09(11) . . ?
O4 Ni3 O32A 86.4(9) . . ?
O2 Ni3 O30 87.22(11) . . ?
O2 Ni3 O32A 174.8(12) . . ?
O32A Ni3 O30 88.1(13) . . ?
F1 Ni1 F2 86.82(7) . . ?
F1 Ni1 O26 90.05(8) . . ?
F1 Ni1 O28 177.64(11) . . ?
F1 Ni1 O29 92.25(9) . . ?
F1 Ni1 O31A 85.3(4) . . ?
F2 Ni1 O26 91.75(8) . . ?
F2 Ni1 O28 91.13(9) . . ?
F2 Ni1 O31A 84.3(4) . . ?
O26 Ni1 O28 91.18(10) . . ?
O26 Ni1 O31A 174.0(4) . . ?
O28 Ni1 O31A 93.4(4) . . ?
O29 Ni1 F2 178.52(10) . . ?
O29 Ni1 O26 87.09(11) . . ?
O29 Ni1 O28 89.82(10) . . ?
O29 Ni1 O31A 96.8(4) . . ?
F8 Ni5 O1 91.29(9) . . ?
F7 Ni5 F8 88.34(7) . . ?
F7 Ni5 O1 89.74(9) . . ?
F7 Ni5 O5 92.21(9) . . ?
O5 Ni5 F8 88.73(9) . . ?
O5 Ni5 O1 178.05(11) . . ?
O7 Ni5 F8 178.79(11) . . ?
O7 Ni5 F7 91.49(9) . . ?
O7 Ni5 O1 87.51(11) . . ?
O7 Ni5 O5 92.47(12) . . ?
O3 Ni5 F8 92.18(9) . . ?
O3 Ni5 F7 179.39(10) . . ?
O3 Ni5 O1 90.55(13) . . ?
O3 Ni5 O5 87.49(13) . . ?
O3 Ni5 O7 87.99(11) . . ?
F3 Ni8 O18 87.64(10) . . ?
F3 Ni8 O21 91.09(9) . . ?
F3 Ni8 O23 93.34(10) . . ?
F3 Ni8 O20 179.26(10) . . ?
F4 Ni8 F3 88.00(8) . . ?
F4 Ni8 O18 90.58(9) . . ?
F4 Ni8 O21 91.43(11) . . ?
F4 Ni8 O23 176.61(11) . . ?
F4 Ni8 O20 92.40(10) . . ?
O21 Ni8 O18 177.58(12) . . ?
O21 Ni8 O23 91.66(14) . . ?
O23 Ni8 O18 86.36(13) . . ?
O20 Ni8 O18 92.97(13) . . ?
O20 Ni8 O21 88.29(12) . . ?
O20 Ni8 O23 86.29(12) . . ?
F5 Ni6 O12 89.74(9) . . ?
F5 Ni6 O10 179.11(10) . . ?
F5 Ni6 O13 89.49(9) . . ?
F5 Ni6 O15 92.78(9) . . ?
F6 Ni6 F5 88.46(8) . . ?
F6 Ni6 O12 93.68(9) . . ?
F6 Ni6 O10 90.97(10) . . ?
F6 Ni6 O13 90.21(10) . . ?
F6 Ni6 O15 178.72(10) . . ?
O12 Ni6 O13 176.02(11) . . ?
O12 Ni6 O15 86.02(11) . . ?
O10 Ni6 O12 90.98(10) . . ?
O10 Ni6 O13 89.82(10) . . ?
O10 Ni6 O15 87.79(11) . . ?
O15 Ni6 O13 90.12(11) . . ?
F4 Ni7 O17 91.64(9) . . ?
F4 Ni7 O14 89.06(11) . . ?
F4 Ni7 O16 178.58(11) . . ?
F4 Ni7 O19 91.21(11) . . ?
F5 Ni7 F4 88.79(8) . . ?
F5 Ni7 O17 89.27(11) . . ?
F5 Ni7 O14 91.01(10) . . ?
F5 Ni7 O16 92.01(11) . . ?
F5 Ni7 O19 179.06(12) . . ?
O17 Ni7 O19 91.67(14) . . ?
O14 Ni7 O17 179.26(14) . . ?
O14 Ni7 O19 88.06(14) . . ?
O16 Ni7 O17 87.20(13) . . ?
O16 Ni7 O14 92.10(14) . . ?
O16 Ni7 O19 88.02(13) . . ?
Cr2 F3 Cr8 122.80(9) . . ?
Ni2 F3 Ni8 122.80(9) . . ?
Cr1 F1 Cr3 125.35(9) . . ?
Ni1 F1 Ni3 125.35(9) . . ?
Cr3 F8 Cr5 120.97(9) . . ?
Ni3 F8 Ni5 120.97(9) . . ?
Cr2 F2 Cr1 122.50(9) . . ?
Ni2 F2 Ni1 122.50(9) . . ?
Cr4 F7 Cr5 119.27(9) . . ?
Ni4 F7 Ni5 119.27(9) . . ?
Cr8 F4 Cr7 123.03(9) . . ?
Ni8 F4 Ni7 123.03(9) . . ?
Cr7 F5 Cr6 123.44(10) . . ?
Ni7 F5 Ni6 123.44(10) . . ?
Cr6 F6 Cr4 121.46(9) . . ?
Ni6 F6 Ni4 121.46(9) . . ?
C51 O22 Cr2 133.1(2) . . ?
C51 O22 Ni2 133.1(2) . . ?
C61 O25 Cr2 130.0(2) . . ?
C61 O25 Ni2 130.0(2) . . ?
C21 O9 Cr4 132.6(2) . . ?
C21 O9 Ni4 132.6(2) . . ?
C61 O26 Cr1 136.0(2) . . ?
C61 O26 Ni1 136.0(2) . . ?
C76 O32 Cr3 134.6(9) . . ?
C71 O30 Cr3 133.7(2) . . ?
C71 O30 Ni3 133.7(2) . . ?
C56 O24 Cr2 136.6(2) . . ?
C56 O24 Ni2 136.6(2) . . ?
C66 O27 Cr2 136.4(2) . . ?
C66 O27 Ni2 136.4(2) . . ?
C26 O12 Cr6 135.4(2) . . ?
C26 O12 Ni6 135.4(2) . . ?
C6 O4 Cr3 135.1(2) . . ?
C6 O4 Ni3 135.1(2) . . ?
C11 O6 Cr4 135.3(2) . . ?
C11 O6 Ni4 135.3(2) . . ?
C21 O10 Cr6 127.9(2) . . ?
C21 O10 Ni6 127.9(2) . . ?
C31 O13 Cr6 130.2(2) . . ?
C31 O13 Ni6 130.2(2) . . ?
C66 O28 Cr1 130.0(2) . . ?
C66 O28 Ni1 130.0(2) . . ?
C1 O2 Cr3 133.5(2) . . ?
C1 O2 Ni3 133.5(2) . . ?
C26 O11 Cr4 123.8(2) . . ?
C26 O11 Ni4 123.8(2) . . ?
C1 O1 Cr5 133.7(2) . . ?
C1 O1 Ni5 133.7(2) . . ?
C71 O29 Cr1 133.9(2) . . ?
C71 O29 Ni1 133.9(2) . . ?
C16 O8 Cr4 130.7(2) . . ?
C16 O8 Ni4 130.7(2) . . ?
C36 O15 Cr6 134.7(2) . . ?
C36 O15 Ni6 134.7(2) . . ?
C41 O18 Cr8 133.4(2) . . ?
C41 O18 Ni8 133.4(2) . . ?
C11 O5 Cr5 129.6(2) . . ?
C11 O5 Ni5 129.6(2) . . ?
C16 O7 Cr5 135.2(2) . . ?
C16 O7 Ni5 135.2(2) . . ?
C76 O31 Cr1 130.0(4) . . ?
C51 O21 Cr8 135.7(2) . . ?
C51 O21 Ni8 135.7(2) . . ?
C41 O17 Cr7 135.1(2) . . ?
C41 O17 Ni7 135.1(2) . . ?
C56 O23 Cr8 133.1(2) . . ?
C56 O23 Ni8 133.1(2) . . ?
C31 O14 Cr7 136.5(3) . . ?
C31 O14 Ni7 136.5(3) . . ?
C46 O20 Cr8 135.7(2) . . ?
C46 O20 Ni8 135.7(2) . . ?
C36 O16 Cr7 130.9(3) . . ?
C36 O16 Ni7 130.9(3) . . ?
C6 O3 Cr5 134.8(2) . . ?
C6 O3 Ni5 134.8(2) . . ?
C46 O19 Cr7 133.4(3) . . ?
C46 O19 Ni7 133.4(3) . . ?
O25 C61 O26 125.1(3) . . ?
O25 C61 C62 118.7(5) . . ?
O25 C61 C62A 115.6(11) . . ?
O26 C61 C62 116.0(5) . . ?
O26 C61 C62A 118.7(11) . . ?
O24 C56 C57 117.2(3) . . ?
O23 C56 O24 125.1(3) . . ?
O23 C56 C57 117.7(3) . . ?
O27 C66 C67 117.1(3) . . ?
O28 C66 O27 125.1(3) . . ?
O28 C66 C67 117.7(3) . . ?
O2 C1 C2 115.9(3) . . ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 119.1(3) . . ?
O6 C11 C12 116.3(3) . . ?
O5 C11 O6 125.5(3) . . ?
O5 C11 C12 118.1(3) . . ?
O22 C51 O21 124.5(3) . . ?
O22 C51 C52 117.4(3) . . ?
O21 C51 C52 117.8(3) . . ?
O30 C71 O29 126.4(3) . . ?
O30 C71 C72 116.1(3) . . ?
O29 C71 C72 117.5(3) . . ?
O12 C26 C27 115.8(3) . . ?
O11 C26 O12 125.7(3) . . ?
O11 C26 C27 118.4(3) . . ?
O4 C6 C7 117.0(3) . . ?
O3 C6 O4 125.5(3) . . ?
O3 C6 C7 117.5(3) . . ?
O18 C41 O17 124.9(3) . . ?
O18 C41 C42 123.5(4) . . ?
O18 C41 C42A 97.6(9) . . ?
O17 C41 C42 111.6(4) . . ?
O17 C41 C42A 137.5(9) . . ?
O9 C21 O10 126.0(3) . . ?
O9 C21 C22 118.4(3) . . ?
O10 C21 C22 115.6(3) . . ?
O20 C46 C47 117.6(3) . . ?
O19 C46 O20 125.0(3) . . ?
O19 C46 C47 117.3(3) . . ?
O8 C16 C17 116.6(3) . . ?
O7 C16 O8 125.4(3) . . ?
O7 C16 C17 118.0(3) . . ?
O13 C31 O14 125.1(3) . . ?
O13 C31 C32 119.4(4) . . ?
O14 C31 C32 115.4(4) . . ?
C66 C67 C68 110.7(3) . . ?
C66 C67 C69 105.9(3) . . ?
C66 C67 C70 109.5(3) . . ?
C69 C67 C68 109.0(4) . . ?
C69 C67 C70 111.5(5) . . ?
C70 C67 C68 110.2(4) . . ?
O32 C76 C77 118.2(7) . . ?
O31 C76 O32 125.1(7) . . ?
O31 C76 C77 116.6(4) . . ?
O15 C36 C37 113.9(5) . . ?
O15 C36 C37A 122.9(5) . . ?
O16 C36 O15 125.2(3) . . ?
O16 C36 C37 120.3(5) . . ?
O16 C36 C37A 111.6(5) . . ?
C3 C2 C1 111.8(3) . . ?
C3 C2 C4 108.5(4) . . ?
C4 C2 C1 109.0(3) . . ?
C5 C2 C1 106.0(3) . . ?
C5 C2 C3 110.2(4) . . ?
C5 C2 C4 111.3(4) . . ?
C51 C52 C53 110.8(3) . . ?
C51 C52 C54 104.7(3) . . ?
C53 C52 C54 108.3(3) . . ?
C55 C52 C51 110.9(3) . . ?
C55 C52 C53 111.4(4) . . ?
C55 C52 C54 110.4(4) . . ?
C46 C47 C48 110.1(4) . . ?
C46 C47 C48A 104.0(7) . . ?
C49 C47 C46 106.8(4) . . ?
C49 C47 C48 104.8(5) . . ?
C50 C47 C46 109.9(5) . . ?
C50 C47 C48 110.0(6) . . ?
C50 C47 C49 115.1(7) . . ?
C49A C47 C46 110.4(8) . . ?
C49A C47 C50A 112.7(13) . . ?
C49A C47 C48A 114.3(14) . . ?
C50A C47 C46 109.0(7) . . ?
C50A C47 C48A 105.9(13) . . ?
C56 C57 C58 108.5(3) . . ?
C59 C57 C56 110.8(3) . . ?
C59 C57 C58 109.8(3) . . ?
C59 C57 C60 110.6(3) . . ?
C60 C57 C56 106.9(3) . . ?
C60 C57 C58 110.3(4) . . ?
C13 C12 C11 111.9(3) . . ?
C13 C12 C14 109.7(5) . . ?
C13 C12 C15 110.5(5) . . ?
C14 C12 C11 109.1(4) . . ?
C14 C12 C15 109.3(6) . . ?
C15 C12 C11 106.3(3) . . ?
C6 C7 C8 109.3(3) . . ?
C6 C7 C9 105.5(3) . . ?
C8 C7 C9 108.5(4) . . ?
C10 C7 C6 110.2(4) . . ?
C10 C7 C8 110.6(4) . . ?
C10 C7 C9 112.6(5) . . ?
C28 C27 C26 111.7(4) . . ?
C28 C27 C30 108.2(6) . . ?
C29 C27 C26 112.2(3) . . ?
C29 C27 C28 110.8(6) . . ?
C29 C27 C30 109.4(6) . . ?
C30 C27 C26 104.2(3) . . ?
C23 C22 C21 108.4(3) . . ?
C23 C22 C24 111.6(4) . . ?
C23 C22 C25 108.4(4) . . ?
C24 C22 C21 110.6(3) . . ?
C24 C22 C25 110.7(4) . . ?
C25 C22 C21 106.9(3) . . ?
C71 C72 C75 104.9(3) . . ?
C73 C72 C71 111.6(3) . . ?
C73 C72 C75 102.4(5) . . ?
C74 C72 C71 113.2(4) . . ?
C74 C72 C73 116.7(5) . . ?
C74 C72 C75 106.5(5) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 C19 113.1(5) . . ?
C18 C17 C20 109.5(4) . . ?
C19 C17 C16 108.6(4) . . ?
C19 C17 C20 107.8(5) . . ?
C20 C17 C16 110.5(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C31 C32 C34 108.6(4) . . ?
C31 C32 C35 106.7(3) . . ?
C33 C32 C31 110.7(4) . . ?
C33 C32 C34 110.4(4) . . ?
C33 C32 C35 111.2(5) . . ?
C35 C32 C34 109.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C62 C64 110.1(7) . . ?
C61 C62 C65 106.1(7) . . ?
C63 C62 C61 108.0(6) . . ?
C63 C62 C64 112.5(8) . . ?
C63 C62 C65 108.0(8) . . ?
C64 C62 C65 111.9(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C36 C37 C38 112.1(7) . . ?
C36 C37 C40 105.6(7) . . ?
C39 C37 C36 105.2(7) . . ?
C39 C37 C38 112.2(8) . . ?
C39 C37 C40 110.4(9) . . ?
C40 C37 C38 111.0(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C76 C77 C80 104.0(4) . . ?
C78 C77 C76 111.2(4) . . ?
C78 C77 C79 112.3(4) . . ?
C78 C77 C80 109.3(4) . . ?
C79 C77 C76 110.7(4) . . ?
C79 C77 C80 109.1(4) . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C41 C42 C44 106.1(5) . . ?
C43 C42 C41 110.0(5) . . ?
C43 C42 C44 108.1(7) . . ?
C43 C42 C45 112.5(8) . . ?
C45 C42 C41 108.6(6) . . ?
C45 C42 C44 111.3(7) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O33 Cu6 O35 89.48(12) . . ?
O33 Cu6 O36 175.94(12) . . ?
O33 Cu6 O34 92.21(13) . . ?
O33 Cu6 N1 89.69(12) . . ?
O36 Cu6 O35 86.64(12) . . ?
O34 Cu6 O35 83.91(12) . . ?
O34 Cu6 O36 88.56(13) . . ?
N1 Cu6 O35 104.44(12) . . ?
N1 Cu6 O36 90.13(12) . . ?
N1 Cu6 O34 171.47(13) . . ?
C103 S1 C104 103.7(2) . . ?
C81 O33 Cu6 124.3(3) . . ?
C86 O35 Cu6 119.6(3) . . ?
C89 O36 Cu6 127.0(3) . . ?
C84 O34 Cu6 122.9(3) . . ?
C96 N1 Cu6 128.9(2) . . ?
C94 N1 Cu6 125.2(2) . . ?
C94 N1 C96 105.8(3) . . ?
C95 N2 H2 125.7 . . ?
C94 N2 H2 125.7 . . ?
C94 N2 C95 108.6(3) . . ?
H3D N3 H3E 107.6 . . ?
C98 N3 H3D 108.7 . . ?
C98 N3 H3E 108.7 . . ?
C98 N3 C99 114.4(3) . . ?
C99 N3 H3D 108.7 . . ?
C99 N3 H3E 108.7 . . ?
N2 C95 C97 124.5(4) . . ?
N2 C95 C97A 111.8(10) . . ?
C96 C95 N2 105.4(3) . . ?
C96 C95 C97 129.7(5) . . ?
C96 C95 C97A 142.7(10) . . ?
N1 C96 H96 125.1 . . ?
C95 C96 N1 109.9(3) . . ?
C95 C96 H96 125.1 . . ?
O37 C91 C92 120.3(4) . . ?
O37 C91 C93 122.6(4) . . ?
C93 C91 C92 117.1(4) . . ?
O35 C86 C88 128.4(4) . . ?
O35 C86 C87 114.1(4) . . ?
C88 C86 C87 117.5(4) . . ?
N1 C94 H94 124.9 . . ?
N2 C94 N1 110.2(3) . . ?
N2 C94 H94 124.9 . . ?
C95 C97 H97A 109.0 . . ?
C95 C97 H97B 109.0 . . ?
C95 C97 C98 112.8(5) . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
N3 C98 C97 112.0(5) . . ?
N3 C98 H98A 109.2 . . ?
N3 C98 H98B 109.2 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C86 C88 H88 118.5 . . ?
C89 C88 C86 122.9(4) . . ?
C89 C88 H88 118.5 . . ?
O36 C89 C88 130.7(4) . . ?
O36 C89 C90 111.3(4) . . ?
C88 C89 C90 118.0(4) . . ?
N3 C99 H99A 109.3 . . ?
N3 C99 H99B 109.3 . . ?
N3 C99 C100 111.4(4) . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 H99A 109.3 . . ?
C100 C99 H99B 109.3 . . ?
O33 C81 C83 129.1(5) . . ?
O33 C81 C82 112.9(4) . . ?
C83 C81 C82 118.0(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O34 C84 C83 129.9(4) . . ?
O34 C84 C85 115.7(7) . . ?
O34 C84 C85A 104.9(8) . . ?
C83 C84 C85 114.4(7) . . ?
C83 C84 C85A 125.0(7) . . ?
F15 C87 F16 107.1(4) . . ?
F15 C87 F17 107.9(4) . . ?
F15 C87 C86 111.3(4) . . ?
F16 C87 C86 112.8(4) . . ?
F17 C87 F16 106.6(4) . . ?
F17 C87 C86 110.9(4) . . ?
C81 C83 C84 121.0(4) . . ?
C81 C83 H83 119.5 . . ?
C84 C83 H83 119.5 . . ?
F18 C90 C89 112.4(5) . . ?
F19 C90 F18 105.9(5) . . ?
F19 C90 C89 112.0(4) . . ?
F20 C90 F18 103.7(5) . . ?
F20 C90 F19 110.6(6) . . ?
F20 C90 C89 111.8(5) . . ?
F9 C82 F10 104.6(5) . . ?
F9 C82 C81 112.6(4) . . ?
F10 C82 C81 110.2(4) . . ?
F11 C82 F9 108.4(5) . . ?
F11 C82 F10 106.1(5) . . ?
F11 C82 C81 114.3(5) . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C102 C103 S1 124.48(19) . . ?
C102 C103 C105 120.0 . . ?
C105 C103 S1 115.44(19) . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 C99 119.5(3) . . ?
C106 C100 C99 120.2(3) . . ?
C106 C100 C101 120.0 . . ?
C100 C106 H106 120.0 . . ?
C105 C106 C100 120.0 . . ?
C105 C106 H106 120.0 . . ?
C103 C105 H105 120.0 . . ?
C106 C105 C103 120.0 . . ?
C106 C105 H105 120.0 . . ?
S1 C104 H10D 109.5 . . ?
S1 C104 H10E 109.5 . . ?
S1 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
F12 C85 F13 105.7(10) . . ?
F12 C85 C84 111.6(8) . . ?
F13 C85 C84 114.1(9) . . ?
F14 C85 F12 104.9(10) . . ?
F14 C85 F13 107.0(9) . . ?
F14 C85 C84 112.9(8) . . ?
O38 C107 C108 125.3(9) . . ?
O38 C107 C109 118.5(8) . . ?
C108 C107 C109 116.2(8) . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C95 C97A H97C 109.4 . . ?
C95 C97A H97D 109.4 . . ?
C95 C97A C98A 111.2(13) . . ?
H97C C97A H97D 108.0 . . ?
C98A C97A H97C 109.4 . . ?
C98A C97A H97D 109.4 . . ?
C97A C98A H98C 107.7 . . ?
C97A C98A H98D 107.7 . . ?
H98C C98A H98D 107.1 . . ?
N3A C98A C97A 118.3(13) . . ?
N3A C98A H98C 107.7 . . ?
N3A C98A H98D 107.7 . . ?
C98A N3A H3AA 108.6 . . ?
C98A N3A H3AB 108.6 . . ?
H3AA N3A H3AB 107.6 . . ?
C99A N3A C98A 114.5(11) . . ?
C99A N3A H3AA 108.6 . . ?
C99A N3A H3AB 108.6 . . ?
N3A C99A H99C 108.9 . . ?
N3A C99A H99D 108.9 . . ?
N3A C99A C110 113.5(11) . . ?
H99C C99A H99D 107.7 . . ?
C110 C99A H99C 108.9 . . ?
C110 C99A H99D 108.9 . . ?
C1B C1C C1D 120.0 . . ?
C1B C1C S1A 115.5(6) . . ?
C1D C1C S1A 124.4(6) . . ?
C1C C1B H1B 120.0 . . ?
C1C C1B C1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1B C1A C110 120.0 . . ?
C110 C1A H1A 120.0 . . ?
C1A C110 C99A 123.3(8) . . ?
C1E C110 C99A 116.4(8) . . ?
C1E C110 C1A 120.0 . . ?
C110 C1E H1E 120.0 . . ?
C1D C1E C110 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1C S1A C1F 99.6(7) . . ?
S1A C1F H1FA 109.5 . . ?
S1A C1F H1FB 109.5 . . ?
S1A C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O32A C76A C77A 116.4(19) . . ?
O32A C76A O31A 126(2) . . ?
O31A C76A C77A 117.3(12) . . ?
C76A C77A C79A 111.0(10) . . ?
C76A C77A C80A 103.2(11) . . ?
C78A C77A C76A 110.5(10) . . ?
C78A C77A C79A 109.5(11) . . ?
C78A C77A C80A 113.9(11) . . ?
C79A C77A C80A 108.5(11) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C76A O32A Ni3 135(3) . . ?
C76A O31A Ni1 127.9(11) . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
C36 C37A C40A 112.7(8) . . ?
C39A C37A C36 109.3(8) . . ?
C39A C37A C40A 107.8(11) . . ?
C39A C37A C38A 114.6(12) . . ?
C38A C37A C36 106.1(8) . . ?
C38A C37A C40A 106.4(11) . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C50A H50D 109.5 . . ?
C47 C50A H50E 109.5 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C61 C62A C65A 108.8(14) . . ?
C61 C62A C64A 112.3(17) . . ?
C63A C62A C61 107.3(15) . . ?
C63A C62A C65A 116(2) . . ?
C63A C62A C64A 107.0(17) . . ?
C64A C62A C65A 105.6(17) . . ?
C62A C65A H65D 109.5 . . ?
C62A C65A H65E 109.5 . . ?
C62A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62A C64A H64D 109.5 . . ?
C62A C64A H64E 109.5 . . ?
C62A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C42A C45A H45D 109.5 . . ?
C42A C45A H45E 109.5 . . ?
C42A C45A H45F 109.5 . . ?
C45A C42A C41 114.8(15) . . ?
C43A C42A C41 109.7(13) . . ?
C43A C42A C45A 105.8(17) . . ?
C43A C42A C44A 113.8(17) . . ?
C44A C42A C41 108.0(13) . . ?
C44A C42A C45A 104.8(16) . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
F14A C85A C84 121.1(12) . . ?
F14A C85A F12A 98.7(13) . . ?
F14A C85A F13A 108.6(12) . . ?
F12A C85A C84 107.3(11) . . ?
F13A C85A C84 111.6(11) . . ?
F13A C85A F12A 108.2(14) . . ?

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
Cr2 O22 C51 O21 12.9(5) . . . . ?
Cr2 O22 C51 C52 -161.2(2) . . . . ?
Cr2 O25 C61 O26 19.5(5) . . . . ?
Cr2 O25 C61 C62 -166.2(5) . . . . ?
Cr2 O24 C56 O23 6.2(6) . . . . ?
Cr2 O24 C56 C57 -173.1(3) . . . . ?
Cr2 O27 C66 O28 25.5(6) . . . . ?
Cr2 O27 C66 C67 -157.6(3) . . . . ?
Cr4 O9 C21 O10 26.7(5) . . . . ?
Cr4 O9 C21 C22 -154.2(2) . . . . ?
Cr4 O6 C11 O5 2.4(6) . . . . ?
Cr4 O6 C11 C12 -176.4(3) . . . . ?
Cr4 O11 C26 O12 36.1(5) . . . . ?
Cr4 O11 C26 C27 -139.3(3) . . . . ?
Cr4 O8 C16 O7 -1.8(6) . . . . ?
Cr4 O8 C16 C17 176.8(3) . . . . ?
Cr3 O32 C76 O31 23.5(19) . . . . ?
Cr3 O32 C76 C77 -152.3(9) . . . . ?
Cr3 O30 C71 O29 -3.4(6) . . . . ?
Cr3 O30 C71 C72 179.5(3) . . . . ?
Cr3 O4 C6 O3 4.9(6) . . . . ?
Cr3 O4 C6 C7 -174.5(3) . . . . ?
Cr3 O2 C1 O1 24.5(5) . . . . ?
Cr3 O2 C1 C2 -153.7(3) . . . . ?
Cr1 O26 C61 O25 10.9(5) . . . . ?
Cr1 O26 C61 C62 -163.6(5) . . . . ?
Cr1 O28 C66 O27 2.8(5) . . . . ?
Cr1 O28 C66 C67 -174.0(3) . . . . ?
Cr1 O29 C71 O30 -13.9(6) . . . . ?
Cr1 O29 C71 C72 163.2(3) . . . . ?
Cr1 O31 C76 O32 -33.1(11) . . . . ?
Cr1 O31 C76 C77 142.8(4) . . . . ?
Cr5 O1 C1 O2 -16.9(5) . . . . ?
Cr5 O1 C1 C2 161.3(2) . . . . ?
Cr5 O5 C11 O6 -27.3(5) . . . . ?
Cr5 O5 C11 C12 151.5(3) . . . . ?
Cr5 O7 C16 O8 -23.6(6) . . . . ?
Cr5 O7 C16 C17 157.8(3) . . . . ?
Cr5 O3 C6 O4 2.9(6) . . . . ?
Cr5 O3 C6 C7 -177.7(3) . . . . ?
Cr8 O18 C41 O17 -0.6(6) . . . . ?
Cr8 O18 C41 C42 -178.8(4) . . . . ?
Cr8 O21 C51 O22 -0.5(6) . . . . ?
Cr8 O21 C51 C52 173.6(3) . . . . ?
Cr8 O23 C56 O24 5.7(6) . . . . ?
Cr8 O23 C56 C57 -175.1(3) . . . . ?
Cr8 O20 C46 O19 -13.2(6) . . . . ?
Cr8 O20 C46 C47 167.2(3) . . . . ?
Cr6 O12 C26 O11 1.2(5) . . . . ?
Cr6 O12 C26 C27 176.7(2) . . . . ?
Cr6 O10 C21 O9 13.0(5) . . . . ?
Cr6 O10 C21 C22 -166.0(2) . . . . ?
Cr6 O13 C31 O14 -13.3(6) . . . . ?
Cr6 O13 C31 C32 168.1(3) . . . . ?
Cr6 O15 C36 O16 -20.3(7) . . . . ?
Cr6 O15 C36 C37 169.1(4) . . . . ?
Cr7 O17 C41 O18 -17.8(6) . . . . ?
Cr7 O17 C41 C42 160.6(4) . . . . ?
Cr7 O14 C31 O13 -11.9(6) . . . . ?
Cr7 O14 C31 C32 166.7(3) . . . . ?
Cr7 O16 C36 O15 -9.1(7) . . . . ?
Cr7 O16 C36 C37 160.9(5) . . . . ?
Cr7 O19 C46 O20 -2.5(6) . . . . ?
Cr7 O19 C46 C47 177.1(3) . . . . ?
Ni2 O22 C51 O21 12.9(5) . . . . ?
Ni2 O22 C51 C52 -161.2(2) . . . . ?
Ni2 O25 C61 O26 19.5(5) . . . . ?
Ni2 O25 C61 C62A -150.9(10) . . . . ?
Ni2 O24 C56 O23 6.2(6) . . . . ?
Ni2 O24 C56 C57 -173.1(3) . . . . ?
Ni2 O27 C66 O28 25.5(6) . . . . ?
Ni2 O27 C66 C67 -157.6(3) . . . . ?
Ni4 O9 C21 O10 26.7(5) . . . . ?
Ni4 O9 C21 C22 -154.2(2) . . . . ?
Ni4 O6 C11 O5 2.4(6) . . . . ?
Ni4 O6 C11 C12 -176.4(3) . . . . ?
Ni4 O11 C26 O12 36.1(5) . . . . ?
Ni4 O11 C26 C27 -139.3(3) . . . . ?
Ni4 O8 C16 O7 -1.8(6) . . . . ?
Ni4 O8 C16 C17 176.8(3) . . . . ?
Ni3 O30 C71 O29 -3.4(6) . . . . ?
Ni3 O30 C71 C72 179.5(3) . . . . ?
Ni3 O4 C6 O3 4.9(6) . . . . ?
Ni3 O4 C6 C7 -174.5(3) . . . . ?
Ni3 O2 C1 O1 24.5(5) . . . . ?
Ni3 O2 C1 C2 -153.7(3) . . . . ?
Ni1 O26 C61 O25 10.9(5) . . . . ?
Ni1 O26 C61 C62A -179.0(10) . . . . ?
Ni1 O28 C66 O27 2.8(5) . . . . ?
Ni1 O28 C66 C67 -174.0(3) . . . . ?
Ni1 O29 C71 O30 -13.9(6) . . . . ?
Ni1 O29 C71 C72 163.2(3) . . . . ?
Ni5 O1 C1 O2 -16.9(5) . . . . ?
Ni5 O1 C1 C2 161.3(2) . . . . ?
Ni5 O5 C11 O6 -27.3(5) . . . . ?
Ni5 O5 C11 C12 151.5(3) . . . . ?
Ni5 O7 C16 O8 -23.6(6) . . . . ?
Ni5 O7 C16 C17 157.8(3) . . . . ?
Ni5 O3 C6 O4 2.9(6) . . . . ?
Ni5 O3 C6 C7 -177.7(3) . . . . ?
Ni8 O18 C41 O17 -0.6(6) . . . . ?
Ni8 O18 C41 C42A -179.9(7) . . . . ?
Ni8 O21 C51 O22 -0.5(6) . . . . ?
Ni8 O21 C51 C52 173.6(3) . . . . ?
Ni8 O23 C56 O24 5.7(6) . . . . ?
Ni8 O23 C56 C57 -175.1(3) . . . . ?
Ni8 O20 C46 O19 -13.2(6) . . . . ?
Ni8 O20 C46 C47 167.2(3) . . . . ?
Ni6 O12 C26 O11 1.2(5) . . . . ?
Ni6 O12 C26 C27 176.7(2) . . . . ?
Ni6 O10 C21 O9 13.0(5) . . . . ?
Ni6 O10 C21 C22 -166.0(2) . . . . ?
Ni6 O13 C31 O14 -13.3(6) . . . . ?
Ni6 O13 C31 C32 168.1(3) . . . . ?
Ni6 O15 C36 O16 -20.3(7) . . . . ?
Ni6 O15 C36 C37A 153.1(6) . . . . ?
Ni7 O17 C41 O18 -17.8(6) . . . . ?
Ni7 O17 C41 C42A 161.2(10) . . . . ?
Ni7 O14 C31 O13 -11.9(6) . . . . ?
Ni7 O14 C31 C32 166.7(3) . . . . ?
Ni7 O16 C36 O15 -9.1(7) . . . . ?
Ni7 O16 C36 C37A 176.8(6) . . . . ?
Ni7 O19 C46 O20 -2.5(6) . . . . ?
Ni7 O19 C46 C47 177.1(3) . . . . ?
F1 Ni3 O32A C76A 7(4) . . . . ?
F8 Ni3 O32A C76A -81(4) . . . . ?
O22 C51 C52 C53 -26.7(4) . . . . ?
O22 C51 C52 C54 89.8(4) . . . . ?
O22 C51 C52 C55 -151.0(4) . . . . ?
O25 C61 C62 C63 128.9(7) . . . . ?
O25 C61 C62 C64 5.7(10) . . . . ?
O25 C61 C62 C65 -115.5(7) . . . . ?
O25 C61 C62A C65A 58.8(19) . . . . ?
O25 C61 C62A C63A -67.4(19) . . . . ?
O25 C61 C62A C64A 175.3(14) . . . . ?
O9 C21 C22 C23 126.2(4) . . . . ?
O9 C21 C22 C24 3.5(5) . . . . ?
O9 C21 C22 C25 -117.1(4) . . . . ?
O26 C61 C62 C63 -56.2(9) . . . . ?
O26 C61 C62 C64 -179.4(6) . . . . ?
O26 C61 C62 C65 59.4(7) . . . . ?
O26 C61 C62A C65A -112.2(17) . . . . ?
O26 C61 C62A C63A 121.6(18) . . . . ?
O26 C61 C62A C64A 4(2) . . . . ?
O32 C76 C77 C78 -28.3(10) . . . . ?
O32 C76 C77 C79 -153.9(9) . . . . ?
O32 C76 C77 C80 89.1(9) . . . . ?
O30 Ni3 O32A C76A 96(4) . . . . ?
O30 C71 C72 C73 -23.1(5) . . . . ?
O30 C71 C72 C74 -157.2(5) . . . . ?
O30 C71 C72 C75 87.1(4) . . . . ?
O24 C56 C57 C58 49.0(4) . . . . ?
O24 C56 C57 C59 169.6(3) . . . . ?
O24 C56 C57 C60 -69.9(4) . . . . ?
O27 C66 C67 C68 25.5(5) . . . . ?
O27 C66 C67 C69 -92.4(4) . . . . ?
O27 C66 C67 C70 147.2(4) . . . . ?
O12 C26 C27 C28 26.7(6) . . . . ?
O12 C26 C27 C29 151.8(6) . . . . ?
O12 C26 C27 C30 -89.9(5) . . . . ?
O4 Ni3 O32A C76A -176(4) . . . . ?
O4 C6 C7 C8 -153.5(4) . . . . ?
O4 C6 C7 C9 90.1(4) . . . . ?
O4 C6 C7 C10 -31.8(6) . . . . ?
O6 C11 C12 C13 -174.4(4) . . . . ?
O6 C11 C12 C14 -52.8(5) . . . . ?
O6 C11 C12 C15 64.9(6) . . . . ?
O10 C21 C22 C23 -54.7(5) . . . . ?
O10 C21 C22 C24 -177.4(4) . . . . ?
O10 C21 C22 C25 62.0(5) . . . . ?
O13 C31 C32 C33 -16.7(6) . . . . ?
O13 C31 C32 C34 -138.1(4) . . . . ?
O13 C31 C32 C35 104.4(5) . . . . ?
O28 C66 C67 C68 -157.4(4) . . . . ?
O28 C66 C67 C69 84.6(4) . . . . ?
O28 C66 C67 C70 -35.8(5) . . . . ?
O2 C1 C2 C3 -174.1(4) . . . . ?
O2 C1 C2 C4 -54.1(4) . . . . ?
O2 C1 C2 C5 65.8(5) . . . . ?
O11 C26 C27 C28 -157.4(5) . . . . ?
O11 C26 C27 C29 -32.3(6) . . . . ?
O11 C26 C27 C30 86.0(5) . . . . ?
O1 C1 C2 C3 7.6(5) . . . . ?
O1 C1 C2 C4 127.5(4) . . . . ?
O1 C1 C2 C5 -112.5(4) . . . . ?
O29 C71 C72 C73 159.5(4) . . . . ?
O29 C71 C72 C74 25.4(6) . . . . ?
O29 C71 C72 C75 -90.3(4) . . . . ?
O8 C16 C17 C18 -72.6(5) . . . . ?
O8 C16 C17 C19 50.0(5) . . . . ?
O8 C16 C17 C20 168.1(4) . . . . ?
O15 C36 C37 C38 -18.1(10) . . . . ?
O15 C36 C37 C39 -140.4(7) . . . . ?
O15 C36 C37 C40 102.8(8) . . . . ?
O15 C36 C37A C39A -76.7(11) . . . . ?
O15 C36 C37A C40A 163.4(8) . . . . ?
O15 C36 C37A C38A 47.3(13) . . . . ?
O18 C41 C42 C43 -125.7(6) . . . . ?
O18 C41 C42 C44 117.6(6) . . . . ?
O18 C41 C42 C45 -2.1(9) . . . . ?
O18 C41 C42A C45A 27.2(15) . . . . ?
O18 C41 C42A C43A -91.8(17) . . . . ?
O18 C41 C42A C44A 143.7(15) . . . . ?
O5 C11 C12 C13 6.8(6) . . . . ?
O5 C11 C12 C14 128.3(5) . . . . ?
O5 C11 C12 C15 -113.9(5) . . . . ?
O7 C16 C17 C18 106.1(4) . . . . ?
O7 C16 C17 C19 -131.3(5) . . . . ?
O7 C16 C17 C20 -13.2(6) . . . . ?
O31 C76 C77 C78 155.4(5) . . . . ?
O31 C76 C77 C79 29.9(7) . . . . ?
O31 C76 C77 C80 -87.1(6) . . . . ?
O21 C51 C52 C53 158.8(3) . . . . ?
O21 C51 C52 C54 -84.7(4) . . . . ?
O21 C51 C52 C55 34.5(5) . . . . ?
O17 C41 C42 C43 55.9(7) . . . . ?
O17 C41 C42 C44 -60.8(6) . . . . ?
O17 C41 C42 C45 179.5(7) . . . . ?
O17 C41 C42A C45A -151.9(13) . . . . ?
O17 C41 C42A C43A 89.1(18) . . . . ?
O17 C41 C42A C44A -35(2) . . . . ?
O23 C56 C57 C58 -130.3(4) . . . . ?
O23 C56 C57 C59 -9.7(5) . . . . ?
O23 C56 C57 C60 110.8(4) . . . . ?
O14 C31 C32 C33 164.6(4) . . . . ?
O14 C31 C32 C34 43.3(5) . . . . ?
O14 C31 C32 C35 -74.3(6) . . . . ?
O20 C46 C47 C48 5.8(6) . . . . ?
O20 C46 C47 C49 -107.4(6) . . . . ?
O20 C46 C47 C50 127.1(7) . . . . ?
O20 C46 C47 C49A -53.0(12) . . . . ?
O20 C46 C47 C50A -177.4(11) . . . . ?
O20 C46 C47 C48A 70.0(11) . . . . ?
O16 C36 C37 C38 170.8(7) . . . . ?
O16 C36 C37 C39 48.5(10) . . . . ?
O16 C36 C37 C40 -68.3(9) . . . . ?
O16 C36 C37A C39A 97.5(10) . . . . ?
O16 C36 C37A C40A -22.4(11) . . . . ?
O16 C36 C37A C38A -138.5(10) . . . . ?
O3 C6 C7 C8 27.1(5) . . . . ?
O3 C6 C7 C9 -89.3(4) . . . . ?
O3 C6 C7 C10 148.8(5) . . . . ?
O19 C46 C47 C48 -173.8(5) . . . . ?
O19 C46 C47 C49 73.0(6) . . . . ?
O19 C46 C47 C50 -52.5(8) . . . . ?
O19 C46 C47 C49A 127.4(12) . . . . ?
O19 C46 C47 C50A 3.0(11) . . . . ?
O19 C46 C47 C48A -109.6(11) . . . . ?
Cu6 O33 C81 C83 6.3(7) . . . . ?
Cu6 O33 C81 C82 -172.9(3) . . . . ?
Cu6 O35 C86 C88 -22.2(6) . . . . ?
Cu6 O35 C86 C87 160.7(3) . . . . ?
Cu6 O36 C89 C88 6.0(6) . . . . ?
Cu6 O36 C89 C90 -171.9(3) . . . . ?
Cu6 O34 C84 C83 -2.2(7) . . . . ?
Cu6 O34 C84 C85 176.2(6) . . . . ?
Cu6 O34 C84 C85A -177.5(7) . . . . ?
Cu6 N1 C96 C95 -178.9(3) . . . . ?
Cu6 N1 C94 N2 179.2(2) . . . . ?
S1 C103 C102 C101 -176.5(3) . . . . ?
S1 C103 C105 C106 176.8(3) . . . . ?
O33 C81 C83 C84 0.5(8) . . . . ?
O33 C81 C82 F9 -43.9(6) . . . . ?
O33 C81 C82 F10 72.5(5) . . . . ?
O33 C81 C82 F11 -168.2(5) . . . . ?
O35 C86 C88 C89 6.4(7) . . . . ?
O35 C86 C87 F15 76.9(5) . . . . ?
O35 C86 C87 F16 -162.7(4) . . . . ?
O35 C86 C87 F17 -43.2(5) . . . . ?
O36 C89 C90 F18 -155.8(4) . . . . ?
O36 C89 C90 F19 -36.7(7) . . . . ?
O36 C89 C90 F20 88.1(6) . . . . ?
O34 C84 C83 C81 -2.8(9) . . . . ?
O34 C84 C85 F12 53.7(12) . . . . ?
O34 C84 C85 F13 173.4(8) . . . . ?
O34 C84 C85 F14 -64.2(12) . . . . ?
O34 C84 C85A F14A -27.6(17) . . . . ?
O34 C84 C85A F12A 84.2(12) . . . . ?
O34 C84 C85A F13A -157.4(12) . . . . ?
N2 C95 C96 N1 0.0(4) . . . . ?
N2 C95 C97 C98 -53.2(9) . . . . ?
N2 C95 C97A C98A -70(2) . . . . ?
N3 C99 C100 C101 108.1(4) . . . . ?
N3 C99 C100 C106 -78.1(4) . . . . ?
C95 N2 C94 N1 -0.6(4) . . . . ?
C95 C97 C98 N3 146.5(6) . . . . ?
C95 C97A C98A N3A 175.5(14) . . . . ?
C96 N1 C94 N2 0.5(4) . . . . ?
C96 C95 C97 C98 134.9(6) . . . . ?
C96 C95 C97A C98A 107.0(14) . . . . ?
C86 C88 C89 O36 4.8(7) . . . . ?
C86 C88 C89 C90 -177.3(4) . . . . ?
C94 N1 C96 C95 -0.3(4) . . . . ?
C94 N2 C95 C96 0.4(4) . . . . ?
C94 N2 C95 C97 -173.2(5) . . . . ?
C94 N2 C95 C97A 178.6(11) . . . . ?
C97 C95 C96 N1 173.0(5) . . . . ?
C98 N3 C99 C100 175.0(4) . . . . ?
C88 C86 C87 F15 -100.6(5) . . . . ?
C88 C86 C87 F16 19.8(6) . . . . ?
C88 C86 C87 F17 139.3(4) . . . . ?
C88 C89 C90 F18 25.9(6) . . . . ?
C88 C89 C90 F19 145.0(5) . . . . ?
C88 C89 C90 F20 -90.2(6) . . . . ?
C99 N3 C98 C97 173.7(5) . . . . ?
C99 C100 C106 C105 -173.7(4) . . . . ?
C87 C86 C88 C89 -176.5(4) . . . . ?
C83 C81 C82 F9 136.9(5) . . . . ?
C83 C81 C82 F10 -106.8(5) . . . . ?
C83 C81 C82 F11 12.6(7) . . . . ?
C83 C84 C85 F12 -127.6(9) . . . . ?
C83 C84 C85 F13 -7.9(12) . . . . ?
C83 C84 C85 F14 114.5(10) . . . . ?
C83 C84 C85A F14A 156.8(12) . . . . ?
C83 C84 C85A F12A -91.3(13) . . . . ?
C83 C84 C85A F13A 27.1(18) . . . . ?
C82 C81 C83 C84 179.6(5) . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C103 C105 C106 0.0 . . . . ?
C102 C101 C100 C99 173.8(4) . . . . ?
C102 C101 C100 C106 0.0 . . . . ?
C101 C100 C106 C105 0.0 . . . . ?
C100 C106 C105 C103 0.0 . . . . ?
C105 C103 C102 C101 0.0 . . . . ?
C104 S1 C103 C102 1.4(4) . . . . ?
C104 S1 C103 C105 -175.3(3) . . . . ?
C85 C84 C83 C81 178.8(7) . . . . ?
C97A C95 C96 N1 -177.3(16) . . . . ?
C97A C98A N3A C99A -52(2) . . . . ?
C98A N3A C99A C110 -165.3(11) . . . . ?
N3A C99A C110 C1A -83.6(12) . . . . ?
N3A C99A C110 C1E 102.3(11) . . . . ?
C99A C110 C1E C1D 174.3(10) . . . . ?
C1C C1B C1A C110 0.0 . . . . ?
C1B C1C C1D C1E 0.0 . . . . ?
C1B C1C S1A C1F 178.7(10) . . . . ?
C1B C1A C110 C99A -173.9(11) . . . . ?
C1B C1A C110 C1E 0.0 . . . . ?
C1A C110 C1E C1D 0.0 . . . . ?
C110 C1E C1D C1C 0.0 . . . . ?
C1D C1C C1B C1A 0.0 . . . . ?
C1D C1C S1A C1F 2.6(12) . . . . ?
S1A C1C C1B C1A -176.3(10) . . . . ?
S1A C1C C1D C1E 175.9(10) . . . . ?
C77A C76A O32A Ni3 161(3) . . . . ?
C77A C76A O31A Ni1 161.7(10) . . . . ?
O32A C76A C77A C78A -64(3) . . . . ?
O32A C76A C77A C79A 174(3) . . . . ?
O32A C76A C77A C80A 58(3) . . . . ?
O32A C76A O31A Ni1 -22(3) . . . . ?
O31A C76A C77A C78A 111.9(14) . . . . ?
O31A C76A C77A C79A -9.8(18) . . . . ?
O31A C76A C77A C80A -125.9(14) . . . . ?
O31A C76A O32A Ni3 -15(6) . . . . ?
C85A C84 C83 C81 171.7(9) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw398
_database_code_depnum_ccdc_archive 'CCDC 2057530'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_lrepw398            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
Crystals diffracted to 1 Armstrong of resolution so the data was 
trimmed accordingly 
;
_vrf_PLAT029_lrepw398            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: 
Data was collected as orthorhombic. 
;
_vrf_PLAT341_lrepw398            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02169 Ang.  
RESPONSE: 
Large amount of disordered pivalate ligands decreased the C-C bond 
precision
;
# end Validation Reply Form

_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C80 H138 Cr6.28 F8 Ni O32), C40 H40 Cu F12 N4 O4 S2, 4(C H2 Cl2), 2(C0.509 H1.018 Cl0.982), 2(C0.491 H0.982 Cl1.018)'
_chemical_formula_sum            'C206 H328 Cl12 Cr12.56 Cu F28 N4 Ni2 O68 S2'
_chemical_formula_weight         5804.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.4253(11)
_cell_length_b                   30.2613(12)
_cell_length_c                   23.6931(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.912(5)
_cell_angle_gamma                90
_cell_volume                     14642.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      46.2620
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6021
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53536
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 133.00   1.00    6.00    --   44.70  10.00 -90.00  115
  2  ω    -45.00   2.00   1.00    6.00    --   44.70  10.00 -90.00   47
  3  ω    -26.00  72.00   1.00    6.00    --   44.70   0.00 120.00   98
  4  ω     81.00 132.00   1.00    6.00    --   44.70   0.00 120.00   51
  5  ω    103.00 129.00   1.00   12.00    --  108.20  40.00 -90.00   26
  6  ω    156.00 198.00   1.00   12.00    --  108.20  30.00  90.00   42
  7  ω     19.00 143.00   1.00   12.00    --  108.20  30.00  90.00  124
  8  ω     25.00  52.00   1.00   12.00    --  108.20  40.00-120.00   27
  9  ω    105.00 155.00   1.00   12.00    --  108.20  40.00-120.00   50
 10  ω     21.00  48.00   1.00   12.00    --  108.20  40.00 -90.00   27
 11  ω     19.00 147.00   1.00   12.00    --  108.20  30.00  60.00  128
 12  ω     29.00 197.00   1.00   12.00    --  108.20  50.00 150.00  168
;
_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      0.0426016000
_diffrn_orient_matrix_UB_12      0.0400842000
_diffrn_orient_matrix_UB_13      0.0168189000
_diffrn_orient_matrix_UB_21      0.0556258000
_diffrn_orient_matrix_UB_22      -0.0175612000
_diffrn_orient_matrix_UB_23      -0.0370366000
_diffrn_orient_matrix_UB_31      -0.0280207000
_diffrn_orient_matrix_UB_32      0.0260023000
_diffrn_orient_matrix_UB_33      -0.0507224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8043
_reflns_number_total             14501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1763
_refine_ls_number_reflns         14501
_refine_ls_number_restraints     975
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0919
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All S(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
3. Restrained distances
 Cl8-Cl7
 2.6 with sigma of 0.02
 Cl9-C105 = Cl-C105
 1.7 with sigma of 0.02
 ClA-Cl9A
 2.6 with sigma of 0.02
 ClA-C108 = Cl9A-C108
 1.7 with sigma of 0.02
 Cl2-C103 \\sim Cl6-C101 \\sim Cl5-C103 \\sim Cl1-C101 \\sim Cl3-C102 \\sim
Cl4-C102 \\sim Cl7-C104 ~
 Cl8-C104
 with sigma of 0.02
 Cl8-Cl7 \\sim Cl3-Cl4
 with sigma of 0.02
 Cl9-C105 \\sim Cl9A-C108 \\sim ClA-C108 \\sim Cl-C105
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C87-C90 \\sim C87A-C90A
 with sigma of 0.02
 C93-C94 \\sim C93A-C94A
 with sigma of 0.04
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.02
 C36-C39 \\sim C36-C39A
 with sigma of 0.04
 C88-C89 \\sim C88A-C89A
 with sigma of 0.04
 C31-C33 \\sim C31-C33A
 with sigma of 0.04
 C31-C34 \\sim C31-C34A
 with sigma of 0.04
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C36-C37 \\sim C36-C37A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C92-C94 \\sim C92A-C94A
 with sigma of 0.02
 C87-C88 \\sim C87A-C88A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 C86-C89 \\sim C86-C89A
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C91-C92 \\sim C91-C92A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C92-C93 \\sim C92A-C93A
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 C92-C95 \\sim C92A-C95A
 with sigma of 0.02
 F6-C4 \\sim F6A-C4
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C91-C93 \\sim C91-C93A
 with sigma of 0.04
 C91-C95 \\sim C91-C95A
 with sigma of 0.04
 C36-C38 \\sim C36-C38A
 with sigma of 0.04
 C93-C95 \\sim C93A-C95A
 with sigma of 0.04
 C36-C40 \\sim C36-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C71-C72 \\sim C71-C72A
 with sigma of 0.02
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C72-C74 \\sim C72A-C74A
 with sigma of 0.02
 C72-C75 \\sim C72A-C75A
 with sigma of 0.02
 C91-C94 \\sim C91-C94A
 with sigma of 0.04
 C94-C95 \\sim C94A-C95A
 with sigma of 0.04
 C86-C87 \\sim C86-C87A
 with sigma of 0.02
 C87-C89 \\sim C87A-C89A
 with sigma of 0.02
 C71-C73 \\sim C71-C73A
 with sigma of 0.04
 C71-C74 \\sim C71-C74A
 with sigma of 0.04
 C71-C75 \\sim C71-C75A
 with sigma of 0.04
 C86-C88 \\sim C86-C88A
 with sigma of 0.04
 C86-C90 \\sim C86-C90A
 with sigma of 0.04
 C73-C74 \\sim C73A-C74A
 with sigma of 0.04
 C73-C75 \\sim C73A-C75A
 with sigma of 0.04
 C88-C90 \\sim C88A-C90A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C89-C90 \\sim C89A-C90A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 F6-C5 \\sim F6A-C5A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.02
 C57-C60 \\sim C57-C60A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-C4 \\sim F4A-C4
 with sigma of 0.04
 F5-C4 \\sim F5A-C4
 with sigma of 0.04
 C5-C3 \\sim C3-C5A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl9A \\sim C108 \\sim ClA \\sim C105 \\sim Cl9 \\sim Cl: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C5A \\sim C5: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
C40A \\sim C40 \\sim C38A \\sim C38 \\sim C39A \\sim C39 \\sim C37A \\sim C37:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C101 \\sim C103 \\sim Cl5 \\sim Cl6 \\sim Cl2 \\sim Cl1: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C93 \\sim C93A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C17 \\sim C19 \\sim C106 \\sim C20 \\sim C16 \\sim C15 \\sim S18: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
5. Rigid body (RIGU) restrains
 C3, Cu1, O1, O2, N1, C1, C4, C6, C10, C2, C5, C7, C9, F1, F2, F3, F4, F5, F6,
 C8, C11, C12, C13, N2, C14, C15, C16, C20, C17, C106, C19, S18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F5, F6, C5, C5A, F4A, F6A, F5A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C39, C40, C37A, C39A, C38, C38A, C40A, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60, C59A, C58A, C60A, C56
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C92, C93, C94, C95, C92A, C93A, C94A, C95A, C91
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C32, C33, C34, C35, C32A, C35A, C33A, C34A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C34, C35, C32A, C35A, C33A, C34A, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C87, C88, C89, C90, C87A, C89A, C88A, C90A, C86, O30, O29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C38, C39, C40, C37A, C38A, C40A, C39A, C36, O9, O10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C74A, C75, C75A, C72A, C73A, C73, C74, C71, O24, O23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C25, C22, C24, C23, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Cl7)=Sof(Cl8)=Sof(C104)=Sof(H10J)=Sof(H10K)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C102)=Sof(H10H)=Sof(H10I)=FVAR(1)
 Sof(Cl2)=Sof(Cl5)=Sof(C103)=Sof(H10F)=Sof(H10G)=1-FVAR(2)
 Sof(Cl1)=Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(Cl6)=FVAR(2)
 Sof(ClA)=Sof(C105)=Sof(H10L)=Sof(H10M)=Sof(Cl9A)=1-FVAR(3)
 Sof(Cl9)=Sof(Cl)=Sof(C108)=Sof(H10N)=Sof(H10O)=FVAR(3)
 Sof(C32A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(4)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
 Sof(C92A)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=
 Sof(H94E)=Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(5)
 Sof(C92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(5)
 Sof(C74A)=Sof(C72A)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C73A)=1-FVAR(6)
 Sof(C72)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(6)
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(7)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(7)
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(8)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(8)
 Sof(C87A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C88A)=Sof(H88D)=
 Sof(H88E)=Sof(H88F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(9)
 Sof(C87)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=
 Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(9)
 Sof(C5A)=Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(10)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C5)=FVAR(10)
 Fixed Sof: Ni1(0.125) Ni7(0.125) Ni8(0.125) Ni6(0.125) Ni2(0.125) Ni5(0.125)
 Ni4(0.125) Ni3(0.125) Cr1(0.785) Cr7(0.785) Cr8(0.785) Cr6(0.785) Cr2(0.785)
 Cr5(0.785) Cr4(0.785) Cr3(0.785)
7.a Riding coordinates:
 S18(H18)
7.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C12(H12A,H12B), C11(H11A,H11B), C14(H14A,H14B),
 C101(H10D,H10E), C102(H10H,H10I), C103(H10F,H10G), C104(H10J,H10K), C108(H10N,
 H10O), C105(H10L,H10M)
7.c Me refined with riding coordinates:
 C43(H43A,H43B,H43C), C98(H98A,H98B,H98C), C28(H28A,H28B,H28C), C78(H78A,H78B,
 H78C), C68(H68A,H68B,H68C), C33(H33A,H33B,H33C), C53(H53A,H53B,H53C), C44(H44A,
 H44B,H44C), C63(H63A,H63B,H63C), C58(H58A,H58B,H58C), C99(H99A,H99B,H99C),
 C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C64(H64A,H64B,H64C), C100(H10A,H10B,
 H10C), C29(H29A,H29B,H29C), C69(H69A,H69B,H69C), C54(H54A,H54B,H54C), C79(H79A,
 H79B,H79C), C55(H55A,H55B,H55C), C30(H30A,H30B,H30C), C88(H88A,H88B,H88C),
 C70(H70A,H70B,H70C), C38(H38A,H38B,H38C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C49(H49A,H49B,H49C), C80(H80A,H80B,H80C), C23(H23A,H23B,H23C), C65(H65A,
 H65B,H65C), C50(H50A,H50B,H50C), C85(H85A,H85B,H85C), C24(H24A,H24B,H24C),
 C93(H93A,H93B,H93C), C39(H39A,H39B,H39C), C89(H89A,H89B,H89C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C90(H90A,H90B,H90C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C59(H59A,H59B,H59C), C94(H94A,H94B,H94C), C60(H60A,H60B,H60C),
 C95(H95A,H95B,H95C), C75(H75A,H75B,H75C), C35A(H35D,H35E,H35F), C33A(H33D,H33E,
 H33F), C34A(H34D,H34E,H34F), C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F),
 C95A(H95D,H95E,H95F), C75A(H75D,H75E,H75F), C59A(H59D,H59E,H59F), C58A(H58D,
 H58E,H58F), C60A(H60D,H60E,H60F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F),
 C39A(H39D,H39E,H39F), C89A(H89D,H89E,H89F), C88A(H88D,H88E,H88F), C90A(H90D,
 H90E,H90F)
7.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C10(H10), C7(H7), C9(H9), C16(H16), C20(H20), C17(H17),
 C106(H106)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.46035(9) 0.39157(6) 0.82466(8) 0.0460(6) Uani 0.125 1 d . . P A 1
Ni7 Ni 0.69286(9) 0.27264(6) 0.75235(8) 0.0458(6) Uani 0.125 1 d . . P B 1
Ni8 Ni 0.61820(10) 0.36870(6) 0.79036(9) 0.0522(6) Uani 0.125 1 d . . P A 1
Ni6 Ni 0.64295(10) 0.18280(7) 0.67947(9) 0.0524(6) Uani 0.125 1 d . . P B 1
Ni2 Ni 0.31838(10) 0.33243(6) 0.81200(9) 0.0548(6) Uani 0.125 1 d . . P A 1
Ni5 Ni 0.49871(11) 0.12963(6) 0.66567(9) 0.0541(6) Uani 0.125 1 d . . P B 1
Ni4 Ni 0.33983(10) 0.15870(6) 0.67240(9) 0.0556(6) Uani 0.125 1 d . . P B 1
Ni3 Ni 0.26457(10) 0.24745(7) 0.73079(10) 0.0617(7) Uani 0.125 1 d . . P A 1
Cr1 Cr 0.46035(9) 0.39157(6) 0.82466(8) 0.0460(6) Uani 0.785 1 d . . P A 2
Cr7 Cr 0.69286(9) 0.27264(6) 0.75235(8) 0.0458(6) Uani 0.785 1 d . . P B 2
Cr8 Cr 0.61820(10) 0.36870(6) 0.79036(9) 0.0522(6) Uani 0.785 1 d . . P A 2
Cr6 Cr 0.64295(10) 0.18280(7) 0.67947(9) 0.0524(6) Uani 0.785 1 d . . P B 2
Cr2 Cr 0.31838(10) 0.33243(6) 0.81200(9) 0.0548(6) Uani 0.785 1 d . . P A 2
Cr5 Cr 0.49871(11) 0.12963(6) 0.66567(9) 0.0541(6) Uani 0.785 1 d . . P B 2
Cr4 Cr 0.33983(10) 0.15870(6) 0.67240(9) 0.0556(6) Uani 0.785 1 d . . P B 2
Cr3 Cr 0.26457(10) 0.24745(7) 0.73079(10) 0.0617(7) Uani 0.785 1 d . . P A 2
F13 F 0.6206(3) 0.30316(17) 0.7842(2) 0.0550(16) Uani 1 1 d . . . . .
F12 F 0.6304(3) 0.24243(18) 0.7037(2) 0.0540(16) Uani 1 1 d . . . . .
F7 F 0.4117(3) 0.33430(18) 0.8169(3) 0.0574(17) Uani 1 1 d . . . . .
F10 F 0.4305(3) 0.17290(18) 0.6635(2) 0.0581(17) Uani 1 1 d . . . . .
F14 F 0.5253(3) 0.36364(18) 0.7750(2) 0.0559(16) Uani 1 1 d . . . . .
F11 F 0.5555(3) 0.17028(18) 0.7035(2) 0.0565(16) Uani 1 1 d . . . . .
F9 F 0.3341(3) 0.20453(19) 0.7277(3) 0.0629(17) Uani 1 1 d . . . . .
F8 F 0.3272(3) 0.29254(19) 0.7480(3) 0.0682(19) Uani 1 1 d . . . . .
O11 O 0.7684(4) 0.2419(3) 0.7206(4) 0.060(2) Uani 1 1 d . . . . .
O13 O 0.6860(4) 0.2251(3) 0.8077(3) 0.057(2) Uani 1 1 d . . . . .
O4 O 0.7534(4) 0.3021(3) 0.8021(3) 0.065(2) Uani 1 1 d . . . . .
O10 O 0.7050(4) 0.3169(2) 0.6940(3) 0.066(2) Uani 1 1 d . . . . .
O16 O 0.5281(4) 0.1501(3) 0.5918(3) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.5115(4) 0.4466(2) 0.8260(4) 0.073(3) Uani 1 1 d . . . . .
O14 O 0.6757(4) 0.1651(2) 0.7529(4) 0.065(2) Uani 1 1 d . . . . .
O34 O 0.3930(4) 0.4157(3) 0.8770(4) 0.076(2) Uani 1 1 d . . . . .
O23 O 0.3185(4) 0.2002(3) 0.6128(4) 0.078(2) Uani 1 1 d . . . . .
O15 O 0.6095(4) 0.1989(3) 0.6058(3) 0.069(2) Uani 1 1 d . . . . .
O27 O 0.2545(5) 0.2331(3) 0.8099(4) 0.079(3) Uani 1 1 d . . . . .
O32 O 0.4083(5) 0.4176(3) 0.7603(4) 0.082(3) Uani 1 1 d . . . . .
O28 O 0.3163(4) 0.2805(3) 0.8617(3) 0.075(2) Uani 1 1 d . . . . .
O6 O 0.5036(5) 0.3705(3) 0.8936(4) 0.074(3) Uani 1 1 d . . . . .
O20 O 0.3582(5) 0.1156(3) 0.7307(4) 0.071(2) Uani 1 1 d . . . . .
O31 O 0.3133(4) 0.3824(3) 0.7631(4) 0.074(2) Uani 1 1 d . . . . .
O12 O 0.7314(4) 0.1962(3) 0.6542(4) 0.072(2) Uani 1 1 d . . . . .
O19 O 0.4695(5) 0.1091(3) 0.7383(3) 0.073(2) Uani 1 1 d . . . . .
O22 O 0.3448(5) 0.1128(3) 0.6149(4) 0.080(3) Uani 1 1 d . . . . .
O3 O 0.7140(4) 0.3715(3) 0.8046(4) 0.083(3) Uani 1 1 d . . . . .
O25 O 0.2499(5) 0.1425(3) 0.6804(4) 0.080(3) Uani 1 1 d . . . . .
O35 O 0.5645(5) 0.0848(3) 0.6686(4) 0.078(3) Uani 1 1 d . . . . .
O17 O 0.6570(4) 0.1215(3) 0.6558(4) 0.078(3) Uani 1 1 d . . . . .
O21 O 0.4468(5) 0.0867(3) 0.6265(4) 0.078(3) Uani 1 1 d . . . . .
O5 O 0.6101(4) 0.3659(3) 0.8714(4) 0.071(2) Uani 1 1 d . . . . .
O7 O 0.6113(4) 0.4338(2) 0.7914(4) 0.074(3) Uani 1 1 d . . . . .
O33 O 0.3113(4) 0.3684(3) 0.8776(4) 0.078(3) Uani 1 1 d . . . . .
O24 O 0.2767(5) 0.2611(3) 0.6511(4) 0.083(3) Uani 1 1 d . . . . .
O26 O 0.1996(4) 0.2030(3) 0.7122(4) 0.093(3) Uani 1 1 d . . . . .
O9 O 0.6346(4) 0.3726(3) 0.7071(4) 0.081(3) Uani 1 1 d . . . . .
O30 O 0.2222(4) 0.3317(3) 0.8073(4) 0.086(3) Uani 1 1 d . . . . .
O29 O 0.1938(4) 0.2891(3) 0.7320(4) 0.095(3) Uani 1 1 d . . . . .
C51 C 0.5686(7) 0.1793(5) 0.5749(6) 0.067(4) Uani 1 1 d . . . . .
C71 C 0.2953(6) 0.2396(4) 0.6111(6) 0.070(3) Uani 1 1 d D . . . .
C46 C 0.6887(6) 0.1836(4) 0.7991(6) 0.062(3) Uani 1 1 d . . . . .
C81 C 0.2808(7) 0.2457(5) 0.8558(7) 0.076(4) Uani 1 1 d . . . . .
C76 C 0.1998(8) 0.1631(5) 0.6946(6) 0.073(4) Uani 1 1 d . . . . .
C31 C 0.5654(7) 0.4586(4) 0.8065(6) 0.075(4) Uani 1 1 d D . . . .
C41 C 0.7768(7) 0.2163(4) 0.6804(6) 0.065(3) Uani 1 1 d . . . . .
C56 C 0.6239(8) 0.0859(4) 0.6589(6) 0.072(3) Uani 1 1 d . . . . .
C21 C 0.7577(7) 0.3424(5) 0.8148(6) 0.072(3) Uani 1 1 d . . . . .
C36 C 0.6789(7) 0.3525(4) 0.6806(6) 0.082(4) Uani 1 1 d D . . . .
C26 C 0.5632(9) 0.3703(4) 0.9064(6) 0.072(4) Uani 1 1 d . . . . .
C96 C 0.3419(7) 0.3997(5) 0.8979(5) 0.067(4) Uani 1 1 d . . . . .
C61 C 0.4088(9) 0.0997(4) 0.7528(6) 0.077(4) Uani 1 1 d . . . . .
C91 C 0.3492(9) 0.4144(5) 0.7489(6) 0.081(4) Uani 1 1 d D . . . .
C86 C 0.1817(7) 0.3182(5) 0.7704(7) 0.089(4) Uani 1 1 d D . . . .
C57 C 0.6600(8) 0.0426(4) 0.6519(6) 0.085(3) Uani 1 1 d D . . . .
C27 C 0.5865(7) 0.3787(5) 0.9670(6) 0.084(4) Uani 1 1 d . . . . .
C66 C 0.3928(9) 0.0857(4) 0.6054(6) 0.078(4) Uani 1 1 d . . . . .
C32 C 0.5749(10) 0.5080(5) 0.7965(11) 0.079(6) Uani 0.57(3) 1 d D . P C 1
C77 C 0.1354(7) 0.1392(5) 0.6941(6) 0.084(4) Uani 1 1 d . . . . .
C67 C 0.3754(8) 0.0501(5) 0.5621(7) 0.097(5) Uani 1 1 d . . . . .
C42 C 0.8456(7) 0.2082(5) 0.6585(6) 0.086(4) Uani 1 1 d . . . . .
C97 C 0.3180(8) 0.4206(5) 0.9539(7) 0.096(5) Uani 1 1 d . . . . .
C52 C 0.5685(8) 0.1897(6) 0.5119(6) 0.090(5) Uani 1 1 d . . . . .
C47 C 0.7104(7) 0.1536(4) 0.8467(5) 0.075(4) Uani 1 1 d . . . . .
C43 C 0.8951(7) 0.2383(5) 0.6887(7) 0.102(5) Uani 1 1 d . . . . .
H43A H 0.938069 0.232803 0.674487 0.153 Uiso 1 1 calc R U . . .
H43B H 0.883476 0.268618 0.682163 0.153 Uiso 1 1 calc R U . . .
H43C H 0.894758 0.232323 0.728516 0.153 Uiso 1 1 calc R U . . .
C98 C 0.2431(7) 0.4266(5) 0.9434(6) 0.107(5) Uani 1 1 d . . . . .
H98A H 0.223618 0.398403 0.935004 0.161 Uiso 1 1 calc R U . . .
H98B H 0.223581 0.438698 0.976588 0.161 Uiso 1 1 calc R U . . .
H98C H 0.235831 0.446268 0.912157 0.161 Uiso 1 1 calc R U . . .
C28 C 0.5269(8) 0.3735(6) 1.0073(6) 0.115(6) Uani 1 1 d . . . . .
H28A H 0.510953 0.343645 1.005485 0.172 Uiso 1 1 calc R U . . .
H28B H 0.540611 0.380091 1.045357 0.172 Uiso 1 1 calc R U . . .
H28C H 0.492664 0.393426 0.995916 0.172 Uiso 1 1 calc R U . . .
C78 C 0.1399(8) 0.0965(5) 0.6563(7) 0.104(5) Uani 1 1 d . . . . .
H78A H 0.172903 0.077140 0.671575 0.156 Uiso 1 1 calc R U . . .
H78B H 0.098413 0.081678 0.655668 0.156 Uiso 1 1 calc R U . . .
H78C H 0.151232 0.104832 0.618571 0.156 Uiso 1 1 calc R U . . .
C82 C 0.2717(8) 0.2166(5) 0.9078(6) 0.096(5) Uani 1 1 d . . . . .
C62 C 0.4041(8) 0.0633(5) 0.7995(6) 0.090(5) Uani 1 1 d . . . . .
C68 C 0.3057(8) 0.0512(5) 0.5385(7) 0.113(6) Uani 1 1 d . . . . .
H68A H 0.297564 0.079321 0.520970 0.169 Uiso 1 1 calc R U . . .
H68B H 0.300128 0.028127 0.511116 0.169 Uiso 1 1 calc R U . . .
H68C H 0.275541 0.046921 0.568680 0.169 Uiso 1 1 calc R U . . .
C33 C 0.6377(13) 0.5160(9) 0.7594(12) 0.083(9) Uani 0.57(3) 1 d D . P C 1
H33A H 0.632091 0.501383 0.723697 0.124 Uiso 0.57(3) 1 calc R U P C 1
H33B H 0.643386 0.547107 0.753392 0.124 Uiso 0.57(3) 1 calc R U P C 1
H33C H 0.675559 0.504291 0.778702 0.124 Uiso 0.57(3) 1 calc R U P C 1
C87 C 0.1147(14) 0.3385(13) 0.756(2) 0.089(10) Uani 0.24(5) 1 d D . P D 1
C37 C 0.6918(10) 0.3695(8) 0.6194(9) 0.098(5) Uani 0.713(16) 1 d D U P E 1
C53 C 0.6350(9) 0.1736(6) 0.4914(7) 0.131(7) Uani 1 1 d . . . . .
H53A H 0.669304 0.188236 0.512445 0.197 Uiso 1 1 calc R U . . .
H53B H 0.638450 0.142296 0.496927 0.197 Uiso 1 1 calc R U . . .
H53C H 0.639150 0.180337 0.452026 0.197 Uiso 1 1 calc R U . . .
C44 C 0.8606(7) 0.1591(5) 0.6675(8) 0.123(7) Uani 1 1 d . . . . .
H44A H 0.903693 0.152656 0.654169 0.184 Uiso 1 1 calc R U . . .
H44B H 0.858409 0.152241 0.706971 0.184 Uiso 1 1 calc R U . . .
H44C H 0.829035 0.141629 0.646960 0.184 Uiso 1 1 calc R U . . .
C63 C 0.3374(8) 0.0629(5) 0.8246(6) 0.107(6) Uani 1 1 d . . . . .
H63A H 0.329362 0.090650 0.842796 0.161 Uiso 1 1 calc R U . . .
H63B H 0.305110 0.058215 0.795296 0.161 Uiso 1 1 calc R U . . .
H63C H 0.334800 0.039453 0.851817 0.161 Uiso 1 1 calc R U . . .
C22 C 0.8231(8) 0.3570(6) 0.8405(8) 0.105(4) Uani 1 1 d . . . . .
C58 C 0.6953(16) 0.0345(13) 0.7062(10) 0.078(8) Uani 0.57(3) 1 d D . P F 1
H58A H 0.664910 0.035821 0.736642 0.116 Uiso 0.57(3) 1 calc R U P F 1
H58B H 0.715398 0.005867 0.705391 0.116 Uiso 0.57(3) 1 calc R U P F 1
H58C H 0.728444 0.056694 0.711667 0.116 Uiso 0.57(3) 1 calc R U P F 1
C99 C 0.3280(11) 0.3853(7) 0.9996(7) 0.167(10) Uani 1 1 d . . . . .
H99A H 0.304942 0.358917 0.988894 0.251 Uiso 1 1 calc R U . . .
H99B H 0.373825 0.378936 1.003938 0.251 Uiso 1 1 calc R U . . .
H99C H 0.311400 0.396053 1.034778 0.251 Uiso 1 1 calc R U . . .
C48 C 0.6700(8) 0.1134(4) 0.8511(6) 0.098(5) Uani 1 1 d . . . . .
H48A H 0.668257 0.098721 0.815176 0.147 Uiso 1 1 calc R U . . .
H48B H 0.688889 0.093995 0.878903 0.147 Uiso 1 1 calc R U . . .
H48C H 0.626472 0.121391 0.861955 0.147 Uiso 1 1 calc R U . . .
C45 C 0.8454(8) 0.2194(6) 0.5953(6) 0.112(6) Uani 1 1 d . . . . .
H45A H 0.888344 0.214597 0.580510 0.169 Uiso 1 1 calc R U . . .
H45B H 0.814451 0.200887 0.575702 0.169 Uiso 1 1 calc R U . . .
H45C H 0.833397 0.249855 0.590092 0.169 Uiso 1 1 calc R U . . .
C72 C 0.3007(12) 0.2612(7) 0.5531(8) 0.091(5) Uani 0.69(2) 1 d D . P G 1
C64 C 0.4184(9) 0.0195(4) 0.7702(7) 0.120(6) Uani 1 1 d . . . . .
H64A H 0.461349 0.020428 0.754419 0.180 Uiso 1 1 calc R U . . .
H64B H 0.416224 -0.004176 0.797129 0.180 Uiso 1 1 calc R U . . .
H64C H 0.386533 0.014586 0.740608 0.180 Uiso 1 1 calc R U . . .
C100 C 0.3518(9) 0.4623(6) 0.9670(7) 0.128(7) Uani 1 1 d . . . . .
H10A H 0.343970 0.483134 0.937111 0.193 Uiso 1 1 calc R U . . .
H10B H 0.335590 0.474106 1.001748 0.193 Uiso 1 1 calc R U . . .
H10C H 0.398015 0.456989 0.970908 0.193 Uiso 1 1 calc R U . . .
C29 C 0.6116(11) 0.4247(6) 0.9695(7) 0.147(8) Uani 1 1 d . . . . .
H29A H 0.577534 0.444751 0.957879 0.221 Uiso 1 1 calc R U . . .
H29B H 0.625247 0.431469 1.007510 0.221 Uiso 1 1 calc R U . . .
H29C H 0.648144 0.427636 0.944861 0.221 Uiso 1 1 calc R U . . .
C69 C 0.3902(10) 0.0063(5) 0.5901(9) 0.147(8) Uani 1 1 d . . . . .
H69A H 0.434328 0.006446 0.604583 0.221 Uiso 1 1 calc R U . . .
H69B H 0.360466 0.001754 0.620555 0.221 Uiso 1 1 calc R U . . .
H69C H 0.385053 -0.017040 0.562991 0.221 Uiso 1 1 calc R U . . .
C54 C 0.5641(9) 0.2398(6) 0.5051(6) 0.125(7) Uani 1 1 d . . . . .
H54A H 0.599619 0.253476 0.525495 0.188 Uiso 1 1 calc R U . . .
H54B H 0.566700 0.247248 0.465802 0.188 Uiso 1 1 calc R U . . .
H54C H 0.523231 0.250042 0.519623 0.188 Uiso 1 1 calc R U . . .
C79 C 0.0849(9) 0.1679(6) 0.6697(8) 0.128(7) Uani 1 1 d . . . . .
H79A H 0.043606 0.152755 0.669305 0.191 Uiso 1 1 calc R U . . .
H79B H 0.081532 0.194321 0.691982 0.191 Uiso 1 1 calc R U . . .
H79C H 0.096316 0.175621 0.631810 0.191 Uiso 1 1 calc R U . . .
C92 C 0.3152(17) 0.4451(12) 0.7046(16) 0.126(9) Uani 0.36(2) 1 d D . P H 1
C55 C 0.5131(10) 0.1677(7) 0.4802(7) 0.153(9) Uani 1 1 d . . . . .
H55A H 0.515265 0.175355 0.440900 0.229 Uiso 1 1 calc R U . . .
H55B H 0.516632 0.136257 0.484310 0.229 Uiso 1 1 calc R U . . .
H55C H 0.472140 0.177539 0.494974 0.229 Uiso 1 1 calc R U . . .
C30 C 0.6402(8) 0.3472(7) 0.9854(7) 0.135(7) Uani 1 1 d . . . . .
H30A H 0.623994 0.317387 0.983717 0.203 Uiso 1 1 calc R U . . .
H30B H 0.676739 0.350104 0.960678 0.203 Uiso 1 1 calc R U . . .
H30C H 0.653842 0.353937 1.023328 0.203 Uiso 1 1 calc R U . . .
C88 C 0.094(3) 0.3695(17) 0.805(3) 0.080(14) Uani 0.24(5) 1 d D . P D 1
H88A H 0.095653 0.353621 0.840358 0.121 Uiso 0.24(5) 1 calc R U P D 1
H88B H 0.122533 0.394495 0.807322 0.121 Uiso 0.24(5) 1 calc R U P D 1
H88C H 0.049590 0.379577 0.798465 0.121 Uiso 0.24(5) 1 calc R U P D 1
C70 C 0.4229(9) 0.0571(6) 0.5117(8) 0.140(7) Uani 1 1 d . . . . .
H70A H 0.413619 0.084888 0.493856 0.210 Uiso 1 1 calc R U . . .
H70B H 0.467335 0.056938 0.525573 0.210 Uiso 1 1 calc R U . . .
H70C H 0.416930 0.033620 0.484842 0.210 Uiso 1 1 calc R U . . .
C38 C 0.7549(13) 0.3494(8) 0.5990(11) 0.121(7) Uani 0.713(16) 1 d D U P E 1
H38A H 0.789520 0.355757 0.625581 0.181 Uiso 0.713(16) 1 calc R U P E 1
H38B H 0.749705 0.318004 0.595453 0.181 Uiso 0.713(16) 1 calc R U P E 1
H38C H 0.765430 0.361737 0.562893 0.181 Uiso 0.713(16) 1 calc R U P E 1
C83 C 0.1979(10) 0.2110(6) 0.9130(8) 0.165(10) Uani 1 1 d . . . . .
H83A H 0.188808 0.192848 0.945152 0.247 Uiso 1 1 calc R U . . .
H83B H 0.177927 0.239445 0.917654 0.247 Uiso 1 1 calc R U . . .
H83C H 0.180619 0.197188 0.879486 0.247 Uiso 1 1 calc R U . . .
C84 C 0.2962(11) 0.2401(6) 0.9616(7) 0.145(8) Uani 1 1 d . . . . .
H84A H 0.342704 0.244222 0.959895 0.218 Uiso 1 1 calc R U . . .
H84B H 0.275073 0.268313 0.964696 0.218 Uiso 1 1 calc R U . . .
H84C H 0.286044 0.222394 0.993981 0.218 Uiso 1 1 calc R U . . .
C73 C 0.2767(15) 0.3117(6) 0.5563(11) 0.111(8) Uani 0.69(2) 1 d D . P G 1
C49 C 0.7135(12) 0.1767(6) 0.9019(7) 0.166(10) Uani 1 1 d . . . . .
H49A H 0.739931 0.202784 0.898614 0.250 Uiso 1 1 calc R U . . .
H49B H 0.670136 0.184838 0.912924 0.250 Uiso 1 1 calc R U . . .
H49C H 0.732553 0.157441 0.929873 0.250 Uiso 1 1 calc R U . . .
C80 C 0.1252(10) 0.1252(7) 0.7561(7) 0.169(10) Uani 1 1 d . . . . .
H80A H 0.160685 0.106470 0.768228 0.254 Uiso 1 1 calc R U . . .
H80B H 0.123931 0.150991 0.779593 0.254 Uiso 1 1 calc R U . . .
H80C H 0.084644 0.109366 0.758936 0.254 Uiso 1 1 calc R U . . .
C23 C 0.8107(10) 0.3942(6) 0.8833(9) 0.159(7) Uani 1 1 d . . . . .
H23A H 0.783270 0.416363 0.866090 0.238 Uiso 1 1 calc R U . . .
H23B H 0.789324 0.382265 0.915711 0.238 Uiso 1 1 calc R U . . .
H23C H 0.851657 0.407184 0.894699 0.238 Uiso 1 1 calc R U . . .
C65 C 0.4572(11) 0.0722(8) 0.8454(8) 0.181(11) Uani 1 1 d . . . . .
H65A H 0.499550 0.072383 0.828355 0.271 Uiso 1 1 calc R U . . .
H65B H 0.449307 0.100405 0.862614 0.271 Uiso 1 1 calc R U . . .
H65C H 0.455730 0.049484 0.873534 0.271 Uiso 1 1 calc R U . . .
C50 C 0.7822(9) 0.1420(7) 0.8278(9) 0.169(10) Uani 1 1 d . . . . .
H50A H 0.807459 0.168610 0.825275 0.254 Uiso 1 1 calc R U . . .
H50B H 0.802219 0.122477 0.854965 0.254 Uiso 1 1 calc R U . . .
H50C H 0.780485 0.127734 0.791564 0.254 Uiso 1 1 calc R U . . .
C85 C 0.3061(12) 0.1721(5) 0.8942(9) 0.166(9) Uani 1 1 d . . . . .
H85A H 0.352360 0.176860 0.891261 0.250 Uiso 1 1 calc R U . . .
H85B H 0.298005 0.151302 0.923941 0.250 Uiso 1 1 calc R U . . .
H85C H 0.289091 0.160623 0.859188 0.250 Uiso 1 1 calc R U . . .
C24 C 0.8560(9) 0.3845(7) 0.7905(9) 0.163(7) Uani 1 1 d . . . . .
H24A H 0.827166 0.408011 0.778937 0.244 Uiso 1 1 calc R U . . .
H24B H 0.896866 0.396670 0.803529 0.244 Uiso 1 1 calc R U . . .
H24C H 0.863488 0.365267 0.759010 0.244 Uiso 1 1 calc R U . . .
C93 C 0.339(3) 0.4937(11) 0.716(3) 0.149(8) Uani 0.36(2) 1 d D U P H 1
H93A H 0.385241 0.495314 0.712520 0.224 Uiso 0.36(2) 1 calc R U P H 1
H93B H 0.318283 0.513050 0.688501 0.224 Uiso 0.36(2) 1 calc R U P H 1
H93C H 0.326256 0.502540 0.753035 0.224 Uiso 0.36(2) 1 calc R U P H 1
C39 C 0.7144(13) 0.4210(7) 0.6326(12) 0.114(7) Uani 0.713(16) 1 d D U P E 1
H39A H 0.677605 0.437425 0.646154 0.172 Uiso 0.713(16) 1 calc R U P E 1
H39B H 0.748710 0.421089 0.660769 0.172 Uiso 0.713(16) 1 calc R U P E 1
H39C H 0.729959 0.434388 0.598640 0.172 Uiso 0.713(16) 1 calc R U P E 1
C89 C 0.112(3) 0.362(2) 0.700(2) 0.106(18) Uani 0.24(5) 1 d D . P D 1
H89A H 0.069197 0.373899 0.693773 0.159 Uiso 0.24(5) 1 calc R U P D 1
H89B H 0.143703 0.385572 0.700378 0.159 Uiso 0.24(5) 1 calc R U P D 1
H89C H 0.122294 0.341509 0.670586 0.159 Uiso 0.24(5) 1 calc R U P D 1
C25 C 0.8620(10) 0.3224(7) 0.8593(11) 0.185(9) Uani 1 1 d . . . . .
H25A H 0.902227 0.333903 0.874919 0.278 Uiso 1 1 calc R U . . .
H25B H 0.839434 0.306126 0.887829 0.278 Uiso 1 1 calc R U . . .
H25C H 0.871515 0.303169 0.828278 0.278 Uiso 1 1 calc R U . . .
C40 C 0.6333(12) 0.3607(9) 0.5784(10) 0.140(8) Uani 0.713(16) 1 d D U P E 1
H40A H 0.594452 0.374010 0.593098 0.210 Uiso 0.713(16) 1 calc R U P E 1
H40B H 0.642435 0.373114 0.542124 0.210 Uiso 0.713(16) 1 calc R U P E 1
H40C H 0.626710 0.329381 0.574684 0.210 Uiso 0.713(16) 1 calc R U P E 1
C90 C 0.063(2) 0.2974(19) 0.760(4) 0.109(19) Uani 0.24(5) 1 d D . P D 1
H90A H 0.067197 0.283762 0.796153 0.163 Uiso 0.24(5) 1 calc R U P D 1
H90B H 0.019672 0.308190 0.753952 0.163 Uiso 0.24(5) 1 calc R U P D 1
H90C H 0.073393 0.276168 0.731005 0.163 Uiso 0.24(5) 1 calc R U P D 1
C34 C 0.5160(11) 0.5283(8) 0.7658(14) 0.095(9) Uani 0.57(3) 1 d D . P C 1
H34A H 0.511113 0.515060 0.729116 0.143 Uiso 0.57(3) 1 calc R U P C 1
H34B H 0.477190 0.522979 0.787137 0.143 Uiso 0.57(3) 1 calc R U P C 1
H34C H 0.522469 0.559529 0.761771 0.143 Uiso 0.57(3) 1 calc R U P C 1
C35 C 0.5799(18) 0.5298(8) 0.8529(11) 0.103(10) Uani 0.57(3) 1 d D . P C 1
H35A H 0.616635 0.517869 0.873615 0.154 Uiso 0.57(3) 1 calc R U P C 1
H35B H 0.585784 0.561020 0.848026 0.154 Uiso 0.57(3) 1 calc R U P C 1
H35C H 0.540505 0.524469 0.873391 0.154 Uiso 0.57(3) 1 calc R U P C 1
C74 C 0.3675(14) 0.2561(8) 0.5274(10) 0.124(9) Uani 0.69(2) 1 d D . P G 1
C59 C 0.692(2) 0.0429(11) 0.5975(11) 0.116(12) Uani 0.57(3) 1 d D . P F 1
H59A H 0.660781 0.048696 0.568060 0.174 Uiso 0.57(3) 1 calc R U P F 1
H59B H 0.725446 0.065439 0.597473 0.174 Uiso 0.57(3) 1 calc R U P F 1
H59C H 0.712400 0.014612 0.591197 0.174 Uiso 0.57(3) 1 calc R U P F 1
C94 C 0.346(3) 0.4315(18) 0.6439(14) 0.17(2) Uani 0.36(2) 1 d D . P H 1
H94A H 0.392699 0.434493 0.645660 0.262 Uiso 0.36(2) 1 calc R U P H 1
H94B H 0.334627 0.401485 0.635117 0.262 Uiso 0.36(2) 1 calc R U P H 1
H94C H 0.328478 0.450688 0.615018 0.262 Uiso 0.36(2) 1 calc R U P H 1
C60 C 0.6051(13) 0.0048(8) 0.648(2) 0.131(12) Uani 0.57(3) 1 d D . P F 1
H60A H 0.582266 0.003371 0.683347 0.197 Uiso 0.57(3) 1 calc R U P F 1
H60B H 0.574556 0.011499 0.618234 0.197 Uiso 0.57(3) 1 calc R U P F 1
H60C H 0.625460 -0.023197 0.641043 0.197 Uiso 0.57(3) 1 calc R U P F 1
C95 C 0.2455(17) 0.4425(18) 0.709(2) 0.15(2) Uani 0.36(2) 1 d D . P H 1
H95A H 0.225234 0.461552 0.681840 0.221 Uiso 0.36(2) 1 calc R U P H 1
H95B H 0.231479 0.412632 0.703023 0.221 Uiso 0.36(2) 1 calc R U P H 1
H95C H 0.233176 0.451659 0.746535 0.221 Uiso 0.36(2) 1 calc R U P H 1
C75 C 0.2470(18) 0.2363(9) 0.5169(12) 0.157(12) Uani 0.69(2) 1 d D . P G 1
H75A H 0.205050 0.239995 0.534084 0.236 Uiso 0.69(2) 1 calc R U P G 1
H75B H 0.245541 0.248292 0.479435 0.236 Uiso 0.69(2) 1 calc R U P G 1
H75C H 0.257524 0.205417 0.515270 0.236 Uiso 0.69(2) 1 calc R U P G 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0585(7) Uani 1 2 d S . P . .
F1 F 0.6937(6) 0.5776(3) 0.5417(5) 0.148(4) Uani 1 1 d . . . . .
F2 F 0.7550(6) 0.5205(4) 0.5540(6) 0.165(4) Uani 1 1 d . . . . .
F4 F 0.7058(10) 0.4250(7) 0.4022(10) 0.148(8) Uani 0.63(2) 1 d D . P I 1
F3 F 0.6837(6) 0.5347(4) 0.6143(5) 0.157(4) Uani 1 1 d . . . . .
F5 F 0.6286(15) 0.3824(5) 0.4304(9) 0.156(9) Uani 0.63(2) 1 d D . P I 1
F6 F 0.6077(8) 0.4266(6) 0.3595(6) 0.125(6) Uani 0.63(2) 1 d D . P I 1
O1 O 0.5858(5) 0.5198(3) 0.5426(4) 0.088(3) Uani 1 1 d . . . . .
O2 O 0.5579(5) 0.4590(3) 0.4491(4) 0.084(2) Uani 1 1 d . . . . .
N2 N 0.4892(4) 0.2721(3) 0.7611(4) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.531735 0.277245 0.766833 0.066 Uiso 1 1 calc R U . . .
H2B H 0.467083 0.295085 0.774427 0.066 Uiso 1 1 calc R U . . .
N1 N 0.4883(5) 0.4501(3) 0.5534(4) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.4755(6) 0.2674(4) 0.6995(5) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.429816 0.259563 0.694033 0.070 Uiso 1 1 calc R U . . .
H13B H 0.501656 0.243221 0.685157 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6200(8) 0.4580(4) 0.4502(6) 0.076(3) Uani 1 1 d D . . . .
C15 C 0.4919(8) 0.2270(5) 0.8516(6) 0.092(4) Uani 1 1 d . U . . .
C1 C 0.6421(7) 0.5111(4) 0.5270(6) 0.079(3) Uani 1 1 d . . . . .
C12 C 0.4896(7) 0.3082(4) 0.6658(5) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.530834 0.320433 0.679287 0.091 Uiso 1 1 calc R U . . .
H12B H 0.495578 0.299413 0.626785 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4406(7) 0.3429(4) 0.6668(6) 0.081(4) Uani 1 1 d . . . . .
H11A H 0.437702 0.354489 0.704914 0.097 Uiso 1 1 calc R U . . .
H11B H 0.398235 0.330638 0.656429 0.097 Uiso 1 1 calc R U . . .
C8 C 0.4570(8) 0.3809(4) 0.6263(6) 0.087(4) Uani 1 1 d . . . . .
C6 C 0.5028(7) 0.4529(4) 0.6084(5) 0.080(4) Uani 1 1 d . . . . .
H6 H 0.523319 0.478269 0.622102 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6615(7) 0.4818(4) 0.4846(6) 0.082(3) Uani 1 1 d D . . . .
H3 H 0.706250 0.478147 0.479434 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4701(8) 0.2315(4) 0.7920(6) 0.097(5) Uani 1 1 d . . . . .
H14A H 0.422712 0.229554 0.790835 0.116 Uiso 1 1 calc R U . . .
H14B H 0.486695 0.206273 0.771335 0.116 Uiso 1 1 calc R U . . .
C10 C 0.4653(9) 0.4110(4) 0.5341(6) 0.104(6) Uani 1 1 d . . . . .
H10 H 0.460822 0.407232 0.495260 0.124 Uiso 1 1 calc R U . . .
C2 C 0.6953(10) 0.5354(6) 0.5594(9) 0.114(4) Uani 1 1 d . . . . .
C7 C 0.4881(9) 0.4187(5) 0.6463(6) 0.106(5) Uani 1 1 d . . . . .
H7 H 0.499039 0.421314 0.684414 0.127 Uiso 1 1 calc R U . . .
C9 C 0.4482(10) 0.3766(5) 0.5684(6) 0.118(6) Uani 1 1 d . . . . .
H9 H 0.430955 0.350702 0.553072 0.142 Uiso 1 1 calc R U . . .
C5 C 0.6398(15) 0.4256(7) 0.4074(11) 0.113(5) Uani 0.63(2) 1 d D U P I 1
C16 C 0.4820(10) 0.2575(6) 0.8899(7) 0.129(5) Uani 1 1 d . U . . .
H16 H 0.461413 0.283859 0.880145 0.155 Uiso 1 1 calc R U . . .
S18 S 0.5405(5) 0.2106(3) 1.0402(3) 0.269(5) Uani 1 1 d . U . . .
H18 H 0.501382 0.186294 1.061160 0.323 Uiso 1 1 d R U . . .
C20 C 0.5096(11) 0.1887(6) 0.8677(8) 0.143(5) Uani 1 1 d . U . . .
H20 H 0.511072 0.165672 0.841806 0.172 Uiso 1 1 calc R U . . .
C17 C 0.5033(12) 0.2495(7) 0.9474(8) 0.155(6) Uani 1 1 d . U . . .
H17 H 0.501613 0.273439 0.971911 0.186 Uiso 1 1 calc R U . . .
C19 C 0.5229(13) 0.2157(8) 0.9666(9) 0.156(6) Uani 1 1 d . U . . .
Cl1 Cl 0.4332(6) 0.3270(4) 0.4277(5) 0.138(5) Uiso 0.485(13) 1 d D U P J 1
Cl2 Cl 0.4500(6) 0.3937(4) 0.3656(6) 0.150(5) Uiso 0.515(13) 1 d D U P J 2
C101 C 0.491(2) 0.3392(17) 0.373(2) 0.197(14) Uiso 0.485(13) 1 d D U P J 1
H10D H 0.499035 0.313168 0.350680 0.237 Uiso 0.485(13) 1 calc R U P J 1
H10E H 0.532458 0.348719 0.390203 0.237 Uiso 0.485(13) 1 calc R U P J 1
Cl3 Cl 0.4572(14) 0.0729(9) 1.1394(13) 0.447(18) Uiso 0.542(8) 1 d D . P K 1
Cl4 Cl 0.3812(9) 0.0072(6) 1.1429(8) 0.269(9) Uiso 0.542(8) 1 d D . P K 1
C102 C 0.4033(15) 0.0451(9) 1.0899(11) 0.119(11) Uiso 0.542(8) 1 d D . P K 1
H10H H 0.367244 0.063326 1.076426 0.143 Uiso 0.542(8) 1 calc R U P K 1
H10I H 0.425898 0.031584 1.058571 0.143 Uiso 0.542(8) 1 calc R U P K 1
Cl5 Cl 0.4868(10) 0.3042(7) 0.3280(9) 0.274(10) Uiso 0.515(13) 1 d D U P J 2
Cl6 Cl 0.4563(9) 0.3829(6) 0.3302(9) 0.209(7) Uiso 0.485(13) 1 d D U P J 1
C103 C 0.470(4) 0.3379(9) 0.3887(15) 0.212(13) Uiso 0.515(13) 1 d D U P J 2
H10F H 0.507382 0.338426 0.414004 0.255 Uiso 0.515(13) 1 calc R U P J 2
H10G H 0.432965 0.325507 0.408976 0.255 Uiso 0.515(13) 1 calc R U P J 2
Cl7 Cl 0.4323(13) 0.1137(8) 1.0318(12) 0.362(16) Uiso 0.458(8) 1 d D . P K 2
Cl8 Cl 0.3437(8) 0.0638(6) 0.9904(7) 0.223(8) Uiso 0.458(8) 1 d D . P K 2
C104 C 0.3968(11) 0.0612(7) 1.0494(10) 0.064(8) Uiso 0.458(8) 1 d D . P K 2
H10J H 0.427573 0.036901 1.047962 0.077 Uiso 0.458(8) 1 calc R U P K 2
H10K H 0.374145 0.061432 1.085120 0.077 Uiso 0.458(8) 1 calc R U P K 2
Cl9 Cl 0.5847(16) 0.0503(10) 0.9778(14) 0.323(6) Uiso 0.491(10) 1 d D U P L 2
Cl Cl 0.6711(13) 0.0938(9) 1.0437(10) 0.313(6) Uiso 0.491(10) 1 d D U P L 2
C108 C 0.597(4) 0.0915(14) 1.0391(17) 0.318(6) Uiso 0.491(10) 1 d D U P L 1
H10N H 0.642250 0.097888 1.032153 0.382 Uiso 0.491(10) 1 calc R U P L 1
H10O H 0.574755 0.117789 1.052725 0.382 Uiso 0.491(10) 1 calc R U P L 1
ClA Cl 0.5869(12) 0.0468(8) 1.0839(9) 0.316(6) Uiso 0.509(10) 1 d D U P L 1
C105 C 0.628(3) 0.0445(16) 1.041(2) 0.318(6) Uiso 0.509(10) 1 d D U P L 2
H10L H 0.598471 0.041881 1.073136 0.381 Uiso 0.509(10) 1 calc R U P L 2
H10M H 0.656868 0.019179 1.040925 0.381 Uiso 0.509(10) 1 calc R U P L 2
Cl9A Cl 0.5569(15) 0.0688(9) 0.9803(11) 0.324(6) Uiso 0.509(10) 1 d D U P L 1
C106 C 0.5268(13) 0.1810(7) 0.9243(9) 0.169(6) Uani 1 1 d . U . . .
H106 H 0.541166 0.153076 0.935075 0.203 Uiso 1 1 calc R U . . .
C32A C 0.5818(13) 0.5076(6) 0.8097(13) 0.087(8) Uani 0.43(3) 1 d D . P C 2
C35A C 0.6327(18) 0.5165(10) 0.8540(14) 0.088(10) Uani 0.43(3) 1 d D . P C 2
H35D H 0.642092 0.547565 0.855083 0.133 Uiso 0.43(3) 1 calc R U P C 2
H35E H 0.616827 0.507201 0.890033 0.133 Uiso 0.43(3) 1 calc R U P C 2
H35F H 0.671809 0.500454 0.845427 0.133 Uiso 0.43(3) 1 calc R U P C 2
C33A C 0.609(2) 0.5211(12) 0.7496(14) 0.101(11) Uani 0.43(3) 1 d D . P C 2
H33D H 0.575896 0.515316 0.721199 0.152 Uiso 0.43(3) 1 calc R U P C 2
H33E H 0.619466 0.551986 0.749616 0.152 Uiso 0.43(3) 1 calc R U P C 2
H33F H 0.647308 0.504137 0.741802 0.152 Uiso 0.43(3) 1 calc R U P C 2
C34A C 0.5211(16) 0.5346(9) 0.824(2) 0.114(13) Uani 0.43(3) 1 d D . P C 2
H34D H 0.487577 0.529376 0.795858 0.171 Uiso 0.43(3) 1 calc R U P C 2
H34E H 0.505589 0.525858 0.860266 0.171 Uiso 0.43(3) 1 calc R U P C 2
H34F H 0.532106 0.565407 0.824521 0.171 Uiso 0.43(3) 1 calc R U P C 2
C92A C 0.3118(11) 0.4567(7) 0.7284(12) 0.095(6) Uani 0.64(2) 1 d D . P H 2
C93A C 0.3652(14) 0.4909(8) 0.7096(16) 0.149(8) Uani 0.64(2) 1 d D U P H 2
H93D H 0.390876 0.478267 0.680049 0.224 Uiso 0.64(2) 1 calc R U P H 2
H93E H 0.344179 0.517296 0.695926 0.224 Uiso 0.64(2) 1 calc R U P H 2
H93F H 0.393173 0.498042 0.741204 0.224 Uiso 0.64(2) 1 calc R U P H 2
C94A C 0.2743(16) 0.4427(11) 0.6700(13) 0.145(12) Uani 0.64(2) 1 d D . P H 2
H94D H 0.305461 0.431355 0.643885 0.218 Uiso 0.64(2) 1 calc R U P H 2
H94E H 0.242231 0.420422 0.677838 0.218 Uiso 0.64(2) 1 calc R U P H 2
H94F H 0.252908 0.468154 0.653976 0.218 Uiso 0.64(2) 1 calc R U P H 2
C95A C 0.2725(17) 0.4745(10) 0.7724(13) 0.164(13) Uani 0.64(2) 1 d D . P H 2
H95D H 0.250001 0.500332 0.758831 0.245 Uiso 0.64(2) 1 calc R U P H 2
H95E H 0.241067 0.452763 0.783754 0.245 Uiso 0.64(2) 1 calc R U P H 2
H95F H 0.300023 0.482220 0.804055 0.245 Uiso 0.64(2) 1 calc R U P H 2
C74A C 0.294(3) 0.2255(17) 0.5048(16) 0.107(15) Uani 0.31(2) 1 d D . P G 2
C72A C 0.2800(18) 0.2573(11) 0.5523(11) 0.089(9) Uani 0.31(2) 1 d D . P G 2
C75A C 0.2044(16) 0.2666(18) 0.555(2) 0.109(15) Uani 0.31(2) 1 d D . P G 2
H75D H 0.195956 0.286817 0.585342 0.164 Uiso 0.31(2) 1 calc R U P G 2
H75E H 0.189418 0.279173 0.520054 0.164 Uiso 0.31(2) 1 calc R U P G 2
H75F H 0.181616 0.239344 0.561720 0.164 Uiso 0.31(2) 1 calc R U P G 2
C73A C 0.313(3) 0.3050(14) 0.545(2) 0.109(14) Uani 0.31(2) 1 d D . P G 2
C59A C 0.7274(14) 0.0537(12) 0.6292(19) 0.093(10) Uani 0.43(3) 1 d D . P F 2
H59D H 0.722634 0.067500 0.592904 0.140 Uiso 0.43(3) 1 calc R U P F 2
H59E H 0.749492 0.073484 0.654784 0.140 Uiso 0.43(3) 1 calc R U P F 2
H59F H 0.752472 0.027034 0.625642 0.140 Uiso 0.43(3) 1 calc R U P F 2
C58A C 0.669(2) 0.0217(14) 0.7070(12) 0.076(9) Uani 0.43(3) 1 d D . P F 2
H58D H 0.692046 -0.005729 0.702576 0.115 Uiso 0.43(3) 1 calc R U P F 2
H58E H 0.694147 0.040931 0.731292 0.115 Uiso 0.43(3) 1 calc R U P F 2
H58F H 0.627188 0.016215 0.723293 0.115 Uiso 0.43(3) 1 calc R U P F 2
C60A C 0.627(3) 0.0206(13) 0.5990(17) 0.117(14) Uani 0.43(3) 1 d D . P F 2
H60D H 0.626909 0.041107 0.568010 0.176 Uiso 0.43(3) 1 calc R U P F 2
H60E H 0.651035 -0.005380 0.588840 0.176 Uiso 0.43(3) 1 calc R U P F 2
H60F H 0.582754 0.012642 0.607499 0.176 Uiso 0.43(3) 1 calc R U P F 2
C37A C 0.7164(19) 0.3796(12) 0.6348(14) 0.108(7) Uani 0.287(16) 1 d D U P E 2
C38A C 0.713(3) 0.3533(18) 0.5803(15) 0.119(9) Uani 0.287(16) 1 d D U P E 2
H38D H 0.732835 0.324946 0.586030 0.179 Uiso 0.287(16) 1 calc R U P E 2
H38E H 0.667651 0.349313 0.569248 0.179 Uiso 0.287(16) 1 calc R U P E 2
H38F H 0.735190 0.368964 0.551233 0.179 Uiso 0.287(16) 1 calc R U P E 2
C40A C 0.684(3) 0.4255(14) 0.625(3) 0.116(10) Uani 0.287(16) 1 d D U P E 2
H40D H 0.685853 0.442286 0.659500 0.173 Uiso 0.287(16) 1 calc R U P E 2
H40E H 0.706172 0.441072 0.595992 0.173 Uiso 0.287(16) 1 calc R U P E 2
H40F H 0.638632 0.421421 0.614007 0.173 Uiso 0.287(16) 1 calc R U P E 2
C39A C 0.7939(16) 0.3780(19) 0.654(2) 0.124(10) Uani 0.287(16) 1 d D U P E 2
H39D H 0.800284 0.394152 0.688104 0.187 Uiso 0.287(16) 1 calc R U P E 2
H39E H 0.807189 0.347871 0.659073 0.187 Uiso 0.287(16) 1 calc R U P E 2
H39F H 0.819790 0.391127 0.624495 0.187 Uiso 0.287(16) 1 calc R U P E 2
C87A C 0.1114(9) 0.3351(7) 0.7754(13) 0.114(6) Uani 0.76(5) 1 d D . P D 2
C89A C 0.0823(15) 0.3442(13) 0.7175(14) 0.170(13) Uani 0.76(5) 1 d D . P D 2
H89D H 0.038281 0.354828 0.721180 0.255 Uiso 0.76(5) 1 calc R U P D 2
H89E H 0.108126 0.366136 0.698799 0.255 Uiso 0.76(5) 1 calc R U P D 2
H89F H 0.082020 0.317466 0.695718 0.255 Uiso 0.76(5) 1 calc R U P D 2
C88A C 0.1103(15) 0.3767(10) 0.8142(15) 0.163(12) Uani 0.76(5) 1 d D . P D 2
H88D H 0.129131 0.369388 0.850421 0.245 Uiso 0.76(5) 1 calc R U P D 2
H88E H 0.135102 0.399975 0.797350 0.245 Uiso 0.76(5) 1 calc R U P D 2
H88F H 0.065848 0.386216 0.818885 0.245 Uiso 0.76(5) 1 calc R U P D 2
C90A C 0.0748(12) 0.2967(8) 0.811(2) 0.156(14) Uani 0.76(5) 1 d D . P D 2
H90D H 0.096341 0.293117 0.846907 0.233 Uiso 0.76(5) 1 calc R U P D 2
H90E H 0.029947 0.304860 0.816370 0.233 Uiso 0.76(5) 1 calc R U P D 2
H90F H 0.076548 0.269377 0.790356 0.233 Uiso 0.76(5) 1 calc R U P D 2
C5A C 0.6559(16) 0.4217(10) 0.4168(11) 0.110(8) Uani 0.37(2) 1 d D U P I 2
F4A F 0.7062(15) 0.4419(12) 0.3894(16) 0.146(13) Uani 0.37(2) 1 d D . P I 2
F6A F 0.6212(17) 0.3949(11) 0.389(2) 0.183(15) Uani 0.37(2) 1 d D . P I 2
F5A F 0.6993(17) 0.3980(9) 0.4543(11) 0.136(11) Uani 0.37(2) 1 d D . P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 F7 2.005(6) . ?
Ni1 F14 1.977(6) . ?
Ni1 O8 1.966(8) . ?
Ni1 O34 2.004(9) . ?
Ni1 O32 2.007(9) . ?
Ni1 O6 1.952(9) . ?
Ni7 F13 1.907(6) . ?
Ni7 F12 1.935(6) . ?
Ni7 O11 1.961(8) . ?
Ni7 O13 1.954(7) . ?
Ni7 O4 1.916(8) . ?
Ni7 O10 1.943(7) . ?
Ni8 F13 1.989(5) . ?
Ni8 F14 1.933(6) . ?
Ni8 O3 1.982(10) . ?
Ni8 O5 1.932(9) . ?
Ni8 O7 1.976(7) . ?
Ni8 O9 2.009(8) . ?
Ni6 F12 1.912(6) . ?
Ni6 F11 1.921(6) . ?
Ni6 O14 1.930(8) . ?
Ni6 O15 1.928(9) . ?
Ni6 O12 1.955(9) . ?
Ni6 O17 1.961(8) . ?
Ni2 F7 1.908(6) . ?
Ni2 F8 1.950(6) . ?
Ni2 O28 1.964(8) . ?
Ni2 O31 1.908(8) . ?
Ni2 O33 1.905(9) . ?
Ni2 O30 1.965(9) . ?
Ni5 F10 1.912(6) . ?
Ni5 F11 1.904(6) . ?
Ni5 O16 1.961(9) . ?
Ni5 O19 1.934(9) . ?
Ni5 O35 1.909(9) . ?
Ni5 O21 1.909(9) . ?
Ni4 F10 1.916(6) . ?
Ni4 F9 1.913(6) . ?
Ni4 O23 1.936(8) . ?
Ni4 O20 1.933(9) . ?
Ni4 O22 1.949(9) . ?
Ni4 O25 1.914(9) . ?
Ni3 F9 1.926(6) . ?
Ni3 F8 1.910(6) . ?
Ni3 O27 1.938(10) . ?
Ni3 O24 1.954(9) . ?
Ni3 O26 1.935(9) . ?
Ni3 O29 1.919(9) . ?
Cr1 F7 2.005(6) . ?
Cr1 F14 1.977(6) . ?
Cr1 O8 1.966(8) . ?
Cr1 O34 2.004(9) . ?
Cr1 O32 2.007(9) . ?
Cr1 O6 1.952(9) . ?
Cr7 F13 1.907(6) . ?
Cr7 F12 1.935(6) . ?
Cr7 O11 1.961(8) . ?
Cr7 O13 1.954(7) . ?
Cr7 O4 1.916(8) . ?
Cr7 O10 1.943(7) . ?
Cr8 F13 1.989(5) . ?
Cr8 F14 1.933(6) . ?
Cr8 O3 1.982(10) . ?
Cr8 O5 1.932(9) . ?
Cr8 O7 1.976(7) . ?
Cr8 O9 2.009(8) . ?
Cr6 F12 1.912(6) . ?
Cr6 F11 1.921(6) . ?
Cr6 O14 1.930(8) . ?
Cr6 O15 1.928(9) . ?
Cr6 O12 1.955(9) . ?
Cr6 O17 1.961(8) . ?
Cr2 F7 1.908(6) . ?
Cr2 F8 1.950(6) . ?
Cr2 O28 1.964(8) . ?
Cr2 O31 1.908(8) . ?
Cr2 O33 1.905(9) . ?
Cr2 O30 1.965(9) . ?
Cr5 F10 1.912(6) . ?
Cr5 F11 1.904(6) . ?
Cr5 O16 1.961(9) . ?
Cr5 O19 1.934(9) . ?
Cr5 O35 1.909(9) . ?
Cr5 O21 1.909(9) . ?
Cr4 F10 1.916(6) . ?
Cr4 F9 1.913(6) . ?
Cr4 O23 1.936(8) . ?
Cr4 O20 1.933(9) . ?
Cr4 O22 1.949(9) . ?
Cr4 O25 1.914(9) . ?
Cr3 F9 1.926(6) . ?
Cr3 F8 1.910(6) . ?
Cr3 O27 1.938(10) . ?
Cr3 O24 1.954(9) . ?
Cr3 O26 1.935(9) . ?
Cr3 O29 1.919(9) . ?
O11 C41 1.241(14) . ?
O13 C46 1.272(13) . ?
O4 C21 1.258(15) . ?
O10 C36 1.242(14) . ?
O16 C51 1.278(15) . ?
O8 C31 1.252(15) . ?
O14 C46 1.256(14) . ?
O34 C96 1.260(14) . ?
O23 C71 1.281(15) . ?
O15 C51 1.251(15) . ?
O27 C81 1.266(16) . ?
O32 C91 1.235(16) . ?
O28 C81 1.284(15) . ?
O6 C26 1.249(16) . ?
O20 C61 1.248(17) . ?
O31 C91 1.264(16) . ?
O12 C41 1.263(14) . ?
O19 C61 1.324(17) . ?
O22 C66 1.299(16) . ?
O3 C21 1.277(15) . ?
O25 C76 1.250(16) . ?
O35 C56 1.239(16) . ?
O17 C56 1.274(16) . ?
O21 C66 1.205(17) . ?
O5 C26 1.283(15) . ?
O7 C31 1.256(15) . ?
O33 C96 1.229(15) . ?
O24 C71 1.216(15) . ?
O26 C76 1.278(15) . ?
O9 C36 1.265(14) . ?
O30 C86 1.263(17) . ?
O29 C86 1.293(17) . ?
C51 C52 1.525(18) . ?
C71 C72 1.53(2) . ?
C71 C72A 1.52(2) . ?
C46 C47 1.510(16) . ?
C81 C82 1.528(19) . ?
C76 C77 1.501(18) . ?
C31 C32 1.529(19) . ?
C31 C32A 1.52(2) . ?
C41 C42 1.527(18) . ?
C56 C57 1.513(18) . ?
C21 C22 1.523(19) . ?
C36 C37 1.57(2) . ?
C36 C37A 1.57(2) . ?
C26 C27 1.527(19) . ?
C96 C97 1.553(19) . ?
C61 C62 1.566(18) . ?
C91 C92 1.55(3) . ?
C91 C92A 1.56(2) . ?
C86 C87 1.53(3) . ?
C86 C87A 1.53(2) . ?
C57 C58 1.49(2) . ?
C57 C59 1.46(2) . ?
C57 C60 1.61(2) . ?
C57 C59A 1.52(3) . ?
C57 C58A 1.46(2) . ?
C57 C60A 1.56(2) . ?
C27 C28 1.57(2) . ?
C27 C29 1.48(2) . ?
C27 C30 1.512(19) . ?
C66 C67 1.526(19) . ?
C32 C33 1.58(2) . ?
C32 C34 1.53(2) . ?
C32 C35 1.49(3) . ?
C77 C78 1.574(19) . ?
C77 C79 1.46(2) . ?
C77 C80 1.545(19) . ?
C67 C68 1.52(2) . ?
C67 C69 1.51(2) . ?
C67 C70 1.56(2) . ?
C42 C43 1.529(19) . ?
C42 C44 1.53(2) . ?
C42 C45 1.536(19) . ?
C97 C98 1.56(2) . ?
C97 C99 1.53(2) . ?
C97 C100 1.47(2) . ?
C52 C53 1.53(2) . ?
C52 C54 1.53(2) . ?
C52 C55 1.50(2) . ?
C47 C48 1.473(18) . ?
C47 C49 1.483(19) . ?
C47 C50 1.58(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C82 C83 1.52(2) . ?
C82 C84 1.54(2) . ?
C82 C85 1.55(2) . ?
C62 C63 1.49(2) . ?
C62 C64 1.529(19) . ?
C62 C65 1.55(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C87 C88 1.56(3) . ?
C87 C89 1.51(3) . ?
C87 C90 1.63(3) . ?
C37 C38 1.51(2) . ?
C37 C39 1.65(3) . ?
C37 C40 1.55(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C22 C23 1.54(2) . ?
C22 C24 1.61(2) . ?
C22 C25 1.38(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C72 C73 1.61(3) . ?
C72 C74 1.51(3) . ?
C72 C75 1.57(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C92 C93 1.57(3) . ?
C92 C94 1.63(4) . ?
C92 C95 1.43(4) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
Cu1 O1 2.095(10) 3_666 ?
Cu1 O1 2.095(10) . ?
Cu1 O2 2.107(9) 3_666 ?
Cu1 O2 2.107(9) . ?
Cu1 N1 1.987(10) . ?
Cu1 N1 1.987(10) 3_666 ?
F1 C2 1.346(18) . ?
F2 C2 1.31(2) . ?
F4 C5 1.36(3) . ?
F3 C2 1.33(2) . ?
F5 C5 1.44(3) . ?
F6 C5 1.30(3) . ?
O1 C1 1.241(16) . ?
O2 C4 1.269(16) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C13 1.489(13) . ?
N2 C14 1.486(14) . ?
N1 C6 1.334(15) . ?
N1 C10 1.351(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.501(15) . ?
C4 C3 1.371(18) . ?
C4 C5 1.47(2) . ?
C4 C5A 1.55(2) . ?
C15 C14 1.481(19) . ?
C15 C16 1.31(2) . ?
C15 C20 1.269(19) . ?
C1 C3 1.403(19) . ?
C1 C2 1.51(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.453(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C8 1.538(17) . ?
C8 C7 1.388(18) . ?
C8 C9 1.386(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(17) . ?
C3 H3 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.370(18) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.44(2) . ?
S18 H18 1.1999 . ?
S18 C19 1.78(2) . ?
C20 H20 0.9300 . ?
C20 C106 1.40(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.19(2) . ?
C19 C106 1.45(3) . ?
Cl1 C101 1.80(2) . ?
Cl2 C103 1.818(19) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C101 Cl6 1.812(19) . ?
Cl3 C102 1.805(18) . ?
Cl4 C102 1.764(18) . ?
C102 H10H 0.9700 . ?
C102 H10I 0.9700 . ?
Cl5 C103 1.801(19) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
Cl7 C104 1.799(18) . ?
Cl8 C104 1.758(17) . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
Cl9 C105 1.744(15) . ?
Cl C105 1.736(15) . ?
C108 H10N 0.9700 . ?
C108 H10O 0.9700 . ?
C108 ClA 1.730(15) . ?
C108 Cl9A 1.742(15) . ?
C105 H10L 0.9700 . ?
C105 H10M 0.9700 . ?
C106 H106 0.9300 . ?
C32A C35A 1.49(3) . ?
C32A C33A 1.59(3) . ?
C32A C34A 1.53(3) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C92A C93A 1.57(3) . ?
C92A C94A 1.63(4) . ?
C92A C95A 1.43(3) . ?
C93A H93D 0.9600 . ?
C93A H93E 0.9600 . ?
C93A H93F 0.9600 . ?
C94A H94D 0.9600 . ?
C94A H94E 0.9600 . ?
C94A H94F 0.9600 . ?
C95A H95D 0.9600 . ?
C95A H95E 0.9600 . ?
C95A H95F 0.9600 . ?
C74A C72A 1.51(3) . ?
C72A C75A 1.57(3) . ?
C72A C73A 1.61(3) . ?
C75A H75D 0.9600 . ?
C75A H75E 0.9600 . ?
C75A H75F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C37A C38A 1.52(3) . ?
C37A C40A 1.56(4) . ?
C37A C39A 1.64(4) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C87A C89A 1.51(3) . ?
C87A C88A 1.56(2) . ?
C87A C90A 1.62(3) . ?
C89A H89D 0.9600 . ?
C89A H89E 0.9600 . ?
C89A H89F 0.9600 . ?
C88A H88D 0.9600 . ?
C88A H88E 0.9600 . ?
C88A H88F 0.9600 . ?
C90A H90D 0.9600 . ?
C90A H90E 0.9600 . ?
C90A H90F 0.9600 . ?
C5A F4A 1.37(3) . ?
C5A F6A 1.25(3) . ?
C5A F5A 1.44(3) . ?

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
F7 Ni1 O34 91.6(3) . . ?
F7 Ni1 O32 90.8(3) . . ?
F14 Ni1 F7 85.0(2) . . ?
F14 Ni1 O34 176.0(3) . . ?
F14 Ni1 O32 93.9(3) . . ?
O8 Ni1 F7 175.0(3) . . ?
O8 Ni1 F14 90.6(3) . . ?
O8 Ni1 O34 93.0(3) . . ?
O8 Ni1 O32 87.4(4) . . ?
O34 Ni1 O32 88.1(4) . . ?
O6 Ni1 F7 90.7(3) . . ?
O6 Ni1 F14 93.4(3) . . ?
O6 Ni1 O8 91.7(4) . . ?
O6 Ni1 O34 84.7(4) . . ?
O6 Ni1 O32 172.7(4) . . ?
F13 Ni7 F12 87.6(3) . . ?
F13 Ni7 O11 178.9(3) . . ?
F13 Ni7 O13 91.5(3) . . ?
F13 Ni7 O4 91.6(3) . . ?
F13 Ni7 O10 93.2(3) . . ?
F12 Ni7 O11 93.6(3) . . ?
F12 Ni7 O13 89.9(3) . . ?
F12 Ni7 O10 89.5(3) . . ?
O13 Ni7 O11 88.5(3) . . ?
O4 Ni7 F12 178.6(3) . . ?
O4 Ni7 O11 87.3(3) . . ?
O4 Ni7 O13 89.0(3) . . ?
O4 Ni7 O10 91.7(4) . . ?
O10 Ni7 O11 86.8(3) . . ?
O10 Ni7 O13 175.2(3) . . ?
F13 Ni8 O9 89.0(3) . . ?
F14 Ni8 F13 86.1(2) . . ?
F14 Ni8 O3 177.7(3) . . ?
F14 Ni8 O7 90.6(3) . . ?
F14 Ni8 O9 89.9(3) . . ?
O3 Ni8 F13 91.7(3) . . ?
O3 Ni8 O9 89.1(4) . . ?
O5 Ni8 F13 91.9(3) . . ?
O5 Ni8 F14 94.9(3) . . ?
O5 Ni8 O3 86.1(4) . . ?
O5 Ni8 O7 91.3(4) . . ?
O5 Ni8 O9 175.2(4) . . ?
O7 Ni8 F13 175.6(3) . . ?
O7 Ni8 O3 91.4(3) . . ?
O7 Ni8 O9 88.1(4) . . ?
F12 Ni6 F11 88.2(2) . . ?
F12 Ni6 O14 92.2(3) . . ?
F12 Ni6 O15 89.2(3) . . ?
F12 Ni6 O12 91.4(3) . . ?
F12 Ni6 O17 178.9(3) . . ?
F11 Ni6 O14 89.4(3) . . ?
F11 Ni6 O15 90.0(3) . . ?
F11 Ni6 O12 179.1(3) . . ?
F11 Ni6 O17 92.2(3) . . ?
O14 Ni6 O12 91.4(4) . . ?
O14 Ni6 O17 86.8(4) . . ?
O15 Ni6 O14 178.5(4) . . ?
O15 Ni6 O12 89.2(4) . . ?
O15 Ni6 O17 91.8(4) . . ?
O12 Ni6 O17 88.2(4) . . ?
F7 Ni2 F8 87.8(3) . . ?
F7 Ni2 O28 91.1(3) . . ?
F7 Ni2 O31 93.3(3) . . ?
F7 Ni2 O30 178.9(3) . . ?
F8 Ni2 O28 88.5(3) . . ?
F8 Ni2 O30 93.1(3) . . ?
O28 Ni2 O30 89.7(4) . . ?
O31 Ni2 F8 91.3(3) . . ?
O31 Ni2 O28 175.6(4) . . ?
O31 Ni2 O30 85.9(4) . . ?
O33 Ni2 F7 91.3(3) . . ?
O33 Ni2 F8 176.4(4) . . ?
O33 Ni2 O28 88.0(4) . . ?
O33 Ni2 O31 92.2(4) . . ?
O33 Ni2 O30 87.9(4) . . ?
F10 Ni5 O16 89.6(3) . . ?
F10 Ni5 O19 90.5(3) . . ?
F11 Ni5 F10 90.5(3) . . ?
F11 Ni5 O16 91.3(3) . . ?
F11 Ni5 O19 89.0(3) . . ?
F11 Ni5 O35 91.1(3) . . ?
F11 Ni5 O21 176.2(4) . . ?
O19 Ni5 O16 179.7(4) . . ?
O35 Ni5 F10 177.9(4) . . ?
O35 Ni5 O16 91.8(4) . . ?
O35 Ni5 O19 88.1(4) . . ?
O21 Ni5 F10 93.1(4) . . ?
O21 Ni5 O16 87.5(4) . . ?
O21 Ni5 O19 92.1(4) . . ?
O21 Ni5 O35 85.4(4) . . ?
F10 Ni4 O23 88.9(3) . . ?
F10 Ni4 O20 93.1(3) . . ?
F10 Ni4 O22 91.2(3) . . ?
F9 Ni4 F10 89.0(3) . . ?
F9 Ni4 O23 90.8(3) . . ?
F9 Ni4 O20 90.7(3) . . ?
F9 Ni4 O22 178.8(4) . . ?
F9 Ni4 O25 92.8(3) . . ?
O23 Ni4 O22 88.1(4) . . ?
O20 Ni4 O23 177.5(4) . . ?
O20 Ni4 O22 90.4(4) . . ?
O25 Ni4 F10 178.0(4) . . ?
O25 Ni4 O23 91.9(4) . . ?
O25 Ni4 O20 86.0(4) . . ?
O25 Ni4 O22 87.0(4) . . ?
F9 Ni3 O27 88.6(3) . . ?
F9 Ni3 O24 90.1(3) . . ?
F9 Ni3 O26 91.5(3) . . ?
F8 Ni3 F9 89.9(3) . . ?
F8 Ni3 O27 92.0(4) . . ?
F8 Ni3 O24 87.7(3) . . ?
F8 Ni3 O26 178.3(4) . . ?
F8 Ni3 O29 91.7(3) . . ?
O27 Ni3 O24 178.6(4) . . ?
O26 Ni3 O27 88.9(4) . . ?
O26 Ni3 O24 91.4(4) . . ?
O29 Ni3 F9 178.1(4) . . ?
O29 Ni3 O27 92.4(4) . . ?
O29 Ni3 O24 89.0(4) . . ?
O29 Ni3 O26 86.9(4) . . ?
F7 Cr1 O34 91.6(3) . . ?
F7 Cr1 O32 90.8(3) . . ?
F14 Cr1 F7 85.0(2) . . ?
F14 Cr1 O34 176.0(3) . . ?
F14 Cr1 O32 93.9(3) . . ?
O8 Cr1 F7 175.0(3) . . ?
O8 Cr1 F14 90.6(3) . . ?
O8 Cr1 O34 93.0(3) . . ?
O8 Cr1 O32 87.4(4) . . ?
O34 Cr1 O32 88.1(4) . . ?
O6 Cr1 F7 90.7(3) . . ?
O6 Cr1 F14 93.4(3) . . ?
O6 Cr1 O8 91.7(4) . . ?
O6 Cr1 O34 84.7(4) . . ?
O6 Cr1 O32 172.7(4) . . ?
F13 Cr7 F12 87.6(3) . . ?
F13 Cr7 O11 178.9(3) . . ?
F13 Cr7 O13 91.5(3) . . ?
F13 Cr7 O4 91.6(3) . . ?
F13 Cr7 O10 93.2(3) . . ?
F12 Cr7 O11 93.6(3) . . ?
F12 Cr7 O13 89.9(3) . . ?
F12 Cr7 O10 89.5(3) . . ?
O13 Cr7 O11 88.5(3) . . ?
O4 Cr7 F12 178.6(3) . . ?
O4 Cr7 O11 87.3(3) . . ?
O4 Cr7 O13 89.0(3) . . ?
O4 Cr7 O10 91.7(4) . . ?
O10 Cr7 O11 86.8(3) . . ?
O10 Cr7 O13 175.2(3) . . ?
F13 Cr8 O9 89.0(3) . . ?
F14 Cr8 F13 86.1(2) . . ?
F14 Cr8 O3 177.7(3) . . ?
F14 Cr8 O7 90.6(3) . . ?
F14 Cr8 O9 89.9(3) . . ?
O3 Cr8 F13 91.7(3) . . ?
O3 Cr8 O9 89.1(4) . . ?
O5 Cr8 F13 91.9(3) . . ?
O5 Cr8 F14 94.9(3) . . ?
O5 Cr8 O3 86.1(4) . . ?
O5 Cr8 O7 91.3(4) . . ?
O5 Cr8 O9 175.2(4) . . ?
O7 Cr8 F13 175.6(3) . . ?
O7 Cr8 O3 91.4(3) . . ?
O7 Cr8 O9 88.1(4) . . ?
F12 Cr6 F11 88.2(2) . . ?
F12 Cr6 O14 92.2(3) . . ?
F12 Cr6 O15 89.2(3) . . ?
F12 Cr6 O12 91.4(3) . . ?
F12 Cr6 O17 178.9(3) . . ?
F11 Cr6 O14 89.4(3) . . ?
F11 Cr6 O15 90.0(3) . . ?
F11 Cr6 O12 179.1(3) . . ?
F11 Cr6 O17 92.2(3) . . ?
O14 Cr6 O12 91.4(4) . . ?
O14 Cr6 O17 86.8(4) . . ?
O15 Cr6 O14 178.5(4) . . ?
O15 Cr6 O12 89.2(4) . . ?
O15 Cr6 O17 91.8(4) . . ?
O12 Cr6 O17 88.2(4) . . ?
F7 Cr2 F8 87.8(3) . . ?
F7 Cr2 O28 91.1(3) . . ?
F7 Cr2 O31 93.3(3) . . ?
F7 Cr2 O30 178.9(3) . . ?
F8 Cr2 O28 88.5(3) . . ?
F8 Cr2 O30 93.1(3) . . ?
O28 Cr2 O30 89.7(4) . . ?
O31 Cr2 F8 91.3(3) . . ?
O31 Cr2 O28 175.6(4) . . ?
O31 Cr2 O30 85.9(4) . . ?
O33 Cr2 F7 91.3(3) . . ?
O33 Cr2 F8 176.4(4) . . ?
O33 Cr2 O28 88.0(4) . . ?
O33 Cr2 O31 92.2(4) . . ?
O33 Cr2 O30 87.9(4) . . ?
F10 Cr5 O16 89.6(3) . . ?
F10 Cr5 O19 90.5(3) . . ?
F11 Cr5 F10 90.5(3) . . ?
F11 Cr5 O16 91.3(3) . . ?
F11 Cr5 O19 89.0(3) . . ?
F11 Cr5 O35 91.1(3) . . ?
F11 Cr5 O21 176.2(4) . . ?
O19 Cr5 O16 179.7(4) . . ?
O35 Cr5 F10 177.9(4) . . ?
O35 Cr5 O16 91.8(4) . . ?
O35 Cr5 O19 88.1(4) . . ?
O21 Cr5 F10 93.1(4) . . ?
O21 Cr5 O16 87.5(4) . . ?
O21 Cr5 O19 92.1(4) . . ?
O21 Cr5 O35 85.4(4) . . ?
F10 Cr4 O23 88.9(3) . . ?
F10 Cr4 O20 93.1(3) . . ?
F10 Cr4 O22 91.2(3) . . ?
F9 Cr4 F10 89.0(3) . . ?
F9 Cr4 O23 90.8(3) . . ?
F9 Cr4 O20 90.7(3) . . ?
F9 Cr4 O22 178.8(4) . . ?
F9 Cr4 O25 92.8(3) . . ?
O23 Cr4 O22 88.1(4) . . ?
O20 Cr4 O23 177.5(4) . . ?
O20 Cr4 O22 90.4(4) . . ?
O25 Cr4 F10 178.0(4) . . ?
O25 Cr4 O23 91.9(4) . . ?
O25 Cr4 O20 86.0(4) . . ?
O25 Cr4 O22 87.0(4) . . ?
F9 Cr3 O27 88.6(3) . . ?
F9 Cr3 O24 90.1(3) . . ?
F9 Cr3 O26 91.5(3) . . ?
F8 Cr3 F9 89.9(3) . . ?
F8 Cr3 O27 92.0(4) . . ?
F8 Cr3 O24 87.7(3) . . ?
F8 Cr3 O26 178.3(4) . . ?
F8 Cr3 O29 91.7(3) . . ?
O27 Cr3 O24 178.6(4) . . ?
O26 Cr3 O27 88.9(4) . . ?
O26 Cr3 O24 91.4(4) . . ?
O29 Cr3 F9 178.1(4) . . ?
O29 Cr3 O27 92.4(4) . . ?
O29 Cr3 O24 89.0(4) . . ?
O29 Cr3 O26 86.9(4) . . ?
Ni7 F13 Ni8 122.1(3) . . ?
Cr7 F13 Cr8 122.1(3) . . ?
Ni6 F12 Ni7 122.3(3) . . ?
Cr6 F12 Cr7 122.3(3) . . ?
Ni2 F7 Ni1 121.6(3) . . ?
Cr2 F7 Cr1 121.6(3) . . ?
Ni5 F10 Ni4 123.3(3) . . ?
Cr5 F10 Cr4 123.3(3) . . ?
Ni8 F14 Ni1 121.3(3) . . ?
Cr8 F14 Cr1 121.3(3) . . ?
Ni5 F11 Ni6 123.4(3) . . ?
Cr5 F11 Cr6 123.4(3) . . ?
Ni4 F9 Ni3 124.6(3) . . ?
Cr4 F9 Cr3 124.6(3) . . ?
Ni3 F8 Ni2 122.6(3) . . ?
Cr3 F8 Cr2 122.6(3) . . ?
C41 O11 Ni7 135.2(8) . . ?
C41 O11 Cr7 135.2(8) . . ?
C46 O13 Ni7 128.0(8) . . ?
C46 O13 Cr7 128.0(8) . . ?
C21 O4 Ni7 129.8(9) . . ?
C21 O4 Cr7 129.8(9) . . ?
C36 O10 Ni7 136.1(8) . . ?
C36 O10 Cr7 136.1(8) . . ?
C51 O16 Ni5 135.0(9) . . ?
C51 O16 Cr5 135.0(9) . . ?
C31 O8 Ni1 135.2(8) . . ?
C31 O8 Cr1 135.2(8) . . ?
C46 O14 Ni6 136.7(8) . . ?
C46 O14 Cr6 136.7(8) . . ?
C96 O34 Ni1 133.2(8) . . ?
C96 O34 Cr1 133.2(8) . . ?
C71 O23 Ni4 134.9(9) . . ?
C71 O23 Cr4 134.9(9) . . ?
C51 O15 Ni6 129.3(8) . . ?
C51 O15 Cr6 129.3(8) . . ?
C81 O27 Ni3 135.5(8) . . ?
C81 O27 Cr3 135.5(8) . . ?
C91 O32 Ni1 129.7(9) . . ?
C91 O32 Cr1 129.7(9) . . ?
C81 O28 Ni2 127.5(10) . . ?
C81 O28 Cr2 127.5(10) . . ?
C26 O6 Ni1 129.1(8) . . ?
C26 O6 Cr1 129.1(8) . . ?
C61 O20 Ni4 135.2(9) . . ?
C61 O20 Cr4 135.2(9) . . ?
C91 O31 Ni2 137.9(10) . . ?
C91 O31 Cr2 137.9(10) . . ?
C41 O12 Ni6 128.6(8) . . ?
C41 O12 Cr6 128.6(8) . . ?
C61 O19 Ni5 127.1(9) . . ?
C61 O19 Cr5 127.1(9) . . ?
C66 O22 Ni4 128.1(9) . . ?
C66 O22 Cr4 128.1(9) . . ?
C21 O3 Ni8 133.5(8) . . ?
C21 O3 Cr8 133.5(8) . . ?
C76 O25 Ni4 133.6(9) . . ?
C76 O25 Cr4 133.6(9) . . ?
C56 O35 Ni5 131.7(9) . . ?
C56 O35 Cr5 131.7(9) . . ?
C56 O17 Ni6 134.7(9) . . ?
C56 O17 Cr6 134.7(9) . . ?
C66 O21 Ni5 135.8(9) . . ?
C66 O21 Cr5 135.8(9) . . ?
C26 O5 Ni8 135.5(9) . . ?
C26 O5 Cr8 135.5(9) . . ?
C31 O7 Ni8 130.7(8) . . ?
C31 O7 Cr8 130.7(8) . . ?
C96 O33 Ni2 135.8(8) . . ?
C96 O33 Cr2 135.8(8) . . ?
C71 O24 Ni3 133.3(9) . . ?
C71 O24 Cr3 133.3(9) . . ?
C76 O26 Ni3 136.4(9) . . ?
C76 O26 Cr3 136.4(9) . . ?
C36 O9 Ni8 126.2(9) . . ?
C36 O9 Cr8 126.2(9) . . ?
C86 O30 Ni2 133.4(9) . . ?
C86 O30 Cr2 133.4(9) . . ?
C86 O29 Ni3 127.5(10) . . ?
C86 O29 Cr3 127.5(10) . . ?
O16 C51 C52 117.3(14) . . ?
O15 C51 O16 125.0(12) . . ?
O15 C51 C52 117.7(13) . . ?
O23 C71 C72 113.2(14) . . ?
O23 C71 C72A 115.3(17) . . ?
O24 C71 O23 126.4(13) . . ?
O24 C71 C72 120.0(14) . . ?
O24 C71 C72A 117.5(17) . . ?
O13 C46 C47 119.2(13) . . ?
O14 C46 O13 124.8(11) . . ?
O14 C46 C47 116.0(11) . . ?
O27 C81 O28 124.9(13) . . ?
O27 C81 C82 117.5(13) . . ?
O28 C81 C82 117.5(14) . . ?
O25 C76 O26 124.6(12) . . ?
O25 C76 C77 118.5(13) . . ?
O26 C76 C77 116.8(14) . . ?
O8 C31 O7 126.6(11) . . ?
O8 C31 C32 117.1(13) . . ?
O8 C31 C32A 117.3(14) . . ?
O7 C31 C32 116.2(14) . . ?
O7 C31 C32A 115.5(15) . . ?
O11 C41 O12 124.6(12) . . ?
O11 C41 C42 120.0(13) . . ?
O12 C41 C42 115.3(12) . . ?
O35 C56 O17 123.7(12) . . ?
O35 C56 C57 118.6(14) . . ?
O17 C56 C57 117.7(14) . . ?
O4 C21 O3 125.3(12) . . ?
O4 C21 C22 115.7(13) . . ?
O3 C21 C22 118.8(13) . . ?
O10 C36 O9 126.8(12) . . ?
O10 C36 C37 116.4(13) . . ?
O10 C36 C37A 114.7(17) . . ?
O9 C36 C37 115.7(13) . . ?
O9 C36 C37A 116.9(17) . . ?
O6 C26 O5 125.4(13) . . ?
O6 C26 C27 120.9(12) . . ?
O5 C26 C27 113.5(14) . . ?
O34 C96 C97 116.9(14) . . ?
O33 C96 O34 124.1(12) . . ?
O33 C96 C97 119.0(12) . . ?
O20 C61 O19 125.6(12) . . ?
O20 C61 C62 120.5(14) . . ?
O19 C61 C62 113.7(15) . . ?
O32 C91 O31 124.8(13) . . ?
O32 C91 C92 121.7(18) . . ?
O32 C91 C92A 118.4(15) . . ?
O31 C91 C92 112.3(18) . . ?
O31 C91 C92A 115.2(16) . . ?
O30 C86 O29 125.3(13) . . ?
O30 C86 C87 127(2) . . ?
O30 C86 C87A 116.4(16) . . ?
O29 C86 C87 107(2) . . ?
O29 C86 C87A 118.1(16) . . ?
C56 C57 C60 106.3(15) . . ?
C56 C57 C59A 107.1(18) . . ?
C56 C57 C60A 104.5(17) . . ?
C58 C57 C56 106.2(19) . . ?
C58 C57 C60 105(2) . . ?
C59 C57 C56 108.7(16) . . ?
C59 C57 C58 123(2) . . ?
C59 C57 C60 106(2) . . ?
C59A C57 C60A 101(2) . . ?
C58A C57 C56 109(2) . . ?
C58A C57 C59A 108(2) . . ?
C58A C57 C60A 125(2) . . ?
C26 C27 C28 108.9(12) . . ?
C29 C27 C26 107.3(13) . . ?
C29 C27 C28 109.9(14) . . ?
C29 C27 C30 109.4(15) . . ?
C30 C27 C26 112.3(13) . . ?
C30 C27 C28 109.1(13) . . ?
O22 C66 C67 113.2(16) . . ?
O21 C66 O22 127.0(13) . . ?
O21 C66 C67 119.8(14) . . ?
C31 C32 C33 110.0(16) . . ?
C34 C32 C31 111.5(16) . . ?
C34 C32 C33 108(2) . . ?
C35 C32 C31 107.4(18) . . ?
C35 C32 C33 112.7(19) . . ?
C35 C32 C34 107.0(19) . . ?
C76 C77 C78 109.9(13) . . ?
C76 C77 C80 104.9(12) . . ?
C79 C77 C76 109.2(14) . . ?
C79 C77 C78 108.0(12) . . ?
C79 C77 C80 115.7(16) . . ?
C80 C77 C78 109.1(13) . . ?
C66 C67 C70 106.2(13) . . ?
C68 C67 C66 115.9(14) . . ?
C68 C67 C70 107.8(14) . . ?
C69 C67 C66 106.3(14) . . ?
C69 C67 C68 111.0(14) . . ?
C69 C67 C70 109.4(15) . . ?
C41 C42 C43 110.5(12) . . ?
C41 C42 C44 106.9(12) . . ?
C41 C42 C45 107.9(12) . . ?
C43 C42 C44 112.6(13) . . ?
C43 C42 C45 108.5(13) . . ?
C44 C42 C45 110.3(14) . . ?
C96 C97 C98 103.4(12) . . ?
C99 C97 C96 106.2(12) . . ?
C99 C97 C98 108.2(15) . . ?
C100 C97 C96 112.2(14) . . ?
C100 C97 C98 113.1(13) . . ?
C100 C97 C99 113.0(16) . . ?
C51 C52 C53 104.8(13) . . ?
C51 C52 C54 108.0(13) . . ?
C54 C52 C53 109.4(14) . . ?
C55 C52 C51 112.8(14) . . ?
C55 C52 C53 111.4(15) . . ?
C55 C52 C54 110.1(15) . . ?
C46 C47 C50 100.6(11) . . ?
C48 C47 C46 113.1(12) . . ?
C48 C47 C49 110.2(14) . . ?
C48 C47 C50 111.1(13) . . ?
C49 C47 C46 112.5(12) . . ?
C49 C47 C50 109.1(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C82 C84 111.1(12) . . ?
C81 C82 C85 105.8(12) . . ?
C83 C82 C81 105.3(14) . . ?
C83 C82 C84 107.0(14) . . ?
C83 C82 C85 111.8(15) . . ?
C84 C82 C85 115.4(17) . . ?
C63 C62 C61 110.7(13) . . ?
C63 C62 C64 110.8(13) . . ?
C63 C62 C65 110.9(15) . . ?
C64 C62 C61 105.9(12) . . ?
C64 C62 C65 109.5(16) . . ?
C65 C62 C61 108.9(13) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C86 C87 C88 109(3) . . ?
C86 C87 C90 105(2) . . ?
C88 C87 C90 104(3) . . ?
C89 C87 C86 114(3) . . ?
C89 C87 C88 111(3) . . ?
C89 C87 C90 113(3) . . ?
C36 C37 C39 100.6(18) . . ?
C38 C37 C36 108.7(16) . . ?
C38 C37 C39 102(2) . . ?
C38 C37 C40 113(2) . . ?
C40 C37 C36 112.6(17) . . ?
C40 C37 C39 119.5(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C21 C22 C23 108.9(14) . . ?
C21 C22 C24 103.3(14) . . ?
C23 C22 C24 100.5(14) . . ?
C25 C22 C21 113.9(14) . . ?
C25 C22 C23 116.2(18) . . ?
C25 C22 C24 112.6(18) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C71 C72 C73 109.7(17) . . ?
C71 C72 C75 103.0(18) . . ?
C74 C72 C71 113.5(17) . . ?
C74 C72 C73 113(2) . . ?
C74 C72 C75 111(2) . . ?
C75 C72 C73 106(2) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C91 C92 C93 108(2) . . ?
C91 C92 C94 106(3) . . ?
C93 C92 C94 105(3) . . ?
C95 C92 C91 110(3) . . ?
C95 C92 C93 110(3) . . ?
C95 C92 C94 117(3) . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1 Cu1 O1 180.0(4) . 3_666 ?
O1 Cu1 O2 91.7(4) 3_666 . ?
O1 Cu1 O2 88.3(4) . . ?
O1 Cu1 O2 88.3(4) 3_666 3_666 ?
O1 Cu1 O2 91.7(4) . 3_666 ?
O2 Cu1 O2 180.0(4) 3_666 . ?
N1 Cu1 O1 91.1(4) 3_666 3_666 ?
N1 Cu1 O1 88.9(4) . 3_666 ?
N1 Cu1 O1 91.1(4) . . ?
N1 Cu1 O1 88.9(4) 3_666 . ?
N1 Cu1 O2 90.5(4) . 3_666 ?
N1 Cu1 O2 89.5(4) 3_666 3_666 ?
N1 Cu1 O2 89.5(4) . . ?
N1 Cu1 O2 90.5(4) 3_666 . ?
N1 Cu1 N1 180.0(3) . 3_666 ?
C1 O1 Cu1 124.7(10) . . ?
C4 O2 Cu1 124.9(9) . . ?
H2A N2 H2B 108.1 . . ?
C13 N2 H2A 109.5 . . ?
C13 N2 H2B 109.5 . . ?
C14 N2 H2A 109.5 . . ?
C14 N2 H2B 109.5 . . ?
C14 N2 C13 110.8(9) . . ?
C6 N1 Cu1 123.2(8) . . ?
C6 N1 C10 117.2(11) . . ?
C10 N1 Cu1 119.6(9) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
N2 C13 C12 114.1(9) . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
O2 C4 C3 127.5(14) . . ?
O2 C4 C5 106.7(17) . . ?
O2 C4 C5A 119.3(18) . . ?
C3 C4 C5 125.8(18) . . ?
C3 C4 C5A 112.6(18) . . ?
C16 C15 C14 123.1(15) . . ?
C20 C15 C14 116.8(16) . . ?
C20 C15 C16 118.7(17) . . ?
O1 C1 C3 128.3(15) . . ?
O1 C1 C2 114.2(15) . . ?
C3 C1 C2 117.5(16) . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C11 C12 C13 116.6(12) . . ?
C11 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C12 C11 C8 111.8(12) . . ?
H11A C11 H11B 107.9 . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
C7 C8 C11 120.3(12) . . ?
C9 C8 C11 121.5(13) . . ?
C9 C8 C7 117.8(13) . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C7 122.0(12) . . ?
C7 C6 H6 119.0 . . ?
C4 C3 C1 125.4(14) . . ?
C4 C3 H3 117.3 . . ?
C1 C3 H3 117.3 . . ?
N2 C14 H14A 107.8 . . ?
N2 C14 H14B 107.8 . . ?
C15 C14 N2 117.9(12) . . ?
C15 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C9 123.8(13) . . ?
C9 C10 H10 118.1 . . ?
F1 C2 C1 106.8(14) . . ?
F2 C2 F1 108.3(16) . . ?
F2 C2 F3 105.7(17) . . ?
F2 C2 C1 116.6(17) . . ?
F3 C2 F1 108.5(17) . . ?
F3 C2 C1 110.7(16) . . ?
C8 C7 C6 119.3(13) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(14) . . ?
C10 C9 H9 120.5 . . ?
F4 C5 F5 101(2) . . ?
F4 C5 C4 111(2) . . ?
F5 C5 C4 107.2(18) . . ?
F6 C5 F4 114(2) . . ?
F6 C5 F5 106(2) . . ?
F6 C5 C4 116(2) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(18) . . ?
C17 C16 H16 120.4 . . ?
C19 S18 H18 109.5 . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C106 120(2) . . ?
C106 C20 H20 119.8 . . ?
C16 C17 H17 116.5 . . ?
C19 C17 C16 127(2) . . ?
C19 C17 H17 116.5 . . ?
C17 C19 S18 121(2) . . ?
C17 C19 C106 112(2) . . ?
C106 C19 S18 126.8(17) . . ?
Cl1 C101 H10D 110.3 . . ?
Cl1 C101 H10E 110.3 . . ?
Cl1 C101 Cl6 107.2(18) . . ?
H10D C101 H10E 108.5 . . ?
Cl6 C101 H10D 110.3 . . ?
Cl6 C101 H10E 110.3 . . ?
Cl3 C102 H10H 113.6 . . ?
Cl3 C102 H10I 113.6 . . ?
Cl4 C102 Cl3 90.0(12) . . ?
Cl4 C102 H10H 113.6 . . ?
Cl4 C102 H10I 113.6 . . ?
H10H C102 H10I 110.9 . . ?
Cl2 C103 H10F 109.8 . . ?
Cl2 C103 H10G 109.8 . . ?
Cl5 C103 Cl2 109(2) . . ?
Cl5 C103 H10F 109.8 . . ?
Cl5 C103 H10G 109.8 . . ?
H10F C103 H10G 108.3 . . ?
Cl7 C104 H10J 113.4 . . ?
Cl7 C104 H10K 113.4 . . ?
Cl8 C104 Cl7 91.3(11) . . ?
Cl8 C104 H10J 113.4 . . ?
Cl8 C104 H10K 113.4 . . ?
H10J C104 H10K 110.7 . . ?
H10N C108 H10O 109.9 . . ?
ClA C108 H10N 112.3 . . ?
ClA C108 H10O 112.3 . . ?
ClA C108 Cl9A 97.2(13) . . ?
Cl9A C108 H10N 112.3 . . ?
Cl9A C108 H10O 112.3 . . ?
Cl9 C105 H10L 111.6 . . ?
Cl9 C105 H10M 111.6 . . ?
Cl C105 Cl9 101(2) . . ?
Cl C105 H10L 111.6 . . ?
Cl C105 H10M 111.6 . . ?
H10L C105 H10M 109.4 . . ?
C20 C106 C19 121.7(19) . . ?
C20 C106 H106 119.2 . . ?
C19 C106 H106 119.2 . . ?
C31 C32A C33A 107(2) . . ?
C31 C32A C34A 110.6(19) . . ?
C35A C32A C31 111(2) . . ?
C35A C32A C33A 110(2) . . ?
C35A C32A C34A 108(2) . . ?
C34A C32A C33A 111(2) . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C91 C92A C93A 106.7(17) . . ?
C91 C92A C94A 106(2) . . ?
C93A C92A C94A 105(2) . . ?
C95A C92A C91 110.9(18) . . ?
C95A C92A C93A 111(3) . . ?
C95A C92A C94A 117(2) . . ?
C92A C93A H93D 109.5 . . ?
C92A C93A H93E 109.5 . . ?
C92A C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C92A C94A H94D 109.5 . . ?
C92A C94A H94E 109.5 . . ?
C92A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C92A C95A H95D 109.5 . . ?
C92A C95A H95E 109.5 . . ?
C92A C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C71 C72A C75A 102(2) . . ?
C71 C72A C73A 110(2) . . ?
C74A C72A C71 115(3) . . ?
C74A C72A C75A 110(3) . . ?
C74A C72A C73A 114(3) . . ?
C75A C72A C73A 105(3) . . ?
C72A C75A H75D 109.5 . . ?
C72A C75A H75E 109.5 . . ?
C72A C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C36 C37A C39A 106(2) . . ?
C38A C37A C36 107(2) . . ?
C38A C37A C40A 109(3) . . ?
C38A C37A C39A 105(3) . . ?
C40A C37A C36 111(3) . . ?
C40A C37A C39A 118(3) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C86 C87A C88A 109.8(17) . . ?
C86 C87A C90A 103.8(16) . . ?
C89A C87A C86 110.3(18) . . ?
C89A C87A C88A 112(2) . . ?
C89A C87A C90A 115(2) . . ?
C88A C87A C90A 105(2) . . ?
C87A C89A H89D 109.5 . . ?
C87A C89A H89E 109.5 . . ?
C87A C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87A C90A H90D 109.5 . . ?
C87A C90A H90E 109.5 . . ?
C87A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
F4A C5A C4 107(2) . . ?
F4A C5A F5A 93(2) . . ?
F6A C5A C4 117(3) . . ?
F6A C5A F4A 118(3) . . ?
F6A C5A F5A 110(3) . . ?
F5A C5A C4 109.2(18) . . ?

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
Ni1 O8 C31 O7 -20(2) . . . . ?
Ni1 O8 C31 C32 155.9(13) . . . . ?
Ni1 O34 C96 O33 -22(2) . . . . ?
Ni1 O34 C96 C97 156.0(10) . . . . ?
Ni1 O32 C91 O31 -27(2) . . . . ?
Ni1 O32 C91 C92 167(2) . . . . ?
Ni1 O6 C26 O5 -31.6(19) . . . . ?
Ni1 O6 C26 C27 144.0(10) . . . . ?
Ni7 O11 C41 O12 -15(2) . . . . ?
Ni7 O11 C41 C42 163.8(9) . . . . ?
Ni7 O13 C46 O14 -24.0(17) . . . . ?
Ni7 O13 C46 C47 154.7(9) . . . . ?
Ni7 O4 C21 O3 14(2) . . . . ?
Ni7 O4 C21 C22 -161.5(10) . . . . ?
Ni7 O10 C36 O9 5(3) . . . . ?
Ni7 O10 C36 C37 -162.1(13) . . . . ?
Ni8 O3 C21 O4 23(2) . . . . ?
Ni8 O3 C21 C22 -162.2(10) . . . . ?
Ni8 O5 C26 O6 13(2) . . . . ?
Ni8 O5 C26 C27 -162.5(9) . . . . ?
Ni8 O7 C31 O8 1(2) . . . . ?
Ni8 O7 C31 C32 -174.6(12) . . . . ?
Ni8 O9 C36 O10 27(2) . . . . ?
Ni8 O9 C36 C37 -166.2(13) . . . . ?
Ni6 O14 C46 O13 -5(2) . . . . ?
Ni6 O14 C46 C47 176.4(9) . . . . ?
Ni6 O15 C51 O16 19.1(19) . . . . ?
Ni6 O15 C51 C52 -158.9(9) . . . . ?
Ni6 O12 C41 O11 -21.4(18) . . . . ?
Ni6 O12 C41 C42 160.2(9) . . . . ?
Ni6 O17 C56 O35 17(2) . . . . ?
Ni6 O17 C56 C57 -161.5(9) . . . . ?
Ni2 O28 C81 O27 20.7(19) . . . . ?
Ni2 O28 C81 C82 -161.5(9) . . . . ?
Ni2 O31 C91 O32 12(2) . . . . ?
Ni2 O31 C91 C92 179(2) . . . . ?
Ni2 O33 C96 O34 -3(2) . . . . ?
Ni2 O33 C96 C97 179.0(10) . . . . ?
Ni2 O30 C86 O29 22(2) . . . . ?
Ni2 O30 C86 C87 -147(3) . . . . ?
Ni5 O16 C51 O15 12(2) . . . . ?
Ni5 O16 C51 C52 -170.1(9) . . . . ?
Ni5 O19 C61 O20 -25.9(18) . . . . ?
Ni5 O19 C61 C62 150.7(9) . . . . ?
Ni5 O35 C56 O17 16(2) . . . . ?
Ni5 O35 C56 C57 -166.1(9) . . . . ?
Ni5 O21 C66 O22 -18(2) . . . . ?
Ni5 O21 C66 C67 161.0(10) . . . . ?
Ni4 O23 C71 O24 -4(2) . . . . ?
Ni4 O23 C71 C72 168.2(12) . . . . ?
Ni4 O20 C61 O19 -2(2) . . . . ?
Ni4 O20 C61 C62 -178.5(9) . . . . ?
Ni4 O22 C66 O21 -9(2) . . . . ?
Ni4 O22 C66 C67 172.0(9) . . . . ?
Ni4 O25 C76 O26 -6(2) . . . . ?
Ni4 O25 C76 C77 177.8(9) . . . . ?
Ni3 O27 C81 O28 15(2) . . . . ?
Ni3 O27 C81 C82 -163.2(10) . . . . ?
Ni3 O24 C71 O23 -7(2) . . . . ?
Ni3 O24 C71 C72 -178.5(12) . . . . ?
Ni3 O26 C76 O25 -5(2) . . . . ?
Ni3 O26 C76 C77 171.2(10) . . . . ?
Ni3 O29 C86 O30 18(2) . . . . ?
Ni3 O29 C86 C87 -172(2) . . . . ?
Cr1 O8 C31 O7 -20(2) . . . . ?
Cr1 O8 C31 C32A 170.3(15) . . . . ?
Cr1 O34 C96 O33 -22(2) . . . . ?
Cr1 O34 C96 C97 156.0(10) . . . . ?
Cr1 O32 C91 O31 -27(2) . . . . ?
Cr1 O32 C91 C92A 138.1(15) . . . . ?
Cr1 O6 C26 O5 -31.6(19) . . . . ?
Cr1 O6 C26 C27 144.0(10) . . . . ?
Cr7 O11 C41 O12 -15(2) . . . . ?
Cr7 O11 C41 C42 163.8(9) . . . . ?
Cr7 O13 C46 O14 -24.0(17) . . . . ?
Cr7 O13 C46 C47 154.7(9) . . . . ?
Cr7 O4 C21 O3 14(2) . . . . ?
Cr7 O4 C21 C22 -161.5(10) . . . . ?
Cr7 O10 C36 O9 5(3) . . . . ?
Cr7 O10 C36 C37A 169.8(18) . . . . ?
Cr8 O3 C21 O4 23(2) . . . . ?
Cr8 O3 C21 C22 -162.2(10) . . . . ?
Cr8 O5 C26 O6 13(2) . . . . ?
Cr8 O5 C26 C27 -162.5(9) . . . . ?
Cr8 O7 C31 O8 1(2) . . . . ?
Cr8 O7 C31 C32A 171.1(15) . . . . ?
Cr8 O9 C36 O10 27(2) . . . . ?
Cr8 O9 C36 C37A -137.9(19) . . . . ?
Cr6 O14 C46 O13 -5(2) . . . . ?
Cr6 O14 C46 C47 176.4(9) . . . . ?
Cr6 O15 C51 O16 19.1(19) . . . . ?
Cr6 O15 C51 C52 -158.9(9) . . . . ?
Cr6 O12 C41 O11 -21.4(18) . . . . ?
Cr6 O12 C41 C42 160.2(9) . . . . ?
Cr6 O17 C56 O35 17(2) . . . . ?
Cr6 O17 C56 C57 -161.5(9) . . . . ?
Cr2 O28 C81 O27 20.7(19) . . . . ?
Cr2 O28 C81 C82 -161.5(9) . . . . ?
Cr2 O31 C91 O32 12(2) . . . . ?
Cr2 O31 C91 C92A -153.7(14) . . . . ?
Cr2 O33 C96 O34 -3(2) . . . . ?
Cr2 O33 C96 C97 179.0(10) . . . . ?
Cr2 O30 C86 O29 22(2) . . . . ?
Cr2 O30 C86 C87A -163.5(13) . . . . ?
Cr5 O16 C51 O15 12(2) . . . . ?
Cr5 O16 C51 C52 -170.1(9) . . . . ?
Cr5 O19 C61 O20 -25.9(18) . . . . ?
Cr5 O19 C61 C62 150.7(9) . . . . ?
Cr5 O35 C56 O17 16(2) . . . . ?
Cr5 O35 C56 C57 -166.1(9) . . . . ?
Cr5 O21 C66 O22 -18(2) . . . . ?
Cr5 O21 C66 C67 161.0(10) . . . . ?
Cr4 O23 C71 O24 -4(2) . . . . ?
Cr4 O23 C71 C72A -173.7(16) . . . . ?
Cr4 O20 C61 O19 -2(2) . . . . ?
Cr4 O20 C61 C62 -178.5(9) . . . . ?
Cr4 O22 C66 O21 -9(2) . . . . ?
Cr4 O22 C66 C67 172.0(9) . . . . ?
Cr4 O25 C76 O26 -6(2) . . . . ?
Cr4 O25 C76 C77 177.8(9) . . . . ?
Cr3 O27 C81 O28 15(2) . . . . ?
Cr3 O27 C81 C82 -163.2(10) . . . . ?
Cr3 O24 C71 O23 -7(2) . . . . ?
Cr3 O24 C71 C72A 162.8(17) . . . . ?
Cr3 O26 C76 O25 -5(2) . . . . ?
Cr3 O26 C76 C77 171.2(10) . . . . ?
Cr3 O29 C86 O30 18(2) . . . . ?
Cr3 O29 C86 C87A -156.7(14) . . . . ?
O11 C41 C42 C43 -5.2(18) . . . . ?
O11 C41 C42 C44 117.6(14) . . . . ?
O11 C41 C42 C45 -123.7(14) . . . . ?
O13 C46 C47 C48 136.7(13) . . . . ?
O13 C46 C47 C49 11.2(19) . . . . ?
O13 C46 C47 C50 -104.8(14) . . . . ?
O4 C21 C22 C23 -147.0(14) . . . . ?
O4 C21 C22 C24 106.8(15) . . . . ?
O4 C21 C22 C25 -16(2) . . . . ?
O10 C36 C37 C38 -24(3) . . . . ?
O10 C36 C37 C39 -130.4(16) . . . . ?
O10 C36 C37 C40 101(2) . . . . ?
O10 C36 C37A C38A 66(4) . . . . ?
O10 C36 C37A C40A -175(3) . . . . ?
O10 C36 C37A C39A -45(3) . . . . ?
O16 C51 C52 C53 -113.7(14) . . . . ?
O16 C51 C52 C54 129.7(14) . . . . ?
O16 C51 C52 C55 8(2) . . . . ?
O8 C31 C32 C33 -167.0(19) . . . . ?
O8 C31 C32 C34 -47(3) . . . . ?
O8 C31 C32 C35 70(2) . . . . ?
O8 C31 C32A C35A 106(2) . . . . ?
O8 C31 C32A C33A -134(2) . . . . ?
O8 C31 C32A C34A -13(3) . . . . ?
O14 C46 C47 C48 -44.5(17) . . . . ?
O14 C46 C47 C49 -170.0(15) . . . . ?
O14 C46 C47 C50 74.0(15) . . . . ?
O34 C96 C97 C98 134.4(13) . . . . ?
O34 C96 C97 C99 -111.8(16) . . . . ?
O34 C96 C97 C100 12(2) . . . . ?
O23 C71 C72 C73 -174.9(18) . . . . ?
O23 C71 C72 C74 -47(2) . . . . ?
O23 C71 C72 C75 73(2) . . . . ?
O23 C71 C72A C74A 1(3) . . . . ?
O23 C71 C72A C75A 120(3) . . . . ?
O23 C71 C72A C73A -129(3) . . . . ?
O15 C51 C52 C53 64.4(17) . . . . ?
O15 C51 C52 C54 -52.2(17) . . . . ?
O15 C51 C52 C55 -174.1(14) . . . . ?
O27 C81 C82 C83 -54.8(17) . . . . ?
O27 C81 C82 C84 -170.3(14) . . . . ?
O27 C81 C82 C85 63.7(19) . . . . ?
O32 C91 C92 C93 -45(4) . . . . ?
O32 C91 C92 C94 67(3) . . . . ?
O32 C91 C92 C95 -166(3) . . . . ?
O32 C91 C92A C93A 17(3) . . . . ?
O32 C91 C92A C94A 128.0(19) . . . . ?
O32 C91 C92A C95A -104(3) . . . . ?
O28 C81 C82 C83 127.2(14) . . . . ?
O28 C81 C82 C84 11.7(19) . . . . ?
O28 C81 C82 C85 -114.3(16) . . . . ?
O6 C26 C27 C28 15.8(18) . . . . ?
O6 C26 C27 C29 -103.1(16) . . . . ?
O6 C26 C27 C30 136.6(14) . . . . ?
O20 C61 C62 C63 -18.4(19) . . . . ?
O20 C61 C62 C64 101.7(15) . . . . ?
O20 C61 C62 C65 -140.6(16) . . . . ?
O31 C91 C92 C93 146(3) . . . . ?
O31 C91 C92 C94 -101(3) . . . . ?
O31 C91 C92 C95 26(4) . . . . ?
O31 C91 C92A C93A -177(2) . . . . ?
O31 C91 C92A C94A -66(2) . . . . ?
O31 C91 C92A C95A 62(3) . . . . ?
O12 C41 C42 C43 173.3(12) . . . . ?
O12 C41 C42 C44 -63.9(16) . . . . ?
O12 C41 C42 C45 54.8(17) . . . . ?
O19 C61 C62 C63 164.8(12) . . . . ?
O19 C61 C62 C64 -75.0(15) . . . . ?
O19 C61 C62 C65 42.6(18) . . . . ?
O22 C66 C67 C68 -2(2) . . . . ?
O22 C66 C67 C69 -125.5(15) . . . . ?
O22 C66 C67 C70 118.1(15) . . . . ?
O3 C21 C22 C23 37(2) . . . . ?
O3 C21 C22 C24 -68.6(18) . . . . ?
O3 C21 C22 C25 168.9(17) . . . . ?
O25 C76 C77 C78 -19.0(18) . . . . ?
O25 C76 C77 C79 -137.3(15) . . . . ?
O25 C76 C77 C80 98.1(17) . . . . ?
O35 C56 C57 C58 -101.3(19) . . . . ?
O35 C56 C57 C59 124(2) . . . . ?
O35 C56 C57 C60 10(2) . . . . ?
O35 C56 C57 C59A 169(2) . . . . ?
O35 C56 C57 C58A -74(2) . . . . ?
O35 C56 C57 C60A 62(3) . . . . ?
O17 C56 C57 C58 77(2) . . . . ?
O17 C56 C57 C59 -57(3) . . . . ?
O17 C56 C57 C60 -172(2) . . . . ?
O17 C56 C57 C59A -13(3) . . . . ?
O17 C56 C57 C58A 104(2) . . . . ?
O17 C56 C57 C60A -119(3) . . . . ?
O21 C66 C67 C68 179.0(15) . . . . ?
O21 C66 C67 C69 55.1(19) . . . . ?
O21 C66 C67 C70 -61.3(19) . . . . ?
O5 C26 C27 C28 -168.1(12) . . . . ?
O5 C26 C27 C29 73.0(16) . . . . ?
O5 C26 C27 C30 -47.3(17) . . . . ?
O7 C31 C32 C33 9(3) . . . . ?
O7 C31 C32 C34 129(2) . . . . ?
O7 C31 C32 C35 -114(2) . . . . ?
O7 C31 C32A C35A -65(3) . . . . ?
O7 C31 C32A C33A 55(3) . . . . ?
O7 C31 C32A C34A 176(2) . . . . ?
O33 C96 C97 C98 -47.2(17) . . . . ?
O33 C96 C97 C99 66.5(19) . . . . ?
O33 C96 C97 C100 -169.5(14) . . . . ?
O24 C71 C72 C73 -2(3) . . . . ?
O24 C71 C72 C74 125.9(19) . . . . ?
O24 C71 C72 C75 -114(2) . . . . ?
O24 C71 C72A C74A -170(3) . . . . ?
O24 C71 C72A C75A -51(3) . . . . ?
O24 C71 C72A C73A 60(3) . . . . ?
O26 C76 C77 C78 164.1(13) . . . . ?
O26 C76 C77 C79 45.8(18) . . . . ?
O26 C76 C77 C80 -78.8(18) . . . . ?
O9 C36 C37 C38 167(2) . . . . ?
O9 C36 C37 C39 61(2) . . . . ?
O9 C36 C37 C40 -67(2) . . . . ?
O9 C36 C37A C38A -127(3) . . . . ?
O9 C36 C37A C40A -8(4) . . . . ?
O9 C36 C37A C39A 122(3) . . . . ?
O30 C86 C87 C88 -17(4) . . . . ?
O30 C86 C87 C89 108(4) . . . . ?
O30 C86 C87 C90 -128(4) . . . . ?
O30 C86 C87A C89A 142(2) . . . . ?
O30 C86 C87A C88A 17(3) . . . . ?
O30 C86 C87A C90A -95(2) . . . . ?
O29 C86 C87 C88 173(3) . . . . ?
O29 C86 C87 C89 -62(3) . . . . ?
O29 C86 C87 C90 62(3) . . . . ?
O29 C86 C87A C89A -43(3) . . . . ?
O29 C86 C87A C88A -168(2) . . . . ?
O29 C86 C87A C90A 81(2) . . . . ?
Cu1 O1 C1 C3 -11(2) . . . . ?
Cu1 O1 C1 C2 170.4(9) . . . . ?
Cu1 O2 C4 C3 1.8(19) . . . . ?
Cu1 O2 C4 C5 -178.8(12) . . . . ?
Cu1 O2 C4 C5A 171.5(14) . . . . ?
Cu1 N1 C6 C7 173.5(12) . . . . ?
Cu1 N1 C10 C9 -171.8(15) . . . . ?
O1 C1 C3 C4 3(2) . . . . ?
O1 C1 C2 F1 -73.8(19) . . . . ?
O1 C1 C2 F2 165.0(15) . . . . ?
O1 C1 C2 F3 44(2) . . . . ?
O2 C4 C3 C1 2(2) . . . . ?
O2 C4 C5 F4 175(2) . . . . ?
O2 C4 C5 F5 -76(3) . . . . ?
O2 C4 C5 F6 42(2) . . . . ?
O2 C4 C5A F4A 136(2) . . . . ?
O2 C4 C5A F6A 1(4) . . . . ?
O2 C4 C5A F5A -125(3) . . . . ?
N2 C13 C12 C11 -79.3(15) . . . . ?
N1 C6 C7 C8 -1(2) . . . . ?
N1 C10 C9 C8 -3(3) . . . . ?
C13 N2 C14 C15 168.4(12) . . . . ?
C13 C12 C11 C8 -174.3(11) . . . . ?
C15 C16 C17 C19 -10(4) . . . . ?
C15 C20 C106 C19 2(4) . . . . ?
C12 C11 C8 C7 -97.4(17) . . . . ?
C12 C11 C8 C9 75(2) . . . . ?
C11 C8 C7 C6 179.8(14) . . . . ?
C11 C8 C9 C10 -178.3(16) . . . . ?
C6 N1 C10 C9 9(3) . . . . ?
C3 C4 C5 F4 -6(3) . . . . ?
C3 C4 C5 F5 103(2) . . . . ?
C3 C4 C5 F6 -138(2) . . . . ?
C3 C4 C5A F4A -53(3) . . . . ?
C3 C4 C5A F6A 172(3) . . . . ?
C3 C4 C5A F5A 46(3) . . . . ?
C3 C1 C2 F1 107.2(17) . . . . ?
C3 C1 C2 F2 -14(2) . . . . ?
C3 C1 C2 F3 -134.9(16) . . . . ?
C14 N2 C13 C12 176.4(11) . . . . ?
C14 C15 C16 C17 178.2(17) . . . . ?
C14 C15 C20 C106 -175.9(19) . . . . ?
C10 N1 C6 C7 -7(2) . . . . ?
C2 C1 C3 C4 -178.2(13) . . . . ?
C7 C8 C9 C10 -5(3) . . . . ?
C9 C8 C7 C6 7(3) . . . . ?
C5 C4 C3 C1 -177.1(16) . . . . ?
C16 C15 C14 N2 52(2) . . . . ?
C16 C15 C20 C106 -9(3) . . . . ?
C16 C17 C19 S18 -174.4(18) . . . . ?
C16 C17 C19 C106 3(4) . . . . ?
S18 C19 C106 C20 177.8(19) . . . . ?
C20 C15 C14 N2 -141.3(17) . . . . ?
C20 C15 C16 C17 12(3) . . . . ?
C17 C19 C106 C20 1(4) . . . . ?
C5A C4 C3 C1 -168.1(17) . . . . ?

_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.600
