# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/ccr4vj7
_database_code_depnum_ccdc_archive 'CCDC 689859'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/nnano.2008.404 2009
_audit_update_record             
;
2008-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2008-05-21T12:53:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C208 H362 Cr14 Cu2 F16 N4 Ni2 O74'
_chemical_formula_sum            'C208 H362 Cr14 Cu2 F16 N4 Ni2 O74'
_chemical_formula_weight         5379.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.9040(8)
_cell_length_b                   16.9000(2)
_cell_length_c                   30.7200(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8030(10)
_cell_angle_gamma                90
_cell_volume                     30706.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19547
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11296
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_T_max  0.9099

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.2673E-3
_diffrn_orient_matrix_ub_12      -0.573789E-1
_diffrn_orient_matrix_ub_13      0.80588E-2
_diffrn_orient_matrix_ub_21      -0.122242E-1
_diffrn_orient_matrix_ub_22      -0.10617E-1
_diffrn_orient_matrix_ub_23      -0.274989E-1
_diffrn_orient_matrix_ub_31      0.116775E-1
_diffrn_orient_matrix_ub_32      -0.98008E-2
_diffrn_orient_matrix_ub_33      -0.173917E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_number            122665
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         21.5
_diffrn_reflns_theta_full        21.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             17544
_reflns_number_gt                8581
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+296.2996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17544
_refine_ls_number_parameters     1413
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2669
_refine_ls_wR_factor_gt          0.216
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49013(14) 0.5194(7) 0.5640(3) 0.120(4) Uani 1 1 d D . .
O2 O 0.46677(15) 0.5546(7) 0.4997(4) 0.117(4) Uani 1 1 d D . .
C1 C 0.4719(2) 0.5465(11) 0.5407(6) 0.133(7) Uani 1 1 d D . .
C2 C 0.4525(3) 0.5651(12) 0.5664(6) 0.172(9) Uani 1 1 d D . .
C3 C 0.4298(3) 0.5296(13) 0.5394(8) 0.233(13) Uani 1 1 d D . .
H3A H 0.4259 0.553 0.5094 0.35 Uiso 1 1 calc R . .
H3B H 0.4179 0.5413 0.5549 0.35 Uiso 1 1 calc R . .
H3C H 0.4314 0.4722 0.537 0.35 Uiso 1 1 calc R . .
C4 C 0.4514(4) 0.6567(13) 0.5628(8) 0.230(12) Uani 1 1 d D . .
H4A H 0.4472 0.6722 0.5312 0.345 Uiso 1 1 calc R . .
H4B H 0.4662 0.6791 0.5771 0.345 Uiso 1 1 calc R . .
H4C H 0.44 0.6766 0.5779 0.345 Uiso 1 1 calc R . .
C5 C 0.4595(4) 0.543(2) 0.6121(6) 0.40(3) Uani 1 1 d D . .
H5A H 0.4597 0.4853 0.6146 0.601 Uiso 1 1 calc R . .
H5B H 0.4489 0.5649 0.6286 0.601 Uiso 1 1 calc R . .
H5C H 0.4747 0.5641 0.6248 0.601 Uiso 1 1 calc R . .
O3 O 0.52506(16) 0.5872(6) 0.5342(3) 0.119(4) Uani 1 1 d D . .
O4 O 0.50185(16) 0.6229(5) 0.4700(3) 0.118(4) Uani 1 1 d D . .
C6 C 0.5179(2) 0.6351(8) 0.5028(5) 0.103(5) Uani 1 1 d D . .
C7 C 0.5290(3) 0.7202(10) 0.5080(7) 0.198(11) Uani 1 1 d D . .
C8 C 0.5532(3) 0.7133(12) 0.5367(7) 0.259(14) Uani 1 1 d D . .
H8A H 0.5528 0.6969 0.5671 0.388 Uiso 1 1 calc R . .
H8B H 0.5608 0.7647 0.5379 0.388 Uiso 1 1 calc R . .
H8C H 0.5615 0.6738 0.5235 0.388 Uiso 1 1 calc R . .
C9 C 0.5287(5) 0.7420(16) 0.4587(8) 0.34(2) Uani 1 1 d D . .
H9A H 0.5387 0.706 0.4475 0.515 Uiso 1 1 calc R . .
H9B H 0.5339 0.7966 0.4575 0.515 Uiso 1 1 calc R . .
H9C H 0.5132 0.7372 0.4402 0.515 Uiso 1 1 calc R . .
C10 C 0.5151(4) 0.7734(13) 0.5253(12) 0.55(5) Uani 1 1 d D . .
H10A H 0.5158 0.7602 0.5567 0.819 Uiso 1 1 calc R . .
H10B H 0.4995 0.7691 0.5077 0.819 Uiso 1 1 calc R . .
H10C H 0.5205 0.8277 0.5234 0.819 Uiso 1 1 calc R . .
C11 C 0.5371(2) 0.3814(8) 0.6203(5) 0.090(5) Uani 1 1 d . . .
H11 H 0.5255 0.3448 0.6078 0.108 Uiso 1 1 calc R . .
C12 C 0.5528(2) 0.3594(8) 0.6584(5) 0.085(4) Uani 1 1 d . . .
H12 H 0.5515 0.3102 0.6725 0.103 Uiso 1 1 calc R . .
C13 C 0.57057(19) 0.4104(7) 0.6757(4) 0.065(3) Uani 1 1 d . . .
C14 C 0.5898(2) 0.3865(8) 0.7142(4) 0.064(3) Uani 1 1 d . . .
C15 C 0.61798(19) 0.3630(9) 0.8383(4) 0.066(4) Uani 1 1 d . . .
C16 C 0.6170(2) 0.3812(8) 0.8865(4) 0.074(4) Uani 1 1 d . . .
C17 C 0.6377(2) 0.3397(9) 0.9175(4) 0.105(5) Uani 1 1 d . . .
H17A H 0.6379 0.3512 0.9489 0.158 Uiso 1 1 calc R . .
H17B H 0.6516 0.3592 0.9107 0.158 Uiso 1 1 calc R . .
H17C H 0.6365 0.2824 0.9125 0.158 Uiso 1 1 calc R . .
C18 C 0.5954(2) 0.3455(7) 0.8956(4) 0.092(4) Uani 1 1 d . . .
H18A H 0.5947 0.3576 0.9264 0.137 Uiso 1 1 calc R . .
H18B H 0.5955 0.288 0.8915 0.137 Uiso 1 1 calc R . .
H18C H 0.5822 0.3681 0.8746 0.137 Uiso 1 1 calc R . .
C19 C 0.6178(2) 0.4700(7) 0.8951(4) 0.091(4) Uani 1 1 d . . .
H19A H 0.6175 0.4801 0.9263 0.136 Uiso 1 1 calc R . .
H19B H 0.6048 0.4952 0.8751 0.136 Uiso 1 1 calc R . .
H19C H 0.6318 0.4918 0.8893 0.136 Uiso 1 1 calc R . .
C20 C 0.6318(2) 0.0882(9) 0.7861(5) 0.079(4) Uani 1 1 d . . .
C21 C 0.6492(3) 0.0387(12) 0.8184(6) 0.134(6) Uani 1 1 d . . .
C22 C 0.6380(3) 0.0082(14) 0.8529(8) 0.215(12) Uani 1 1 d . . .
H22A H 0.6344 0.0524 0.8707 0.322 Uiso 1 1 calc R . .
H22B H 0.6482 -0.0287 0.8726 0.322 Uiso 1 1 calc R . .
H22C H 0.624 -0.0194 0.8383 0.322 Uiso 1 1 calc R . .
C23 C 0.6694(3) 0.0814(15) 0.8379(8) 0.239(14) Uani 1 1 d . . .
H23A H 0.6657 0.1283 0.8535 0.359 Uiso 1 1 calc R . .
H23B H 0.6768 0.0979 0.8143 0.359 Uiso 1 1 calc R . .
H23C H 0.6797 0.0473 0.8593 0.359 Uiso 1 1 calc R . .
C24 C 0.6538(6) -0.038(2) 0.7943(12) 0.39(3) Uani 1 1 d . . .
H24A H 0.6395 -0.066 0.7823 0.59 Uiso 1 1 calc R . .
H24B H 0.664 -0.0727 0.8158 0.59 Uiso 1 1 calc R . .
H24C H 0.6609 -0.0249 0.7698 0.59 Uiso 1 1 calc R . .
C25 C 0.5719(2) 0.1297(10) 0.7630(5) 0.097(5) Uani 1 1 d . . .
C26 C 0.5548(4) 0.0907(19) 0.7875(9) 0.300(15) Uani 1 1 d . . .
C27 C 0.5330(4) 0.094(4) 0.7557(11) 0.58(5) Uani 1 1 d . . .
H27A H 0.534 0.0682 0.7278 0.87 Uiso 1 1 calc R . .
H27B H 0.5286 0.1499 0.7495 0.87 Uiso 1 1 calc R . .
H27C H 0.5216 0.0677 0.7683 0.87 Uiso 1 1 calc R . .
C28 C 0.5525(4) 0.1408(14) 0.8248(8) 0.232(12) Uani 1 1 d . . .
H28A H 0.5668 0.1683 0.837 0.348 Uiso 1 1 calc R . .
H28B H 0.5487 0.108 0.8482 0.348 Uiso 1 1 calc R . .
H28C H 0.5405 0.1798 0.8142 0.348 Uiso 1 1 calc R . .
C29 C 0.5532(9) 0.014(2) 0.7843(19) 0.58(3) Uani 1 1 d . . .
H29A H 0.5664 -0.0103 0.8046 0.863 Uiso 1 1 calc R . .
H29B H 0.5527 -0.0019 0.7534 0.863 Uiso 1 1 calc R . .
H29C H 0.5394 -0.0034 0.7924 0.863 Uiso 1 1 calc R . .
C30 C 0.5941(2) -0.0851(8) 0.6699(5) 0.075(4) Uani 1 1 d . . .
C31 C 0.5850(2) -0.1656(8) 0.6794(6) 0.097(5) Uani 1 1 d . . .
C32 C 0.5951(3) -0.2322(8) 0.6572(6) 0.127(6) Uani 1 1 d . . .
H32A H 0.5922 -0.2223 0.6249 0.19 Uiso 1 1 calc R . .
H32B H 0.5882 -0.2826 0.6625 0.19 Uiso 1 1 calc R . .
H32C H 0.6115 -0.2346 0.67 0.19 Uiso 1 1 calc R . .
C33 C 0.5892(4) -0.1782(10) 0.7281(7) 0.202(11) Uani 1 1 d . . .
H33A H 0.5837 -0.2306 0.734 0.303 Uiso 1 1 calc R . .
H33B H 0.5814 -0.1374 0.7413 0.303 Uiso 1 1 calc R . .
H33C H 0.6055 -0.175 0.7416 0.303 Uiso 1 1 calc R . .
C34 C 0.5585(3) -0.1587(10) 0.6581(8) 0.200(11) Uani 1 1 d . . .
H34A H 0.5558 -0.151 0.6257 0.3 Uiso 1 1 calc R . .
H34B H 0.5524 -0.1135 0.6714 0.3 Uiso 1 1 calc R . .
H34C H 0.551 -0.2073 0.6642 0.3 Uiso 1 1 calc R . .
C35 C 0.5740(2) 0.0882(8) 0.6042(6) 0.089(5) Uani 1 1 d . . .
C36 C 0.5527(3) 0.1050(11) 0.5685(7) 0.132(6) Uani 1 1 d . . .
C37 C 0.5594(4) 0.1237(15) 0.5223(8) 0.237(13) Uani 1 1 d . . .
H37A H 0.5659 0.0763 0.5121 0.356 Uiso 1 1 calc R . .
H37B H 0.5704 0.1668 0.5268 0.356 Uiso 1 1 calc R . .
H37C H 0.5458 0.1394 0.4997 0.356 Uiso 1 1 calc R . .
C38 C 0.5400(3) 0.0301(12) 0.5560(6) 0.167(8) Uani 1 1 d . . .
H38A H 0.5504 -0.0119 0.5523 0.25 Uiso 1 1 calc R . .
H38B H 0.5286 0.0376 0.5277 0.25 Uiso 1 1 calc R . .
H38C H 0.5324 0.0153 0.5796 0.25 Uiso 1 1 calc R . .
C39 C 0.5428(4) 0.1757(16) 0.5790(9) 0.32(2) Uani 1 1 d . . .
H39A H 0.5544 0.2171 0.5861 0.487 Uiso 1 1 calc R . .
H39B H 0.5364 0.1669 0.605 0.487 Uiso 1 1 calc R . .
H39C H 0.5308 0.1922 0.5533 0.487 Uiso 1 1 calc R . .
C40 C 0.6204(2) -0.0579(8) 0.5262(5) 0.074(4) Uani 1 1 d . . .
C41 C 0.6094(2) -0.1161(8) 0.4889(5) 0.084(4) Uani 1 1 d . . .
C42 C 0.5846(3) -0.0938(11) 0.4726(6) 0.176(9) Uani 1 1 d . . .
H42A H 0.5834 -0.0407 0.4593 0.264 Uiso 1 1 calc R . .
H42B H 0.5775 -0.0941 0.4979 0.264 Uiso 1 1 calc R . .
H42C H 0.577 -0.132 0.45 0.264 Uiso 1 1 calc R . .
C43 C 0.6186(5) -0.1046(15) 0.4495(7) 0.263(15) Uani 1 1 d . . .
H43A H 0.617 -0.049 0.4404 0.394 Uiso 1 1 calc R . .
H43B H 0.6103 -0.138 0.425 0.394 Uiso 1 1 calc R . .
H43C H 0.6346 -0.1192 0.4569 0.394 Uiso 1 1 calc R . .
C44 C 0.6094(5) -0.1945(9) 0.5068(6) 0.255(16) Uani 1 1 d . . .
H44A H 0.6027 -0.1933 0.5328 0.382 Uiso 1 1 calc R . .
H44B H 0.625 -0.2142 0.5159 0.382 Uiso 1 1 calc R . .
H44C H 0.6005 -0.2295 0.4838 0.382 Uiso 1 1 calc R . .
C45 C 0.6664(2) -0.0350(7) 0.6269(5) 0.078(4) Uani 1 1 d . . .
C46 C 0.6862(3) -0.0879(8) 0.6524(6) 0.116(6) Uani 1 1 d . . .
C47 C 0.7087(3) -0.0451(11) 0.6572(6) 0.153(7) Uani 1 1 d . . .
H47A H 0.7108 -0.0322 0.6274 0.23 Uiso 1 1 calc R . .
H47B H 0.721 -0.0793 0.673 0.23 Uiso 1 1 calc R . .
H47C H 0.7086 0.0038 0.6743 0.23 Uiso 1 1 calc R . .
C48 C 0.6853(5) -0.1590(13) 0.6251(10) 0.35(2) Uani 1 1 d . . .
H48A H 0.6876 -0.1446 0.5956 0.524 Uiso 1 1 calc R . .
H48B H 0.6705 -0.1844 0.6215 0.524 Uiso 1 1 calc R . .
H48C H 0.6972 -0.1958 0.6399 0.524 Uiso 1 1 calc R . .
C49 C 0.6834(4) -0.1046(16) 0.6988(9) 0.249(14) Uani 1 1 d . . .
H49A H 0.6851 -0.0552 0.7161 0.374 Uiso 1 1 calc R . .
H49B H 0.695 -0.1424 0.7137 0.374 Uiso 1 1 calc R . .
H49C H 0.6684 -0.127 0.697 0.374 Uiso 1 1 calc R . .
C50 C 0.63790(19) 0.2042(9) 0.4877(4) 0.068(4) Uani 1 1 d . . .
C51 C 0.6212(2) 0.2319(8) 0.4456(5) 0.081(4) Uani 1 1 d . . .
C52 C 0.6186(2) 0.3201(8) 0.4455(5) 0.109(5) Uani 1 1 d . . .
H52A H 0.6333 0.345 0.4471 0.164 Uiso 1 1 calc R . .
H52B H 0.613 0.3364 0.4715 0.164 Uiso 1 1 calc R . .
H52C H 0.6079 0.3367 0.418 0.164 Uiso 1 1 calc R . .
C53 C 0.5983(2) 0.1943(10) 0.4429(5) 0.144(7) Uani 1 1 d . . .
H53A H 0.5998 0.1366 0.4419 0.215 Uiso 1 1 calc R . .
H53B H 0.5876 0.2126 0.4157 0.215 Uiso 1 1 calc R . .
H53C H 0.5929 0.2095 0.4692 0.215 Uiso 1 1 calc R . .
C54 C 0.6311(3) 0.2059(12) 0.4069(4) 0.165(9) Uani 1 1 d . . .
H54A H 0.6326 0.1481 0.4072 0.248 Uiso 1 1 calc R . .
H54B H 0.646 0.2302 0.41 0.248 Uiso 1 1 calc R . .
H54C H 0.621 0.2226 0.3785 0.248 Uiso 1 1 calc R . .
C55 C 0.6907(2) 0.0889(10) 0.5066(4) 0.078(4) Uani 1 1 d . . .
C56 C 0.7067(3) 0.0438(10) 0.4855(6) 0.107(5) Uani 1 1 d . . .
C57 C 0.7247(3) 0.0046(12) 0.5266(6) 0.159(8) Uani 1 1 d . . .
H57A H 0.7357 -0.0267 0.5151 0.238 Uiso 1 1 calc R . .
H57B H 0.7168 -0.0299 0.5435 0.238 Uiso 1 1 calc R . .
H57C H 0.7327 0.0464 0.5464 0.238 Uiso 1 1 calc R . .
C58 C 0.6947(3) -0.0221(13) 0.4583(6) 0.181(9) Uani 1 1 d . . .
H58A H 0.7053 -0.0512 0.4447 0.272 Uiso 1 1 calc R . .
H58B H 0.6824 -0.0009 0.4347 0.272 Uiso 1 1 calc R . .
H58C H 0.6885 -0.0578 0.4775 0.272 Uiso 1 1 calc R . .
C59 C 0.7195(4) 0.0958(12) 0.4631(8) 0.241(12) Uani 1 1 d . . .
H59A H 0.7296 0.0641 0.4495 0.361 Uiso 1 1 calc R . .
H59B H 0.7285 0.1325 0.485 0.361 Uiso 1 1 calc R . .
H59C H 0.7091 0.1259 0.4397 0.361 Uiso 1 1 calc R . .
C60 C 0.72248(17) 0.2779(9) 0.6215(4) 0.066(4) Uani 1 1 d . . .
C61 C 0.74616(19) 0.2493(7) 0.6463(4) 0.071(4) Uani 1 1 d . . .
C62 C 0.7480(2) 0.1601(8) 0.6502(5) 0.116(6) Uani 1 1 d . . .
H62A H 0.7379 0.1407 0.6684 0.173 Uiso 1 1 calc R . .
H62B H 0.7636 0.1453 0.6644 0.173 Uiso 1 1 calc R . .
H62C H 0.7436 0.1365 0.6202 0.173 Uiso 1 1 calc R . .
C63 C 0.7514(2) 0.2848(9) 0.6941(5) 0.114(5) Uani 1 1 d . . .
H63A H 0.741 0.2621 0.7108 0.17 Uiso 1 1 calc R . .
H63B H 0.7493 0.3423 0.6922 0.17 Uiso 1 1 calc R . .
H63C H 0.767 0.2725 0.7096 0.17 Uiso 1 1 calc R . .
C64 C 0.76187(19) 0.2819(10) 0.6194(5) 0.138(7) Uani 1 1 d . . .
H64A H 0.7774 0.2661 0.6333 0.207 Uiso 1 1 calc R . .
H64B H 0.7609 0.3398 0.6186 0.207 Uiso 1 1 calc R . .
H64C H 0.7575 0.2611 0.5887 0.207 Uiso 1 1 calc R . .
C65 C 0.69739(18) 0.3924(9) 0.5197(4) 0.064(4) Uani 1 1 d . . .
C66 C 0.70152(19) 0.4357(7) 0.4785(4) 0.071(4) Uani 1 1 d . . .
C67 C 0.7150(2) 0.5130(8) 0.4932(4) 0.102(5) Uani 1 1 d . . .
H67A H 0.7178 0.5399 0.4667 0.153 Uiso 1 1 calc R . .
H67B H 0.7295 0.5002 0.5138 0.153 Uiso 1 1 calc R . .
H67C H 0.7063 0.5479 0.5083 0.153 Uiso 1 1 calc R . .
C68 C 0.7140(2) 0.3829(9) 0.4523(4) 0.100(5) Uani 1 1 d . . .
H68A H 0.7162 0.4115 0.426 0.15 Uiso 1 1 calc R . .
H68B H 0.7051 0.3351 0.4427 0.15 Uiso 1 1 calc R . .
H68C H 0.7287 0.3682 0.4715 0.15 Uiso 1 1 calc R . .
C69 C 0.6778(2) 0.4577(9) 0.4495(4) 0.103(5) Uani 1 1 d . . .
H69A H 0.6794 0.4842 0.4221 0.154 Uiso 1 1 calc R . .
H69B H 0.6703 0.4933 0.4665 0.154 Uiso 1 1 calc R . .
H69C H 0.6688 0.4096 0.4417 0.154 Uiso 1 1 calc R . .
C70 C 0.65409(18) 0.5254(7) 0.6155(5) 0.067(4) Uani 1 1 d . . .
C71 C 0.6362(2) 0.5811(7) 0.5895(4) 0.071(4) Uani 1 1 d . . .
C72 C 0.6290(3) 0.5650(9) 0.5401(5) 0.124(6) Uani 1 1 d . . .
H72A H 0.6235 0.5105 0.5352 0.187 Uiso 1 1 calc R . .
H72B H 0.642 0.5723 0.5268 0.187 Uiso 1 1 calc R . .
H72C H 0.6169 0.6017 0.5262 0.187 Uiso 1 1 calc R . .
C73 C 0.6444(3) 0.6627(9) 0.6014(6) 0.148(7) Uani 1 1 d . . .
H73A H 0.6334 0.7008 0.5847 0.221 Uiso 1 1 calc R . .
H73B H 0.659 0.6702 0.5937 0.221 Uiso 1 1 calc R . .
H73C H 0.6462 0.6711 0.6336 0.221 Uiso 1 1 calc R . .
C74 C 0.6152(2) 0.5734(11) 0.6088(5) 0.142(7) Uani 1 1 d . . .
H74A H 0.6085 0.5207 0.602 0.213 Uiso 1 1 calc R . .
H74B H 0.6041 0.6137 0.5954 0.213 Uiso 1 1 calc R . .
H74C H 0.6196 0.5808 0.6414 0.213 Uiso 1 1 calc R . .
C75 C 0.71462(19) 0.5278(7) 0.6726(5) 0.070(4) Uani 1 1 d . . .
C76 C 0.7353(2) 0.5806(9) 0.6820(5) 0.092(4) Uani 1 1 d . . .
C77 C 0.7496(3) 0.5651(11) 0.6501(6) 0.163(8) Uani 1 1 d . . .
H77A H 0.7526 0.5082 0.6493 0.244 Uiso 1 1 calc R . .
H77B H 0.7639 0.5937 0.6598 0.244 Uiso 1 1 calc R . .
H77C H 0.7417 0.5831 0.6201 0.244 Uiso 1 1 calc R . .
C78 C 0.7293(3) 0.6610(10) 0.6904(10) 0.258(15) Uani 1 1 d . . .
H78A H 0.7193 0.6829 0.6632 0.387 Uiso 1 1 calc R . .
H78B H 0.743 0.6932 0.6989 0.387 Uiso 1 1 calc R . .
H78C H 0.7214 0.6615 0.7148 0.387 Uiso 1 1 calc R . .
C79 C 0.7500(3) 0.5571(19) 0.7253(9) 0.289(17) Uani 1 1 d . . .
H79A H 0.7556 0.5033 0.723 0.434 Uiso 1 1 calc R . .
H79B H 0.7414 0.5585 0.7485 0.434 Uiso 1 1 calc R . .
H79C H 0.7628 0.5937 0.7333 0.434 Uiso 1 1 calc R . .
C80 C 0.6574(2) 0.5745(7) 0.7645(4) 0.062(3) Uani 1 1 d . . .
C81 C 0.6598(2) 0.6564(7) 0.7840(4) 0.070(4) Uani 1 1 d . . .
C82 C 0.6395(3) 0.6804(9) 0.7969(8) 0.205(11) Uani 1 1 d . . .
H82A H 0.6363 0.6428 0.8188 0.308 Uiso 1 1 calc R . .
H82B H 0.6268 0.6814 0.7704 0.308 Uiso 1 1 calc R . .
H82C H 0.6417 0.7334 0.8102 0.308 Uiso 1 1 calc R . .
C83 C 0.6649(6) 0.7107(9) 0.7530(8) 0.296(18) Uani 1 1 d . . .
H83A H 0.6787 0.6941 0.7446 0.444 Uiso 1 1 calc R . .
H83B H 0.6671 0.7634 0.7667 0.444 Uiso 1 1 calc R . .
H83C H 0.6523 0.7125 0.7262 0.444 Uiso 1 1 calc R . .
C84 C 0.6785(4) 0.6533(11) 0.8241(8) 0.245(14) Uani 1 1 d . . .
H84A H 0.6748 0.6164 0.8459 0.367 Uiso 1 1 calc R . .
H84B H 0.681 0.7062 0.8375 0.367 Uiso 1 1 calc R . .
H84C H 0.6922 0.6354 0.8158 0.367 Uiso 1 1 calc R . .
C85 C 0.6874(2) 0.3916(6) 0.7946(4) 0.062(3) Uani 1 1 d . . .
C86 C 0.7074(2) 0.3705(9) 0.8328(5) 0.083(4) Uani 1 1 d . . .
C87 C 0.7240(3) 0.3195(12) 0.8192(5) 0.180(9) Uani 1 1 d . . .
H87A H 0.7278 0.3417 0.7924 0.27 Uiso 1 1 calc R . .
H87B H 0.7176 0.2664 0.8124 0.27 Uiso 1 1 calc R . .
H87C H 0.7377 0.3163 0.8435 0.27 Uiso 1 1 calc R . .
C88 C 0.6998(3) 0.3468(14) 0.8734(6) 0.185(10) Uani 1 1 d . . .
H88A H 0.6889 0.3858 0.8793 0.277 Uiso 1 1 calc R . .
H88B H 0.7128 0.3443 0.8992 0.277 Uiso 1 1 calc R . .
H88C H 0.6925 0.2947 0.8686 0.277 Uiso 1 1 calc R . .
C89 C 0.7200(3) 0.4491(11) 0.8507(6) 0.171(9) Uani 1 1 d . . .
H89A H 0.7261 0.4733 0.8271 0.256 Uiso 1 1 calc R . .
H89B H 0.7325 0.4374 0.8767 0.256 Uiso 1 1 calc R . .
H89C H 0.7094 0.4858 0.8596 0.256 Uiso 1 1 calc R . .
C90 C 0.5710(2) 0.4816(8) 0.6555(4) 0.083(4) Uani 1 1 d . . .
H90 H 0.5827 0.5187 0.6671 0.1 Uiso 1 1 calc R . .
C91 C 0.5538(2) 0.4999(8) 0.6169(5) 0.089(4) Uani 1 1 d . . .
H91 H 0.5543 0.5494 0.6025 0.106 Uiso 1 1 calc R . .
C92 C 0.66032(17) 0.2131(7) 0.6729(4) 0.064(3) Uani 1 1 d . . .
H92A H 0.6708 0.2408 0.6578 0.077 Uiso 1 1 calc R . .
H92B H 0.6565 0.1615 0.6577 0.077 Uiso 1 1 calc R . .
C93 C 0.6723(2) 0.1983(9) 0.7204(4) 0.100(5) Uani 1 1 d . . .
H93A H 0.6759 0.2498 0.7358 0.12 Uiso 1 1 calc R . .
H93B H 0.662 0.1693 0.7354 0.12 Uiso 1 1 calc R . .
C94 C 0.6933(2) 0.1528(8) 0.7257(4) 0.101(5) Uani 1 1 d . . .
H94A H 0.7001 0.145 0.7576 0.151 Uiso 1 1 calc R . .
H94B H 0.7038 0.1818 0.7119 0.151 Uiso 1 1 calc R . .
H94C H 0.6899 0.1013 0.711 0.151 Uiso 1 1 calc R . .
C95 C 0.62743(19) 0.2757(7) 0.6207(4) 0.077(4) Uani 1 1 d . . .
H95A H 0.6238 0.2248 0.6046 0.093 Uiso 1 1 calc R . .
H95B H 0.6374 0.3059 0.6055 0.093 Uiso 1 1 calc R . .
C96 C 0.6061(2) 0.3210(8) 0.6170(4) 0.092(4) Uani 1 1 d . . .
H96A H 0.6095 0.3702 0.6348 0.11 Uiso 1 1 calc R . .
H96B H 0.5957 0.2891 0.6302 0.11 Uiso 1 1 calc R . .
C97 C 0.5940(2) 0.3428(9) 0.5683(4) 0.107(5) Uani 1 1 d . . .
H97A H 0.5802 0.3724 0.5682 0.16 Uiso 1 1 calc R . .
H97B H 0.5902 0.2943 0.5506 0.16 Uiso 1 1 calc R . .
H97C H 0.6041 0.3754 0.5551 0.16 Uiso 1 1 calc R . .
C201 C 0.5418(3) 0.6193(12) 0.7445(6) 0.21(2) Uiso 0.5 1 d PGD . .
C202 C 0.5429(3) 0.6872(12) 0.7705(7) 0.22(2) Uiso 0.5 1 d PGD . .
H202 H 0.5304 0.7225 0.7656 0.259 Uiso 0.5 1 calc PR . .
C203 C 0.5623(4) 0.7035(11) 0.8036(6) 0.129(11) Uiso 0.5 1 d PGD . .
H203 H 0.5631 0.7499 0.8213 0.155 Uiso 0.5 1 calc PR . .
C204 C 0.5806(3) 0.6519(13) 0.8107(5) 0.104(9) Uiso 0.5 1 d PGD . .
H204 H 0.5939 0.663 0.8333 0.125 Uiso 0.5 1 calc PR . .
C205 C 0.5795(3) 0.5839(12) 0.7848(6) 0.095(9) Uiso 0.5 1 d PGD . .
H205 H 0.592 0.5487 0.7896 0.115 Uiso 0.5 1 calc PR . .
C206 C 0.5601(3) 0.5676(10) 0.7517(6) 0.24(2) Uiso 0.5 1 d PGD . .
H206 H 0.5593 0.5212 0.7339 0.289 Uiso 0.5 1 calc PR . .
C207 C 0.5230(4) 0.610(2) 0.7040(9) 0.26(3) Uiso 0.5 1 d PD . .
H20A H 0.5086 0.6201 0.7119 0.389 Uiso 0.5 1 calc PR . .
H20B H 0.5231 0.5562 0.6924 0.389 Uiso 0.5 1 calc PR . .
H20C H 0.5249 0.648 0.6811 0.389 Uiso 0.5 1 calc PR . .
C211 C 0.4947(3) -0.1006(12) 0.6596(7) 0.142(13) Uiso 0.5 1 d PGD . .
C212 C 0.4760(4) -0.1284(16) 0.6282(9) 0.30(3) Uiso 0.5 1 d PGD . .
H212 H 0.4703 -0.18 0.6311 0.363 Uiso 0.5 1 calc PR . .
C213 C 0.4655(4) -0.081(2) 0.5924(8) 0.28(3) Uiso 0.5 1 d PGD . .
H213 H 0.4527 -0.0996 0.5709 0.337 Uiso 0.5 1 calc PR . .
C214 C 0.4737(6) -0.005(2) 0.5881(8) 0.207(19) Uiso 0.5 1 d PGD . .
H214 H 0.4666 0.0276 0.5637 0.248 Uiso 0.5 1 calc PR . .
C215 C 0.4925(6) 0.0227(14) 0.6196(10) 0.34(4) Uiso 0.5 1 d PGD . .
H215 H 0.4981 0.0744 0.6166 0.403 Uiso 0.5 1 calc PR . .
C216 C 0.5030(4) -0.0250(13) 0.6553(9) 0.170(15) Uiso 0.5 1 d PGD . .
H216 H 0.5158 -0.006 0.6768 0.204 Uiso 0.5 1 calc PR . .
C217 C 0.5072(6) -0.1539(17) 0.6949(10) 0.25(2) Uiso 0.5 1 d PD . .
H21A H 0.5179 -0.1231 0.7174 0.377 Uiso 0.5 1 calc PR . .
H21B H 0.5155 -0.1931 0.6815 0.377 Uiso 0.5 1 calc PR . .
H21C H 0.4965 -0.181 0.7091 0.377 Uiso 0.5 1 calc PR . .
Cr1 Cr 0.67675(3) 0.46724(10) 0.70637(6) 0.0581(5) Uani 1 1 d . . .
Cr2 Cr 0.68927(3) 0.40998(10) 0.60933(6) 0.0569(5) Uani 1 1 d . . .
Cr3 Cr 0.68275(3) 0.23964(11) 0.54917(6) 0.0631(6) Uani 1 1 d . . .
Cr4 Cr 0.65244(3) 0.07293(11) 0.55073(6) 0.0629(6) Uani 1 1 d . . .
Cr5 Cr 0.61828(3) 0.00492(12) 0.61457(7) 0.0737(6) Uani 1 1 d . . .
Cr6 Cr 0.59813(3) 0.08160(12) 0.69889(7) 0.0773(6) Uani 1 1 d . . .
Cr7 Cr 0.60875(3) 0.24282(10) 0.76687(6) 0.0584(5) Uani 1 1 d . . .
Cu1 Cu 0.51378(2) 0.47935(10) 0.53760(6) 0.0845(5) Uani 1 1 d . . .
F1 F 0.64931(9) 0.4151(3) 0.70677(18) 0.0557(16) Uani 1 1 d . . .
F2 F 0.68194(9) 0.3859(3) 0.66521(17) 0.0539(15) Uani 1 1 d . . .
F3 F 0.67203(8) 0.3191(3) 0.58384(18) 0.0545(16) Uani 1 1 d . . .
F4 F 0.66975(8) 0.1602(3) 0.57960(18) 0.0554(16) Uani 1 1 d . . .
F5 F 0.63088(8) 0.0895(3) 0.58599(19) 0.0586(16) Uani 1 1 d . . .
F6 F 0.62151(9) 0.0704(3) 0.66659(18) 0.0603(17) Uani 1 1 d . . .
F7 F 0.60586(9) 0.1899(3) 0.70739(18) 0.0627(17) Uani 1 1 d . . .
F8 F 0.63387(9) 0.3002(3) 0.75415(18) 0.0595(16) Uani 1 1 d . . .
N1 N 0.53714(15) 0.4499(7) 0.6002(4) 0.078(3) Uani 1 1 d . . .
N2 N 0.63990(15) 0.2591(6) 0.6669(3) 0.074(3) Uani 1 1 d . . .
H2A H 0.6435 0.3067 0.6813 0.089 Uiso 1 1 calc R . .
H2B H 0.6303 0.2332 0.6811 0.089 Uiso 1 1 calc R . .
Ni1 Ni 0.63742(2) 0.41559(9) 0.76274(5) 0.0658(5) Uani 1 1 d . . .
O5 O 0.60699(12) 0.4305(4) 0.7226(2) 0.065(2) Uani 1 1 d . . .
O6 O 0.58719(11) 0.3228(5) 0.7337(3) 0.064(2) Uani 1 1 d . . .
O7 O 0.62589(12) 0.4147(5) 0.8173(2) 0.064(2) Uani 1 1 d . . .
O8 O 0.61195(14) 0.2942(5) 0.8243(3) 0.085(3) Uani 1 1 d . . .
O9 O 0.62951(14) 0.1579(5) 0.7952(3) 0.081(3) Uani 1 1 d . . .
O10 O 0.61944(18) 0.0525(5) 0.7532(3) 0.101(3) Uani 1 1 d . . .
O11 O 0.58315(14) 0.1831(5) 0.7794(3) 0.084(3) Uani 1 1 d . . .
O12 O 0.57395(17) 0.0915(6) 0.7286(4) 0.145(5) Uani 1 1 d . . .
O13 O 0.58955(19) -0.0275(6) 0.6894(4) 0.128(4) Uani 1 1 d . . .
O14 O 0.60629(17) -0.0826(5) 0.6429(3) 0.108(3) Uani 1 1 d . . .
O15 O 0.57664(15) 0.1087(7) 0.6426(4) 0.121(4) Uani 1 1 d . . .
O16 O 0.58827(14) 0.0449(6) 0.5907(3) 0.092(3) Uani 1 1 d . . .
O17 O 0.61426(17) -0.0619(5) 0.5616(4) 0.115(4) Uani 1 1 d . . .
O18 O 0.63519(15) -0.0144(5) 0.5187(3) 0.091(3) Uani 1 1 d . . .
O19 O 0.64862(16) -0.0382(5) 0.6394(3) 0.089(3) Uani 1 1 d . . .
O20 O 0.67008(13) 0.0038(5) 0.5957(3) 0.090(3) Uani 1 1 d . . .
O21 O 0.63493(13) 0.1398(5) 0.5046(3) 0.077(3) Uani 1 1 d . . .
O22 O 0.65489(14) 0.2487(5) 0.5022(3) 0.079(2) Uani 1 1 d . . .
O23 O 0.67414(16) 0.0535(5) 0.5151(3) 0.091(3) Uani 1 1 d . . .
O24 O 0.69475(14) 0.1591(5) 0.5157(3) 0.083(3) Uani 1 1 d . . .
O25 O 0.71095(12) 0.2290(5) 0.5954(3) 0.072(2) Uani 1 1 d . . .
O26 O 0.71664(11) 0.3476(5) 0.6283(3) 0.067(2) Uani 1 1 d . . .
O27 O 0.69591(13) 0.3189(5) 0.5172(3) 0.080(3) Uani 1 1 d . . .
O28 O 0.69568(13) 0.4343(4) 0.5514(3) 0.067(2) Uani 1 1 d . . .
O29 O 0.66217(12) 0.4736(4) 0.5914(2) 0.064(2) Uani 1 1 d . . .
O30 O 0.66051(12) 0.5321(4) 0.6566(3) 0.059(2) Uani 1 1 d . . .
O31 O 0.70763(12) 0.5004(4) 0.6332(3) 0.064(2) Uani 1 1 d . . .
O32 O 0.70544(13) 0.5167(4) 0.7041(3) 0.071(2) Uani 1 1 d . . .
O33 O 0.67303(13) 0.5525(4) 0.7464(2) 0.064(2) Uani 1 1 d . . .
O34 O 0.64102(12) 0.5325(4) 0.7680(2) 0.061(2) Uani 1 1 d . . .
O35 O 0.69325(11) 0.4043(4) 0.7577(3) 0.066(2) Uani 1 1 d . . .
O36 O 0.66858(12) 0.3987(4) 0.8008(2) 0.058(2) Uani 1 1 d . . .
O301 O 0.7471(6) 0.215(2) 0.9674(12) 0.196(14) Uiso 0.4 1 d P . .
O302 O 0.7207(8) 0.230(3) 0.9810(16) 0.196(19) Uiso 0.3 1 d P . .
O303 O 0.6896(8) 0.262(3) 0.9978(16) 0.189(18) Uiso 0.3 1 d P . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
O1 C1 1.258(14) . ?
O1 Cu1 1.936(9) . ?
O2 C1 1.231(15) . ?
O2 Cu1 1.922(10) 5_666 ?
C1 C2 1.598(18) . ?
C2 C5 1.42(2) . ?
C2 C3 1.551(19) . ?
C2 C4 1.55(2) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
O3 C6 1.256(13) . ?
O3 Cu1 1.959(9) . ?
O4 C6 1.242(13) . ?
O4 Cu1 1.959(9) 5_666 ?
C6 C7 1.579(18) . ?
C7 C10 1.42(2) . ?
C7 C8 1.532(18) . ?
C7 C9 1.55(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.313(15) . ?
C11 C12 1.373(16) . ?
C11 H11 0.95 . ?
C12 C13 1.388(15) . ?
C12 H12 0.95 . ?
C13 C90 1.358(15) . ?
C13 C14 1.507(15) . ?
C14 O6 1.260(13) . ?
C14 O5 1.261(13) . ?
C15 O7 1.249(13) . ?
C15 O8 1.264(14) . ?
C15 C16 1.528(16) . ?
C16 C19 1.521(16) . ?
C16 C18 1.535(15) . ?
C16 C17 1.551(16) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O9 1.225(15) . ?
C20 O10 1.261(15) . ?
C20 C21 1.518(19) . ?
C21 C23 1.43(2) . ?
C21 C22 1.48(2) . ?
C21 C24 1.56(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 O11 1.171(15) . ?
C25 O12 1.268(15) . ?
C25 C26 1.57(2) . ?
C26 C29 1.30(4) . ?
C26 C27 1.45(4) . ?
C26 C28 1.46(2) . ?
C27 C29 1.90(7) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O13 1.209(15) . ?
C30 O14 1.239(14) . ?
C30 C31 1.524(17) . ?
C31 C33 1.47(2) . ?
C31 C32 1.520(18) . ?
C31 C34 1.60(2) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 O15 1.204(17) . ?
C35 O16 1.276(16) . ?
C35 C36 1.516(19) . ?
C36 C39 1.41(2) . ?
C36 C38 1.49(2) . ?
C36 C37 1.60(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 O18 1.225(14) . ?
C40 O17 1.234(15) . ?
C40 C41 1.537(17) . ?
C41 C44 1.435(19) . ?
C41 C43 1.46(2) . ?
C41 C42 1.521(19) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 O20 1.225(16) . ?
C45 O19 1.233(15) . ?
C45 C46 1.555(18) . ?
C46 C48 1.46(2) . ?
C46 C49 1.50(3) . ?
C46 C47 1.52(2) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 O21 1.237(14) . ?
C50 O22 1.270(13) . ?
C50 C51 1.517(16) . ?
C51 C52 1.500(17) . ?
C51 C53 1.512(17) . ?
C51 C54 1.523(17) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 O24 1.231(15) . ?
C55 O23 1.252(14) . ?
C55 C56 1.504(18) . ?
C56 C59 1.45(2) . ?
C56 C58 1.48(2) . ?
C56 C57 1.61(2) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 O25 1.245(13) . ?
C60 O26 1.263(14) . ?
C60 C61 1.540(15) . ?
C61 C64 1.512(16) . ?
C61 C62 1.513(16) . ?
C61 C63 1.547(17) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 O28 1.227(14) . ?
C65 O27 1.246(14) . ?
C65 C66 1.534(16) . ?
C66 C68 1.520(16) . ?
C66 C69 1.549(15) . ?
C66 C67 1.553(16) . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 O30 1.235(14) . ?
C70 O29 1.315(14) . ?
C70 C71 1.516(15) . ?
C71 C73 1.483(17) . ?
C71 C72 1.499(16) . ?
C71 C74 1.537(17) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 O32 1.242(14) . ?
C75 O31 1.269(14) . ?
C75 C76 1.512(16) . ?
C76 C78 1.45(2) . ?
C76 C79 1.47(3) . ?
C76 C77 1.483(18) . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 O34 1.251(13) . ?
C80 O33 1.267(13) . ?
C80 C81 1.501(15) . ?
C81 C83 1.41(2) . ?
C81 C82 1.439(18) . ?
C81 C84 1.47(2) . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 O36 1.214(13) . ?
C85 O35 1.284(13) . ?
C85 C86 1.519(16) . ?
C86 C87 1.463(18) . ?
C86 C88 1.486(19) . ?
C86 C89 1.57(2) . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C90 C91 1.416(16) . ?
C90 H90 0.95 . ?
C91 N1 1.327(14) . ?
C91 H91 0.95 . ?
C92 N2 1.441(12) . ?
C92 C93 1.490(15) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 C94 1.466(15) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C94 H94A 0.98 . ?
C94 H94B 0.98 . ?
C94 H94C 0.98 . ?
C95 N2 1.466(14) . ?
C95 C96 1.489(15) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.547(16) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C201 C202 1.39 . ?
C201 C206 1.39 . ?
C201 C207 1.486(7) . ?
C202 C203 1.39 . ?
C202 H202 0.95 . ?
C203 C204 1.39 . ?
C203 H203 0.95 . ?
C204 C205 1.39 . ?
C204 H204 0.95 . ?
C205 C206 1.39 . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
C207 H20A 0.98 . ?
C207 H20B 0.98 . ?
C207 H20C 0.98 . ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C211 C217 1.472(7) . ?
C212 C213 1.39 . ?
C212 H212 0.95 . ?
C213 C214 1.39 . ?
C213 H213 0.95 . ?
C214 C215 1.39 . ?
C214 H214 0.95 . ?
C215 C216 1.39 . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C217 H21A 0.98 . ?
C217 H21B 0.98 . ?
C217 H21C 0.98 . ?
Cr1 F1 1.892(5) . ?
Cr1 O33 1.942(8) . ?
Cr1 F2 1.944(6) . ?
Cr1 O30 1.949(7) . ?
Cr1 O32 1.953(8) . ?
Cr1 O35 1.967(8) . ?
Cr2 F2 1.918(5) . ?
Cr2 F3 1.919(5) . ?
Cr2 O31 1.932(8) . ?
Cr2 O29 1.937(7) . ?
Cr2 O26 1.940(8) . ?
Cr2 O28 1.954(8) . ?
Cr3 F4 1.912(5) . ?
Cr3 F3 1.923(6) . ?
Cr3 O27 1.945(8) . ?
Cr3 O24 1.950(8) . ?
Cr3 O22 1.953(8) . ?
Cr3 O25 1.958(8) . ?
Cr4 F4 1.905(5) . ?
Cr4 F5 1.912(6) . ?
Cr4 O21 1.924(8) . ?
Cr4 O20 1.929(9) . ?
Cr4 O23 1.934(9) . ?
Cr4 O18 1.938(8) . ?
Cr5 F6 1.915(6) . ?
Cr5 O16 1.922(10) . ?
Cr5 F5 1.929(6) . ?
Cr5 O14 1.944(9) . ?
Cr5 O17 1.948(9) . ?
Cr5 O19 1.964(9) . ?
Cr6 F7 1.892(6) . ?
Cr6 O12 1.916(10) . ?
Cr6 O10 1.916(10) . ?
Cr6 O13 1.920(9) . ?
Cr6 F6 1.929(6) . ?
Cr6 O15 1.957(11) . ?
Cr7 F8 1.928(6) . ?
Cr7 O8 1.934(8) . ?
Cr7 O11 1.970(8) . ?
Cr7 O9 1.972(9) . ?
Cr7 O6 1.988(8) . ?
Cr7 F7 2.004(6) . ?
Cu1 O2 1.922(10) 5_666 ?
Cu1 O4 1.959(9) 5_666 ?
Cu1 N1 2.161(10) . ?
Cu1 Cu1 2.606(3) 5_666 ?
F1 Ni1 2.019(6) . ?
F8 Ni1 1.973(6) . ?
N2 H2A 0.92 . ?
N2 H2B 0.92 . ?
Ni1 O7 1.965(8) . ?
Ni1 O5 1.982(7) . ?
Ni1 O34 1.990(7) . ?
Ni1 O36 1.998(7) . ?
O301 O302 1.78(5) . ?

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
C1 O1 Cu1 122.3(9) . . ?
C1 O2 Cu1 122.5(9) . 5_666 ?
O2 C1 O1 126.5(13) . . ?
O2 C1 C2 116.6(12) . . ?
O1 C1 C2 116.6(13) . . ?
C5 C2 C3 117(2) . . ?
C5 C2 C4 109.2(19) . . ?
C3 C2 C4 109.2(14) . . ?
C5 C2 C1 110.8(13) . . ?
C3 C2 C1 109.1(14) . . ?
C4 C2 C1 100.8(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O3 Cu1 125.4(9) . . ?
C6 O4 Cu1 120.7(9) . 5_666 ?
O4 C6 O3 125.2(12) . . ?
O4 C6 C7 117.9(12) . . ?
O3 C6 C7 116.6(12) . . ?
C10 C7 C8 114(2) . . ?
C10 C7 C9 110.2(19) . . ?
C8 C7 C9 111.4(17) . . ?
C10 C7 C6 109.8(16) . . ?
C8 C7 C6 108.5(13) . . ?
C9 C7 C6 102.2(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 124.0(12) . . ?
N1 C11 H11 118 . . ?
C12 C11 H11 118 . . ?
C11 C12 C13 118.7(13) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C90 C13 C12 118.3(12) . . ?
C90 C13 C14 120.0(11) . . ?
C12 C13 C14 121.6(12) . . ?
O6 C14 O5 126.9(11) . . ?
O6 C14 C13 116.1(11) . . ?
O5 C14 C13 117.0(11) . . ?
O7 C15 O8 125.8(11) . . ?
O7 C15 C16 117.9(12) . . ?
O8 C15 C16 116.1(12) . . ?
C19 C16 C15 111.0(11) . . ?
C19 C16 C18 110.5(11) . . ?
C15 C16 C18 109.2(10) . . ?
C19 C16 C17 110.6(11) . . ?
C15 C16 C17 107.0(10) . . ?
C18 C16 C17 108.4(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C20 O10 124.4(13) . . ?
O9 C20 C21 118.7(15) . . ?
O10 C20 C21 116.7(15) . . ?
C23 C21 C22 111.9(18) . . ?
C23 C21 C20 113.2(16) . . ?
C22 C21 C20 106.9(15) . . ?
C23 C21 C24 113(2) . . ?
C22 C21 C24 102(2) . . ?
C20 C21 C24 109.2(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 O12 126.1(14) . . ?
O11 C25 C26 120.1(14) . . ?
O12 C25 C26 113.2(14) . . ?
C29 C26 C27 87(3) . . ?
C29 C26 C28 128(3) . . ?
C27 C26 C28 105(3) . . ?
C29 C26 C25 115(2) . . ?
C27 C26 C25 105(3) . . ?
C28 C26 C25 109.5(17) . . ?
C26 C27 C29 43.1(18) . . ?
C26 C27 H27A 109.5 . . ?
C29 C27 H27A 85 . . ?
C26 C27 H27B 109.5 . . ?
C29 C27 H27B 152.6 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C29 C27 H27C 85.9 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 C27 50(2) . . ?
C26 C29 H29A 109.5 . . ?
C27 C29 H29A 159.1 . . ?
C26 C29 H29B 109.5 . . ?
C27 C29 H29B 83.2 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C27 C29 H29C 80.3 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C30 O14 123.4(12) . . ?
O13 C30 C31 119.1(13) . . ?
O14 C30 C31 117.5(14) . . ?
C33 C31 C32 110.9(14) . . ?
C33 C31 C30 109.9(13) . . ?
C32 C31 C30 111.8(12) . . ?
C33 C31 C34 109.9(15) . . ?
C32 C31 C34 110.5(13) . . ?
C30 C31 C34 103.6(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O15 C35 O16 122.9(13) . . ?
O15 C35 C36 123.1(17) . . ?
O16 C35 C36 113.8(16) . . ?
C39 C36 C38 123.8(18) . . ?
C39 C36 C35 109.4(16) . . ?
C38 C36 C35 109.4(14) . . ?
C39 C36 C37 104(2) . . ?
C38 C36 C37 99.6(17) . . ?
C35 C36 C37 108.9(16) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O18 C40 O17 126.1(13) . . ?
O18 C40 C41 116.9(13) . . ?
O17 C40 C41 116.9(13) . . ?
C44 C41 C43 118.4(17) . . ?
C44 C41 C42 105.2(16) . . ?
C43 C41 C42 103.9(17) . . ?
C44 C41 C40 110.2(13) . . ?
C43 C41 C40 110.4(13) . . ?
C42 C41 C40 107.9(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O20 C45 O19 127.3(12) . . ?
O20 C45 C46 115.9(15) . . ?
O19 C45 C46 116.7(15) . . ?
C48 C46 C49 113.2(19) . . ?
C48 C46 C47 111(2) . . ?
C49 C46 C47 107.4(16) . . ?
C48 C46 C45 105.4(14) . . ?
C49 C46 C45 109.7(16) . . ?
C47 C46 C45 110.3(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O21 C50 O22 124.2(11) . . ?
O21 C50 C51 119.5(11) . . ?
O22 C50 C51 116.2(12) . . ?
C52 C51 C53 108.9(12) . . ?
C52 C51 C50 110.9(11) . . ?
C53 C51 C50 109.9(12) . . ?
C52 C51 C54 110.2(13) . . ?
C53 C51 C54 111.5(13) . . ?
C50 C51 C54 105.5(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O24 C55 O23 122.8(12) . . ?
O24 C55 C56 118.0(14) . . ?
O23 C55 C56 119.1(14) . . ?
C59 C56 C58 116.0(17) . . ?
C59 C56 C55 112.1(15) . . ?
C58 C56 C55 109.9(13) . . ?
C59 C56 C57 106.2(15) . . ?
C58 C56 C57 106.7(15) . . ?
C55 C56 C57 105.2(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O25 C60 O26 126.0(10) . . ?
O25 C60 C61 115.4(12) . . ?
O26 C60 C61 118.6(11) . . ?
C64 C61 C62 111.2(12) . . ?
C64 C61 C60 104.7(10) . . ?
C62 C61 C60 113.2(11) . . ?
C64 C61 C63 111.4(12) . . ?
C62 C61 C63 108.5(11) . . ?
C60 C61 C63 107.7(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O28 C65 O27 127.3(12) . . ?
O28 C65 C66 116.2(12) . . ?
O27 C65 C66 116.5(12) . . ?
C68 C66 C65 111.0(11) . . ?
C68 C66 C69 110.6(11) . . ?
C65 C66 C69 106.0(9) . . ?
C68 C66 C67 110.5(10) . . ?
C65 C66 C67 109.9(11) . . ?
C69 C66 C67 108.7(11) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O30 C70 O29 124.5(10) . . ?
O30 C70 C71 119.6(13) . . ?
O29 C70 C71 115.9(12) . . ?
C73 C71 C72 114.7(12) . . ?
C73 C71 C70 106.8(10) . . ?
C72 C71 C70 114.7(11) . . ?
C73 C71 C74 104.3(13) . . ?
C72 C71 C74 107.9(12) . . ?
C70 C71 C74 107.8(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O32 C75 O31 125.1(11) . . ?
O32 C75 C76 116.7(13) . . ?
O31 C75 C76 118.2(13) . . ?
C78 C76 C79 102.6(18) . . ?
C78 C76 C77 119.8(15) . . ?
C79 C76 C77 102.8(16) . . ?
C78 C76 C75 110.8(13) . . ?
C79 C76 C75 108.3(14) . . ?
C77 C76 C75 111.3(13) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O34 C80 O33 124.6(11) . . ?
O34 C80 C81 119.4(12) . . ?
O33 C80 C81 116.0(11) . . ?
C83 C81 C82 110.1(16) . . ?
C83 C81 C84 109.7(18) . . ?
C82 C81 C84 108.9(16) . . ?
C83 C81 C80 110.3(12) . . ?
C82 C81 C80 111.4(12) . . ?
C84 C81 C80 106.4(11) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O36 C85 O35 126.5(11) . . ?
O36 C85 C86 120.9(12) . . ?
O35 C85 C86 112.6(12) . . ?
C87 C86 C88 117.3(14) . . ?
C87 C86 C85 113.3(12) . . ?
C88 C86 C85 111.1(12) . . ?
C87 C86 C89 106.6(14) . . ?
C88 C86 C89 99.1(14) . . ?
C85 C86 C89 107.9(11) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C13 C90 C91 119.0(12) . . ?
C13 C90 H90 120.5 . . ?
C91 C90 H90 120.5 . . ?
N1 C91 C90 122.0(13) . . ?
N1 C91 H91 119 . . ?
C90 C91 H91 119 . . ?
N2 C92 C93 115.1(10) . . ?
N2 C92 H92A 108.5 . . ?
C93 C92 H92A 108.5 . . ?
N2 C92 H92B 108.5 . . ?
C93 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
C94 C93 C92 114.1(12) . . ?
C94 C93 H93A 108.7 . . ?
C92 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
C92 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N2 C95 C96 114.4(10) . . ?
N2 C95 H95A 108.6 . . ?
C96 C95 H95A 108.6 . . ?
N2 C95 H95B 108.6 . . ?
C96 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 C97 113.6(11) . . ?
C95 C96 H96A 108.8 . . ?
C97 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
C97 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C202 C201 C206 120 . . ?
C202 C201 C207 119.3(6) . . ?
C206 C201 C207 119.7(6) . . ?
C203 C202 C201 120 . . ?
C203 C202 H202 120 . . ?
C201 C202 H202 120 . . ?
C202 C203 C204 120 . . ?
C202 C203 H203 120 . . ?
C204 C203 H203 120 . . ?
C205 C204 C203 120 . . ?
C205 C204 H204 120 . . ?
C203 C204 H204 120 . . ?
C206 C205 C204 120 . . ?
C206 C205 H205 120 . . ?
C204 C205 H205 120 . . ?
C205 C206 C201 120 . . ?
C205 C206 H206 120 . . ?
C201 C206 H206 120 . . ?
C201 C207 H20A 109.5 . . ?
C201 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C201 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C212 C211 C216 120 . . ?
C212 C211 C217 119.9(6) . . ?
C216 C211 C217 119.9(6) . . ?
C211 C212 C213 120 . . ?
C211 C212 H212 120 . . ?
C213 C212 H212 120 . . ?
C212 C213 C214 120 . . ?
C212 C213 H213 120 . . ?
C214 C213 H213 120 . . ?
C215 C214 C213 120 . . ?
C215 C214 H214 120 . . ?
C213 C214 H214 120 . . ?
C214 C215 C216 120 . . ?
C214 C215 H215 120 . . ?
C216 C215 H215 120 . . ?
C215 C216 C211 120 . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
C211 C217 H21A 109.5 . . ?
C211 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C211 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
F1 Cr1 O33 96.0(3) . . ?
F1 Cr1 F2 87.5(2) . . ?
O33 Cr1 F2 176.4(3) . . ?
F1 Cr1 O30 89.0(3) . . ?
O33 Cr1 O30 88.0(3) . . ?
F2 Cr1 O30 91.0(3) . . ?
F1 Cr1 O32 177.1(3) . . ?
O33 Cr1 O32 86.9(3) . . ?
F2 Cr1 O32 89.6(3) . . ?
O30 Cr1 O32 91.3(3) . . ?
F1 Cr1 O35 91.5(3) . . ?
O33 Cr1 O35 90.5(3) . . ?
F2 Cr1 O35 90.5(3) . . ?
O30 Cr1 O35 178.4(3) . . ?
O32 Cr1 O35 88.3(3) . . ?
F2 Cr2 F3 88.5(2) . . ?
F2 Cr2 O31 93.7(3) . . ?
F3 Cr2 O31 177.3(3) . . ?
F2 Cr2 O29 90.4(3) . . ?
F3 Cr2 O29 89.0(3) . . ?
O31 Cr2 O29 92.6(3) . . ?
F2 Cr2 O26 89.0(3) . . ?
F3 Cr2 O26 92.0(3) . . ?
O31 Cr2 O26 86.4(3) . . ?
O29 Cr2 O26 178.9(4) . . ?
F2 Cr2 O28 178.1(3) . . ?
F3 Cr2 O28 90.3(3) . . ?
O31 Cr2 O28 87.5(3) . . ?
O29 Cr2 O28 88.1(3) . . ?
O26 Cr2 O28 92.5(3) . . ?
F4 Cr3 F3 89.1(2) . . ?
F4 Cr3 O27 178.8(3) . . ?
F3 Cr3 O27 91.9(3) . . ?
F4 Cr3 O24 91.1(3) . . ?
F3 Cr3 O24 177.8(3) . . ?
O27 Cr3 O24 87.9(4) . . ?
F4 Cr3 O22 91.6(3) . . ?
F3 Cr3 O22 90.3(3) . . ?
O27 Cr3 O22 87.9(3) . . ?
O24 Cr3 O22 91.9(4) . . ?
F4 Cr3 O25 88.5(3) . . ?
F3 Cr3 O25 91.0(3) . . ?
O27 Cr3 O25 92.0(3) . . ?
O24 Cr3 O25 86.8(3) . . ?
O22 Cr3 O25 178.7(4) . . ?
F4 Cr4 F5 90.1(2) . . ?
F4 Cr4 O21 92.1(3) . . ?
F5 Cr4 O21 89.8(3) . . ?
F4 Cr4 O20 89.1(3) . . ?
F5 Cr4 O20 91.3(3) . . ?
O21 Cr4 O20 178.4(4) . . ?
F4 Cr4 O23 91.1(3) . . ?
F5 Cr4 O23 178.6(3) . . ?
O21 Cr4 O23 91.0(4) . . ?
O20 Cr4 O23 87.9(4) . . ?
F4 Cr4 O18 177.3(3) . . ?
F5 Cr4 O18 92.1(3) . . ?
O21 Cr4 O18 86.3(4) . . ?
O20 Cr4 O18 92.5(4) . . ?
O23 Cr4 O18 86.8(4) . . ?
F6 Cr5 O16 90.8(3) . . ?
F6 Cr5 F5 88.8(2) . . ?
O16 Cr5 F5 90.7(3) . . ?
F6 Cr5 O14 92.4(3) . . ?
O16 Cr5 O14 90.8(4) . . ?
F5 Cr5 O14 178.2(4) . . ?
F6 Cr5 O17 178.7(3) . . ?
O16 Cr5 O17 88.1(4) . . ?
F5 Cr5 O17 91.9(3) . . ?
O14 Cr5 O17 87.0(4) . . ?
F6 Cr5 O19 89.4(3) . . ?
O16 Cr5 O19 178.6(4) . . ?
F5 Cr5 O19 90.7(3) . . ?
O14 Cr5 O19 87.9(4) . . ?
O17 Cr5 O19 91.7(4) . . ?
F7 Cr6 O12 92.5(4) . . ?
F7 Cr6 O10 91.9(3) . . ?
O12 Cr6 O10 92.6(5) . . ?
F7 Cr6 O13 178.5(5) . . ?
O12 Cr6 O13 86.8(4) . . ?
O10 Cr6 O13 89.4(5) . . ?
F7 Cr6 F6 88.6(2) . . ?
O12 Cr6 F6 177.5(4) . . ?
O10 Cr6 F6 89.6(3) . . ?
O13 Cr6 F6 92.0(3) . . ?
F7 Cr6 O15 89.3(4) . . ?
O12 Cr6 O15 88.4(5) . . ?
O10 Cr6 O15 178.4(4) . . ?
O13 Cr6 O15 89.4(5) . . ?
F6 Cr6 O15 89.4(4) . . ?
F8 Cr7 O8 92.7(3) . . ?
F8 Cr7 O11 179.3(3) . . ?
O8 Cr7 O11 87.9(4) . . ?
F8 Cr7 O9 89.9(3) . . ?
O8 Cr7 O9 90.6(4) . . ?
O11 Cr7 O9 89.7(4) . . ?
F8 Cr7 O6 90.8(3) . . ?
O8 Cr7 O6 94.2(3) . . ?
O11 Cr7 O6 89.5(3) . . ?
O9 Cr7 O6 175.1(3) . . ?
F8 Cr7 F7 86.6(2) . . ?
O8 Cr7 F7 179.3(3) . . ?
O11 Cr7 F7 92.7(3) . . ?
O9 Cr7 F7 89.1(3) . . ?
O6 Cr7 F7 86.1(3) . . ?
O2 Cu1 O1 168.6(4) 5_666 . ?
O2 Cu1 O3 88.4(5) 5_666 . ?
O1 Cu1 O3 90.2(5) . . ?
O2 Cu1 O4 91.0(5) 5_666 5_666 ?
O1 Cu1 O4 88.2(5) . 5_666 ?
O3 Cu1 O4 168.6(4) . 5_666 ?
O2 Cu1 N1 95.4(4) 5_666 . ?
O1 Cu1 N1 96.0(4) . . ?
O3 Cu1 N1 95.6(4) . . ?
O4 Cu1 N1 95.8(4) 5_666 . ?
O2 Cu1 Cu1 84.8(3) 5_666 5_666 ?
O1 Cu1 Cu1 83.8(3) . 5_666 ?
O3 Cu1 Cu1 82.1(3) . 5_666 ?
O4 Cu1 Cu1 86.5(3) 5_666 5_666 ?
N1 Cu1 Cu1 177.7(4) . 5_666 ?
Cr1 F1 Ni1 120.1(3) . . ?
Cr2 F2 Cr1 122.8(3) . . ?
Cr2 F3 Cr3 124.1(3) . . ?
Cr4 F4 Cr3 124.3(3) . . ?
Cr4 F5 Cr5 123.5(3) . . ?
Cr5 F6 Cr6 123.0(3) . . ?
Cr6 F7 Cr7 121.5(3) . . ?
Cr7 F8 Ni1 122.4(3) . . ?
C11 N1 C91 117.8(11) . . ?
C11 N1 Cu1 123.2(9) . . ?
C91 N1 Cu1 118.6(10) . . ?
C92 N2 C95 117.4(9) . . ?
C92 N2 H2A 108 . . ?
C95 N2 H2A 108 . . ?
C92 N2 H2B 108 . . ?
C95 N2 H2B 108 . . ?
H2A N2 H2B 107.2 . . ?
O7 Ni1 F8 93.3(3) . . ?
O7 Ni1 O5 93.4(3) . . ?
F8 Ni1 O5 89.2(3) . . ?
O7 Ni1 O34 89.6(3) . . ?
F8 Ni1 O34 176.9(3) . . ?
O5 Ni1 O34 89.6(3) . . ?
O7 Ni1 O36 89.0(3) . . ?
F8 Ni1 O36 89.7(3) . . ?
O5 Ni1 O36 177.4(3) . . ?
O34 Ni1 O36 91.4(3) . . ?
O7 Ni1 F1 179.3(3) . . ?
F8 Ni1 F1 86.1(2) . . ?
O5 Ni1 F1 86.7(3) . . ?
O34 Ni1 F1 91.0(3) . . ?
O36 Ni1 F1 90.8(3) . . ?
C14 O5 Ni1 131.3(8) . . ?
C14 O6 Cr7 133.0(7) . . ?
C15 O7 Ni1 134.9(8) . . ?
C15 O8 Cr7 132.9(8) . . ?
C20 O9 Cr7 134.0(9) . . ?
C20 O10 Cr6 136.5(9) . . ?
C25 O11 Cr7 135.8(10) . . ?
C25 O12 Cr6 132.7(9) . . ?
C30 O13 Cr6 139.6(9) . . ?
C30 O14 Cr5 132.4(9) . . ?
C35 O15 Cr6 134.6(10) . . ?
C35 O16 Cr5 137.3(9) . . ?
C40 O17 Cr5 134.5(9) . . ?
C40 O18 Cr4 134.1(9) . . ?
C45 O19 Cr5 132.6(9) . . ?
C45 O20 Cr4 135.2(9) . . ?
C50 O21 Cr4 135.6(8) . . ?
C50 O22 Cr3 134.7(8) . . ?
C55 O23 Cr4 136.9(9) . . ?
C55 O24 Cr3 135.4(9) . . ?
C60 O25 Cr3 131.9(8) . . ?
C60 O26 Cr2 135.5(7) . . ?
C65 O27 Cr3 133.4(8) . . ?
C65 O28 Cr2 132.4(8) . . ?
C70 O29 Cr2 128.1(7) . . ?
C70 O30 Cr1 136.8(8) . . ?
C75 O31 Cr2 133.1(8) . . ?
C75 O32 Cr1 131.7(8) . . ?
C80 O33 Cr1 135.2(7) . . ?
C80 O34 Ni1 129.2(8) . . ?
C85 O35 Cr1 127.0(7) . . ?
C85 O36 Ni1 136.3(8) . . ?
####################################################################### 
# 
# 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_rob
_audit_block_doi                 10.5517/ccr4vk8
_database_code_depnum_ccdc_archive 'CCDC 689860'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/nnano.2008.404 2009
_audit_update_record             
;
2008-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2008-05-20T22:53:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C351 H626 Cr28 Cu2 F32 N12 Ni4 O142.50'
_chemical_formula_sum            'C351 H626 Cr28 Cu2 F32 N12 Ni4 O142.50'
_chemical_formula_weight         9720.56
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5633(6)
_cell_length_b                   34.1024(10)
_cell_length_c                   48.3098(19)
_cell_angle_alpha                83.3020(10)
_cell_angle_beta                 87.7560(10)
_cell_angle_gamma                90.499(3)
_cell_volume                     27078.3(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20279
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10172
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_T_max  0.8522

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.260202E-1
_diffrn_orient_matrix_ub_12      0.256393E-1
_diffrn_orient_matrix_ub_13      0.28865E-2
_diffrn_orient_matrix_ub_21      -0.49527E-1
_diffrn_orient_matrix_ub_22      -0.84313E-2
_diffrn_orient_matrix_ub_23      -0.90489E-2
_diffrn_orient_matrix_ub_31      -0.228331E-1
_diffrn_orient_matrix_ub_32      -0.119759E-1
_diffrn_orient_matrix_ub_33      0.185711E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.153
_diffrn_reflns_av_unetI/netI     0.2618
_diffrn_reflns_number            67957
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_full        20
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_reflns_number_total             39277
_reflns_number_gt                13155
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Cu1 square based pyramid, 3 x trans N, 2 x trans NO3, H2O apex
Cu2 disordered, half as above with water oxygen coenciding with NO3 O581
second half as above minus water i.e. square-planar
Cu2 vibrational ellipsoid somewhat elongated, possibly split site, could
explain one short Cu-O bond
Water H atoms have been ignored. Total of 3 per asymmetric unit, 6 per cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         39277
_refine_ls_number_parameters     2556
_refine_ls_number_restraints     29655
_refine_ls_R_factor_all          0.2643
_refine_ls_R_factor_gt           0.1399
_refine_ls_wR_factor_ref         0.3331
_refine_ls_wR_factor_gt          0.3019
_refine_ls_goodness_of_fit_ref   1.423
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.2249(2) 0.85082(11) 0.06926(8) 0.0775(13) Uani 0.5 1 d P . .
Cr2 Cr 0.20817(19) 0.93882(10) 0.09713(8) 0.0692(12) Uani 0.5 1 d P . .
Ni1 Ni 0.2249(2) 0.85082(11) 0.06926(8) 0.0775(13) Uani 0.5 1 d P . .
Ni2 Ni 0.20817(19) 0.93882(10) 0.09713(8) 0.0692(12) Uani 0.5 1 d P . .
Cr3 Cr 0.3381(2) 0.99489(12) 0.12873(9) 0.0765(14) Uani 1 1 d . . .
Cr4 Cr 0.5329(2) 0.98522(12) 0.14874(9) 0.0803(15) Uani 1 1 d . . .
Cr5 Cr 0.6743(2) 0.91620(12) 0.13865(9) 0.0782(15) Uani 1 1 d . . .
Cr6 Cr 0.6751(2) 0.82083(12) 0.12576(9) 0.0747(14) Uani 1 1 d . . .
Cr7 Cr 0.5495(2) 0.76630(12) 0.09164(9) 0.0765(14) Uani 1 1 d . . .
Cr8 Cr 0.3502(2) 0.77386(12) 0.07739(9) 0.0779(15) Uani 1 1 d . . .
Cr21 Cr 0.0705(2) 0.57588(11) 0.39022(8) 0.0748(13) Uani 0.5 1 d P . .
Cr22 Cr 0.06497(19) 0.66146(11) 0.42153(8) 0.0763(13) Uani 0.5 1 d P . .
Ni21 Ni 0.0705(2) 0.57588(11) 0.39022(8) 0.0748(13) Uani 0.5 1 d P . .
Ni22 Ni 0.06497(19) 0.66146(11) 0.42153(8) 0.0763(13) Uani 0.5 1 d P . .
Cr23 Cr -0.0674(2) 0.73643(12) 0.42289(9) 0.0801(15) Uani 1 1 d . . .
Cr24 Cr -0.2667(2) 0.74571(13) 0.41078(10) 0.0854(15) Uani 1 1 d . . .
Cr25 Cr -0.4011(2) 0.69314(13) 0.37919(11) 0.0958(17) Uani 1 1 d . . .
Cr26 Cr -0.3986(2) 0.60877(14) 0.34933(11) 0.0966(17) Uani 1 1 d . . .
Cr27 Cr -0.2578(2) 0.54209(13) 0.33627(11) 0.0980(17) Uani 1 1 d . . .
Cr28 Cr -0.0580(2) 0.53410(13) 0.34982(10) 0.0878(16) Uani 1 1 d . . .
F1 F 0.2752(6) 0.8973(3) 0.0802(2) 0.065(4) Uiso 1 1 d . . .
F2 F 0.3026(6) 0.9471(3) 0.1206(2) 0.067(4) Uiso 1 1 d . . .
F3 F 0.4505(6) 0.9758(3) 0.1236(2) 0.068(4) Uiso 1 1 d . . .
F4 F 0.5632(6) 0.9302(3) 0.1458(2) 0.068(4) Uiso 1 1 d . . .
F5 F 0.6352(6) 0.8760(3) 0.1191(2) 0.062(4) Uiso 1 1 d . . .
F6 F 0.5696(6) 0.8047(3) 0.1180(2) 0.056(4) Uiso 1 1 d . . .
F7 F 0.4555(6) 0.7959(3) 0.0798(2) 0.065(4) Uiso 1 1 d . . .
F8 F 0.3093(6) 0.8206(3) 0.0899(2) 0.061(4) Uiso 1 1 d . . .
F21 F 0.0091(6) 0.6158(3) 0.4096(2) 0.065(4) Uiso 1 1 d . . .
F22 F -0.0284(6) 0.6931(4) 0.4066(3) 0.078(4) Uiso 1 1 d . . .
F23 F -0.1767(6) 0.7146(3) 0.4204(2) 0.068(4) Uiso 1 1 d . . .
F24 F -0.2947(7) 0.7121(4) 0.3839(3) 0.079(4) Uiso 1 1 d . . .
F25 F -0.3629(6) 0.6418(3) 0.3766(2) 0.063(4) Uiso 1 1 d . . .
F26 F -0.2897(6) 0.5940(4) 0.3421(3) 0.074(4) Uiso 1 1 d . . .
F27 F -0.1669(7) 0.5474(4) 0.3602(3) 0.085(4) Uiso 1 1 d . . .
F28 F -0.0251(6) 0.5780(3) 0.3661(2) 0.061(4) Uiso 1 1 d . . .
O11 O 0.1592(7) 0.8421(4) 0.1064(3) 0.058(5) Uiso 1 1 d . . .
O12 O 0.1673(7) 0.8984(4) 0.1292(3) 0.055(4) Uiso 1 1 d . . .
O21 O 0.1440(8) 0.8812(5) 0.0482(3) 0.074(5) Uiso 1 1 d . . .
O22 O 0.1208(8) 0.9323(4) 0.0721(3) 0.070(5) Uiso 1 1 d . . .
O31 O 0.2533(8) 0.9809(4) 0.0684(3) 0.068(5) Uiso 1 1 d . . .
O32 O 0.3398(9) 1.0160(4) 0.0882(4) 0.089(6) Uiso 1 1 d . . .
O41 O 0.1440(8) 0.9814(4) 0.1160(3) 0.071(5) Uiso 1 1 d . . .
O42 O 0.2294(10) 1.0144(4) 0.1354(3) 0.081(6) Uiso 1 1 d . . .
O51 O 0.3821(10) 1.0482(5) 0.1370(3) 0.097(6) Uiso 1 1 d . . .
O52 O 0.5044(8) 1.0381(5) 0.1495(3) 0.080(5) Uiso 1 1 d . . .
O61 O 0.3377(8) 0.9766(4) 0.1693(3) 0.070(5) Uiso 1 1 d . . .
O62 O 0.4610(10) 0.9694(4) 0.1809(3) 0.084(5) Uiso 1 1 d . . .
O71 O 0.6172(10) 0.9927(5) 0.1735(3) 0.097(6) Uiso 1 1 d . . .
O72 O 0.7197(9) 0.9562(5) 0.1578(4) 0.100(6) Uiso 1 1 d . . .
O81 O 0.6029(9) 1.0037(5) 0.1159(4) 0.090(6) Uiso 1 1 d . . .
O82 O 0.6791(8) 0.9533(5) 0.1034(3) 0.083(5) Uiso 1 1 d . . .
O91 O 0.6676(8) 0.8782(5) 0.1743(3) 0.087(6) Uiso 1 1 d . . .
O92 O 0.6418(8) 0.8178(5) 0.1668(3) 0.079(5) Uiso 1 1 d . . .
O101 O 0.7864(9) 0.9017(5) 0.1301(3) 0.087(6) Uiso 1 1 d . . .
O102 O 0.7815(9) 0.8373(5) 0.1343(3) 0.086(6) Uiso 1 1 d . . .
O111 O 0.7109(7) 0.8234(4) 0.0858(3) 0.067(5) Uiso 1 1 d . . .
O112 O 0.6187(8) 0.7977(4) 0.0626(3) 0.073(5) Uiso 1 1 d . . .
O121 O 0.7109(8) 0.7664(5) 0.1324(3) 0.089(6) Uiso 1 1 d . . .
O122 O 0.6407(9) 0.7340(4) 0.1025(3) 0.088(6) Uiso 1 1 d . . .
O131 O 0.4866(9) 0.7332(4) 0.1203(3) 0.075(5) Uiso 1 1 d . . .
O132 O 0.3530(8) 0.7513(4) 0.1169(3) 0.065(5) Uiso 1 1 d . . .
O141 O 0.5301(10) 0.7277(5) 0.0646(3) 0.090(6) Uiso 1 1 d . . .
O142 O 0.3980(9) 0.7246(4) 0.0656(3) 0.081(5) Uiso 1 1 d . . .
O151 O 0.2478(9) 0.7501(4) 0.0764(3) 0.076(5) Uiso 1 1 d . . .
O152 O 0.1717(8) 0.8018(5) 0.0609(3) 0.084(5) Uiso 1 1 d . . .
O161 O 0.3480(7) 0.7955(5) 0.0382(3) 0.063(5) Uiso 1 1 d . . .
O162 O 0.2952(8) 0.8552(5) 0.0338(3) 0.072(5) Uiso 1 1 d . . .
O181 O 0.2546(11) 0.7912(6) 0.2542(4) 0.128(7) Uiso 1 1 d . . .
O182 O 0.3579(13) 0.7627(6) 0.2447(4) 0.139(8) Uiso 1 1 d . . .
O183 O 0.2561(10) 0.7321(6) 0.2360(4) 0.112(7) Uiso 1 1 d . . .
O184 O 0.0237(11) 0.7497(6) 0.2408(4) 0.135(7) Uiso 1 1 d . . .
O185 O -0.0849(16) 0.7925(7) 0.2570(5) 0.202(11) Uiso 1 1 d . . .
O186 O 0.0563(10) 0.8041(5) 0.2648(4) 0.107(6) Uiso 1 1 d . . .
O187 O 0.1053(9) 0.6934(5) 0.2189(4) 0.121(7) Uiso 1 1 d . . .
O211 O 0.1215(8) 0.6211(5) 0.3622(3) 0.085(6) Uiso 1 1 d . . .
O212 O 0.1176(8) 0.6745(5) 0.3823(4) 0.085(6) Uiso 1 1 d . . .
O221 O 0.1563(9) 0.5738(5) 0.4169(4) 0.093(6) Uiso 1 1 d . . .
O222 O 0.1545(7) 0.6301(4) 0.4366(3) 0.064(5) Uiso 1 1 d . . .
O231 O 0.1258(8) 0.7116(5) 0.4311(3) 0.087(6) Uiso 1 1 d . . .
O232 O 0.0381(9) 0.7587(4) 0.4247(3) 0.076(5) Uiso 1 1 d . . .
O241 O 0.0076(9) 0.6542(5) 0.4588(4) 0.088(6) Uiso 1 1 d . . .
O242 O -0.0582(8) 0.7095(5) 0.4610(4) 0.093(6) Uiso 1 1 d . . .
O251 O -0.0762(9) 0.7650(5) 0.3845(3) 0.083(5) Uiso 1 1 d . . .
O252 O -0.2082(9) 0.7788(4) 0.3816(3) 0.085(6) Uiso 1 1 d . . .
O261 O -0.1109(9) 0.7832(5) 0.4390(3) 0.085(5) Uiso 1 1 d . . .
O262 O -0.2410(11) 0.7821(5) 0.4369(4) 0.112(7) Uiso 1 1 d . . .
O271 O -0.3652(11) 0.7761(5) 0.4041(4) 0.123(7) Uiso 1 1 d . . .
O272 O -0.4418(10) 0.7451(7) 0.3820(4) 0.136(8) Uiso 1 1 d . . .
O281 O -0.3345(10) 0.7163(6) 0.4390(4) 0.114(7) Uiso 1 1 d . . .
O282 O -0.4185(10) 0.6792(5) 0.4213(4) 0.112(7) Uiso 1 1 d . . .
O291 O -0.5082(10) 0.6762(5) 0.3765(4) 0.094(6) Uiso 1 1 d . . .
O292 O -0.5113(11) 0.6219(6) 0.3561(4) 0.144(8) Uiso 1 1 d . . .
N11 N 0.1450(10) 0.7880(7) 0.2052(5) 0.088(7) Uiso 1 1 d . . .
N12 N 0.4305(15) 0.8874(8) 0.1065(7) 0.167(11) Uiso 1 1 d . . .
H12W H 0.4048 0.9108 0.1083 0.201 Uiso 1 1 calc R . .
H12X H 0.3928 0.8723 0.0989 0.201 Uiso 1 1 calc R . .
N582 N 0.445(2) 0.2092(12) 0.2174(10) 0.15(2) Uiso 0.5 1 d PD . .
O586 O 0.446(2) 0.2401(11) 0.2304(9) 0.166(18) Uiso 0.5 1 d PD . .
O584 O 0.507(2) 0.2012(12) 0.2029(9) 0.19(2) Uiso 0.5 1 d PD . .
O585 O 0.379(2) 0.1889(14) 0.2180(12) 0.25(3) Uiso 0.5 1 d PD . .
N581 N 0.4828(15) 0.3035(9) 0.2470(7) 0.103(16) Uiso 0.5 1 d PD . .
O581 O 0.4199(10) 0.3113(5) 0.2620(4) 0.127(7) Uiso 1 1 d D . .
O582 O 0.5525(15) 0.3175(10) 0.2527(8) 0.151(16) Uiso 0.5 1 d PD . .
O583 O 0.4823(19) 0.2680(10) 0.2392(8) 0.154(17) Uiso 0.5 1 d PD . .
N583 N 0.2118(15) 0.2346(8) 0.2462(7) 0.216(14) Uiso 0.72(3) 1 d PD . .
O587 O 0.2816(18) 0.2214(10) 0.2399(8) 0.24(2) Uiso 0.72(3) 1 d PD . .
O588 O 0.154(2) 0.2071(11) 0.2520(11) 0.34(3) Uiso 0.72(3) 1 d PD . .
O589 O 0.2004(15) 0.2687(9) 0.2536(7) 0.257(15) Uiso 0.72(3) 1 d PD . .
N584 N 0.2004(15) 0.2687(9) 0.2536(7) 0.257(15) Uiso 0.28(3) 1 d PD . .
O590 O 0.128(2) 0.2830(19) 0.255(2) 0.28(6) Uiso 0.28(3) 1 d PD . .
O591 O 0.260(3) 0.2918(12) 0.2586(12) 0.09(3) Uiso 0.28(3) 1 d PD . .
O592 O 0.2118(15) 0.2346(8) 0.2462(7) 0.216(14) Uiso 0.28(3) 1 d PD . .
N21 N 0.1314(11) 0.7184(7) 0.2810(5) 0.088(7) Uiso 1 1 d . . .
N22 N -0.1370(13) 0.6380(7) 0.3863(6) 0.148(10) Uiso 1 1 d . . .
H22A H -0.0973 0.6199 0.3838 0.178 Uiso 1 1 calc R . .
H22B H -0.114 0.6565 0.3961 0.178 Uiso 1 1 calc R . .
N41 N 0.3233(11) 0.3001(8) 0.2107(5) 0.102(8) Uiso 1 1 d . . .
N42 N 0.0581(13) 0.3890(7) 0.1083(6) 0.124(9) Uiso 1 1 d . . .
H42A H 0.0873 0.4111 0.1111 0.149 Uiso 1 1 calc R . .
H42B H 0.0945 0.3728 0.1005 0.149 Uiso 1 1 calc R . .
C11 C 0.1711(13) 0.8590(8) 0.1279(6) 0.075(8) Uiso 1 1 d . . .
C12 C 0.1542(12) 0.8353(8) 0.1539(6) 0.063(8) Uiso 1 1 d . . .
C13 C 0.1566(12) 0.7966(8) 0.1543(6) 0.086(9) Uiso 1 1 d . . .
H13 H 0.1661 0.7857 0.1373 0.103 Uiso 1 1 calc R . .
C14 C 0.1450(15) 0.7695(9) 0.1805(7) 0.132(12) Uiso 1 1 d . . .
H14 H 0.138 0.7418 0.1807 0.158 Uiso 1 1 calc R . .
C15 C 0.1423(11) 0.8296(8) 0.2055(5) 0.076(8) Uiso 1 1 d . . .
H15 H 0.1376 0.842 0.2221 0.091 Uiso 1 1 calc R . .
C16 C 0.1472(12) 0.8497(8) 0.1793(6) 0.081(8) Uiso 1 1 d . . .
H16 H 0.1455 0.8776 0.1785 0.097 Uiso 1 1 calc R . .
C21 C 0.1107(10) 0.9126(6) 0.0531(4) 0.057(7) Uiso 1 1 d D . .
C22 C 0.0503(9) 0.9275(4) 0.0298(3) 0.070(8) Uiso 1 1 d D . .
C23 C 0.0991(11) 0.9376(6) 0.0024(3) 0.127(11) Uiso 1 1 d D . .
H23A H 0.1374 0.9591 0.0043 0.19 Uiso 1 1 calc R . .
H23B H 0.0624 0.9459 -0.0126 0.19 Uiso 1 1 calc R . .
H23C H 0.1288 0.9143 -0.0021 0.19 Uiso 1 1 calc R . .
C24 C 0.0082(10) 0.9642(5) 0.0380(4) 0.105(10) Uiso 1 1 d D . .
H24A H -0.0241 0.9574 0.0553 0.158 Uiso 1 1 calc R . .
H24B H -0.0271 0.9746 0.0231 0.158 Uiso 1 1 calc R . .
H24C H 0.0488 0.9843 0.0408 0.158 Uiso 1 1 calc R . .
C25 C -0.0113(9) 0.8952(5) 0.0271(4) 0.097(9) Uiso 1 1 d D . .
H25A H -0.0429 0.8896 0.0448 0.145 Uiso 1 1 calc R . .
H25B H 0.0166 0.8713 0.0229 0.145 Uiso 1 1 calc R . .
H25C H -0.0475 0.9039 0.0121 0.145 Uiso 1 1 calc R . .
C31 C 0.3009(13) 1.0071(6) 0.0685(4) 0.071(8) Uiso 1 1 d D . .
C32 C 0.3098(11) 1.0397(6) 0.0426(4) 0.102(10) Uiso 1 1 d D . .
C33 C 0.2374(14) 1.0664(8) 0.0435(7) 0.26(2) Uiso 1 1 d D . .
H33A H 0.1877 1.0506 0.0432 0.397 Uiso 1 1 calc R . .
H33B H 0.2404 1.0865 0.0272 0.397 Uiso 1 1 calc R . .
H33C H 0.2373 1.0793 0.0606 0.397 Uiso 1 1 calc R . .
C34 C 0.3015(16) 1.0198(8) 0.0164(5) 0.205(16) Uiso 1 1 d D . .
H34A H 0.2505 1.0047 0.0176 0.308 Uiso 1 1 calc R . .
H34B H 0.3468 1.0018 0.0145 0.308 Uiso 1 1 calc R . .
H34C H 0.3019 1.0398 0.0001 0.308 Uiso 1 1 calc R . .
C35 C 0.3867(12) 1.0639(7) 0.0423(6) 0.168(14) Uiso 1 1 d D . .
H35A H 0.3863 1.0782 0.0588 0.251 Uiso 1 1 calc R . .
H35B H 0.3904 1.0829 0.0254 0.251 Uiso 1 1 calc R . .
H35C H 0.4334 1.0464 0.0426 0.251 Uiso 1 1 calc R . .
C41 C 0.1682(13) 1.0049(7) 0.1299(5) 0.078(9) Uiso 1 1 d D . .
C42 C 0.0959(11) 1.0293(6) 0.1413(4) 0.093(9) Uiso 1 1 d D . .
C43 C 0.0679(19) 1.0086(10) 0.1696(5) 0.30(2) Uiso 1 1 d D . .
H43A H 0.0497 0.9817 0.1676 0.452 Uiso 1 1 calc R . .
H43B H 0.0232 1.0232 0.1773 0.452 Uiso 1 1 calc R . .
H43C H 0.1128 1.0075 0.1823 0.452 Uiso 1 1 calc R . .
C44 C 0.0234(13) 1.0276(8) 0.1230(5) 0.164(13) Uiso 1 1 d D . .
H44A H 0.0058 1.0001 0.1231 0.246 Uiso 1 1 calc R . .
H44B H 0.0388 1.0387 0.1039 0.246 Uiso 1 1 calc R . .
H44C H -0.0208 1.0429 0.1302 0.246 Uiso 1 1 calc R . .
C45 C 0.1266(15) 1.0703(6) 0.1430(6) 0.185(15) Uiso 1 1 d D . .
H45A H 0.1714 1.0695 0.1557 0.278 Uiso 1 1 calc R . .
H45B H 0.0829 1.0862 0.15 0.278 Uiso 1 1 calc R . .
H45C H 0.1454 1.0822 0.1244 0.278 Uiso 1 1 calc R . .
C51 C 0.4485(15) 1.0611(5) 0.1424(5) 0.088(9) Uiso 1 1 d D . .
C52 C 0.4541(11) 1.1073(6) 0.1414(4) 0.094(9) Uiso 1 1 d D . .
C53 C 0.5058(13) 1.1228(7) 0.1159(4) 0.144(12) Uiso 1 1 d D . .
H53A H 0.5589 1.1103 0.1168 0.216 Uiso 1 1 calc R . .
H53B H 0.5125 1.1515 0.1152 0.216 Uiso 1 1 calc R . .
H53C H 0.4794 1.1166 0.0991 0.216 Uiso 1 1 calc R . .
C54 C 0.4997(15) 1.1156(8) 0.1671(5) 0.193(15) Uiso 1 1 d D . .
H54A H 0.5541 1.1046 0.166 0.289 Uiso 1 1 calc R . .
H54B H 0.4706 1.1033 0.184 0.289 Uiso 1 1 calc R . .
H54C H 0.5036 1.1442 0.1677 0.289 Uiso 1 1 calc R . .
C55 C 0.3706(11) 1.1249(7) 0.1423(5) 0.149(12) Uiso 1 1 d D . .
H55A H 0.3416 1.1143 0.1597 0.223 Uiso 1 1 calc R . .
H55B H 0.3408 1.118 0.1264 0.223 Uiso 1 1 calc R . .
H55C H 0.3752 1.1537 0.1415 0.223 Uiso 1 1 calc R . .
C61 C 0.3883(14) 0.9679(6) 0.1850(4) 0.067(8) Uiso 1 1 d D . .
C62 C 0.3573(11) 0.9628(6) 0.2166(4) 0.107(10) Uiso 1 1 d D . .
C63 C 0.2874(14) 0.9331(8) 0.2197(6) 0.236(19) Uiso 1 1 d D . .
H63A H 0.3071 0.9073 0.2157 0.354 Uiso 1 1 calc R . .
H63B H 0.2458 0.942 0.2066 0.354 Uiso 1 1 calc R . .
H63C H 0.2643 0.9309 0.2388 0.354 Uiso 1 1 calc R . .
C64 C 0.3253(13) 1.0017(6) 0.2247(5) 0.152(13) Uiso 1 1 d D . .
H64A H 0.3698 1.021 0.2239 0.228 Uiso 1 1 calc R . .
H64B H 0.3013 0.9975 0.2437 0.228 Uiso 1 1 calc R . .
H64C H 0.2841 1.0116 0.2117 0.228 Uiso 1 1 calc R . .
C65 C 0.4254(12) 0.9468(7) 0.2346(5) 0.142(12) Uiso 1 1 d D . .
H65A H 0.4697 0.9663 0.2331 0.214 Uiso 1 1 calc R . .
H65B H 0.445 0.9223 0.2282 0.214 Uiso 1 1 calc R . .
H65C H 0.4056 0.9416 0.2541 0.214 Uiso 1 1 calc R . .
C71 C 0.6979(14) 0.9840(7) 0.1710(5) 0.102(10) Uiso 1 1 d D . .
C72 C 0.7548(11) 1.0075(6) 0.1893(4) 0.124(11) Uiso 1 1 d D . .
C73 C 0.7294(15) 0.9974(8) 0.2198(4) 0.188(15) Uiso 1 1 d D . .
H73A H 0.6725 1.004 0.2227 0.283 Uiso 1 1 calc R . .
H73B H 0.7628 1.0124 0.2312 0.283 Uiso 1 1 calc R . .
H73C H 0.7365 0.969 0.2252 0.283 Uiso 1 1 calc R . .
C74 C 0.7396(15) 1.0508(6) 0.1805(6) 0.203(16) Uiso 1 1 d D . .
H74A H 0.683 1.0567 0.1847 0.305 Uiso 1 1 calc R . .
H74B H 0.7514 1.0568 0.1604 0.305 Uiso 1 1 calc R . .
H74C H 0.7747 1.067 0.1906 0.305 Uiso 1 1 calc R . .
C75 C 0.8410(10) 0.9968(7) 0.1841(5) 0.117(10) Uiso 1 1 d D . .
H75A H 0.8567 1.0046 0.1644 0.175 Uiso 1 1 calc R . .
H75B H 0.847 0.9682 0.1885 0.175 Uiso 1 1 calc R . .
H75C H 0.8756 1.0106 0.1959 0.175 Uiso 1 1 calc R . .
C81 C 0.6529(13) 0.9875(7) 0.1011(4) 0.077(8) Uiso 1 1 d D . .
C82 C 0.6917(12) 1.0156(6) 0.0756(4) 0.140(12) Uiso 1 1 d D . .
C83 C 0.6246(14) 1.0322(8) 0.0575(5) 0.199(16) Uiso 1 1 d D . .
H83A H 0.5865 1.0463 0.0687 0.298 Uiso 1 1 calc R . .
H83B H 0.5962 1.0106 0.0502 0.298 Uiso 1 1 calc R . .
H83C H 0.6476 1.0505 0.042 0.298 Uiso 1 1 calc R . .
C84 C 0.7341(14) 1.0495(7) 0.0873(5) 0.172(14) Uiso 1 1 d D . .
H84A H 0.7781 1.0391 0.0989 0.257 Uiso 1 1 calc R . .
H84B H 0.6953 1.063 0.0987 0.257 Uiso 1 1 calc R . .
H84C H 0.7563 1.0682 0.0719 0.257 Uiso 1 1 calc R . .
C85 C 0.7560(15) 0.9934(8) 0.0605(6) 0.215(17) Uiso 1 1 d D . .
H85A H 0.7985 0.9849 0.0734 0.322 Uiso 1 1 calc R . .
H85B H 0.7796 1.0107 0.0446 0.322 Uiso 1 1 calc R . .
H85C H 0.7314 0.9702 0.0539 0.322 Uiso 1 1 calc R . .
C91 C 0.6521(13) 0.8448(8) 0.1799(4) 0.084(9) Uiso 1 1 d D . .
C92 C 0.6323(11) 0.8340(6) 0.2122(4) 0.109(10) Uiso 1 1 d D . .
C93 C 0.5879(13) 0.7943(6) 0.2164(5) 0.141(12) Uiso 1 1 d D . .
H93A H 0.537 0.7965 0.2067 0.211 Uiso 1 1 calc R . .
H93B H 0.5766 0.7866 0.2364 0.211 Uiso 1 1 calc R . .
H93C H 0.6217 0.7743 0.2088 0.211 Uiso 1 1 calc R . .
C94 C 0.5775(14) 0.8658(7) 0.2214(6) 0.198(16) Uiso 1 1 d D . .
H94A H 0.5268 0.8655 0.2117 0.296 Uiso 1 1 calc R . .
H94B H 0.6042 0.8916 0.217 0.296 Uiso 1 1 calc R . .
H94C H 0.5661 0.8607 0.2416 0.296 Uiso 1 1 calc R . .
C95 C 0.7099(13) 0.8337(8) 0.2270(5) 0.183(15) Uiso 1 1 d D . .
H95A H 0.7443 0.8127 0.2212 0.275 Uiso 1 1 calc R . .
H95B H 0.6985 0.8289 0.2472 0.275 Uiso 1 1 calc R . .
H95C H 0.7377 0.8592 0.2224 0.275 Uiso 1 1 calc R . .
C101 C 0.8172(10) 0.8699(8) 0.1306(5) 0.072(8) Uiso 1 1 d D . .
C102 C 0.9118(10) 0.8742(6) 0.1285(4) 0.102(10) Uiso 1 1 d D . .
C103 C 0.9444(12) 0.8378(6) 0.1168(5) 0.133(11) Uiso 1 1 d D . .
H10A H 0.9286 0.8142 0.1295 0.199 Uiso 1 1 calc R . .
H10B H 1.0035 0.8396 0.1149 0.199 Uiso 1 1 calc R . .
H10C H 0.9223 0.8359 0.0985 0.199 Uiso 1 1 calc R . .
C104 C 0.9430(14) 0.8767(8) 0.1576(4) 0.162(13) Uiso 1 1 d D . .
H10D H 0.9277 0.8526 0.1698 0.243 Uiso 1 1 calc R . .
H10E H 0.9193 0.8996 0.1652 0.243 Uiso 1 1 calc R . .
H10F H 1.002 0.8796 0.1564 0.243 Uiso 1 1 calc R . .
C105 C 0.9346(13) 0.9109(6) 0.1092(5) 0.156(13) Uiso 1 1 d D . .
H10G H 0.9123 0.934 0.1169 0.234 Uiso 1 1 calc R . .
H10H H 0.9127 0.9091 0.0908 0.234 Uiso 1 1 calc R . .
H10I H 0.9936 0.9135 0.1074 0.234 Uiso 1 1 calc R . .
C111 C 0.6801(13) 0.8177(6) 0.0645(4) 0.073(8) Uiso 1 1 d D . .
C112 C 0.7306(10) 0.8318(5) 0.0369(4) 0.063(7) Uiso 1 1 d D . .
C113 C 0.7491(12) 0.8755(5) 0.0364(5) 0.099(9) Uiso 1 1 d D . .
H11A H 0.7784 0.8798 0.0531 0.149 Uiso 1 1 calc R . .
H11B H 0.6985 0.8901 0.0362 0.149 Uiso 1 1 calc R . .
H11C H 0.7825 0.8847 0.0197 0.149 Uiso 1 1 calc R . .
C114 C 0.8092(10) 0.8091(6) 0.0379(5) 0.124(11) Uiso 1 1 d D . .
H11D H 0.8381 0.8144 0.0545 0.186 Uiso 1 1 calc R . .
H11E H 0.8428 0.8175 0.0211 0.186 Uiso 1 1 calc R . .
H11F H 0.7973 0.7808 0.0389 0.186 Uiso 1 1 calc R . .
C115 C 0.6874(12) 0.8243(6) 0.0114(4) 0.115(10) Uiso 1 1 d D . .
H11G H 0.6374 0.8395 0.0104 0.172 Uiso 1 1 calc R . .
H11H H 0.6744 0.7961 0.0122 0.172 Uiso 1 1 calc R . .
H11I H 0.722 0.8325 -0.0052 0.172 Uiso 1 1 calc R . .
C121 C 0.6920(13) 0.7352(6) 0.1210(5) 0.089(9) Uiso 1 1 d D . .
C122 C 0.7512(11) 0.6994(6) 0.1271(5) 0.112(10) Uiso 1 1 d D . .
C123 C 0.7515(17) 0.6897(9) 0.1587(5) 0.213(17) Uiso 1 1 d D . .
H12A H 0.6969 0.6817 0.1659 0.32 Uiso 1 1 calc R . .
H12B H 0.7689 0.713 0.1671 0.32 Uiso 1 1 calc R . .
H12C H 0.7888 0.668 0.1635 0.32 Uiso 1 1 calc R . .
C124 C 0.8355(13) 0.7108(9) 0.1165(7) 0.28(2) Uiso 1 1 d D . .
H12D H 0.8543 0.7332 0.1256 0.423 Uiso 1 1 calc R . .
H12E H 0.8357 0.7184 0.0963 0.423 Uiso 1 1 calc R . .
H12F H 0.8714 0.6884 0.1207 0.423 Uiso 1 1 calc R . .
C125 C 0.7194(17) 0.6634(7) 0.1149(6) 0.221(18) Uiso 1 1 d D . .
H12G H 0.6658 0.6561 0.1234 0.331 Uiso 1 1 calc R . .
H12H H 0.7564 0.6414 0.1188 0.331 Uiso 1 1 calc R . .
H12I H 0.7154 0.6697 0.0947 0.331 Uiso 1 1 calc R . .
C131 C 0.4147(14) 0.7335(7) 0.1292(4) 0.076(8) Uiso 1 1 d D A .
C132 C 0.3934(13) 0.7072(7) 0.1579(5) 0.111(10) Uiso 1 1 d D . .
C133 C 0.456(2) 0.7160(14) 0.1785(7) 0.13(2) Uiso 0.5 1 d PD A 1
H13A H 0.4525 0.7438 0.1819 0.201 Uiso 0.5 1 calc PR A 1
H13B H 0.5103 0.7111 0.1708 0.201 Uiso 0.5 1 calc PR A 1
H13C H 0.4461 0.699 0.1961 0.201 Uiso 0.5 1 calc PR A 1
C134 C 0.3097(19) 0.7189(15) 0.1676(9) 0.15(3) Uiso 0.5 1 d PD A 1
H13D H 0.3107 0.7466 0.1711 0.227 Uiso 0.5 1 calc PR A 1
H13E H 0.2931 0.7022 0.1848 0.227 Uiso 0.5 1 calc PR A 1
H13F H 0.2712 0.7154 0.1532 0.227 Uiso 0.5 1 calc PR A 1
C135 C 0.394(3) 0.6638(7) 0.1539(9) 0.16(3) Uiso 0.5 1 d PD A 1
H13G H 0.4482 0.6566 0.1476 0.244 Uiso 0.5 1 calc PR A 1
H13H H 0.3552 0.6587 0.1399 0.244 Uiso 0.5 1 calc PR A 1
H13I H 0.3789 0.648 0.1717 0.244 Uiso 0.5 1 calc PR A 1
C136 C 0.310(2) 0.6789(13) 0.1515(9) 0.087(17) Uiso 0.5 1 d PD A 2
H13J H 0.3226 0.6637 0.136 0.13 Uiso 0.5 1 calc PR A 2
H13K H 0.2642 0.6963 0.1468 0.13 Uiso 0.5 1 calc PR A 2
H13L H 0.2948 0.6608 0.1683 0.13 Uiso 0.5 1 calc PR A 2
C137 C 0.4556(18) 0.6690(10) 0.1633(8) 0.041(13) Uiso 0.5 1 d PD A 2
H13M H 0.4564 0.6541 0.1471 0.062 Uiso 0.5 1 calc PR A 2
H13N H 0.4365 0.6517 0.18 0.062 Uiso 0.5 1 calc PR A 2
H13O H 0.5102 0.6787 0.166 0.062 Uiso 0.5 1 calc PR A 2
C138 C 0.383(3) 0.7271(11) 0.1782(10) 0.11(2) Uiso 0.5 1 d PD A 2
H13P H 0.3697 0.7092 0.1952 0.166 Uiso 0.5 1 calc PR A 2
H13Q H 0.3376 0.7452 0.1745 0.166 Uiso 0.5 1 calc PR A 2
H13R H 0.4318 0.7422 0.1806 0.166 Uiso 0.5 1 calc PR A 2
C141 C 0.4687(14) 0.7126(6) 0.0599(4) 0.063(8) Uiso 1 1 d D B .
C142 C 0.4753(11) 0.6747(6) 0.0441(4) 0.079(8) Uiso 1 1 d D . .
C143 C 0.3925(15) 0.6546(11) 0.0446(10) 0.11(2) Uiso 0.5 1 d PD B 1
H14A H 0.3542 0.6729 0.0352 0.17 Uiso 0.5 1 calc PR B 1
H14B H 0.3735 0.6472 0.064 0.17 Uiso 0.5 1 calc PR B 1
H14C H 0.3967 0.6309 0.035 0.17 Uiso 0.5 1 calc PR B 1
C144 C 0.499(2) 0.6893(10) 0.0138(5) 0.068(15) Uiso 0.5 1 d PD B 1
H14D H 0.4583 0.7073 0.0059 0.102 Uiso 0.5 1 calc PR B 1
H14E H 0.5041 0.6667 0.0031 0.102 Uiso 0.5 1 calc PR B 1
H14F H 0.5516 0.7033 0.0131 0.102 Uiso 0.5 1 calc PR B 1
C145 C 0.536(2) 0.6463(8) 0.0567(8) 0.061(14) Uiso 0.5 1 d PD B 1
H14G H 0.5881 0.6597 0.057 0.092 Uiso 0.5 1 calc PR B 1
H14H H 0.5409 0.624 0.0456 0.092 Uiso 0.5 1 calc PR B 1
H14I H 0.5175 0.6364 0.0758 0.092 Uiso 0.5 1 calc PR B 1
C146 C 0.560(2) 0.6709(19) 0.0335(14) 0.16(3) Uiso 0.5 1 d PD B 2
H14J H 0.5962 0.6697 0.0491 0.24 Uiso 0.5 1 calc PR B 2
H14K H 0.5745 0.6937 0.0199 0.24 Uiso 0.5 1 calc PR B 2
H14L H 0.5648 0.6466 0.0245 0.24 Uiso 0.5 1 calc PR B 2
C147 C 0.413(2) 0.6707(13) 0.0263(9) 0.070(16) Uiso 0.5 1 d PD B 2
H14M H 0.3609 0.6732 0.0364 0.105 Uiso 0.5 1 calc PR B 2
H14N H 0.4153 0.6447 0.0196 0.105 Uiso 0.5 1 calc PR B 2
H14O H 0.4177 0.6913 0.0104 0.105 Uiso 0.5 1 calc PR B 2
C148 C 0.466(4) 0.640(2) 0.0712(10) 0.24(4) Uiso 0.5 1 d PD B 2
H14P H 0.5147 0.6406 0.0823 0.356 Uiso 0.5 1 calc PR B 2
H14Q H 0.4606 0.6142 0.0646 0.356 Uiso 0.5 1 calc PR B 2
H14R H 0.4186 0.6453 0.0828 0.356 Uiso 0.5 1 calc PR B 2
C151 C 0.1836(11) 0.7652(7) 0.0673(4) 0.067(8) Uiso 1 1 d D . .
C152 C 0.1087(10) 0.7375(5) 0.0661(4) 0.085(9) Uiso 1 1 d D . .
C153 C 0.0551(13) 0.7544(7) 0.0429(5) 0.161(13) Uiso 1 1 d D . .
H15A H 0.0379 0.7809 0.0462 0.242 Uiso 1 1 calc R . .
H15B H 0.0074 0.7373 0.0425 0.242 Uiso 1 1 calc R . .
H15C H 0.0854 0.7559 0.0249 0.242 Uiso 1 1 calc R . .
C154 C 0.0603(11) 0.7374(6) 0.0936(4) 0.106(10) Uiso 1 1 d D . .
H15D H 0.0431 0.7643 0.0959 0.159 Uiso 1 1 calc R . .
H15E H 0.094 0.7276 0.1091 0.159 Uiso 1 1 calc R . .
H15F H 0.0126 0.7202 0.0936 0.159 Uiso 1 1 calc R . .
C155 C 0.1363(11) 0.6971(5) 0.0606(5) 0.107(10) Uiso 1 1 d D . .
H15G H 0.1686 0.6856 0.076 0.16 Uiso 1 1 calc R . .
H15H H 0.1692 0.6993 0.0431 0.16 Uiso 1 1 calc R . .
H15I H 0.0891 0.6801 0.059 0.16 Uiso 1 1 calc R . .
C161 C 0.3291(13) 0.8266(8) 0.0254(5) 0.078(9) Uiso 1 1 d D C .
C162 C 0.3539(13) 0.8321(7) -0.0068(5) 0.104(10) Uiso 1 1 d D . .
C163 C 0.4464(14) 0.8291(18) -0.0094(9) 0.13(2) Uiso 0.5 1 d PD C 1
H16A H 0.4712 0.8512 -0.0014 0.201 Uiso 0.5 1 calc PR C 1
H16B H 0.4636 0.8301 -0.0291 0.201 Uiso 0.5 1 calc PR C 1
H16C H 0.4632 0.8041 0.0007 0.201 Uiso 0.5 1 calc PR C 1
C164 C 0.312(3) 0.7987(14) -0.0190(9) 0.17(3) Uiso 0.5 1 d PD C 1
H16D H 0.3304 0.7733 -0.01 0.262 Uiso 0.5 1 calc PR C 1
H16E H 0.325 0.8006 -0.0391 0.262 Uiso 0.5 1 calc PR C 1
H16F H 0.2533 0.8006 -0.0159 0.262 Uiso 0.5 1 calc PR C 1
C165 C 0.329(4) 0.8725(11) -0.0202(9) 0.16(3) Uiso 0.5 1 d PD C 1
H16G H 0.3588 0.893 -0.012 0.244 Uiso 0.5 1 calc PR C 1
H16H H 0.2712 0.8757 -0.0171 0.244 Uiso 0.5 1 calc PR C 1
H16I H 0.3424 0.8748 -0.0403 0.244 Uiso 0.5 1 calc PR C 1
C166 C 0.366(4) 0.7936(14) -0.0145(16) 0.20(4) Uiso 0.5 1 d PD C 2
H16J H 0.319 0.7769 -0.0083 0.296 Uiso 0.5 1 calc PR C 2
H16K H 0.4144 0.7823 -0.0056 0.296 Uiso 0.5 1 calc PR C 2
H16L H 0.374 0.795 -0.0348 0.296 Uiso 0.5 1 calc PR C 2
C167 C 0.268(3) 0.847(2) -0.0237(13) 0.17(3) Uiso 0.5 1 d PD C 2
H16M H 0.2269 0.8265 -0.0205 0.248 Uiso 0.5 1 calc PR C 2
H16N H 0.2812 0.8531 -0.0437 0.248 Uiso 0.5 1 calc PR C 2
H16O H 0.2483 0.8713 -0.0165 0.248 Uiso 0.5 1 calc PR C 2
C168 C 0.412(4) 0.865(2) -0.0138(16) 0.22(4) Uiso 0.5 1 d PD C 2
H16P H 0.3917 0.8882 -0.0062 0.326 Uiso 0.5 1 calc PR C 2
H16Q H 0.4188 0.8702 -0.0342 0.326 Uiso 0.5 1 calc PR C 2
H16R H 0.4639 0.8573 -0.0059 0.326 Uiso 0.5 1 calc PR C 2
C171 C 0.513(2) 0.9203(11) 0.0365(9) 0.219(19) Uiso 1 1 d . . .
H17A H 0.4774 0.9339 0.0229 0.328 Uiso 1 1 calc R . .
H17B H 0.5321 0.8958 0.0298 0.328 Uiso 1 1 calc R . .
H17C H 0.5598 0.9374 0.0388 0.328 Uiso 1 1 calc R . .
C172 C 0.472(3) 0.9116(15) 0.0617(12) 0.27(3) Uiso 1 1 d . . .
H17D H 0.4488 0.9376 0.0646 0.32 Uiso 1 1 calc R . .
H17E H 0.4256 0.8959 0.0565 0.32 Uiso 1 1 calc R . .
C173 C 0.4806(16) 0.8983(9) 0.0837(7) 0.107(11) Uiso 1 1 d . . .
H17F H 0.5201 0.9164 0.0906 0.129 Uiso 1 1 calc R . .
H17G H 0.511 0.8739 0.0813 0.129 Uiso 1 1 calc R . .
C174 C 0.4281(16) 0.8702(9) 0.1337(7) 0.116(11) Uiso 1 1 d . . .
H17H H 0.4644 0.8475 0.1325 0.139 Uiso 1 1 calc R . .
H17I H 0.4602 0.8894 0.1428 0.139 Uiso 1 1 calc R . .
C175 C 0.384(2) 0.8582(13) 0.1513(10) 0.23(2) Uiso 1 1 d . . .
H17L H 0.348 0.8416 0.1416 0.272 Uiso 1 1 calc R . .
H17M H 0.352 0.882 0.1539 0.272 Uiso 1 1 calc R . .
C176 C 0.3804(18) 0.8382(10) 0.1783(8) 0.181(15) Uiso 1 1 d . . .
H17P H 0.3946 0.8105 0.1776 0.271 Uiso 1 1 calc R . .
H17Q H 0.3255 0.8397 0.1864 0.271 Uiso 1 1 calc R . .
H17R H 0.4185 0.8505 0.1898 0.271 Uiso 1 1 calc R . .
C211 C 0.1127(16) 0.6591(11) 0.3603(8) 0.121(12) Uiso 1 1 d . . .
C212 C 0.1262(12) 0.6818(8) 0.3324(5) 0.062(7) Uiso 1 1 d . . .
C213 C 0.1201(12) 0.6580(8) 0.3093(6) 0.089(9) Uiso 1 1 d . . .
H213 H 0.1131 0.6301 0.312 0.107 Uiso 1 1 calc R . .
C214 C 0.1253(13) 0.6800(9) 0.2828(6) 0.103(10) Uiso 1 1 d . . .
H214 H 0.1245 0.6671 0.2664 0.123 Uiso 1 1 calc R . .
C215 C 0.1393(12) 0.7402(8) 0.2996(6) 0.080(9) Uiso 1 1 d . . .
H215 H 0.148 0.7677 0.2949 0.097 Uiso 1 1 calc R . .
C216 C 0.1350(12) 0.7226(8) 0.3304(6) 0.096(9) Uiso 1 1 d . . .
H216 H 0.138 0.7374 0.3458 0.116 Uiso 1 1 calc R . .
C221 C 0.1803(13) 0.5957(8) 0.4329(5) 0.098(10) Uiso 1 1 d D . .
C222 C 0.2329(12) 0.5761(6) 0.4579(4) 0.142(12) Uiso 1 1 d D . .
C223 C 0.2844(13) 0.6092(6) 0.4660(5) 0.144(12) Uiso 1 1 d D . .
H22A H 0.3194 0.6199 0.45 0.216 Uiso 1 1 calc R . .
H22B H 0.3178 0.5992 0.4815 0.216 Uiso 1 1 calc R . .
H22C H 0.2495 0.6302 0.4717 0.216 Uiso 1 1 calc R . .
C224 C 0.2826(13) 0.5424(6) 0.4482(5) 0.159(13) Uiso 1 1 d D . .
H22D H 0.321 0.5529 0.4332 0.239 Uiso 1 1 calc R . .
H22E H 0.2465 0.523 0.4414 0.239 Uiso 1 1 calc R . .
H22F H 0.3123 0.5296 0.4639 0.239 Uiso 1 1 calc R . .
C225 C 0.1776(16) 0.5554(9) 0.4812(5) 0.245(19) Uiso 1 1 d D . .
H22G H 0.1468 0.5344 0.4741 0.368 Uiso 1 1 calc R . .
H22H H 0.1402 0.5746 0.488 0.368 Uiso 1 1 calc R . .
H22I H 0.2102 0.5441 0.4966 0.368 Uiso 1 1 calc R . .
C231 C 0.1050(13) 0.7446(7) 0.4301(5) 0.096(10) Uiso 1 1 d D . .
C232 C 0.1770(11) 0.7749(6) 0.4280(4) 0.107(10) Uiso 1 1 d D . .
C233 C 0.2414(12) 0.7558(7) 0.4467(5) 0.151(12) Uiso 1 1 d D . .
H23D H 0.2603 0.7317 0.4394 0.226 Uiso 1 1 calc R . .
H23E H 0.2183 0.7491 0.4657 0.226 Uiso 1 1 calc R . .
H23F H 0.287 0.7742 0.4471 0.226 Uiso 1 1 calc R . .
C234 C 0.1494(12) 0.8131(6) 0.4383(5) 0.117(10) Uiso 1 1 d D . .
H23G H 0.131 0.8079 0.458 0.175 Uiso 1 1 calc R . .
H23H H 0.1048 0.8239 0.4272 0.175 Uiso 1 1 calc R . .
H23I H 0.1944 0.8321 0.4365 0.175 Uiso 1 1 calc R . .
C235 C 0.2092(14) 0.7828(8) 0.3978(4) 0.163(13) Uiso 1 1 d D . .
H23J H 0.2289 0.7581 0.3916 0.244 Uiso 1 1 calc R . .
H23K H 0.2536 0.8022 0.3965 0.244 Uiso 1 1 calc R . .
H23L H 0.1657 0.793 0.3859 0.244 Uiso 1 1 calc R . .
C241 C -0.0391(13) 0.6761(8) 0.4709(4) 0.085(9) Uiso 1 1 d D . .
C242 C -0.0555(11) 0.6627(6) 0.5028(4) 0.087(9) Uiso 1 1 d D . .
C243 C -0.0917(15) 0.6219(6) 0.5071(6) 0.201(16) Uiso 1 1 d D . .
H24D H -0.0539 0.6033 0.4997 0.302 Uiso 1 1 calc R . .
H24E H -0.1424 0.6216 0.4973 0.302 Uiso 1 1 calc R . .
H24F H -0.1024 0.614 0.5271 0.302 Uiso 1 1 calc R . .
C244 C 0.0245(12) 0.6643(8) 0.5171(5) 0.168(14) Uiso 1 1 d D . .
H24G H 0.0448 0.6916 0.5151 0.252 Uiso 1 1 calc R . .
H24H H 0.0638 0.6477 0.5085 0.252 Uiso 1 1 calc R . .
H24I H 0.0164 0.6547 0.5369 0.252 Uiso 1 1 calc R . .
C245 C -0.1092(14) 0.6917(7) 0.5159(6) 0.197(16) Uiso 1 1 d D . .
H24J H -0.083 0.7178 0.5135 0.296 Uiso 1 1 calc R . .
H24K H -0.1183 0.6828 0.5358 0.296 Uiso 1 1 calc R . .
H24L H -0.1611 0.6932 0.5068 0.296 Uiso 1 1 calc R . .
C251 C -0.1389(17) 0.7790(7) 0.3742(4) 0.103(10) Uiso 1 1 d D . .
C252 C -0.1160(11) 0.8079(6) 0.3473(4) 0.100(9) Uiso 1 1 d D . .
C253 C -0.1118(14) 0.8501(6) 0.3557(5) 0.151(12) Uiso 1 1 d D . .
H25D H -0.0682 0.8519 0.3687 0.226 Uiso 1 1 calc R . .
H25E H -0.1633 0.8563 0.3648 0.226 Uiso 1 1 calc R . .
H25F H -0.1011 0.869 0.339 0.226 Uiso 1 1 calc R . .
C254 C -0.1795(12) 0.8055(7) 0.3258(5) 0.142(12) Uiso 1 1 d D . .
H25G H -0.2322 0.8124 0.3336 0.213 Uiso 1 1 calc R . .
H25H H -0.1821 0.7785 0.3207 0.213 Uiso 1 1 calc R . .
H25I H -0.1652 0.8239 0.3092 0.213 Uiso 1 1 calc R . .
C255 C -0.0366(11) 0.7956(7) 0.3343(5) 0.146(12) Uiso 1 1 d D . .
H25J H 0.0065 0.7974 0.3474 0.219 Uiso 1 1 calc R . .
H25K H -0.0238 0.8131 0.3171 0.219 Uiso 1 1 calc R . .
H25L H -0.0415 0.7683 0.33 0.219 Uiso 1 1 calc R . .
C261 C -0.1825(17) 0.7948(7) 0.4436(5) 0.100(10) Uiso 1 1 d D . .
C262 C -0.1846(13) 0.8298(7) 0.4624(5) 0.151(13) Uiso 1 1 d D . .
C263 C -0.1006(14) 0.8476(10) 0.4627(8) 0.29(2) Uiso 1 1 d D . .
H26A H -0.0636 0.8273 0.4706 0.428 Uiso 1 1 calc R . .
H26B H -0.1018 0.8695 0.4742 0.428 Uiso 1 1 calc R . .
H26C H -0.082 0.8574 0.4436 0.428 Uiso 1 1 calc R . .
C264 C -0.2419(16) 0.8618(7) 0.4513(7) 0.223(18) Uiso 1 1 d D . .
H26D H -0.2968 0.8508 0.4516 0.335 Uiso 1 1 calc R . .
H26E H -0.2248 0.8721 0.4322 0.335 Uiso 1 1 calc R . .
H26F H -0.241 0.8833 0.4631 0.335 Uiso 1 1 calc R . .
C265 C -0.213(2) 0.8117(11) 0.4915(5) 0.38(3) Uiso 1 1 d D . .
H26G H -0.173 0.7927 0.4989 0.571 Uiso 1 1 calc R . .
H26H H -0.265 0.7982 0.4905 0.571 Uiso 1 1 calc R . .
H26I H -0.2188 0.8326 0.5037 0.571 Uiso 1 1 calc R . .
C271 C -0.4195(15) 0.7746(7) 0.3904(6) 0.109(11) Uiso 1 1 d D . .
C272 C -0.4830(12) 0.8092(6) 0.3911(4) 0.135(12) Uiso 1 1 d D . .
C273 C -0.4397(13) 0.8454(6) 0.3983(5) 0.141(12) Uiso 1 1 d D . .
H27A H -0.3971 0.8534 0.384 0.212 Uiso 1 1 calc R . .
H27B H -0.4154 0.8396 0.4165 0.212 Uiso 1 1 calc R . .
H27C H -0.4782 0.867 0.3991 0.212 Uiso 1 1 calc R . .
C274 C -0.5517(13) 0.7954(7) 0.4114(5) 0.164(13) Uiso 1 1 d D . .
H27D H -0.579 0.7726 0.4051 0.245 Uiso 1 1 calc R . .
H27E H -0.5903 0.8169 0.4125 0.245 Uiso 1 1 calc R . .
H27F H -0.5304 0.7878 0.4299 0.245 Uiso 1 1 calc R . .
C275 C -0.5151(15) 0.8182(8) 0.3619(4) 0.180(14) Uiso 1 1 d D . .
H27G H -0.5432 0.7949 0.3568 0.269 Uiso 1 1 calc R . .
H27H H -0.4699 0.8254 0.3485 0.269 Uiso 1 1 calc R . .
H27I H -0.5528 0.8403 0.3617 0.269 Uiso 1 1 calc R . .
C281 C -0.3803(18) 0.6888(9) 0.4411(5) 0.148(14) Uiso 1 1 d D . .
C282 C -0.4249(13) 0.6735(7) 0.4705(5) 0.178(15) Uiso 1 1 d D . .
C283 C -0.3637(13) 0.6609(7) 0.4916(5) 0.151(12) Uiso 1 1 d D . .
H28A H -0.3291 0.6835 0.4942 0.227 Uiso 1 1 calc R . .
H28B H -0.3305 0.64 0.4849 0.227 Uiso 1 1 calc R . .
H28C H -0.3913 0.651 0.5093 0.227 Uiso 1 1 calc R . .
C284 C -0.4664(16) 0.7097(8) 0.4803(7) 0.235(19) Uiso 1 1 d D . .
H28D H -0.5072 0.7192 0.467 0.352 Uiso 1 1 calc R . .
H28E H -0.4261 0.7306 0.4814 0.352 Uiso 1 1 calc R . .
H28F H -0.4926 0.7025 0.4988 0.352 Uiso 1 1 calc R . .
C285 C -0.4820(17) 0.6412(8) 0.4648(7) 0.27(2) Uiso 1 1 d D . .
H28G H -0.5206 0.6517 0.4511 0.399 Uiso 1 1 calc R . .
H28H H -0.5114 0.6308 0.4822 0.399 Uiso 1 1 calc R . .
H28I H -0.4513 0.6199 0.4575 0.399 Uiso 1 1 calc R . .
C291 C -0.5441(11) 0.6518(9) 0.3670(6) 0.145(14) Uiso 1 1 d D . .
C292 C -0.6374(11) 0.6487(6) 0.3637(4) 0.098(9) Uiso 1 1 d D . .
C293 C -0.6775(13) 0.6751(7) 0.3829(5) 0.149(12) Uiso 1 1 d D . .
H29A H -0.6583 0.7023 0.3778 0.223 Uiso 1 1 calc R . .
H29B H -0.6641 0.6663 0.4022 0.223 Uiso 1 1 calc R . .
H29C H -0.7362 0.6738 0.3812 0.223 Uiso 1 1 calc R . .
C294 C -0.6584(17) 0.6625(9) 0.3339(5) 0.235(19) Uiso 1 1 d D . .
H29D H -0.6411 0.6901 0.3291 0.353 Uiso 1 1 calc R . .
H29E H -0.7169 0.6602 0.3321 0.353 Uiso 1 1 calc R . .
H29F H -0.6308 0.646 0.3213 0.353 Uiso 1 1 calc R . .
C295 C -0.6672(14) 0.6067(6) 0.3700(6) 0.161(13) Uiso 1 1 d D . .
H29G H -0.6566 0.597 0.3894 0.241 Uiso 1 1 calc R . .
H29H H -0.6389 0.5902 0.3575 0.241 Uiso 1 1 calc R . .
H29I H -0.7254 0.6055 0.3672 0.241 Uiso 1 1 calc R . .
C301 C -0.3756(13) 0.6900(8) 0.3196(5) 0.077(9) Uiso 1 1 d D . .
C302 C -0.3808(14) 0.7179(7) 0.2908(5) 0.207(17) Uiso 1 1 d D . .
C303 C -0.4661(14) 0.7130(8) 0.2805(6) 0.194(16) Uiso 1 1 d D . .
H30A H -0.5057 0.7221 0.2939 0.291 Uiso 1 1 calc R . .
H30B H -0.4765 0.6851 0.2787 0.291 Uiso 1 1 calc R . .
H30C H -0.4708 0.7286 0.2623 0.291 Uiso 1 1 calc R . .
C304 C -0.3209(18) 0.7045(11) 0.2694(6) 0.32(3) Uiso 1 1 d D . .
H30D H -0.3339 0.6773 0.2664 0.481 Uiso 1 1 calc R . .
H30E H -0.2662 0.7057 0.2763 0.481 Uiso 1 1 calc R . .
H30F H -0.324 0.7217 0.2518 0.481 Uiso 1 1 calc R . .
C305 C -0.363(2) 0.7608(7) 0.2947(8) 0.29(2) Uiso 1 1 d D . .
H30G H -0.4025 0.7696 0.3081 0.437 Uiso 1 1 calc R . .
H30H H -0.3663 0.7773 0.2767 0.437 Uiso 1 1 calc R . .
H30I H -0.3085 0.763 0.3016 0.437 Uiso 1 1 calc R . .
C311 C -0.3766(17) 0.5285(9) 0.3817(5) 0.114(11) Uiso 1 1 d D . .
C312 C -0.4253(14) 0.5010(7) 0.4055(5) 0.197(16) Uiso 1 1 d D . .
C313 C -0.442(2) 0.5254(11) 0.4296(7) 0.36(3) Uiso 1 1 d D . .
H31A H -0.4801 0.5465 0.4237 0.541 Uiso 1 1 calc R . .
H31B H -0.3918 0.537 0.4349 0.541 Uiso 1 1 calc R . .
H31C H -0.4664 0.5084 0.4455 0.541 Uiso 1 1 calc R . .
C314 C -0.5032(16) 0.4881(10) 0.3933(7) 0.27(2) Uiso 1 1 d D . .
H31D H -0.5369 0.5112 0.3886 0.411 Uiso 1 1 calc R . .
H31E H -0.5324 0.4692 0.4071 0.411 Uiso 1 1 calc R . .
H31F H -0.4903 0.4756 0.3765 0.411 Uiso 1 1 calc R . .
C315 C -0.372(2) 0.4668(9) 0.4157(8) 0.33(3) Uiso 1 1 d D . .
H31G H -0.3243 0.4769 0.4239 0.5 Uiso 1 1 calc R . .
H31H H -0.356 0.4525 0.4 0.5 Uiso 1 1 calc R . .
H31I H -0.4027 0.4489 0.4298 0.5 Uiso 1 1 calc R . .
C321 C -0.4043(18) 0.5485(10) 0.3057(6) 0.181(17) Uiso 1 1 d D . .
C322 C -0.4611(13) 0.5349(7) 0.2828(5) 0.169(14) Uiso 1 1 d D . .
C323 C -0.4490(17) 0.5632(9) 0.2563(5) 0.221(17) Uiso 1 1 d D . .
H32A H -0.4639 0.5899 0.26 0.331 Uiso 1 1 calc R . .
H32B H -0.4831 0.5548 0.2419 0.331 Uiso 1 1 calc R . .
H32C H -0.3922 0.5632 0.2498 0.331 Uiso 1 1 calc R . .
C324 C -0.5467(13) 0.5383(8) 0.2942(6) 0.179(14) Uiso 1 1 d D . .
H32D H -0.557 0.5657 0.2973 0.269 Uiso 1 1 calc R . .
H32E H -0.5542 0.5211 0.3118 0.269 Uiso 1 1 calc R . .
H32F H -0.5845 0.5302 0.2807 0.269 Uiso 1 1 calc R . .
C325 C -0.4448(18) 0.4928(7) 0.2773(7) 0.25(2) Uiso 1 1 d D . .
H32G H -0.3887 0.4908 0.2704 0.379 Uiso 1 1 calc R . .
H32H H -0.4814 0.4854 0.2633 0.379 Uiso 1 1 calc R . .
H32I H -0.4538 0.4751 0.2946 0.379 Uiso 1 1 calc R . .
C331 C -0.1594(17) 0.4730(6) 0.3257(5) 0.112(11) Uiso 1 1 d D . .
C332 C -0.1657(11) 0.4287(6) 0.3191(4) 0.102(10) Uiso 1 1 d D . .
C333 C -0.1788(13) 0.4041(6) 0.3471(4) 0.127(11) Uiso 1 1 d D . .
H33D H -0.1325 0.4075 0.3587 0.191 Uiso 1 1 calc R . .
H33E H -0.1843 0.3762 0.3444 0.191 Uiso 1 1 calc R . .
H33F H -0.2281 0.4126 0.3565 0.191 Uiso 1 1 calc R . .
C334 C -0.2369(11) 0.4222(7) 0.3016(4) 0.117(10) Uiso 1 1 d D . .
H33G H -0.2288 0.4375 0.2832 0.175 Uiso 1 1 calc R . .
H33H H -0.2863 0.4307 0.3108 0.175 Uiso 1 1 calc R . .
H33I H -0.2417 0.3941 0.2993 0.175 Uiso 1 1 calc R . .
C335 C -0.0867(11) 0.4188(7) 0.3039(5) 0.147(12) Uiso 1 1 d D . .
H33J H -0.0412 0.4223 0.3157 0.22 Uiso 1 1 calc R . .
H33K H -0.0796 0.4364 0.2864 0.22 Uiso 1 1 calc R . .
H33L H -0.0891 0.3913 0.2998 0.22 Uiso 1 1 calc R . .
C341 C -0.1244(15) 0.5716(7) 0.2966(4) 0.094(10) Uiso 1 1 d D . .
C342 C -0.0976(10) 0.5840(5) 0.2648(4) 0.073(8) Uiso 1 1 d D . .
C343 C -0.0211(11) 0.6083(6) 0.2630(5) 0.120(11) Uiso 1 1 d D . .
H34D H 0.0219 0.5926 0.272 0.181 Uiso 1 1 calc R . .
H34E H -0.0301 0.6319 0.2724 0.181 Uiso 1 1 calc R . .
H34F H -0.0052 0.6162 0.2434 0.181 Uiso 1 1 calc R . .
C344 C -0.0812(12) 0.5450(5) 0.2532(5) 0.109(10) Uiso 1 1 d D . .
H34G H -0.1313 0.5294 0.254 0.164 Uiso 1 1 calc R . .
H34H H -0.0407 0.5303 0.2643 0.164 Uiso 1 1 calc R . .
H34I H -0.0609 0.5503 0.2337 0.164 Uiso 1 1 calc R . .
C345 C -0.1667(12) 0.6056(7) 0.2505(5) 0.156(13) Uiso 1 1 d D . .
H34J H -0.2145 0.5882 0.252 0.235 Uiso 1 1 calc R . .
H34K H -0.1515 0.6133 0.2308 0.235 Uiso 1 1 calc R . .
H34L H -0.1789 0.6292 0.2596 0.235 Uiso 1 1 calc R . .
C351 C -0.0269(14) 0.5063(7) 0.4080(5) 0.107(10) Uiso 1 1 d D . .
C352 C -0.0602(12) 0.4732(7) 0.4312(5) 0.140(12) Uiso 1 1 d D . .
C353 C -0.0333(18) 0.4832(10) 0.4591(5) 0.26(2) Uiso 1 1 d D . .
H35D H 0.0259 0.4832 0.4593 0.386 Uiso 1 1 calc R . .
H35E H -0.0553 0.4634 0.474 0.386 Uiso 1 1 calc R . .
H35F H -0.053 0.5094 0.4623 0.386 Uiso 1 1 calc R . .
C354 C -0.1521(12) 0.4700(9) 0.4318(6) 0.203(16) Uiso 1 1 d D . .
H35G H -0.1696 0.4641 0.4136 0.304 Uiso 1 1 calc R . .
H35H H -0.1754 0.4951 0.436 0.304 Uiso 1 1 calc R . .
H35I H -0.1705 0.4488 0.4462 0.304 Uiso 1 1 calc R . .
C355 C -0.025(2) 0.4343(8) 0.4240(8) 0.33(3) Uiso 1 1 d D . .
H35J H -0.0448 0.4287 0.4059 0.498 Uiso 1 1 calc R . .
H35K H -0.0426 0.413 0.4384 0.498 Uiso 1 1 calc R . .
H35L H 0.0338 0.4363 0.4229 0.498 Uiso 1 1 calc R . .
C361 C 0.1120(13) 0.5222(7) 0.3495(5) 0.088(10) Uiso 1 1 d D . .
C362 C 0.1834(11) 0.5074(6) 0.3308(4) 0.112(10) Uiso 1 1 d D . .
C363 C 0.2571(12) 0.4999(7) 0.3486(5) 0.139(12) Uiso 1 1 d D . .
H36A H 0.2715 0.5241 0.3565 0.208 Uiso 1 1 calc R . .
H36B H 0.3026 0.492 0.3369 0.208 Uiso 1 1 calc R . .
H36C H 0.2445 0.4787 0.3637 0.208 Uiso 1 1 calc R . .
C364 C 0.2045(16) 0.5417(7) 0.3080(5) 0.230(18) Uiso 1 1 d D . .
H36D H 0.2216 0.5648 0.3167 0.345 Uiso 1 1 calc R . .
H36E H 0.1568 0.5484 0.2971 0.345 Uiso 1 1 calc R . .
H36F H 0.2484 0.5339 0.2957 0.345 Uiso 1 1 calc R . .
C365 C 0.1599(14) 0.4705(6) 0.3185(5) 0.162(13) Uiso 1 1 d D . .
H36G H 0.1135 0.476 0.3067 0.243 Uiso 1 1 calc R . .
H36H H 0.1454 0.4496 0.3335 0.243 Uiso 1 1 calc R . .
H36I H 0.2055 0.462 0.3072 0.243 Uiso 1 1 calc R . .
C371 C -0.1056(13) 0.6934(7) 0.3112(5) 0.112(10) Uiso 1 1 d . . .
H37A H -0.0575 0.7058 0.3013 0.167 Uiso 1 1 calc R . .
H37B H -0.1484 0.7129 0.3117 0.167 Uiso 1 1 calc R . .
H37C H -0.1242 0.6715 0.3015 0.167 Uiso 1 1 calc R . .
C372 C -0.0847(16) 0.6777(8) 0.3410(6) 0.136(12) Uiso 1 1 d . . .
H37D H -0.0405 0.6585 0.34 0.164 Uiso 1 1 calc R . .
H37E H -0.064 0.6999 0.3502 0.164 Uiso 1 1 calc R . .
C373 C -0.1500(14) 0.6589(8) 0.3580(6) 0.106(10) Uiso 1 1 d . . .
H37F H -0.175 0.6396 0.347 0.127 Uiso 1 1 calc R . .
H37G H -0.1908 0.6794 0.3603 0.127 Uiso 1 1 calc R . .
C374 C -0.1938(15) 0.6181(8) 0.4046(6) 0.115(10) Uiso 1 1 d . . .
H37H H -0.2173 0.5975 0.3943 0.138 Uiso 1 1 calc R . .
H37I H -0.2374 0.6373 0.407 0.138 Uiso 1 1 calc R . .
C375 C -0.1802(17) 0.5991(9) 0.4319(7) 0.157(13) Uiso 1 1 d . . .
H37J H -0.158 0.62 0.4421 0.189 Uiso 1 1 calc R . .
H37K H -0.1352 0.5807 0.4294 0.189 Uiso 1 1 calc R . .
C376 C -0.2422(16) 0.5754(8) 0.4530(6) 0.160(13) Uiso 1 1 d . . .
H37L H -0.2152 0.5661 0.4702 0.24 Uiso 1 1 calc R . .
H37M H -0.2631 0.5527 0.4446 0.24 Uiso 1 1 calc R . .
H37N H -0.287 0.5926 0.4573 0.24 Uiso 1 1 calc R . .
Cu1 Cu 0.1379(2) 0.75202(11) 0.24196(8) 0.1053(14) Uani 1 1 d . . .
Cr41 Cr 0.2712(2) 0.35123(11) 0.07322(9) 0.0815(13) Uani 0.5 1 d P . .
Cr42 Cr 0.27952(19) 0.44115(11) 0.09826(8) 0.0747(13) Uani 0.5 1 d P . .
Ni41 Ni 0.2712(2) 0.35123(11) 0.07322(9) 0.0815(13) Uani 0.5 1 d P . .
Ni42 Ni 0.27952(19) 0.44115(11) 0.09826(8) 0.0747(13) Uani 0.5 1 d P . .
Cr43 Cr 0.1432(2) 0.50072(12) 0.12664(10) 0.0850(16) Uani 1 1 d . . .
Cr44 Cr -0.0550(2) 0.49015(13) 0.14854(10) 0.0869(16) Uani 1 1 d . . .
Cr45 Cr -0.1974(2) 0.42155(13) 0.13981(10) 0.0879(16) Uani 1 1 d . . .
Cr46 Cr -0.1941(2) 0.32442(13) 0.13186(10) 0.0845(15) Uani 1 1 d . . .
Cr47 Cr -0.0636(2) 0.26767(12) 0.09932(9) 0.0796(15) Uani 1 1 d . . .
Cr48 Cr 0.1380(2) 0.27471(12) 0.08277(10) 0.0799(15) Uani 1 1 d . . .
Cr61 Cr 0.4505(2) 0.15568(11) 0.41762(8) 0.0828(13) Uani 0.5 1 d P . .
Cr62 Cr 0.4354(2) 0.07356(10) 0.38302(8) 0.0746(13) Uani 0.5 1 d P . .
Ni61 Ni 0.4505(2) 0.15568(11) 0.41762(8) 0.0828(13) Uani 0.5 1 d P . .
Ni62 Ni 0.4354(2) 0.07356(10) 0.38302(8) 0.0746(13) Uani 0.5 1 d P . .
Cr63 Cr 0.5710(2) 0.02259(13) 0.34705(10) 0.0884(16) Uani 1 1 d . . .
Cr64 Cr 0.7585(2) 0.04228(14) 0.31831(10) 0.0945(16) Uani 1 1 d . . .
Cr65 Cr 0.9084(2) 0.10064(14) 0.33664(10) 0.0962(17) Uani 1 1 d . . .
Cr66 Cr 0.9182(2) 0.18378(13) 0.36878(11) 0.0932(16) Uani 1 1 d . . .
Cr67 Cr 0.7826(2) 0.24551(13) 0.39511(10) 0.0881(15) Uani 1 1 d . . .
Cr68 Cr 0.5827(2) 0.23307(12) 0.41478(10) 0.0866(15) Uani 1 1 d . . .
F41 F 0.2172(6) 0.4008(3) 0.0827(2) 0.063(4) Uiso 1 1 d . . .
F42 F 0.1789(6) 0.4491(4) 0.1205(3) 0.074(4) Uiso 1 1 d . . .
F43 F 0.0321(6) 0.4810(3) 0.1237(3) 0.071(4) Uiso 1 1 d . . .
F44 F -0.0893(6) 0.4362(3) 0.1475(2) 0.059(4) Uiso 1 1 d . . .
F45 F -0.1573(6) 0.3777(4) 0.1217(3) 0.070(4) Uiso 1 1 d . . .
F46 F -0.0866(6) 0.3088(3) 0.1242(2) 0.069(4) Uiso 1 1 d . . .
F47 F 0.0324(6) 0.2979(3) 0.0856(3) 0.075(4) Uiso 1 1 d . . .
F48 F 0.1784(6) 0.3223(3) 0.0942(2) 0.068(4) Uiso 1 1 d . . .
F61 F 0.4996(6) 0.1103(3) 0.4023(2) 0.068(4) Uiso 1 1 d . . .
F62 F 0.5322(6) 0.0715(4) 0.3577(3) 0.080(4) Uiso 1 1 d . . .
F63 F 0.6774(6) 0.0433(3) 0.3484(2) 0.064(4) Uiso 1 1 d . . .
F64 F 0.7991(7) 0.0912(4) 0.3287(3) 0.086(4) Uiso 1 1 d . . .
F65 F 0.8693(7) 0.1342(4) 0.3639(3) 0.083(4) Uiso 1 1 d . . .
F66 F 0.8137(7) 0.2063(4) 0.3709(3) 0.084(4) Uiso 1 1 d . . .
F67 F 0.6905(6) 0.2113(3) 0.4096(3) 0.077(4) Uiso 1 1 d . . .
F68 F 0.5406(6) 0.1887(3) 0.3996(3) 0.074(4) Uiso 1 1 d . . .
O301 O -0.3828(10) 0.7067(6) 0.3399(5) 0.130(7) Uiso 1 1 d . . .
O302 O -0.3840(10) 0.6529(7) 0.3199(4) 0.135(7) Uiso 1 1 d . . .
O311 O -0.4091(10) 0.5616(6) 0.3788(4) 0.120(7) Uiso 1 1 d . . .
O312 O -0.3239(11) 0.5195(5) 0.3681(4) 0.110(7) Uiso 1 1 d . . .
O321 O -0.4378(11) 0.5751(6) 0.3217(5) 0.150(8) Uiso 1 1 d . . .
O322 O -0.3472(13) 0.5353(6) 0.3138(4) 0.136(8) Uiso 1 1 d . . .
O331 O -0.2254(10) 0.4881(5) 0.3310(4) 0.103(6) Uiso 1 1 d . . .
O332 O -0.0980(9) 0.4873(5) 0.3321(3) 0.092(6) Uiso 1 1 d . . .
O341 O -0.1936(10) 0.5626(5) 0.3031(4) 0.091(6) Uiso 1 1 d . . .
O342 O -0.0698(9) 0.5667(5) 0.3122(4) 0.102(6) Uiso 1 1 d . . .
O351 O -0.0530(8) 0.4998(4) 0.3841(4) 0.081(5) Uiso 1 1 d . . .
O352 O 0.0155(8) 0.5320(4) 0.4155(3) 0.062(5) Uiso 1 1 d . . .
O361 O 0.0492(10) 0.5210(5) 0.3382(4) 0.103(6) Uiso 1 1 d . . .
O362 O 0.1348(8) 0.5365(5) 0.3681(4) 0.079(5) Uiso 1 1 d . . .
O411 O 0.3234(8) 0.3453(4) 0.1108(4) 0.074(5) Uiso 1 1 d . . .
O412 O 0.3059(8) 0.3992(5) 0.1303(3) 0.075(5) Uiso 1 1 d . . .
O421 O 0.3609(9) 0.3805(5) 0.0520(3) 0.092(6) Uiso 1 1 d . . .
O422 O 0.3776(8) 0.4345(5) 0.0745(4) 0.084(5) Uiso 1 1 d . . .
O431 O 0.2440(9) 0.4847(5) 0.0687(3) 0.082(5) Uiso 1 1 d . . .
O432 O 0.1481(9) 0.5182(4) 0.0859(4) 0.086(5) Uiso 1 1 d . . .
O441 O 0.3410(8) 0.4816(5) 0.1168(3) 0.069(5) Uiso 1 1 d . . .
O442 O 0.2548(9) 0.5204(4) 0.1309(3) 0.084(5) Uiso 1 1 d . . .
O451 O 0.1377(8) 0.4850(4) 0.1678(4) 0.083(5) Uiso 1 1 d . . .
O452 O 0.0103(9) 0.4731(4) 0.1818(3) 0.084(5) Uiso 1 1 d . . .
O461 O 0.1030(10) 0.5533(5) 0.1313(4) 0.099(6) Uiso 1 1 d . . .
O462 O -0.0202(9) 0.5447(5) 0.1500(3) 0.087(6) Uiso 1 1 d . . .
O471 O -0.1165(9) 0.5092(5) 0.1166(4) 0.102(6) Uiso 1 1 d . . .
O472 O -0.1927(8) 0.4555(5) 0.1041(3) 0.081(5) Uiso 1 1 d . . .
O481 O -0.1455(9) 0.5003(5) 0.1741(3) 0.090(6) Uiso 1 1 d . . .
O482 O -0.2502(9) 0.4641(5) 0.1589(4) 0.102(6) Uiso 1 1 d . . .
O491 O -0.3081(8) 0.4090(5) 0.1316(3) 0.076(5) Uiso 1 1 d . . .
O492 O -0.3016(9) 0.3402(5) 0.1401(3) 0.090(6) Uiso 1 1 d . . .
O501 O -0.2047(8) 0.3887(5) 0.1759(3) 0.073(5) Uiso 1 1 d . . .
O502 O -0.1693(8) 0.3283(5) 0.1716(4) 0.088(6) Uiso 1 1 d . . .
O511 O -0.2337(8) 0.2706(5) 0.1402(3) 0.081(5) Uiso 1 1 d . . .
O512 O -0.1548(10) 0.2365(5) 0.1115(4) 0.106(6) Uiso 1 1 d . . .
O521 O -0.2247(8) 0.3238(4) 0.0914(4) 0.083(5) Uiso 1 1 d . . .
O522 O -0.1242(9) 0.2970(5) 0.0697(3) 0.078(5) Uiso 1 1 d . . .
O531 O -0.0043(10) 0.2377(5) 0.1295(3) 0.093(6) Uiso 1 1 d . . .
O532 O 0.1303(8) 0.2519(4) 0.1220(3) 0.063(5) Uiso 1 1 d . . .
O541 O -0.0388(9) 0.2278(5) 0.0740(4) 0.098(6) Uiso 1 1 d . . .
O542 O 0.0958(9) 0.2261(4) 0.0728(3) 0.077(5) Uiso 1 1 d . . .
O551 O 0.1463(7) 0.2956(5) 0.0433(3) 0.066(5) Uiso 1 1 d . . .
O552 O 0.2111(9) 0.3530(5) 0.0384(3) 0.085(5) Uiso 1 1 d . . .
O561 O 0.2455(9) 0.2524(4) 0.0810(3) 0.071(5) Uiso 1 1 d . . .
O562 O 0.3259(7) 0.3012(5) 0.0658(3) 0.069(5) Uiso 1 1 d . . .
O611 O 0.3962(8) 0.1716(5) 0.3801(4) 0.090(6) Uiso 1 1 d . . .
O612 O 0.3963(7) 0.1196(5) 0.3570(3) 0.069(5) Uiso 1 1 d . . .
O621 O 0.3629(8) 0.1224(5) 0.4368(3) 0.085(5) Uiso 1 1 d . . .
O622 O 0.3441(8) 0.0754(4) 0.4090(4) 0.077(5) Uiso 1 1 d . . .
O631 O 0.4743(8) 0.0278(4) 0.4076(3) 0.068(5) Uiso 1 1 d . . .
O632 O 0.5736(9) -0.0001(4) 0.3875(4) 0.087(5) Uiso 1 1 d . . .
O641 O 0.3705(8) 0.0381(5) 0.3641(3) 0.085(5) Uiso 1 1 d . . .
O642 O 0.4659(10) 0.0027(4) 0.3458(3) 0.089(6) Uiso 1 1 d . . .
O651 O 0.6150(8) -0.0267(4) 0.3353(3) 0.082(5) Uiso 1 1 d . . .
O652 O 0.7228(9) -0.0059(5) 0.3071(3) 0.087(6) Uiso 1 1 d . . .
O661 O 0.5662(9) 0.0434(5) 0.3067(4) 0.095(6) Uiso 1 1 d . . .
O662 O 0.6870(9) 0.0699(4) 0.2926(3) 0.082(5) Uiso 1 1 d . . .
O671 O 0.8299(9) 0.0122(5) 0.3443(4) 0.094(6) Uiso 1 1 d . . .
O672 O 0.9090(9) 0.0540(6) 0.3643(4) 0.101(6) Uiso 1 1 d . . .
O681 O 0.8424(9) 0.0436(4) 0.2886(3) 0.086(6) Uiso 1 1 d . . .
O682 O 0.9485(9) 0.0679(5) 0.3080(4) 0.113(6) Uiso 1 1 d . . .
O691 O 1.0200(9) 0.1094(5) 0.3444(4) 0.102(6) Uiso 1 1 d . . .
O692 O 1.0319(11) 0.1613(6) 0.3681(4) 0.133(8) Uiso 1 1 d . . .
O701 O 0.9072(8) 0.1477(5) 0.3078(3) 0.089(6) Uiso 1 1 d . . .
O702 O 0.9245(9) 0.1998(5) 0.3277(4) 0.099(6) Uiso 1 1 d . . .
O711 O 0.9752(9) 0.2342(6) 0.3754(4) 0.113(7) Uiso 1 1 d . . .
O712 O 0.8785(10) 0.2767(5) 0.3817(3) 0.094(6) Uiso 1 1 d . . .
O721 O 0.9111(9) 0.1702(5) 0.4093(4) 0.092(6) Uiso 1 1 d . . .
O722 O 0.8499(9) 0.2195(5) 0.4263(3) 0.096(6) Uiso 1 1 d . . .
O731 O 0.7232(9) 0.2728(4) 0.3656(3) 0.071(5) Uiso 1 1 d . . .
O732 O 0.5914(8) 0.2648(4) 0.3764(3) 0.081(5) Uiso 1 1 d . . .
O741 O 0.7574(9) 0.2864(5) 0.4185(3) 0.086(5) Uiso 1 1 d . . .
O742 O 0.6262(9) 0.2766(5) 0.4309(3) 0.087(6) Uiso 1 1 d . . .
O751 O 0.4732(10) 0.2542(5) 0.4193(3) 0.089(6) Uiso 1 1 d . . .
O752 O 0.3950(8) 0.2016(5) 0.4319(3) 0.076(5) Uiso 1 1 d . . .
O761 O 0.5770(9) 0.2079(5) 0.4531(4) 0.098(6) Uiso 1 1 d . . .
O762 O 0.5159(9) 0.1495(5) 0.4523(3) 0.090(6) Uiso 1 1 d . . .
O941 O 0.2172(15) 0.6233(7) 0.2238(5) 0.190(10) Uiso 1 1 d . . .
C411 C 0.3146(13) 0.3635(9) 0.1311(6) 0.069(8) Uiso 1 1 d . . .
C412 C 0.3195(12) 0.3384(9) 0.1602(6) 0.074(8) Uiso 1 1 d . . .
C413 C 0.3189(14) 0.3572(9) 0.1835(7) 0.117(11) Uiso 1 1 d . . .
H413 H 0.3143 0.3852 0.1806 0.141 Uiso 1 1 calc R . .
C414 C 0.3244(14) 0.3405(10) 0.2112(7) 0.120(11) Uiso 1 1 d . . .
H414 H 0.328 0.3542 0.2271 0.144 Uiso 1 1 calc R . .
C415 C 0.3262(14) 0.2786(9) 0.1867(7) 0.119(11) Uiso 1 1 d . . .
H415 H 0.3303 0.2506 0.1888 0.143 Uiso 1 1 calc R . .
C416 C 0.3229(13) 0.3000(10) 0.1601(7) 0.112(10) Uiso 1 1 d . . .
H416 H 0.3232 0.2877 0.1435 0.134 Uiso 1 1 calc R . .
C421 C 0.3900(11) 0.4123(8) 0.0556(5) 0.087(9) Uiso 1 1 d D . .
C422 C 0.4583(11) 0.4286(5) 0.0335(4) 0.099(9) Uiso 1 1 d D . .
C423 C 0.4226(14) 0.4341(7) 0.0053(4) 0.160(13) Uiso 1 1 d D . .
H42C H 0.3812 0.4545 0.0049 0.239 Uiso 1 1 calc R . .
H42D H 0.3981 0.4092 0.0014 0.239 Uiso 1 1 calc R . .
H42E H 0.4653 0.4422 -0.0089 0.239 Uiso 1 1 calc R . .
C424 C 0.4934(13) 0.4668(6) 0.0424(5) 0.136(12) Uiso 1 1 d D . .
H42F H 0.517 0.4611 0.0607 0.204 Uiso 1 1 calc R . .
H42G H 0.4503 0.4861 0.0435 0.204 Uiso 1 1 calc R . .
H42H H 0.5353 0.4776 0.0286 0.204 Uiso 1 1 calc R . .
C425 C 0.5231(12) 0.3968(6) 0.0345(5) 0.154(13) Uiso 1 1 d D . .
H42I H 0.5464 0.3937 0.053 0.231 Uiso 1 1 calc R . .
H42J H 0.5657 0.4045 0.0203 0.231 Uiso 1 1 calc R . .
H42K H 0.4986 0.3716 0.031 0.231 Uiso 1 1 calc R . .
C431 C 0.1929(17) 0.5078(8) 0.0656(6) 0.128(12) Uiso 1 1 d D D .
C432 C 0.1931(12) 0.5398(6) 0.0394(5) 0.087(9) Uiso 1 1 d D . .
C433 C 0.259(2) 0.5696(10) 0.0428(9) 0.094(19) Uiso 0.5 1 d PD D 1
H43D H 0.2454 0.5836 0.0589 0.141 Uiso 0.5 1 calc PR D 1
H43E H 0.2643 0.5887 0.026 0.141 Uiso 0.5 1 calc PR D 1
H43F H 0.3104 0.556 0.0457 0.141 Uiso 0.5 1 calc PR D 1
C434 C 0.1131(16) 0.5613(11) 0.0393(8) 0.064(15) Uiso 0.5 1 d PD D 1
H43G H 0.106 0.5738 0.0565 0.096 Uiso 0.5 1 calc PR D 1
H43H H 0.0687 0.5425 0.0381 0.096 Uiso 0.5 1 calc PR D 1
H43I H 0.113 0.5817 0.0232 0.096 Uiso 0.5 1 calc PR D 1
C435 C 0.205(3) 0.5203(12) 0.0131(6) 0.18(3) Uiso 0.5 1 d PD D 1
H43J H 0.1619 0.5003 0.0124 0.271 Uiso 0.5 1 calc PR D 1
H43K H 0.2574 0.5076 0.0129 0.271 Uiso 0.5 1 calc PR D 1
H43L H 0.2017 0.5402 -0.0032 0.271 Uiso 0.5 1 calc PR D 1
C436 C 0.2798(18) 0.5362(13) 0.0238(9) 0.074(16) Uiso 0.5 1 d PD D 2
H43M H 0.2898 0.5085 0.0214 0.111 Uiso 0.5 1 calc PR D 2
H43N H 0.322 0.5459 0.0351 0.111 Uiso 0.5 1 calc PR D 2
H43O H 0.2806 0.5521 0.0055 0.111 Uiso 0.5 1 calc PR D 2
C437 C 0.183(4) 0.5795(16) 0.0455(13) 0.21(4) Uiso 0.5 1 d PD D 2
H43P H 0.1296 0.5819 0.0548 0.313 Uiso 0.5 1 calc PR D 2
H43Q H 0.1861 0.5975 0.0281 0.313 Uiso 0.5 1 calc PR D 2
H43R H 0.225 0.5864 0.0578 0.313 Uiso 0.5 1 calc PR D 2
C438 C 0.134(2) 0.5243(13) 0.0207(10) 0.088(18) Uiso 0.5 1 d PD D 2
H43S H 0.15 0.4978 0.0168 0.132 Uiso 0.5 1 calc PR D 2
H43T H 0.1337 0.5418 0.0031 0.132 Uiso 0.5 1 calc PR D 2
H43U H 0.0801 0.5231 0.0297 0.132 Uiso 0.5 1 calc PR D 2
C441 C 0.3267(14) 0.5071(7) 0.1294(5) 0.079(9) Uiso 1 1 d D E .
C442 C 0.3994(15) 0.5344(8) 0.1357(6) 0.185(16) Uiso 1 1 d D . .
C443 C 0.4766(16) 0.5170(13) 0.1242(10) 0.11(2) Uiso 0.5 1 d PD E 1
H44D H 0.4736 0.517 0.104 0.167 Uiso 0.5 1 calc PR E 1
H44E H 0.4826 0.4899 0.133 0.167 Uiso 0.5 1 calc PR E 1
H44F H 0.5232 0.533 0.1282 0.167 Uiso 0.5 1 calc PR E 1
C444 C 0.392(2) 0.5748(8) 0.1193(10) 0.13(2) Uiso 0.5 1 d PD E 1
H44G H 0.3945 0.5722 0.0993 0.189 Uiso 0.5 1 calc PR E 1
H44H H 0.4362 0.592 0.1237 0.189 Uiso 0.5 1 calc PR E 1
H44I H 0.3401 0.5863 0.1243 0.189 Uiso 0.5 1 calc PR E 1
C445 C 0.403(3) 0.5357(16) 0.1667(6) 0.21(4) Uiso 0.5 1 d PD E 1
H44J H 0.411 0.509 0.176 0.322 Uiso 0.5 1 calc PR E 1
H44K H 0.3523 0.5462 0.1738 0.322 Uiso 0.5 1 calc PR E 1
H44L H 0.4481 0.5528 0.1705 0.322 Uiso 0.5 1 calc PR E 1
C446 C 0.473(4) 0.540(2) 0.1247(14) 0.28(6) Uiso 0.5 1 d PD E 2
H44M H 0.4936 0.5149 0.1197 0.421 Uiso 0.5 1 calc PR E 2
H44N H 0.5075 0.55 0.1383 0.421 Uiso 0.5 1 calc PR E 2
H44O H 0.4715 0.5591 0.108 0.421 Uiso 0.5 1 calc PR E 2
C447 C 0.355(2) 0.5628(11) 0.1505(10) 0.077(16) Uiso 0.5 1 d PD E 2
H44P H 0.3161 0.5486 0.1642 0.116 Uiso 0.5 1 calc PR E 2
H44Q H 0.325 0.5805 0.1371 0.116 Uiso 0.5 1 calc PR E 2
H44R H 0.3923 0.5782 0.1602 0.116 Uiso 0.5 1 calc PR E 2
C448 C 0.416(3) 0.4999(13) 0.1690(10) 0.12(2) Uiso 0.5 1 d PD E 2
H44S H 0.3677 0.499 0.1813 0.179 Uiso 0.5 1 calc PR E 2
H44T H 0.4622 0.5096 0.1786 0.179 Uiso 0.5 1 calc PR E 2
H44U H 0.4276 0.4733 0.1642 0.179 Uiso 0.5 1 calc PR E 2
C451 C 0.0846(16) 0.4748(7) 0.1847(4) 0.095(10) Uiso 1 1 d D . .
C452 C 0.1131(11) 0.4683(6) 0.2157(4) 0.121(11) Uiso 1 1 d D . .
C453 C 0.1356(13) 0.5077(6) 0.2246(5) 0.133(11) Uiso 1 1 d D . .
H45D H 0.1783 0.5202 0.2119 0.199 Uiso 1 1 calc R . .
H45E H 0.1549 0.5039 0.2436 0.199 Uiso 1 1 calc R . .
H45F H 0.088 0.5247 0.2241 0.199 Uiso 1 1 calc R . .
C454 C 0.1865(12) 0.4420(7) 0.2152(6) 0.178(14) Uiso 1 1 d D . .
H45G H 0.2289 0.4553 0.2027 0.267 Uiso 1 1 calc R . .
H45H H 0.1714 0.417 0.2085 0.267 Uiso 1 1 calc R . .
H45I H 0.2066 0.4368 0.2341 0.267 Uiso 1 1 calc R . .
C455 C 0.0476(11) 0.4471(6) 0.2347(4) 0.124(11) Uiso 1 1 d D . .
H45J H 0.0352 0.4216 0.2283 0.186 Uiso 1 1 calc R . .
H45K H -0.0012 0.4632 0.2343 0.186 Uiso 1 1 calc R . .
H45L H 0.0663 0.4428 0.2538 0.186 Uiso 1 1 calc R . .
C461 C 0.0433(16) 0.5641(6) 0.1432(5) 0.090(9) Uiso 1 1 d D . .
C462 C 0.0297(13) 0.6094(6) 0.1458(5) 0.147(12) Uiso 1 1 d D . .
C463 C 0.1126(14) 0.6295(9) 0.1448(7) 0.27(2) Uiso 1 1 d D . .
H46A H 0.1418 0.6194 0.1614 0.405 Uiso 1 1 calc R . .
H46B H 0.1059 0.6581 0.1445 0.405 Uiso 1 1 calc R . .
H46C H 0.1434 0.624 0.128 0.405 Uiso 1 1 calc R . .
C464 C -0.0164(15) 0.6260(7) 0.1208(5) 0.177(14) Uiso 1 1 d D . .
H46D H 0.0151 0.6227 0.1037 0.265 Uiso 1 1 calc R . .
H46E H -0.0259 0.6542 0.1217 0.265 Uiso 1 1 calc R . .
H46F H -0.0684 0.6121 0.1208 0.265 Uiso 1 1 calc R . .
C465 C -0.0173(18) 0.6140(9) 0.1726(5) 0.27(2) Uiso 1 1 d D . .
H46G H 0.0139 0.6034 0.1885 0.405 Uiso 1 1 calc R . .
H46H H -0.0689 0.5996 0.173 0.405 Uiso 1 1 calc R . .
H46I H -0.0275 0.6421 0.1737 0.405 Uiso 1 1 calc R . .
C471 C -0.1650(14) 0.4915(7) 0.1012(4) 0.096(10) Uiso 1 1 d D . .
C472 C -0.1927(11) 0.5180(6) 0.0739(4) 0.106(10) Uiso 1 1 d D . .
C473 C -0.1161(12) 0.5312(7) 0.0568(5) 0.164(13) Uiso 1 1 d D . .
H47A H -0.0822 0.5469 0.0677 0.245 Uiso 1 1 calc R . .
H47B H -0.1304 0.5472 0.0396 0.245 Uiso 1 1 calc R . .
H47C H -0.0863 0.5079 0.0522 0.245 Uiso 1 1 calc R . .
C474 C -0.2358(14) 0.5533(6) 0.0832(5) 0.167(13) Uiso 1 1 d D . .
H47D H -0.1986 0.5685 0.0932 0.25 Uiso 1 1 calc R . .
H47E H -0.2823 0.5443 0.0956 0.25 Uiso 1 1 calc R . .
H47F H -0.2545 0.57 0.0669 0.25 Uiso 1 1 calc R . .
C475 C -0.2449(13) 0.4933(7) 0.0577(5) 0.148(12) Uiso 1 1 d D . .
H47G H -0.2136 0.4712 0.0519 0.222 Uiso 1 1 calc R . .
H47H H -0.2637 0.5096 0.0412 0.222 Uiso 1 1 calc R . .
H47I H -0.2917 0.4831 0.0695 0.222 Uiso 1 1 calc R . .
C481 C -0.2214(14) 0.4891(7) 0.1713(4) 0.084(9) Uiso 1 1 d D . .
C482 C -0.2777(11) 0.5078(6) 0.1934(4) 0.103(10) Uiso 1 1 d D . .
C483 C -0.2634(14) 0.5518(6) 0.1884(6) 0.153(13) Uiso 1 1 d D . .
H48A H -0.2067 0.5578 0.1915 0.229 Uiso 1 1 calc R . .
H48B H -0.2982 0.5648 0.2014 0.229 Uiso 1 1 calc R . .
H48C H -0.2761 0.5615 0.1692 0.229 Uiso 1 1 calc R . .
C484 C -0.3644(12) 0.4961(9) 0.1894(7) 0.25(2) Uiso 1 1 d D . .
H48D H -0.3708 0.4674 0.1935 0.375 Uiso 1 1 calc R . .
H48E H -0.3783 0.5043 0.1701 0.375 Uiso 1 1 calc R . .
H48F H -0.4003 0.509 0.2021 0.375 Uiso 1 1 calc R . .
C485 C -0.2552(16) 0.4906(8) 0.2225(4) 0.200(16) Uiso 1 1 d D . .
H48G H -0.2658 0.462 0.2248 0.3 Uiso 1 1 calc R . .
H48H H -0.2876 0.5029 0.2364 0.3 Uiso 1 1 calc R . .
H48I H -0.1977 0.4956 0.2249 0.3 Uiso 1 1 calc R . .
C491 C -0.3316(10) 0.3736(8) 0.1334(5) 0.085(9) Uiso 1 1 d D . .
C492 C -0.4275(12) 0.3697(6) 0.1364(5) 0.186(15) Uiso 1 1 d D . .
C493 C -0.4609(14) 0.4085(6) 0.1257(6) 0.187(15) Uiso 1 1 d D . .
H49A H -0.4405 0.4289 0.1365 0.28 Uiso 1 1 calc R . .
H49B H -0.52 0.4073 0.1276 0.28 Uiso 1 1 calc R . .
H49C H -0.4441 0.415 0.106 0.28 Uiso 1 1 calc R . .
C494 C -0.4475(16) 0.3612(9) 0.1676(5) 0.222(18) Uiso 1 1 d D . .
H49D H -0.4259 0.3354 0.1747 0.333 Uiso 1 1 calc R . .
H49E H -0.5062 0.3609 0.171 0.333 Uiso 1 1 calc R . .
H49F H -0.4231 0.3817 0.1773 0.333 Uiso 1 1 calc R . .
C495 C -0.4585(12) 0.3367(6) 0.1214(5) 0.110(10) Uiso 1 1 d D . .
H49G H -0.434 0.3118 0.1288 0.166 Uiso 1 1 calc R . .
H49H H -0.4443 0.3423 0.1014 0.166 Uiso 1 1 calc R . .
H49I H -0.5174 0.3345 0.1241 0.166 Uiso 1 1 calc R . .
C501 C -0.1868(14) 0.3558(10) 0.1850(5) 0.100(10) Uiso 1 1 d D . .
C502 C -0.1761(14) 0.3466(7) 0.2176(5) 0.148(13) Uiso 1 1 d D . .
C503 C -0.1034(16) 0.3705(11) 0.2250(7) 0.31(3) Uiso 1 1 d D . .
H50A H -0.1125 0.3986 0.2196 0.464 Uiso 1 1 calc R . .
H50B H -0.0548 0.3623 0.2151 0.464 Uiso 1 1 calc R . .
H50C H -0.0962 0.3658 0.2452 0.464 Uiso 1 1 calc R . .
C504 C -0.2490(15) 0.3613(9) 0.2329(6) 0.224(18) Uiso 1 1 d D . .
H50D H -0.2538 0.3898 0.2278 0.336 Uiso 1 1 calc R . .
H50E H -0.2428 0.3557 0.253 0.336 Uiso 1 1 calc R . .
H50F H -0.2977 0.3479 0.2277 0.336 Uiso 1 1 calc R . .
C505 C -0.162(3) 0.3031(8) 0.2251(10) 0.61(6) Uiso 1 1 d D . .
H50G H -0.1139 0.2952 0.2149 0.91 Uiso 1 1 calc R . .
H50H H -0.2092 0.2881 0.2201 0.91 Uiso 1 1 calc R . .
H50I H -0.1549 0.2976 0.2452 0.91 Uiso 1 1 calc R . .
C511 C -0.2137(14) 0.2388(7) 0.1312(6) 0.115(11) Uiso 1 1 d D . .
C512 C -0.2722(12) 0.2014(6) 0.1389(5) 0.147(12) Uiso 1 1 d D . .
C513 C -0.2595(17) 0.1829(9) 0.1685(5) 0.232(18) Uiso 1 1 d D . .
H51A H -0.2035 0.1742 0.17 0.348 Uiso 1 1 calc R . .
H51B H -0.2962 0.1602 0.173 0.348 Uiso 1 1 calc R . .
H51C H -0.2704 0.2025 0.1814 0.348 Uiso 1 1 calc R . .
C514 C -0.2523(19) 0.1696(9) 0.1205(7) 0.28(2) Uiso 1 1 d D . .
H51D H -0.2595 0.1798 0.101 0.414 Uiso 1 1 calc R . .
H51E H -0.2882 0.1468 0.1258 0.414 Uiso 1 1 calc R . .
H51F H -0.196 0.1616 0.1229 0.414 Uiso 1 1 calc R . .
C515 C -0.3577(13) 0.2163(8) 0.1355(7) 0.219(17) Uiso 1 1 d D . .
H51G H -0.3646 0.2271 0.1161 0.329 Uiso 1 1 calc R . .
H51H H -0.3677 0.237 0.1477 0.329 Uiso 1 1 calc R . .
H51I H -0.3962 0.1944 0.1407 0.329 Uiso 1 1 calc R . .
C521 C -0.1825(14) 0.3152(7) 0.0697(4) 0.085(9) Uiso 1 1 d D . .
C522 C -0.2349(10) 0.3265(5) 0.0433(4) 0.086(9) Uiso 1 1 d D . .
C523 C -0.2480(13) 0.3711(5) 0.0412(5) 0.135(11) Uiso 1 1 d D . .
H52A H -0.2772 0.3775 0.0581 0.202 Uiso 1 1 calc R . .
H52B H -0.2796 0.3795 0.0249 0.202 Uiso 1 1 calc R . .
H52C H -0.1955 0.3848 0.0394 0.202 Uiso 1 1 calc R . .
C524 C -0.3172(11) 0.3062(7) 0.0477(5) 0.148(12) Uiso 1 1 d D . .
H52D H -0.3448 0.3143 0.0644 0.221 Uiso 1 1 calc R . .
H52E H -0.3103 0.2775 0.0501 0.221 Uiso 1 1 calc R . .
H52F H -0.3497 0.3136 0.0314 0.221 Uiso 1 1 calc R . .
C525 C -0.1892(15) 0.3162(8) 0.0171(5) 0.205(16) Uiso 1 1 d D . .
H52G H -0.1374 0.3306 0.0149 0.307 Uiso 1 1 calc R . .
H52H H -0.2214 0.3236 0.0008 0.307 Uiso 1 1 calc R . .
H52I H -0.1794 0.2877 0.0188 0.307 Uiso 1 1 calc R . .
C531 C 0.0696(14) 0.2353(6) 0.1352(4) 0.067(8) Uiso 1 1 d D . .
C532 C 0.0819(14) 0.2115(7) 0.1649(5) 0.154(13) Uiso 1 1 d D . .
C533 C 0.031(2) 0.2289(13) 0.1872(7) 0.55(5) Uiso 1 1 d D . .
H53D H -0.0262 0.2268 0.1832 0.828 Uiso 1 1 calc R . .
H53E H 0.046 0.2568 0.1873 0.828 Uiso 1 1 calc R . .
H53F H 0.0408 0.2145 0.2055 0.828 Uiso 1 1 calc R . .
C534 C 0.1687(15) 0.2144(9) 0.1726(7) 0.228(18) Uiso 1 1 d D . .
H53G H 0.2032 0.202 0.1592 0.343 Uiso 1 1 calc R . .
H53H H 0.175 0.2007 0.1914 0.343 Uiso 1 1 calc R . .
H53I H 0.1843 0.2422 0.1722 0.343 Uiso 1 1 calc R . .
C535 C 0.0502(18) 0.1695(7) 0.1642(7) 0.25(2) Uiso 1 1 d D . .
H53J H -0.0069 0.1703 0.1596 0.378 Uiso 1 1 calc R . .
H53K H 0.056 0.1543 0.1825 0.378 Uiso 1 1 calc R . .
H53L H 0.0812 0.157 0.15 0.378 Uiso 1 1 calc R . .
C541 C 0.0302(18) 0.2128(7) 0.0670(5) 0.119(11) Uiso 1 1 d D . .
C542 C 0.0142(14) 0.1751(7) 0.0518(5) 0.171(14) Uiso 1 1 d D . .
C543 C 0.0958(15) 0.1567(8) 0.0476(7) 0.241(19) Uiso 1 1 d D . .
H54D H 0.1177 0.1477 0.0658 0.362 Uiso 1 1 calc R . .
H54E H 0.1328 0.1762 0.0373 0.362 Uiso 1 1 calc R . .
H54F H 0.0899 0.1341 0.037 0.362 Uiso 1 1 calc R . .
C544 C -0.0423(17) 0.1461(8) 0.0691(7) 0.25(2) Uiso 1 1 d D . .
H54G H -0.0171 0.1365 0.0866 0.379 Uiso 1 1 calc R . .
H54H H -0.0534 0.1238 0.0587 0.379 Uiso 1 1 calc R . .
H54I H -0.0931 0.1592 0.0732 0.379 Uiso 1 1 calc R . .
C545 C -0.022(2) 0.1869(11) 0.0241(6) 0.35(3) Uiso 1 1 d D . .
H54J H -0.0751 0.1988 0.027 0.532 Uiso 1 1 calc R . .
H54K H -0.0288 0.1635 0.0143 0.532 Uiso 1 1 calc R . .
H54L H 0.0134 0.2061 0.0128 0.532 Uiso 1 1 calc R . .
C551 C 0.1707(13) 0.3261(8) 0.0303(4) 0.075(8) Uiso 1 1 d D . .
C552 C 0.1570(12) 0.3290(6) -0.0019(4) 0.113(10) Uiso 1 1 d D . .
C553 C 0.1926(18) 0.3677(8) -0.0162(7) 0.28(2) Uiso 1 1 d D . .
H55D H 0.1661 0.3898 -0.0084 0.417 Uiso 1 1 calc R . .
H55E H 0.1839 0.3696 -0.0362 0.417 Uiso 1 1 calc R . .
H55F H 0.2506 0.3687 -0.0131 0.417 Uiso 1 1 calc R . .
C554 C 0.0665(12) 0.3282(9) -0.0064(6) 0.214(17) Uiso 1 1 d D . .
H55G H 0.0414 0.3511 0.0008 0.322 Uiso 1 1 calc R . .
H55H H 0.0426 0.3039 0.0035 0.322 Uiso 1 1 calc R . .
H55I H 0.0572 0.3291 -0.0263 0.322 Uiso 1 1 calc R . .
C555 C 0.197(2) 0.2946(9) -0.0140(7) 0.34(3) Uiso 1 1 d D . .
H55J H 0.1723 0.2698 -0.0051 0.505 Uiso 1 1 calc R . .
H55K H 0.2548 0.2948 -0.0105 0.505 Uiso 1 1 calc R . .
H55L H 0.1893 0.2969 -0.0341 0.505 Uiso 1 1 calc R . .
C561 C 0.3089(12) 0.2672(6) 0.0740(4) 0.058(8) Uiso 1 1 d D . .
C562 C 0.3811(11) 0.2378(5) 0.0746(4) 0.117(10) Uiso 1 1 d D . .
C563 C 0.3516(12) 0.1985(5) 0.0679(5) 0.108(10) Uiso 1 1 d D . .
H56A H 0.3102 0.1879 0.0819 0.162 Uiso 1 1 calc R . .
H56B H 0.3969 0.1802 0.0679 0.162 Uiso 1 1 calc R . .
H56C H 0.3284 0.2015 0.0494 0.162 Uiso 1 1 calc R . .
C564 C 0.4133(15) 0.2347(8) 0.1040(4) 0.197(16) Uiso 1 1 d D . .
H56D H 0.3709 0.224 0.1176 0.296 Uiso 1 1 calc R . .
H56E H 0.4299 0.261 0.1082 0.296 Uiso 1 1 calc R . .
H56F H 0.4599 0.2172 0.1051 0.296 Uiso 1 1 calc R . .
C565 C 0.4492(13) 0.2523(7) 0.0542(5) 0.181(15) Uiso 1 1 d D . .
H56G H 0.4683 0.2782 0.0583 0.271 Uiso 1 1 calc R . .
H56H H 0.4299 0.2545 0.0352 0.271 Uiso 1 1 calc R . .
H56I H 0.4937 0.2335 0.0559 0.271 Uiso 1 1 calc R . .
C571 C -0.014(2) 0.4314(11) 0.0359(8) 0.225(18) Uiso 1 1 d . . .
H57A H 0.0257 0.432 0.0202 0.337 Uiso 1 1 calc R . .
H57B H -0.0323 0.4582 0.0376 0.337 Uiso 1 1 calc R . .
H57C H -0.0601 0.4147 0.0326 0.337 Uiso 1 1 calc R . .
C572 C 0.028(2) 0.4137(13) 0.0644(11) 0.25(2) Uiso 1 1 d . . .
H57D H 0.0601 0.3919 0.0579 0.303 Uiso 1 1 calc R . .
H57E H 0.0681 0.4346 0.0665 0.303 Uiso 1 1 calc R . .
C573 C 0.0132(17) 0.4014(9) 0.0875(8) 0.129(12) Uiso 1 1 d . . .
H57F H -0.0246 0.3791 0.0863 0.154 Uiso 1 1 calc R . .
H57G H -0.02 0.4223 0.0948 0.154 Uiso 1 1 calc R . .
C574 C 0.0443(14) 0.3711(8) 0.1336(6) 0.096(10) Uiso 1 1 d . . .
H57H H 0.0065 0.3886 0.1425 0.115 Uiso 1 1 calc R . .
H57I H 0.0122 0.3473 0.1309 0.115 Uiso 1 1 calc R . .
C575 C 0.0921(17) 0.3592(9) 0.1526(7) 0.139(12) Uiso 1 1 d . . .
H57J H 0.1282 0.3825 0.1526 0.167 Uiso 1 1 calc R . .
H57K H 0.125 0.3399 0.1435 0.167 Uiso 1 1 calc R . .
C576 C 0.0920(15) 0.3411(8) 0.1841(7) 0.151(13) Uiso 1 1 d . . .
H57L H 0.1478 0.3375 0.1898 0.227 Uiso 1 1 calc R . .
H57M H 0.0635 0.3156 0.1864 0.227 Uiso 1 1 calc R . .
H57N H 0.0645 0.3591 0.1957 0.227 Uiso 1 1 calc R . .
C611 C 0.3943(14) 0.1547(10) 0.3574(7) 0.088(9) Uiso 1 1 d . . .
C612 C 0.3771(14) 0.1809(10) 0.3326(7) 0.088(9) Uiso 1 1 d . . .
C613 C 0.3765(19) 0.2188(14) 0.3323(9) 0.191(17) Uiso 1 1 d . . .
H613 H 0.3881 0.2295 0.349 0.229 Uiso 1 1 calc R . .
C614 C 0.3585(17) 0.2470(11) 0.3071(9) 0.152(13) Uiso 1 1 d . . .
H614 H 0.3494 0.2745 0.3072 0.182 Uiso 1 1 calc R . .
C615 C 0.3558(16) 0.1913(11) 0.2833(7) 0.139(13) Uiso 1 1 d . . .
H615 H 0.3442 0.1806 0.2666 0.167 Uiso 1 1 calc R . .
C616 C 0.3733(17) 0.1668(10) 0.3089(9) 0.151(14) Uiso 1 1 d . . .
H616 H 0.3822 0.1395 0.3082 0.182 Uiso 1 1 calc R . .
C621 C 0.3304(11) 0.0905(7) 0.4310(4) 0.069(8) Uiso 1 1 d D . .
C622 C 0.2731(11) 0.0700(5) 0.4559(4) 0.105(10) Uiso 1 1 d D . .
C623 C 0.3229(14) 0.0651(7) 0.4818(4) 0.168(14) Uiso 1 1 d D . .
H62A H 0.3419 0.0911 0.4859 0.251 Uiso 1 1 calc R . .
H62B H 0.3695 0.0485 0.4786 0.251 Uiso 1 1 calc R . .
H62C H 0.2896 0.0527 0.4977 0.251 Uiso 1 1 calc R . .
C624 C 0.2049(11) 0.0982(6) 0.4602(5) 0.110(10) Uiso 1 1 d D . .
H62D H 0.2271 0.1232 0.465 0.165 Uiso 1 1 calc R . .
H62E H 0.1682 0.0866 0.4755 0.165 Uiso 1 1 calc R . .
H62F H 0.1751 0.1031 0.4431 0.165 Uiso 1 1 calc R . .
C625 C 0.2421(14) 0.0307(6) 0.4491(5) 0.155(13) Uiso 1 1 d D . .
H62G H 0.2098 0.0347 0.4324 0.232 Uiso 1 1 calc R . .
H62H H 0.2086 0.018 0.4648 0.232 Uiso 1 1 calc R . .
H62I H 0.288 0.0137 0.4455 0.232 Uiso 1 1 calc R . .
C631 C 0.5268(15) 0.0051(7) 0.4080(5) 0.092(9) Uiso 1 1 d D . .
C632 C 0.5333(12) -0.0290(6) 0.4333(5) 0.125(11) Uiso 1 1 d D . .
C633 C 0.5236(15) -0.0115(8) 0.4608(5) 0.178(14) Uiso 1 1 d D . .
H63D H 0.4699 0 0.4623 0.267 Uiso 1 1 calc R . .
H63E H 0.565 0.009 0.4616 0.267 Uiso 1 1 calc R . .
H63F H 0.5296 -0.0324 0.4763 0.267 Uiso 1 1 calc R . .
C634 C 0.4636(13) -0.0576(7) 0.4310(6) 0.176(14) Uiso 1 1 d D . .
H63G H 0.4123 -0.0437 0.4324 0.264 Uiso 1 1 calc R . .
H63H H 0.4653 -0.0794 0.4461 0.264 Uiso 1 1 calc R . .
H63I H 0.4682 -0.0681 0.413 0.264 Uiso 1 1 calc R . .
C635 C 0.6170(12) -0.0465(7) 0.4319(6) 0.180(14) Uiso 1 1 d D . .
H63J H 0.6575 -0.0262 0.4341 0.27 Uiso 1 1 calc R . .
H63K H 0.6262 -0.0564 0.4138 0.27 Uiso 1 1 calc R . .
H63L H 0.6212 -0.0683 0.4468 0.27 Uiso 1 1 calc R . .
C641 C 0.3918(15) 0.0085(7) 0.3504(6) 0.122(12) Uiso 1 1 d D . .
C642 C 0.3265(12) -0.0200(6) 0.3397(5) 0.110(10) Uiso 1 1 d D . .
C643 C 0.2445(12) -0.0097(8) 0.3520(6) 0.184(15) Uiso 1 1 d D . .
H64D H 0.2452 -0.0136 0.3724 0.276 Uiso 1 1 calc R . .
H64E H 0.2028 -0.0269 0.3457 0.276 Uiso 1 1 calc R . .
H64F H 0.2324 0.0179 0.3457 0.276 Uiso 1 1 calc R . .
C644 C 0.3451(17) -0.0625(6) 0.3506(7) 0.25(2) Uiso 1 1 d D . .
H64G H 0.3424 -0.0657 0.371 0.369 Uiso 1 1 calc R . .
H64H H 0.3995 -0.0691 0.3439 0.369 Uiso 1 1 calc R . .
H64I H 0.3054 -0.0803 0.3438 0.369 Uiso 1 1 calc R . .
C645 C 0.3240(17) -0.0125(9) 0.3084(5) 0.234(19) Uiso 1 1 d D . .
H64J H 0.377 -0.0181 0.3 0.351 Uiso 1 1 calc R . .
H64K H 0.3105 0.0151 0.3028 0.351 Uiso 1 1 calc R . .
H64L H 0.283 -0.0298 0.3018 0.351 Uiso 1 1 calc R . .
C651 C 0.6748(15) -0.0307(6) 0.3168(5) 0.096(10) Uiso 1 1 d D . .
C652 C 0.6719(11) -0.0742(6) 0.3082(4) 0.088(9) Uiso 1 1 d D . .
C653 C 0.6003(12) -0.0768(7) 0.2897(5) 0.162(13) Uiso 1 1 d D . .
H65D H 0.6081 -0.058 0.2729 0.243 Uiso 1 1 calc R . .
H65E H 0.5507 -0.0706 0.2999 0.243 Uiso 1 1 calc R . .
H65F H 0.5961 -0.1037 0.2844 0.243 Uiso 1 1 calc R . .
C654 C 0.6646(17) -0.1043(8) 0.3336(5) 0.223(18) Uiso 1 1 d D . .
H65G H 0.712 -0.1023 0.3449 0.334 Uiso 1 1 calc R . .
H65H H 0.6614 -0.1308 0.3278 0.334 Uiso 1 1 calc R . .
H65I H 0.6156 -0.0994 0.3447 0.334 Uiso 1 1 calc R . .
C655 C 0.7501(12) -0.0819(7) 0.2922(5) 0.156(13) Uiso 1 1 d D . .
H65J H 0.7957 -0.0805 0.3044 0.234 Uiso 1 1 calc R . .
H65K H 0.7575 -0.062 0.2759 0.234 Uiso 1 1 calc R . .
H65L H 0.7475 -0.1082 0.286 0.234 Uiso 1 1 calc R . .
C661 C 0.6097(13) 0.0638(6) 0.2902(4) 0.066(8) Uiso 1 1 d D . .
C662 C 0.5702(10) 0.0844(5) 0.2629(4) 0.085(8) Uiso 1 1 d D . .
C663 C 0.5310(12) 0.0517(6) 0.2491(4) 0.107(10) Uiso 1 1 d D . .
H66A H 0.4903 0.0378 0.262 0.161 Uiso 1 1 calc R . .
H66B H 0.5723 0.0331 0.2441 0.161 Uiso 1 1 calc R . .
H66C H 0.5049 0.0632 0.2322 0.161 Uiso 1 1 calc R . .
C664 C 0.4994(11) 0.1092(6) 0.2715(5) 0.121(10) Uiso 1 1 d D . .
H66D H 0.46 0.0923 0.283 0.181 Uiso 1 1 calc R . .
H66E H 0.4737 0.1215 0.2547 0.181 Uiso 1 1 calc R . .
H66F H 0.5191 0.1299 0.2821 0.181 Uiso 1 1 calc R . .
C665 C 0.6337(11) 0.1075(6) 0.2444(4) 0.115(10) Uiso 1 1 d D . .
H66G H 0.6567 0.1281 0.2543 0.172 Uiso 1 1 calc R . .
H66H H 0.6091 0.1196 0.2274 0.172 Uiso 1 1 calc R . .
H66I H 0.6766 0.0897 0.2394 0.172 Uiso 1 1 calc R . .
C671 C 0.8770(14) 0.0235(7) 0.3624(5) 0.079(9) Uiso 1 1 d D . .
C672 C 0.9060(13) -0.0128(6) 0.3826(5) 0.144(12) Uiso 1 1 d D . .
C673 C 0.9437(17) 0.0044(9) 0.4069(5) 0.220(17) Uiso 1 1 d D . .
H67A H 0.9872 0.0229 0.3998 0.329 Uiso 1 1 calc R . .
H67B H 0.9658 -0.017 0.4196 0.329 Uiso 1 1 calc R . .
H67C H 0.9024 0.0182 0.417 0.329 Uiso 1 1 calc R . .
C674 C 0.968(2) -0.0338(10) 0.3654(7) 0.36(3) Uiso 1 1 d D . .
H67D H 1.0129 -0.0156 0.3592 0.545 Uiso 1 1 calc R . .
H67E H 0.9421 -0.0422 0.3491 0.545 Uiso 1 1 calc R . .
H67F H 0.9882 -0.0569 0.3769 0.545 Uiso 1 1 calc R . .
C675 C 0.8413(18) -0.0419(9) 0.3931(7) 0.30(2) Uiso 1 1 d D . .
H67G H 0.8167 -0.0522 0.3772 0.45 Uiso 1 1 calc R . .
H67H H 0.7999 -0.0289 0.4037 0.45 Uiso 1 1 calc R . .
H67I H 0.8645 -0.0636 0.4051 0.45 Uiso 1 1 calc R . .
C681 C 0.9136(17) 0.0516(8) 0.2882(5) 0.138(13) Uiso 1 1 d D . .
C682 C 0.9729(13) 0.0403(7) 0.2636(5) 0.189(16) Uiso 1 1 d D . .
C683 C 0.9532(15) -0.0003(7) 0.2563(6) 0.180(15) Uiso 1 1 d D . .
H68A H 0.8978 -0.001 0.25 0.27 Uiso 1 1 calc R . .
H68B H 0.9582 -0.0197 0.2728 0.27 Uiso 1 1 calc R . .
H68C H 0.9908 -0.0069 0.2414 0.27 Uiso 1 1 calc R . .
C684 C 1.0596(13) 0.0415(9) 0.2730(6) 0.216(17) Uiso 1 1 d D . .
H68D H 1.0723 0.068 0.2778 0.324 Uiso 1 1 calc R . .
H68E H 1.0967 0.0352 0.2579 0.324 Uiso 1 1 calc R . .
H68F H 1.0655 0.0221 0.2895 0.324 Uiso 1 1 calc R . .
C685 C 0.9622(17) 0.0701(8) 0.2382(5) 0.234(18) Uiso 1 1 d D . .
H68G H 0.9744 0.0967 0.2428 0.352 Uiso 1 1 calc R . .
H68H H 0.9063 0.069 0.2323 0.352 Uiso 1 1 calc R . .
H68I H 0.9991 0.064 0.2229 0.352 Uiso 1 1 calc R . .
C691 C 1.0571(12) 0.1370(9) 0.3574(6) 0.129(13) Uiso 1 1 d D . .
C692 C 1.1420(11) 0.1204(6) 0.3651(4) 0.083(9) Uiso 1 1 d D . .
C693 C 1.1891(11) 0.1145(6) 0.3388(4) 0.102(9) Uiso 1 1 d D . .
H69A H 1.1635 0.0935 0.3299 0.154 Uiso 1 1 calc R . .
H69B H 1.2445 0.1071 0.3433 0.154 Uiso 1 1 calc R . .
H69C H 1.19 0.1391 0.3261 0.154 Uiso 1 1 calc R . .
C694 C 1.1815(14) 0.1515(7) 0.3800(5) 0.165(13) Uiso 1 1 d D . .
H69D H 1.1514 0.1539 0.3976 0.247 Uiso 1 1 calc R . .
H69E H 1.1817 0.1769 0.3682 0.247 Uiso 1 1 calc R . .
H69F H 1.2373 0.144 0.3839 0.247 Uiso 1 1 calc R . .
C695 C 1.1379(17) 0.0811(7) 0.3835(6) 0.239(19) Uiso 1 1 d D . .
H69G H 1.1092 0.0844 0.4012 0.358 Uiso 1 1 calc R . .
H69H H 1.1928 0.072 0.3872 0.358 Uiso 1 1 calc R . .
H69I H 1.109 0.0617 0.374 0.358 Uiso 1 1 calc R . .
C701 C 0.9116(16) 0.1862(9) 0.3062(6) 0.136(13) Uiso 1 1 d D . .
C702 C 0.9024(15) 0.2127(8) 0.2773(6) 0.26(2) Uiso 1 1 d D . .
C703 C 0.9633(17) 0.2462(8) 0.2773(7) 0.216(17) Uiso 1 1 d D . .
H70A H 0.9522 0.2603 0.2936 0.325 Uiso 1 1 calc R . .
H70B H 0.9592 0.2645 0.2602 0.325 Uiso 1 1 calc R . .
H70C H 1.018 0.2354 0.2781 0.325 Uiso 1 1 calc R . .
C704 C 0.8179(16) 0.2293(12) 0.2764(10) 0.42(4) Uiso 1 1 d D . .
H70D H 0.809 0.2454 0.2918 0.629 Uiso 1 1 calc R . .
H70E H 0.7783 0.2076 0.2781 0.629 Uiso 1 1 calc R . .
H70F H 0.8117 0.2458 0.2586 0.629 Uiso 1 1 calc R . .
C705 C 0.915(3) 0.1892(12) 0.2530(7) 0.45(4) Uiso 1 1 d D . .
H70G H 0.9688 0.1772 0.2537 0.668 Uiso 1 1 calc R . .
H70H H 0.9114 0.2067 0.2355 0.668 Uiso 1 1 calc R . .
H70I H 0.8737 0.1684 0.2539 0.668 Uiso 1 1 calc R . .
C711 C 0.9494(14) 0.2667(7) 0.3753(5) 0.093(10) Uiso 1 1 d D . .
C712 C 1.0154(13) 0.3007(6) 0.3725(5) 0.160(13) Uiso 1 1 d D . .
C713 C 1.0985(13) 0.2830(8) 0.3700(7) 0.217(17) Uiso 1 1 d D . .
H71A H 1.1007 0.2673 0.3542 0.326 Uiso 1 1 calc R . .
H71B H 1.1093 0.2659 0.3872 0.326 Uiso 1 1 calc R . .
H71C H 1.1393 0.3042 0.3669 0.326 Uiso 1 1 calc R . .
C714 C 1.0023(18) 0.3254(9) 0.3446(6) 0.25(2) Uiso 1 1 d D . .
H71D H 1.0108 0.309 0.3294 0.379 Uiso 1 1 calc R . .
H71E H 1.0407 0.3477 0.3421 0.379 Uiso 1 1 calc R . .
H71F H 0.947 0.3354 0.3445 0.379 Uiso 1 1 calc R . .
C715 C 1.0063(19) 0.3259(9) 0.3960(6) 0.29(2) Uiso 1 1 d D . .
H71G H 0.9521 0.3371 0.3961 0.441 Uiso 1 1 calc R . .
H71H H 1.0467 0.3473 0.3933 0.441 Uiso 1 1 calc R . .
H71I H 1.0143 0.3097 0.4137 0.441 Uiso 1 1 calc R . .
C721 C 0.8888(15) 0.1877(9) 0.4290(5) 0.106(11) Uiso 1 1 d D . .
C722 C 0.9233(14) 0.1755(7) 0.4593(5) 0.167(14) Uiso 1 1 d D . .
C723 C 0.8547(17) 0.1691(10) 0.4811(6) 0.30(2) Uiso 1 1 d D . .
H72A H 0.8237 0.1934 0.4811 0.447 Uiso 1 1 calc R . .
H72B H 0.8768 0.1621 0.4995 0.447 Uiso 1 1 calc R . .
H72C H 0.8193 0.1477 0.4767 0.447 Uiso 1 1 calc R . .
C724 C 0.9686(17) 0.1370(7) 0.4602(7) 0.239(19) Uiso 1 1 d D . .
H72D H 1.0143 0.1399 0.4466 0.359 Uiso 1 1 calc R . .
H72E H 0.9321 0.116 0.4558 0.359 Uiso 1 1 calc R . .
H72F H 0.9886 0.13 0.479 0.359 Uiso 1 1 calc R . .
C725 C 0.9769(18) 0.2104(8) 0.4642(7) 0.28(2) Uiso 1 1 d D . .
H72G H 1.0211 0.2135 0.45 0.416 Uiso 1 1 calc R . .
H72H H 0.9994 0.2055 0.4827 0.416 Uiso 1 1 calc R . .
H72I H 0.9449 0.2345 0.463 0.416 Uiso 1 1 calc R . .
C731 C 0.6499(16) 0.2767(6) 0.3625(4) 0.093(10) Uiso 1 1 d D . .
C732 C 0.6258(11) 0.3077(6) 0.3374(4) 0.114(10) Uiso 1 1 d D . .
C733 C 0.5458(11) 0.2962(7) 0.3264(5) 0.125(11) Uiso 1 1 d D . .
H73D H 0.5041 0.2947 0.3415 0.188 Uiso 1 1 calc R . .
H73E H 0.5505 0.2704 0.3195 0.188 Uiso 1 1 calc R . .
H73F H 0.5308 0.316 0.3112 0.188 Uiso 1 1 calc R . .
C734 C 0.6191(12) 0.3479(5) 0.3486(5) 0.118(10) Uiso 1 1 d D . .
H73G H 0.5769 0.3464 0.3635 0.176 Uiso 1 1 calc R . .
H73H H 0.6053 0.3681 0.3334 0.176 Uiso 1 1 calc R . .
H73I H 0.671 0.3548 0.356 0.176 Uiso 1 1 calc R . .
C735 C 0.6900(11) 0.3096(6) 0.3138(4) 0.105(10) Uiso 1 1 d D . .
H73J H 0.7413 0.3188 0.3204 0.158 Uiso 1 1 calc R . .
H73K H 0.673 0.3279 0.298 0.158 Uiso 1 1 calc R . .
H73L H 0.6969 0.2832 0.3079 0.158 Uiso 1 1 calc R . .
C741 C 0.6931(13) 0.2928(5) 0.4310(4) 0.056(7) Uiso 1 1 d D . .
C742 C 0.6971(11) 0.3283(5) 0.4492(4) 0.111(10) Uiso 1 1 d D . .
C743 C 0.7147(14) 0.3099(7) 0.4781(4) 0.170(14) Uiso 1 1 d D . .
H74D H 0.6718 0.2907 0.4848 0.255 Uiso 1 1 calc R . .
H74E H 0.7169 0.3305 0.4906 0.255 Uiso 1 1 calc R . .
H74F H 0.7667 0.2965 0.4777 0.255 Uiso 1 1 calc R . .
C744 C 0.6153(11) 0.3480(7) 0.4491(5) 0.148(12) Uiso 1 1 d D . .
H74G H 0.6058 0.3608 0.4303 0.223 Uiso 1 1 calc R . .
H74H H 0.6143 0.3678 0.4622 0.223 Uiso 1 1 calc R . .
H74I H 0.5729 0.3281 0.4546 0.223 Uiso 1 1 calc R . .
C745 C 0.7619(12) 0.3582(7) 0.4374(5) 0.160(13) Uiso 1 1 d D . .
H74J H 0.7479 0.3697 0.4187 0.24 Uiso 1 1 calc R . .
H74K H 0.8141 0.345 0.4364 0.24 Uiso 1 1 calc R . .
H74L H 0.7655 0.3792 0.4496 0.24 Uiso 1 1 calc R . .
C751 C 0.4107(14) 0.2393(8) 0.4264(5) 0.108(11) Uiso 1 1 d D F .
C752 C 0.3334(12) 0.2663(6) 0.4279(4) 0.092(9) Uiso 1 1 d D . .
C753 C 0.2636(16) 0.2405(10) 0.4403(9) 0.081(18) Uiso 0.5 1 d PD F 1
H75D H 0.2764 0.2289 0.4592 0.121 Uiso 0.5 1 calc PR F 1
H75E H 0.2543 0.2194 0.4286 0.121 Uiso 0.5 1 calc PR F 1
H75F H 0.2149 0.2565 0.4413 0.121 Uiso 0.5 1 calc PR F 1
C754 C 0.348(2) 0.2977(11) 0.4470(9) 0.12(2) Uiso 0.5 1 d PD F 1
H75G H 0.3596 0.285 0.4657 0.182 Uiso 0.5 1 calc PR F 1
H75H H 0.2996 0.3139 0.4482 0.182 Uiso 0.5 1 calc PR F 1
H75I H 0.3939 0.3145 0.4396 0.182 Uiso 0.5 1 calc PR F 1
C755 C 0.317(2) 0.2861(11) 0.3990(5) 0.056(14) Uiso 0.5 1 d PD F 1
H75J H 0.3042 0.2659 0.3869 0.084 Uiso 0.5 1 calc PR F 1
H75K H 0.3645 0.3014 0.3913 0.084 Uiso 0.5 1 calc PR F 1
H75L H 0.2706 0.3038 0.4001 0.084 Uiso 0.5 1 calc PR F 1
C756 C 0.360(3) 0.3106(14) 0.4218(13) 0.15(3) Uiso 0.5 1 d PD F 2
H75M H 0.4116 0.3145 0.4301 0.221 Uiso 0.5 1 calc PR F 2
H75N H 0.3187 0.327 0.4299 0.221 Uiso 0.5 1 calc PR F 2
H75O H 0.3646 0.3181 0.4016 0.221 Uiso 0.5 1 calc PR F 2
C757 C 0.319(3) 0.2629(18) 0.4627(9) 0.16(3) Uiso 0.5 1 d PD F 2
H75P H 0.3666 0.2728 0.471 0.239 Uiso 0.5 1 calc PR F 2
H75Q H 0.3086 0.2352 0.4701 0.239 Uiso 0.5 1 calc PR F 2
H75R H 0.2717 0.2787 0.4672 0.239 Uiso 0.5 1 calc PR F 2
C758 C 0.266(3) 0.2543(17) 0.4169(13) 0.16(3) Uiso 0.5 1 d PD F 2
H75S H 0.2568 0.2261 0.4231 0.245 Uiso 0.5 1 calc PR F 2
H75T H 0.2722 0.2584 0.3965 0.245 Uiso 0.5 1 calc PR F 2
H75U H 0.2202 0.2694 0.4231 0.245 Uiso 0.5 1 calc PR F 2
C761 C 0.5557(14) 0.1762(8) 0.4626(4) 0.091(10) Uiso 1 1 d D . .
C762 C 0.5671(10) 0.1625(5) 0.4945(4) 0.095(9) Uiso 1 1 d D . .
C763 C 0.6170(12) 0.1933(6) 0.5063(5) 0.131(11) Uiso 1 1 d D . .
H76A H 0.6704 0.1956 0.4967 0.197 Uiso 1 1 calc R . .
H76B H 0.6232 0.1855 0.5263 0.197 Uiso 1 1 calc R . .
H76C H 0.5899 0.2188 0.5036 0.197 Uiso 1 1 calc R . .
C764 C 0.4855(11) 0.1606(7) 0.5096(5) 0.131(11) Uiso 1 1 d D . .
H76D H 0.4614 0.1869 0.5076 0.196 Uiso 1 1 calc R . .
H76E H 0.4917 0.1516 0.5294 0.196 Uiso 1 1 calc R . .
H76F H 0.4503 0.142 0.5015 0.196 Uiso 1 1 calc R . .
C765 C 0.6098(12) 0.1233(5) 0.4964(5) 0.126(11) Uiso 1 1 d D . .
H76G H 0.6627 0.1267 0.4865 0.188 Uiso 1 1 calc R . .
H76H H 0.5773 0.1042 0.4878 0.188 Uiso 1 1 calc R . .
H76I H 0.6171 0.1135 0.516 0.188 Uiso 1 1 calc R . .
C771 C 0.630(2) 0.1910(12) 0.3098(9) 0.24(2) Uiso 1 1 d . . .
H77A H 0.5839 0.1962 0.2977 0.361 Uiso 1 1 calc R . .
H77B H 0.6739 0.1797 0.2994 0.361 Uiso 1 1 calc R . .
H77C H 0.648 0.2158 0.3161 0.361 Uiso 1 1 calc R . .
C772 C 0.607(2) 0.1660(11) 0.3315(9) 0.201(17) Uiso 1 1 d . . .
H77D H 0.5866 0.142 0.3242 0.241 Uiso 1 1 calc R . .
H77E H 0.5602 0.1778 0.3407 0.241 Uiso 1 1 calc R . .
C773 C 0.6660(14) 0.1517(8) 0.3551(6) 0.102(10) Uiso 1 1 d . . .
H77F H 0.7145 0.1432 0.3449 0.122 Uiso 1 1 calc R . .
H77G H 0.6824 0.1763 0.3625 0.122 Uiso 1 1 calc R . .
C774 C 0.707(2) 0.1165(12) 0.4017(10) 0.188(19) Uiso 1 1 d . . .
H77H H 0.7629 0.1142 0.3939 0.226 Uiso 1 1 calc R . .
H77I H 0.7068 0.141 0.4109 0.226 Uiso 1 1 calc R . .
C775 C 0.700(3) 0.0942(14) 0.4173(11) 0.24(2) Uiso 1 1 d . . .
H77J H 0.6769 0.0727 0.4079 0.286 Uiso 1 1 calc R . .
H77K H 0.6551 0.1032 0.429 0.286 Uiso 1 1 calc R . .
C776 C 0.756(2) 0.0712(10) 0.4397(8) 0.219(18) Uiso 1 1 d . . .
H77L H 0.7256 0.0485 0.4495 0.329 Uiso 1 1 calc R . .
H77M H 0.7716 0.089 0.4531 0.329 Uiso 1 1 calc R . .
H77N H 0.804 0.0619 0.4302 0.329 Uiso 1 1 calc R . .
C941 C 0.286(2) 0.6182(12) 0.2386(8) 0.154(14) Uiso 1 1 d . . .
C942 C 0.3230(17) 0.6435(9) 0.2532(7) 0.156(13) Uiso 1 1 d . . .
H94D H 0.3125 0.6706 0.2452 0.234 Uiso 1 1 calc R . .
H94E H 0.3813 0.6389 0.2524 0.234 Uiso 1 1 calc R . .
H94F H 0.3026 0.6395 0.2726 0.234 Uiso 1 1 calc R . .
C943 C 0.318(2) 0.5803(13) 0.2272(9) 0.26(2) Uiso 1 1 d . . .
H94G H 0.2918 0.557 0.2376 0.389 Uiso 1 1 calc R . .
H94H H 0.3769 0.5788 0.2295 0.389 Uiso 1 1 calc R . .
H94I H 0.3071 0.5812 0.2074 0.389 Uiso 1 1 calc R . .
N61 N 0.3572(12) 0.2277(9) 0.2849(6) 0.111(8) Uiso 1 1 d . . .
N62 N 0.6589(15) 0.1241(8) 0.3787(7) 0.178(12) Uiso 1 1 d . . .
H62J H 0.6551 0.1002 0.3718 0.214 Uiso 1 1 calc R . .
H62K H 0.6085 0.1284 0.3864 0.214 Uiso 1 1 calc R . .
N181 N 0.2864(19) 0.7618(9) 0.2448(6) 0.141(11) Uiso 1 1 d . . .
N182 N -0.0051(17) 0.7849(8) 0.2558(5) 0.137(10) Uiso 1 1 d . . .
Cu2 Cu 0.3407(3) 0.26744(14) 0.24872(10) 0.156(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 F1 1.923(11) . ?
Cr1 O21 1.948(15) . ?
Cr1 F8 1.976(11) . ?
Cr1 O152 1.973(16) . ?
Cr1 O162 2.022(16) . ?
Cr1 O11 2.054(15) . ?
Cr2 O22 1.949(14) . ?
Cr2 O31 1.997(15) . ?
Cr2 F2 2.004(11) . ?
Cr2 F1 2.031(12) . ?
Cr2 O12 2.040(14) . ?
Cr2 O41 2.079(16) . ?
Cr3 F2 1.819(12) . ?
Cr3 O42 1.952(16) . ?
Cr3 O61 1.987(16) . ?
Cr3 F3 1.994(11) . ?
Cr3 O32 2.004(17) . ?
Cr3 O51 2.041(17) . ?
Cr4 O52 1.873(17) . ?
Cr4 F3 1.911(11) . ?
Cr4 O71 1.910(16) . ?
Cr4 O62 1.941(17) . ?
Cr4 F4 1.967(12) . ?
Cr4 O81 1.968(17) . ?
Cr5 F5 1.878(12) . ?
Cr5 O72 1.899(18) . ?
Cr5 F4 1.934(11) . ?
Cr5 O101 1.966(16) . ?
Cr5 O82 1.999(16) . ?
Cr5 O91 2.028(17) . ?
Cr6 F6 1.892(10) . ?
Cr6 O102 1.918(15) . ?
Cr6 O121 1.947(17) . ?
Cr6 O111 1.987(16) . ?
Cr6 F5 1.995(12) . ?
Cr6 O92 2.029(17) . ?
Cr7 F7 1.931(11) . ?
Cr7 O122 1.931(16) . ?
Cr7 O131 1.942(15) . ?
Cr7 F6 1.966(12) . ?
Cr7 O112 1.982(15) . ?
Cr7 O141 1.992(17) . ?
Cr8 O151 1.879(14) . ?
Cr8 F8 1.891(12) . ?
Cr8 F7 1.907(11) . ?
Cr8 O161 1.952(16) . ?
Cr8 O132 1.975(15) . ?
Cr8 O142 1.997(17) . ?
Cr21 O221 1.951(16) . ?
Cr21 F28 1.999(11) . ?
Cr21 O352 2.006(14) . ?
Cr21 F21 2.002(12) . ?
Cr21 O211 2.078(17) . ?
Cr21 O362 2.087(17) . ?
Cr22 O222 1.951(14) . ?
Cr22 F21 1.960(11) . ?
Cr22 O241 1.989(17) . ?
Cr22 F22 2.004(12) . ?
Cr22 O212 2.055(18) . ?
Cr22 O231 2.083(17) . ?
Cr23 F22 1.862(13) . ?
Cr23 O232 1.909(15) . ?
Cr23 F23 1.964(11) . ?
Cr23 O242 1.971(18) . ?
Cr23 O261 1.983(17) . ?
Cr23 O251 2.003(16) . ?
Cr24 F23 1.881(11) . ?
Cr24 F24 1.899(13) . ?
Cr24 O281 1.917(19) . ?
Cr24 O252 1.924(16) . ?
Cr24 O262 1.93(2) . ?
Cr24 O271 1.958(19) . ?
Cr25 O291 1.875(16) . ?
Cr25 F25 1.882(12) . ?
Cr25 F24 1.902(12) . ?
Cr25 O301 1.91(2) . ?
Cr25 O272 1.92(2) . ?
Cr25 O282 2.04(2) . ?
Cr26 F26 1.907(12) . ?
Cr26 F25 1.937(12) . ?
Cr26 O302 1.95(2) . ?
Cr26 O292 1.95(2) . ?
Cr26 O321 1.98(2) . ?
Cr26 O311 2.02(2) . ?
Cr27 O322 1.90(2) . ?
Cr27 F26 1.901(13) . ?
Cr27 O312 1.93(2) . ?
Cr27 O341 1.944(18) . ?
Cr27 F27 1.954(12) . ?
Cr27 O331 1.965(19) . ?
Cr28 F28 1.859(12) . ?
Cr28 O361 1.913(17) . ?
Cr28 O351 1.920(16) . ?
Cr28 F27 1.925(12) . ?
Cr28 O332 2.017(17) . ?
Cr28 O342 2.034(18) . ?
O11 C11 1.26(3) . ?
O12 C11 1.35(2) . ?
O21 C21 1.25(2) . ?
O22 C21 1.21(2) . ?
O31 C31 1.18(2) . ?
O32 C31 1.24(2) . ?
O41 C41 1.18(2) . ?
O42 C41 1.11(2) . ?
O51 C51 1.23(2) . ?
O52 C51 1.25(2) . ?
O61 C61 1.17(2) . ?
O62 C61 1.21(2) . ?
O71 C71 1.37(2) . ?
O72 C71 1.25(3) . ?
O81 C81 1.25(2) . ?
O82 C81 1.24(2) . ?
O91 C91 1.16(2) . ?
O92 C91 1.19(2) . ?
O101 C101 1.20(2) . ?
O102 C101 1.25(2) . ?
O111 C111 1.20(2) . ?
O112 C111 1.23(2) . ?
O121 C121 1.29(2) . ?
O122 C121 1.26(2) . ?
O131 C131 1.25(2) . ?
O132 C131 1.32(2) . ?
O141 C141 1.18(2) . ?
O142 C141 1.27(2) . ?
O151 C151 1.26(2) . ?
O152 C151 1.27(2) . ?
O161 C161 1.22(2) . ?
O162 C161 1.23(2) . ?
O181 N181 1.26(3) . ?
O182 N181 1.18(3) . ?
O183 N181 1.25(3) . ?
O183 Cu1 2.099(17) . ?
O184 N182 1.54(3) . ?
O184 Cu1 1.895(17) . ?
O185 N182 1.35(3) . ?
O186 N182 1.32(2) . ?
O211 C211 1.30(3) . ?
O212 C211 1.24(3) . ?
O221 C221 1.21(3) . ?
O222 C221 1.28(2) . ?
O231 C231 1.18(2) . ?
O232 C231 1.24(2) . ?
O241 C241 1.26(2) . ?
O242 C241 1.23(2) . ?
O251 C251 1.24(2) . ?
O252 C251 1.19(2) . ?
O261 C261 1.27(2) . ?
O262 C261 1.13(2) . ?
O271 C271 1.14(3) . ?
O272 C271 1.19(3) . ?
O281 C281 1.19(3) . ?
O282 C281 1.24(3) . ?
O291 C291 1.17(3) . ?
O292 C291 1.31(3) . ?
N11 C14 1.41(3) . ?
N11 C15 1.42(3) . ?
N11 Cu1 2.04(2) . ?
N12 C174 1.38(3) . ?
N12 C173 1.37(3) . ?
N12 H12W 0.92 . ?
N12 H12X 0.92 . ?
N582 O584 1.273(19) . ?
N582 O585 1.284(19) . ?
N582 O586 1.290(19) . ?
O586 O583 1.24(4) . ?
O586 Cu2 2.19(4) . ?
N581 O581 1.292(19) . ?
N581 O582 1.30(2) . ?
N581 O583 1.31(2) . ?
O581 Cu2 2.149(17) . ?
O583 Cu2 2.37(3) . ?
N583 O589 1.269(16) . ?
N583 O587 1.283(18) . ?
N583 O588 1.331(19) . ?
N583 Cu2 2.42(2) . ?
O587 Cu2 1.94(3) . ?
O589 O591 1.300(19) . ?
O589 O590 1.305(19) . ?
O589 Cu2 2.33(3) . ?
O591 Cu2 1.67(5) . ?
N21 C215 1.24(3) . ?
N21 C214 1.30(3) . ?
N21 Cu1 2.09(2) . ?
N22 C374 1.38(3) . ?
N22 C373 1.49(3) . ?
N22 H22A 0.92 . ?
N22 H22B 0.92 . ?
N41 C414 1.38(3) . ?
N41 C415 1.45(3) . ?
N41 Cu2 2.06(2) . ?
N42 C573 1.31(3) . ?
N42 C574 1.31(3) . ?
N42 H42A 0.92 . ?
N42 H42B 0.92 . ?
C11 C12 1.43(3) . ?
C12 C13 1.32(3) . ?
C12 C16 1.37(3) . ?
C13 C14 1.48(3) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C16 1.37(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.580(12) . ?
C22 C25 1.514(11) . ?
C22 C24 1.523(12) . ?
C22 C23 1.525(12) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C31 C32 1.579(12) . ?
C32 C35 1.512(12) . ?
C32 C34 1.514(12) . ?
C32 C33 1.514(12) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C41 C42 1.581(12) . ?
C42 C45 1.498(12) . ?
C42 C43 1.517(12) . ?
C42 C44 1.525(12) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C51 C52 1.574(12) . ?
C52 C55 1.514(12) . ?
C52 C53 1.516(12) . ?
C52 C54 1.528(12) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C61 C62 1.582(12) . ?
C62 C65 1.518(12) . ?
C62 C64 1.518(12) . ?
C62 C63 1.523(12) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C71 C72 1.592(13) . ?
C72 C75 1.496(12) . ?
C72 C74 1.514(12) . ?
C72 C73 1.515(12) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C81 C82 1.580(13) . ?
C82 C83 1.512(12) . ?
C82 C84 1.524(12) . ?
C82 C85 1.525(12) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C91 C92 1.585(12) . ?
C92 C95 1.495(12) . ?
C92 C94 1.514(12) . ?
C92 C93 1.522(12) . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 H94A 0.98 . ?
C94 H94B 0.98 . ?
C94 H94C 0.98 . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C101 C102 1.571(12) . ?
C102 C105 1.506(12) . ?
C102 C103 1.517(12) . ?
C102 C104 1.528(12) . ?
C103 H10A 0.98 . ?
C103 H10B 0.98 . ?
C103 H10C 0.98 . ?
C104 H10D 0.98 . ?
C104 H10E 0.98 . ?
C104 H10F 0.98 . ?
C105 H10G 0.98 . ?
C105 H10H 0.98 . ?
C105 H10I 0.98 . ?
C111 C112 1.573(12) . ?
C112 C115 1.494(11) . ?
C112 C113 1.516(11) . ?
C112 C114 1.519(11) . ?
C113 H11A 0.98 . ?
C113 H11B 0.98 . ?
C113 H11C 0.98 . ?
C114 H11D 0.98 . ?
C114 H11E 0.98 . ?
C114 H11F 0.98 . ?
C115 H11G 0.98 . ?
C115 H11H 0.98 . ?
C115 H11I 0.98 . ?
C121 C122 1.582(12) . ?
C122 C124 1.500(12) . ?
C122 C125 1.519(12) . ?
C122 C123 1.524(12) . ?
C123 H12A 0.98 . ?
C123 H12B 0.98 . ?
C123 H12C 0.98 . ?
C124 H12D 0.98 . ?
C124 H12E 0.98 . ?
C124 H12F 0.98 . ?
C125 H12G 0.98 . ?
C125 H12H 0.98 . ?
C125 H12I 0.98 . ?
C131 C132 1.585(12) . ?
C132 C138 1.27(4) . ?
C132 C135 1.514(12) . ?
C132 C133 1.520(12) . ?
C132 C134 1.519(12) . ?
C132 C137 1.67(3) . ?
C132 C136 1.74(3) . ?
C133 H13A 0.98 . ?
C133 H13B 0.98 . ?
C133 H13C 0.98 . ?
C134 H13D 0.98 . ?
C134 H13E 0.98 . ?
C134 H13F 0.98 . ?
C135 H13G 0.98 . ?
C135 H13H 0.98 . ?
C135 H13I 0.98 . ?
C136 H13J 0.98 . ?
C136 H13K 0.98 . ?
C136 H13L 0.98 . ?
C137 H13M 0.98 . ?
C137 H13N 0.98 . ?
C137 H13O 0.98 . ?
C138 H13P 0.98 . ?
C138 H13Q 0.98 . ?
C138 H13R 0.98 . ?
C141 C142 1.582(12) . ?
C142 C147 1.39(3) . ?
C142 C146 1.48(4) . ?
C142 C145 1.497(12) . ?
C142 C144 1.524(12) . ?
C142 C143 1.524(12) . ?
C142 C148 1.66(4) . ?
C143 H14A 0.98 . ?
C143 H14B 0.98 . ?
C143 H14C 0.98 . ?
C144 H14D 0.98 . ?
C144 H14E 0.98 . ?
C144 H14F 0.98 . ?
C145 H14G 0.98 . ?
C145 H14H 0.98 . ?
C145 H14I 0.98 . ?
C146 H14J 0.98 . ?
C146 H14K 0.98 . ?
C146 H14L 0.98 . ?
C147 H14M 0.98 . ?
C147 H14N 0.98 . ?
C147 H14O 0.98 . ?
C148 H14P 0.98 . ?
C148 H14Q 0.98 . ?
C148 H14R 0.98 . ?
C151 C152 1.560(12) . ?
C152 C155 1.508(12) . ?
C152 C153 1.522(12) . ?
C152 C154 1.523(12) . ?
C153 H15A 0.98 . ?
C153 H15B 0.98 . ?
C153 H15C 0.98 . ?
C154 H15D 0.98 . ?
C154 H15E 0.98 . ?
C154 H15F 0.98 . ?
C155 H15G 0.98 . ?
C155 H15H 0.98 . ?
C155 H15I 0.98 . ?
C161 C162 1.582(12) . ?
C162 C166 1.42(5) . ?
C162 C168 1.46(5) . ?
C162 C165 1.516(12) . ?
C162 C164 1.519(12) . ?
C162 C163 1.537(12) . ?
C162 C167 1.72(4) . ?
C163 H16A 0.98 . ?
C163 H16B 0.98 . ?
C163 H16C 0.98 . ?
C164 H16D 0.98 . ?
C164 H16E 0.98 . ?
C164 H16F 0.98 . ?
C165 H16G 0.98 . ?
C165 H16H 0.98 . ?
C165 H16I 0.98 . ?
C166 H16J 0.98 . ?
C166 H16K 0.98 . ?
C166 H16L 0.98 . ?
C167 H16M 0.98 . ?
C167 H16N 0.98 . ?
C167 H16O 0.98 . ?
C168 H16P 0.98 . ?
C168 H16Q 0.98 . ?
C168 H16R 0.98 . ?
C171 C172 1.37(5) . ?
C171 H17A 0.98 . ?
C171 H17B 0.98 . ?
C171 H17C 0.98 . ?
C172 C173 1.12(5) . ?
C172 H17D 0.99 . ?
C172 H17E 0.99 . ?
C173 H17F 0.99 . ?
C173 H17G 0.99 . ?
C174 C175 1.14(4) . ?
C174 H17H 0.99 . ?
C174 H17I 0.99 . ?
C175 C176 1.40(4) . ?
C175 H17L 0.99 . ?
C175 H17M 0.99 . ?
C176 H17P 0.98 . ?
C176 H17Q 0.98 . ?
C176 H17R 0.98 . ?
C211 C212 1.48(3) . ?
C212 C216 1.39(3) . ?
C212 C213 1.46(3) . ?
C213 C214 1.41(3) . ?
C213 H213 0.95 . ?
C214 H214 0.95 . ?
C215 C216 1.54(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.601(13) . ?
C222 C223 1.509(12) . ?
C222 C224 1.524(12) . ?
C222 C225 1.527(12) . ?
C223 H22A 0.98 . ?
C223 H22B 0.98 . ?
C223 H22C 0.98 . ?
C224 H22D 0.98 . ?
C224 H22E 0.98 . ?
C224 H22F 0.98 . ?
C225 H22G 0.98 . ?
C225 H22H 0.98 . ?
C225 H22I 0.98 . ?
C231 C232 1.564(12) . ?
C232 C234 1.515(12) . ?
C232 C233 1.527(12) . ?
C232 C235 1.529(12) . ?
C233 H23D 0.98 . ?
C233 H23E 0.98 . ?
C233 H23F 0.98 . ?
C234 H23G 0.98 . ?
C234 H23H 0.98 . ?
C234 H23I 0.98 . ?
C235 H23J 0.98 . ?
C235 H23K 0.98 . ?
C235 H23L 0.98 . ?
C241 C242 1.569(12) . ?
C242 C243 1.500(12) . ?
C242 C245 1.513(12) . ?
C242 C244 1.522(12) . ?
C243 H24D 0.98 . ?
C243 H24E 0.98 . ?
C243 H24F 0.98 . ?
C244 H24G 0.98 . ?
C244 H24H 0.98 . ?
C244 H24I 0.98 . ?
C245 H24J 0.98 . ?
C245 H24K 0.98 . ?
C245 H24L 0.98 . ?
C251 C252 1.568(12) . ?
C252 C255 1.518(12) . ?
C252 C254 1.517(12) . ?
C252 C253 1.544(12) . ?
C253 H25D 0.98 . ?
C253 H25E 0.98 . ?
C253 H25F 0.98 . ?
C254 H25G 0.98 . ?
C254 H25H 0.98 . ?
C254 H25I 0.98 . ?
C255 H25J 0.98 . ?
C255 H25K 0.98 . ?
C255 H25L 0.98 . ?
C261 C262 1.580(13) . ?
C262 C263 1.514(12) . ?
C262 C264 1.515(12) . ?
C262 C265 1.523(12) . ?
C263 H26A 0.98 . ?
C263 H26B 0.98 . ?
C263 H26C 0.98 . ?
C264 H26D 0.98 . ?
C264 H26E 0.98 . ?
C264 H26F 0.98 . ?
C265 H26G 0.98 . ?
C265 H26H 0.98 . ?
C265 H26I 0.98 . ?
C271 C272 1.588(13) . ?
C272 C273 1.507(12) . ?
C272 C274 1.508(12) . ?
C272 C275 1.524(12) . ?
C273 H27A 0.98 . ?
C273 H27B 0.98 . ?
C273 H27C 0.98 . ?
C274 H27D 0.98 . ?
C274 H27E 0.98 . ?
C274 H27F 0.98 . ?
C275 H27G 0.98 . ?
C275 H27H 0.98 . ?
C275 H27I 0.98 . ?
C281 C282 1.605(13) . ?
C282 C283 1.495(12) . ?
C282 C285 1.503(12) . ?
C282 C284 1.531(12) . ?
C283 H28A 0.98 . ?
C283 H28B 0.98 . ?
C283 H28C 0.98 . ?
C284 H28D 0.98 . ?
C284 H28E 0.98 . ?
C284 H28F 0.98 . ?
C285 H28G 0.98 . ?
C285 H28H 0.98 . ?
C285 H28I 0.98 . ?
C291 C292 1.564(12) . ?
C292 C295 1.503(12) . ?
C292 C293 1.506(12) . ?
C292 C294 1.514(12) . ?
C293 H29A 0.98 . ?
C293 H29B 0.98 . ?
C293 H29C 0.98 . ?
C294 H29D 0.98 . ?
C294 H29E 0.98 . ?
C294 H29F 0.98 . ?
C295 H29G 0.98 . ?
C295 H29H 0.98 . ?
C295 H29I 0.98 . ?
C301 O301 1.20(3) . ?
C301 O302 1.27(3) . ?
C301 C302 1.597(13) . ?
C302 C304 1.515(13) . ?
C302 C305 1.521(12) . ?
C302 C303 1.531(12) . ?
C303 H30A 0.98 . ?
C303 H30B 0.98 . ?
C303 H30C 0.98 . ?
C304 H30D 0.98 . ?
C304 H30E 0.98 . ?
C304 H30F 0.98 . ?
C305 H30G 0.98 . ?
C305 H30H 0.98 . ?
C305 H30I 0.98 . ?
C311 O312 1.14(3) . ?
C311 O311 1.25(3) . ?
C311 C312 1.583(13) . ?
C312 C315 1.512(12) . ?
C312 C314 1.522(12) . ?
C312 C313 1.526(13) . ?
C313 H31A 0.98 . ?
C313 H31B 0.98 . ?
C313 H31C 0.98 . ?
C314 H31D 0.98 . ?
C314 H31E 0.98 . ?
C314 H31F 0.98 . ?
C315 H31G 0.98 . ?
C315 H31H 0.98 . ?
C315 H31I 0.98 . ?
C321 O322 1.12(3) . ?
C321 O321 1.37(3) . ?
C321 C322 1.585(13) . ?
C322 C324 1.510(12) . ?
C322 C325 1.514(12) . ?
C322 C323 1.518(12) . ?
C323 H32A 0.98 . ?
C323 H32B 0.98 . ?
C323 H32C 0.98 . ?
C324 H32D 0.98 . ?
C324 H32E 0.98 . ?
C324 H32F 0.98 . ?
C325 H32G 0.98 . ?
C325 H32H 0.98 . ?
C325 H32I 0.98 . ?
C331 O332 1.19(2) . ?
C331 O331 1.24(2) . ?
C331 C332 1.586(12) . ?
C332 C334 1.508(12) . ?
C332 C333 1.515(12) . ?
C332 C335 1.535(12) . ?
C333 H33D 0.98 . ?
C333 H33E 0.98 . ?
C333 H33F 0.98 . ?
C334 H33G 0.98 . ?
C334 H33H 0.98 . ?
C334 H33I 0.98 . ?
C335 H33J 0.98 . ?
C335 H33K 0.98 . ?
C335 H33L 0.98 . ?
C341 O342 1.20(2) . ?
C341 O341 1.20(2) . ?
C341 C342 1.592(12) . ?
C342 C343 1.503(11) . ?
C342 C345 1.510(12) . ?
C342 C344 1.524(12) . ?
C343 H34D 0.98 . ?
C343 H34E 0.98 . ?
C343 H34F 0.98 . ?
C344 H34G 0.98 . ?
C344 H34H 0.98 . ?
C344 H34I 0.98 . ?
C345 H34J 0.98 . ?
C345 H34K 0.98 . ?
C345 H34L 0.98 . ?
C351 O352 1.22(3) . ?
C351 O351 1.29(3) . ?
C351 C352 1.574(13) . ?
C352 C353 1.511(12) . ?
C352 C354 1.524(12) . ?
C352 C355 1.524(12) . ?
C353 H35D 0.98 . ?
C353 H35E 0.98 . ?
C353 H35F 0.98 . ?
C354 H35G 0.98 . ?
C354 H35H 0.98 . ?
C354 H35I 0.98 . ?
C355 H35J 0.98 . ?
C355 H35K 0.98 . ?
C355 H35L 0.98 . ?
C361 O362 1.15(2) . ?
C361 O361 1.19(2) . ?
C361 C362 1.583(12) . ?
C362 C365 1.506(12) . ?
C362 C363 1.527(12) . ?
C362 C364 1.538(12) . ?
C363 H36A 0.98 . ?
C363 H36B 0.98 . ?
C363 H36C 0.98 . ?
C364 H36D 0.98 . ?
C364 H36E 0.98 . ?
C364 H36F 0.98 . ?
C365 H36G 0.98 . ?
C365 H36H 0.98 . ?
C365 H36I 0.98 . ?
C371 C372 1.53(3) . ?
C371 H37A 0.98 . ?
C371 H37B 0.98 . ?
C371 H37C 0.98 . ?
C372 C373 1.43(3) . ?
C372 H37D 0.99 . ?
C372 H37E 0.99 . ?
C373 H37F 0.99 . ?
C373 H37G 0.99 . ?
C374 C375 1.43(3) . ?
C374 H37H 0.99 . ?
C374 H37I 0.99 . ?
C375 C376 1.57(3) . ?
C375 H37J 0.99 . ?
C375 H37K 0.99 . ?
C376 H37L 0.98 . ?
C376 H37M 0.98 . ?
C376 H37N 0.98 . ?
Cr41 O421 1.966(16) . ?
Cr41 O552 1.983(16) . ?
Cr41 F48 1.995(11) . ?
Cr41 O562 2.000(16) . ?
Cr41 F41 2.011(12) . ?
Cr41 O411 2.029(16) . ?
Cr42 F41 1.950(11) . ?
Cr42 O422 1.981(16) . ?
Cr42 F42 1.985(12) . ?
Cr42 O441 2.020(16) . ?
Cr42 O431 2.045(16) . ?
Cr42 O412 2.046(16) . ?
Cr43 F42 1.913(12) . ?
Cr43 O461 1.953(18) . ?
Cr43 F43 1.971(11) . ?
Cr43 O432 1.986(17) . ?
Cr43 O442 1.986(15) . ?
Cr43 O451 1.994(17) . ?
Cr44 F43 1.891(12) . ?
Cr44 F44 1.928(11) . ?
Cr44 O471 1.933(17) . ?
Cr44 O462 1.952(16) . ?
Cr44 O481 1.963(16) . ?
Cr44 O452 2.006(16) . ?
Cr45 F44 1.917(10) . ?
Cr45 F45 1.929(13) . ?
Cr45 O491 1.946(14) . ?
Cr45 O501 1.957(17) . ?
Cr45 O472 1.960(16) . ?
Cr45 O482 1.998(19) . ?
Cr46 F46 1.897(11) . ?
Cr46 O492 1.906(16) . ?
Cr46 F45 1.915(12) . ?
Cr46 O511 1.934(16) . ?
Cr46 O502 1.999(18) . ?
Cr46 O521 2.041(17) . ?
Cr47 O512 1.875(17) . ?
Cr47 F47 1.939(11) . ?
Cr47 O522 1.964(16) . ?
Cr47 O541 1.968(18) . ?
Cr47 O531 1.978(17) . ?
Cr47 F46 1.982(13) . ?
Cr48 F48 1.898(12) . ?
Cr48 O542 1.912(16) . ?
Cr48 F47 1.931(12) . ?
Cr48 O561 1.945(15) . ?
Cr48 O551 1.954(16) . ?
Cr48 O532 1.960(15) . ?
Cr61 F61 1.960(12) . ?
Cr61 O621 1.970(15) . ?
Cr61 F68 1.971(11) . ?
Cr61 O752 2.001(16) . ?
Cr61 O762 2.020(16) . ?
Cr61 O611 2.071(17) . ?
Cr62 O622 1.933(16) . ?
Cr62 O641 1.938(16) . ?
Cr62 F61 1.974(11) . ?
Cr62 O631 1.976(15) . ?
Cr62 F62 1.985(12) . ?
Cr62 O612 2.020(16) . ?
Cr63 O642 1.869(16) . ?
Cr63 F63 1.899(11) . ?
Cr63 F62 1.913(13) . ?
Cr63 O651 1.973(16) . ?
Cr63 O661 2.002(18) . ?
Cr63 O632 2.021(17) . ?
Cr64 O652 1.888(17) . ?
Cr64 F64 1.921(13) . ?
Cr64 O662 1.922(15) . ?
Cr64 F63 1.946(12) . ?
Cr64 O681 1.956(16) . ?
Cr64 O671 1.966(17) . ?
Cr65 F64 1.898(12) . ?
Cr65 O691 1.927(16) . ?
Cr65 F65 1.938(14) . ?
Cr65 O672 1.956(18) . ?
Cr65 O682 1.98(2) . ?
Cr65 O701 2.001(18) . ?
Cr66 F66 1.903(12) . ?
Cr66 F65 1.912(13) . ?
Cr66 O721 1.956(19) . ?
Cr66 O702 1.993(19) . ?
Cr66 O711 2.019(19) . ?
Cr66 O692 2.04(2) . ?
Cr67 O731 1.917(15) . ?
Cr67 O741 1.934(17) . ?
Cr67 F66 1.935(14) . ?
Cr67 O712 1.949(16) . ?
Cr67 F67 1.967(11) . ?
Cr67 O722 2.034(17) . ?
Cr68 F68 1.897(12) . ?
Cr68 O742 1.904(17) . ?
Cr68 O761 1.948(18) . ?
Cr68 F67 1.958(12) . ?
Cr68 O751 1.971(16) . ?
Cr68 O732 2.034(17) . ?
O411 C411 1.23(3) . ?
O412 C411 1.22(3) . ?
O421 C421 1.22(2) . ?
O422 C421 1.27(2) . ?
O431 C431 1.16(3) . ?
O432 C431 1.29(3) . ?
O441 C441 1.14(3) . ?
O442 C441 1.28(2) . ?
O451 C451 1.20(2) . ?
O452 C451 1.25(2) . ?
O461 C461 1.21(2) . ?
O462 C461 1.25(2) . ?
O471 C471 1.31(2) . ?
O472 C471 1.30(2) . ?
O481 C481 1.33(2) . ?
O482 C481 1.20(2) . ?
O491 C491 1.25(2) . ?
O492 C491 1.26(2) . ?
O501 C501 1.20(3) . ?
O502 C501 1.23(3) . ?
O511 C511 1.26(3) . ?
O512 C511 1.35(3) . ?
O521 C521 1.30(2) . ?
O522 C521 1.15(2) . ?
O531 C531 1.27(2) . ?
O532 C531 1.26(2) . ?
O541 C541 1.30(3) . ?
O542 C541 1.23(2) . ?
O551 C551 1.21(2) . ?
O552 C551 1.24(2) . ?
O561 C561 1.180(19) . ?
O562 C561 1.21(2) . ?
O611 C611 1.30(3) . ?
O612 C611 1.20(3) . ?
O621 C621 1.27(2) . ?
O622 C621 1.25(2) . ?
O631 C631 1.17(2) . ?
O632 C631 1.26(3) . ?
O641 C641 1.32(3) . ?
O642 C641 1.26(2) . ?
O651 C651 1.33(2) . ?
O652 C651 1.20(2) . ?
O661 C661 1.20(2) . ?
O662 C661 1.307(19) . ?
O671 C671 1.28(2) . ?
O672 C671 1.18(2) . ?
O681 C681 1.21(3) . ?
O682 C681 1.31(3) . ?
O691 C691 1.35(3) . ?
O692 C691 1.10(3) . ?
O701 C701 1.31(3) . ?
O702 C701 1.21(3) . ?
O711 C711 1.19(3) . ?
O712 C711 1.26(2) . ?
O721 C721 1.23(3) . ?
O722 C721 1.26(3) . ?
O731 C731 1.24(2) . ?
O732 C731 1.20(2) . ?
O741 C741 1.24(2) . ?
O742 C741 1.234(19) . ?
O751 C751 1.17(2) . ?
O752 C751 1.30(2) . ?
O761 C761 1.17(2) . ?
O762 C761 1.28(2) . ?
O941 C941 1.36(3) . ?
C411 C412 1.57(3) . ?
C412 C416 1.31(3) . ?
C412 C413 1.36(3) . ?
C413 C414 1.40(3) . ?
C413 H413 0.95 . ?
C414 H414 0.95 . ?
C415 C416 1.40(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C422 1.577(12) . ?
C422 C423 1.499(12) . ?
C422 C425 1.532(12) . ?
C422 C424 1.535(12) . ?
C423 H42C 0.98 . ?
C423 H42D 0.98 . ?
C423 H42E 0.98 . ?
C424 H42F 0.98 . ?
C424 H42G 0.98 . ?
C424 H42H 0.98 . ?
C425 H42I 0.98 . ?
C425 H42J 0.98 . ?
C425 H42K 0.98 . ?
C431 C432 1.573(12) . ?
C432 C437 1.43(4) . ?
C432 C438 1.49(4) . ?
C432 C435 1.507(12) . ?
C432 C433 1.515(12) . ?
C432 C434 1.521(12) . ?
C432 C436 1.61(3) . ?
C433 H43D 0.98 . ?
C433 H43E 0.98 . ?
C433 H43F 0.98 . ?
C434 H43G 0.98 . ?
C434 H43H 0.98 . ?
C434 H43I 0.98 . ?
C435 H43J 0.98 . ?
C435 H43K 0.98 . ?
C435 H43L 0.98 . ?
C436 H43M 0.98 . ?
C436 H43N 0.98 . ?
C436 H43O 0.98 . ?
C437 H43P 0.98 . ?
C437 H43Q 0.98 . ?
C437 H43R 0.98 . ?
C438 H43S 0.98 . ?
C438 H43T 0.98 . ?
C438 H43U 0.98 . ?
C441 C442 1.577(13) . ?
C442 C446 1.31(5) . ?
C442 C447 1.46(4) . ?
C442 C445 1.508(12) . ?
C442 C444 1.515(12) . ?
C442 C443 1.526(13) . ?
C442 C448 1.91(5) . ?
C443 H44D 0.98 . ?
C443 H44E 0.98 . ?
C443 H44F 0.98 . ?
C444 H44G 0.98 . ?
C444 H44H 0.98 . ?
C444 H44I 0.98 . ?
C445 H44J 0.98 . ?
C445 H44K 0.98 . ?
C445 H44L 0.98 . ?
C446 H44M 0.98 . ?
C446 H44N 0.98 . ?
C446 H44O 0.98 . ?
C447 H44P 0.98 . ?
C447 H44Q 0.98 . ?
C447 H44R 0.98 . ?
C448 H44S 0.98 . ?
C448 H44T 0.98 . ?
C448 H44U 0.98 . ?
C451 C452 1.580(12) . ?
C452 C453 1.508(12) . ?
C452 C455 1.515(12) . ?
C452 C454 1.517(12) . ?
C453 H45D 0.98 . ?
C453 H45E 0.98 . ?
C453 H45F 0.98 . ?
C454 H45G 0.98 . ?
C454 H45H 0.98 . ?
C454 H45I 0.98 . ?
C455 H45J 0.98 . ?
C455 H45K 0.98 . ?
C455 H45L 0.98 . ?
C461 C462 1.581(13) . ?
C462 C465 1.511(12) . ?
C462 C464 1.512(12) . ?
C462 C463 1.526(12) . ?
C463 H46A 0.98 . ?
C463 H46B 0.98 . ?
C463 H46C 0.98 . ?
C464 H46D 0.98 . ?
C464 H46E 0.98 . ?
C464 H46F 0.98 . ?
C465 H46G 0.98 . ?
C465 H46H 0.98 . ?
C465 H46I 0.98 . ?
C471 C472 1.593(12) . ?
C472 C475 1.502(12) . ?
C472 C474 1.510(12) . ?
C472 C473 1.521(12) . ?
C473 H47A 0.98 . ?
C473 H47B 0.98 . ?
C473 H47C 0.98 . ?
C474 H47D 0.98 . ?
C474 H47E 0.98 . ?
C474 H47F 0.98 . ?
C475 H47G 0.98 . ?
C475 H47H 0.98 . ?
C475 H47I 0.98 . ?
C481 C482 1.583(12) . ?
C482 C483 1.506(12) . ?
C482 C484 1.515(12) . ?
C482 C485 1.518(12) . ?
C483 H48A 0.98 . ?
C483 H48B 0.98 . ?
C483 H48C 0.98 . ?
C484 H48D 0.98 . ?
C484 H48E 0.98 . ?
C484 H48F 0.98 . ?
C485 H48G 0.98 . ?
C485 H48H 0.98 . ?
C485 H48I 0.98 . ?
C491 C492 1.593(13) . ?
C492 C493 1.484(12) . ?
C492 C495 1.507(12) . ?
C492 C494 1.523(12) . ?
C493 H49A 0.98 . ?
C493 H49B 0.98 . ?
C493 H49C 0.98 . ?
C494 H49D 0.98 . ?
C494 H49E 0.98 . ?
C494 H49F 0.98 . ?
C495 H49G 0.98 . ?
C495 H49H 0.98 . ?
C495 H49I 0.98 . ?
C501 C502 1.587(13) . ?
C502 C505 1.507(12) . ?
C502 C504 1.510(12) . ?
C502 C503 1.526(12) . ?
C503 H50A 0.98 . ?
C503 H50B 0.98 . ?
C503 H50C 0.98 . ?
C504 H50D 0.98 . ?
C504 H50E 0.98 . ?
C504 H50F 0.98 . ?
C505 H50G 0.98 . ?
C505 H50H 0.98 . ?
C505 H50I 0.98 . ?
C511 C512 1.595(13) . ?
C512 C514 1.510(12) . ?
C512 C513 1.516(12) . ?
C512 C515 1.517(12) . ?
C513 H51A 0.98 . ?
C513 H51B 0.98 . ?
C513 H51C 0.98 . ?
C514 H51D 0.98 . ?
C514 H51E 0.98 . ?
C514 H51F 0.98 . ?
C515 H51G 0.98 . ?
C515 H51H 0.98 . ?
C515 H51I 0.98 . ?
C521 C522 1.584(12) . ?
C522 C524 1.521(11) . ?
C522 C525 1.528(12) . ?
C522 C523 1.529(12) . ?
C523 H52A 0.98 . ?
C523 H52B 0.98 . ?
C523 H52C 0.98 . ?
C524 H52D 0.98 . ?
C524 H52E 0.98 . ?
C524 H52F 0.98 . ?
C525 H52G 0.98 . ?
C525 H52H 0.98 . ?
C525 H52I 0.98 . ?
C531 C532 1.586(13) . ?
C532 C534 1.504(12) . ?
C532 C533 1.520(13) . ?
C532 C535 1.524(12) . ?
C533 H53D 0.98 . ?
C533 H53E 0.98 . ?
C533 H53F 0.98 . ?
C534 H53G 0.98 . ?
C534 H53H 0.98 . ?
C534 H53I 0.98 . ?
C535 H53J 0.98 . ?
C535 H53K 0.98 . ?
C535 H53L 0.98 . ?
C541 C542 1.580(13) . ?
C542 C545 1.506(12) . ?
C542 C544 1.511(12) . ?
C542 C543 1.513(12) . ?
C543 H54D 0.98 . ?
C543 H54E 0.98 . ?
C543 H54F 0.98 . ?
C544 H54G 0.98 . ?
C544 H54H 0.98 . ?
C544 H54I 0.98 . ?
C545 H54J 0.98 . ?
C545 H54K 0.98 . ?
C545 H54L 0.98 . ?
C551 C552 1.572(12) . ?
C552 C555 1.516(12) . ?
C552 C553 1.518(12) . ?
C552 C554 1.524(12) . ?
C553 H55D 0.98 . ?
C553 H55E 0.98 . ?
C553 H55F 0.98 . ?
C554 H55G 0.98 . ?
C554 H55H 0.98 . ?
C554 H55I 0.98 . ?
C555 H55J 0.98 . ?
C555 H55K 0.98 . ?
C555 H55L 0.98 . ?
C561 C562 1.566(12) . ?
C562 C563 1.500(12) . ?
C562 C565 1.509(12) . ?
C562 C564 1.531(12) . ?
C563 H56A 0.98 . ?
C563 H56B 0.98 . ?
C563 H56C 0.98 . ?
C564 H56D 0.98 . ?
C564 H56E 0.98 . ?
C564 H56F 0.98 . ?
C565 H56G 0.98 . ?
C565 H56H 0.98 . ?
C565 H56I 0.98 . ?
C571 C572 1.62(5) . ?
C571 H57A 0.98 . ?
C571 H57B 0.98 . ?
C571 H57C 0.98 . ?
C572 C573 1.16(5) . ?
C572 H57D 0.99 . ?
C572 H57E 0.99 . ?
C573 H57F 0.99 . ?
C573 H57G 0.99 . ?
C574 C575 1.27(3) . ?
C574 H57H 0.99 . ?
C574 H57I 0.99 . ?
C575 C576 1.57(3) . ?
C575 H57J 0.99 . ?
C575 H57K 0.99 . ?
C576 H57L 0.98 . ?
C576 H57M 0.98 . ?
C576 H57N 0.98 . ?
C611 C612 1.44(3) . ?
C612 C613 1.29(4) . ?
C612 C616 1.30(4) . ?
C613 C614 1.50(4) . ?
C613 H613 0.95 . ?
C614 N61 1.32(4) . ?
C614 H614 0.95 . ?
C615 N61 1.25(3) . ?
C615 C616 1.45(4) . ?
C615 H615 0.95 . ?
C616 H616 0.95 . ?
C621 C622 1.592(12) . ?
C622 C625 1.510(12) . ?
C622 C624 1.514(12) . ?
C622 C623 1.519(12) . ?
C623 H62A 0.98 . ?
C623 H62B 0.98 . ?
C623 H62C 0.98 . ?
C624 H62D 0.98 . ?
C624 H62E 0.98 . ?
C624 H62F 0.98 . ?
C625 H62G 0.98 . ?
C625 H62H 0.98 . ?
C625 H62I 0.98 . ?
C631 C632 1.595(13) . ?
C632 C635 1.516(12) . ?
C632 C634 1.521(12) . ?
C632 C633 1.522(12) . ?
C633 H63D 0.98 . ?
C633 H63E 0.98 . ?
C633 H63F 0.98 . ?
C634 H63G 0.98 . ?
C634 H63H 0.98 . ?
C634 H63I 0.98 . ?
C635 H63J 0.98 . ?
C635 H63K 0.98 . ?
C635 H63L 0.98 . ?
C641 C642 1.587(12) . ?
C642 C645 1.509(12) . ?
C642 C643 1.521(12) . ?
C642 C644 1.524(12) . ?
C643 H64D 0.98 . ?
C643 H64E 0.98 . ?
C643 H64F 0.98 . ?
C644 H64G 0.98 . ?
C644 H64H 0.98 . ?
C644 H64I 0.98 . ?
C645 H64J 0.98 . ?
C645 H64K 0.98 . ?
C645 H64L 0.98 . ?
C651 C652 1.587(12) . ?
C652 C654 1.509(12) . ?
C652 C653 1.520(12) . ?
C652 C655 1.523(12) . ?
C653 H65D 0.98 . ?
C653 H65E 0.98 . ?
C653 H65F 0.98 . ?
C654 H65G 0.98 . ?
C654 H65H 0.98 . ?
C654 H65I 0.98 . ?
C655 H65J 0.98 . ?
C655 H65K 0.98 . ?
C655 H65L 0.98 . ?
C661 C662 1.588(12) . ?
C662 C665 1.508(11) . ?
C662 C663 1.519(12) . ?
C662 C664 1.525(12) . ?
C663 H66A 0.98 . ?
C663 H66B 0.98 . ?
C663 H66C 0.98 . ?
C664 H66D 0.98 . ?
C664 H66E 0.98 . ?
C664 H66F 0.98 . ?
C665 H66G 0.98 . ?
C665 H66H 0.98 . ?
C665 H66I 0.98 . ?
C671 C672 1.576(13) . ?
C672 C675 1.486(12) . ?
C672 C673 1.523(12) . ?
C672 C674 1.529(12) . ?
C673 H67A 0.98 . ?
C673 H67B 0.98 . ?
C673 H67C 0.98 . ?
C674 H67D 0.98 . ?
C674 H67E 0.98 . ?
C674 H67F 0.98 . ?
C675 H67G 0.98 . ?
C675 H67H 0.98 . ?
C675 H67I 0.98 . ?
C681 C682 1.594(13) . ?
C682 C683 1.505(12) . ?
C682 C685 1.519(12) . ?
C682 C684 1.525(12) . ?
C683 H68A 0.98 . ?
C683 H68B 0.98 . ?
C683 H68C 0.98 . ?
C684 H68D 0.98 . ?
C684 H68E 0.98 . ?
C684 H68F 0.98 . ?
C685 H68G 0.98 . ?
C685 H68H 0.98 . ?
C685 H68I 0.98 . ?
C691 C692 1.562(12) . ?
C692 C693 1.498(12) . ?
C692 C694 1.507(12) . ?
C692 C695 1.518(12) . ?
C693 H69A 0.98 . ?
C693 H69B 0.98 . ?
C693 H69C 0.98 . ?
C694 H69D 0.98 . ?
C694 H69E 0.98 . ?
C694 H69F 0.98 . ?
C695 H69G 0.98 . ?
C695 H69H 0.98 . ?
C695 H69I 0.98 . ?
C701 C702 1.586(13) . ?
C702 C705 1.507(13) . ?
C702 C704 1.515(13) . ?
C702 C703 1.516(12) . ?
C703 H70A 0.98 . ?
C703 H70B 0.98 . ?
C703 H70C 0.98 . ?
C704 H70D 0.98 . ?
C704 H70E 0.98 . ?
C704 H70F 0.98 . ?
C705 H70G 0.98 . ?
C705 H70H 0.98 . ?
C705 H70I 0.98 . ?
C711 C712 1.577(13) . ?
C712 C715 1.502(12) . ?
C712 C713 1.515(12) . ?
C712 C714 1.528(12) . ?
C713 H71A 0.98 . ?
C713 H71B 0.98 . ?
C713 H71C 0.98 . ?
C714 H71D 0.98 . ?
C714 H71E 0.98 . ?
C714 H71F 0.98 . ?
C715 H71G 0.98 . ?
C715 H71H 0.98 . ?
C715 H71I 0.98 . ?
C721 C722 1.603(13) . ?
C722 C723 1.515(12) . ?
C722 C724 1.517(12) . ?
C722 C725 1.523(12) . ?
C723 H72A 0.98 . ?
C723 H72B 0.98 . ?
C723 H72C 0.98 . ?
C724 H72D 0.98 . ?
C724 H72E 0.98 . ?
C724 H72F 0.98 . ?
C725 H72G 0.98 . ?
C725 H72H 0.98 . ?
C725 H72I 0.98 . ?
C731 C732 1.577(12) . ?
C732 C733 1.512(12) . ?
C732 C735 1.521(12) . ?
C732 C734 1.535(12) . ?
C733 H73D 0.98 . ?
C733 H73E 0.98 . ?
C733 H73F 0.98 . ?
C734 H73G 0.98 . ?
C734 H73H 0.98 . ?
C734 H73I 0.98 . ?
C735 H73J 0.98 . ?
C735 H73K 0.98 . ?
C735 H73L 0.98 . ?
C741 C742 1.580(12) . ?
C742 C743 1.502(12) . ?
C742 C744 1.519(12) . ?
C742 C745 1.521(12) . ?
C743 H74D 0.98 . ?
C743 H74E 0.98 . ?
C743 H74F 0.98 . ?
C744 H74G 0.98 . ?
C744 H74H 0.98 . ?
C744 H74I 0.98 . ?
C745 H74J 0.98 . ?
C745 H74K 0.98 . ?
C745 H74L 0.98 . ?
C751 C752 1.588(12) . ?
C752 C758 1.33(4) . ?
C752 C753 1.508(12) . ?
C752 C755 1.513(12) . ?
C752 C754 1.518(12) . ?
C752 C756 1.56(4) . ?
C752 C757 1.68(4) . ?
C753 H75D 0.98 . ?
C753 H75E 0.98 . ?
C753 H75F 0.98 . ?
C754 H75G 0.98 . ?
C754 H75H 0.98 . ?
C754 H75I 0.98 . ?
C755 H75J 0.98 . ?
C755 H75K 0.98 . ?
C755 H75L 0.98 . ?
C756 H75M 0.98 . ?
C756 H75N 0.98 . ?
C756 H75O 0.98 . ?
C757 H75P 0.98 . ?
C757 H75Q 0.98 . ?
C757 H75R 0.98 . ?
C758 H75S 0.98 . ?
C758 H75T 0.98 . ?
C758 H75U 0.98 . ?
C761 C762 1.579(12) . ?
C762 C763 1.508(12) . ?
C762 C764 1.508(12) . ?
C762 C765 1.514(12) . ?
C763 H76A 0.98 . ?
C763 H76B 0.98 . ?
C763 H76C 0.98 . ?
C764 H76D 0.98 . ?
C764 H76E 0.98 . ?
C764 H76F 0.98 . ?
C765 H76G 0.98 . ?
C765 H76H 0.98 . ?
C765 H76I 0.98 . ?
C771 C772 1.31(4) . ?
C771 H77A 0.98 . ?
C771 H77B 0.98 . ?
C771 H77C 0.98 . ?
C772 C773 1.57(4) . ?
C772 H77D 0.99 . ?
C772 H77E 0.99 . ?
C773 N62 1.39(3) . ?
C773 H77F 0.99 . ?
C773 H77G 0.99 . ?
C774 C775 1.01(5) . ?
C774 N62 1.40(4) . ?
C774 H77H 0.99 . ?
C774 H77I 0.99 . ?
C775 C776 1.58(4) . ?
C775 H77J 0.99 . ?
C775 H77K 0.99 . ?
C776 H77L 0.98 . ?
C776 H77M 0.98 . ?
C776 H77N 0.98 . ?
C941 C942 1.34(4) . ?
C941 C943 1.56(4) . ?
C942 H94D 0.98 . ?
C942 H94E 0.98 . ?
C942 H94F 0.98 . ?
C943 H94G 0.98 . ?
C943 H94H 0.98 . ?
C943 H94I 0.98 . ?
N61 Cu2 2.11(2) . ?
N62 H62J 0.92 . ?
N62 H62K 0.92 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 O21 92.8(6) . . ?
F1 Cr1 F8 86.6(5) . . ?
O21 Cr1 F8 178.5(6) . . ?
F1 Cr1 O152 175.9(6) . . ?
O21 Cr1 O152 89.2(6) . . ?
F8 Cr1 O152 91.5(6) . . ?
F1 Cr1 O162 90.8(5) . . ?
O21 Cr1 O162 87.9(6) . . ?
F8 Cr1 O162 90.7(5) . . ?
O152 Cr1 O162 92.8(6) . . ?
F1 Cr1 O11 90.9(6) . . ?
O21 Cr1 O11 96.7(6) . . ?
F8 Cr1 O11 84.7(5) . . ?
O152 Cr1 O11 85.3(6) . . ?
O162 Cr1 O11 175.0(6) . . ?
O22 Cr2 O31 87.5(6) . . ?
O22 Cr2 F2 176.1(6) . . ?
O31 Cr2 F2 89.0(5) . . ?
O22 Cr2 F1 91.5(6) . . ?
O31 Cr2 F1 90.9(5) . . ?
F2 Cr2 F1 87.0(5) . . ?
O22 Cr2 O12 97.3(5) . . ?
O31 Cr2 O12 174.6(6) . . ?
F2 Cr2 O12 86.3(5) . . ?
F1 Cr2 O12 91.4(5) . . ?
O22 Cr2 O41 91.4(6) . . ?
O31 Cr2 O41 89.6(6) . . ?
F2 Cr2 O41 90.1(5) . . ?
F1 Cr2 O41 177.1(5) . . ?
O12 Cr2 O41 87.9(6) . . ?
F2 Cr3 O42 94.0(6) . . ?
F2 Cr3 O61 92.3(6) . . ?
O42 Cr3 O61 87.0(6) . . ?
F2 Cr3 F3 87.8(5) . . ?
O42 Cr3 F3 177.4(6) . . ?
O61 Cr3 F3 91.0(5) . . ?
F2 Cr3 O32 90.5(6) . . ?
O42 Cr3 O32 92.6(6) . . ?
O61 Cr3 O32 177.1(6) . . ?
F3 Cr3 O32 89.4(6) . . ?
F2 Cr3 O51 177.7(7) . . ?
O42 Cr3 O51 88.1(7) . . ?
O61 Cr3 O51 88.6(6) . . ?
F3 Cr3 O51 90.2(6) . . ?
O32 Cr3 O51 88.5(7) . . ?
O52 Cr4 F3 93.2(6) . . ?
O52 Cr4 O71 89.0(7) . . ?
F3 Cr4 O71 177.7(7) . . ?
O52 Cr4 O62 90.7(7) . . ?
F3 Cr4 O62 91.6(6) . . ?
O71 Cr4 O62 89.0(7) . . ?
O52 Cr4 F4 177.1(6) . . ?
F3 Cr4 F4 85.1(5) . . ?
O71 Cr4 F4 92.7(6) . . ?
O62 Cr4 F4 91.7(6) . . ?
O52 Cr4 O81 86.7(7) . . ?
F3 Cr4 O81 87.6(6) . . ?
O71 Cr4 O81 91.9(7) . . ?
O62 Cr4 O81 177.2(7) . . ?
F4 Cr4 O81 90.9(6) . . ?
F5 Cr5 O72 176.9(7) . . ?
F5 Cr5 F4 87.7(5) . . ?
O72 Cr5 F4 95.4(6) . . ?
F5 Cr5 O101 90.9(6) . . ?
O72 Cr5 O101 86.0(7) . . ?
F4 Cr5 O101 178.1(6) . . ?
F5 Cr5 O82 89.8(6) . . ?
O72 Cr5 O82 89.7(7) . . ?
F4 Cr5 O82 90.5(6) . . ?
O101 Cr5 O82 88.2(7) . . ?
F5 Cr5 O91 89.4(6) . . ?
O72 Cr5 O91 91.1(7) . . ?
F4 Cr5 O91 88.8(6) . . ?
O101 Cr5 O91 92.4(6) . . ?
O82 Cr5 O91 179.0(6) . . ?
F6 Cr6 O102 179.0(6) . . ?
F6 Cr6 O121 92.0(6) . . ?
O102 Cr6 O121 88.1(7) . . ?
F6 Cr6 O111 91.8(5) . . ?
O102 Cr6 O111 89.2(6) . . ?
O121 Cr6 O111 90.6(6) . . ?
F6 Cr6 F5 86.4(4) . . ?
O102 Cr6 F5 93.5(6) . . ?
O121 Cr6 F5 178.3(6) . . ?
O111 Cr6 F5 89.9(5) . . ?
F6 Cr6 O92 89.6(5) . . ?
O102 Cr6 O92 89.4(6) . . ?
O121 Cr6 O92 88.5(7) . . ?
O111 Cr6 O92 178.4(6) . . ?
F5 Cr6 O92 91.0(6) . . ?
F7 Cr7 O122 176.6(6) . . ?
F7 Cr7 O131 92.1(5) . . ?
O122 Cr7 O131 86.8(6) . . ?
F7 Cr7 F6 88.9(5) . . ?
O122 Cr7 F6 94.3(6) . . ?
O131 Cr7 F6 90.5(6) . . ?
F7 Cr7 O112 91.1(5) . . ?
O122 Cr7 O112 89.9(6) . . ?
O131 Cr7 O112 176.6(6) . . ?
F6 Cr7 O112 90.5(6) . . ?
F7 Cr7 O141 91.2(6) . . ?
O122 Cr7 O141 85.6(7) . . ?
O131 Cr7 O141 90.1(7) . . ?
F6 Cr7 O141 179.4(6) . . ?
O112 Cr7 O141 88.9(7) . . ?
O151 Cr8 F8 94.1(6) . . ?
O151 Cr8 F7 177.0(6) . . ?
F8 Cr8 F7 87.1(5) . . ?
O151 Cr8 O161 92.1(6) . . ?
F8 Cr8 O161 93.0(6) . . ?
F7 Cr8 O161 90.5(5) . . ?
O151 Cr8 O132 87.8(6) . . ?
F8 Cr8 O132 87.8(6) . . ?
F7 Cr8 O132 89.6(5) . . ?
O161 Cr8 O132 179.2(7) . . ?
O151 Cr8 O142 88.1(6) . . ?
F8 Cr8 O142 177.0(6) . . ?
F7 Cr8 O142 90.6(5) . . ?
O161 Cr8 O142 88.9(7) . . ?
O132 Cr8 O142 90.2(6) . . ?
O221 Cr21 F28 174.3(6) . . ?
O221 Cr21 O352 87.2(6) . . ?
F28 Cr21 O352 89.0(5) . . ?
O221 Cr21 F21 92.3(6) . . ?
F28 Cr21 F21 83.5(5) . . ?
O352 Cr21 F21 90.2(5) . . ?
O221 Cr21 O211 96.5(6) . . ?
F28 Cr21 O211 87.3(5) . . ?
O352 Cr21 O211 176.3(6) . . ?
F21 Cr21 O211 89.8(6) . . ?
O221 Cr21 O362 89.3(7) . . ?
F28 Cr21 O362 95.1(6) . . ?
O352 Cr21 O362 92.5(6) . . ?
F21 Cr21 O362 176.9(6) . . ?
O211 Cr21 O362 87.3(7) . . ?
O222 Cr22 F21 93.5(6) . . ?
O222 Cr22 O241 90.2(6) . . ?
F21 Cr22 O241 92.0(6) . . ?
O222 Cr22 F22 178.9(6) . . ?
F21 Cr22 F22 86.0(5) . . ?
O241 Cr22 F22 88.9(6) . . ?
O222 Cr22 O212 95.3(6) . . ?
F21 Cr22 O212 90.4(6) . . ?
O241 Cr22 O212 173.9(7) . . ?
F22 Cr22 O212 85.6(6) . . ?
O222 Cr22 O231 88.2(6) . . ?
F21 Cr22 O231 175.7(6) . . ?
O241 Cr22 O231 91.9(6) . . ?
F22 Cr22 O231 92.4(6) . . ?
O212 Cr22 O231 85.5(6) . . ?
F22 Cr23 O232 92.9(6) . . ?
F22 Cr23 F23 87.7(5) . . ?
O232 Cr23 F23 178.6(6) . . ?
F22 Cr23 O242 92.8(6) . . ?
O232 Cr23 O242 89.7(6) . . ?
F23 Cr23 O242 91.5(6) . . ?
F22 Cr23 O261 177.9(6) . . ?
O232 Cr23 O261 87.9(6) . . ?
F23 Cr23 O261 91.4(6) . . ?
O242 Cr23 O261 89.1(7) . . ?
F22 Cr23 O251 88.3(6) . . ?
O232 Cr23 O251 89.6(6) . . ?
F23 Cr23 O251 89.2(5) . . ?
O242 Cr23 O251 178.7(7) . . ?
O261 Cr23 O251 89.8(7) . . ?
F23 Cr24 F24 90.9(5) . . ?
F23 Cr24 O281 92.1(6) . . ?
F24 Cr24 O281 91.8(7) . . ?
F23 Cr24 O252 93.9(6) . . ?
F24 Cr24 O252 88.5(6) . . ?
O281 Cr24 O252 174.0(7) . . ?
F23 Cr24 O262 91.7(6) . . ?
F24 Cr24 O262 177.0(7) . . ?
O281 Cr24 O262 89.5(8) . . ?
O252 Cr24 O262 89.9(7) . . ?
F23 Cr24 O271 174.7(7) . . ?
F24 Cr24 O271 90.8(7) . . ?
O281 Cr24 O271 82.7(7) . . ?
O252 Cr24 O271 91.3(7) . . ?
O262 Cr24 O271 86.7(8) . . ?
O291 Cr25 F25 91.3(6) . . ?
O291 Cr25 F24 176.3(7) . . ?
F25 Cr25 F24 91.3(5) . . ?
O291 Cr25 O301 94.8(7) . . ?
F25 Cr25 O301 90.7(7) . . ?
F24 Cr25 O301 87.8(7) . . ?
O291 Cr25 O272 87.8(8) . . ?
F25 Cr25 O272 179.0(7) . . ?
F24 Cr25 O272 89.6(7) . . ?
O301 Cr25 O272 89.7(9) . . ?
O291 Cr25 O282 86.4(7) . . ?
F25 Cr25 O282 89.5(6) . . ?
F24 Cr25 O282 91.0(6) . . ?
O301 Cr25 O282 178.8(8) . . ?
O272 Cr25 O282 90.2(8) . . ?
F26 Cr26 F25 90.3(5) . . ?
F26 Cr26 O302 88.9(7) . . ?
F25 Cr26 O302 90.4(7) . . ?
F26 Cr26 O292 177.6(8) . . ?
F25 Cr26 O292 91.9(7) . . ?
O302 Cr26 O292 92.0(8) . . ?
F26 Cr26 O321 91.1(7) . . ?
F25 Cr26 O321 178.6(7) . . ?
O302 Cr26 O321 90.0(9) . . ?
O292 Cr26 O321 86.7(9) . . ?
F26 Cr26 O311 88.4(6) . . ?
F25 Cr26 O311 91.0(7) . . ?
O302 Cr26 O311 177.0(9) . . ?
O292 Cr26 O311 90.7(8) . . ?
O321 Cr26 O311 88.8(8) . . ?
O322 Cr27 F26 92.1(7) . . ?
O322 Cr27 O312 87.9(8) . . ?
F26 Cr27 O312 91.4(7) . . ?
O322 Cr27 O341 89.8(8) . . ?
F26 Cr27 O341 90.8(6) . . ?
O312 Cr27 O341 176.9(8) . . ?
O322 Cr27 F27 178.0(7) . . ?
F26 Cr27 F27 89.0(5) . . ?
O312 Cr27 F27 90.5(7) . . ?
O341 Cr27 F27 91.8(6) . . ?
O322 Cr27 O331 88.3(8) . . ?
F26 Cr27 O331 178.8(7) . . ?
O312 Cr27 O331 87.5(8) . . ?
O341 Cr27 O331 90.4(7) . . ?
F27 Cr27 O331 90.6(6) . . ?
F28 Cr28 O361 94.2(6) . . ?
F28 Cr28 O351 92.9(6) . . ?
O361 Cr28 O351 92.1(7) . . ?
F28 Cr28 F27 86.8(5) . . ?
O361 Cr28 F27 178.1(7) . . ?
O351 Cr28 F27 89.5(6) . . ?
F28 Cr28 O332 177.8(6) . . ?
O361 Cr28 O332 87.9(7) . . ?
O351 Cr28 O332 87.8(7) . . ?
F27 Cr28 O332 91.1(6) . . ?
F28 Cr28 O342 92.0(6) . . ?
O361 Cr28 O342 89.2(7) . . ?
O351 Cr28 O342 174.8(7) . . ?
F27 Cr28 O342 89.1(6) . . ?
O332 Cr28 O342 87.3(7) . . ?
Cr1 F1 Cr2 120.8(5) . . ?
Cr3 F2 Cr2 124.8(6) . . ?
Cr4 F3 Cr3 121.8(6) . . ?
Cr5 F4 Cr4 121.1(6) . . ?
Cr5 F5 Cr6 121.6(6) . . ?
Cr6 F6 Cr7 122.3(6) . . ?
Cr8 F7 Cr7 124.9(6) . . ?
Cr8 F8 Cr1 120.4(6) . . ?
Cr22 F21 Cr21 120.5(5) . . ?
Cr23 F22 Cr22 122.4(7) . . ?
Cr24 F23 Cr23 123.5(6) . . ?
Cr24 F24 Cr25 124.6(7) . . ?
Cr25 F25 Cr26 123.6(6) . . ?
Cr27 F26 Cr26 124.2(6) . . ?
Cr28 F27 Cr27 122.8(7) . . ?
Cr28 F28 Cr21 121.1(6) . . ?
C11 O11 Cr1 126.2(16) . . ?
C11 O12 Cr2 122.2(16) . . ?
C21 O21 Cr1 129.0(13) . . ?
C21 O22 Cr2 134.9(14) . . ?
C31 O31 Cr2 134.4(14) . . ?
C31 O32 Cr3 132.2(14) . . ?
C41 O41 Cr2 128.8(14) . . ?
C41 O42 Cr3 133.7(16) . . ?
C51 O51 Cr3 135.4(15) . . ?
C51 O52 Cr4 139.9(15) . . ?
C61 O61 Cr3 133.9(15) . . ?
C61 O62 Cr4 134.9(15) . . ?
C71 O71 Cr4 129.0(14) . . ?
C71 O72 Cr5 140.0(15) . . ?
C81 O81 Cr4 134.4(15) . . ?
C81 O82 Cr5 124.7(15) . . ?
C91 O91 Cr5 135.3(17) . . ?
C91 O92 Cr6 121.6(15) . . ?
C101 O101 Cr5 130.5(14) . . ?
C101 O102 Cr6 132.4(15) . . ?
C111 O111 Cr6 135.9(13) . . ?
C111 O112 Cr7 130.9(13) . . ?
C121 O121 Cr6 131.7(14) . . ?
C121 O122 Cr7 133.5(15) . . ?
C131 O131 Cr7 133.6(15) . . ?
C131 O132 Cr8 126.4(13) . . ?
C141 O141 Cr7 128.3(15) . . ?
C141 O142 Cr8 136.2(14) . . ?
C151 O151 Cr8 128.6(13) . . ?
C151 O152 Cr1 134.8(13) . . ?
C161 O161 Cr8 136.0(16) . . ?
C161 O162 Cr1 122.8(15) . . ?
N181 O183 Cu1 93(2) . . ?
N182 O184 Cu1 104.3(16) . . ?
C211 O211 Cr21 131(2) . . ?
C211 O212 Cr22 133(2) . . ?
C221 O221 Cr21 134.9(16) . . ?
C221 O222 Cr22 133.1(14) . . ?
C231 O231 Cr22 130.6(15) . . ?
C231 O232 Cr23 133.7(14) . . ?
C241 O241 Cr22 131.9(15) . . ?
C241 O242 Cr23 134.7(16) . . ?
C251 O251 Cr23 126.0(14) . . ?
C251 O252 Cr24 130.5(15) . . ?
C261 O261 Cr23 132.7(15) . . ?
C261 O262 Cr24 133.9(19) . . ?
C271 O271 Cr24 136.2(19) . . ?
C271 O272 Cr25 137.4(18) . . ?
C281 O281 Cr24 138.2(19) . . ?
C281 O282 Cr25 131.4(17) . . ?
C291 O291 Cr25 139.4(19) . . ?
C291 O292 Cr26 131.1(16) . . ?
C14 N11 C15 124(2) . . ?
C14 N11 Cu1 117(2) . . ?
C15 N11 Cu1 119.1(19) . . ?
C174 N12 C173 144(3) . . ?
C174 N12 H12W 100.9 . . ?
C173 N12 H12W 100.9 . . ?
C174 N12 H12X 100.9 . . ?
C173 N12 H12X 100.9 . . ?
H12W N12 H12X 104.4 . . ?
O584 N582 O585 122.3(19) . . ?
O584 N582 O586 118.9(18) . . ?
O585 N582 O586 118.6(18) . . ?
O583 O586 N582 152(3) . . ?
O583 O586 Cu2 82(2) . . ?
N582 O586 Cu2 126(2) . . ?
O581 N581 O582 119(2) . . ?
O581 N581 O583 114.2(19) . . ?
O582 N581 O583 116(2) . . ?
N581 O581 Cu2 97.1(14) . . ?
O586 O583 N581 151(4) . . ?
O586 O583 Cu2 66(2) . . ?
N581 O583 Cu2 86.5(14) . . ?
O589 N583 O587 123.7(17) . . ?
O589 N583 O588 118.9(18) . . ?
O587 N583 O588 115.0(17) . . ?
O589 N583 Cu2 70.7(13) . . ?
O587 N583 Cu2 53.1(15) . . ?
O588 N583 Cu2 158(3) . . ?
N583 O587 Cu2 94.9(17) . . ?
N583 O589 O591 122.6(17) . . ?
N583 O589 O590 120.4(17) . . ?
O591 O589 O590 116.8(16) . . ?
N583 O589 Cu2 78.4(13) . . ?
O591 O589 Cu2 44.5(18) . . ?
O590 O589 Cu2 159(3) . . ?
O589 O591 Cu2 102(2) . . ?
C215 N21 C214 130(3) . . ?
C215 N21 Cu1 110(2) . . ?
C214 N21 Cu1 120(2) . . ?
C374 N22 C373 128(2) . . ?
C374 N22 H22A 105.4 . . ?
C373 N22 H22A 105.4 . . ?
C374 N22 H22B 105.4 . . ?
C373 N22 H22B 105.4 . . ?
H22A N22 H22B 106 . . ?
C414 N41 C415 128(3) . . ?
C414 N41 Cu2 115(2) . . ?
C415 N41 Cu2 116(2) . . ?
C573 N42 C574 135(3) . . ?
C573 N42 H42A 103.4 . . ?
C574 N42 H42A 103.4 . . ?
C573 N42 H42B 103.4 . . ?
C574 N42 H42B 103.4 . . ?
H42A N42 H42B 105.2 . . ?
O11 C11 O12 125(2) . . ?
O11 C11 C12 115(3) . . ?
O12 C11 C12 114(3) . . ?
C13 C12 C16 117(3) . . ?
C13 C12 C11 118(3) . . ?
C16 C12 C11 125(3) . . ?
C12 C13 C14 122(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N11 C14 C13 115(3) . . ?
N11 C14 H14 122.5 . . ?
C13 C14 H14 122.5 . . ?
C16 C15 N11 112(3) . . ?
C16 C15 H15 123.9 . . ?
N11 C15 H15 123.9 . . ?
C15 C16 C12 129(3) . . ?
C15 C16 H16 115.3 . . ?
C12 C16 H16 115.3 . . ?
O22 C21 O21 129.3(17) . . ?
O22 C21 C22 119.1(16) . . ?
O21 C21 C22 111.5(15) . . ?
C25 C22 C24 110.1(10) . . ?
C25 C22 C23 110.6(10) . . ?
C24 C22 C23 109.9(10) . . ?
C25 C22 C21 109.2(10) . . ?
C24 C22 C21 108.8(10) . . ?
C23 C22 C21 108.2(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O31 C31 O32 128.4(19) . . ?
O31 C31 C32 119.5(19) . . ?
O32 C31 C32 111.4(19) . . ?
C35 C32 C34 113.0(15) . . ?
C35 C32 C33 109.7(15) . . ?
C34 C32 C33 105.0(15) . . ?
C35 C32 C31 112.8(14) . . ?
C34 C32 C31 108.2(14) . . ?
C33 C32 C31 107.6(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O42 C41 O41 134(2) . . ?
O42 C41 C42 115(2) . . ?
O41 C41 C42 110.6(19) . . ?
C45 C42 C43 112.3(16) . . ?
C45 C42 C44 113.5(15) . . ?
C43 C42 C44 105.2(14) . . ?
C45 C42 C41 107.5(14) . . ?
C43 C42 C41 107.8(15) . . ?
C44 C42 C41 110.3(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O51 C51 O52 120.7(19) . . ?
O51 C51 C52 114.8(19) . . ?
O52 C51 C52 124(2) . . ?
C55 C52 C53 114.1(14) . . ?
C55 C52 C54 110.2(15) . . ?
C53 C52 C54 107.6(14) . . ?
C55 C52 C51 110.6(14) . . ?
C53 C52 C51 107.6(14) . . ?
C54 C52 C51 106.3(14) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O61 C61 O62 129(2) . . ?
O61 C61 C62 113.7(19) . . ?
O62 C61 C62 116.0(18) . . ?
C65 C62 C64 112.7(15) . . ?
C65 C62 C63 109.3(15) . . ?
C64 C62 C63 107.8(14) . . ?
C65 C62 C61 108.8(14) . . ?
C64 C62 C61 110.3(14) . . ?
C63 C62 C61 107.8(14) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O72 C71 O71 119.8(18) . . ?
O72 C71 C72 125(2) . . ?
O71 C71 C72 114.4(18) . . ?
C75 C72 C74 112.2(15) . . ?
C75 C72 C73 110.9(15) . . ?
C74 C72 C73 109.5(15) . . ?
C75 C72 C71 109.6(14) . . ?
C74 C72 C71 105.5(14) . . ?
C73 C72 C71 108.9(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O82 C81 O81 131(2) . . ?
O82 C81 C82 114.4(19) . . ?
O81 C81 C82 115(2) . . ?
C83 C82 C84 108.8(15) . . ?
C83 C82 C85 114.8(16) . . ?
C84 C82 C85 107.3(15) . . ?
C83 C82 C81 108.6(14) . . ?
C84 C82 C81 107.6(14) . . ?
C85 C82 C81 109.6(15) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O91 C91 O92 135(2) . . ?
O91 C91 C92 112(2) . . ?
O92 C91 C92 113(2) . . ?
C95 C92 C94 110.3(15) . . ?
C95 C92 C93 113.1(15) . . ?
C94 C92 C93 109.7(14) . . ?
C95 C92 C91 108.2(14) . . ?
C94 C92 C91 107.3(14) . . ?
C93 C92 C91 108.0(14) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O101 C101 O102 126.4(18) . . ?
O101 C101 C102 110.7(18) . . ?
O102 C101 C102 122.7(19) . . ?
C105 C102 C103 110.6(15) . . ?
C105 C102 C104 110.6(14) . . ?
C103 C102 C104 110.3(14) . . ?
C105 C102 C101 108.8(14) . . ?
C103 C102 C101 107.4(14) . . ?
C104 C102 C101 109.0(14) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
O111 C111 O112 126.0(18) . . ?
O111 C111 C112 115.8(18) . . ?
O112 C111 C112 117.5(18) . . ?
C115 C112 C113 110.4(13) . . ?
C115 C112 C114 109.5(14) . . ?
C113 C112 C114 109.2(13) . . ?
C115 C112 C111 112.5(13) . . ?
C113 C112 C111 108.1(13) . . ?
C114 C112 C111 107.1(13) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C115 H11G 109.5 . . ?
C112 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
O122 C121 O121 124.9(19) . . ?
O122 C121 C122 119(2) . . ?
O121 C121 C122 114.7(19) . . ?
C124 C122 C125 112.5(16) . . ?
C124 C122 C123 108.6(15) . . ?
C125 C122 C123 108.3(15) . . ?
C124 C122 C121 110.5(15) . . ?
C125 C122 C121 110.1(15) . . ?
C123 C122 C121 106.7(14) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
O131 C131 O132 128(2) . . ?
O131 C131 C132 116.5(19) . . ?
O132 C131 C132 115.5(18) . . ?
C138 C132 C135 136(3) . . ?
C138 C132 C133 54(2) . . ?
C135 C132 C133 110.3(16) . . ?
C138 C132 C134 58(2) . . ?
C135 C132 C134 110.1(16) . . ?
C133 C132 C134 110.9(17) . . ?
C138 C132 C131 113(3) . . ?
C135 C132 C131 110.5(16) . . ?
C133 C132 C131 107.9(15) . . ?
C134 C132 C131 107.1(15) . . ?
C138 C132 C137 115(3) . . ?
C135 C132 C137 42.1(18) . . ?
C133 C132 C137 70.3(19) . . ?
C134 C132 C137 138(2) . . ?
C131 C132 C137 112(2) . . ?
C138 C132 C136 114(2) . . ?
C135 C132 C136 54.3(18) . . ?
C133 C132 C136 147(2) . . ?
C134 C132 C136 60.2(18) . . ?
C131 C132 C136 105(2) . . ?
C137 C132 C136 95.3(18) . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C135 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C132 C136 H13J 109.5 . . ?
C132 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C132 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C132 C137 H13M 109.5 . . ?
C132 C137 H13N 109.5 . . ?
H13M C137 H13N 109.5 . . ?
C132 C137 H13O 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C132 C138 H13P 109.5 . . ?
C132 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C132 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
O141 C141 O142 126(2) . . ?
O141 C141 C142 116.4(19) . . ?
O142 C141 C142 117.1(19) . . ?
C147 C142 C146 119(3) . . ?
C147 C142 C145 133(3) . . ?
C146 C142 C145 54(2) . . ?
C147 C142 C144 68(2) . . ?
C146 C142 C144 60(2) . . ?
C145 C142 C144 111.1(16) . . ?
C147 C142 C143 41(2) . . ?
C146 C142 C143 141(3) . . ?
C145 C142 C143 110.0(16) . . ?
C144 C142 C143 108.1(15) . . ?
C147 C142 C141 114(2) . . ?
C146 C142 C141 109(3) . . ?
C145 C142 C141 111.6(15) . . ?
C144 C142 C141 106.4(14) . . ?
C143 C142 C141 109.4(15) . . ?
C147 C142 C148 110(2) . . ?
C146 C142 C148 104(2) . . ?
C145 C142 C148 49(2) . . ?
C144 C142 C148 153(3) . . ?
C143 C142 C148 70(2) . . ?
C141 C142 C148 99(3) . . ?
C142 C143 H14A 109.5 . . ?
C142 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C142 C144 H14D 109.5 . . ?
C142 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C142 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C142 C145 H14G 109.5 . . ?
C142 C145 H14H 109.5 . . ?
H14G C145 H14H 109.5 . . ?
C142 C145 H14I 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
C142 C146 H14J 109.5 . . ?
C142 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C142 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C142 C147 H14M 109.5 . . ?
C142 C147 H14N 109.5 . . ?
H14M C147 H14N 109.5 . . ?
C142 C147 H14O 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C142 C148 H14P 109.5 . . ?
C142 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C142 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
O151 C151 O152 125.9(16) . . ?
O151 C151 C152 118.0(18) . . ?
O152 C151 C152 115.8(17) . . ?
C155 C152 C153 109.3(14) . . ?
C155 C152 C154 113.3(14) . . ?
C153 C152 C154 107.6(14) . . ?
C155 C152 C151 109.6(13) . . ?
C153 C152 C151 109.6(14) . . ?
C154 C152 C151 107.4(13) . . ?
C152 C153 H15A 109.5 . . ?
C152 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
C152 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
C152 C154 H15D 109.5 . . ?
C152 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C152 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C152 C155 H15G 109.5 . . ?
C152 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C152 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
O161 C161 O162 130(2) . . ?
O161 C161 C162 116(2) . . ?
O162 C161 C162 115(2) . . ?
C166 C162 C168 123(4) . . ?
C166 C162 C165 139(4) . . ?
C168 C162 C165 57(2) . . ?
C166 C162 C164 37(3) . . ?
C168 C162 C164 142(4) . . ?
C165 C162 C164 112.5(17) . . ?
C166 C162 C163 76(3) . . ?
C168 C162 C163 53(2) . . ?
C165 C162 C163 108.8(16) . . ?
C164 C162 C163 111.8(17) . . ?
C166 C162 C161 106(4) . . ?
C168 C162 C161 112(3) . . ?
C165 C162 C161 110.6(16) . . ?
C164 C162 C161 105.7(15) . . ?
C163 C162 C161 107.2(15) . . ?
C166 C162 C167 104(3) . . ?
C168 C162 C167 105(3) . . ?
C165 C162 C167 49(2) . . ?
C164 C162 C167 68(2) . . ?
C163 C162 C167 145(3) . . ?
C161 C162 C167 106(3) . . ?
C162 C163 H16A 109.5 . . ?
C162 C163 H16B 109.5 . . ?
H16A C163 H16B 109.5 . . ?
C162 C163 H16C 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C162 C164 H16D 109.5 . . ?
C162 C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
C162 C164 H16F 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C162 C165 H16G 109.5 . . ?
C162 C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
C162 C165 H16I 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C162 C166 H16J 109.5 . . ?
C162 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
C162 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C162 C167 H16M 109.4 . . ?
C162 C167 H16N 109.5 . . ?
H16M C167 H16N 109.5 . . ?
C162 C167 H16O 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C162 C168 H16P 109.4 . . ?
C162 C168 H16Q 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
C162 C168 H16R 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
C172 C171 H17A 109.5 . . ?
C172 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C172 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C173 C172 C171 141(5) . . ?
C173 C172 H17D 101.7 . . ?
C171 C172 H17D 101.7 . . ?
C173 C172 H17E 101.7 . . ?
C171 C172 H17E 101.6 . . ?
H17D C172 H17E 104.6 . . ?
C172 C173 N12 135(4) . . ?
C172 C173 H17F 103.4 . . ?
N12 C173 H17F 103.4 . . ?
C172 C173 H17G 103.4 . . ?
N12 C173 H17G 103.4 . . ?
H17F C173 H17G 105.2 . . ?
C175 C174 N12 142(4) . . ?
C175 C174 H17H 101.6 . . ?
N12 C174 H17H 101.6 . . ?
C175 C174 H17I 101.6 . . ?
N12 C174 H17I 101.6 . . ?
H17H C174 H17I 104.6 . . ?
C174 C175 C176 143(5) . . ?
C174 C175 H17L 101.4 . . ?
C176 C175 H17L 101.4 . . ?
C174 C175 H17M 101.3 . . ?
C176 C175 H17M 101.3 . . ?
H17L C175 H17M 104.6 . . ?
C175 C176 H17P 109.5 . . ?
C175 C176 H17Q 109.5 . . ?
H17P C176 H17Q 109.5 . . ?
C175 C176 H17R 109.5 . . ?
H17P C176 H17R 109.5 . . ?
H17Q C176 H17R 109.5 . . ?
O212 C211 O211 116(3) . . ?
O212 C211 C212 122(3) . . ?
O211 C211 C212 118(3) . . ?
C216 C212 C213 127(3) . . ?
C216 C212 C211 119(3) . . ?
C213 C212 C211 114(3) . . ?
C214 C213 C212 114(3) . . ?
C214 C213 H213 123 . . ?
C212 C213 H213 123 . . ?
N21 C214 C213 119(3) . . ?
N21 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
N21 C215 C216 120(3) . . ?
N21 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C212 C216 C215 110(3) . . ?
C212 C216 H216 125 . . ?
C215 C216 H216 125 . . ?
O221 C221 O222 128(2) . . ?
O221 C221 C222 116(2) . . ?
O222 C221 C222 113.6(19) . . ?
C223 C222 C224 113.0(15) . . ?
C223 C222 C225 115.1(16) . . ?
C224 C222 C225 103.3(14) . . ?
C223 C222 C221 105.2(14) . . ?
C224 C222 C221 110.1(15) . . ?
C225 C222 C221 110.1(15) . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C222 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C222 C224 H22D 109.5 . . ?
C222 C224 H22E 109.5 . . ?
H22D C224 H22E 109.5 . . ?
C222 C224 H22F 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C222 C225 H22G 109.5 . . ?
C222 C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
C222 C225 H22I 109.5 . . ?
H22G C225 H22I 109.5 . . ?
H22H C225 H22I 109.5 . . ?
O231 C231 O232 129.1(19) . . ?
O231 C231 C232 113(2) . . ?
O232 C231 C232 115.6(19) . . ?
C234 C232 C233 110.2(14) . . ?
C234 C232 C235 110.2(14) . . ?
C233 C232 C235 110.7(14) . . ?
C234 C232 C231 110.1(14) . . ?
C233 C232 C231 106.0(14) . . ?
C235 C232 C231 109.5(14) . . ?
C232 C233 H23D 109.5 . . ?
C232 C233 H23E 109.5 . . ?
H23D C233 H23E 109.5 . . ?
C232 C233 H23F 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
C232 C234 H23G 109.5 . . ?
C232 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C232 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C232 C235 H23J 109.5 . . ?
C232 C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C232 C235 H23L 109.5 . . ?
H23J C235 H23L 109.5 . . ?
H23K C235 H23L 109.5 . . ?
O242 C241 O241 124(2) . . ?
O242 C241 C242 120(2) . . ?
O241 C241 C242 115(2) . . ?
C243 C242 C245 111.1(15) . . ?
C243 C242 C244 111.3(15) . . ?
C245 C242 C244 105.2(14) . . ?
C243 C242 C241 110.2(14) . . ?
C245 C242 C241 110.9(15) . . ?
C244 C242 C241 107.9(13) . . ?
C242 C243 H24D 109.5 . . ?
C242 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C242 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C242 C244 H24G 109.5 . . ?
C242 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C242 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C242 C245 H24J 109.5 . . ?
C242 C245 H24K 109.5 . . ?
H24J C245 H24K 109.5 . . ?
C242 C245 H24L 109.5 . . ?
H24J C245 H24L 109.5 . . ?
H24K C245 H24L 109.5 . . ?
O252 C251 O251 135(2) . . ?
O252 C251 C252 115(2) . . ?
O251 C251 C252 109.3(19) . . ?
C255 C252 C254 106.8(14) . . ?
C255 C252 C253 112.3(14) . . ?
C254 C252 C253 109.9(14) . . ?
C255 C252 C251 109.9(14) . . ?
C254 C252 C251 110.0(14) . . ?
C253 C252 C251 107.9(14) . . ?
C252 C253 H25D 109.5 . . ?
C252 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C252 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C252 C254 H25G 109.5 . . ?
C252 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C252 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C252 C255 H25J 109.5 . . ?
C252 C255 H25K 109.5 . . ?
H25J C255 H25K 109.5 . . ?
C252 C255 H25L 109.5 . . ?
H25J C255 H25L 109.5 . . ?
H25K C255 H25L 109.5 . . ?
O262 C261 O261 128(2) . . ?
O262 C261 C262 120(2) . . ?
O261 C261 C262 112(2) . . ?
C263 C262 C264 108.9(16) . . ?
C263 C262 C265 110.7(16) . . ?
C264 C262 C265 110.5(16) . . ?
C263 C262 C261 109.3(16) . . ?
C264 C262 C261 111.3(15) . . ?
C265 C262 C261 106.1(15) . . ?
C262 C263 H26A 109.5 . . ?
C262 C263 H26B 109.5 . . ?
H26A C263 H26B 109.5 . . ?
C262 C263 H26C 109.5 . . ?
H26A C263 H26C 109.5 . . ?
H26B C263 H26C 109.5 . . ?
C262 C264 H26D 109.5 . . ?
C262 C264 H26E 109.5 . . ?
H26D C264 H26E 109.5 . . ?
C262 C264 H26F 109.5 . . ?
H26D C264 H26F 109.5 . . ?
H26E C264 H26F 109.5 . . ?
C262 C265 H26G 109.5 . . ?
C262 C265 H26H 109.5 . . ?
H26G C265 H26H 109.5 . . ?
C262 C265 H26I 109.5 . . ?
H26G C265 H26I 109.5 . . ?
H26H C265 H26I 109.5 . . ?
O271 C271 O272 123(2) . . ?
O271 C271 C272 117(2) . . ?
O272 C271 C272 117(2) . . ?
C273 C272 C274 113.5(15) . . ?
C273 C272 C275 108.4(15) . . ?
C274 C272 C275 109.6(15) . . ?
C273 C272 C271 108.4(15) . . ?
C274 C272 C271 108.8(14) . . ?
C275 C272 C271 108.1(15) . . ?
C272 C273 H27A 109.5 . . ?
C272 C273 H27B 109.5 . . ?
H27A C273 H27B 109.5 . . ?
C272 C273 H27C 109.5 . . ?
H27A C273 H27C 109.5 . . ?
H27B C273 H27C 109.5 . . ?
C272 C274 H27D 109.5 . . ?
C272 C274 H27E 109.5 . . ?
H27D C274 H27E 109.5 . . ?
C272 C274 H27F 109.5 . . ?
H27D C274 H27F 109.5 . . ?
H27E C274 H27F 109.5 . . ?
C272 C275 H27G 109.5 . . ?
C272 C275 H27H 109.5 . . ?
H27G C275 H27H 109.5 . . ?
C272 C275 H27I 109.5 . . ?
H27G C275 H27I 109.5 . . ?
H27H C275 H27I 109.5 . . ?
O281 C281 O282 123(2) . . ?
O281 C281 C282 121(2) . . ?
O282 C281 C282 112(2) . . ?
C283 C282 C285 114.3(16) . . ?
C283 C282 C284 106.4(15) . . ?
C285 C282 C284 114.4(16) . . ?
C283 C282 C281 109.8(15) . . ?
C285 C282 C281 105.9(15) . . ?
C284 C282 C281 105.7(15) . . ?
C282 C283 H28A 109.5 . . ?
C282 C283 H28B 109.5 . . ?
H28A C283 H28B 109.5 . . ?
C282 C283 H28C 109.5 . . ?
H28A C283 H28C 109.5 . . ?
H28B C283 H28C 109.5 . . ?
C282 C284 H28D 109.5 . . ?
C282 C284 H28E 109.5 . . ?
H28D C284 H28E 109.5 . . ?
C282 C284 H28F 109.5 . . ?
H28D C284 H28F 109.5 . . ?
H28E C284 H28F 109.5 . . ?
C282 C285 H28G 109.5 . . ?
C282 C285 H28H 109.5 . . ?
H28G C285 H28H 109.5 . . ?
C282 C285 H28I 109.5 . . ?
H28G C285 H28I 109.5 . . ?
H28H C285 H28I 109.5 . . ?
O291 C291 O292 125(2) . . ?
O291 C291 C292 128(3) . . ?
O292 C291 C292 107(2) . . ?
C295 C292 C293 111.5(15) . . ?
C295 C292 C294 107.0(15) . . ?
C293 C292 C294 109.1(15) . . ?
C295 C292 C291 111.3(15) . . ?
C293 C292 C291 107.6(14) . . ?
C294 C292 C291 110.4(15) . . ?
C292 C293 H29A 109.5 . . ?
C292 C293 H29B 109.5 . . ?
H29A C293 H29B 109.5 . . ?
C292 C293 H29C 109.5 . . ?
H29A C293 H29C 109.5 . . ?
H29B C293 H29C 109.5 . . ?
C292 C294 H29D 109.5 . . ?
C292 C294 H29E 109.5 . . ?
H29D C294 H29E 109.5 . . ?
C292 C294 H29F 109.5 . . ?
H29D C294 H29F 109.5 . . ?
H29E C294 H29F 109.5 . . ?
C292 C295 H29G 109.5 . . ?
C292 C295 H29H 109.5 . . ?
H29G C295 H29H 109.5 . . ?
C292 C295 H29I 109.5 . . ?
H29G C295 H29I 109.5 . . ?
H29H C295 H29I 109.5 . . ?
O301 C301 O302 124(2) . . ?
O301 C301 C302 115(2) . . ?
O302 C301 C302 120(2) . . ?
C304 C302 C305 109.5(16) . . ?
C304 C302 C303 108.3(16) . . ?
C305 C302 C303 111.2(16) . . ?
C304 C302 C301 109.6(16) . . ?
C305 C302 C301 111.1(16) . . ?
C303 C302 C301 107.0(14) . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C302 C304 H30D 109.5 . . ?
C302 C304 H30E 109.5 . . ?
H30D C304 H30E 109.5 . . ?
C302 C304 H30F 109.5 . . ?
H30D C304 H30F 109.5 . . ?
H30E C304 H30F 109.5 . . ?
C302 C305 H30G 109.5 . . ?
C302 C305 H30H 109.5 . . ?
H30G C305 H30H 109.5 . . ?
C302 C305 H30I 109.5 . . ?
H30G C305 H30I 109.5 . . ?
H30H C305 H30I 109.5 . . ?
O312 C311 O311 124(2) . . ?
O312 C311 C312 127(3) . . ?
O311 C311 C312 109(2) . . ?
C315 C312 C314 113.2(17) . . ?
C315 C312 C313 108.5(16) . . ?
C314 C312 C313 111.3(16) . . ?
C315 C312 C311 108.7(16) . . ?
C314 C312 C311 107.6(15) . . ?
C313 C312 C311 107.4(16) . . ?
C312 C313 H31A 109.5 . . ?
C312 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
C312 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C312 C314 H31D 109.5 . . ?
C312 C314 H31E 109.5 . . ?
H31D C314 H31E 109.5 . . ?
C312 C314 H31F 109.5 . . ?
H31D C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C312 C315 H31G 109.5 . . ?
C312 C315 H31H 109.5 . . ?
H31G C315 H31H 109.5 . . ?
C312 C315 H31I 109.5 . . ?
H31G C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
O322 C321 O321 114(2) . . ?
O322 C321 C322 130(3) . . ?
O321 C321 C322 115(2) . . ?
C324 C322 C325 110.0(16) . . ?
C324 C322 C323 109.0(15) . . ?
C325 C322 C323 110.9(16) . . ?
C324 C322 C321 106.2(15) . . ?
C325 C322 C321 111.8(16) . . ?
C323 C322 C321 108.8(15) . . ?
C322 C323 H32A 109.5 . . ?
C322 C323 H32B 109.5 . . ?
H32A C323 H32B 109.5 . . ?
C322 C323 H32C 109.5 . . ?
H32A C323 H32C 109.5 . . ?
H32B C323 H32C 109.5 . . ?
C322 C324 H32D 109.5 . . ?
C322 C324 H32E 109.5 . . ?
H32D C324 H32E 109.5 . . ?
C322 C324 H32F 109.5 . . ?
H32D C324 H32F 109.5 . . ?
H32E C324 H32F 109.5 . . ?
C322 C325 H32G 109.5 . . ?
C322 C325 H32H 109.5 . . ?
H32G C325 H32H 109.5 . . ?
C322 C325 H32I 109.5 . . ?
H32G C325 H32I 109.5 . . ?
H32H C325 H32I 109.5 . . ?
O332 C331 O331 121(2) . . ?
O332 C331 C332 122(2) . . ?
O331 C331 C332 114(2) . . ?
C334 C332 C333 108.4(13) . . ?
C334 C332 C335 110.3(14) . . ?
C333 C332 C335 112.6(14) . . ?
C334 C332 C331 111.8(14) . . ?
C333 C332 C331 105.5(14) . . ?
C335 C332 C331 108.1(14) . . ?
C332 C333 H33D 109.5 . . ?
C332 C333 H33E 109.5 . . ?
H33D C333 H33E 109.5 . . ?
C332 C333 H33F 109.5 . . ?
H33D C333 H33F 109.5 . . ?
H33E C333 H33F 109.5 . . ?
C332 C334 H33G 109.5 . . ?
C332 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C332 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C332 C335 H33J 109.5 . . ?
C332 C335 H33K 109.5 . . ?
H33J C335 H33K 109.5 . . ?
C332 C335 H33L 109.5 . . ?
H33J C335 H33L 109.5 . . ?
H33K C335 H33L 109.5 . . ?
O342 C341 O341 124(2) . . ?
O342 C341 C342 115(2) . . ?
O341 C341 C342 120(2) . . ?
C343 C342 C345 113.0(14) . . ?
C343 C342 C344 109.5(13) . . ?
C345 C342 C344 111.5(14) . . ?
C343 C342 C341 109.6(14) . . ?
C345 C342 C341 108.3(14) . . ?
C344 C342 C341 104.6(13) . . ?
C342 C343 H34D 109.5 . . ?
C342 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C342 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C342 C344 H34G 109.5 . . ?
C342 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C342 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C342 C345 H34J 109.5 . . ?
C342 C345 H34K 109.5 . . ?
H34J C345 H34K 109.5 . . ?
C342 C345 H34L 109.5 . . ?
H34J C345 H34L 109.5 . . ?
H34K C345 H34L 109.5 . . ?
O352 C351 O351 133(2) . . ?
O352 C351 C352 117(2) . . ?
O351 C351 C352 110(2) . . ?
C353 C352 C354 109.5(15) . . ?
C353 C352 C355 111.9(16) . . ?
C354 C352 C355 108.6(15) . . ?
C353 C352 C351 108.3(15) . . ?
C354 C352 C351 111.8(15) . . ?
C355 C352 C351 106.7(15) . . ?
C352 C353 H35D 109.5 . . ?
C352 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C352 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C352 C354 H35G 109.5 . . ?
C352 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C352 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C352 C355 H35J 109.5 . . ?
C352 C355 H35K 109.5 . . ?
H35J C355 H35K 109.5 . . ?
C352 C355 H35L 109.5 . . ?
H35J C355 H35L 109.5 . . ?
H35K C355 H35L 109.5 . . ?
O362 C361 O361 136(2) . . ?
O362 C361 C362 112(2) . . ?
O361 C361 C362 111(2) . . ?
C365 C362 C363 110.4(14) . . ?
C365 C362 C364 111.8(15) . . ?
C363 C362 C364 107.9(14) . . ?
C365 C362 C361 111.6(14) . . ?
C363 C362 C361 108.8(14) . . ?
C364 C362 C361 106.3(14) . . ?
C362 C363 H36A 109.5 . . ?
C362 C363 H36B 109.5 . . ?
H36A C363 H36B 109.5 . . ?
C362 C363 H36C 109.5 . . ?
H36A C363 H36C 109.5 . . ?
H36B C363 H36C 109.5 . . ?
C362 C364 H36D 109.5 . . ?
C362 C364 H36E 109.5 . . ?
H36D C364 H36E 109.5 . . ?
C362 C364 H36F 109.5 . . ?
H36D C364 H36F 109.5 . . ?
H36E C364 H36F 109.5 . . ?
C362 C365 H36G 109.5 . . ?
C362 C365 H36H 109.5 . . ?
H36G C365 H36H 109.5 . . ?
C362 C365 H36I 109.5 . . ?
H36G C365 H36I 109.5 . . ?
H36H C365 H36I 109.5 . . ?
C372 C371 H37A 109.5 . . ?
C372 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C372 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C373 C372 C371 115(2) . . ?
C373 C372 H37D 108.4 . . ?
C371 C372 H37D 108.4 . . ?
C373 C372 H37E 108.4 . . ?
C371 C372 H37E 108.4 . . ?
H37D C372 H37E 107.5 . . ?
C372 C373 N22 122(2) . . ?
C372 C373 H37F 106.9 . . ?
N22 C373 H37F 106.9 . . ?
C372 C373 H37G 106.9 . . ?
N22 C373 H37G 106.9 . . ?
H37F C373 H37G 106.7 . . ?
N22 C374 C375 126(3) . . ?
N22 C374 H37H 105.7 . . ?
C375 C374 H37H 105.7 . . ?
N22 C374 H37I 105.7 . . ?
C375 C374 H37I 105.7 . . ?
H37H C374 H37I 106.1 . . ?
C374 C375 C376 128(3) . . ?
C374 C375 H37J 105.2 . . ?
C376 C375 H37J 105.2 . . ?
C374 C375 H37K 105.2 . . ?
C376 C375 H37K 105.2 . . ?
H37J C375 H37K 106 . . ?
C375 C376 H37L 109.5 . . ?
C375 C376 H37M 109.5 . . ?
H37L C376 H37M 109.5 . . ?
C375 C376 H37N 109.5 . . ?
H37L C376 H37N 109.5 . . ?
H37M C376 H37N 109.5 . . ?
O184 Cu1 N11 90.9(8) . . ?
O184 Cu1 N21 89.8(8) . . ?
N11 Cu1 N21 176.3(10) . . ?
O184 Cu1 O183 155.5(9) . . ?
N11 Cu1 O183 92.0(7) . . ?
N21 Cu1 O183 88.9(7) . . ?
O421 Cr41 O552 89.3(7) . . ?
O421 Cr41 F48 178.7(6) . . ?
O552 Cr41 F48 89.6(5) . . ?
O421 Cr41 O562 88.1(7) . . ?
O552 Cr41 O562 91.8(6) . . ?
F48 Cr41 O562 92.7(5) . . ?
O421 Cr41 F41 93.1(6) . . ?
O552 Cr41 F41 90.7(6) . . ?
F48 Cr41 F41 86.2(5) . . ?
O562 Cr41 F41 177.2(6) . . ?
O421 Cr41 O411 96.8(6) . . ?
O552 Cr41 O411 173.8(6) . . ?
F48 Cr41 O411 84.3(5) . . ?
O562 Cr41 O411 87.4(6) . . ?
F41 Cr41 O411 90.0(6) . . ?
F41 Cr42 O422 94.2(6) . . ?
F41 Cr42 F42 85.1(5) . . ?
O422 Cr42 F42 177.3(6) . . ?
F41 Cr42 O441 176.3(6) . . ?
O422 Cr42 O441 88.5(6) . . ?
F42 Cr42 O441 92.2(6) . . ?
F41 Cr42 O431 92.6(5) . . ?
O422 Cr42 O431 88.6(6) . . ?
F42 Cr42 O431 88.8(6) . . ?
O441 Cr42 O431 89.9(6) . . ?
F41 Cr42 O412 87.9(6) . . ?
O422 Cr42 O412 97.0(6) . . ?
F42 Cr42 O412 85.6(6) . . ?
O441 Cr42 O412 89.3(6) . . ?
O431 Cr42 O412 174.3(7) . . ?
F42 Cr43 O461 176.9(6) . . ?
F42 Cr43 F43 87.2(5) . . ?
O461 Cr43 F43 90.7(6) . . ?
F42 Cr43 O432 91.2(6) . . ?
O461 Cr43 O432 86.5(7) . . ?
F43 Cr43 O432 89.7(6) . . ?
F42 Cr43 O442 93.1(6) . . ?
O461 Cr43 O442 89.0(7) . . ?
F43 Cr43 O442 178.1(6) . . ?
O432 Cr43 O442 92.1(6) . . ?
F42 Cr43 O451 90.6(6) . . ?
O461 Cr43 O451 91.6(7) . . ?
F43 Cr43 O451 90.7(6) . . ?
O432 Cr43 O451 178.1(7) . . ?
O442 Cr43 O451 87.5(6) . . ?
F43 Cr44 F44 88.1(5) . . ?
F43 Cr44 O471 88.6(7) . . ?
F44 Cr44 O471 93.0(6) . . ?
F43 Cr44 O462 92.2(6) . . ?
F44 Cr44 O462 179.4(6) . . ?
O471 Cr44 O462 87.6(7) . . ?
F43 Cr44 O481 179.4(7) . . ?
F44 Cr44 O481 92.4(6) . . ?
O471 Cr44 O481 91.1(7) . . ?
O462 Cr44 O481 87.3(7) . . ?
F43 Cr44 O452 91.7(6) . . ?
F44 Cr44 O452 89.8(6) . . ?
O471 Cr44 O452 177.2(7) . . ?
O462 Cr44 O452 89.6(6) . . ?
O481 Cr44 O452 88.6(7) . . ?
F44 Cr45 F45 90.5(5) . . ?
F44 Cr45 O491 177.7(6) . . ?
F45 Cr45 O491 91.3(6) . . ?
F44 Cr45 O501 89.0(5) . . ?
F45 Cr45 O501 91.0(6) . . ?
O491 Cr45 O501 92.4(6) . . ?
F44 Cr45 O472 91.8(5) . . ?
F45 Cr45 O472 90.5(7) . . ?
O491 Cr45 O472 86.8(6) . . ?
O501 Cr45 O472 178.2(7) . . ?
F44 Cr45 O482 95.2(6) . . ?
F45 Cr45 O482 174.0(6) . . ?
O491 Cr45 O482 83.1(7) . . ?
O501 Cr45 O482 87.2(7) . . ?
O472 Cr45 O482 91.1(7) . . ?
F46 Cr46 O492 179.1(7) . . ?
F46 Cr46 F45 87.1(5) . . ?
O492 Cr46 F45 92.8(6) . . ?
F46 Cr46 O511 93.5(6) . . ?
O492 Cr46 O511 86.6(7) . . ?
F45 Cr46 O511 176.9(6) . . ?
F46 Cr46 O502 90.7(6) . . ?
O492 Cr46 O502 88.4(7) . . ?
F45 Cr46 O502 90.4(6) . . ?
O511 Cr46 O502 92.7(7) . . ?
F46 Cr46 O521 92.6(6) . . ?
O492 Cr46 O521 88.3(7) . . ?
F45 Cr46 O521 87.4(6) . . ?
O511 Cr46 O521 89.5(6) . . ?
O502 Cr46 O521 175.9(7) . . ?
O512 Cr47 F47 177.1(7) . . ?
O512 Cr47 O522 91.1(7) . . ?
F47 Cr47 O522 89.0(6) . . ?
O512 Cr47 O541 86.4(7) . . ?
F47 Cr47 O541 90.7(6) . . ?
O522 Cr47 O541 89.0(7) . . ?
O512 Cr47 O531 87.9(7) . . ?
F47 Cr47 O531 92.0(6) . . ?
O522 Cr47 O531 179.0(7) . . ?
O541 Cr47 O531 91.3(7) . . ?
O512 Cr47 F46 95.0(7) . . ?
F47 Cr47 F46 87.9(5) . . ?
O522 Cr47 F46 90.5(6) . . ?
O541 Cr47 F46 178.5(6) . . ?
O531 Cr47 F46 89.2(6) . . ?
F48 Cr48 O542 177.7(6) . . ?
F48 Cr48 F47 86.1(5) . . ?
O542 Cr48 F47 93.3(6) . . ?
F48 Cr48 O561 92.1(5) . . ?
O542 Cr48 O561 88.4(6) . . ?
F47 Cr48 O561 178.0(6) . . ?
F48 Cr48 O551 92.6(6) . . ?
O542 Cr48 O551 89.6(6) . . ?
F47 Cr48 O551 89.4(5) . . ?
O561 Cr48 O551 91.7(6) . . ?
F48 Cr48 O532 89.1(6) . . ?
O542 Cr48 O532 88.7(6) . . ?
F47 Cr48 O532 91.7(5) . . ?
O561 Cr48 O532 87.3(6) . . ?
O551 Cr48 O532 178.1(6) . . ?
F61 Cr61 O621 91.7(6) . . ?
F61 Cr61 F68 88.3(5) . . ?
O621 Cr61 F68 177.9(6) . . ?
F61 Cr61 O752 176.7(5) . . ?
O621 Cr61 O752 87.0(7) . . ?
F68 Cr61 O752 93.1(6) . . ?
F61 Cr61 O762 94.0(6) . . ?
O621 Cr61 O762 91.0(6) . . ?
F68 Cr61 O762 86.9(5) . . ?
O752 Cr61 O762 89.0(6) . . ?
F61 Cr61 O611 90.0(6) . . ?
O621 Cr61 O611 98.8(6) . . ?
F68 Cr61 O611 83.3(6) . . ?
O752 Cr61 O611 87.2(7) . . ?
O762 Cr61 O611 169.2(7) . . ?
O622 Cr62 O641 86.9(6) . . ?
O622 Cr62 F61 92.3(6) . . ?
O641 Cr62 F61 178.9(6) . . ?
O622 Cr62 O631 87.8(6) . . ?
O641 Cr62 O631 89.6(6) . . ?
F61 Cr62 O631 91.1(5) . . ?
O622 Cr62 F62 177.5(6) . . ?
O641 Cr62 F62 95.0(6) . . ?
F61 Cr62 F62 85.8(5) . . ?
O631 Cr62 F62 90.5(6) . . ?
O622 Cr62 O612 93.2(6) . . ?
O641 Cr62 O612 89.4(7) . . ?
F61 Cr62 O612 89.8(6) . . ?
O631 Cr62 O612 178.5(7) . . ?
F62 Cr62 O612 88.5(6) . . ?
O642 Cr63 F63 179.4(7) . . ?
O642 Cr63 F62 91.8(6) . . ?
F63 Cr63 F62 87.6(5) . . ?
O642 Cr63 O651 90.3(7) . . ?
F63 Cr63 O651 90.3(5) . . ?
F62 Cr63 O651 177.6(6) . . ?
O642 Cr63 O661 88.9(7) . . ?
F63 Cr63 O661 91.0(6) . . ?
F62 Cr63 O661 90.8(6) . . ?
O651 Cr63 O661 88.1(7) . . ?
O642 Cr63 O632 89.5(6) . . ?
F63 Cr63 O632 90.6(5) . . ?
F62 Cr63 O632 90.4(6) . . ?
O651 Cr63 O632 90.7(7) . . ?
O661 Cr63 O632 178.0(7) . . ?
O652 Cr64 F64 177.4(7) . . ?
O652 Cr64 O662 89.3(7) . . ?
F64 Cr64 O662 91.1(6) . . ?
O652 Cr64 F63 95.6(6) . . ?
F64 Cr64 F63 86.9(5) . . ?
O662 Cr64 F63 90.2(6) . . ?
O652 Cr64 O681 87.2(7) . . ?
F64 Cr64 O681 90.3(6) . . ?
O662 Cr64 O681 90.0(7) . . ?
F63 Cr64 O681 177.2(6) . . ?
O652 Cr64 O671 88.7(7) . . ?
F64 Cr64 O671 90.9(6) . . ?
O662 Cr64 O671 178.0(7) . . ?
F63 Cr64 O671 89.6(6) . . ?
O681 Cr64 O671 90.3(7) . . ?
F64 Cr65 O691 178.9(8) . . ?
F64 Cr65 F65 88.0(5) . . ?
O691 Cr65 F65 93.1(6) . . ?
F64 Cr65 O672 91.9(6) . . ?
O691 Cr65 O672 87.8(7) . . ?
F65 Cr65 O672 92.6(7) . . ?
F64 Cr65 O682 92.1(6) . . ?
O691 Cr65 O682 86.9(7) . . ?
F65 Cr65 O682 178.3(7) . . ?
O672 Cr65 O682 89.1(8) . . ?
F64 Cr65 O701 87.5(6) . . ?
O691 Cr65 O701 92.8(6) . . ?
F65 Cr65 O701 88.2(6) . . ?
O672 Cr65 O701 178.9(8) . . ?
O682 Cr65 O701 90.0(7) . . ?
F66 Cr66 F65 89.6(5) . . ?
F66 Cr66 O721 88.7(6) . . ?
F65 Cr66 O721 90.4(6) . . ?
F66 Cr66 O702 90.0(6) . . ?
F65 Cr66 O702 91.4(6) . . ?
O721 Cr66 O702 177.8(8) . . ?
F66 Cr66 O711 93.4(7) . . ?
F65 Cr66 O711 176.4(7) . . ?
O721 Cr66 O711 87.6(7) . . ?
O702 Cr66 O711 90.7(7) . . ?
F66 Cr66 O692 177.1(8) . . ?
F65 Cr66 O692 92.7(7) . . ?
O721 Cr66 O692 89.4(8) . . ?
O702 Cr66 O692 91.8(8) . . ?
O711 Cr66 O692 84.3(8) . . ?
O731 Cr67 O741 90.2(6) . . ?
O731 Cr67 F66 89.9(6) . . ?
O741 Cr67 F66 176.5(6) . . ?
O731 Cr67 O712 89.5(7) . . ?
O741 Cr67 O712 87.1(7) . . ?
F66 Cr67 O712 89.4(6) . . ?
O731 Cr67 F67 93.8(6) . . ?
O741 Cr67 F67 94.6(6) . . ?
F66 Cr67 F67 88.9(5) . . ?
O712 Cr67 F67 176.2(6) . . ?
O731 Cr67 O722 176.6(7) . . ?
O741 Cr67 O722 88.0(7) . . ?
F66 Cr67 O722 91.7(6) . . ?
O712 Cr67 O722 87.5(6) . . ?
F67 Cr67 O722 89.2(6) . . ?
F68 Cr68 O742 178.3(7) . . ?
F68 Cr68 O761 94.7(6) . . ?
O742 Cr68 O761 83.9(7) . . ?
F68 Cr68 F67 87.8(5) . . ?
O742 Cr68 F67 91.4(6) . . ?
O761 Cr68 F67 89.8(6) . . ?
F68 Cr68 O751 90.9(6) . . ?
O742 Cr68 O751 89.9(7) . . ?
O761 Cr68 O751 90.8(7) . . ?
F67 Cr68 O751 178.7(7) . . ?
F68 Cr68 O732 91.3(6) . . ?
O742 Cr68 O732 90.2(6) . . ?
O761 Cr68 O732 173.9(7) . . ?
F67 Cr68 O732 91.4(6) . . ?
O751 Cr68 O732 88.2(6) . . ?
Cr42 F41 Cr41 119.9(5) . . ?
Cr43 F42 Cr42 121.7(6) . . ?
Cr44 F43 Cr43 124.3(7) . . ?
Cr45 F44 Cr44 123.0(6) . . ?
Cr46 F45 Cr45 123.1(6) . . ?
Cr46 F46 Cr47 121.1(6) . . ?
Cr48 F47 Cr47 123.1(6) . . ?
Cr48 F48 Cr41 120.6(6) . . ?
Cr61 F61 Cr62 121.7(5) . . ?
Cr63 F62 Cr62 121.4(6) . . ?
Cr63 F63 Cr64 123.1(6) . . ?
Cr65 F64 Cr64 124.3(7) . . ?
Cr66 F65 Cr65 123.6(6) . . ?
Cr66 F66 Cr67 124.8(6) . . ?
Cr68 F67 Cr67 121.1(6) . . ?
Cr68 F68 Cr61 123.1(7) . . ?
C301 O301 Cr25 137.8(19) . . ?
C301 O302 Cr26 134.3(19) . . ?
C311 O311 Cr26 133.6(18) . . ?
C311 O312 Cr27 138(2) . . ?
C321 O321 Cr26 136.0(17) . . ?
C321 O322 Cr27 146(2) . . ?
C331 O331 Cr27 133.2(15) . . ?
C331 O332 Cr28 140.2(16) . . ?
C341 O341 Cr27 138.7(16) . . ?
C341 O342 Cr28 133.4(16) . . ?
C351 O351 Cr28 130.5(15) . . ?
C351 O352 Cr21 125.2(15) . . ?
C361 O361 Cr28 131.4(16) . . ?
C361 O362 Cr21 125.6(15) . . ?
C411 O411 Cr41 131.8(17) . . ?
C411 O412 Cr42 131.3(18) . . ?
C421 O421 Cr41 128.4(15) . . ?
C421 O422 Cr42 130.3(13) . . ?
C431 O431 Cr42 138.8(18) . . ?
C431 O432 Cr43 132.3(15) . . ?
C441 O441 Cr42 137.7(17) . . ?
C441 O442 Cr43 137.3(16) . . ?
C451 O451 Cr43 134.8(15) . . ?
C451 O452 Cr44 130.2(14) . . ?
C461 O461 Cr43 131.7(16) . . ?
C461 O462 Cr44 134.9(15) . . ?
C471 O471 Cr44 132.4(15) . . ?
C471 O472 Cr45 123.3(14) . . ?
C481 O481 Cr44 124.4(14) . . ?
C481 O482 Cr45 130.6(16) . . ?
C491 O491 Cr45 120.2(14) . . ?
C491 O492 Cr46 126.7(14) . . ?
C501 O501 Cr45 137.2(17) . . ?
C501 O502 Cr46 126.2(17) . . ?
C511 O511 Cr46 132.9(16) . . ?
C511 O512 Cr47 133.9(16) . . ?
C521 O521 Cr46 130.9(13) . . ?
C521 O522 Cr47 133.4(16) . . ?
C531 O531 Cr47 133.7(14) . . ?
C531 O532 Cr48 127.6(13) . . ?
C541 O541 Cr47 130.2(15) . . ?
C541 O542 Cr48 137.6(16) . . ?
C551 O551 Cr48 135.2(15) . . ?
C551 O552 Cr41 127.7(15) . . ?
C561 O561 Cr48 131.2(14) . . ?
C561 O562 Cr41 130.6(13) . . ?
C611 O611 Cr61 131.7(19) . . ?
C611 O612 Cr62 135(2) . . ?
C621 O621 Cr61 131.2(14) . . ?
C621 O622 Cr62 135.7(14) . . ?
C631 O631 Cr62 138.7(16) . . ?
C631 O632 Cr63 130.3(15) . . ?
C641 O641 Cr62 130.6(14) . . ?
C641 O642 Cr63 146.0(16) . . ?
C651 O651 Cr63 127.9(13) . . ?
C651 O652 Cr64 133.6(16) . . ?
C661 O661 Cr63 135.0(14) . . ?
C661 O662 Cr64 128.3(13) . . ?
C671 O671 Cr64 131.2(15) . . ?
C671 O672 Cr65 125.5(16) . . ?
C681 O681 Cr64 131.4(17) . . ?
C681 O682 Cr65 133.3(16) . . ?
C691 O691 Cr65 132.4(15) . . ?
C691 O692 Cr66 130.8(19) . . ?
C701 O701 Cr65 139.2(18) . . ?
C701 O702 Cr66 139.7(19) . . ?
C711 O711 Cr66 129.6(16) . . ?
C711 O712 Cr67 131.7(16) . . ?
C721 O721 Cr66 134.4(18) . . ?
C721 O722 Cr67 132.5(17) . . ?
C731 O731 Cr67 131.9(13) . . ?
C731 O732 Cr68 130.2(14) . . ?
C741 O741 Cr67 129.2(14) . . ?
C741 O742 Cr68 136.0(14) . . ?
C751 O751 Cr68 132.9(17) . . ?
C751 O752 Cr61 129.8(14) . . ?
C761 O761 Cr68 131.1(17) . . ?
C761 O762 Cr61 127.7(14) . . ?
O412 C411 O411 126(3) . . ?
O412 C411 C412 118(3) . . ?
O411 C411 C412 116(3) . . ?
C416 C412 C413 125(3) . . ?
C416 C412 C411 116(3) . . ?
C413 C412 C411 119(3) . . ?
C412 C413 C414 128(3) . . ?
C412 C413 H413 116.1 . . ?
C414 C413 H413 116.1 . . ?
N41 C414 C413 106(3) . . ?
N41 C414 H414 126.8 . . ?
C413 C414 H414 126.8 . . ?
C416 C415 N41 118(3) . . ?
C416 C415 H415 120.9 . . ?
N41 C415 H415 120.9 . . ?
C412 C416 C415 114(3) . . ?
C412 C416 H416 122.8 . . ?
C415 C416 H416 122.8 . . ?
O421 C421 O422 131.9(19) . . ?
O421 C421 C422 115.2(19) . . ?
O422 C421 C422 112.9(19) . . ?
C423 C422 C425 110.3(14) . . ?
C423 C422 C424 113.5(14) . . ?
C425 C422 C424 110.0(14) . . ?
C423 C422 C421 108.4(14) . . ?
C425 C422 C421 105.7(14) . . ?
C424 C422 C421 108.6(14) . . ?
C422 C423 H42C 109.5 . . ?
C422 C423 H42D 109.5 . . ?
H42C C423 H42D 109.5 . . ?
C422 C423 H42E 109.5 . . ?
H42C C423 H42E 109.5 . . ?
H42D C423 H42E 109.5 . . ?
C422 C424 H42F 109.5 . . ?
C422 C424 H42G 109.5 . . ?
H42F C424 H42G 109.5 . . ?
C422 C424 H42H 109.5 . . ?
H42F C424 H42H 109.5 . . ?
H42G C424 H42H 109.5 . . ?
C422 C425 H42I 109.5 . . ?
C422 C425 H42J 109.5 . . ?
H42I C425 H42J 109.5 . . ?
C422 C425 H42K 109.5 . . ?
H42I C425 H42K 109.5 . . ?
H42J C425 H42K 109.5 . . ?
O431 C431 O432 123(2) . . ?
O431 C431 C432 122(2) . . ?
O432 C431 C432 111(2) . . ?
C437 C432 C438 117(3) . . ?
C437 C432 C435 135(4) . . ?
C438 C432 C435 48.1(19) . . ?
C437 C432 C433 53(2) . . ?
C438 C432 C433 147(2) . . ?
C435 C432 C433 113.0(17) . . ?
C437 C432 C434 55(2) . . ?
C438 C432 C434 67.2(18) . . ?
C435 C432 C434 110.0(16) . . ?
C433 C432 C434 107.5(15) . . ?
C437 C432 C431 115(3) . . ?
C438 C432 C431 105(2) . . ?
C435 C432 C431 110.0(16) . . ?
C433 C432 C431 107.3(15) . . ?
C434 C432 C431 108.9(15) . . ?
C437 C432 C436 109(3) . . ?
C438 C432 C436 105(2) . . ?
C435 C432 C436 57(2) . . ?
C433 C432 C436 60.5(17) . . ?
C434 C432 C436 146(2) . . ?
C431 C432 C436 105(2) . . ?
C432 C433 H43D 109.5 . . ?
C432 C433 H43E 109.5 . . ?
H43D C433 H43E 109.5 . . ?
C432 C433 H43F 109.5 . . ?
H43D C433 H43F 109.5 . . ?
H43E C433 H43F 109.5 . . ?
C432 C434 H43G 109.5 . . ?
C432 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C432 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
C432 C435 H43J 109.5 . . ?
C432 C435 H43K 109.5 . . ?
H43J C435 H43K 109.5 . . ?
C432 C435 H43L 109.5 . . ?
H43J C435 H43L 109.5 . . ?
H43K C435 H43L 109.5 . . ?
C432 C436 H43M 109.5 . . ?
C432 C436 H43N 109.5 . . ?
H43M C436 H43N 109.5 . . ?
C432 C436 H43O 109.5 . . ?
H43M C436 H43O 109.5 . . ?
H43N C436 H43O 109.5 . . ?
C432 C437 H43P 109.5 . . ?
C432 C437 H43Q 109.5 . . ?
H43P C437 H43Q 109.5 . . ?
C432 C437 H43R 109.5 . . ?
H43P C437 H43R 109.5 . . ?
H43Q C437 H43R 109.5 . . ?
C432 C438 H43S 109.5 . . ?
C432 C438 H43T 109.5 . . ?
H43S C438 H43T 109.5 . . ?
C432 C438 H43U 109.5 . . ?
H43S C438 H43U 109.5 . . ?
H43T C438 H43U 109.5 . . ?
O441 C441 O442 121(2) . . ?
O441 C441 C442 117(2) . . ?
O442 C441 C442 119(2) . . ?
C446 C442 C447 125(4) . . ?
C446 C442 C445 108(5) . . ?
C447 C442 C445 57(2) . . ?
C446 C442 C444 79(3) . . ?
C447 C442 C444 66(2) . . ?
C445 C442 C444 113.4(18) . . ?
C446 C442 C443 31(4) . . ?
C447 C442 C443 154(3) . . ?
C445 C442 C443 110.8(17) . . ?
C444 C442 C443 105.6(16) . . ?
C446 C442 C441 133(5) . . ?
C447 C442 C441 99(2) . . ?
C445 C442 C441 109.7(16) . . ?
C444 C442 C441 109.6(16) . . ?
C443 C442 C441 107.5(16) . . ?
C446 C442 C448 103(3) . . ?
C447 C442 C448 93(2) . . ?
C445 C442 C448 40(2) . . ?
C444 C442 C448 153(2) . . ?
C443 C442 C448 86(2) . . ?
C441 C442 C448 89(2) . . ?
C442 C443 H44D 109.5 . . ?
C442 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C442 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C442 C444 H44G 109.5 . . ?
C442 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C442 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C442 C445 H44J 109.5 . . ?
C442 C445 H44K 109.5 . . ?
H44J C445 H44K 109.5 . . ?
C442 C445 H44L 109.5 . . ?
H44J C445 H44L 109.5 . . ?
H44K C445 H44L 109.5 . . ?
C442 C446 H44M 109.5 . . ?
C442 C446 H44N 109.5 . . ?
H44M C446 H44N 109.5 . . ?
C442 C446 H44O 109.5 . . ?
H44M C446 H44O 109.5 . . ?
H44N C446 H44O 109.5 . . ?
C442 C447 H44P 109.5 . . ?
C442 C447 H44Q 109.5 . . ?
H44P C447 H44Q 109.5 . . ?
C442 C447 H44R 109.5 . . ?
H44P C447 H44R 109.5 . . ?
H44Q C447 H44R 109.5 . . ?
C442 C448 H44S 109.5 . . ?
C442 C448 H44T 109.5 . . ?
H44S C448 H44T 109.5 . . ?
C442 C448 H44U 109.5 . . ?
H44S C448 H44U 109.5 . . ?
H44T C448 H44U 109.5 . . ?
O451 C451 O452 130(2) . . ?
O451 C451 C452 114(2) . . ?
O452 C451 C452 115.9(19) . . ?
C453 C452 C455 112.1(15) . . ?
C453 C452 C454 110.6(14) . . ?
C455 C452 C454 108.9(14) . . ?
C453 C452 C451 108.8(14) . . ?
C455 C452 C451 110.2(14) . . ?
C454 C452 C451 106.0(14) . . ?
C452 C453 H45D 109.5 . . ?
C452 C453 H45E 109.5 . . ?
H45D C453 H45E 109.5 . . ?
C452 C453 H45F 109.5 . . ?
H45D C453 H45F 109.5 . . ?
H45E C453 H45F 109.5 . . ?
C452 C454 H45G 109.5 . . ?
C452 C454 H45H 109.5 . . ?
H45G C454 H45H 109.5 . . ?
C452 C454 H45I 109.5 . . ?
H45G C454 H45I 109.5 . . ?
H45H C454 H45I 109.5 . . ?
C452 C455 H45J 109.5 . . ?
C452 C455 H45K 109.5 . . ?
H45J C455 H45K 109.5 . . ?
C452 C455 H45L 109.5 . . ?
H45J C455 H45L 109.5 . . ?
H45K C455 H45L 109.5 . . ?
O461 C461 O462 128(2) . . ?
O461 C461 C462 121(2) . . ?
O462 C461 C462 110.4(19) . . ?
C465 C462 C464 110.8(16) . . ?
C465 C462 C463 111.5(16) . . ?
C464 C462 C463 109.4(15) . . ?
C465 C462 C461 110.0(15) . . ?
C464 C462 C461 107.2(14) . . ?
C463 C462 C461 107.8(15) . . ?
C462 C463 H46A 109.5 . . ?
C462 C463 H46B 109.5 . . ?
H46A C463 H46B 109.5 . . ?
C462 C463 H46C 109.5 . . ?
H46A C463 H46C 109.5 . . ?
H46B C463 H46C 109.5 . . ?
C462 C464 H46D 109.5 . . ?
C462 C464 H46E 109.5 . . ?
H46D C464 H46E 109.5 . . ?
C462 C464 H46F 109.5 . . ?
H46D C464 H46F 109.5 . . ?
H46E C464 H46F 109.5 . . ?
C462 C465 H46G 109.5 . . ?
C462 C465 H46H 109.5 . . ?
H46G C465 H46H 109.5 . . ?
C462 C465 H46I 109.5 . . ?
H46G C465 H46I 109.5 . . ?
H46H C465 H46I 109.5 . . ?
O472 C471 O471 130.3(18) . . ?
O472 C471 C472 114.6(18) . . ?
O471 C471 C472 115.1(19) . . ?
C475 C472 C474 113.1(15) . . ?
C475 C472 C473 110.3(15) . . ?
C474 C472 C473 110.2(15) . . ?
C475 C472 C471 109.0(14) . . ?
C474 C472 C471 107.4(14) . . ?
C473 C472 C471 106.7(14) . . ?
C472 C473 H47A 109.5 . . ?
C472 C473 H47B 109.5 . . ?
H47A C473 H47B 109.5 . . ?
C472 C473 H47C 109.5 . . ?
H47A C473 H47C 109.5 . . ?
H47B C473 H47C 109.5 . . ?
C472 C474 H47D 109.5 . . ?
C472 C474 H47E 109.5 . . ?
H47D C474 H47E 109.5 . . ?
C472 C474 H47F 109.5 . . ?
H47D C474 H47F 109.5 . . ?
H47E C474 H47F 109.5 . . ?
C472 C475 H47G 109.5 . . ?
C472 C475 H47H 109.5 . . ?
H47G C475 H47H 109.5 . . ?
C472 C475 H47I 109.5 . . ?
H47G C475 H47I 109.5 . . ?
H47H C475 H47I 109.5 . . ?
O482 C481 O481 132(2) . . ?
O482 C481 C482 118(2) . . ?
O481 C481 C482 109.0(17) . . ?
C483 C482 C484 112.8(15) . . ?
C483 C482 C485 112.2(15) . . ?
C484 C482 C485 108.0(15) . . ?
C483 C482 C481 106.5(14) . . ?
C484 C482 C481 108.6(15) . . ?
C485 C482 C481 108.6(14) . . ?
C482 C483 H48A 109.5 . . ?
C482 C483 H48B 109.5 . . ?
H48A C483 H48B 109.5 . . ?
C482 C483 H48C 109.5 . . ?
H48A C483 H48C 109.5 . . ?
H48B C483 H48C 109.5 . . ?
C482 C484 H48D 109.5 . . ?
C482 C484 H48E 109.5 . . ?
H48D C484 H48E 109.5 . . ?
C482 C484 H48F 109.5 . . ?
H48D C484 H48F 109.5 . . ?
H48E C484 H48F 109.5 . . ?
C482 C485 H48G 109.5 . . ?
C482 C485 H48H 109.5 . . ?
H48G C485 H48H 109.5 . . ?
C482 C485 H48I 109.5 . . ?
H48G C485 H48I 109.5 . . ?
H48H C485 H48I 109.5 . . ?
O491 C491 O492 136.6(19) . . ?
O491 C491 C492 111.9(19) . . ?
O492 C491 C492 108.7(18) . . ?
C493 C492 C495 112.2(15) . . ?
C493 C492 C494 109.5(16) . . ?
C495 C492 C494 110.4(15) . . ?
C493 C492 C491 107.2(15) . . ?
C495 C492 C491 111.4(15) . . ?
C494 C492 C491 105.8(14) . . ?
C492 C493 H49A 109.5 . . ?
C492 C493 H49B 109.5 . . ?
H49A C493 H49B 109.5 . . ?
C492 C493 H49C 109.5 . . ?
H49A C493 H49C 109.5 . . ?
H49B C493 H49C 109.5 . . ?
C492 C494 H49D 109.5 . . ?
C492 C494 H49E 109.5 . . ?
H49D C494 H49E 109.5 . . ?
C492 C494 H49F 109.5 . . ?
H49D C494 H49F 109.5 . . ?
H49E C494 H49F 109.5 . . ?
C492 C495 H49G 109.5 . . ?
C492 C495 H49H 109.5 . . ?
H49G C495 H49H 109.5 . . ?
C492 C495 H49I 109.5 . . ?
H49G C495 H49I 109.5 . . ?
H49H C495 H49I 109.5 . . ?
O501 C501 O502 127(2) . . ?
O501 C501 C502 118(2) . . ?
O502 C501 C502 114(2) . . ?
C505 C502 C504 112.9(17) . . ?
C505 C502 C503 110.3(17) . . ?
C504 C502 C503 106.9(16) . . ?
C505 C502 C501 109.9(16) . . ?
C504 C502 C501 109.0(15) . . ?
C503 C502 C501 107.8(15) . . ?
C502 C503 H50A 109.5 . . ?
C502 C503 H50B 109.5 . . ?
H50A C503 H50B 109.5 . . ?
C502 C503 H50C 109.5 . . ?
H50A C503 H50C 109.5 . . ?
H50B C503 H50C 109.5 . . ?
C502 C504 H50D 109.5 . . ?
C502 C504 H50E 109.5 . . ?
H50D C504 H50E 109.5 . . ?
C502 C504 H50F 109.5 . . ?
H50D C504 H50F 109.5 . . ?
H50E C504 H50F 109.5 . . ?
C502 C505 H50G 109.5 . . ?
C502 C505 H50H 109.5 . . ?
H50G C505 H50H 109.5 . . ?
C502 C505 H50I 109.5 . . ?
H50G C505 H50I 109.5 . . ?
H50H C505 H50I 109.5 . . ?
O511 C511 O512 123(2) . . ?
O511 C511 C512 118(2) . . ?
O512 C511 C512 118(2) . . ?
C514 C512 C513 105.6(15) . . ?
C514 C512 C515 112.4(16) . . ?
C513 C512 C515 111.6(16) . . ?
C514 C512 C511 110.7(16) . . ?
C513 C512 C511 110.2(15) . . ?
C515 C512 C511 106.5(14) . . ?
C512 C513 H51A 109.5 . . ?
C512 C513 H51B 109.5 . . ?
H51A C513 H51B 109.5 . . ?
C512 C513 H51C 109.5 . . ?
H51A C513 H51C 109.5 . . ?
H51B C513 H51C 109.5 . . ?
C512 C514 H51D 109.5 . . ?
C512 C514 H51E 109.5 . . ?
H51D C514 H51E 109.5 . . ?
C512 C514 H51F 109.5 . . ?
H51D C514 H51F 109.5 . . ?
H51E C514 H51F 109.5 . . ?
C512 C515 H51G 109.5 . . ?
C512 C515 H51H 109.5 . . ?
H51G C515 H51H 109.5 . . ?
C512 C515 H51I 109.5 . . ?
H51G C515 H51I 109.5 . . ?
H51H C515 H51I 109.5 . . ?
O522 C521 O521 126.9(19) . . ?
O522 C521 C522 125(2) . . ?
O521 C521 C522 107.1(17) . . ?
C524 C522 C525 112.5(14) . . ?
C524 C522 C523 107.9(14) . . ?
C525 C522 C523 110.0(14) . . ?
C524 C522 C521 109.8(14) . . ?
C525 C522 C521 109.7(14) . . ?
C523 C522 C521 106.8(13) . . ?
C522 C523 H52A 109.5 . . ?
C522 C523 H52B 109.5 . . ?
H52A C523 H52B 109.5 . . ?
C522 C523 H52C 109.5 . . ?
H52A C523 H52C 109.5 . . ?
H52B C523 H52C 109.5 . . ?
C522 C524 H52D 109.5 . . ?
C522 C524 H52E 109.5 . . ?
H52D C524 H52E 109.5 . . ?
C522 C524 H52F 109.5 . . ?
H52D C524 H52F 109.5 . . ?
H52E C524 H52F 109.5 . . ?
C522 C525 H52G 109.5 . . ?
C522 C525 H52H 109.5 . . ?
H52G C525 H52H 109.5 . . ?
C522 C525 H52I 109.5 . . ?
H52G C525 H52I 109.5 . . ?
H52H C525 H52I 109.5 . . ?
O532 C531 O531 129.0(19) . . ?
O532 C531 C532 118.7(18) . . ?
O531 C531 C532 111.9(18) . . ?
C534 C532 C533 107.0(16) . . ?
C534 C532 C535 114.8(16) . . ?
C533 C532 C535 106.5(16) . . ?
C534 C532 C531 110.1(15) . . ?
C533 C532 C531 110.5(17) . . ?
C535 C532 C531 107.8(15) . . ?
C532 C533 H53D 109.5 . . ?
C532 C533 H53E 109.5 . . ?
H53D C533 H53E 109.5 . . ?
C532 C533 H53F 109.5 . . ?
H53D C533 H53F 109.5 . . ?
H53E C533 H53F 109.5 . . ?
C532 C534 H53G 109.5 . . ?
C532 C534 H53H 109.5 . . ?
H53G C534 H53H 109.5 . . ?
C532 C534 H53I 109.5 . . ?
H53G C534 H53I 109.5 . . ?
H53H C534 H53I 109.5 . . ?
C532 C535 H53J 109.5 . . ?
C532 C535 H53K 109.5 . . ?
H53J C535 H53K 109.5 . . ?
C532 C535 H53L 109.5 . . ?
H53J C535 H53L 109.5 . . ?
H53K C535 H53L 109.5 . . ?
O542 C541 O541 123(2) . . ?
O542 C541 C542 127(2) . . ?
O541 C541 C542 109(2) . . ?
C545 C542 C544 108.8(16) . . ?
C545 C542 C543 110.1(16) . . ?
C544 C542 C543 110.3(16) . . ?
C545 C542 C541 110.1(16) . . ?
C544 C542 C541 111.4(16) . . ?
C543 C542 C541 106.1(15) . . ?
C542 C543 H54D 109.5 . . ?
C542 C543 H54E 109.5 . . ?
H54D C543 H54E 109.5 . . ?
C542 C543 H54F 109.5 . . ?
H54D C543 H54F 109.5 . . ?
H54E C543 H54F 109.5 . . ?
C542 C544 H54G 109.5 . . ?
C542 C544 H54H 109.5 . . ?
H54G C544 H54H 109.5 . . ?
C542 C544 H54I 109.5 . . ?
H54G C544 H54I 109.5 . . ?
H54H C544 H54I 109.5 . . ?
C542 C545 H54J 109.5 . . ?
C542 C545 H54K 109.5 . . ?
H54J C545 H54K 109.5 . . ?
C542 C545 H54L 109.5 . . ?
H54J C545 H54L 109.5 . . ?
H54K C545 H54L 109.5 . . ?
O551 C551 O552 129(2) . . ?
O551 C551 C552 114(2) . . ?
O552 C551 C552 117(2) . . ?
C555 C552 C553 110.0(16) . . ?
C555 C552 C554 109.9(15) . . ?
C553 C552 C554 108.9(15) . . ?
C555 C552 C551 110.0(15) . . ?
C553 C552 C551 109.4(15) . . ?
C554 C552 C551 108.7(14) . . ?
C552 C553 H55D 109.5 . . ?
C552 C553 H55E 109.5 . . ?
H55D C553 H55E 109.5 . . ?
C552 C553 H55F 109.5 . . ?
H55D C553 H55F 109.5 . . ?
H55E C553 H55F 109.5 . . ?
C552 C554 H55G 109.5 . . ?
C552 C554 H55H 109.5 . . ?
H55G C554 H55H 109.5 . . ?
C552 C554 H55I 109.5 . . ?
H55G C554 H55I 109.5 . . ?
H55H C554 H55I 109.5 . . ?
C552 C555 H55J 109.5 . . ?
C552 C555 H55K 109.5 . . ?
H55J C555 H55K 109.5 . . ?
C552 C555 H55L 109.5 . . ?
H55J C555 H55L 109.5 . . ?
H55K C555 H55L 109.5 . . ?
O561 C561 O562 129.9(18) . . ?
O561 C561 C562 114.6(18) . . ?
O562 C561 C562 115.5(18) . . ?
C563 C562 C565 109.0(14) . . ?
C563 C562 C564 111.1(15) . . ?
C565 C562 C564 108.0(14) . . ?
C563 C562 C561 109.4(14) . . ?
C565 C562 C561 112.5(15) . . ?
C564 C562 C561 106.9(14) . . ?
C562 C563 H56A 109.5 . . ?
C562 C563 H56B 109.5 . . ?
H56A C563 H56B 109.5 . . ?
C562 C563 H56C 109.5 . . ?
H56A C563 H56C 109.5 . . ?
H56B C563 H56C 109.5 . . ?
C562 C564 H56D 109.5 . . ?
C562 C564 H56E 109.5 . . ?
H56D C564 H56E 109.5 . . ?
C562 C564 H56F 109.5 . . ?
H56D C564 H56F 109.5 . . ?
H56E C564 H56F 109.5 . . ?
C562 C565 H56G 109.5 . . ?
C562 C565 H56H 109.5 . . ?
H56G C565 H56H 109.5 . . ?
C562 C565 H56I 109.5 . . ?
H56G C565 H56I 109.5 . . ?
H56H C565 H56I 109.5 . . ?
C572 C571 H57A 109.5 . . ?
C572 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C572 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C573 C572 C571 143(5) . . ?
C573 C572 H57D 101.3 . . ?
C571 C572 H57D 101.3 . . ?
C573 C572 H57E 101.3 . . ?
C571 C572 H57E 101.3 . . ?
H57D C572 H57E 104.5 . . ?
C572 C573 N42 133(4) . . ?
C572 C573 H57F 103.9 . . ?
N42 C573 H57F 103.9 . . ?
C572 C573 H57G 103.9 . . ?
N42 C573 H57G 103.9 . . ?
H57F C573 H57G 105.4 . . ?
C575 C574 N42 131(3) . . ?
C575 C574 H57H 104.4 . . ?
N42 C574 H57H 104.4 . . ?
C575 C574 H57I 104.4 . . ?
N42 C574 H57I 104.4 . . ?
H57H C574 H57I 105.6 . . ?
C574 C575 C576 141(3) . . ?
C574 C575 H57J 101.7 . . ?
C576 C575 H57J 101.7 . . ?
C574 C575 H57K 101.7 . . ?
C576 C575 H57K 101.7 . . ?
H57J C575 H57K 104.7 . . ?
C575 C576 H57L 109.5 . . ?
C575 C576 H57M 109.5 . . ?
H57L C576 H57M 109.5 . . ?
C575 C576 H57N 109.5 . . ?
H57L C576 H57N 109.5 . . ?
H57M C576 H57N 109.5 . . ?
O612 C611 O611 123(3) . . ?
O612 C611 C612 121(3) . . ?
O611 C611 C612 115(3) . . ?
C613 C612 C616 117(4) . . ?
C613 C612 C611 123(4) . . ?
C616 C612 C611 119(4) . . ?
C612 C613 C614 124(4) . . ?
C612 C613 H613 117.9 . . ?
C614 C613 H613 117.9 . . ?
N61 C614 C613 110(3) . . ?
N61 C614 H614 125.2 . . ?
C613 C614 H614 125.2 . . ?
N61 C615 C616 115(4) . . ?
N61 C615 H615 122.5 . . ?
C616 C615 H615 122.5 . . ?
C612 C616 C615 122(4) . . ?
C612 C616 H616 118.8 . . ?
C615 C616 H616 118.8 . . ?
O622 C621 O621 124.8(18) . . ?
O622 C621 C622 122.7(19) . . ?
O621 C621 C622 112.4(18) . . ?
C625 C622 C624 111.8(14) . . ?
C625 C622 C623 111.2(14) . . ?
C624 C622 C623 109.2(14) . . ?
C625 C622 C621 110.3(14) . . ?
C624 C622 C621 107.2(13) . . ?
C623 C622 C621 107.0(13) . . ?
C622 C623 H62A 109.5 . . ?
C622 C623 H62B 109.5 . . ?
H62A C623 H62B 109.5 . . ?
C622 C623 H62C 109.5 . . ?
H62A C623 H62C 109.5 . . ?
H62B C623 H62C 109.5 . . ?
C622 C624 H62D 109.5 . . ?
C622 C624 H62E 109.5 . . ?
H62D C624 H62E 109.5 . . ?
C622 C624 H62F 109.5 . . ?
H62D C624 H62F 109.5 . . ?
H62E C624 H62F 109.5 . . ?
C622 C625 H62G 109.5 . . ?
C622 C625 H62H 109.5 . . ?
H62G C625 H62H 109.5 . . ?
C622 C625 H62I 109.5 . . ?
H62G C625 H62I 109.5 . . ?
H62H C625 H62I 109.5 . . ?
O631 C631 O632 126(2) . . ?
O631 C631 C632 121(2) . . ?
O632 C631 C632 112(2) . . ?
C635 C632 C634 115.5(16) . . ?
C635 C632 C633 107.8(14) . . ?
C634 C632 C633 109.1(15) . . ?
C635 C632 C631 108.4(14) . . ?
C634 C632 C631 106.4(14) . . ?
C633 C632 C631 109.6(15) . . ?
C632 C633 H63D 109.5 . . ?
C632 C633 H63E 109.5 . . ?
H63D C633 H63E 109.5 . . ?
C632 C633 H63F 109.5 . . ?
H63D C633 H63F 109.5 . . ?
H63E C633 H63F 109.5 . . ?
C632 C634 H63G 109.5 . . ?
C632 C634 H63H 109.5 . . ?
H63G C634 H63H 109.5 . . ?
C632 C634 H63I 109.5 . . ?
H63G C634 H63I 109.5 . . ?
H63H C634 H63I 109.5 . . ?
C632 C635 H63J 109.5 . . ?
C632 C635 H63K 109.5 . . ?
H63J C635 H63K 109.5 . . ?
C632 C635 H63L 109.5 . . ?
H63J C635 H63L 109.5 . . ?
H63K C635 H63L 109.5 . . ?
O642 C641 O641 118.8(18) . . ?
O642 C641 C642 120(2) . . ?
O641 C641 C642 122(2) . . ?
C645 C642 C643 108.1(15) . . ?
C645 C642 C644 113.7(16) . . ?
C643 C642 C644 108.4(15) . . ?
C645 C642 C641 109.6(15) . . ?
C643 C642 C641 107.7(15) . . ?
C644 C642 C641 109.1(14) . . ?
C642 C643 H64D 109.5 . . ?
C642 C643 H64E 109.5 . . ?
H64D C643 H64E 109.5 . . ?
C642 C643 H64F 109.5 . . ?
H64D C643 H64F 109.5 . . ?
H64E C643 H64F 109.5 . . ?
C642 C644 H64G 109.5 . . ?
C642 C644 H64H 109.5 . . ?
H64G C644 H64H 109.5 . . ?
C642 C644 H64I 109.5 . . ?
H64G C644 H64I 109.5 . . ?
H64H C644 H64I 109.5 . . ?
C642 C645 H64J 109.5 . . ?
C642 C645 H64K 109.5 . . ?
H64J C645 H64K 109.5 . . ?
C642 C645 H64L 109.5 . . ?
H64J C645 H64L 109.5 . . ?
H64K C645 H64L 109.5 . . ?
O652 C651 O651 127.2(19) . . ?
O652 C651 C652 124(2) . . ?
O651 C651 C652 109.0(18) . . ?
C654 C652 C653 111.2(14) . . ?
C654 C652 C655 107.8(14) . . ?
C653 C652 C655 110.2(15) . . ?
C654 C652 C651 110.9(15) . . ?
C653 C652 C651 107.6(13) . . ?
C655 C652 C651 109.2(14) . . ?
C652 C653 H65D 109.5 . . ?
C652 C653 H65E 109.5 . . ?
H65D C653 H65E 109.5 . . ?
C652 C653 H65F 109.5 . . ?
H65D C653 H65F 109.5 . . ?
H65E C653 H65F 109.5 . . ?
C652 C654 H65G 109.5 . . ?
C652 C654 H65H 109.5 . . ?
H65G C654 H65H 109.5 . . ?
C652 C654 H65I 109.5 . . ?
H65G C654 H65I 109.5 . . ?
H65H C654 H65I 109.5 . . ?
C652 C655 H65J 109.5 . . ?
C652 C655 H65K 109.5 . . ?
H65J C655 H65K 109.5 . . ?
C652 C655 H65L 109.5 . . ?
H65J C655 H65L 109.5 . . ?
H65K C655 H65L 109.5 . . ?
O661 C661 O662 125.8(17) . . ?
O661 C661 C662 117.2(18) . . ?
O662 C661 C662 117.0(16) . . ?
C665 C662 C663 113.1(14) . . ?
C665 C662 C664 113.8(14) . . ?
C663 C662 C664 104.1(13) . . ?
C665 C662 C661 110.0(13) . . ?
C663 C662 C661 106.6(13) . . ?
C664 C662 C661 108.9(13) . . ?
C662 C663 H66A 109.5 . . ?
C662 C663 H66B 109.5 . . ?
H66A C663 H66B 109.5 . . ?
C662 C663 H66C 109.5 . . ?
H66A C663 H66C 109.5 . . ?
H66B C663 H66C 109.5 . . ?
C662 C664 H66D 109.5 . . ?
C662 C664 H66E 109.5 . . ?
H66D C664 H66E 109.5 . . ?
C662 C664 H66F 109.5 . . ?
H66D C664 H66F 109.5 . . ?
H66E C664 H66F 109.5 . . ?
C662 C665 H66G 109.5 . . ?
C662 C665 H66H 109.5 . . ?
H66G C665 H66H 109.5 . . ?
C662 C665 H66I 109.5 . . ?
H66G C665 H66I 109.5 . . ?
H66H C665 H66I 109.5 . . ?
O672 C671 O671 132(2) . . ?
O672 C671 C672 116(2) . . ?
O671 C671 C672 111.1(19) . . ?
C675 C672 C673 110.3(16) . . ?
C675 C672 C674 107.8(16) . . ?
C673 C672 C674 112.3(16) . . ?
C675 C672 C671 114.7(16) . . ?
C673 C672 C671 106.3(15) . . ?
C674 C672 C671 105.4(15) . . ?
C672 C673 H67A 109.5 . . ?
C672 C673 H67B 109.5 . . ?
H67A C673 H67B 109.5 . . ?
C672 C673 H67C 109.5 . . ?
H67A C673 H67C 109.5 . . ?
H67B C673 H67C 109.5 . . ?
C672 C674 H67D 109.5 . . ?
C672 C674 H67E 109.5 . . ?
H67D C674 H67E 109.5 . . ?
C672 C674 H67F 109.5 . . ?
H67D C674 H67F 109.5 . . ?
H67E C674 H67F 109.5 . . ?
C672 C675 H67G 109.5 . . ?
C672 C675 H67H 109.5 . . ?
H67G C675 H67H 109.5 . . ?
C672 C675 H67I 109.5 . . ?
H67G C675 H67I 109.5 . . ?
H67H C675 H67I 109.5 . . ?
O681 C681 O682 124(2) . . ?
O681 C681 C682 121(2) . . ?
O682 C681 C682 115(2) . . ?
C683 C682 C685 109.0(16) . . ?
C683 C682 C684 109.5(15) . . ?
C685 C682 C684 110.4(16) . . ?
C683 C682 C681 110.8(15) . . ?
C685 C682 C681 108.3(15) . . ?
C684 C682 C681 108.8(15) . . ?
C682 C683 H68A 109.5 . . ?
C682 C683 H68B 109.5 . . ?
H68A C683 H68B 109.5 . . ?
C682 C683 H68C 109.5 . . ?
H68A C683 H68C 109.5 . . ?
H68B C683 H68C 109.5 . . ?
C682 C684 H68D 109.5 . . ?
C682 C684 H68E 109.5 . . ?
H68D C684 H68E 109.5 . . ?
C682 C684 H68F 109.5 . . ?
H68D C684 H68F 109.5 . . ?
H68E C684 H68F 109.5 . . ?
C682 C685 H68G 109.5 . . ?
C682 C685 H68H 109.5 . . ?
H68G C685 H68H 109.5 . . ?
C682 C685 H68I 109.5 . . ?
H68G C685 H68I 109.5 . . ?
H68H C685 H68I 109.5 . . ?
O692 C691 O691 130(2) . . ?
O692 C691 C692 120(2) . . ?
O691 C691 C692 106.6(19) . . ?
C693 C692 C694 110.9(14) . . ?
C693 C692 C695 107.7(14) . . ?
C694 C692 C695 110.5(15) . . ?
C693 C692 C691 109.0(14) . . ?
C694 C692 C691 105.4(14) . . ?
C695 C692 C691 113.3(15) . . ?
C692 C693 H69A 109.5 . . ?
C692 C693 H69B 109.5 . . ?
H69A C693 H69B 109.5 . . ?
C692 C693 H69C 109.5 . . ?
H69A C693 H69C 109.5 . . ?
H69B C693 H69C 109.5 . . ?
C692 C694 H69D 109.5 . . ?
C692 C694 H69E 109.5 . . ?
H69D C694 H69E 109.5 . . ?
C692 C694 H69F 109.5 . . ?
H69D C694 H69F 109.5 . . ?
H69E C694 H69F 109.5 . . ?
C692 C695 H69G 109.5 . . ?
C692 C695 H69H 109.5 . . ?
H69G C695 H69H 109.5 . . ?
C692 C695 H69I 109.5 . . ?
H69G C695 H69I 109.5 . . ?
H69H C695 H69I 109.5 . . ?
O702 C701 O701 116(2) . . ?
O702 C701 C702 123(3) . . ?
O701 C701 C702 121(3) . . ?
C705 C702 C704 108.3(17) . . ?
C705 C702 C703 113.2(17) . . ?
C704 C702 C703 109.5(17) . . ?
C705 C702 C701 111.7(17) . . ?
C704 C702 C701 108.9(16) . . ?
C703 C702 C701 105.2(15) . . ?
C702 C703 H70A 109.5 . . ?
C702 C703 H70B 109.5 . . ?
H70A C703 H70B 109.5 . . ?
C702 C703 H70C 109.5 . . ?
H70A C703 H70C 109.5 . . ?
H70B C703 H70C 109.5 . . ?
C702 C704 H70D 109.5 . . ?
C702 C704 H70E 109.5 . . ?
H70D C704 H70E 109.5 . . ?
C702 C704 H70F 109.5 . . ?
H70D C704 H70F 109.5 . . ?
H70E C704 H70F 109.5 . . ?
C702 C705 H70G 109.5 . . ?
C702 C705 H70H 109.5 . . ?
H70G C705 H70H 109.5 . . ?
C702 C705 H70I 109.5 . . ?
H70G C705 H70I 109.5 . . ?
H70H C705 H70I 109.5 . . ?
O711 C711 O712 128(2) . . ?
O711 C711 C712 115(2) . . ?
O712 C711 C712 116(2) . . ?
C715 C712 C713 113.5(16) . . ?
C715 C712 C714 110.1(16) . . ?
C713 C712 C714 106.1(15) . . ?
C715 C712 C711 111.4(16) . . ?
C713 C712 C711 109.4(15) . . ?
C714 C712 C711 106.0(15) . . ?
C712 C713 H71A 109.5 . . ?
C712 C713 H71B 109.5 . . ?
H71A C713 H71B 109.5 . . ?
C712 C713 H71C 109.5 . . ?
H71A C713 H71C 109.5 . . ?
H71B C713 H71C 109.5 . . ?
C712 C714 H71D 109.5 . . ?
C712 C714 H71E 109.5 . . ?
H71D C714 H71E 109.5 . . ?
C712 C714 H71F 109.5 . . ?
H71D C714 H71F 109.5 . . ?
H71E C714 H71F 109.5 . . ?
C712 C715 H71G 109.5 . . ?
C712 C715 H71H 109.5 . . ?
H71G C715 H71H 109.5 . . ?
C712 C715 H71I 109.5 . . ?
H71G C715 H71I 109.5 . . ?
H71H C715 H71I 109.5 . . ?
O721 C721 O722 124(2) . . ?
O721 C721 C722 120(2) . . ?
O722 C721 C722 115(2) . . ?
C723 C722 C724 106.7(15) . . ?
C723 C722 C725 111.4(16) . . ?
C724 C722 C725 113.0(16) . . ?
C723 C722 C721 110.5(16) . . ?
C724 C722 C721 111.0(16) . . ?
C725 C722 C721 104.4(14) . . ?
C722 C723 H72A 109.5 . . ?
C722 C723 H72B 109.5 . . ?
H72A C723 H72B 109.5 . . ?
C722 C723 H72C 109.5 . . ?
H72A C723 H72C 109.5 . . ?
H72B C723 H72C 109.5 . . ?
C722 C724 H72D 109.5 . . ?
C722 C724 H72E 109.5 . . ?
H72D C724 H72E 109.5 . . ?
C722 C724 H72F 109.5 . . ?
H72D C724 H72F 109.5 . . ?
H72E C724 H72F 109.5 . . ?
C722 C725 H72G 109.5 . . ?
C722 C725 H72H 109.5 . . ?
H72G C725 H72H 109.5 . . ?
C722 C725 H72I 109.5 . . ?
H72G C725 H72I 109.5 . . ?
H72H C725 H72I 109.5 . . ?
O732 C731 O731 132.8(19) . . ?
O732 C731 C732 111.0(19) . . ?
O731 C731 C732 115.7(18) . . ?
C733 C732 C735 108.9(14) . . ?
C733 C732 C734 110.1(14) . . ?
C735 C732 C734 110.2(14) . . ?
C733 C732 C731 110.4(14) . . ?
C735 C732 C731 110.3(14) . . ?
C734 C732 C731 107.0(14) . . ?
C732 C733 H73D 109.5 . . ?
C732 C733 H73E 109.5 . . ?
H73D C733 H73E 109.5 . . ?
C732 C733 H73F 109.5 . . ?
H73D C733 H73F 109.5 . . ?
H73E C733 H73F 109.5 . . ?
C732 C734 H73G 109.5 . . ?
C732 C734 H73H 109.5 . . ?
H73G C734 H73H 109.5 . . ?
C732 C734 H73I 109.5 . . ?
H73G C734 H73I 109.5 . . ?
H73H C734 H73I 109.5 . . ?
C732 C735 H73J 109.5 . . ?
C732 C735 H73K 109.5 . . ?
H73J C735 H73K 109.5 . . ?
C732 C735 H73L 109.5 . . ?
H73J C735 H73L 109.5 . . ?
H73K C735 H73L 109.5 . . ?
O742 C741 O741 130.4(19) . . ?
O742 C741 C742 115.2(17) . . ?
O741 C741 C742 114.4(18) . . ?
C743 C742 C744 110.5(15) . . ?
C743 C742 C745 112.1(15) . . ?
C744 C742 C745 109.6(14) . . ?
C743 C742 C741 105.5(14) . . ?
C744 C742 C741 108.3(14) . . ?
C745 C742 C741 110.8(14) . . ?
C742 C743 H74D 109.5 . . ?
C742 C743 H74E 109.5 . . ?
H74D C743 H74E 109.5 . . ?
C742 C743 H74F 109.5 . . ?
H74D C743 H74F 109.5 . . ?
H74E C743 H74F 109.5 . . ?
C742 C744 H74G 109.5 . . ?
C742 C744 H74H 109.5 . . ?
H74G C744 H74H 109.5 . . ?
C742 C744 H74I 109.5 . . ?
H74G C744 H74I 109.5 . . ?
H74H C744 H74I 109.5 . . ?
C742 C745 H74J 109.5 . . ?
C742 C745 H74K 109.5 . . ?
H74J C745 H74K 109.5 . . ?
C742 C745 H74L 109.5 . . ?
H74J C745 H74L 109.5 . . ?
H74K C745 H74L 109.5 . . ?
O751 C751 O752 127(2) . . ?
O751 C751 C752 119(2) . . ?
O752 C751 C752 114(2) . . ?
C758 C752 C753 48(2) . . ?
C758 C752 C755 65(2) . . ?
C753 C752 C755 112.2(16) . . ?
C758 C752 C754 132(3) . . ?
C753 C752 C754 108.0(16) . . ?
C755 C752 C754 109.3(16) . . ?
C758 C752 C756 119(3) . . ?
C753 C752 C756 141(3) . . ?
C755 C752 C756 64(2) . . ?
C754 C752 C756 48(2) . . ?
C758 C752 C751 117(3) . . ?
C753 C752 C751 107.9(15) . . ?
C755 C752 C751 109.6(15) . . ?
C754 C752 C751 109.9(15) . . ?
C756 C752 C751 109(3) . . ?
C758 C752 C757 109(3) . . ?
C753 C752 C757 63.5(19) . . ?
C755 C752 C757 150(3) . . ?
C754 C752 C757 52(2) . . ?
C756 C752 C757 100(2) . . ?
C751 C752 C757 99(2) . . ?
C752 C753 H75D 109.5 . . ?
C752 C753 H75E 109.5 . . ?
H75D C753 H75E 109.5 . . ?
C752 C753 H75F 109.5 . . ?
H75D C753 H75F 109.5 . . ?
H75E C753 H75F 109.5 . . ?
C752 C754 H75G 109.5 . . ?
C752 C754 H75H 109.5 . . ?
H75G C754 H75H 109.5 . . ?
C752 C754 H75I 109.5 . . ?
H75G C754 H75I 109.5 . . ?
H75H C754 H75I 109.5 . . ?
C752 C755 H75J 109.5 . . ?
C752 C755 H75K 109.5 . . ?
H75J C755 H75K 109.5 . . ?
C752 C755 H75L 109.5 . . ?
H75J C755 H75L 109.5 . . ?
H75K C755 H75L 109.5 . . ?
C752 C756 H75M 109.5 . . ?
C752 C756 H75N 109.5 . . ?
H75M C756 H75N 109.5 . . ?
C752 C756 H75O 109.5 . . ?
H75M C756 H75O 109.5 . . ?
H75N C756 H75O 109.5 . . ?
C752 C757 H75P 109.5 . . ?
C752 C757 H75Q 109.5 . . ?
H75P C757 H75Q 109.5 . . ?
C752 C757 H75R 109.5 . . ?
H75P C757 H75R 109.5 . . ?
H75Q C757 H75R 109.5 . . ?
C752 C758 H75S 109.5 . . ?
C752 C758 H75T 109.5 . . ?
H75S C758 H75T 109.5 . . ?
C752 C758 H75U 109.5 . . ?
H75S C758 H75U 109.5 . . ?
H75T C758 H75U 109.5 . . ?
O761 C761 O762 132(2) . . ?
O761 C761 C762 119(2) . . ?
O762 C761 C762 108.7(19) . . ?
C763 C762 C764 107.4(14) . . ?
C763 C762 C765 111.2(14) . . ?
C764 C762 C765 113.8(14) . . ?
C763 C762 C761 108.5(14) . . ?
C764 C762 C761 108.7(14) . . ?
C765 C762 C761 107.0(14) . . ?
C762 C763 H76A 109.5 . . ?
C762 C763 H76B 109.5 . . ?
H76A C763 H76B 109.5 . . ?
C762 C763 H76C 109.5 . . ?
H76A C763 H76C 109.5 . . ?
H76B C763 H76C 109.5 . . ?
C762 C764 H76D 109.5 . . ?
C762 C764 H76E 109.5 . . ?
H76D C764 H76E 109.5 . . ?
C762 C764 H76F 109.5 . . ?
H76D C764 H76F 109.5 . . ?
H76E C764 H76F 109.5 . . ?
C762 C765 H76G 109.5 . . ?
C762 C765 H76H 109.5 . . ?
H76G C765 H76H 109.5 . . ?
C762 C765 H76I 109.5 . . ?
H76G C765 H76I 109.5 . . ?
H76H C765 H76I 109.5 . . ?
C772 C771 H77A 109.5 . . ?
C772 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C772 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C771 C772 C773 122(3) . . ?
C771 C772 H77D 106.7 . . ?
C773 C772 H77D 106.7 . . ?
C771 C772 H77E 106.7 . . ?
C773 C772 H77E 106.7 . . ?
H77D C772 H77E 106.6 . . ?
N62 C773 C772 133(3) . . ?
N62 C773 H77F 103.9 . . ?
C772 C773 H77F 103.9 . . ?
N62 C773 H77G 103.9 . . ?
C772 C773 H77G 103.9 . . ?
H77F C773 H77G 105.4 . . ?
C775 C774 N62 127(5) . . ?
C775 C774 H77H 105.6 . . ?
N62 C774 H77H 105.6 . . ?
C775 C774 H77I 105.6 . . ?
N62 C774 H77I 105.6 . . ?
H77H C774 H77I 106.1 . . ?
C774 C775 C776 137(5) . . ?
C774 C775 H77J 103 . . ?
C776 C775 H77J 103 . . ?
C774 C775 H77K 103 . . ?
C776 C775 H77K 103 . . ?
H77J C775 H77K 105.1 . . ?
C775 C776 H77L 109.5 . . ?
C775 C776 H77M 109.5 . . ?
H77L C776 H77M 109.5 . . ?
C775 C776 H77N 109.5 . . ?
H77L C776 H77N 109.5 . . ?
H77M C776 H77N 109.5 . . ?
C942 C941 O941 129(4) . . ?
C942 C941 C943 129(4) . . ?
O941 C941 C943 100(3) . . ?
C941 C942 H94D 109.5 . . ?
C941 C942 H94E 109.5 . . ?
H94D C942 H94E 109.5 . . ?
C941 C942 H94F 109.5 . . ?
H94D C942 H94F 109.5 . . ?
H94E C942 H94F 109.5 . . ?
C941 C943 H94G 109.5 . . ?
C941 C943 H94H 109.5 . . ?
H94G C943 H94H 109.5 . . ?
C941 C943 H94I 109.5 . . ?
H94G C943 H94I 109.5 . . ?
H94H C943 H94I 109.5 . . ?
C615 N61 C614 130(3) . . ?
C615 N61 Cu2 119(3) . . ?
C614 N61 Cu2 110(3) . . ?
C773 N62 C774 132(3) . . ?
C773 N62 H62J 104.3 . . ?
C774 N62 H62J 104.3 . . ?
C773 N62 H62K 104.3 . . ?
C774 N62 H62K 104.3 . . ?
H62J N62 H62K 105.6 . . ?
O182 N181 O183 115(3) . . ?
O182 N181 O181 113(3) . . ?
O183 N181 O181 132(3) . . ?
O186 N182 O185 130(3) . . ?
O186 N182 O184 111(2) . . ?
O185 N182 O184 119(3) . . ?
O591 Cu2 O587 95.8(14) . . ?
O591 Cu2 N41 83(2) . . ?
O587 Cu2 N41 94.7(14) . . ?
O591 Cu2 N61 101(2) . . ?
O587 Cu2 N61 79.0(14) . . ?
N41 Cu2 N61 172.9(12) . . ?
O591 Cu2 O581 91.1(13) . . ?
O587 Cu2 O581 170.2(12) . . ?
N41 Cu2 O581 93.0(8) . . ?
N61 Cu2 O581 92.9(9) . . ?
O591 Cu2 O586 172(2) . . ?
O587 Cu2 O586 85.1(13) . . ?
N41 Cu2 O586 89.6(14) . . ?
N61 Cu2 O586 86.6(14) . . ?
O581 Cu2 O586 88.9(10) . . ?
O591 Cu2 O589 33.0(7) . . ?
O587 Cu2 O589 62.9(9) . . ?
N41 Cu2 O589 84.1(10) . . ?
N61 Cu2 O589 95.8(10) . . ?
O581 Cu2 O589 124.1(9) . . ?
O586 Cu2 O589 146.6(12) . . ?
O591 Cu2 O583 147.8(12) . . ?
O587 Cu2 O583 116.2(12) . . ?
N41 Cu2 O583 90.7(12) . . ?
N61 Cu2 O583 89.2(12) . . ?
O581 Cu2 O583 57.6(7) . . ?
O586 Cu2 O583 31.3(10) . . ?
O589 Cu2 O583 174.6(13) . . ?
O591 Cu2 N583 63.9(10) . . ?
O587 Cu2 N583 31.9(6) . . ?
N41 Cu2 N583 90.2(10) . . ?
N61 Cu2 N583 86.1(10) . . ?
O581 Cu2 N583 154.2(9) . . ?
O586 Cu2 N583 116.8(12) . . ?
O589 Cu2 N583 31.0(4) . . ?
O583 Cu2 N583 148.0(10) . . ?



####################################################################### 
# 
# 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_test
_audit_block_doi                 10.5517/cc127vlr
_database_code_depnum_ccdc_archive 'CCDC 990654'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/srep07423 2014
_audit_update_record             
;
2014-03-07 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-04T10:48:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C184 H318 Cr14 F22 N4 Ni3 O68'
_chemical_formula_weight         4996.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.078(3)
_cell_length_b                   16.6492(7)
_cell_length_c                   30.617(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.154(7)
_cell_angle_gamma                90
_cell_volume                     28561(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7008
_cell_measurement_theta_min      3.142
_cell_measurement_theta_max      65.555

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             10448.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.45632
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_ub_11      -0.0086662
_diffrn_orient_matrix_ub_12      0.0874878
_diffrn_orient_matrix_ub_13      -0.0021426
_diffrn_orient_matrix_ub_21      -0.0054919
_diffrn_orient_matrix_ub_22      0.0014372
_diffrn_orient_matrix_ub_23      -0.0531936
_diffrn_orient_matrix_ub_31      -0.0255164
_diffrn_orient_matrix_ub_32      -0.0299465
_diffrn_orient_matrix_ub_33      -0.0087749
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_av_unetI/netI     0.2699
_diffrn_reflns_number            61380
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         54.215
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.674
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             17451
_reflns_number_gt                9261
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1536P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17408
_refine_ls_number_parameters     1330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2781
_refine_ls_wR_factor_gt          0.2308
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0611(3) 0.8542(8) 0.2138(5) 0.062(3) Uani 1 d . .
C2A C 0.0377(3) 0.8578(12) 0.2235(7) 0.105(6) Uani 1 d . .
C3A C 0.0201(5) 0.801(3) 0.1865(15) 0.33(3) Uani 1 d . .
H3A1 H 0.0265 0.7474 0.1908 0.496 Uiso 1 calc . .
H3A2 H 0.0181 0.8193 0.1556 0.496 Uiso 1 calc . .
H3A3 H 0.005 0.8009 0.1904 0.496 Uiso 1 calc . .
C4A C 0.0283(8) 0.928(2) 0.215(2) 0.44(5) Uani 1 d . .
H4A1 H 0.0267 0.9447 0.1843 0.663 Uiso 1 calc . .
H4A2 H 0.0383 0.9657 0.2376 0.663 Uiso 1 calc . .
H4A3 H 0.0128 0.927 0.2178 0.663 Uiso 1 calc . .
C5A C 0.0410(4) 0.822(2) 0.2699(10) 0.237(19) Uani 1 d . .
H5A1 H 0.0473 0.7686 0.2714 0.356 Uiso 1 calc . .
H5A2 H 0.0259 0.82 0.2741 0.356 Uiso 1 calc . .
H5A3 H 0.052 0.8543 0.2941 0.356 Uiso 1 calc . .
C6A C 0.1231(2) 0.9261(8) 0.2495(4) 0.055(3) Uani 1 d . .
C7A C 0.1405(3) 0.9874(8) 0.2832(5) 0.084(5) Uani 1 d . .
C8A C 0.1642(3) 0.9478(11) 0.3082(6) 0.107(6) Uani 1 d . .
H8A1 H 0.1621 0.9037 0.3266 0.16 Uiso 1 calc . .
H8A2 H 0.1751 0.9861 0.3284 0.16 Uiso 1 calc . .
H8A3 H 0.1706 0.9282 0.2857 0.16 Uiso 1 calc . .
C9A C 0.1296(4) 1.0072(14) 0.3204(7) 0.179(12) Uani 1 d . .
H9A1 H 0.1283 0.9588 0.3364 0.268 Uiso 1 calc . .
H9A2 H 0.114 1.0303 0.3055 0.268 Uiso 1 calc . .
H9A3 H 0.1397 1.0448 0.3426 0.268 Uiso 1 calc . .
C10A C 0.1434(6) 1.0561(13) 0.2566(8) 0.25(2) Uani 1 d . .
H10A H 0.1281 1.0807 0.2409 0.379 Uiso 1 calc . .
H10B H 0.1499 1.0387 0.2338 0.379 Uiso 1 calc . .
H10C H 0.154 1.0942 0.2774 0.379 Uiso 1 calc . .
C11A C 0.0787(2) 1.0815(7) 0.1206(4) 0.049(3) Uani 1 d . .
C12A C 0.0663(3) 1.1602(7) 0.1249(5) 0.073(4) Uani 1 d . .
C13A C 0.0419(4) 1.1550(13) 0.0950(15) 0.31(3) Uani 1 d . .
H13A H 0.0349 1.1079 0.1028 0.465 Uiso 1 calc . .
H13B H 0.0408 1.1516 0.063 0.465 Uiso 1 calc . .
H13C H 0.0335 1.2018 0.099 0.465 Uiso 1 calc . .
C14A C 0.0686(7) 1.1725(13) 0.1754(10) 0.25(2) Uani 1 d . .
H14A H 0.0852 1.1777 0.1947 0.381 Uiso 1 calc . .
H14B H 0.0619 1.1272 0.1856 0.381 Uiso 1 calc . .
H14C H 0.0602 1.2204 0.1778 0.381 Uiso 1 calc . .
C15A C 0.0779(4) 1.2307(9) 0.1151(8) 0.122(7) Uani 1 d . .
H15A H 0.0944 1.2309 0.1351 0.183 Uiso 1 calc . .
H15B H 0.0703 1.2782 0.1207 0.183 Uiso 1 calc . .
H15C H 0.0767 1.2296 0.0829 0.183 Uiso 1 calc . .
C16A C 0.0621(2) 0.9035(8) 0.0534(4) 0.056(3) Uani 1 d . .
C17A C 0.0398(3) 0.8746(8) 0.0130(5) 0.081(4) Uani 1 d . .
C18A C 0.0483(4) 0.8606(12) -0.0318(6) 0.129(7) Uani 1 d . .
H18A H 0.0544 0.91 -0.0391 0.194 Uiso 1 calc . .
H18B H 0.0349 0.8432 -0.0584 0.194 Uiso 1 calc . .
H18C H 0.0606 0.8203 -0.024 0.194 Uiso 1 calc . .
C19A C 0.0311(4) 0.7986(10) 0.0210(6) 0.129(8) Uani 1 d . .
H19A H 0.0441 0.7609 0.0314 0.194 Uiso 1 calc . .
H19B H 0.0192 0.7797 -0.0075 0.194 Uiso 1 calc . .
H19C H 0.0242 0.804 0.0446 0.194 Uiso 1 calc . .
C20A C 0.0238(4) 0.9420(13) -0.0027(10) 0.194(14) Uani 1 d . .
H20A H 0.0325 0.9879 -0.0068 0.291 Uiso 1 calc . .
H20B H 0.0168 0.9539 0.0202 0.291 Uiso 1 calc . .
H20C H 0.0115 0.9289 -0.032 0.291 Uiso 1 calc . .
C21A C 0.1042(2) 1.0536(7) -0.0174(4) 0.052(3) Uani 1 d . .
C22A C 0.0911(3) 1.1141(7) -0.0563(4) 0.066(4) Uani 1 d . .
C23A C 0.0963(4) 1.0988(9) -0.1001(4) 0.111(7) Uani 1 d . .
H23A H 0.1131 1.1042 -0.0934 0.167 Uiso 1 calc . .
H23B H 0.0878 1.137 -0.1237 0.167 Uiso 1 calc . .
H23C H 0.0913 1.0454 -0.1112 0.167 Uiso 1 calc . .
C24A C 0.0989(3) 1.1976(8) -0.0365(5) 0.085(5) Uani 1 d . .
H24A H 0.1157 1.2042 -0.0304 0.127 Uiso 1 calc . .
H24B H 0.096 1.204 -0.0078 0.127 Uiso 1 calc . .
H24C H 0.0901 1.2372 -0.0587 0.127 Uiso 1 calc . .
C25A C 0.0651(3) 1.1073(12) -0.0654(7) 0.132(7) Uani 1 d . .
H25A H 0.0622 1.1176 -0.037 0.198 Uiso 1 calc . .
H25B H 0.0597 1.0541 -0.0763 0.198 Uiso 1 calc . .
H25C H 0.0565 1.1458 -0.0888 0.198 Uiso 1 calc . .
C26A C 0.1564(2) 1.0444(6) 0.0932(4) 0.052(3) Uani 1 d . .
C27A C 0.1781(3) 1.0921(8) 0.1212(5) 0.074(4) Uani 1 d . .
C28A C 0.2006(3) 1.0352(13) 0.1328(7) 0.123(6) Uani 1 d . .
H28A H 0.2011 1.0132 0.1042 0.185 Uiso 1 calc . .
H28B H 0.1994 0.9924 0.1528 0.185 Uiso 1 calc . .
H28C H 0.2148 1.0655 0.1483 0.185 Uiso 1 calc . .
C29A C 0.1836(5) 1.1550(11) 0.0880(8) 0.156(9) Uani 1 d . .
H29A H 0.185 1.1276 0.0615 0.234 Uiso 1 calc . .
H29B H 0.1982 1.1823 0.1048 0.234 Uiso 1 calc . .
H29C H 0.1708 1.1933 0.0774 0.234 Uiso 1 calc . .
C30A C 0.1761(4) 1.1264(15) 0.1633(8) 0.166(11) Uani 1 d . .
H30A H 0.1903 1.1562 0.18 0.249 Uiso 1 calc . .
H30B H 0.1741 1.0841 0.1829 0.249 Uiso 1 calc . .
H30C H 0.1626 1.1617 0.1548 0.249 Uiso 1 calc . .
C31A C 0.1803(2) 0.9260(7) -0.0156(4) 0.047(3) Uani 1 d . .
C32A C 0.1949(3) 0.9808(7) -0.0357(4) 0.064(4) Uani 1 d . .
C33A C 0.1800(3) 1.0526(7) -0.0599(5) 0.078(4) Uani 1 d . .
H33A H 0.1758 1.0833 -0.0375 0.117 Uiso 1 calc . .
H33B H 0.1657 1.0343 -0.0842 0.117 Uiso 1 calc . .
H33C H 0.189 1.0855 -0.0731 0.117 Uiso 1 calc . .
C34A C 0.2168(3) 1.0094(8) 0.0058(5) 0.082(4) Uani 1 d . .
H34A H 0.2116 1.0401 0.027 0.123 Uiso 1 calc . .
H34B H 0.2266 1.0424 -0.0056 0.123 Uiso 1 calc . .
H34C H 0.2258 0.9637 0.0219 0.123 Uiso 1 calc . .
C35A C 0.2018(3) 0.9326(9) -0.0703(5) 0.087(5) Uani 1 d . .
H35A H 0.211 0.9656 -0.0832 0.131 Uiso 1 calc . .
H35B H 0.1877 0.9143 -0.0949 0.131 Uiso 1 calc . .
H35C H 0.2112 0.8872 -0.0547 0.131 Uiso 1 calc . .
C36A C 0.1301(2) 0.7815(6) -0.0432(4) 0.047(3) Uani 1 d . .
C37A C 0.1133(2) 0.7389(8) -0.0860(4) 0.063(3) Uani 1 d . .
C38A C 0.0879(3) 0.7631(12) -0.0963(6) 0.125(7) Uani 1 d . .
H38A H 0.0833 0.7483 -0.0704 0.187 Uiso 1 calc . .
H38B H 0.0778 0.7363 -0.1241 0.187 Uiso 1 calc . .
H38C H 0.0864 0.8202 -0.1009 0.187 Uiso 1 calc . .
C39A C 0.1213(4) 0.7593(15) -0.1258(5) 0.160(11) Uani 1 d . .
H39A H 0.111 0.7335 -0.1538 0.241 Uiso 1 calc . .
H39B H 0.1374 0.7411 -0.1185 0.241 Uiso 1 calc . .
H39C H 0.1206 0.8164 -0.1303 0.241 Uiso 1 calc . .
C40A C 0.1157(4) 0.6494(11) -0.0767(8) 0.150(9) Uani 1 d . .
H40A H 0.1102 0.6366 -0.0516 0.225 Uiso 1 calc . .
H40B H 0.1321 0.634 -0.068 0.225 Uiso 1 calc . .
H40C H 0.1062 0.6209 -0.1044 0.225 Uiso 1 calc . .
C41A C 0.1973(2) 0.6243(7) 0.0050(4) 0.047(3) Uani 1 d . .
C42A C 0.2070(3) 0.5920(8) -0.0297(4) 0.066(4) Uani 1 d . .
C43A C 0.2294(4) 0.6418(11) -0.0266(9) 0.158(11) Uani 1 d . .
H43A H 0.2359 0.6212 -0.0487 0.238 Uiso 1 calc . .
H43B H 0.2411 0.6379 0.0045 0.238 Uiso 1 calc . .
H43C H 0.2249 0.697 -0.0337 0.238 Uiso 1 calc . .
C44A C 0.1907(4) 0.6108(16) -0.0771(6) 0.184(13) Uani 1 d . .
H44A H 0.1969 0.5895 -0.0994 0.276 Uiso 1 calc . .
H44B H 0.189 0.668 -0.0808 0.276 Uiso 1 calc . .
H44C H 0.1754 0.5872 -0.0821 0.276 Uiso 1 calc . .
C45A C 0.2137(3) 0.5056(8) -0.0210(5) 0.091(5) Uani 1 d . .
H45A H 0.2198 0.4868 -0.0439 0.137 Uiso 1 calc . .
H45B H 0.1998 0.4748 -0.023 0.137 Uiso 1 calc . .
H45C H 0.2256 0.4997 0.0097 0.137 Uiso 1 calc . .
C46A C 0.22038(19) 0.7345(7) 0.1144(3) 0.040(3) Uani 1 d . .
C47A C 0.2449(2) 0.7591(7) 0.1472(4) 0.048(3) Uani 1 d . .
C48A C 0.2488(3) 0.7227(8) 0.1957(4) 0.073(4) Uani 1 d . .
H48A H 0.2643 0.7375 0.2172 0.109 Uiso 1 calc . .
H48B H 0.2476 0.6653 0.1932 0.109 Uiso 1 calc . .
H48C H 0.2368 0.7428 0.2068 0.109 Uiso 1 calc . .
C49A C 0.2483(2) 0.8494(6) 0.1502(4) 0.060(3) Uani 1 d . .
H49A H 0.2641 0.8618 0.1714 0.09 Uiso 1 calc . .
H49B H 0.2368 0.8731 0.1614 0.09 Uiso 1 calc . .
H49C H 0.2461 0.8703 0.1198 0.09 Uiso 1 calc . .
C50A C 0.2623(2) 0.7208(8) 0.1276(5) 0.067(3) Uani 1 d . .
H50A H 0.2783 0.7344 0.1472 0.1 Uiso 1 calc . .
H50B H 0.2591 0.7404 0.0965 0.1 Uiso 1 calc . .
H50C H 0.2604 0.6635 0.1268 0.1 Uiso 1 calc . .
C51A C 0.21349(19) 0.4705(6) 0.1539(4) 0.044(3) Uani 1 d . .
C52A C 0.2341(2) 0.4166(8) 0.1633(4) 0.065(4) Uani 1 d . .
C53A C 0.2542(4) 0.4635(16) 0.1610(13) 0.224(18) Uani 1 d . .
H53A H 0.2678 0.4291 0.167 0.337 Uiso 1 calc . .
H53B H 0.258 0.5054 0.184 0.337 Uiso 1 calc . .
H53C H 0.25 0.4868 0.1304 0.337 Uiso 1 calc . .
C54A C 0.2265(5) 0.3538(15) 0.1211(9) 0.236(18) Uani 1 d . .
H54A H 0.2394 0.3168 0.1252 0.354 Uiso 1 calc . .
H54B H 0.2229 0.382 0.092 0.354 Uiso 1 calc . .
H54C H 0.2126 0.3247 0.1207 0.354 Uiso 1 calc . .
C55A C 0.2403(5) 0.3744(17) 0.2077(7) 0.224(17) Uani 1 d . .
H55A H 0.2538 0.3405 0.2122 0.337 Uiso 1 calc . .
H55B H 0.227 0.3423 0.2076 0.337 Uiso 1 calc . .
H55C H 0.2441 0.4128 0.2328 0.337 Uiso 1 calc . .
C56A C 0.14904(19) 0.4777(6) 0.0853(3) 0.040(3) Uani 1 d . .
C57A C 0.1310(2) 0.4194(7) 0.0577(4) 0.059(3) Uani 1 d . .
C58A C 0.1187(3) 0.4440(9) 0.0074(4) 0.093(5) Uani 1 d . .
H58A H 0.1114 0.4956 0.0062 0.14 Uiso 1 calc . .
H58B H 0.1067 0.4051 -0.0083 0.14 Uiso 1 calc . .
H58C H 0.1302 0.447 -0.0077 0.14 Uiso 1 calc . .
C59A C 0.1424(4) 0.3437(10) 0.0640(10) 0.222(17) Uani 1 d . .
H59A H 0.1311 0.3038 0.0464 0.333 Uiso 1 calc . .
H59B H 0.1481 0.3297 0.0967 0.333 Uiso 1 calc . .
H59C H 0.1555 0.3459 0.0534 0.333 Uiso 1 calc . .
C60A C 0.1111(4) 0.4170(14) 0.0768(6) 0.153(10) Uani 1 d . .
H60A H 0.1032 0.4681 0.072 0.229 Uiso 1 calc . .
H60B H 0.1176 0.4051 0.1097 0.229 Uiso 1 calc . .
H60C H 0.0998 0.3761 0.0608 0.229 Uiso 1 calc . .
C61A C 0.1567(2) 0.4252(6) 0.2406(3) 0.037(2) Uani 1 d . .
C62A C 0.1567(2) 0.3369(6) 0.2535(4) 0.058(3) Uani 1 d . .
C63A C 0.1800(4) 0.2981(10) 0.2571(10) 0.178(12) Uani 1 d . .
H63A H 0.1927 0.3205 0.2833 0.267 Uiso 1 calc . .
H63B H 0.183 0.308 0.2289 0.267 Uiso 1 calc . .
H63C H 0.1791 0.2413 0.2615 0.267 Uiso 1 calc . .
C64A C 0.1534(7) 0.3316(11) 0.2997(8) 0.29(2) Uani 1 d . .
H64A H 0.1662 0.3591 0.3232 0.428 Uiso 1 calc . .
H64B H 0.1533 0.2762 0.3084 0.428 Uiso 1 calc . .
H64C H 0.1385 0.3561 0.2971 0.428 Uiso 1 calc . .
C65A C 0.1386(5) 0.2969(9) 0.2125(7) 0.171(12) Uani 1 d . .
H65A H 0.1427 0.3043 0.1853 0.257 Uiso 1 calc . .
H65B H 0.1232 0.32 0.207 0.257 Uiso 1 calc . .
H65C H 0.1381 0.2405 0.2188 0.257 Uiso 1 calc . .
C66A C 0.1909(2) 0.6115(6) 0.2763(4) 0.040(3) Uani 1 d . .
C67A C 0.2123(2) 0.6330(7) 0.3201(4) 0.057(3) Uani 1 d . .
C68A C 0.2177(3) 0.5622(12) 0.3523(6) 0.169(12) Uani 1 d . .
H68A H 0.2213 0.5165 0.3368 0.254 Uiso 1 calc . .
H68B H 0.2042 0.5504 0.3607 0.254 Uiso 1 calc . .
H68C H 0.2312 0.5742 0.38 0.254 Uiso 1 calc . .
C69A C 0.2341(3) 0.6486(12) 0.3084(5) 0.112(6) Uani 1 d . .
H69A H 0.2313 0.694 0.2878 0.168 Uiso 1 calc . .
H69B H 0.2375 0.6022 0.2932 0.168 Uiso 1 calc . .
H69C H 0.2474 0.6595 0.3366 0.168 Uiso 1 calc . .
C70A C 0.2067(4) 0.7081(16) 0.3395(9) 0.213(15) Uani 1 d . .
H70A H 0.2037 0.7501 0.3166 0.319 Uiso 1 calc . .
H70B H 0.2199 0.7228 0.3671 0.319 Uiso 1 calc . .
H70C H 0.1928 0.7003 0.3474 0.319 Uiso 1 calc . .
C71A C 0.1213(2) 0.6484(8) 0.3136(4) 0.056(3) Uani 1 d . .
C72A C 0.1238(4) 0.6356(9) 0.3649(6) 0.110(7) Uani 1 d . .
C73A C 0.1381(4) 0.7010(13) 0.3936(6) 0.128(7) Uani 1 d . .
H73A H 0.1305 0.7514 0.3824 0.193 Uiso 1 calc . .
H73B H 0.1537 0.7008 0.3916 0.193 Uiso 1 calc . .
H73C H 0.1396 0.6935 0.4256 0.193 Uiso 1 calc . .
C74A C 0.1337(7) 0.5534(13) 0.3792(7) 0.26(2) Uani 1 d . .
H74A H 0.1231 0.5144 0.3589 0.387 Uiso 1 calc . .
H74B H 0.135 0.5435 0.4109 0.387 Uiso 1 calc . .
H74C H 0.1491 0.5493 0.3768 0.387 Uiso 1 calc . .
C75A C 0.0981(4) 0.6412(14) 0.3661(6) 0.142(9) Uani 1 d . .
H75A H 0.0886 0.5977 0.3485 0.214 Uiso 1 calc . .
H75B H 0.091 0.6914 0.3528 0.214 Uiso 1 calc . .
H75C H 0.0989 0.6381 0.398 0.214 Uiso 1 calc . .
C76A C 0.0856(2) 0.6093(6) 0.1827(4) 0.040(3) Uani 1 d . .
C77A C 0.0645(2) 0.5825(6) 0.1418(4) 0.043(3) Uani 1 d . .
C78A C 0.0628(2) 0.5034(7) 0.1260(4) 0.054(3) Uani 1 d . .
H78A H 0.0742 0.4656 0.1422 0.064 Uiso 1 calc . .
C79A C 0.0441(2) 0.4822(7) 0.0866(5) 0.068(4) Uani 1 d . .
H79A H 0.0431 0.4291 0.0767 0.081 Uiso 1 calc . .
C81A C 0.0288(2) 0.6106(7) 0.0770(4) 0.058(3) Uani 1 d . .
H81A H 0.0171 0.6475 0.0605 0.07 Uiso 1 calc . .
C82A C 0.0472(2) 0.6355(7) 0.1166(4) 0.054(3) Uani 1 d . .
H82A H 0.0479 0.6886 0.1264 0.065 Uiso 1 calc . .
C91A C 0.1904(3) 0.8602(10) 0.2096(6) 0.103(5) Uani 1 d . .
H91A H 0.1988 0.8623 0.2428 0.154 Uiso 1 calc . .
H91B H 0.1846 0.9127 0.1982 0.154 Uiso 1 calc . .
H91C H 0.201 0.8419 0.1946 0.154 Uiso 1 calc . .
C92A C 0.1709(3) 0.8064(11) 0.1994(5) 0.104(6) Uani 1 d . .
H92A H 0.161 0.8247 0.2163 0.125 Uiso 1 calc . .
H92B H 0.1773 0.7543 0.2122 0.125 Uiso 1 calc . .
C93A C 0.1555(2) 0.7945(8) 0.1505(4) 0.061(3) Uani 1 d . .
H93A H 0.1493 0.8467 0.1379 0.073 Uiso 1 calc . .
H93B H 0.1656 0.7765 0.1337 0.073 Uiso 1 calc . .
C95A C 0.1207(2) 0.7217(9) 0.0918(4) 0.065(4) Uani 1 d . .
H95A H 0.1144 0.772 0.0761 0.078 Uiso 1 calc . .
H95B H 0.1307 0.6989 0.0763 0.078 Uiso 1 calc . .
C96A C 0.1012(4) 0.6699(12) 0.0836(6) 0.114(6) Uani 1 d . .
H96A H 0.091 0.6937 0.0984 0.137 Uiso 1 calc . .
H96B H 0.1075 0.6205 0.1003 0.137 Uiso 1 calc . .
C97A C 0.0858(3) 0.6470(9) 0.0361(5) 0.085(5) Uani 1 d . .
H97A H 0.0736 0.611 0.0377 0.128 Uiso 1 calc . .
H97B H 0.0951 0.6209 0.0206 0.128 Uiso 1 calc . .
H97C H 0.0785 0.6942 0.0188 0.128 Uiso 1 calc . .
C1B C 0.0443(3) 0.3517(12) -0.0471(6) 0.095(5) Uani 1 d . .
C2B C 0.0330(2) 0.4290(9) -0.0386(5) 0.072(4) Uani 1 d . .
C3B C 0.0345(3) 0.4962(10) -0.0628(5) 0.084(5) Uani 1 d . .
H3B H 0.0434 0.4935 -0.082 0.101 Uiso 1 calc . .
C4B C -0.0232(3) 0.4289(9) 0.0603(5) 0.084(5) Uani 1 d . .
C5B C -0.0269(5) 0.3545(12) 0.0885(7) 0.157(10) Uani 1 d . .
H5B1 H -0.0182 0.3094 0.0834 0.236 Uiso 1 calc . .
H5B2 H -0.0436 0.3415 0.0781 0.236 Uiso 1 calc . .
H5B3 H -0.0212 0.3672 0.1213 0.236 Uiso 1 calc . .
Cr1A Cr 0.10560(3) 0.76040(10) 0.23399(6) 0.0457(5) Uani 0.5 d A 1
Ni1A Ni 0.10560(3) 0.76040(10) 0.23399(6) 0.0457(5) Uani 0.5 d A 2
Cr2A Cr 0.08612(4) 0.91236(11) 0.15455(6) 0.0489(5) Uani 1 d . .
Cr3A Cr 0.10675(3) 0.99765(10) 0.07653(6) 0.0460(5) Uani 1 d . .
Cr4A Cr 0.13894(3) 0.92573(10) 0.01462(6) 0.0424(5) Uani 1 d . .
Cr5A Cr 0.17858(3) 0.77509(10) 0.03149(5) 0.0403(5) Uani 1 d . .
Cr6A Cr 0.18541(3) 0.59725(9) 0.08810(5) 0.0360(4) Uani 1 d . .
Cr7A Cr 0.17567(3) 0.53370(9) 0.18510(5) 0.0372(4) Uani 1 d . .
Cr8A Cr 0.13706(3) 0.58814(10) 0.23795(5) 0.0400(4) Uani 0.5 d A 2
Ni8A Ni 0.13706(3) 0.58814(10) 0.23795(5) 0.0400(4) Uani 0.5 d A 1
F1A F 0.09883(11) 0.8070(3) 0.17078(18) 0.0463(14) Uani 1 d . .
F2A F 0.11114(10) 0.9323(3) 0.13019(18) 0.0458(14) Uani 1 d . .
F3A F 0.11905(11) 0.9104(3) 0.05084(18) 0.0451(14) Uani 1 d . .
F4A F 0.16108(11) 0.8497(3) 0.05407(17) 0.0415(14) Uani 1 d . .
F5A F 0.16706(10) 0.6905(3) 0.06055(16) 0.0379(13) Uani 1 d . .
F6A F 0.17976(10) 0.6182(3) 0.14492(16) 0.0364(13) Uani 1 d . .
F7A F 0.14713(10) 0.5867(3) 0.18215(16) 0.0378(13) Uani 1 d . .
F8A F 0.13168(10) 0.7061(3) 0.22524(18) 0.0433(14) Uani 1 d . .
F1B F 0.0589(2) 0.3213(8) -0.0066(4) 0.149(4) Uani 1 d . .
F2B F 0.0576(3) 0.3629(9) -0.0732(5) 0.177(6) Uani 1 d . .
F3B F 0.0285(3) 0.2952(7) -0.0661(5) 0.170(6) Uani 1 d . .
N80A N 0.02716(18) 0.5343(6) 0.0613(3) 0.056(3) Uani 1 d . .
N94A N 0.1359(2) 0.7410(7) 0.1391(4) 0.077(3) Uani 1 d . .
H94A H 0.1256 0.7615 0.1546 0.093 Uiso 1 calc . .
H94B H 0.1422 0.6904 0.1542 0.093 Uiso 1 calc . .
Ni1B Ni 0 0.5 0 0.0580(7) Uani 1 d . .
O1A O 0.07784(17) 0.8166(5) 0.2408(3) 0.060(2) Uani 1 d . .
O2A O 0.06021(16) 0.8900(5) 0.1766(3) 0.069(2) Uani 1 d . .
O3A O 0.12653(15) 0.8539(5) 0.2607(2) 0.055(2) Uani 1 d . .
O4A O 0.10636(17) 0.9554(4) 0.2145(3) 0.058(2) Uani 1 d . .
O5A O 0.07279(15) 1.0205(5) 0.1379(3) 0.057(2) Uani 1 d . .
O6A O 0.09401(15) 1.0856(4) 0.1022(3) 0.057(2) Uani 1 d . .
O7A O 0.06537(14) 0.8715(5) 0.0924(3) 0.059(2) Uani 1 d . .
O8A O 0.07485(14) 0.9547(5) 0.0441(3) 0.054(2) Uani 1 d . .
O9A O 0.10180(15) 1.0654(4) 0.0218(3) 0.057(2) Uani 1 d . .
O10A O 0.11631(14) 1.0016(4) -0.0261(2) 0.0497(19) Uani 1 d . .
O11A O 0.13930(15) 1.0403(4) 0.1078(2) 0.054(2) Uani 1 d . .
O12A O 0.15682(14) 1.0109(4) 0.0564(3) 0.0509(19) Uani 1 d . .
O13A O 0.15944(15) 0.9453(4) -0.0208(2) 0.052(2) Uani 1 d . .
O14A O 0.19069(14) 0.8629(4) 0.0046(2) 0.0508(19) Uani 1 d . .
O15A O 0.12176(14) 0.8398(4) -0.0278(2) 0.053(2) Uani 1 d . .
O16A O 0.15146(14) 0.7569(4) -0.0270(2) 0.0460(18) Uani 1 d . .
O17A O 0.19639(13) 0.7011(5) 0.0072(2) 0.0497(19) Uani 1 d . .
O18A O 0.19128(14) 0.5773(4) 0.0304(2) 0.0467(18) Uani 1 d . .
O19A O 0.20673(13) 0.7890(4) 0.0895(2) 0.0433(17) Uani 1 d . .
O20A O 0.21473(12) 0.6610(4) 0.1129(2) 0.0397(16) Uani 1 d . .
O21A O 0.20498(14) 0.5044(4) 0.1139(2) 0.0445(18) Uani 1 d . .
O22A O 0.20537(14) 0.4821(4) 0.1862(2) 0.0506(19) Uani 1 d . .
O23A O 0.15661(13) 0.5320(4) 0.0644(2) 0.0405(17) Uani 1 d . .
O24A O 0.15692(13) 0.4699(4) 0.1292(2) 0.0425(17) Uani 1 d . .
O25A O 0.17222(13) 0.4454(4) 0.2228(2) 0.0447(18) Uani 1 d . .
O26A O 0.14161(14) 0.4690(4) 0.2463(2) 0.0485(19) Uani 1 d . .
O27A O 0.19481(13) 0.5944(4) 0.2400(2) 0.0453(18) Uani 1 d . .
O28A O 0.17117(15) 0.6092(4) 0.2810(2) 0.0497(19) Uani 1 d . .
O29A O 0.12717(15) 0.5943(5) 0.2930(2) 0.057(2) Uani 1 d . .
O30A O 0.11294(16) 0.7163(5) 0.2962(2) 0.059(2) Uani 1 d . .
O31A O 0.10380(14) 0.5679(4) 0.1924(2) 0.0482(18) Uani 1 d . .
O32A O 0.08320(13) 0.6740(4) 0.2018(2) 0.0508(19) Uani 1 d . .
O1B O 0.02185(15) 0.4169(5) -0.0111(3) 0.064(2) Uani 1 d . .
O2B O -0.01074(17) 0.4171(5) 0.0363(3) 0.068(2) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A O1A 1.217(16) . ?
C1A O2A 1.267(15) . ?
C1A C2A 1.54(2) . ?
C2A C4A 1.29(3) . ?
C2A C5A 1.49(3) . ?
C2A C3A 1.56(3) . ?
C6A O3A 1.246(14) . ?
C6A O4A 1.274(15) . ?
C6A C7A 1.557(18) . ?
C7A C10A 1.45(2) . ?
C7A C8A 1.50(2) . ?
C7A C9A 1.54(2) . ?
C11A O6A 1.245(13) . ?
C11A O5A 1.253(13) . ?
C11A C12A 1.535(16) . ?
C12A C13A 1.43(3) . ?
C12A C15A 1.45(2) . ?
C12A C14A 1.51(3) . ?
C16A O8A 1.247(14) . ?
C16A O7A 1.256(14) . ?
C16A C17A 1.534(19) . ?
C17A C19A 1.42(2) . ?
C17A C20A 1.44(2) . ?
C17A C18A 1.64(2) . ?
C21A O10A 1.219(13) . ?
C21A O9A 1.275(12) . ?
C21A C22A 1.541(17) . ?
C22A C25A 1.49(2) . ?
C22A C23A 1.506(18) . ?
C22A C24A 1.522(18) . ?
C26A O11A 1.263(14) . ?
C26A O12A 1.265(13) . ?
C26A C27A 1.502(18) . ?
C27A C30A 1.45(2) . ?
C27A C29A 1.57(2) . ?
C27A C28A 1.58(2) . ?
C31A O13A 1.249(14) . ?
C31A O14A 1.262(13) . ?
C31A C32A 1.537(16) . ?
C32A C35A 1.500(17) . ?
C32A C33A 1.515(17) . ?
C32A C34A 1.54(2) . ?
C36A O15A 1.261(12) . ?
C36A O16A 1.264(13) . ?
C36A C37A 1.512(16) . ?
C37A C38A 1.50(2) . ?
C37A C39A 1.50(2) . ?
C37A C40A 1.51(2) . ?
C41A O18A 1.246(12) . ?
C41A O17A 1.283(13) . ?
C41A C42A 1.486(15) . ?
C42A C44A 1.46(2) . ?
C42A C45A 1.491(17) . ?
C42A C43A 1.55(2) . ?
C46A O20A 1.267(12) . ?
C46A O19A 1.275(12) . ?
C46A C47A 1.509(15) . ?
C47A C49A 1.516(15) . ?
C47A C50A 1.520(16) . ?
C47A C48A 1.540(15) . ?
C51A O22A 1.265(12) . ?
C51A O21A 1.277(12) . ?
C51A C52A 1.472(16) . ?
C52A C55A 1.455(19) . ?
C52A C53A 1.46(2) . ?
C52A C54A 1.59(2) . ?
C56A O24A 1.261(11) . ?
C56A O23A 1.283(12) . ?
C56A C57A 1.473(15) . ?
C57A C59A 1.41(2) . ?
C57A C58A 1.503(18) . ?
C57A C60A 1.51(2) . ?
C61A O26A 1.226(12) . ?
C61A O25A 1.281(12) . ?
C61A C62A 1.523(15) . ?
C62A C65A 1.49(2) . ?
C62A C64A 1.503(19) . ?
C62A C63A 1.51(2) . ?
C66A O28A 1.245(13) . ?
C66A O27A 1.249(12) . ?
C66A C67A 1.527(16) . ?
C67A C70A 1.48(2) . ?
C67A C68A 1.494(18) . ?
C67A C69A 1.499(19) . ?
C71A O29A 1.222(13) . ?
C71A O30A 1.273(14) . ?
C71A C72A 1.538(18) . ?
C72A C73A 1.47(2) . ?
C72A C74A 1.49(2) . ?
C72A C75A 1.56(3) . ?
C76A O31A 1.233(12) . ?
C76A O32A 1.260(12) . ?
C76A C77A 1.495(15) . ?
C77A C82A 1.370(15) . ?
C77A C78A 1.393(15) . ?
C78A C79A 1.364(17) . ?
C79A N80A 1.349(15) . ?
C81A N80A 1.349(14) . ?
C81A C82A 1.378(16) . ?
C91A C92A 1.42(2) . ?
C92A C93A 1.46(2) . ?
C93A N94A 1.415(15) . ?
C95A C96A 1.40(2) . ?
C95A N94A 1.443(16) . ?
C96A C97A 1.47(2) . ?
C1B F3B 1.31(2) . ?
C1B F1B 1.333(19) . ?
C1B F2B 1.33(2) . ?
C1B C2B 1.52(2) . ?
C2B O1B 1.265(17) . ?
C2B C3B 1.36(2) . ?
C3B C4B 1.44(2) 5_565 ?
C4B O2B 1.238(18) . ?
C4B C3B 1.44(2) 5_565 ?
C4B C5B 1.57(2) . ?
Cr1A F8A 1.910(6) . ?
Cr1A O30A 1.939(8) . ?
Cr1A O32A 1.973(7) . ?
Cr1A O3A 1.983(8) . ?
Cr1A F1A 1.986(5) . ?
Cr1A O1A 1.988(9) . ?
Cr2A F1A 1.906(6) . ?
Cr2A F2A 1.933(6) . ?
Cr2A O4A 1.936(8) . ?
Cr2A O2A 1.944(9) . ?
Cr2A O5A 1.961(8) . ?
Cr2A O7A 1.982(8) . ?
Cr3A F2A 1.907(6) . ?
Cr3A F3A 1.922(5) . ?
Cr3A O6A 1.944(7) . ?
Cr3A O8A 1.948(9) . ?
Cr3A O9A 1.953(7) . ?
Cr3A O11A 1.973(9) . ?
Cr4A F4A 1.916(5) . ?
Cr4A F3A 1.918(6) . ?
Cr4A O13A 1.940(7) . ?
Cr4A O10A 1.943(7) . ?
Cr4A O12A 1.952(8) . ?
Cr4A O15A 1.957(8) . ?
Cr5A F4A 1.911(5) . ?
Cr5A F5A 1.923(5) . ?
Cr5A O14A 1.944(7) . ?
Cr5A O17A 1.946(7) . ?
Cr5A O16A 1.961(7) . ?
Cr5A O19A 1.975(7) . ?
Cr6A F5A 1.914(5) . ?
Cr6A F6A 1.921(5) . ?
Cr6A O21A 1.930(7) . ?
Cr6A O23A 1.948(7) . ?
Cr6A O18A 1.950(6) . ?
Cr6A O20A 1.959(7) . ?
Cr7A F7A 1.901(6) . ?
Cr7A O25A 1.926(7) . ?
Cr7A F6A 1.942(5) . ?
Cr7A O27A 1.944(7) . ?
Cr7A O22A 1.970(8) . ?
Cr7A O24A 1.983(7) . ?
Cr8A O29A 1.982(7) . ?
Cr8A F8A 2.005(5) . ?
Cr8A O26A 2.006(7) . ?
Cr8A F7A 2.008(5) . ?
Cr8A O31A 2.010(8) . ?
Cr8A O28A 2.027(8) . ?
N80A Ni1B 2.075(9) . ?
Ni1B O2B 2.018(9) . ?
Ni1B O2B 2.018(9) 5_565 ?
Ni1B O1B 2.020(8) . ?
Ni1B O1B 2.020(8) 5_565 ?
Ni1B N80A 2.075(9) 5_565 ?

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
O1A C1A O2A 127.6(12) . . ?
O1A C1A C2A 118.3(13) . . ?
O2A C1A C2A 114.0(14) . . ?
C4A C2A C5A 117(3) . . ?
C4A C2A C1A 111.4(17) . . ?
C5A C2A C1A 110.6(16) . . ?
C4A C2A C3A 106(3) . . ?
C5A C2A C3A 106(2) . . ?
C1A C2A C3A 105.1(16) . . ?
O3A C6A O4A 127.0(11) . . ?
O3A C6A C7A 116.5(13) . . ?
O4A C6A C7A 116.4(12) . . ?
C10A C7A C8A 110.6(19) . . ?
C10A C7A C9A 115(2) . . ?
C8A C7A C9A 107.2(14) . . ?
C10A C7A C6A 109.3(13) . . ?
C8A C7A C6A 109.6(12) . . ?
C9A C7A C6A 105.5(14) . . ?
O6A C11A O5A 127.1(10) . . ?
O6A C11A C12A 116.9(11) . . ?
O5A C11A C12A 116.0(10) . . ?
C13A C12A C15A 112(2) . . ?
C13A C12A C14A 111(2) . . ?
C15A C12A C14A 103.3(17) . . ?
C13A C12A C11A 108.0(13) . . ?
C15A C12A C11A 113.0(12) . . ?
C14A C12A C11A 109.5(14) . . ?
O8A C16A O7A 127.5(12) . . ?
O8A C16A C17A 117.4(11) . . ?
O7A C16A C17A 115.1(12) . . ?
C19A C17A C20A 120.3(18) . . ?
C19A C17A C16A 114.1(13) . . ?
C20A C17A C16A 107.9(12) . . ?
C19A C17A C18A 105.2(14) . . ?
C20A C17A C18A 101.7(17) . . ?
C16A C17A C18A 105.9(13) . . ?
O10A C21A O9A 126.5(11) . . ?
O10A C21A C22A 118.3(10) . . ?
O9A C21A C22A 115.1(10) . . ?
C25A C22A C23A 111.2(14) . . ?
C25A C22A C24A 107.3(14) . . ?
C23A C22A C24A 112.0(12) . . ?
C25A C22A C21A 107.8(12) . . ?
C23A C22A C21A 111.4(11) . . ?
C24A C22A C21A 106.9(10) . . ?
O11A C26A O12A 124.8(11) . . ?
O11A C26A C27A 118.3(11) . . ?
O12A C26A C27A 116.8(11) . . ?
C30A C27A C26A 112.5(12) . . ?
C30A C27A C29A 114.5(15) . . ?
C26A C27A C29A 108.7(13) . . ?
C30A C27A C28A 112.0(16) . . ?
C26A C27A C28A 107.8(11) . . ?
C29A C27A C28A 100.5(14) . . ?
O13A C31A O14A 124.8(10) . . ?
O13A C31A C32A 119.1(11) . . ?
O14A C31A C32A 116.1(11) . . ?
C35A C32A C33A 110.0(10) . . ?
C35A C32A C31A 107.9(10) . . ?
C33A C32A C31A 110.1(11) . . ?
C35A C32A C34A 112.0(12) . . ?
C33A C32A C34A 109.6(11) . . ?
C31A C32A C34A 107.1(10) . . ?
O15A C36A O16A 125.9(11) . . ?
O15A C36A C37A 117.0(11) . . ?
O16A C36A C37A 117.1(10) . . ?
C38A C37A C39A 111.7(14) . . ?
C38A C37A C36A 111.6(11) . . ?
C39A C37A C36A 106.6(12) . . ?
C38A C37A C40A 108.9(15) . . ?
C39A C37A C40A 109.9(15) . . ?
C36A C37A C40A 108.0(12) . . ?
O18A C41A O17A 124.6(9) . . ?
O18A C41A C42A 119.7(10) . . ?
O17A C41A C42A 115.6(10) . . ?
C44A C42A C41A 109.6(12) . . ?
C44A C42A C45A 115.2(14) . . ?
C41A C42A C45A 111.7(10) . . ?
C44A C42A C43A 101.7(16) . . ?
C41A C42A C43A 108.5(12) . . ?
C45A C42A C43A 109.5(13) . . ?
O20A C46A O19A 124.1(10) . . ?
O20A C46A C47A 118.1(9) . . ?
O19A C46A C47A 117.9(10) . . ?
C46A C47A C49A 112.7(10) . . ?
C46A C47A C50A 105.5(9) . . ?
C49A C47A C50A 110.1(10) . . ?
C46A C47A C48A 108.0(9) . . ?
C49A C47A C48A 111.1(10) . . ?
C50A C47A C48A 109.2(10) . . ?
O22A C51A O21A 123.4(9) . . ?
O22A C51A C52A 118.4(10) . . ?
O21A C51A C52A 118.2(10) . . ?
C55A C52A C53A 111.5(19) . . ?
C55A C52A C51A 112.8(11) . . ?
C53A C52A C51A 108.4(11) . . ?
C55A C52A C54A 110.1(18) . . ?
C53A C52A C54A 108(2) . . ?
C51A C52A C54A 105.6(13) . . ?
O24A C56A O23A 122.7(9) . . ?
O24A C56A C57A 117.4(10) . . ?
O23A C56A C57A 119.9(9) . . ?
C59A C57A C56A 106.9(13) . . ?
C59A C57A C58A 114.8(15) . . ?
C56A C57A C58A 113.3(10) . . ?
C59A C57A C60A 109.4(18) . . ?
C56A C57A C60A 108.5(11) . . ?
C58A C57A C60A 103.8(13) . . ?
O26A C61A O25A 126.5(9) . . ?
O26A C61A C62A 117.8(10) . . ?
O25A C61A C62A 115.7(10) . . ?
C65A C62A C64A 118(2) . . ?
C65A C62A C63A 104.4(16) . . ?
C64A C62A C63A 109.9(18) . . ?
C65A C62A C61A 106.5(10) . . ?
C64A C62A C61A 108.3(11) . . ?
C63A C62A C61A 110.1(11) . . ?
O28A C66A O27A 125.9(10) . . ?
O28A C66A C67A 116.3(10) . . ?
O27A C66A C67A 117.8(10) . . ?
C70A C67A C68A 115.5(17) . . ?
C70A C67A C69A 107.2(16) . . ?
C68A C67A C69A 107.0(14) . . ?
C70A C67A C66A 108.0(12) . . ?
C68A C67A C66A 107.9(10) . . ?
C69A C67A C66A 111.1(10) . . ?
O29A C71A O30A 125.6(9) . . ?
O29A C71A C72A 119.0(12) . . ?
O30A C71A C72A 115.3(11) . . ?
C73A C72A C74A 115(2) . . ?
C73A C72A C71A 109.2(14) . . ?
C74A C72A C71A 108.0(12) . . ?
C73A C72A C75A 108.2(15) . . ?
C74A C72A C75A 110(2) . . ?
C71A C72A C75A 106.4(16) . . ?
O31A C76A O32A 127.5(10) . . ?
O31A C76A C77A 116.4(9) . . ?
O32A C76A C77A 116.0(10) . . ?
C82A C77A C78A 118.0(10) . . ?
C82A C77A C76A 121.5(9) . . ?
C78A C77A C76A 120.4(10) . . ?
C79A C78A C77A 119.0(11) . . ?
N80A C79A C78A 123.5(11) . . ?
N80A C81A C82A 121.9(12) . . ?
C77A C82A C81A 120.4(10) . . ?
C91A C92A C93A 118.6(14) . . ?
N94A C93A C92A 120.1(11) . . ?
C96A C95A N94A 120.4(12) . . ?
C95A C96A C97A 121.9(15) . . ?
F3B C1B F1B 105.4(17) . . ?
F3B C1B F2B 109.2(15) . . ?
F1B C1B F2B 105.8(16) . . ?
F3B C1B C2B 112.8(15) . . ?
F1B C1B C2B 110.3(14) . . ?
F2B C1B C2B 112.8(17) . . ?
O1B C2B C3B 130.2(13) . . ?
O1B C2B C1B 110.8(15) . . ?
C3B C2B C1B 118.7(15) . . ?
C2B C3B C4B 124.0(14) . 5_565 ?
O2B C4B C3B 124.6(15) . 5_565 ?
O2B C4B C5B 115.9(15) . . ?
C3B C4B C5B 119.4(16) 5_565 . ?
F8A Cr1A O30A 92.9(3) . . ?
F8A Cr1A O32A 91.8(3) . . ?
O30A Cr1A O32A 95.0(3) . . ?
F8A Cr1A O3A 90.0(3) . . ?
O30A Cr1A O3A 90.4(3) . . ?
O32A Cr1A O3A 174.2(3) . . ?
F8A Cr1A F1A 86.5(2) . . ?
O30A Cr1A F1A 178.6(3) . . ?
O32A Cr1A F1A 86.3(3) . . ?
O3A Cr1A F1A 88.4(3) . . ?
F8A Cr1A O1A 178.0(3) . . ?
O30A Cr1A O1A 88.7(4) . . ?
O32A Cr1A O1A 87.1(3) . . ?
O3A Cr1A O1A 91.0(3) . . ?
F1A Cr1A O1A 91.9(3) . . ?
F1A Cr2A F2A 88.0(2) . . ?
F1A Cr2A O4A 92.1(3) . . ?
F2A Cr2A O4A 89.5(3) . . ?
F1A Cr2A O2A 91.7(3) . . ?
F2A Cr2A O2A 177.6(3) . . ?
O4A Cr2A O2A 92.8(4) . . ?
F1A Cr2A O5A 179.5(3) . . ?
F2A Cr2A O5A 92.5(3) . . ?
O4A Cr2A O5A 88.0(3) . . ?
O2A Cr2A O5A 87.9(3) . . ?
F1A Cr2A O7A 89.4(3) . . ?
F2A Cr2A O7A 89.8(3) . . ?
O4A Cr2A O7A 178.3(3) . . ?
O2A Cr2A O7A 87.9(4) . . ?
O5A Cr2A O7A 90.5(3) . . ?
F2A Cr3A F3A 88.1(2) . . ?
F2A Cr3A O6A 91.9(3) . . ?
F3A Cr3A O6A 179.5(4) . . ?
F2A Cr3A O8A 92.0(3) . . ?
F3A Cr3A O8A 88.1(3) . . ?
O6A Cr3A O8A 91.4(3) . . ?
F2A Cr3A O9A 179.0(3) . . ?
F3A Cr3A O9A 92.7(3) . . ?
O6A Cr3A O9A 87.2(3) . . ?
O8A Cr3A O9A 87.5(3) . . ?
F2A Cr3A O11A 89.0(3) . . ?
F3A Cr3A O11A 90.6(3) . . ?
O6A Cr3A O11A 89.9(3) . . ?
O8A Cr3A O11A 178.3(3) . . ?
O9A Cr3A O11A 91.5(3) . . ?
F4A Cr4A F3A 89.0(2) . . ?
F4A Cr4A O13A 91.5(3) . . ?
F3A Cr4A O13A 177.8(3) . . ?
F4A Cr4A O10A 179.1(3) . . ?
F3A Cr4A O10A 91.2(3) . . ?
O13A Cr4A O10A 88.3(3) . . ?
F4A Cr4A O12A 88.5(3) . . ?
F3A Cr4A O12A 91.6(3) . . ?
O13A Cr4A O12A 86.2(3) . . ?
O10A Cr4A O12A 92.3(3) . . ?
F4A Cr4A O15A 90.9(3) . . ?
F3A Cr4A O15A 89.8(3) . . ?
O13A Cr4A O15A 92.3(3) . . ?
O10A Cr4A O15A 88.3(3) . . ?
O12A Cr4A O15A 178.4(3) . . ?
F4A Cr5A F5A 88.4(2) . . ?
F4A Cr5A O14A 90.2(3) . . ?
F5A Cr5A O14A 177.6(3) . . ?
F4A Cr5A O17A 178.5(3) . . ?
F5A Cr5A O17A 93.0(3) . . ?
O14A Cr5A O17A 88.4(3) . . ?
F4A Cr5A O16A 92.7(3) . . ?
F5A Cr5A O16A 89.4(3) . . ?
O14A Cr5A O16A 92.5(3) . . ?
O17A Cr5A O16A 86.7(3) . . ?
F4A Cr5A O19A 90.2(3) . . ?
F5A Cr5A O19A 90.2(3) . . ?
O14A Cr5A O19A 87.9(3) . . ?
O17A Cr5A O19A 90.5(3) . . ?
O16A Cr5A O19A 177.2(3) . . ?
F5A Cr6A F6A 89.4(2) . . ?
F5A Cr6A O21A 176.9(3) . . ?
F6A Cr6A O21A 93.2(2) . . ?
F5A Cr6A O23A 89.7(3) . . ?
F6A Cr6A O23A 90.9(2) . . ?
O21A Cr6A O23A 92.0(3) . . ?
F5A Cr6A O18A 90.2(3) . . ?
F6A Cr6A O18A 179.3(3) . . ?
O21A Cr6A O18A 87.2(3) . . ?
O23A Cr6A O18A 89.6(3) . . ?
F5A Cr6A O20A 91.5(3) . . ?
F6A Cr6A O20A 88.8(2) . . ?
O21A Cr6A O20A 86.9(3) . . ?
O23A Cr6A O20A 178.8(3) . . ?
O18A Cr6A O20A 90.7(3) . . ?
F7A Cr7A O25A 95.3(3) . . ?
F7A Cr7A F6A 87.3(2) . . ?
O25A Cr7A F6A 176.6(3) . . ?
F7A Cr7A O27A 92.4(3) . . ?
O25A Cr7A O27A 92.1(3) . . ?
F6A Cr7A O27A 90.0(2) . . ?
F7A Cr7A O22A 177.6(3) . . ?
O25A Cr7A O22A 87.1(3) . . ?
F6A Cr7A O22A 90.4(3) . . ?
O27A Cr7A O22A 87.8(3) . . ?
F7A Cr7A O24A 89.2(3) . . ?
O25A Cr7A O24A 87.6(3) . . ?
F6A Cr7A O24A 90.2(2) . . ?
O27A Cr7A O24A 178.4(3) . . ?
O22A Cr7A O24A 90.6(3) . . ?
O29A Cr8A F8A 92.1(3) . . ?
O29A Cr8A O26A 90.6(3) . . ?
F8A Cr8A O26A 176.4(3) . . ?
O29A Cr8A F7A 177.7(3) . . ?
F8A Cr8A F7A 85.6(2) . . ?
O26A Cr8A F7A 91.6(2) . . ?
O29A Cr8A O31A 94.1(3) . . ?
F8A Cr8A O31A 88.8(3) . . ?
O26A Cr8A O31A 88.7(3) . . ?
F7A Cr8A O31A 86.4(3) . . ?
O29A Cr8A O28A 88.9(3) . . ?
F8A Cr8A O28A 90.7(3) . . ?
O26A Cr8A O28A 91.6(3) . . ?
F7A Cr8A O28A 90.6(3) . . ?
O31A Cr8A O28A 177.0(3) . . ?
Cr2A F1A Cr1A 122.4(3) . . ?
Cr3A F2A Cr2A 123.0(3) . . ?
Cr4A F3A Cr3A 123.2(3) . . ?
Cr5A F4A Cr4A 123.3(3) . . ?
Cr6A F5A Cr5A 123.5(3) . . ?
Cr6A F6A Cr7A 123.1(3) . . ?
Cr7A F7A Cr8A 120.6(3) . . ?
C81A N80A C79A 117.3(10) . . ?
C81A N80A Ni1B 120.8(9) . . ?
C79A N80A Ni1B 121.9(8) . . ?
C93A N94A C95A 123.9(11) . . ?
O2B Ni1B O2B 180.0(5) . 5_565 ?
O2B Ni1B O1B 88.9(4) . . ?
O2B Ni1B O1B 91.1(4) 5_565 . ?
O2B Ni1B O1B 91.1(4) . 5_565 ?
O2B Ni1B O1B 88.9(4) 5_565 5_565 ?
O1B Ni1B O1B 180 . 5_565 ?
O2B Ni1B N80A 90.4(4) . 5_565 ?
O2B Ni1B N80A 89.6(4) 5_565 5_565 ?
O1B Ni1B N80A 90.3(3) . 5_565 ?
O1B Ni1B N80A 89.7(3) 5_565 5_565 ?
O2B Ni1B N80A 89.6(4) . . ?
O2B Ni1B N80A 90.4(4) 5_565 . ?
O1B Ni1B N80A 89.7(3) . . ?
O1B Ni1B N80A 90.3(3) 5_565 . ?
N80A Ni1B N80A 180 5_565 . ?
C1A O1A Cr1A 133.5(8) . . ?
C1A O2A Cr2A 128.3(9) . . ?
C6A O3A Cr1A 128.8(8) . . ?
C6A O4A Cr2A 133.8(7) . . ?
C11A O5A Cr2A 134.7(7) . . ?
C11A O6A Cr3A 127.3(7) . . ?
C16A O7A Cr2A 126.6(8) . . ?
C16A O8A Cr3A 135.0(7) . . ?
C21A O9A Cr3A 133.2(7) . . ?
C21A O10A Cr4A 130.9(7) . . ?
C26A O11A Cr3A 129.7(7) . . ?
C26A O12A Cr4A 136.1(7) . . ?
C31A O13A Cr4A 134.2(7) . . ?
C31A O14A Cr5A 129.8(8) . . ?
C36A O15A Cr4A 128.7(8) . . ?
C36A O16A Cr5A 134.4(7) . . ?
C41A O17A Cr5A 133.6(7) . . ?
C41A O18A Cr6A 130.2(7) . . ?
C46A O19A Cr5A 127.6(7) . . ?
C46A O20A Cr6A 136.8(7) . . ?
C51A O21A Cr6A 136.0(7) . . ?
C51A O22A Cr7A 130.9(7) . . ?
C56A O23A Cr6A 129.3(6) . . ?
C56A O24A Cr7A 138.0(7) . . ?
C61A O25A Cr7A 135.0(7) . . ?
C61A O26A Cr8A 130.1(7) . . ?
C66A O27A Cr7A 130.3(7) . . ?
C66A O28A Cr8A 135.5(7) . . ?
C71A O29A Cr8A 135.1(7) . . ?
C71A O30A Cr1A 131.5(7) . . ?
C76A O31A Cr8A 130.1(7) . . ?
C76A O32A Cr1A 133.1(7) . . ?
C2B O1B Ni1B 122.4(9) . . ?
C4B O2B Ni1B 126.8(10) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_test
_audit_block_doi                 10.5517/cc127vms
_database_code_depnum_ccdc_archive 'CCDC 990655'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/srep07423 2014
_audit_update_record             
;
2014-03-07 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-07T12:12:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C186 H324 Cr14 F16 N5 Ni3 O68'
_chemical_formula_weight         4926.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   48.647(2)
_cell_length_b                   16.5985(5)
_cell_length_c                   34.1665(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.152(3)
_cell_angle_gamma                90
_cell_volume                     27429.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8060
_cell_measurement_theta_min      1.683
_cell_measurement_theta_max      20.781

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             10332
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95292
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_orient_matrix_ub_11      -0.0128157
_diffrn_orient_matrix_ub_12      0.0000426
_diffrn_orient_matrix_ub_13      0.0067665
_diffrn_orient_matrix_ub_21      -0.0060843
_diffrn_orient_matrix_ub_22      0.0059408
_diffrn_orient_matrix_ub_23      -0.0189234
_diffrn_orient_matrix_ub_31      -0.0008798
_diffrn_orient_matrix_ub_32      -0.0411633
_diffrn_orient_matrix_ub_33      -0.0027474
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.2131
_diffrn_reflns_number            83495
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.742
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.742
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             36867
_reflns_number_gt                21578
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1196P)²+1.9971P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         36817
_refine_ls_number_parameters     2616
_refine_ls_number_restraints     8279
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.42145(2) 0.45445(6) 0.84185(3) 0.0462(4) Uani 0.477(14) d A 1
Ni1A Ni 0.42145(2) 0.45445(6) 0.84185(3) 0.0462(4) Uani 0.523(14) d A 2
Cr2A Cr 0.42108(2) 0.58802(7) 0.76637(3) 0.0532(3) Uani 1 d . .
Cr3A Cr 0.40363(3) 0.78636(7) 0.75533(4) 0.0617(4) Uani 1 d . .
Cr4A Cr 0.36636(3) 0.91370(7) 0.80695(4) 0.0704(4) Uani 1 d . .
Cr5A Cr 0.34124(3) 0.91296(7) 0.89507(4) 0.0626(4) Uani 1 d . .
Cr6A Cr 0.32332(3) 0.76608(7) 0.95559(4) 0.0641(4) Uani 1 d . .
Cr7A Cr 0.34696(3) 0.57401(7) 0.97109(4) 0.0598(3) Uani 1 d . .
Cr8A Cr 0.38599(2) 0.44364(6) 0.92347(3) 0.0468(4) Uani 0.523(14) d A 2
Ni8A Ni 0.38599(2) 0.44364(6) 0.92347(3) 0.0468(4) Uani 0.477(14) d A 1
F1A F 0.40465(7) 0.5464(2) 0.81001(11) 0.0499(10) Uani 1 d . .
F2A F 0.41524(8) 0.6951(2) 0.78725(11) 0.0537(10) Uani 1 d . .
F3A F 0.37593(8) 0.8083(2) 0.79046(12) 0.0602(11) Uani 1 d . .
F4A F 0.36699(8) 0.8748(2) 0.86037(12) 0.0572(11) Uani 1 d . .
F5A F 0.33255(8) 0.8029(2) 0.90536(12) 0.0583(11) Uani 1 d . .
F6A F 0.35121(8) 0.6843(2) 0.95377(12) 0.0559(10) Uani 1 d . .
F7A F 0.36084(7) 0.5379(2) 0.92442(11) 0.0479(9) Uani 1 d . .
F8A F 0.40627(7) 0.5061(2) 0.88690(11) 0.0486(9) Uani 1 d . .
O1A O 0.43466(10) 0.4010(3) 0.79536(15) 0.0584(13) Uani 1 d . .
O2A O 0.42511(11) 0.4822(3) 0.74361(15) 0.0668(15) Uani 1 d . .
C1A C 0.43153(15) 0.4144(5) 0.7594(2) 0.060(2) Uani 1 d . .
C2A C 0.4335(2) 0.3447(5) 0.7307(3) 0.096(3) Uani 1 d . .
C3A C 0.4514(4) 0.3652(8) 0.7008(4) 0.273(11) Uani 1 d . .
H3A1 H 0.4442 0.4132 0.6864 0.41 Uiso 1 calc . .
H3A2 H 0.452 0.3201 0.6824 0.41 Uiso 1 calc . .
H3A3 H 0.4701 0.3763 0.7133 0.41 Uiso 1 calc . .
C4A C 0.4057(3) 0.3255(9) 0.7112(5) 0.268(11) Uani 1 d . .
H4A1 H 0.3936 0.3103 0.7311 0.402 Uiso 1 calc . .
H4A2 H 0.407 0.2807 0.6928 0.402 Uiso 1 calc . .
H4A3 H 0.3981 0.3729 0.6968 0.402 Uiso 1 calc . .
C5A C 0.4440(4) 0.2717(6) 0.7519(4) 0.270(11) Uani 1 d . .
H5A1 H 0.4321 0.2587 0.7724 0.405 Uiso 1 calc . .
H5A2 H 0.4629 0.2812 0.7639 0.405 Uiso 1 calc . .
H5A3 H 0.4439 0.2266 0.7333 0.405 Uiso 1 calc . .
O3A O 0.45626(10) 0.5186(3) 0.85130(15) 0.0613(14) Uani 1 d . .
O4A O 0.45796(10) 0.5852(3) 0.79440(16) 0.0600(13) Uani 1 d . .
C6A C 0.46833(14) 0.5602(5) 0.8278(3) 0.061(2) Uani 1 d . .
C7A C 0.49863(16) 0.5798(6) 0.8402(3) 0.104(3) Uani 1 d . .
C8A C 0.5068(3) 0.6482(11) 0.8179(6) 0.338(14) Uani 1 d . .
H8A1 H 0.5042 0.6355 0.7897 0.508 Uiso 1 calc . .
H8A2 H 0.5264 0.6605 0.8257 0.508 Uiso 1 calc . .
H8A3 H 0.4955 0.695 0.8231 0.508 Uiso 1 calc . .
C9A C 0.5149(2) 0.5078(9) 0.8326(7) 0.307(12) Uani 1 d . .
H9A1 H 0.5096 0.4631 0.8489 0.46 Uiso 1 calc . .
H9A2 H 0.5346 0.5193 0.8389 0.46 Uiso 1 calc . .
H9A3 H 0.5113 0.4929 0.8047 0.46 Uiso 1 calc . .
C10A C 0.5036(3) 0.5961(11) 0.8830(4) 0.217(8) Uani 1 d . .
H10A H 0.4972 0.5502 0.8976 0.326 Uiso 1 calc . .
H10B H 0.4934 0.6446 0.8892 0.326 Uiso 1 calc . .
H10C H 0.5234 0.6044 0.8904 0.326 Uiso 1 calc . .
O5A O 0.43738(11) 0.6330(3) 0.72055(15) 0.0706(15) Uani 1 d . .
O6A O 0.43117(13) 0.7658(4) 0.71984(19) 0.0873(19) Uani 1 d . .
C11A C 0.44112(16) 0.7016(6) 0.7077(2) 0.065(2) Uani 1 d . .
C12A C 0.4583(2) 0.7094(6) 0.6732(3) 0.097(3) Uani 1 d . .
C13A C 0.4434(4) 0.7522(14) 0.6410(4) 0.346(14) Uani 1 d . .
H13A H 0.437 0.8041 0.6504 0.519 Uiso 1 calc . .
H13B H 0.4275 0.7202 0.6302 0.519 Uiso 1 calc . .
H13C H 0.4557 0.7616 0.6205 0.519 Uiso 1 calc . .
C14A C 0.4819(4) 0.7617(15) 0.6864(6) 0.402(16) Uani 1 d . .
H14A H 0.4941 0.734 0.7068 0.603 Uiso 1 calc . .
H14B H 0.4751 0.8118 0.6972 0.603 Uiso 1 calc . .
H14C H 0.4922 0.7742 0.664 0.603 Uiso 1 calc . .
C15A C 0.4700(4) 0.6336(8) 0.6627(5) 0.279(11) Uani 1 d . .
H15A H 0.4748 0.6015 0.6865 0.418 Uiso 1 calc . .
H15B H 0.4867 0.6437 0.6498 0.418 Uiso 1 calc . .
H15C H 0.4565 0.6042 0.6447 0.418 Uiso 1 calc . .
O7A O 0.38408(10) 0.5931(3) 0.73706(15) 0.0624(14) Uani 1 d . .
O8A O 0.37626(12) 0.7226(3) 0.72243(16) 0.0722(16) Uani 1 d . .
C16A C 0.37053(15) 0.6488(5) 0.7191(2) 0.058(2) Uani 1 d . .
C17A C 0.34558(17) 0.6256(5) 0.6905(2) 0.081(3) Uani 1 d . .
C18A C 0.32352(18) 0.6882(6) 0.6905(3) 0.108(4) Uani 1 d . .
H18A H 0.3077 0.6728 0.6719 0.162 Uiso 1 calc . .
H18B H 0.3308 0.7402 0.6827 0.162 Uiso 1 calc . .
H18C H 0.3177 0.6928 0.717 0.162 Uiso 1 calc . .
C19A C 0.3566(2) 0.6231(7) 0.6510(3) 0.129(4) Uani 1 d . .
H19A H 0.371 0.5819 0.6513 0.194 Uiso 1 calc . .
H19B H 0.3644 0.6758 0.6453 0.194 Uiso 1 calc . .
H19C H 0.3415 0.6101 0.6306 0.194 Uiso 1 calc . .
C20A C 0.3352(2) 0.5437(5) 0.7011(3) 0.128(5) Uani 1 d . .
H20A H 0.3501 0.5042 0.7008 0.192 Uiso 1 calc . .
H20B H 0.3197 0.528 0.682 0.192 Uiso 1 calc . .
H20C H 0.329 0.5457 0.7275 0.192 Uiso 1 calc . .
O9A O 0.39276(14) 0.8803(4) 0.72229(17) 0.0862(19) Uani 1 d . .
O10A O 0.36406(16) 0.9540(4) 0.7531(2) 0.105(2) Uani 1 d . .
C21A C 0.3782(2) 0.9405(5) 0.7250(3) 0.078(3) Uani 1 d . .
C22A C 0.3765(2) 1.0024(5) 0.6918(3) 0.098(3) Uani 1 d . .
C23A C 0.3885(4) 1.0794(7) 0.7085(4) 0.264(10) Uani 1 d . .
H23A H 0.4081 1.0715 0.7177 0.396 Uiso 1 calc . .
H23B H 0.3786 1.0962 0.7306 0.396 Uiso 1 calc . .
H23C H 0.3867 1.1212 0.6881 0.396 Uiso 1 calc . .
C24A C 0.3468(2) 1.0145(9) 0.6783(4) 0.186(6) Uani 1 d . .
H24A H 0.3372 1.0324 0.7005 0.279 Uiso 1 calc . .
H24B H 0.3388 0.9636 0.668 0.279 Uiso 1 calc . .
H24C H 0.3449 1.0554 0.6575 0.279 Uiso 1 calc . .
C25A C 0.3917(3) 0.9754(7) 0.6588(3) 0.149(5) Uani 1 d . .
H25A H 0.4112 0.9673 0.6683 0.224 Uiso 1 calc . .
H25B H 0.3901 1.0164 0.638 0.224 Uiso 1 calc . .
H25C H 0.3838 0.9245 0.6482 0.224 Uiso 1 calc . .
O11A O 0.43046(11) 0.8524(3) 0.7884(2) 0.0812(18) Uani 1 d . .
O12A O 0.40504(14) 0.9419(4) 0.81670(19) 0.0866(19) Uani 1 d . .
C26A C 0.42792(19) 0.9123(5) 0.8094(3) 0.075(3) Uani 1 d . .
C27A C 0.4534(2) 0.9608(7) 0.8247(4) 0.130(4) Uani 1 d . .
C28A C 0.4506(3) 0.9948(11) 0.8642(4) 0.241(9) Uani 1 d . .
H28A H 0.4345 1.0306 0.8626 0.362 Uiso 1 calc . .
H28B H 0.4673 1.0253 0.8734 0.362 Uiso 1 calc . .
H28C H 0.4481 0.9509 0.8827 0.362 Uiso 1 calc . .
C29A C 0.4548(4) 1.0296(11) 0.7977(6) 0.349(14) Uani 1 d . .
H29A H 0.4378 1.0614 0.7972 0.523 Uiso 1 calc . .
H29B H 0.4569 1.0096 0.7712 0.523 Uiso 1 calc . .
H29C H 0.4708 1.0634 0.8069 0.523 Uiso 1 calc . .
C30A C 0.4778(2) 0.9089(9) 0.8283(6) 0.260(10) Uani 1 d . .
H30A H 0.4749 0.864 0.846 0.39 Uiso 1 calc . .
H30B H 0.494 0.9401 0.8389 0.39 Uiso 1 calc . .
H30C H 0.4808 0.8878 0.8023 0.39 Uiso 1 calc . .
O13A O 0.35634(15) 1.0221(3) 0.8215(2) 0.098(2) Uani 1 d . .
O14A O 0.35028(12) 1.0244(3) 0.88492(19) 0.0777(17) Uani 1 d . .
C31A C 0.35481(18) 1.0578(4) 0.8529(3) 0.072(2) Uani 1 d . .
C32A C 0.3549(2) 1.1502(4) 0.8523(3) 0.108(4) Uani 1 d . .
C33A C 0.3610(5) 1.1805(8) 0.8926(4) 0.315(12) Uani 1 d . .
H33A H 0.3476 1.1588 0.9091 0.473 Uiso 1 calc . .
H33B H 0.36 1.2395 0.8924 0.473 Uiso 1 calc . .
H33C H 0.3797 1.1635 0.9031 0.473 Uiso 1 calc . .
C34A C 0.3261(2) 1.1731(8) 0.8393(7) 0.319(12) Uani 1 d . .
H34A H 0.3139 1.1511 0.8576 0.479 Uiso 1 calc . .
H34B H 0.3208 1.1514 0.8129 0.479 Uiso 1 calc . .
H34C H 0.3245 1.2319 0.8386 0.479 Uiso 1 calc . .
C35A C 0.3750(3) 1.1812(6) 0.8282(4) 0.171(7) Uani 1 d . .
H35A H 0.3935 1.1627 0.8386 0.256 Uiso 1 calc . .
H35B H 0.3745 1.2402 0.8284 0.256 Uiso 1 calc . .
H35C H 0.3707 1.1618 0.8011 0.256 Uiso 1 calc . .
O15A O 0.32694(14) 0.8838(4) 0.7969(2) 0.092(2) Uani 1 d . .
O16A O 0.31080(11) 0.9133(3) 0.8536(2) 0.0771(17) Uani 1 d . .
C36A C 0.30797(18) 0.8913(5) 0.8184(4) 0.078(3) Uani 1 d . .
C37A C 0.27797(19) 0.8760(6) 0.7993(3) 0.118(4) Uani 1 d . .
C38A C 0.2779(3) 0.8260(8) 0.7629(4) 0.212(8) Uani 1 d . .
H38A H 0.2872 0.8555 0.7432 0.319 Uiso 1 calc . .
H38B H 0.2588 0.8144 0.7522 0.319 Uiso 1 calc . .
H38C H 0.2877 0.7753 0.7693 0.319 Uiso 1 calc . .
C39A C 0.2638(3) 0.8245(11) 0.8264(5) 0.273(10) Uani 1 d . .
H39A H 0.2736 0.7731 0.8303 0.409 Uiso 1 calc . .
H39B H 0.2447 0.8146 0.8151 0.409 Uiso 1 calc . .
H39C H 0.2636 0.8519 0.8518 0.409 Uiso 1 calc . .
C40A C 0.2650(3) 0.9550(6) 0.7907(5) 0.213(9) Uani 1 d . .
H40A H 0.2754 0.9844 0.7721 0.32 Uiso 1 calc . .
H40B H 0.2651 0.986 0.8151 0.32 Uiso 1 calc . .
H40C H 0.2459 0.9474 0.779 0.32 Uiso 1 calc . .
O17A O 0.31539(13) 0.9553(3) 0.9302(2) 0.0876(19) Uani 1 d . .
O18A O 0.29541(12) 0.8512(3) 0.9567(2) 0.090(2) Uani 1 d . .
C41A C 0.2971(2) 0.9250(5) 0.9485(3) 0.096(3) Uani 1 d . .
C42A C 0.2752(2) 0.9801(6) 0.9629(4) 0.145(5) Uani 1 d . .
C43A C 0.2715(4) 0.9611(10) 1.0048(5) 0.277(10) Uani 1 d . .
H43A H 0.2885 0.9742 1.0216 0.416 Uiso 1 calc . .
H43B H 0.2674 0.9036 1.0072 0.416 Uiso 1 calc . .
H43C H 0.2562 0.9929 1.013 0.416 Uiso 1 calc . .
C44A C 0.2482(3) 0.9587(10) 0.9423(6) 0.266(10) Uani 1 d . .
H44A H 0.2444 0.9017 0.9469 0.4 Uiso 1 calc . .
H44B H 0.2484 0.9682 0.914 0.4 Uiso 1 calc . .
H44C H 0.2338 0.9919 0.9523 0.4 Uiso 1 calc . .
C45A C 0.2809(3) 1.0653(6) 0.9562(6) 0.260(11) Uani 1 d . .
H45A H 0.2986 1.0801 0.9708 0.39 Uiso 1 calc . .
H45B H 0.2662 1.0983 0.9654 0.39 Uiso 1 calc . .
H45C H 0.2817 1.0746 0.928 0.39 Uiso 1 calc . .
O19A O 0.37046(12) 0.9114(3) 0.93873(18) 0.0738(16) Uani 1 d . .
O20A O 0.35107(13) 0.8375(3) 0.98353(17) 0.0771(17) Uani 1 d . .
C46A C 0.36867(19) 0.8878(6) 0.9728(3) 0.077(3) Uani 1 d . .
C47A C 0.3885(2) 0.9226(6) 1.0066(3) 0.118(4) Uani 1 d . .
C48A C 0.3763(4) 0.9994(11) 1.0181(6) 0.353(14) Uani 1 d . .
H48A H 0.3737 1.0353 0.9952 0.529 Uiso 1 calc . .
H48B H 0.3887 1.025 1.039 0.529 Uiso 1 calc . .
H48C H 0.3583 0.9889 1.0277 0.529 Uiso 1 calc . .
C49A C 0.4149(3) 0.9444(13) 0.9923(4) 0.281(11) Uani 1 d . .
H49A H 0.4114 0.9794 0.9692 0.421 Uiso 1 calc . .
H49B H 0.4244 0.8954 0.985 0.421 Uiso 1 calc . .
H49C H 0.4265 0.9728 1.013 0.421 Uiso 1 calc . .
C50A C 0.3931(4) 0.8701(11) 1.0407(5) 0.338(14) Uani 1 d . .
H50A H 0.3754 0.8572 1.0503 0.507 Uiso 1 calc . .
H50B H 0.4051 0.8974 1.0616 0.507 Uiso 1 calc . .
H50C H 0.4021 0.8203 1.0333 0.507 Uiso 1 calc . .
O21A O 0.31316(13) 0.7308(4) 1.00648(19) 0.0842(18) Uani 1 d . .
O22A O 0.33277(15) 0.6131(4) 1.01910(19) 0.101(2) Uani 1 d . .
C51A C 0.31958(18) 0.6728(6) 1.0286(2) 0.069(2) Uani 1 d . .
C52A C 0.3107(2) 0.6730(6) 1.0701(3) 0.096(3) Uani 1 d . .
C53A C 0.3370(3) 0.6701(8) 1.0979(3) 0.166(6) Uani 1 d . .
H53A H 0.3324 0.67 1.1251 0.249 Uiso 1 calc . .
H53B H 0.3484 0.7174 1.0935 0.249 Uiso 1 calc . .
H53C H 0.3473 0.621 1.0929 0.249 Uiso 1 calc . .
C54A C 0.2942(3) 0.5981(7) 1.0750(4) 0.184(7) Uani 1 d . .
H54A H 0.2882 0.5971 1.1015 0.276 Uiso 1 calc . .
H54B H 0.3056 0.5507 1.0713 0.276 Uiso 1 calc . .
H54C H 0.2779 0.5977 1.0554 0.276 Uiso 1 calc . .
C55A C 0.2943(2) 0.7468(6) 1.0774(3) 0.121(4) Uani 1 d . .
H55A H 0.2889 0.745 1.1042 0.182 Uiso 1 calc . .
H55B H 0.2778 0.7489 1.0584 0.182 Uiso 1 calc . .
H55C H 0.3056 0.7948 1.0744 0.182 Uiso 1 calc . .
O23A O 0.29506(10) 0.6956(3) 0.92974(17) 0.0704(16) Uani 1 d . .
O24A O 0.30931(11) 0.5713(3) 0.9442(2) 0.0795(18) Uani 1 d . .
C56A C 0.29167(14) 0.6209(5) 0.9293(2) 0.059(2) Uani 1 d . .
C57A C 0.26320(16) 0.5869(5) 0.9149(3) 0.077(2) Uani 1 d . .
C58A C 0.2660(2) 0.5151(6) 0.8892(4) 0.143(5) Uani 1 d . .
H58A H 0.2775 0.4743 0.9038 0.214 Uiso 1 calc . .
H58B H 0.2747 0.5314 0.8658 0.214 Uiso 1 calc . .
H58C H 0.2477 0.4926 0.881 0.214 Uiso 1 calc . .
C59A C 0.25009(19) 0.5602(7) 0.9509(3) 0.123(4) Uani 1 d . .
H59A H 0.2617 0.5192 0.965 0.185 Uiso 1 calc . .
H59B H 0.2318 0.5374 0.9427 0.185 Uiso 1 calc . .
H59C H 0.2482 0.6065 0.9682 0.185 Uiso 1 calc . .
C60A C 0.24556(19) 0.6478(6) 0.8925(3) 0.115(4) Uani 1 d . .
H60A H 0.2436 0.6951 0.9092 0.173 Uiso 1 calc . .
H60B H 0.2273 0.6247 0.8845 0.173 Uiso 1 calc . .
H60C H 0.2542 0.6639 0.8691 0.173 Uiso 1 calc . .
O25A O 0.34078(14) 0.4669(4) 0.9904(2) 0.101(2) Uani 1 d . .
O26A O 0.36441(11) 0.3794(3) 0.95825(16) 0.0637(14) Uani 1 d . .
C61A C 0.34798(17) 0.3971(5) 0.9820(3) 0.069(2) Uani 1 d . .
C62A C 0.3349(2) 0.3280(5) 1.0033(3) 0.119(4) Uani 1 d . .
C63A C 0.3502(3) 0.2530(6) 1.0021(4) 0.168(6) Uani 1 d . .
H63A H 0.353 0.2404 0.9748 0.252 Uiso 1 calc . .
H63B H 0.3397 0.2093 1.0129 0.252 Uiso 1 calc . .
H63C H 0.3682 0.2586 1.0178 0.252 Uiso 1 calc . .
C64A C 0.3073(3) 0.3110(10) 0.9806(6) 0.282(10) Uani 1 d . .
H64A H 0.2957 0.3595 0.9801 0.423 Uiso 1 calc . .
H64B H 0.2981 0.267 0.9933 0.423 Uiso 1 calc . .
H64C H 0.31 0.2955 0.9536 0.423 Uiso 1 calc . .
C65A C 0.3300(5) 0.3549(8) 1.0430(4) 0.307(12) Uani 1 d . .
H65A H 0.3194 0.405 1.0412 0.461 Uiso 1 calc . .
H65B H 0.3478 0.3641 1.0587 0.461 Uiso 1 calc . .
H65C H 0.3197 0.3134 1.0557 0.461 Uiso 1 calc . .
O27A O 0.38401(13) 0.5771(4) 0.99848(16) 0.0835(19) Uani 1 d . .
O28A O 0.40931(10) 0.4902(3) 0.96937(15) 0.0619(14) Uani 1 d . .
C66A C 0.40571(17) 0.5408(6) 0.9950(2) 0.066(2) Uani 1 d . .
C67A C 0.4300(2) 0.5549(7) 1.0275(3) 0.108(4) Uani 1 d . .
C68A C 0.4299(4) 0.6402(8) 1.0402(6) 0.296(12) Uani 1 d . .
H68A H 0.4122 0.6529 1.05 0.444 Uiso 1 calc . .
H68B H 0.4326 0.6751 1.0178 0.444 Uiso 1 calc . .
H68C H 0.445 0.6491 1.0612 0.444 Uiso 1 calc . .
C69A C 0.4565(2) 0.5356(10) 1.0137(4) 0.205(8) Uani 1 d . .
H69A H 0.4567 0.4788 1.0059 0.308 Uiso 1 calc . .
H69B H 0.4714 0.5454 1.0349 0.308 Uiso 1 calc . .
H69C H 0.4593 0.5696 0.9911 0.308 Uiso 1 calc . .
C70A C 0.4242(3) 0.5030(12) 1.0608(4) 0.284(11) Uani 1 d . .
H70A H 0.4064 0.5178 1.0695 0.426 Uiso 1 calc . .
H70B H 0.4389 0.5101 1.0826 0.426 Uiso 1 calc . .
H70C H 0.4237 0.4465 1.0524 0.426 Uiso 1 calc . .
O29A O 0.41175(10) 0.3525(3) 0.92423(15) 0.0607(14) Uani 1 d . .
O30A O 0.43826(10) 0.3675(3) 0.87499(16) 0.0616(14) Uani 1 d . .
C71A C 0.43240(15) 0.3369(4) 0.9067(2) 0.0559(19) Uani 1 d . .
C72A C 0.45375(17) 0.2769(5) 0.9262(3) 0.085(3) Uani 1 d . .
C73A C 0.4790(3) 0.3243(8) 0.9412(5) 0.243(10) Uani 1 d . .
H73A H 0.4863 0.3519 0.9192 0.365 Uiso 1 calc . .
H73B H 0.4931 0.2877 0.9538 0.365 Uiso 1 calc . .
H73C H 0.4741 0.3642 0.9604 0.365 Uiso 1 calc . .
C74A C 0.4618(3) 0.2203(7) 0.8958(3) 0.147(5) Uani 1 d . .
H74A H 0.4696 0.2507 0.875 0.221 Uiso 1 calc . .
H74B H 0.4455 0.1905 0.8844 0.221 Uiso 1 calc . .
H74C H 0.4757 0.1824 0.9078 0.221 Uiso 1 calc . .
C75A C 0.4423(3) 0.2337(9) 0.9585(4) 0.225(9) Uani 1 d . .
H75A H 0.4372 0.2727 0.978 0.338 Uiso 1 calc . .
H75B H 0.4563 0.1966 0.971 0.338 Uiso 1 calc . .
H75C H 0.4259 0.2032 0.948 0.338 Uiso 1 calc . .
O31A O 0.36038(9) 0.4063(3) 0.87816(15) 0.0503(12) Uani 1 d . .
O32A O 0.38486(9) 0.3999(3) 0.82633(14) 0.0506(12) Uani 1 d . .
C76A C 0.36305(14) 0.3993(4) 0.8420(2) 0.0459(17) Uani 1 d . .
C77A C 0.33626(13) 0.3896(4) 0.8148(2) 0.0475(17) Uani 1 d . .
C78A C 0.33596(15) 0.3804(4) 0.7747(2) 0.059(2) Uani 1 d . .
H78A H 0.3527 0.3785 0.7628 0.071 Uiso 1 calc . .
C79A C 0.31097(17) 0.3741(5) 0.7523(2) 0.065(2) Uani 1 d . .
H79A H 0.311 0.3655 0.7248 0.078 Uiso 1 calc . .
N80A N 0.28706(13) 0.3793(4) 0.7665(2) 0.0639(18) Uani 1 d . .
C81A C 0.28730(15) 0.3899(5) 0.8051(3) 0.065(2) Uani 1 d . .
H81A H 0.2701 0.3947 0.8157 0.078 Uiso 1 calc . .
C82A C 0.31079(15) 0.3941(4) 0.8298(2) 0.061(2) Uani 1 d . .
H82A H 0.31 0.4002 0.8573 0.073 Uiso 1 calc . .
C91A C 0.4443(3) 0.7537(9) 0.9237(5) 0.175(6) Uani 1 d . .
H91A H 0.4611 0.7255 0.9344 0.263 Uiso 1 calc . .
H91B H 0.4354 0.7781 0.9453 0.263 Uiso 1 calc . .
H91C H 0.449 0.7959 0.9055 0.263 Uiso 1 calc . .
C92A C 0.4263(4) 0.6995(9) 0.9039(6) 0.221(9) Uani 1 d . .
H92A H 0.4368 0.6761 0.8833 0.266 Uiso 1 calc . .
H92B H 0.4243 0.6555 0.923 0.266 Uiso 1 calc . .
C93A C 0.4010(2) 0.7111(6) 0.8862(4) 0.104(3) Uani 1 d . .
H93A H 0.4032 0.7532 0.8663 0.125 Uiso 1 calc . .
H93B H 0.3909 0.7371 0.9064 0.125 Uiso 1 calc . .
N94A N 0.3821(2) 0.6576(5) 0.8674(3) 0.135(4) Uani 1 d . .
H94A H 0.3796 0.617 0.8879 0.163 Uiso 1 calc . .
H94B H 0.3928 0.6298 0.8483 0.163 Uiso 1 calc . .
C95A C 0.3558(2) 0.6656(6) 0.8472(4) 0.101(3) Uani 1 d . .
H95A H 0.3446 0.6914 0.8663 0.121 Uiso 1 calc . .
H95B H 0.3579 0.707 0.8268 0.121 Uiso 1 calc . .
C96A C 0.3392(3) 0.6111(9) 0.8291(5) 0.161(6) Uani 1 d . .
H96A H 0.337 0.5698 0.8494 0.193 Uiso 1 calc . .
H96B H 0.3504 0.5853 0.81 0.193 Uiso 1 calc . .
C97A C 0.3121(2) 0.6189(7) 0.8081(4) 0.136(5) Uani 1 d . .
H97A H 0.3054 0.5658 0.7987 0.204 Uiso 1 calc . .
H97B H 0.3129 0.655 0.7856 0.204 Uiso 1 calc . .
H97C H 0.2994 0.6411 0.8257 0.204 Uiso 1 calc . .
Cr1B Cr 0.07114(2) 0.28473(6) 0.64713(3) 0.0456(4) Uani 0.514(14) d B 1
Ni1B Ni 0.07114(2) 0.28473(6) 0.64713(3) 0.0456(4) Uani 0.486(14) d B 2
Cr2B Cr 0.07751(2) 0.15461(7) 0.72451(3) 0.0474(3) Uani 1 d . .
Cr3B Cr 0.09468(2) -0.04367(6) 0.73394(3) 0.0490(3) Uani 1 d . .
Cr4B Cr 0.12877(2) -0.17131(7) 0.67850(3) 0.0495(3) Uani 1 d . .
Cr5B Cr 0.13861(2) -0.18061(7) 0.58222(3) 0.0485(3) Uani 1 d . .
Cr6B Cr 0.14765(3) -0.04223(7) 0.51176(4) 0.0554(3) Uani 1 d . .
Cr7B Cr 0.12709(3) 0.15378(7) 0.50056(3) 0.0544(3) Uani 1 d . .
Cr8B Cr 0.09777(2) 0.28991(6) 0.55814(3) 0.0465(4) Uani 0.486(14) d B 2
Ni8B Ni 0.09777(2) 0.28991(6) 0.55814(3) 0.0465(4) Uani 0.514(14) d B 1
F1B F 0.08967(7) 0.1941(2) 0.67743(10) 0.0453(9) Uani 1 d . .
F2B F 0.08070(7) 0.0469(2) 0.70296(10) 0.0450(9) Uani 1 d . .
F3B F 0.11936(7) -0.0649(2) 0.69431(11) 0.0466(9) Uani 1 d . .
F4B F 0.11954(7) -0.1382(2) 0.62417(11) 0.0496(10) Uani 1 d . .
F5B F 0.14613(7) -0.0726(2) 0.56600(10) 0.0471(9) Uani 1 d . .
F6B F 0.12283(8) 0.0451(2) 0.51973(11) 0.0508(10) Uani 1 d . .
F7B F 0.12017(7) 0.1916(2) 0.55074(10) 0.0458(9) Uani 1 d . .
F8B F 0.08054(7) 0.2298(2) 0.59905(10) 0.0479(9) Uani 1 d . .
O1B O 0.06298(10) 0.3406(3) 0.69638(15) 0.0572(13) Uani 1 d . .
O2B O 0.07575(11) 0.2608(3) 0.74754(14) 0.0615(14) Uani 1 d . .
C1B C 0.06870(14) 0.3278(5) 0.7322(2) 0.0532(19) Uani 1 d . .
C2B C 0.06816(17) 0.4004(4) 0.7597(2) 0.074(2) Uani 1 d . .
C3B C 0.0956(2) 0.4403(7) 0.7605(3) 0.154(5) Uani 1 d . .
H3B1 H 0.11 0.4035 0.772 0.232 Uiso 1 calc . .
H3B2 H 0.0957 0.4894 0.7765 0.232 Uiso 1 calc . .
H3B3 H 0.0991 0.4542 0.7336 0.232 Uiso 1 calc . .
C4B C 0.0626(2) 0.3738(6) 0.7998(2) 0.106(3) Uani 1 d . .
H4B1 H 0.0772 0.3369 0.8105 0.158 Uiso 1 calc . .
H4B2 H 0.0447 0.3461 0.7981 0.158 Uiso 1 calc . .
H4B3 H 0.0621 0.4208 0.817 0.158 Uiso 1 calc . .
C5B C 0.0468(3) 0.4576(8) 0.7435(4) 0.236(9) Uani 1 d . .
H5B1 H 0.0285 0.4321 0.7428 0.354 Uiso 1 calc . .
H5B2 H 0.0502 0.4728 0.7168 0.354 Uiso 1 calc . .
H5B3 H 0.0473 0.5057 0.7601 0.354 Uiso 1 calc . .
O3B O 0.03558(10) 0.2237(3) 0.64518(15) 0.0589(13) Uani 1 d . .
O4B O 0.03892(9) 0.1579(3) 0.70334(14) 0.0525(12) Uani 1 d . .
C6B C 0.02569(13) 0.1847(5) 0.6714(2) 0.0555(19) Uani 1 d . .
C7B C -0.00504(15) 0.1670(6) 0.6661(3) 0.087(3) Uani 1 d . .
C8B C -0.0180(2) 0.1792(14) 0.7021(4) 0.275(11) Uani 1 d . .
H8B1 H -0.0079 0.1485 0.7235 0.413 Uiso 1 calc . .
H8B2 H -0.0372 0.1608 0.6981 0.413 Uiso 1 calc . .
H8B3 H -0.0175 0.2366 0.7088 0.413 Uiso 1 calc . .
C9B C -0.0090(3) 0.0807(8) 0.6577(7) 0.303(12) Uani 1 d . .
H9B1 H 0.0005 0.0491 0.6793 0.454 Uiso 1 calc . .
H9B2 H -0.0014 0.0673 0.6331 0.454 Uiso 1 calc . .
H9B3 H -0.0288 0.0681 0.6552 0.454 Uiso 1 calc . .
C10B C -0.0196(2) 0.2146(10) 0.6345(4) 0.242(10) Uani 1 d . .
H10D H -0.0113 0.205 0.61 0.363 Uiso 1 calc . .
H10E H -0.0181 0.272 0.6412 0.363 Uiso 1 calc . .
H10F H -0.0391 0.199 0.631 0.363 Uiso 1 calc . .
O5B O 0.06528(11) 0.1112(3) 0.77368(14) 0.0588(13) Uani 1 d . .
O6B O 0.06994(11) -0.0228(3) 0.77359(16) 0.0663(15) Uani 1 d . .
C11B C 0.06219(15) 0.0432(5) 0.78760(19) 0.0551(19) Uani 1 d . .
C12B C 0.04722(17) 0.0367(5) 0.8239(2) 0.073(2) Uani 1 d . .
C13B C 0.0620(4) -0.0136(11) 0.8529(3) 0.276(11) Uani 1 d . .
H13D H 0.0656 -0.0659 0.8411 0.414 Uiso 1 calc . .
H13E H 0.0509 -0.0216 0.8749 0.414 Uiso 1 calc . .
H13F H 0.0796 0.0121 0.8625 0.414 Uiso 1 calc . .
C14B C 0.0208(3) -0.0059(12) 0.8124(5) 0.268(10) Uani 1 d . .
H14D H 0.0093 0.0263 0.793 0.403 Uiso 1 calc . .
H14E H 0.011 -0.014 0.8357 0.403 Uiso 1 calc . .
H14F H 0.0247 -0.0583 0.801 0.403 Uiso 1 calc . .
C15B C 0.0402(3) 0.1161(6) 0.8391(4) 0.204(8) Uani 1 d . .
H15D H 0.031 0.1486 0.8176 0.306 Uiso 1 calc . .
H15E H 0.0571 0.1435 0.8501 0.306 Uiso 1 calc . .
H15F H 0.0278 0.1093 0.8596 0.306 Uiso 1 calc . .
O7B O 0.11631(10) 0.1495(3) 0.74758(15) 0.0588(14) Uani 1 d . .
O8B O 0.12380(10) 0.0198(3) 0.76284(14) 0.0579(13) Uani 1 d . .
C16B C 0.13040(14) 0.0926(5) 0.7641(2) 0.0545(19) Uani 1 d . .
C17B C 0.15754(15) 0.1151(5) 0.7883(2) 0.072(2) Uani 1 d . .
C18B C 0.1786(2) 0.0541(8) 0.7843(6) 0.276(11) Uani 1 d . .
H18D H 0.1831 0.053 0.757 0.414 Uiso 1 calc . .
H18E H 0.1716 0.0012 0.7912 0.414 Uiso 1 calc . .
H18F H 0.1953 0.067 0.8018 0.414 Uiso 1 calc . .
C19B C 0.1523(3) 0.1147(14) 0.8295(3) 0.308(12) Uani 1 d . .
H19D H 0.146 0.0611 0.8365 0.462 Uiso 1 calc . .
H19E H 0.138 0.1547 0.8335 0.462 Uiso 1 calc . .
H19F H 0.1694 0.1282 0.8461 0.462 Uiso 1 calc . .
C20B C 0.1670(3) 0.1942(7) 0.7785(5) 0.236(10) Uani 1 d . .
H20D H 0.171 0.1948 0.751 0.354 Uiso 1 calc . .
H20E H 0.1838 0.2075 0.7956 0.354 Uiso 1 calc . .
H20F H 0.1526 0.2339 0.7822 0.354 Uiso 1 calc . .
O9B O 0.10816(12) -0.1358(3) 0.76585(15) 0.0650(15) Uani 1 d . .
O10B O 0.13881(11) -0.2025(3) 0.73321(16) 0.0645(14) Uani 1 d . .
C21B C 0.12668(18) -0.1871(5) 0.7634(2) 0.062(2) Uani 1 d . .
C22B C 0.1351(2) -0.2391(6) 0.7995(3) 0.106(3) Uani 1 d . .
C23B C 0.1654(3) -0.2382(13) 0.8077(4) 0.268(10) Uani 1 d . .
H23D H 0.1737 -0.2562 0.7843 0.401 Uiso 1 calc . .
H23E H 0.171 -0.2744 0.8298 0.401 Uiso 1 calc . .
H23F H 0.1716 -0.1833 0.8145 0.401 Uiso 1 calc . .
C24B C 0.1287(5) -0.3231(7) 0.7898(5) 0.336(13) Uani 1 d . .
H24D H 0.138 -0.3391 0.7669 0.504 Uiso 1 calc . .
H24E H 0.1087 -0.3294 0.7836 0.504 Uiso 1 calc . .
H24F H 0.1351 -0.3574 0.8123 0.504 Uiso 1 calc . .
C25B C 0.1224(4) -0.2136(11) 0.8332(3) 0.286(12) Uani 1 d . .
H25D H 0.1264 -0.1565 0.8383 0.429 Uiso 1 calc . .
H25E H 0.1297 -0.2456 0.8561 0.429 Uiso 1 calc . .
H25F H 0.1023 -0.2213 0.8283 0.429 Uiso 1 calc . .
O11B O 0.06599(10) -0.1104(3) 0.70488(15) 0.0599(13) Uani 1 d . .
O12B O 0.09099(10) -0.2077(3) 0.67987(15) 0.0581(13) Uani 1 d . .
C26B C 0.06825(16) -0.1764(5) 0.6869(2) 0.058(2) Uani 1 d . .
C27B C 0.04216(15) -0.2233(5) 0.6734(3) 0.080(3) Uani 1 d . .
C28B C 0.01718(17) -0.1803(6) 0.6830(4) 0.161(6) Uani 1 d . .
H28D H 0.0158 -0.1284 0.6693 0.241 Uiso 1 calc . .
H28E H 0.0183 -0.1713 0.7115 0.241 Uiso 1 calc . .
H28F H 0.0008 -0.2128 0.6746 0.241 Uiso 1 calc . .
C29B C 0.0451(2) -0.3050(5) 0.6928(4) 0.126(4) Uani 1 d . .
H29D H 0.0618 -0.3315 0.6855 0.189 Uiso 1 calc . .
H29E H 0.0289 -0.338 0.684 0.189 Uiso 1 calc . .
H29F H 0.0465 -0.2985 0.7214 0.189 Uiso 1 calc . .
C30B C 0.0412(2) -0.2363(7) 0.6295(3) 0.138(4) Uani 1 d . .
H30D H 0.0579 -0.2648 0.6236 0.206 Uiso 1 calc . .
H30E H 0.0402 -0.184 0.616 0.206 Uiso 1 calc . .
H30F H 0.0249 -0.2684 0.6203 0.206 Uiso 1 calc . .
O13B O 0.13834(10) -0.2803(3) 0.66447(15) 0.0583(13) Uani 1 d . .
O14B O 0.13117(10) -0.2902(3) 0.59900(16) 0.0600(14) Uani 1 d . .
C31B C 0.13555(15) -0.3200(4) 0.6326(3) 0.056(2) Uani 1 d . .
C32B C 0.13871(16) -0.4106(4) 0.6370(2) 0.069(2) Uani 1 d . .
C33B C 0.16829(19) -0.4270(6) 0.6516(4) 0.160(6) Uani 1 d . .
H33D H 0.1728 -0.4011 0.6773 0.24 Uiso 1 calc . .
H33E H 0.1803 -0.4054 0.6329 0.24 Uiso 1 calc . .
H33F H 0.1712 -0.4853 0.6543 0.24 Uiso 1 calc . .
C34B C 0.1338(3) -0.4515(5) 0.5985(3) 0.142(5) Uani 1 d . .
H34D H 0.1464 -0.4297 0.5806 0.212 Uiso 1 calc . .
H34E H 0.1147 -0.4425 0.5873 0.212 Uiso 1 calc . .
H34F H 0.1371 -0.5094 0.602 0.212 Uiso 1 calc . .
C35B C 0.1203(2) -0.4428(5) 0.6651(3) 0.115(4) Uani 1 d . .
H35D H 0.124 -0.4148 0.6903 0.173 Uiso 1 calc . .
H35E H 0.1237 -0.5005 0.6689 0.173 Uiso 1 calc . .
H35F H 0.101 -0.4342 0.6545 0.173 Uiso 1 calc . .
O15B O 0.16717(10) -0.1368(3) 0.67546(15) 0.0562(13) Uani 1 d . .
O16B O 0.17409(10) -0.1795(3) 0.61498(16) 0.0571(13) Uani 1 d . .
C36B C 0.18233(13) -0.1523(4) 0.6492(3) 0.0560(19) Uani 1 d . .
C37B C 0.21330(16) -0.1399(6) 0.6589(3) 0.090(3) Uani 1 d . .
C38B C 0.2198(2) -0.0835(7) 0.6926(4) 0.140(5) Uani 1 d . .
H38D H 0.2114 -0.0308 0.686 0.21 Uiso 1 calc . .
H38E H 0.2399 -0.0774 0.6979 0.21 Uiso 1 calc . .
H38F H 0.2123 -0.1051 0.716 0.21 Uiso 1 calc . .
C39B C 0.2255(2) -0.2186(6) 0.6656(6) 0.257(11) Uani 1 d . .
H39D H 0.221 -0.2523 0.6422 0.386 Uiso 1 calc . .
H39E H 0.2183 -0.2437 0.6883 0.386 Uiso 1 calc . .
H39F H 0.2457 -0.2132 0.6708 0.386 Uiso 1 calc . .
C40B C 0.2240(2) -0.0988(11) 0.6243(4) 0.219(8) Uani 1 d . .
H40D H 0.2157 -0.0451 0.6208 0.328 Uiso 1 calc . .
H40E H 0.2191 -0.1308 0.6005 0.328 Uiso 1 calc . .
H40F H 0.2441 -0.0937 0.629 0.328 Uiso 1 calc . .
O17B O 0.15783(11) -0.2304(3) 0.54078(15) 0.0583(13) Uani 1 d . .
O18B O 0.17283(12) -0.1317(3) 0.50365(17) 0.0753(16) Uani 1 d . .
C41B C 0.17201(16) -0.2036(5) 0.5151(3) 0.066(2) Uani 1 d . .
C42B C 0.18995(19) -0.2634(5) 0.4960(3) 0.089(3) Uani 1 d . .
C43B C 0.1848(3) -0.3462(5) 0.5087(5) 0.225(9) Uani 1 d . .
H43D H 0.1883 -0.3497 0.5374 0.337 Uiso 1 calc . .
H43E H 0.197 -0.3834 0.4966 0.337 Uiso 1 calc . .
H43F H 0.1655 -0.3606 0.5005 0.337 Uiso 1 calc . .
C44B C 0.2196(2) -0.2419(7) 0.5077(4) 0.168(6) Uani 1 d . .
H44D H 0.223 -0.1866 0.4994 0.252 Uiso 1 calc . .
H44E H 0.2316 -0.2789 0.495 0.252 Uiso 1 calc . .
H44F H 0.2236 -0.2461 0.5363 0.252 Uiso 1 calc . .
C45B C 0.1853(3) -0.2526(8) 0.4526(3) 0.202(7) Uani 1 d . .
H45D H 0.1895 -0.1969 0.4459 0.303 Uiso 1 calc . .
H45E H 0.166 -0.2648 0.4434 0.303 Uiso 1 calc . .
H45F H 0.1975 -0.2892 0.4399 0.303 Uiso 1 calc . .
O19B O 0.10413(10) -0.1818(3) 0.54682(16) 0.0605(14) Uani 1 d . .
O20B O 0.11553(12) -0.1112(3) 0.49481(16) 0.0689(15) Uani 1 d . .
C46B C 0.10021(16) -0.1587(5) 0.5116(2) 0.063(2) Uani 1 d . .
C47B C 0.07512(19) -0.1925(6) 0.4860(3) 0.098(3) Uani 1 d . .
C48B C 0.0575(3) -0.1233(8) 0.4701(4) 0.192(7) Uani 1 d . .
H48D H 0.0506 -0.0939 0.492 0.288 Uiso 1 calc . .
H48E H 0.0418 -0.1438 0.4525 0.288 Uiso 1 calc . .
H48F H 0.0685 -0.087 0.4554 0.288 Uiso 1 calc . .
C49B C 0.0579(3) -0.2422(9) 0.5104(4) 0.176(6) Uani 1 d . .
H49D H 0.0516 -0.2088 0.5313 0.264 Uiso 1 calc . .
H49E H 0.0689 -0.2872 0.5221 0.264 Uiso 1 calc . .
H49F H 0.0418 -0.2633 0.4937 0.264 Uiso 1 calc . .
C50B C 0.0854(3) -0.2389(9) 0.4545(4) 0.215(8) Uani 1 d . .
H50D H 0.0965 -0.204 0.4393 0.322 Uiso 1 calc . .
H50E H 0.0697 -0.2605 0.4372 0.322 Uiso 1 calc . .
H50F H 0.0968 -0.2835 0.4658 0.322 Uiso 1 calc . .
O21B O 0.14938(13) -0.0137(3) 0.45646(15) 0.0767(17) Uani 1 d . .
O22B O 0.13456(15) 0.1121(3) 0.44883(16) 0.091(2) Uani 1 d . .
C51B C 0.14271(18) 0.0473(6) 0.4364(2) 0.072(2) Uani 1 d . .
C52B C 0.1451(2) 0.0410(6) 0.3924(2) 0.108(4) Uani 1 d . .
C53B C 0.1204(3) -0.0084(8) 0.3757(4) 0.188(6) Uani 1 d . .
H53D H 0.1033 0.021 0.3791 0.282 Uiso 1 calc . .
H53E H 0.1203 -0.0601 0.3896 0.282 Uiso 1 calc . .
H53F H 0.1215 -0.0182 0.3476 0.282 Uiso 1 calc . .
C54B C 0.1693(3) -0.0078(10) 0.3858(3) 0.222(9) Uani 1 d . .
H54D H 0.1685 -0.0593 0.3997 0.333 Uiso 1 calc . .
H54E H 0.1862 0.0211 0.3958 0.333 Uiso 1 calc . .
H54F H 0.1694 -0.0179 0.3576 0.333 Uiso 1 calc . .
C55B C 0.1428(3) 0.1206(6) 0.3727(3) 0.149(5) Uani 1 d . .
H55D H 0.1262 0.1483 0.3795 0.224 Uiso 1 calc . .
H55E H 0.1416 0.1131 0.3441 0.224 Uiso 1 calc . .
H55F H 0.1592 0.153 0.3814 0.224 Uiso 1 calc . .
O23B O 0.18046(10) 0.0241(3) 0.52691(16) 0.0626(14) Uani 1 d . .
O24B O 0.16689(11) 0.1506(3) 0.51820(19) 0.0764(17) Uani 1 d . .
C56B C 0.18481(14) 0.0973(5) 0.5262(2) 0.059(2) Uani 1 d . .
C57B C 0.21462(16) 0.1284(5) 0.5325(3) 0.085(3) Uani 1 d . .
C58B C 0.2339(2) 0.0649(7) 0.5490(4) 0.139(5) Uani 1 d . .
H58D H 0.2329 0.0185 0.5312 0.208 Uiso 1 calc . .
H58E H 0.2288 0.0482 0.5748 0.208 Uiso 1 calc . .
H58F H 0.2528 0.0862 0.552 0.208 Uiso 1 calc . .
C59B C 0.2222(2) 0.1527(8) 0.4923(3) 0.154(5) Uani 1 d . .
H59D H 0.2097 0.1953 0.4815 0.231 Uiso 1 calc . .
H59E H 0.2206 0.106 0.4747 0.231 Uiso 1 calc . .
H59F H 0.2413 0.1727 0.4948 0.231 Uiso 1 calc . .
C60B C 0.2159(2) 0.2023(7) 0.5577(4) 0.166(6) Uani 1 d . .
H60D H 0.2032 0.243 0.5454 0.249 Uiso 1 calc . .
H60E H 0.2348 0.2238 0.5604 0.249 Uiso 1 calc . .
H60F H 0.2106 0.1885 0.5837 0.249 Uiso 1 calc . .
O25B O 0.13278(14) 0.2598(3) 0.47984(17) 0.089(2) Uani 1 d . .
O26B O 0.11685(11) 0.3507(3) 0.51906(16) 0.0647(14) Uani 1 d . .
C61B C 0.12913(16) 0.3315(4) 0.4913(2) 0.0566(19) Uani 1 d . .
C62B C 0.1416(2) 0.3998(6) 0.4685(3) 0.115(4) Uani 1 d . .
C63B C 0.1491(5) 0.3711(8) 0.4313(4) 0.335(13) Uani 1 d . .
H63D H 0.1607 0.3229 0.4356 0.502 Uiso 1 calc . .
H63E H 0.1595 0.4131 0.419 0.502 Uiso 1 calc . .
H63F H 0.1324 0.3578 0.4139 0.502 Uiso 1 calc . .
C64B C 0.1683(3) 0.4239(10) 0.4932(6) 0.256(9) Uani 1 d . .
H64D H 0.1639 0.4463 0.5184 0.385 Uiso 1 calc . .
H64E H 0.1779 0.4646 0.4791 0.385 Uiso 1 calc . .
H64F H 0.1801 0.3765 0.4981 0.385 Uiso 1 calc . .
C65B C 0.1248(3) 0.4728(7) 0.4677(5) 0.236(9) Uani 1 d . .
H65D H 0.1197 0.4837 0.4941 0.354 Uiso 1 calc . .
H65E H 0.108 0.4653 0.4494 0.354 Uiso 1 calc . .
H65F H 0.1354 0.5183 0.4589 0.354 Uiso 1 calc . .
O27B O 0.08816(13) 0.1571(3) 0.48181(16) 0.0777(18) Uani 1 d . .
O28B O 0.06903(10) 0.2503(3) 0.51672(15) 0.0623(14) Uani 1 d . .
C66B C 0.06873(16) 0.2019(5) 0.4889(2) 0.061(2) Uani 1 d . .
C67B C 0.0420(2) 0.1977(6) 0.4607(3) 0.108(4) Uani 1 d . .
C68B C 0.0310(4) 0.2779(7) 0.4521(5) 0.295(12) Uani 1 d . .
H68D H 0.0452 0.3115 0.4419 0.443 Uiso 1 calc . .
H68E H 0.0254 0.3021 0.4762 0.443 Uiso 1 calc . .
H68F H 0.0149 0.2743 0.4323 0.443 Uiso 1 calc . .
C69B C 0.0217(3) 0.1488(13) 0.4776(6) 0.325(13) Uani 1 d . .
H69D H 0.0289 0.094 0.4818 0.488 Uiso 1 calc . .
H69E H 0.0047 0.1472 0.4595 0.488 Uiso 1 calc . .
H69F H 0.0179 0.172 0.5028 0.488 Uiso 1 calc . .
C70B C 0.0482(3) 0.1623(16) 0.4238(4) 0.374(15) Uani 1 d . .
H70D H 0.0612 0.197 0.4117 0.561 Uiso 1 calc . .
H70E H 0.0311 0.1572 0.406 0.561 Uiso 1 calc . .
H70F H 0.0565 0.1089 0.4288 0.561 Uiso 1 calc . .
O29B O 0.07483(11) 0.3865(3) 0.56381(15) 0.0622(14) Uani 1 d . .
O30B O 0.05215(10) 0.3722(3) 0.61719(14) 0.0582(13) Uani 1 d . .
C71B C 0.05622(14) 0.4047(4) 0.5845(2) 0.0523(19) Uani 1 d . .
C72B C 0.03574(16) 0.4713(4) 0.5708(2) 0.069(2) Uani 1 d . .
C73B C 0.00791(17) 0.4346(6) 0.5625(4) 0.133(5) Uani 1 d . .
H73D H 0.0024 0.4106 0.5867 0.2 Uiso 1 calc . .
H73E H 0.0084 0.3927 0.5424 0.2 Uiso 1 calc . .
H73F H -0.0055 0.4761 0.553 0.2 Uiso 1 calc . .
C74B C 0.0440(2) 0.5089(6) 0.5341(3) 0.120(4) Uani 1 d . .
H74D H 0.0444 0.4677 0.5137 0.18 Uiso 1 calc . .
H74E H 0.0624 0.533 0.5396 0.18 Uiso 1 calc . .
H74F H 0.0306 0.5509 0.525 0.18 Uiso 1 calc . .
C75B C 0.0346(2) 0.5336(6) 0.6022(3) 0.125(4) Uani 1 d . .
H75D H 0.029 0.5083 0.626 0.188 Uiso 1 calc . .
H75E H 0.0212 0.5754 0.593 0.188 Uiso 1 calc . .
H75F H 0.053 0.558 0.6082 0.188 Uiso 1 calc . .
O31B O 0.12884(9) 0.3211(3) 0.59857(15) 0.0536(12) Uani 1 d . .
O32B O 0.10845(9) 0.3377(3) 0.65451(13) 0.0441(11) Uani 1 d . .
C76B C 0.12868(15) 0.3336(4) 0.6352(2) 0.0461(17) Uani 1 d . .
C77B C 0.15729(14) 0.3425(4) 0.6575(2) 0.0504(18) Uani 1 d . .
C78B C 0.18091(15) 0.3413(4) 0.6380(3) 0.061(2) Uani 1 d . .
H78B H 0.1798 0.3355 0.6102 0.073 Uiso 1 calc . .
C79B C 0.20606(16) 0.3489(5) 0.6606(3) 0.072(2) Uani 1 d . .
H79B H 0.2223 0.3475 0.6475 0.087 Uiso 1 calc . .
N80B N 0.20898(13) 0.3582(4) 0.7001(2) 0.071(2) Uani 1 d . .
C81B C 0.18583(17) 0.3591(5) 0.7180(3) 0.071(2) Uani 1 d . .
H81B H 0.1874 0.365 0.7458 0.085 Uiso 1 calc . .
C82B C 0.15993(15) 0.3521(5) 0.6980(2) 0.064(2) Uani 1 d . .
H82B H 0.144 0.3538 0.7118 0.077 Uiso 1 calc . .
C91B C 0.0376(3) -0.0093(7) 0.5717(4) 0.143(5) Uani 1 d . .
H91D H 0.0211 0.0243 0.5661 0.215 Uiso 1 calc . .
H91E H 0.0337 -0.0525 0.5899 0.215 Uiso 1 calc . .
H91F H 0.0426 -0.0329 0.5472 0.215 Uiso 1 calc . .
C92B C 0.0588(3) 0.0368(9) 0.5884(6) 0.221(9) Uani 1 d . .
H92C H 0.0587 0.0828 0.5699 0.265 Uiso 1 calc . .
H92D H 0.0512 0.0587 0.6119 0.265 Uiso 1 calc . .
C93B C 0.0854(2) 0.0294(6) 0.6007(3) 0.090(3) Uani 1 d . .
H93C H 0.0856 -0.015 0.62 0.108 Uiso 1 calc . .
H93D H 0.093 0.0057 0.5775 0.108 Uiso 1 calc . .
N94B N 0.1058(2) 0.0761(6) 0.6159(4) 0.168(6) Uani 1 d . .
H94C H 0.0977 0.1003 0.6386 0.202 Uiso 1 calc . .
H94D H 0.1054 0.1199 0.5962 0.202 Uiso 1 calc . .
C95B C 0.1328(2) 0.0732(6) 0.6293(3) 0.091(3) Uani 1 d . .
H95C H 0.1333 0.0283 0.6484 0.109 Uiso 1 calc . .
H95D H 0.141 0.0508 0.6063 0.109 Uiso 1 calc . .
C96B C 0.1526(3) 0.1197(8) 0.6450(6) 0.190(7) Uani 1 d . .
H96C H 0.1444 0.1407 0.6684 0.228 Uiso 1 calc . .
H96D H 0.1515 0.1654 0.6263 0.228 Uiso 1 calc . .
C97B C 0.1804(2) 0.1191(7) 0.6583(4) 0.138(5) Uani 1 d . .
H97D H 0.186 0.1725 0.6686 0.208 Uiso 1 calc . .
H97E H 0.1911 0.1055 0.6365 0.208 Uiso 1 calc . .
H97F H 0.184 0.0789 0.6792 0.208 Uiso 1 calc . .
Ni1C Ni 0.24827(2) 0.36889(6) 0.73203(4) 0.0727(3) Uani 1 d . .
O1C O 0.26121(12) 0.2713(4) 0.7038(2) 0.101(2) Uani 1 d . .
O2C O 0.23681(12) 0.2995(4) 0.7766(2) 0.094(2) Uani 1 d . .
C1C C 0.2757(3) 0.1393(7) 0.6928(6) 0.218(8) Uani 1 d . .
H1C1 H 0.2783 0.1645 0.6675 0.326 Uiso 1 calc . .
H1C2 H 0.2626 0.0944 0.6884 0.326 Uiso 1 calc . .
H1C3 H 0.2934 0.1191 0.7052 0.326 Uiso 1 calc . .
C2C C 0.2642(3) 0.2016(8) 0.7198(6) 0.130(5) Uani 1 d . .
C3C C 0.2582(3) 0.1832(9) 0.7567(6) 0.142(5) Uani 1 d . .
H3C H 0.2631 0.1302 0.7652 0.171 Uiso 1 calc . .
C4C C 0.2459(2) 0.2293(7) 0.7840(5) 0.116(4) Uani 1 d . .
C5C C 0.2432(2) 0.1964(8) 0.8254(4) 0.158(6) Uani 1 d . .
H5C1 H 0.2343 0.2368 0.8407 0.236 Uiso 1 calc . .
H5C2 H 0.2617 0.1841 0.8385 0.236 Uiso 1 calc . .
H5C3 H 0.232 0.1472 0.8234 0.236 Uiso 1 calc . .
O3C O 0.23529(11) 0.4661(4) 0.7601(2) 0.0851(19) Uani 1 d . .
O4C O 0.26029(11) 0.4380(4) 0.6882(2) 0.0871(19) Uani 1 d . .
C6C C 0.2220(3) 0.6002(7) 0.7718(4) 0.161(6) Uani 1 d . .
H6C1 H 0.2171 0.5751 0.7961 0.242 Uiso 1 calc . .
H6C2 H 0.2054 0.6244 0.7577 0.242 Uiso 1 calc . .
H6C3 H 0.2359 0.6421 0.7783 0.242 Uiso 1 calc . .
C7C C 0.2334(2) 0.5371(7) 0.7462(4) 0.099(3) Uani 1 d . .
C8C C 0.2420(2) 0.5588(7) 0.7098(4) 0.110(4) Uani 1 d . .
H8C H 0.2393 0.6137 0.7025 0.132 Uiso 1 calc . .
C9C C 0.2539(2) 0.5101(8) 0.6827(4) 0.099(3) Uani 1 d . .
C10C C 0.2584(3) 0.5488(8) 0.6433(4) 0.144(5) Uani 1 d . .
H10G H 0.2668 0.5094 0.6269 0.216 Uiso 1 calc . .
H10H H 0.2707 0.5953 0.6479 0.216 Uiso 1 calc . .
H10I H 0.2406 0.5664 0.6299 0.216 Uiso 1 calc . .
N3D N 0.2834(8) 0.163(2) 0.1022(10) 0.50(2) Uiso 1 d . .
C2D C 0.3209(7) 0.1626(15) 0.1178(8) 0.289(12) Uiso 1 d . .
C1D C 0.3563(9) 0.155(2) 0.1204(11) 0.44(2) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cr1A O30A 1.958(5) . ?
Cr1A F8A 1.973(4) . ?
Cr1A O1A 1.986(5) . ?
Cr1A O3A 1.997(5) . ?
Cr1A F1A 1.997(4) . ?
Cr1A O32A 2.017(4) . ?
Cr2A F1A 1.896(4) . ?
Cr2A O2A 1.940(5) . ?
Cr2A O4A 1.941(5) . ?
Cr2A F2A 1.947(4) . ?
Cr2A O7A 1.966(5) . ?
Cr2A O5A 1.976(5) . ?
Cr3A F2A 1.917(4) . ?
Cr3A O6A 1.931(6) . ?
Cr3A F3A 1.933(4) . ?
Cr3A O8A 1.958(5) . ?
Cr3A O9A 1.965(6) . ?
Cr3A O11A 1.966(6) . ?
Cr4A F3A 1.911(4) . ?
Cr4A F4A 1.933(4) . ?
Cr4A O12A 1.933(7) . ?
Cr4A O10A 1.950(7) . ?
Cr4A O13A 1.943(6) . ?
Cr4A O15A 1.975(7) . ?
Cr5A F5A 1.917(4) . ?
Cr5A F4A 1.922(4) . ?
Cr5A O16A 1.936(6) . ?
Cr5A O14A 1.942(5) . ?
Cr5A O19A 1.947(6) . ?
Cr5A O17A 1.959(6) . ?
Cr6A F5A 1.920(4) . ?
Cr6A F6A 1.925(4) . ?
Cr6A O23A 1.944(6) . ?
Cr6A O21A 1.948(6) . ?
Cr6A O18A 1.962(6) . ?
Cr6A O20A 1.965(6) . ?
Cr7A F7A 1.895(4) . ?
Cr7A O25A 1.931(6) . ?
Cr7A O27A 1.940(6) . ?
Cr7A F6A 1.941(4) . ?
Cr7A O22A 1.957(6) . ?
Cr7A O24A 1.960(6) . ?
Cr8A O29A 1.963(5) . ?
Cr8A F8A 1.969(4) . ?
Cr8A O26A 1.979(5) . ?
Cr8A O31A 1.980(5) . ?
Cr8A F7A 1.988(4) . ?
Cr8A O28A 1.991(5) . ?
O1A C1A 1.242(8) . ?
O2A C1A 1.273(8) . ?
C1A C2A 1.526(9) . ?
C2A C3A 1.453(10) . ?
C2A C5A 1.473(10) . ?
C2A C4A 1.479(10) . ?
O3A C6A 1.252(9) . ?
O4A C6A 1.267(9) . ?
C6A C7A 1.524(9) . ?
C7A C8A 1.449(10) . ?
C7A C9A 1.472(11) . ?
C7A C10A 1.479(11) . ?
O5A C11A 1.241(9) . ?
O6A C11A 1.257(9) . ?
C11A C12A 1.520(9) . ?
C12A C15A 1.444(10) . ?
C12A C13A 1.438(11) . ?
C12A C14A 1.471(11) . ?
O7A C16A 1.256(8) . ?
O8A C16A 1.259(8) . ?
C16A C17A 1.524(9) . ?
C17A C18A 1.494(9) . ?
C17A C19A 1.506(10) . ?
C17A C20A 1.508(9) . ?
O9A C21A 1.233(10) . ?
O10A C21A 1.258(11) . ?
C21A C22A 1.526(9) . ?
C22A C25A 1.481(10) . ?
C22A C24A 1.483(10) . ?
C22A C23A 1.492(10) . ?
O11A C26A 1.240(10) . ?
O12A C26A 1.265(10) . ?
C26A C27A 1.523(9) . ?
C27A C30A 1.458(11) . ?
C27A C29A 1.474(11) . ?
C27A C28A 1.482(11) . ?
O13A C31A 1.236(10) . ?
O14A C31A 1.267(10) . ?
C31A C32A 1.533(9) . ?
C32A C35A 1.443(10) . ?
C32A C34A 1.473(11) . ?
C32A C33A 1.465(11) . ?
O15A C36A 1.248(11) . ?
O16A C36A 1.251(11) . ?
C36A C37A 1.555(10) . ?
C37A C40A 1.472(10) . ?
C37A C39A 1.484(11) . ?
C37A C38A 1.496(11) . ?
O17A C41A 1.248(10) . ?
O18A C41A 1.260(10) . ?
C41A C42A 1.525(10) . ?
C42A C45A 1.464(10) . ?
C42A C44A 1.466(11) . ?
C42A C43A 1.493(11) . ?
O19A C46A 1.241(11) . ?
O20A C46A 1.277(11) . ?
C46A C47A 1.537(10) . ?
C47A C50A 1.453(11) . ?
C47A C49A 1.467(11) . ?
C47A C48A 1.478(11) . ?
O21A C51A 1.243(9) . ?
O22A C51A 1.242(9) . ?
C51A C52A 1.526(9) . ?
C52A C55A 1.497(9) . ?
C52A C54A 1.499(10) . ?
C52A C53A 1.509(10) . ?
O23A C56A 1.251(9) . ?
O24A C56A 1.257(9) . ?
C56A C57A 1.527(9) . ?
C57A C60A 1.485(9) . ?
C57A C58A 1.497(9) . ?
C57A C59A 1.509(9) . ?
O25A C61A 1.252(9) . ?
O26A C61A 1.233(9) . ?
C61A C62A 1.536(9) . ?
C62A C63A 1.454(10) . ?
C62A C65A 1.471(11) . ?
C62A C64A 1.503(11) . ?
O27A C66A 1.233(9) . ?
O28A C66A 1.240(9) . ?
C66A C67A 1.548(9) . ?
C67A C69A 1.457(10) . ?
C67A C70A 1.477(11) . ?
C67A C68A 1.481(11) . ?
O29A C71A 1.250(9) . ?
O30A C71A 1.258(9) . ?
C71A C72A 1.538(8) . ?
C72A C75A 1.474(10) . ?
C72A C74A 1.484(10) . ?
C72A C73A 1.503(10) . ?
O31A C76A 1.262(8) . ?
O32A C76A 1.238(8) . ?
C76A C77A 1.526(9) . ?
C77A C78A 1.378(10) . ?
C77A C82A 1.393(10) . ?
C78A C79A 1.370(10) . ?
C79A N80A 1.311(10) . ?
N80A C81A 1.329(10) . ?
N80A Ni1C 2.122(6) . ?
C81A C82A 1.348(10) . ?
C91A C92A 1.381(16) . ?
C92A C93A 1.326(16) . ?
C93A N94A 1.383(13) . ?
N94A C95A 1.397(13) . ?
C95A C96A 1.323(15) . ?
C96A C97A 1.437(15) . ?
Cr1B O30B 1.951(5) . ?
Cr1B F8B 1.975(4) . ?
Cr1B F1B 1.987(3) . ?
Cr1B O3B 2.000(5) . ?
Cr1B O1B 1.999(5) . ?
Cr1B O32B 2.008(4) . ?
Cr2B F1B 1.890(4) . ?
Cr2B O2B 1.935(5) . ?
Cr2B O4B 1.939(5) . ?
Cr2B F2B 1.945(4) . ?
Cr2B O7B 1.967(5) . ?
Cr2B O5B 1.977(5) . ?
Cr3B F2B 1.921(3) . ?
Cr3B O6B 1.937(5) . ?
Cr3B F3B 1.936(4) . ?
Cr3B O8B 1.948(5) . ?
Cr3B O9B 1.951(5) . ?
Cr3B O11B 1.965(5) . ?
Cr4B F3B 1.917(4) . ?
Cr4B F4B 1.942(4) . ?
Cr4B O13B 1.941(5) . ?
Cr4B O12B 1.940(5) . ?
Cr4B O10B 1.951(5) . ?
Cr4B O15B 1.967(5) . ?
Cr5B F5B 1.923(4) . ?
Cr5B F4B 1.922(4) . ?
Cr5B O16B 1.954(5) . ?
Cr5B O14B 1.953(5) . ?
Cr5B O17B 1.961(5) . ?
Cr5B O19B 1.960(5) . ?
Cr6B F6B 1.925(4) . ?
Cr6B F5B 1.929(4) . ?
Cr6B O21B 1.959(5) . ?
Cr6B O23B 1.962(5) . ?
Cr6B O18B 1.964(5) . ?
Cr6B O20B 1.973(5) . ?
Cr7B F7B 1.889(4) . ?
Cr7B O25B 1.928(5) . ?
Cr7B O27B 1.934(6) . ?
Cr7B F6B 1.937(4) . ?
Cr7B O24B 1.966(6) . ?
Cr7B O22B 1.968(6) . ?
Cr8B O29B 1.975(5) . ?
Cr8B F8B 1.976(4) . ?
Cr8B O26B 1.981(5) . ?
Cr8B O28B 1.991(5) . ?
Cr8B F7B 1.994(4) . ?
Cr8B O31B 2.003(5) . ?
O1B C1B 1.244(8) . ?
O2B C1B 1.262(8) . ?
C1B C2B 1.530(8) . ?
C2B C5B 1.472(9) . ?
C2B C4B 1.490(9) . ?
C2B C3B 1.488(10) . ?
O3B C6B 1.243(9) . ?
O4B C6B 1.285(8) . ?
C6B C7B 1.516(8) . ?
C7B C8B 1.453(10) . ?
C7B C10B 1.460(10) . ?
C7B C9B 1.469(11) . ?
O5B C11B 1.240(8) . ?
O6B C11B 1.270(9) . ?
C11B C12B 1.507(8) . ?
C12B C13B 1.429(10) . ?
C12B C15B 1.470(10) . ?
C12B C14B 1.481(10) . ?
O7B C16B 1.264(8) . ?
O8B C16B 1.250(8) . ?
C16B C17B 1.527(8) . ?
C17B C20B 1.441(10) . ?
C17B C19B 1.457(10) . ?
C17B C18B 1.458(10) . ?
O9B C21B 1.248(9) . ?
O10B C21B 1.269(9) . ?
C21B C22B 1.524(9) . ?
C22B C25B 1.429(10) . ?
C22B C24B 1.460(11) . ?
C22B C23B 1.469(11) . ?
O11B C26B 1.267(9) . ?
O12B C26B 1.268(9) . ?
C26B C27B 1.518(8) . ?
C27B C28B 1.476(9) . ?
C27B C29B 1.510(9) . ?
C27B C30B 1.512(10) . ?
O13B C31B 1.267(9) . ?
O14B C31B 1.248(9) . ?
C31B C32B 1.517(8) . ?
C32B C34B 1.478(9) . ?
C32B C35B 1.480(9) . ?
C32B C33B 1.497(9) . ?
O15B C36B 1.247(9) . ?
O16B C36B 1.278(9) . ?
C36B C37B 1.521(9) . ?
C37B C39B 1.444(10) . ?
C37B C38B 1.492(10) . ?
C37B C40B 1.504(10) . ?
O17B C41B 1.253(9) . ?
O18B C41B 1.258(9) . ?
C41B C42B 1.516(9) . ?
C42B C43B 1.471(10) . ?
C42B C45B 1.485(10) . ?
C42B C44B 1.499(10) . ?
O19B C46B 1.259(9) . ?
O20B C46B 1.264(9) . ?
C46B C47B 1.529(9) . ?
C47B C50B 1.454(10) . ?
C47B C49B 1.492(10) . ?
C47B C48B 1.501(10) . ?
O21B C51B 1.246(9) . ?
O22B C51B 1.237(9) . ?
C51B C52B 1.524(9) . ?
C52B C54B 1.468(10) . ?
C52B C55B 1.482(10) . ?
C52B C53B 1.514(11) . ?
O23B C56B 1.234(9) . ?
O24B C56B 1.252(9) . ?
C56B C57B 1.533(9) . ?
C57B C58B 1.481(9) . ?
C57B C60B 1.497(10) . ?
C57B C59B 1.513(10) . ?
O25B C61B 1.271(9) . ?
O26B C61B 1.217(9) . ?
C61B C62B 1.535(9) . ?
C62B C63B 1.443(11) . ?
C62B C65B 1.459(10) . ?
C62B C64B 1.524(11) . ?
O27B C66B 1.246(9) . ?
O28B C66B 1.244(9) . ?
C66B C67B 1.533(9) . ?
C67B C69B 1.445(11) . ?
C67B C70B 1.451(11) . ?
C67B C68B 1.454(10) . ?
O29B C71B 1.244(8) . ?
O30B C71B 1.275(8) . ?
C71B C72B 1.528(8) . ?
C72B C73B 1.484(9) . ?
C72B C74B 1.494(9) . ?
C72B C75B 1.495(9) . ?
O31B C76B 1.271(8) . ?
O32B C76B 1.243(8) . ?
C76B C77B 1.520(9) . ?
C77B C78B 1.390(10) . ?
C77B C82B 1.384(10) . ?
C78B C79B 1.380(10) . ?
C79B N80B 1.352(11) . ?
N80B C81B 1.337(10) . ?
N80B Ni1C 2.105(6) . ?
C81B C82B 1.372(10) . ?
C91B C92B 1.361(15) . ?
C92B C93B 1.321(15) . ?
C93B N94B 1.321(12) . ?
N94B C95B 1.343(13) . ?
C95B C96B 1.304(15) . ?
C96B C97B 1.383(15) . ?
Ni1C O3C 2.013(6) . ?
Ni1C O1C 2.020(7) . ?
Ni1C O4C 2.023(7) . ?
Ni1C O2C 2.034(7) . ?
O1C C2C 1.281(14) . ?
O2C C4C 1.261(12) . ?
C1C C2C 1.529(18) . ?
C2C C3C 1.360(19) . ?
C3C C4C 1.390(19) . ?
C4C C5C 1.536(17) . ?
O3C C7C 1.270(12) . ?
O4C C9C 1.245(12) . ?
C6C C7C 1.510(15) . ?
C7C C8C 1.400(16) . ?
C8C C9C 1.401(16) . ?
C9C C10C 1.527(15) . ?
N3D C2D 1.84(3) . ?
C2D C1D 1.72(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30A Cr1A F8A 92.14(19) . . ?
O30A Cr1A O1A 89.0(2) . . ?
F8A Cr1A O1A 176.93(18) . . ?
O30A Cr1A O3A 90.3(2) . . ?
F8A Cr1A O3A 91.37(19) . . ?
O1A Cr1A O3A 91.5(2) . . ?
O30A Cr1A F1A 177.5(2) . . ?
F8A Cr1A F1A 85.83(15) . . ?
O1A Cr1A F1A 93.13(18) . . ?
O3A Cr1A F1A 88.34(18) . . ?
O30A Cr1A O32A 97.1(2) . . ?
F8A Cr1A O32A 90.40(17) . . ?
O1A Cr1A O32A 86.6(2) . . ?
O3A Cr1A O32A 172.4(2) . . ?
F1A Cr1A O32A 84.38(17) . . ?
F1A Cr2A O2A 93.1(2) . . ?
F1A Cr2A O4A 92.78(19) . . ?
O2A Cr2A O4A 92.8(2) . . ?
F1A Cr2A F2A 87.37(16) . . ?
O2A Cr2A F2A 176.9(2) . . ?
O4A Cr2A F2A 90.26(19) . . ?
F1A Cr2A O7A 88.6(2) . . ?
O2A Cr2A O7A 87.8(2) . . ?
O4A Cr2A O7A 178.5(2) . . ?
F2A Cr2A O7A 89.20(19) . . ?
F1A Cr2A O5A 178.6(2) . . ?
O2A Cr2A O5A 87.6(2) . . ?
O4A Cr2A O5A 88.4(2) . . ?
F2A Cr2A O5A 91.8(2) . . ?
O7A Cr2A O5A 90.2(2) . . ?
F2A Cr3A O6A 92.0(2) . . ?
F2A Cr3A F3A 88.73(17) . . ?
O6A Cr3A F3A 179.2(2) . . ?
F2A Cr3A O8A 92.3(2) . . ?
O6A Cr3A O8A 91.1(3) . . ?
F3A Cr3A O8A 88.9(2) . . ?
F2A Cr3A O9A 178.5(2) . . ?
O6A Cr3A O9A 86.7(3) . . ?
F3A Cr3A O9A 92.6(2) . . ?
O8A Cr3A O9A 88.5(2) . . ?
F2A Cr3A O11A 88.6(2) . . ?
O6A Cr3A O11A 89.8(3) . . ?
F3A Cr3A O11A 90.1(2) . . ?
O8A Cr3A O11A 178.7(3) . . ?
O9A Cr3A O11A 90.5(3) . . ?
F3A Cr4A F4A 89.59(17) . . ?
F3A Cr4A O12A 90.5(2) . . ?
F4A Cr4A O12A 90.1(2) . . ?
F3A Cr4A O10A 91.5(2) . . ?
F4A Cr4A O10A 177.6(3) . . ?
O12A Cr4A O10A 92.1(3) . . ?
F3A Cr4A O13A 177.7(3) . . ?
F4A Cr4A O13A 92.7(2) . . ?
O12A Cr4A O13A 89.9(3) . . ?
O10A Cr4A O13A 86.2(3) . . ?
F3A Cr4A O15A 88.9(2) . . ?
F4A Cr4A O15A 89.9(2) . . ?
O12A Cr4A O15A 179.4(3) . . ?
O10A Cr4A O15A 88.0(3) . . ?
O13A Cr4A O15A 90.7(3) . . ?
F5A Cr5A F4A 88.29(17) . . ?
F5A Cr5A O16A 88.3(2) . . ?
F4A Cr5A O16A 92.8(2) . . ?
F5A Cr5A O14A 179.6(3) . . ?
F4A Cr5A O14A 91.7(2) . . ?
O16A Cr5A O14A 92.1(3) . . ?
F5A Cr5A O19A 90.2(2) . . ?
F4A Cr5A O19A 89.9(2) . . ?
O16A Cr5A O19A 177.0(3) . . ?
O14A Cr5A O19A 89.3(3) . . ?
F5A Cr5A O17A 93.5(2) . . ?
F4A Cr5A O17A 178.2(2) . . ?
O16A Cr5A O17A 87.5(3) . . ?
O14A Cr5A O17A 86.6(2) . . ?
O19A Cr5A O17A 90.0(3) . . ?
F5A Cr6A F6A 87.84(17) . . ?
F5A Cr6A O23A 90.4(2) . . ?
F6A Cr6A O23A 91.6(2) . . ?
F5A Cr6A O21A 178.5(2) . . ?
F6A Cr6A O21A 93.7(2) . . ?
O23A Cr6A O21A 89.4(3) . . ?
F5A Cr6A O18A 91.0(2) . . ?
F6A Cr6A O18A 178.6(2) . . ?
O23A Cr6A O18A 89.1(3) . . ?
O21A Cr6A O18A 87.5(3) . . ?
F5A Cr6A O20A 91.6(2) . . ?
F6A Cr6A O20A 89.5(2) . . ?
O23A Cr6A O20A 177.7(3) . . ?
O21A Cr6A O20A 88.5(3) . . ?
O18A Cr6A O20A 89.8(3) . . ?
F7A Cr7A O25A 94.5(2) . . ?
F7A Cr7A O27A 91.0(2) . . ?
O25A Cr7A O27A 91.7(3) . . ?
F7A Cr7A F6A 89.01(16) . . ?
O25A Cr7A F6A 176.1(2) . . ?
O27A Cr7A F6A 89.9(2) . . ?
F7A Cr7A O22A 179.1(2) . . ?
O25A Cr7A O22A 86.4(3) . . ?
O27A Cr7A O22A 88.8(3) . . ?
F6A Cr7A O22A 90.1(2) . . ?
F7A Cr7A O24A 89.9(2) . . ?
O25A Cr7A O24A 88.1(3) . . ?
O27A Cr7A O24A 179.1(3) . . ?
F6A Cr7A O24A 90.2(2) . . ?
O22A Cr7A O24A 90.3(3) . . ?
O29A Cr8A F8A 92.97(18) . . ?
O29A Cr8A O26A 87.5(2) . . ?
F8A Cr8A O26A 177.5(2) . . ?
O29A Cr8A O31A 96.7(2) . . ?
F8A Cr8A O31A 89.13(18) . . ?
O26A Cr8A O31A 88.3(2) . . ?
O29A Cr8A F7A 177.8(2) . . ?
F8A Cr8A F7A 86.96(15) . . ?
O26A Cr8A F7A 92.69(18) . . ?
O31A Cr8A F7A 85.56(17) . . ?
O29A Cr8A O28A 88.8(2) . . ?
F8A Cr8A O28A 90.75(19) . . ?
O26A Cr8A O28A 91.7(2) . . ?
O31A Cr8A O28A 174.5(2) . . ?
F7A Cr8A O28A 88.94(18) . . ?
Cr2A F1A Cr1A 121.64(19) . . ?
Cr3A F2A Cr2A 124.0(2) . . ?
Cr4A F3A Cr3A 124.3(2) . . ?
Cr5A F4A Cr4A 121.8(2) . . ?
Cr5A F5A Cr6A 123.0(2) . . ?
Cr6A F6A Cr7A 123.8(2) . . ?
Cr7A F7A Cr8A 122.56(19) . . ?
C1A O1A Cr1A 134.0(5) . . ?
C1A O2A Cr2A 131.4(5) . . ?
O1A C1A O2A 125.2(7) . . ?
O1A C1A C2A 119.3(7) . . ?
O2A C1A C2A 115.4(7) . . ?
C3A C2A C5A 109.8(8) . . ?
C3A C2A C4A 108.7(9) . . ?
C5A C2A C4A 107.2(9) . . ?
C3A C2A C1A 111.0(7) . . ?
C5A C2A C1A 110.6(8) . . ?
C4A C2A C1A 109.5(7) . . ?
C6A O3A Cr1A 129.7(5) . . ?
C6A O4A Cr2A 135.2(5) . . ?
O3A C6A O4A 126.1(6) . . ?
O3A C6A C7A 116.4(7) . . ?
O4A C6A C7A 117.4(7) . . ?
C8A C7A C9A 111.1(12) . . ?
C8A C7A C10A 110.6(11) . . ?
C9A C7A C10A 106.9(11) . . ?
C8A C7A C6A 109.5(8) . . ?
C9A C7A C6A 107.4(8) . . ?
C10A C7A C6A 111.3(8) . . ?
C11A O5A Cr2A 135.5(5) . . ?
C11A O6A Cr3A 132.4(5) . . ?
O5A C11A O6A 125.8(7) . . ?
O5A C11A C12A 117.7(8) . . ?
O6A C11A C12A 116.4(8) . . ?
C15A C12A C13A 114.8(12) . . ?
C15A C12A C14A 105.8(12) . . ?
C13A C12A C14A 104.7(13) . . ?
C15A C12A C11A 112.5(8) . . ?
C13A C12A C11A 111.4(9) . . ?
C14A C12A C11A 106.8(9) . . ?
C16A O7A Cr2A 133.2(5) . . ?
C16A O8A Cr3A 135.1(5) . . ?
O8A C16A O7A 124.9(6) . . ?
O8A C16A C17A 117.2(7) . . ?
O7A C16A C17A 117.9(7) . . ?
C18A C17A C19A 110.1(8) . . ?
C18A C17A C20A 111.6(8) . . ?
C19A C17A C20A 110.6(8) . . ?
C18A C17A C16A 110.2(7) . . ?
C19A C17A C16A 104.3(7) . . ?
C20A C17A C16A 109.7(6) . . ?
C21A O9A Cr3A 136.1(6) . . ?
C21A O10A Cr4A 132.6(6) . . ?
O9A C21A O10A 124.5(7) . . ?
O9A C21A C22A 118.3(9) . . ?
O10A C21A C22A 117.2(9) . . ?
C25A C22A C24A 110.7(9) . . ?
C25A C22A C23A 110.2(10) . . ?
C24A C22A C23A 109.2(11) . . ?
C25A C22A C21A 111.8(8) . . ?
C24A C22A C21A 107.1(9) . . ?
C23A C22A C21A 107.8(8) . . ?
C26A O11A Cr3A 132.7(6) . . ?
C26A O12A Cr4A 137.1(6) . . ?
O11A C26A O12A 124.7(7) . . ?
O11A C26A C27A 119.6(9) . . ?
O12A C26A C27A 115.4(9) . . ?
C30A C27A C29A 114.6(13) . . ?
C30A C27A C28A 107.6(11) . . ?
C29A C27A C28A 106.8(12) . . ?
C30A C27A C26A 110.0(9) . . ?
C29A C27A C26A 106.6(9) . . ?
C28A C27A C26A 111.2(10) . . ?
C31A O13A Cr4A 134.9(6) . . ?
C31A O14A Cr5A 129.4(5) . . ?
O13A C31A O14A 125.0(7) . . ?
O13A C31A C32A 117.9(9) . . ?
O14A C31A C32A 116.7(8) . . ?
C35A C32A C34A 114.6(11) . . ?
C35A C32A C33A 109.3(10) . . ?
C34A C32A C33A 106.8(12) . . ?
C35A C32A C31A 111.5(8) . . ?
C34A C32A C31A 105.0(8) . . ?
C33A C32A C31A 109.4(9) . . ?
C36A O15A Cr4A 129.6(6) . . ?
C36A O16A Cr5A 134.4(6) . . ?
O15A C36A O16A 125.8(8) . . ?
O15A C36A C37A 117.1(10) . . ?
O16A C36A C37A 117.0(10) . . ?
C40A C37A C39A 114.8(12) . . ?
C40A C37A C38A 111.4(10) . . ?
C39A C37A C38A 103.9(11) . . ?
C40A C37A C36A 107.5(8) . . ?
C39A C37A C36A 108.1(9) . . ?
C38A C37A C36A 111.0(9) . . ?
C41A O17A Cr5A 134.6(5) . . ?
C41A O18A Cr6A 129.3(6) . . ?
O17A C41A O18A 124.7(7) . . ?
O17A C41A C42A 118.7(8) . . ?
O18A C41A C42A 116.6(9) . . ?
C45A C42A C44A 109.5(12) . . ?
C45A C42A C43A 113.5(12) . . ?
C44A C42A C43A 102.4(12) . . ?
C45A C42A C41A 112.3(9) . . ?
C44A C42A C41A 108.7(10) . . ?
C43A C42A C41A 110.0(10) . . ?
C46A O19A Cr5A 127.2(6) . . ?
C46A O20A Cr6A 134.6(6) . . ?
O19A C46A O20A 126.3(8) . . ?
O19A C46A C47A 119.0(9) . . ?
O20A C46A C47A 114.7(9) . . ?
C50A C47A C49A 110.5(12) . . ?
C50A C47A C48A 109.7(13) . . ?
C49A C47A C48A 105.5(12) . . ?
C50A C47A C46A 114.1(9) . . ?
C49A C47A C46A 110.0(9) . . ?
C48A C47A C46A 106.6(10) . . ?
C51A O21A Cr6A 134.8(5) . . ?
C51A O22A Cr7A 136.2(6) . . ?
O22A C51A O21A 124.2(7) . . ?
O22A C51A C52A 116.7(8) . . ?
O21A C51A C52A 119.1(8) . . ?
C55A C52A C54A 111.0(9) . . ?
C55A C52A C53A 110.6(9) . . ?
C54A C52A C53A 109.4(10) . . ?
C55A C52A C51A 111.4(8) . . ?
C54A C52A C51A 108.1(8) . . ?
C53A C52A C51A 106.1(8) . . ?
C56A O23A Cr6A 133.5(5) . . ?
C56A O24A Cr7A 137.6(5) . . ?
O24A C56A O23A 124.2(7) . . ?
O24A C56A C57A 116.4(7) . . ?
O23A C56A C57A 119.0(7) . . ?
C60A C57A C58A 108.9(8) . . ?
C60A C57A C59A 110.4(8) . . ?
C58A C57A C59A 108.5(8) . . ?
C60A C57A C56A 111.6(7) . . ?
C58A C57A C56A 110.3(7) . . ?
C59A C57A C56A 107.2(7) . . ?
C61A O25A Cr7A 135.6(5) . . ?
C61A O26A Cr8A 133.5(5) . . ?
O26A C61A O25A 126.1(7) . . ?
O26A C61A C62A 117.8(8) . . ?
O25A C61A C62A 116.2(8) . . ?
C63A C62A C65A 114.7(11) . . ?
C63A C62A C64A 105.0(11) . . ?
C65A C62A C64A 108.2(12) . . ?
C63A C62A C61A 112.7(8) . . ?
C65A C62A C61A 109.1(9) . . ?
C64A C62A C61A 106.7(9) . . ?
C66A O27A Cr7A 134.6(5) . . ?
C66A O28A Cr8A 135.1(5) . . ?
O27A C66A O28A 125.9(7) . . ?
O27A C66A C67A 116.9(8) . . ?
O28A C66A C67A 117.1(8) . . ?
C69A C67A C70A 111.5(11) . . ?
C69A C67A C68A 109.5(11) . . ?
C70A C67A C68A 109.1(12) . . ?
C69A C67A C66A 111.6(8) . . ?
C70A C67A C66A 105.8(8) . . ?
C68A C67A C66A 109.3(8) . . ?
C71A O29A Cr8A 134.3(5) . . ?
C71A O30A Cr1A 132.6(5) . . ?
O29A C71A O30A 126.6(6) . . ?
O29A C71A C72A 117.9(7) . . ?
O30A C71A C72A 115.4(7) . . ?
C75A C72A C74A 111.5(9) . . ?
C75A C72A C73A 111.0(10) . . ?
C74A C72A C73A 107.6(10) . . ?
C75A C72A C71A 110.3(7) . . ?
C74A C72A C71A 109.0(7) . . ?
C73A C72A C71A 107.4(7) . . ?
C76A O31A Cr8A 132.3(4) . . ?
C76A O32A Cr1A 131.5(5) . . ?
O32A C76A O31A 127.3(6) . . ?
O32A C76A C77A 117.0(7) . . ?
O31A C76A C77A 115.8(6) . . ?
C78A C77A C82A 117.3(7) . . ?
C78A C77A C76A 122.3(7) . . ?
C82A C77A C76A 120.4(7) . . ?
C79A C78A C77A 118.6(8) . . ?
N80A C79A C78A 123.9(8) . . ?
C79A N80A C81A 117.6(7) . . ?
C79A N80A Ni1C 124.1(6) . . ?
C81A N80A Ni1C 118.3(6) . . ?
N80A C81A C82A 123.1(8) . . ?
C81A C82A C77A 119.6(8) . . ?
C93A C92A C91A 129.6(16) . . ?
C92A C93A N94A 130.9(12) . . ?
C93A N94A C95A 134.1(10) . . ?
C96A C95A N94A 130.5(11) . . ?
C95A C96A C97A 130.8(13) . . ?
O30B Cr1B F8B 92.66(18) . . ?
O30B Cr1B F1B 178.64(19) . . ?
F8B Cr1B F1B 87.20(15) . . ?
O30B Cr1B O3B 90.0(2) . . ?
F8B Cr1B O3B 90.84(18) . . ?
F1B Cr1B O3B 88.63(18) . . ?
O30B Cr1B O1B 88.3(2) . . ?
F8B Cr1B O1B 178.10(18) . . ?
F1B Cr1B O1B 91.88(17) . . ?
O3B Cr1B O1B 90.8(2) . . ?
O30B Cr1B O32B 96.36(19) . . ?
F8B Cr1B O32B 91.17(17) . . ?
F1B Cr1B O32B 85.00(16) . . ?
O3B Cr1B O32B 173.22(19) . . ?
O1B Cr1B O32B 87.1(2) . . ?
F1B Cr2B O2B 93.55(19) . . ?
F1B Cr2B O4B 92.95(18) . . ?
O2B Cr2B O4B 92.4(2) . . ?
F1B Cr2B F2B 87.22(15) . . ?
O2B Cr2B F2B 177.5(2) . . ?
O4B Cr2B F2B 89.89(18) . . ?
F1B Cr2B O7B 88.96(19) . . ?
O2B Cr2B O7B 87.6(2) . . ?
O4B Cr2B O7B 178.1(2) . . ?
F2B Cr2B O7B 90.00(18) . . ?
F1B Cr2B O5B 178.78(19) . . ?
O2B Cr2B O5B 87.5(2) . . ?
O4B Cr2B O5B 87.7(2) . . ?
F2B Cr2B O5B 91.74(18) . . ?
O7B Cr2B O5B 90.4(2) . . ?
F2B Cr3B O6B 92.06(19) . . ?
F2B Cr3B F3B 88.08(15) . . ?
O6B Cr3B F3B 179.8(2) . . ?
F2B Cr3B O8B 92.92(18) . . ?
O6B Cr3B O8B 91.2(2) . . ?
F3B Cr3B O8B 88.92(19) . . ?
F2B Cr3B O9B 178.9(2) . . ?
O6B Cr3B O9B 86.9(2) . . ?
F3B Cr3B O9B 92.95(19) . . ?
O8B Cr3B O9B 87.6(2) . . ?
F2B Cr3B O11B 88.42(18) . . ?
O6B Cr3B O11B 89.6(2) . . ?
F3B Cr3B O11B 90.24(19) . . ?
O8B Cr3B O11B 178.4(2) . . ?
O9B Cr3B O11B 91.1(2) . . ?
F3B Cr4B F4B 88.32(15) . . ?
F3B Cr4B O13B 177.91(19) . . ?
F4B Cr4B O13B 93.72(19) . . ?
F3B Cr4B O12B 91.40(18) . . ?
F4B Cr4B O12B 89.34(19) . . ?
O13B Cr4B O12B 88.2(2) . . ?
F3B Cr4B O10B 91.02(19) . . ?
F4B Cr4B O10B 178.5(2) . . ?
O13B Cr4B O10B 87.0(2) . . ?
O12B Cr4B O10B 92.0(2) . . ?
F3B Cr4B O15B 90.21(18) . . ?
F4B Cr4B O15B 89.47(18) . . ?
O13B Cr4B O15B 90.2(2) . . ?
O12B Cr4B O15B 178.0(2) . . ?
O10B Cr4B O15B 89.2(2) . . ?
F5B Cr5B F4B 89.73(16) . . ?
F5B Cr5B O16B 88.42(18) . . ?
F4B Cr5B O16B 92.10(19) . . ?
F5B Cr5B O14B 179.6(2) . . ?
F4B Cr5B O14B 90.18(19) . . ?
O16B Cr5B O14B 91.2(2) . . ?
F5B Cr5B O17B 93.69(18) . . ?
F4B Cr5B O17B 176.55(19) . . ?
O16B Cr5B O17B 87.6(2) . . ?
O14B Cr5B O17B 86.4(2) . . ?
F5B Cr5B O19B 90.49(19) . . ?
F4B Cr5B O19B 90.83(19) . . ?
O16B Cr5B O19B 176.9(2) . . ?
O14B Cr5B O19B 89.9(2) . . ?
O17B Cr5B O19B 89.6(2) . . ?
F6B Cr6B F5B 88.39(16) . . ?
F6B Cr6B O21B 92.7(2) . . ?
F5B Cr6B O21B 178.8(2) . . ?
F6B Cr6B O23B 92.56(19) . . ?
F5B Cr6B O23B 90.41(19) . . ?
O21B Cr6B O23B 90.1(2) . . ?
F6B Cr6B O18B 179.7(2) . . ?
F5B Cr6B O18B 91.5(2) . . ?
O21B Cr6B O18B 87.4(2) . . ?
O23B Cr6B O18B 87.7(2) . . ?
F6B Cr6B O20B 89.4(2) . . ?
F5B Cr6B O20B 91.1(2) . . ?
O21B Cr6B O20B 88.4(2) . . ?
O23B Cr6B O20B 177.5(2) . . ?
O18B Cr6B O20B 90.3(2) . . ?
F7B Cr7B O25B 94.4(2) . . ?
F7B Cr7B O27B 91.6(2) . . ?
O25B Cr7B O27B 91.5(3) . . ?
F7B Cr7B F6B 88.08(16) . . ?
O25B Cr7B F6B 177.0(2) . . ?
O27B Cr7B F6B 90.1(2) . . ?
F7B Cr7B O24B 89.8(2) . . ?
O25B Cr7B O24B 87.8(3) . . ?
O27B Cr7B O24B 178.5(3) . . ?
F6B Cr7B O24B 90.52(19) . . ?
F7B Cr7B O22B 178.7(2) . . ?
O25B Cr7B O22B 86.8(2) . . ?
O27B Cr7B O22B 88.9(3) . . ?
F6B Cr7B O22B 90.7(2) . . ?
O24B Cr7B O22B 89.7(3) . . ?
O29B Cr8B F8B 93.07(18) . . ?
O29B Cr8B O26B 87.9(2) . . ?
F8B Cr8B O26B 177.0(2) . . ?
O29B Cr8B O28B 88.7(2) . . ?
F8B Cr8B O28B 90.99(19) . . ?
O26B Cr8B O28B 91.9(2) . . ?
O29B Cr8B F7B 178.1(2) . . ?
F8B Cr8B F7B 87.44(15) . . ?
O26B Cr8B F7B 91.67(18) . . ?
O28B Cr8B F7B 89.51(18) . . ?
O29B Cr8B O31B 96.6(2) . . ?
F8B Cr8B O31B 89.34(17) . . ?
O26B Cr8B O31B 87.7(2) . . ?
O28B Cr8B O31B 174.7(2) . . ?
F7B Cr8B O31B 85.22(17) . . ?
Cr2B F1B Cr1B 122.71(18) . . ?
Cr3B F2B Cr2B 123.27(19) . . ?
Cr4B F3B Cr3B 123.34(18) . . ?
Cr5B F4B Cr4B 121.89(18) . . ?
Cr5B F5B Cr6B 123.26(19) . . ?
Cr6B F6B Cr7B 124.2(2) . . ?
Cr7B F7B Cr8B 122.68(18) . . ?
C1B O1B Cr1B 134.9(5) . . ?
C1B O2B Cr2B 131.0(5) . . ?
O1B C1B O2B 125.5(6) . . ?
O1B C1B C2B 117.0(7) . . ?
O2B C1B C2B 117.5(6) . . ?
C5B C2B C4B 110.2(9) . . ?
C5B C2B C3B 108.5(10) . . ?
C4B C2B C3B 111.5(8) . . ?
C5B C2B C1B 109.5(7) . . ?
C4B C2B C1B 110.3(7) . . ?
C3B C2B C1B 106.7(7) . . ?
C6B O3B Cr1B 129.8(5) . . ?
C6B O4B Cr2B 134.7(5) . . ?
O3B C6B O4B 126.5(6) . . ?
O3B C6B C7B 117.9(7) . . ?
O4B C6B C7B 115.6(7) . . ?
C8B C7B C10B 109.4(11) . . ?
C8B C7B C9B 103.9(12) . . ?
C10B C7B C9B 109.9(11) . . ?
C8B C7B C6B 112.5(8) . . ?
C10B C7B C6B 112.1(8) . . ?
C9B C7B C6B 108.7(8) . . ?
C11B O5B Cr2B 135.8(5) . . ?
C11B O6B Cr3B 130.5(5) . . ?
O5B C11B O6B 126.0(6) . . ?
O5B C11B C12B 118.0(7) . . ?
O6B C11B C12B 115.9(7) . . ?
C13B C12B C15B 113.5(10) . . ?
C13B C12B C14B 105.1(11) . . ?
C15B C12B C14B 107.1(10) . . ?
C13B C12B C11B 111.1(8) . . ?
C15B C12B C11B 112.2(7) . . ?
C14B C12B C11B 107.3(8) . . ?
C16B O7B Cr2B 131.5(5) . . ?
C16B O8B Cr3B 135.3(4) . . ?
O8B C16B O7B 125.5(6) . . ?
O8B C16B C17B 117.3(7) . . ?
O7B C16B C17B 117.1(7) . . ?
C20B C17B C19B 108.8(11) . . ?
C20B C17B C18B 111.5(10) . . ?
C19B C17B C18B 106.6(11) . . ?
C20B C17B C16B 112.0(7) . . ?
C19B C17B C16B 106.9(8) . . ?
C18B C17B C16B 110.8(8) . . ?
C21B O9B Cr3B 134.4(5) . . ?
C21B O10B Cr4B 129.4(5) . . ?
O9B C21B O10B 126.4(6) . . ?
O9B C21B C22B 117.8(8) . . ?
O10B C21B C22B 115.7(8) . . ?
C25B C22B C24B 111.4(12) . . ?
C25B C22B C23B 110.8(12) . . ?
C24B C22B C23B 103.8(11) . . ?
C25B C22B C21B 112.4(8) . . ?
C24B C22B C21B 108.9(9) . . ?
C23B C22B C21B 109.1(9) . . ?
C26B O11B Cr3B 129.7(5) . . ?
C26B O12B Cr4B 136.5(5) . . ?
O12B C26B O11B 124.7(6) . . ?
O12B C26B C27B 116.7(7) . . ?
O11B C26B C27B 118.5(7) . . ?
C28B C27B C29B 112.2(8) . . ?
C28B C27B C26B 111.5(7) . . ?
C29B C27B C26B 106.9(7) . . ?
C28B C27B C30B 110.6(9) . . ?
C29B C27B C30B 107.4(8) . . ?
C26B C27B C30B 108.1(7) . . ?
C31B O13B Cr4B 133.7(5) . . ?
C31B O14B Cr5B 128.4(5) . . ?
O14B C31B O13B 125.2(6) . . ?
O14B C31B C32B 119.2(7) . . ?
O13B C31B C32B 115.5(7) . . ?
C34B C32B C35B 111.1(8) . . ?
C34B C32B C33B 105.7(8) . . ?
C35B C32B C33B 110.2(9) . . ?
C34B C32B C31B 111.3(7) . . ?
C35B C32B C31B 111.0(7) . . ?
C33B C32B C31B 107.3(7) . . ?
C36B O15B Cr4B 128.0(5) . . ?
C36B O16B Cr5B 134.3(5) . . ?
O15B C36B O16B 125.4(6) . . ?
O15B C36B C37B 117.7(7) . . ?
O16B C36B C37B 116.9(7) . . ?
C39B C37B C38B 113.3(9) . . ?
C39B C37B C40B 111.3(11) . . ?
C38B C37B C40B 105.1(10) . . ?
C39B C37B C36B 107.1(8) . . ?
C38B C37B C36B 112.0(7) . . ?
C40B C37B C36B 108.0(7) . . ?
C41B O17B Cr5B 134.1(5) . . ?
C41B O18B Cr6B 129.2(5) . . ?
O17B C41B O18B 126.3(7) . . ?
O17B C41B C42B 117.1(7) . . ?
O18B C41B C42B 116.6(8) . . ?
C43B C42B C45B 113.2(10) . . ?
C43B C42B C44B 109.6(10) . . ?
C45B C42B C44B 106.0(10) . . ?
C43B C42B C41B 111.1(7) . . ?
C45B C42B C41B 108.6(8) . . ?
C44B C42B C41B 108.1(7) . . ?
C46B O19B Cr5B 128.2(5) . . ?
C46B O20B Cr6B 135.7(5) . . ?
O20B C46B O19B 126.0(7) . . ?
O20B C46B C47B 116.4(7) . . ?
O19B C46B C47B 117.6(8) . . ?
C50B C47B C49B 112.2(10) . . ?
C50B C47B C48B 111.4(10) . . ?
C49B C47B C48B 107.0(10) . . ?
C50B C47B C46B 107.5(8) . . ?
C49B C47B C46B 110.3(8) . . ?
C48B C47B C46B 108.4(8) . . ?
C51B O21B Cr6B 133.7(5) . . ?
C51B O22B Cr7B 135.3(5) . . ?
O22B C51B O21B 126.3(7) . . ?
O22B C51B C52B 117.3(8) . . ?
O21B C51B C52B 116.4(8) . . ?
C54B C52B C55B 116.3(10) . . ?
C54B C52B C53B 105.2(10) . . ?
C55B C52B C53B 107.2(9) . . ?
C54B C52B C51B 109.6(8) . . ?
C55B C52B C51B 112.2(8) . . ?
C53B C52B C51B 105.5(9) . . ?
C56B O23B Cr6B 133.1(5) . . ?
C56B O24B Cr7B 136.5(5) . . ?
O23B C56B O24B 125.7(7) . . ?
O23B C56B C57B 119.4(7) . . ?
O24B C56B C57B 114.8(7) . . ?
C58B C57B C60B 112.2(9) . . ?
C58B C57B C59B 109.2(9) . . ?
C60B C57B C59B 107.7(9) . . ?
C58B C57B C56B 111.4(7) . . ?
C60B C57B C56B 109.7(7) . . ?
C59B C57B C56B 106.5(7) . . ?
C61B O25B Cr7B 135.4(5) . . ?
C61B O26B Cr8B 134.2(5) . . ?
O26B C61B O25B 125.5(7) . . ?
O26B C61B C62B 117.1(7) . . ?
O25B C61B C62B 117.4(7) . . ?
C63B C62B C65B 116.9(12) . . ?
C63B C62B C64B 107.0(12) . . ?
C65B C62B C64B 103.5(11) . . ?
C63B C62B C61B 110.8(8) . . ?
C65B C62B C61B 111.8(9) . . ?
C64B C62B C61B 105.8(9) . . ?
C66B O27B Cr7B 133.5(5) . . ?
C66B O28B Cr8B 134.9(5) . . ?
O27B C66B O28B 125.9(7) . . ?
O27B C66B C67B 117.4(8) . . ?
O28B C66B C67B 116.7(8) . . ?
C69B C67B C70B 109.4(12) . . ?
C69B C67B C68B 110.0(12) . . ?
C70B C67B C68B 107.5(12) . . ?
C69B C67B C66B 110.2(9) . . ?
C70B C67B C66B 108.9(9) . . ?
C68B C67B C66B 110.8(8) . . ?
C71B O29B Cr8B 135.0(5) . . ?
C71B O30B Cr1B 131.7(4) . . ?
O29B C71B O30B 125.8(6) . . ?
O29B C71B C72B 119.5(7) . . ?
O30B C71B C72B 114.7(7) . . ?
C73B C72B C74B 109.5(8) . . ?
C73B C72B C75B 108.6(8) . . ?
C74B C72B C75B 110.3(8) . . ?
C73B C72B C71B 108.2(6) . . ?
C74B C72B C71B 109.5(7) . . ?
C75B C72B C71B 110.7(6) . . ?
C76B O31B Cr8B 129.7(5) . . ?
C76B O32B Cr1B 131.7(5) . . ?
O32B C76B O31B 128.3(6) . . ?
O32B C76B C77B 117.6(7) . . ?
O31B C76B C77B 114.0(7) . . ?
C78B C77B C82B 119.2(7) . . ?
C78B C77B C76B 121.2(7) . . ?
C82B C77B C76B 119.5(7) . . ?
C79B C78B C77B 117.3(8) . . ?
N80B C79B C78B 124.1(8) . . ?
C81B N80B C79B 117.0(7) . . ?
C81B N80B Ni1C 121.7(6) . . ?
C79B N80B Ni1C 121.3(6) . . ?
N80B C81B C82B 123.1(8) . . ?
C81B C82B C77B 119.2(8) . . ?
C93B C92B C91B 139.0(15) . . ?
N94B C93B C92B 137.7(11) . . ?
C93B N94B C95B 141.1(11) . . ?
C96B C95B N94B 140.4(11) . . ?
C95B C96B C97B 141.8(14) . . ?
O3C Ni1C O1C 179.8(3) . . ?
O3C Ni1C O4C 91.6(3) . . ?
O1C Ni1C O4C 88.4(3) . . ?
O3C Ni1C O2C 88.4(3) . . ?
O1C Ni1C O2C 91.6(3) . . ?
O4C Ni1C O2C 179.1(2) . . ?
O3C Ni1C N80B 90.0(3) . . ?
O1C Ni1C N80B 89.8(3) . . ?
O4C Ni1C N80B 89.0(3) . . ?
O2C Ni1C N80B 91.9(3) . . ?
O3C Ni1C N80A 88.6(2) . . ?
O1C Ni1C N80A 91.5(2) . . ?
O4C Ni1C N80A 93.1(3) . . ?
O2C Ni1C N80A 85.9(3) . . ?
N80B Ni1C N80A 177.5(3) . . ?
C2C O1C Ni1C 123.2(10) . . ?
C4C O2C Ni1C 123.7(9) . . ?
O1C C2C C3C 124.9(14) . . ?
O1C C2C C1C 112.7(16) . . ?
C3C C2C C1C 122.4(15) . . ?
C2C C3C C4C 130.5(14) . . ?
O2C C4C C3C 122.7(14) . . ?
O2C C4C C5C 116.9(14) . . ?
C3C C4C C5C 120.4(12) . . ?
C7C O3C Ni1C 125.4(8) . . ?
C9C O4C Ni1C 124.6(8) . . ?
O3C C7C C8C 123.7(11) . . ?
O3C C7C C6C 116.3(13) . . ?
C8C C7C C6C 120.0(12) . . ?
C9C C8C C7C 128.4(11) . . ?
O4C C9C C8C 124.8(12) . . ?
O4C C9C C10C 118.5(13) . . ?
C8C C9C C10C 116.6(12) . . ?
C1D C2D N3D 166(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C95B H95D F5B 0.99 2.5 3.355(11) 145 .
C95B H95C F3B 0.99 2.35 3.306(10) 161 .
N94B H94D F8B 0.99 2.2 2.863(10) 123.5 .
N94B H94D F7B 0.99 2.14 3.076(14) 156.6 .
N94B H94C F2B 0.99 2.59 3.368(15) 135.7 .
N94B H94C F1B 0.99 2.11 3.037(13) 155.1 .
C93B H93C F4B 0.99 2.62 3.295(10) 125.3 .
C95A H95B F3A 0.99 2.32 3.275(11) 162.5 .
C95A H95A F5A 0.99 2.39 3.302(12) 152.5 .
N94A H94B F1A 0.99 2.03 2.985(12) 161.3 .
N94A H94A F8A 0.99 2.25 2.823(9) 115.3 .
N94A H94A F7A 0.99 2.09 3.041(11) 161.5 .
C95B H95D F5B 0.99 2.5 3.355(11) 145 .
C95B H95C F3B 0.99 2.35 3.306(10) 161 .
N94B H94D F8B 0.99 2.2 2.863(10) 123.5 .
N94B H94D F7B 0.99 2.14 3.076(14) 156.6 .
N94B H94C F2B 0.99 2.59 3.368(15) 135.7 .
N94B H94C F1B 0.99 2.11 3.037(13) 155.1 .
C93B H93C F4B 0.99 2.62 3.295(10) 125.3 .
C95A H95B F3A 0.99 2.32 3.275(11) 162.5 .
C95A H95A F5A 0.99 2.39 3.302(12) 152.5 .
N94A H94B F1A 0.99 2.03 2.985(12) 161.3 .
N94A H94A F8A 0.99 2.25 2.823(9) 115.3 .
N94A H94A F7A 0.99 2.09 3.041(11) 161.5 .
C95B H95D F5B 0.99 2.5 3.355(11) 145 .
C95B H95C F3B 0.99 2.35 3.306(10) 161 .
N94B H94D F8B 0.99 2.2 2.863(10) 123.5 .
N94B H94D F7B 0.99 2.14 3.076(14) 156.6 .
N94B H94C F2B 0.99 2.59 3.368(15) 135.7 .
N94B H94C F1B 0.99 2.11 3.037(13) 155.1 .
C93B H93C F4B 0.99 2.62 3.295(10) 125.3 .
C95A H95B F3A 0.99 2.32 3.275(11) 162.5 .
C95A H95A F5A 0.99 2.39 3.302(12) 152.5 .
N94A H94B F1A 0.99 2.03 2.985(12) 161.3 .
N94A H94A F8A 0.99 2.25 2.823(9) 115.3 .
N94A H94A F7A 0.99 2.09 3.041(11) 161.5 .
C95B H95D F5B 0.99 2.5 3.355(11) 145 .
C95B H95C F3B 0.99 2.35 3.306(10) 161 .
N94B H94D F8B 0.99 2.2 2.863(10) 123.5 .
N94B H94D F7B 0.99 2.14 3.076(14) 156.6 .
N94B H94C F2B 0.99 2.59 3.368(15) 135.7 .
N94B H94C F1B 0.99 2.11 3.037(13) 155.1 .
C95A H95B F3A 0.99 2.32 3.275(11) 162.5 .
C95A H95A F5A 0.99 2.39 3.302(12) 152.5 .
N94A H94B F1A 0.99 2.03 2.985(12) 161.3 .
N94A H94A F8A 0.99 2.25 2.823(9) 115.3 .
N94A H94A F7A 0.99 2.09 3.041(11) 161.5 .
N94A H94A F7A 0.99 2.09 3.041(11) 161.5 .
N94A H94A F8A 0.99 2.25 2.823(9) 115.3 .
N94A H94B F1A 0.99 2.03 2.985(12) 161.3 .
C95A H95A F5A 0.99 2.39 3.302(12) 152.5 .
C95A H95B F3A 0.99 2.32 3.275(11) 162.5 .
C93B H93C F4B 0.99 2.62 3.295(10) 125.3 .
N94B H94C F1B 0.99 2.11 3.037(13) 155.1 .
N94B H94C F2B 0.99 2.59 3.368(15) 135.7 .
N94B H94D F7B 0.99 2.14 3.076(14) 156.6 .
N94B H94D F8B 0.99 2.2 2.863(10) 123.5 .
C95B H95C F3B 0.99 2.35 3.306(10) 161 .
C95B H95D F5B 0.99 2.5 3.355(11) 145 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_test
_audit_block_doi                 10.5517/cc127vnt
_database_code_depnum_ccdc_archive 'CCDC 990656'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/srep07423 2014
_audit_update_record             
;
2014-03-07 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-07T11:53:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C184 H312 Cr14 F28 N4 Ni3 O68'
_chemical_formula_weight         5104.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.628(4)
_cell_length_b                   16.8601(4)
_cell_length_c                   30.7889(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.487(6)
_cell_angle_gamma                90
_cell_volume                     29285(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6262
_cell_measurement_theta_min      1.593
_cell_measurement_theta_max      25.347

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             10640
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.77882
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_orient_matrix_ub_11      -0.0105064
_diffrn_orient_matrix_ub_12      -0.0208655
_diffrn_orient_matrix_ub_13      -0.0086571
_diffrn_orient_matrix_ub_21      0.0062521
_diffrn_orient_matrix_ub_22      -0.0346456
_diffrn_orient_matrix_ub_23      0.0012787
_diffrn_orient_matrix_ub_31      0.0004394
_diffrn_orient_matrix_ub_32      -0.0060664
_diffrn_orient_matrix_ub_33      0.0224437
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_number            57184
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         23.885
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_number_total             24905
_reflns_number_gt                18191
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1694P)²+472.2558P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_number_reflns         24609
_refine_ls_number_parameters     1386
_refine_ls_number_restraints     1277
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1208
_refine_ls_wR_factor_ref         0.3823
_refine_ls_wR_factor_gt          0.3653
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.185

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3146 0.5907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3437 1.0558 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.89472(3) 0.75852(9) 0.26633(5) 0.0540(4) Uani 0.5 d A 1
Ni1 Ni 0.89472(3) 0.75852(9) 0.26633(5) 0.0540(4) Uani 0.5 d A 2
Cr2 Cr 0.91350(3) 0.91028(10) 0.34476(6) 0.0535(4) Uani 1 d . .
Cr3 Cr 0.89255(3) 0.99411(9) 0.42159(6) 0.0513(4) Uani 1 d . .
Cr4 Cr 0.85924(3) 0.92362(9) 0.48043(6) 0.0487(4) Uani 1 d . .
Cr5 Cr 0.82224(3) 0.76726(9) 0.46680(5) 0.0478(4) Uani 1 d . .
Cr6 Cr 0.81516(3) 0.59269(8) 0.40880(5) 0.0422(4) Uani 1 d . .
Cr7 Cr 0.82554(3) 0.52981(9) 0.31294(5) 0.0427(4) Uani 1 d . .
Cr8 Cr 0.86336(2) 0.58708(7) 0.26058(4) 0.0380(3) Uani 0.5 d A 2
Ni8 Ni 0.86336(2) 0.58708(7) 0.26058(4) 0.0380(3) Uani 0.5 d A 1
F1 F 0.90101(9) 0.8055(3) 0.32837(18) 0.0486(12) Uani 1 d . .
F2 F 0.88842(9) 0.9291(3) 0.36774(18) 0.0482(12) Uani 1 d . .
F3 F 0.87989(9) 0.9080(3) 0.44665(19) 0.0493(12) Uani 1 d . .
F4 F 0.83829(9) 0.8436(3) 0.44274(18) 0.0480(12) Uani 1 d . .
F5 F 0.83347(9) 0.6852(3) 0.43653(17) 0.0450(12) Uani 1 d . .
F6 F 0.82082(9) 0.6133(3) 0.35241(17) 0.0438(11) Uani 1 d . .
F7 F 0.85331(9) 0.5838(3) 0.31640(17) 0.0442(11) Uani 1 d . .
F8 F 0.86889(9) 0.7048(3) 0.27435(18) 0.0464(12) Uani 1 d . .
O1 O 0.92242(14) 0.8128(5) 0.2598(3) 0.0661(19) Uani 1 d . .
O2 O 0.93923(14) 0.8892(5) 0.3233(3) 0.079(2) Uani 1 d . .
O3 O 0.87411(13) 0.8491(4) 0.2386(3) 0.0615(18) Uani 1 d . .
O4 O 0.89306(14) 0.9513(4) 0.2841(3) 0.0643(19) Uani 1 d . .
O5 O 0.92653(15) 1.0176(5) 0.3613(3) 0.074(2) Uani 1 d . .
O6 O 0.90573(16) 1.0803(4) 0.3968(3) 0.071(2) Uani 1 d . .
O7 O 0.93386(13) 0.8715(5) 0.4070(3) 0.067(2) Uani 1 d . .
O8 O 0.92438(13) 0.9517(5) 0.4546(3) 0.0644(18) Uani 1 d . .
O9 O 0.89740(15) 1.0609(4) 0.4762(3) 0.070(2) Uani 1 d . .
O10 O 0.88052(15) 1.0023(5) 0.5209(3) 0.071(2) Uani 1 d . .
O11 O 0.86059(14) 1.0377(4) 0.3897(3) 0.067(2) Uani 1 d . .
O12 O 0.84111(13) 1.0027(4) 0.4356(3) 0.0639(19) Uani 1 d . .
O13 O 0.83817(15) 0.9435(5) 0.5141(3) 0.070(2) Uani 1 d . .
O14 O 0.80982(14) 0.8521(5) 0.4950(3) 0.071(2) Uani 1 d . .
O15 O 0.87693(12) 0.8441(4) 0.5257(2) 0.0616(18) Uani 1 d . .
O16 O 0.85020(13) 0.7517(4) 0.5237(2) 0.0602(18) Uani 1 d . .
O17 O 0.80609(13) 0.6921(5) 0.4928(3) 0.066(2) Uani 1 d . .
O18 O 0.80979(13) 0.5710(4) 0.4665(3) 0.0600(18) Uani 1 d . .
O19 O 0.79372(12) 0.7799(4) 0.4107(3) 0.0600(17) Uani 1 d . .
O20 O 0.78583(11) 0.6554(4) 0.3842(2) 0.0538(16) Uani 1 d . .
O21 O 0.79593(13) 0.4999(4) 0.3829(3) 0.0608(18) Uani 1 d . .
O22 O 0.79633(12) 0.4770(4) 0.3117(3) 0.0619(18) Uani 1 d . .
O23 O 0.84395(12) 0.5288(4) 0.4331(2) 0.0539(16) Uani 1 d . .
O24 O 0.84470(12) 0.4677(4) 0.3691(2) 0.0537(16) Uani 1 d . .
O25 O 0.82942(13) 0.4430(4) 0.2754(3) 0.0592(18) Uani 1 d . .
O26 O 0.85933(12) 0.4695(4) 0.2521(3) 0.0590(17) Uani 1 d . .
O27 O 0.80611(12) 0.5878(4) 0.2574(2) 0.0573(17) Uani 1 d . .
O28 O 0.82977(12) 0.6084(4) 0.2171(2) 0.0569(17) Uani 1 d . .
O29 O 0.87369(15) 0.5932(4) 0.2066(3) 0.0659(19) Uani 1 d . .
O30 O 0.88873(15) 0.7137(4) 0.2052(3) 0.069(2) Uani 1 d . .
O31 O 0.89647(12) 0.5656(4) 0.3063(2) 0.0559(16) Uani 1 d . .
O32 O 0.91706(11) 0.6742(4) 0.2997(2) 0.0546(16) Uani 1 d . .
C1 C 0.9389(2) 0.8538(8) 0.2868(5) 0.074(3) Uani 1 d . .
C2 C 0.9620(3) 0.8580(11) 0.2768(6) 0.125(6) Uani 1 d . .
C3 C 0.9579(4) 0.8326(19) 0.2288(7) 0.238(14) Uani 1 d . .
H3A H 0.9459 0.7924 0.2196 0.358 Uiso 1 calc . .
H3B H 0.9724 0.8115 0.2274 0.358 Uiso 1 calc . .
H3C H 0.9529 0.8771 0.2081 0.358 Uiso 1 calc . .
C4 C 0.9730(5) 0.9347(14) 0.2889(12) 0.268(15) Uani 1 d . .
H4A H 0.9716 0.9528 0.3173 0.402 Uiso 1 calc . .
H4B H 0.9652 0.9717 0.2643 0.402 Uiso 1 calc . .
H4C H 0.9894 0.9309 0.2931 0.402 Uiso 1 calc . .
C5 C 0.9787(4) 0.798(2) 0.3079(12) 0.303(17) Uani 1 d . .
H5A H 0.972 0.7456 0.2999 0.455 Uiso 1 calc . .
H5B H 0.981 0.8089 0.3399 0.455 Uiso 1 calc . .
H5C H 0.9936 0.8001 0.3039 0.455 Uiso 1 calc . .
C6 C 0.8768(2) 0.9227(6) 0.2483(4) 0.058(3) Uani 1 d . .
C7 C 0.8606(3) 0.9814(8) 0.2137(5) 0.103(5) Uani 1 d . .
C8 C 0.8370(3) 0.9448(11) 0.1891(6) 0.141(7) Uani 1 d . .
H8A H 0.8304 0.9278 0.2115 0.212 Uiso 1 calc . .
H8B H 0.8388 0.8998 0.1714 0.212 Uiso 1 calc . .
H8C H 0.8267 0.9829 0.1684 0.212 Uiso 1 calc . .
C9 C 0.8725(4) 1.0004(15) 0.1811(7) 0.200(11) Uani 1 d . .
H9A H 0.8632 1.0384 0.1586 0.3 Uiso 1 calc . .
H9B H 0.8742 0.953 0.1653 0.3 Uiso 1 calc . .
H9C H 0.8879 1.0223 0.198 0.3 Uiso 1 calc . .
C10 C 0.8575(5) 1.0537(12) 0.2390(8) 0.243(15) Uani 1 d . .
H10A H 0.8431 1.0492 0.2451 0.365 Uiso 1 calc . .
H10B H 0.8567 1.0998 0.2201 0.365 Uiso 1 calc . .
H10C H 0.8707 1.0587 0.268 0.365 Uiso 1 calc . .
C11 C 0.9209(2) 1.0784(7) 0.3779(5) 0.069(3) Uani 1 d . .
C12 C 0.9328(2) 1.1566(7) 0.3738(5) 0.094(4) Uani 1 d . .
C13 C 0.9318(5) 1.1658(13) 0.3249(7) 0.232(13) Uani 1 d . .
H13A H 0.9156 1.1706 0.3041 0.348 Uiso 1 calc . .
H13B H 0.9388 1.1203 0.3164 0.348 Uiso 1 calc . .
H13C H 0.9404 1.2126 0.3227 0.348 Uiso 1 calc . .
C14 C 0.9570(3) 1.1514(12) 0.4069(10) 0.255(16) Uani 1 d . .
H14A H 0.9646 1.1059 0.3997 0.382 Uiso 1 calc . .
H14B H 0.957 1.1463 0.4379 0.382 Uiso 1 calc . .
H14C H 0.9655 1.1985 0.4049 0.382 Uiso 1 calc . .
C15 C 0.9203(4) 1.2264(9) 0.3842(9) 0.163(9) Uani 1 d . .
H15A H 0.9042 1.2279 0.3624 0.245 Uiso 1 calc . .
H15B H 0.9283 1.2743 0.3817 0.245 Uiso 1 calc . .
H15C H 0.9203 1.2218 0.4153 0.245 Uiso 1 calc . .
C16 C 0.9376(2) 0.9029(7) 0.4457(4) 0.062(3) Uani 1 d . .
C17 C 0.9597(2) 0.8778(7) 0.4880(5) 0.092(4) Uani 1 d . .
C18 C 0.9532(4) 0.8626(12) 0.5302(6) 0.157(8) Uani 1 d . .
H18A H 0.943 0.8171 0.5246 0.236 Uiso 1 calc . .
H18B H 0.945 0.9081 0.5359 0.236 Uiso 1 calc . .
H18C H 0.9673 0.8531 0.557 0.236 Uiso 1 calc . .
C19 C 0.9757(3) 0.9454(11) 0.4977(9) 0.220(14) Uani 1 d . .
H19A H 0.9684 0.9905 0.5058 0.33 Uiso 1 calc . .
H19B H 0.9793 0.9575 0.4705 0.33 Uiso 1 calc . .
H19C H 0.9901 0.9327 0.5232 0.33 Uiso 1 calc . .
C20 C 0.9699(4) 0.8034(11) 0.4777(8) 0.169(10) Uani 1 d . .
H20A H 0.9583 0.7619 0.4707 0.254 Uiso 1 calc . .
H20B H 0.9835 0.7886 0.5044 0.254 Uiso 1 calc . .
H20C H 0.9746 0.8117 0.4514 0.254 Uiso 1 calc . .
C21 C 0.8938(2) 1.0527(6) 0.5130(4) 0.060(3) Uani 1 d . .
C22 C 0.9069(2) 1.1110(7) 0.5534(5) 0.092(4) Uani 1 d . .
C23 C 0.9330(3) 1.1018(15) 0.5662(9) 0.194(11) Uani 1 d . .
H23A H 0.937 1.1111 0.5393 0.291 Uiso 1 calc . .
H23B H 0.9376 1.049 0.5776 0.291 Uiso 1 calc . .
H23C H 0.9412 1.1394 0.5902 0.291 Uiso 1 calc . .
C24 C 0.9007(4) 1.1931(8) 0.5355(6) 0.143(7) Uani 1 d . .
H24A H 0.9054 1.2015 0.5093 0.215 Uiso 1 calc . .
H24B H 0.9087 1.2304 0.5597 0.215 Uiso 1 calc . .
H24C H 0.8838 1.2005 0.5259 0.215 Uiso 1 calc . .
C25 C 0.9004(4) 1.0943(11) 0.5942(5) 0.148(8) Uani 1 d . .
H25A H 0.8836 1.0999 0.5855 0.222 Uiso 1 calc . .
H25B H 0.9084 1.1311 0.6188 0.222 Uiso 1 calc . .
H25C H 0.905 1.0412 0.6049 0.222 Uiso 1 calc . .
C26 C 0.8428(2) 1.0392(6) 0.4014(4) 0.062(3) Uani 1 d . .
C27 C 0.8215(3) 1.0887(8) 0.3732(5) 0.096(4) Uani 1 d . .
C28 C 0.8236(4) 1.1184(17) 0.3298(8) 0.224(13) Uani 1 d . .
H28A H 0.81 1.1498 0.313 0.336 Uiso 1 calc . .
H28B H 0.8247 1.0743 0.3109 0.336 Uiso 1 calc . .
H28C H 0.8377 1.1503 0.3374 0.336 Uiso 1 calc . .
C29 C 0.8185(5) 1.1534(13) 0.4023(8) 0.246(15) Uani 1 d . .
H29A H 0.8175 1.132 0.4304 0.369 Uiso 1 calc . .
H29B H 0.8043 1.1821 0.3855 0.369 Uiso 1 calc . .
H29C H 0.8319 1.1886 0.4102 0.369 Uiso 1 calc . .
C30 C 0.7994(3) 1.0391(14) 0.3584(9) 0.189(10) Uani 1 d . .
H30A H 0.7971 1.0186 0.3856 0.283 Uiso 1 calc . .
H30B H 0.8009 0.9958 0.3394 0.283 Uiso 1 calc . .
H30C H 0.786 1.0712 0.3409 0.283 Uiso 1 calc . .
C31 C 0.8184(2) 0.9174(7) 0.5117(4) 0.062(3) Uani 1 d . .
C32 C 0.8033(2) 0.9704(8) 0.5301(5) 0.090(4) Uani 1 d . .
C33 C 0.8159(3) 1.0457(9) 0.5509(7) 0.121(6) Uani 1 d . .
H33A H 0.8203 1.0735 0.5282 0.181 Uiso 1 calc . .
H33B H 0.8298 1.0335 0.5775 0.181 Uiso 1 calc . .
H33C H 0.8055 1.0785 0.5605 0.181 Uiso 1 calc . .
C34 C 0.7965(4) 0.9261(9) 0.5643(6) 0.129(7) Uani 1 d . .
H34A H 0.7882 0.8786 0.5501 0.194 Uiso 1 calc . .
H34B H 0.7864 0.9584 0.5747 0.194 Uiso 1 calc . .
H34C H 0.8105 0.9122 0.5905 0.194 Uiso 1 calc . .
C35 C 0.7817(3) 0.9917(12) 0.4882(6) 0.133(7) Uani 1 d . .
H35A H 0.7734 0.9442 0.4744 0.2 Uiso 1 calc . .
H35B H 0.7865 1.0191 0.4658 0.2 Uiso 1 calc . .
H35C H 0.7716 1.0254 0.4977 0.2 Uiso 1 calc . .
C36 C 0.87038(18) 0.7826(6) 0.5420(3) 0.051(2) Uani 1 d . .
C37 C 0.8877(2) 0.7471(7) 0.5862(4) 0.075(3) Uani 1 d . .
C38 C 0.9123(2) 0.7759(13) 0.5979(6) 0.146(9) Uani 1 d . .
H38A H 0.9225 0.7512 0.6262 0.22 Uiso 1 calc . .
H38B H 0.9127 0.8324 0.602 0.22 Uiso 1 calc . .
H38C H 0.9176 0.7627 0.573 0.22 Uiso 1 calc . .
C39 C 0.8785(4) 0.7637(17) 0.6236(5) 0.197(12) Uani 1 d . .
H39A H 0.8625 0.7451 0.6142 0.296 Uiso 1 calc . .
H39B H 0.8789 0.8198 0.6292 0.296 Uiso 1 calc . .
H39C H 0.8882 0.737 0.6517 0.296 Uiso 1 calc . .
C40 C 0.8882(4) 0.6593(8) 0.5791(8) 0.183(10) Uani 1 d . .
H40A H 0.8725 0.638 0.5712 0.274 Uiso 1 calc . .
H40B H 0.8987 0.6348 0.6073 0.274 Uiso 1 calc . .
H40C H 0.8937 0.6487 0.5542 0.274 Uiso 1 calc . .
C41 C 0.80484(18) 0.6175(7) 0.4942(4) 0.058(3) Uani 1 d . .
C42 C 0.7977(2) 0.5781(8) 0.5311(4) 0.087(4) Uani 1 d . .
C43 C 0.8198(3) 0.5656(17) 0.5727(6) 0.205(12) Uani 1 d . .
H43A H 0.8305 0.5324 0.5643 0.308 Uiso 1 calc . .
H43B H 0.816 0.5405 0.597 0.308 Uiso 1 calc . .
H43C H 0.8272 0.6159 0.5836 0.308 Uiso 1 calc . .
C44 C 0.7858(3) 0.5017(9) 0.5153(6) 0.121(6) Uani 1 d . .
H44A H 0.7961 0.4668 0.5071 0.182 Uiso 1 calc . .
H44B H 0.7716 0.5102 0.4886 0.182 Uiso 1 calc . .
H44C H 0.7818 0.4784 0.5399 0.182 Uiso 1 calc . .
C45 C 0.7819(4) 0.6317(10) 0.5453(8) 0.177(9) Uani 1 d . .
H45A H 0.7898 0.6814 0.5558 0.266 Uiso 1 calc . .
H45B H 0.7783 0.6075 0.5701 0.266 Uiso 1 calc . .
H45C H 0.7675 0.6408 0.5191 0.266 Uiso 1 calc . .
C46 C 0.78028(16) 0.7275(6) 0.3845(3) 0.044(2) Uani 1 d . .
C47 C 0.75501(18) 0.7503(6) 0.3539(4) 0.064(3) Uani 1 d . .
C48 C 0.7526(3) 0.8382(7) 0.3488(6) 0.099(5) Uani 1 d . .
H48A H 0.7565 0.862 0.379 0.148 Uiso 1 calc . .
H48B H 0.7365 0.8514 0.3296 0.148 Uiso 1 calc . .
H48C H 0.7631 0.8578 0.3344 0.148 Uiso 1 calc . .
C49 C 0.7390(2) 0.7166(11) 0.3762(6) 0.117(6) Uani 1 d . .
H49A H 0.7426 0.7402 0.4064 0.175 Uiso 1 calc . .
H49B H 0.7414 0.6602 0.3796 0.175 Uiso 1 calc . .
H49C H 0.7229 0.7275 0.357 0.175 Uiso 1 calc . .
C50 C 0.7491(3) 0.7151(10) 0.3062(4) 0.110(5) Uani 1 d . .
H50A H 0.7505 0.6584 0.3087 0.165 Uiso 1 calc . .
H50B H 0.7599 0.7353 0.2925 0.165 Uiso 1 calc . .
H50C H 0.7332 0.7291 0.2869 0.165 Uiso 1 calc . .
C51 C 0.78829(19) 0.4674(6) 0.3436(4) 0.058(3) Uani 1 d . .
C52 C 0.7683(2) 0.4080(8) 0.3355(5) 0.098(5) Uani 1 d . .
C53 C 0.7470(3) 0.4522(13) 0.3336(12) 0.256(15) Uani 1 d . .
H53A H 0.751 0.488 0.3596 0.383 Uiso 1 calc . .
H53B H 0.7351 0.4156 0.335 0.383 Uiso 1 calc . .
H53C H 0.741 0.4817 0.305 0.383 Uiso 1 calc . .
C54 C 0.7742(5) 0.3530(15) 0.3758(8) 0.276(17) Uani 1 d . .
H54A H 0.7755 0.3822 0.4033 0.414 Uiso 1 calc . .
H54B H 0.7891 0.3274 0.3804 0.414 Uiso 1 calc . .
H54C H 0.762 0.3136 0.3696 0.414 Uiso 1 calc . .
C55 C 0.7640(5) 0.3599(16) 0.2938(8) 0.253(15) Uani 1 d . .
H55A H 0.7627 0.3938 0.2679 0.379 Uiso 1 calc . .
H55B H 0.7496 0.3303 0.2869 0.379 Uiso 1 calc . .
H55C H 0.777 0.3238 0.2991 0.379 Uiso 1 calc . .
C56 C 0.85161(18) 0.4775(6) 0.4122(4) 0.053(2) Uani 1 d . .
C57 C 0.8701(2) 0.4185(7) 0.4418(4) 0.082(4) Uani 1 d . .
C58 C 0.8812(3) 0.4435(11) 0.4909(4) 0.138(8) Uani 1 d . .
H58A H 0.8796 0.4999 0.493 0.207 Uiso 1 calc . .
H58B H 0.8977 0.4297 0.5026 0.207 Uiso 1 calc . .
H58C H 0.8735 0.4173 0.5092 0.207 Uiso 1 calc . .
C59 C 0.8586(4) 0.3410(10) 0.4367(9) 0.262(17) Uani 1 d . .
H59A H 0.8516 0.3276 0.4042 0.393 Uiso 1 calc . .
H59B H 0.8465 0.3428 0.45 0.393 Uiso 1 calc . .
H59C H 0.8702 0.3016 0.4527 0.393 Uiso 1 calc . .
C60 C 0.8897(3) 0.4120(15) 0.4227(6) 0.185(10) Uani 1 d . .
H60A H 0.8976 0.4623 0.4256 0.278 Uiso 1 calc . .
H60B H 0.8831 0.3972 0.3904 0.278 Uiso 1 calc . .
H60C H 0.9009 0.3725 0.4399 0.278 Uiso 1 calc . .
C61 C 0.84466(17) 0.4246(6) 0.2576(3) 0.047(2) Uani 1 d . .
C62 C 0.8448(2) 0.3377(6) 0.2431(4) 0.069(3) Uani 1 d . .
C63 C 0.8536(6) 0.2895(11) 0.2868(7) 0.242(14) Uani 1 d . .
H63A H 0.8696 0.3048 0.3051 0.363 Uiso 1 calc . .
H63B H 0.8533 0.2343 0.279 0.363 Uiso 1 calc . .
H63C H 0.8437 0.2984 0.3045 0.363 Uiso 1 calc . .
C64 C 0.8209(3) 0.3125(14) 0.2159(11) 0.289(18) Uani 1 d . .
H64A H 0.8099 0.3519 0.2179 0.433 Uiso 1 calc . .
H64B H 0.8177 0.263 0.228 0.433 Uiso 1 calc . .
H64C H 0.8193 0.3057 0.1839 0.433 Uiso 1 calc . .
C65 C 0.8621(4) 0.3226(12) 0.2204(10) 0.219(13) Uani 1 d . .
H65A H 0.8773 0.3425 0.2398 0.328 Uiso 1 calc . .
H65B H 0.8569 0.349 0.1907 0.328 Uiso 1 calc . .
H65C H 0.8631 0.2666 0.2159 0.328 Uiso 1 calc . .
C66 C 0.81002(17) 0.6068(5) 0.2218(3) 0.047(2) Uani 1 d . .
C67 C 0.7884(2) 0.6271(7) 0.1786(4) 0.077(3) Uani 1 d . .
C68 C 0.7813(4) 0.5529(11) 0.1510(7) 0.198(12) Uani 1 d . .
H68A H 0.7776 0.513 0.1696 0.297 Uiso 1 calc . .
H68B H 0.7941 0.5347 0.1422 0.297 Uiso 1 calc . .
H68C H 0.7676 0.5629 0.1235 0.297 Uiso 1 calc . .
C69 C 0.7941(3) 0.6894(16) 0.1513(8) 0.240(14) Uani 1 d . .
H69A H 0.7985 0.7369 0.1696 0.36 Uiso 1 calc . .
H69B H 0.7805 0.6997 0.1236 0.36 Uiso 1 calc . .
H69C H 0.8071 0.6725 0.1427 0.36 Uiso 1 calc . .
C70 C 0.7682(3) 0.6541(13) 0.1917(6) 0.145(8) Uani 1 d . .
H70A H 0.7641 0.613 0.2089 0.218 Uiso 1 calc . .
H70B H 0.7547 0.6657 0.1639 0.218 Uiso 1 calc . .
H70C H 0.7727 0.701 0.2105 0.218 Uiso 1 calc . .
C71 C 0.8818(2) 0.6457(7) 0.1885(4) 0.065(3) Uani 1 d . .
C72 C 0.8831(3) 0.6284(8) 0.1406(4) 0.102(5) Uani 1 d . .
C73 C 0.8639(3) 0.6757(14) 0.1058(6) 0.164(8) Uani 1 d . .
H73A H 0.866 0.7308 0.114 0.247 Uiso 1 calc . .
H73B H 0.8488 0.6583 0.1057 0.247 Uiso 1 calc . .
H73C H 0.8644 0.6682 0.0753 0.247 Uiso 1 calc . .
C74 C 0.8803(5) 0.5434(9) 0.1292(7) 0.198(11) Uani 1 d . .
H74A H 0.8807 0.5351 0.0987 0.296 Uiso 1 calc . .
H74B H 0.8654 0.5253 0.1297 0.296 Uiso 1 calc . .
H74C H 0.893 0.5143 0.1518 0.296 Uiso 1 calc . .
C75 C 0.9064(3) 0.6580(11) 0.1402(6) 0.129(6) Uani 1 d . .
H75A H 0.9077 0.7139 0.1466 0.194 Uiso 1 calc . .
H75B H 0.9072 0.6483 0.1102 0.194 Uiso 1 calc . .
H75C H 0.9191 0.6307 0.1638 0.194 Uiso 1 calc . .
C76 C 0.91444(17) 0.6097(6) 0.3177(4) 0.051(2) Uani 1 d . .
C77 C 0.93535(16) 0.5820(6) 0.3593(4) 0.048(2) Uani 1 d . .
C78 C 0.93755(19) 0.5035(6) 0.3742(4) 0.062(3) Uani 1 d . .
H78 H 0.9267 0.4655 0.3573 0.075 Uiso 1 calc . .
C79 C 0.9562(2) 0.4831(7) 0.4145(5) 0.074(3) Uani 1 d . .
H79 H 0.9574 0.4307 0.4246 0.089 Uiso 1 calc . .
N80 N 0.97253(15) 0.5344(5) 0.4396(4) 0.067(3) Uani 1 d . .
C81 C 0.9703(2) 0.6103(7) 0.4259(5) 0.070(3) Uani 1 d . .
H81 H 0.9811 0.6474 0.444 0.084 Uiso 1 calc . .
C82 C 0.95223(18) 0.6352(6) 0.3849(4) 0.063(3) Uani 1 d . .
H82 H 0.9516 0.6875 0.3751 0.075 Uiso 1 calc . .
C91 C 0.6914(4) 0.3510(15) 0.2138(8) 0.147(8) Uani 1 d . .
H91A H 0.7 0.3503 0.2469 0.221 Uiso 1 calc . .
H91B H 0.6858 0.4037 0.2042 0.221 Uiso 1 calc . .
H91C H 0.7016 0.3344 0.198 0.221 Uiso 1 calc . .
C92 C 0.6722(4) 0.2994(13) 0.2028(6) 0.121(6) Uani 1 d . .
H92A H 0.6626 0.3159 0.2205 0.145 Uiso 1 calc . .
H92B H 0.6783 0.2471 0.2139 0.145 Uiso 1 calc . .
C93 C 0.6565(2) 0.2918(9) 0.1542(5) 0.081(4) Uani 1 d . .
H93A H 0.6494 0.3434 0.144 0.097 Uiso 1 calc . .
H93B H 0.6663 0.2798 0.1362 0.097 Uiso 1 calc . .
N94 N 0.6381(2) 0.2363(8) 0.1418(4) 0.092(4) Uani 1 d . .
H94A H 0.6288 0.2476 0.1609 0.111 Uiso 1 calc . .
H94B H 0.6454 0.1849 0.1519 0.111 Uiso 1 calc . .
C95 C 0.6215(2) 0.2262(9) 0.0948(4) 0.079(4) Uani 1 d . .
H95A H 0.6143 0.2774 0.0839 0.095 Uiso 1 calc . .
H95B H 0.6305 0.2117 0.0756 0.095 Uiso 1 calc . .
C96 C 0.6028(4) 0.1696(11) 0.0863(6) 0.121(6) Uani 1 d . .
H96A H 0.5931 0.1869 0.1035 0.145 Uiso 1 calc . .
H96B H 0.61 0.1196 0.1 0.145 Uiso 1 calc . .
C97 C 0.5868(3) 0.1532(13) 0.0379(6) 0.119(6) Uani 1 d . .
H97A H 0.5754 0.1138 0.038 0.179 Uiso 1 calc . .
H97B H 0.5959 0.1342 0.0203 0.179 Uiso 1 calc . .
H97C H 0.5788 0.2011 0.024 0.179 Uiso 1 calc . .
Ni1A Ni 1 0.5 0.5 0.0647(6) Uani 1 d . .
O1A O 1.02141(14) 0.5838(5) 0.4886(3) 0.081(2) Uani 1 d . .
O2A O 1.00967(16) 0.4198(5) 0.4616(3) 0.084(3) Uani 1 d . .
F1A F 1.0272(2) 0.7081(8) 0.4340(7) 0.195(7) Uani 1 d . .
F2A F 1.0580(2) 0.6781(9) 0.4889(6) 0.184(6) Uani 1 d . .
F3A F 1.0540(3) 0.6436(10) 0.4233(7) 0.216(8) Uani 1 d . .
C1A C 1.0420(3) 0.6535(13) 0.4507(7) 0.110(5) Uani 1 d . .
C2A C 1.0302(2) 0.5759(10) 0.4580(6) 0.086(4) Uani 1 d . .
C3A C 1.0310(3) 0.5121(11) 0.4326(6) 0.102(4) Uani 1 d . .
H3A1 H 1.0391 0.5168 0.4122 0.123 Uiso 1 calc . .
C4A C 1.0204(3) 0.4382(10) 0.4347(5) 0.091(4) Uani 1 d . .
C5A C 1.0221(6) 0.3716(16) 0.4032(10) 0.139(7) Uani 1 d . .
F4A F 1.0172(10) 0.392(2) 0.3615(12) 0.173(13) Uani 0.53(3) d B 1
F5A F 1.0435(9) 0.340(3) 0.4201(19) 0.188(14) Uani 0.53(3) d B 1
F6A F 1.0078(7) 0.3066(19) 0.4006(13) 0.161(10) Uani 0.53(3) d B 1
F4B F 1.0357(10) 0.391(3) 0.3785(19) 0.176(12) Uani 0.47(3) d B 2
F5B F 1.0338(12) 0.312(2) 0.4285(19) 0.164(13) Uani 0.47(3) d B 2
F6B F 1.0007(10) 0.357(3) 0.3747(18) 0.186(13) Uani 0.47(3) d B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 F8 1.902(5) . ?
Cr1 O30 1.937(7) . ?
Cr1 O3 1.959(7) . ?
Cr1 F1 1.972(5) . ?
Cr1 O32 1.973(7) . ?
Cr1 O1 1.986(7) . ?
Cr2 F1 1.915(5) . ?
Cr2 F2 1.924(5) . ?
Cr2 O2 1.936(8) . ?
Cr2 O4 1.951(8) . ?
Cr2 O5 1.966(8) . ?
Cr2 O7 1.972(8) . ?
Cr3 F2 1.926(5) . ?
Cr3 F3 1.930(5) . ?
Cr3 O6 1.943(7) . ?
Cr3 O9 1.955(8) . ?
Cr3 O8 1.957(8) . ?
Cr3 O11 1.966(8) . ?
Cr4 F3 1.916(5) . ?
Cr4 F4 1.923(5) . ?
Cr4 O12 1.944(8) . ?
Cr4 O13 1.946(7) . ?
Cr4 O10 1.948(8) . ?
Cr4 O15 1.949(8) . ?
Cr5 F4 1.919(5) . ?
Cr5 F5 1.926(5) . ?
Cr5 O17 1.944(7) . ?
Cr5 O19 1.958(7) . ?
Cr5 O16 1.959(7) . ?
Cr5 O14 1.962(7) . ?
Cr6 F6 1.921(5) . ?
Cr6 F5 1.924(5) . ?
Cr6 O21 1.940(7) . ?
Cr6 O23 1.953(7) . ?
Cr6 O18 1.955(7) . ?
Cr6 O20 1.966(7) . ?
Cr7 F7 1.882(5) . ?
Cr7 O25 1.932(7) . ?
Cr7 O27 1.947(7) . ?
Cr7 F6 1.948(5) . ?
Cr7 O22 1.970(7) . ?
Cr7 O24 1.992(7) . ?
Cr8 O29 1.981(7) . ?
Cr8 O26 2.003(7) . ?
Cr8 O31 2.018(7) . ?
Cr8 O28 2.018(7) . ?
Cr8 F7 2.024(5) . ?
Cr8 F8 2.032(5) . ?
O1 C1 1.250(15) . ?
O2 C1 1.267(15) . ?
O3 C6 1.274(13) . ?
O4 C6 1.273(13) . ?
O5 C11 1.247(15) . ?
O6 C11 1.258(15) . ?
O7 C16 1.247(14) . ?
O8 C16 1.247(14) . ?
O9 C21 1.239(13) . ?
O10 C21 1.252(13) . ?
O11 C26 1.258(13) . ?
O12 C26 1.254(13) . ?
O13 C31 1.252(13) . ?
O14 C31 1.247(13) . ?
O15 C36 1.277(12) . ?
O16 C36 1.257(12) . ?
O17 C41 1.262(13) . ?
O18 C41 1.272(13) . ?
O19 C46 1.270(11) . ?
O20 C46 1.262(11) . ?
O21 C51 1.252(13) . ?
O22 C51 1.257(13) . ?
O23 C56 1.263(12) . ?
O24 C56 1.247(12) . ?
O25 C61 1.274(12) . ?
O26 C61 1.226(12) . ?
O27 C66 1.244(12) . ?
O28 C66 1.258(12) . ?
O29 C71 1.240(13) . ?
O30 C71 1.263(13) . ?
O31 C76 1.258(12) . ?
O32 C76 1.256(12) . ?
C1 C2 1.540(16) . ?
C2 C4 1.439(14) . ?
C2 C3 1.468(14) . ?
C2 C5 1.506(14) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.520(17) . ?
C7 C9 1.470(13) . ?
C7 C8 1.486(13) . ?
C7 C10 1.495(13) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.529(16) . ?
C12 C14 1.451(13) . ?
C12 C13 1.494(13) . ?
C12 C15 1.498(13) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C17 1.545(17) . ?
C17 C19 1.457(13) . ?
C17 C20 1.485(13) . ?
C17 C18 1.513(13) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.555(15) . ?
C22 C25 1.478(13) . ?
C22 C24 1.487(13) . ?
C22 C23 1.490(13) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 C27 1.514(17) . ?
C27 C29 1.466(13) . ?
C27 C28 1.475(13) . ?
C27 C30 1.503(14) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 C32 1.528(16) . ?
C32 C34 1.471(13) . ?
C32 C33 1.499(13) . ?
C32 C35 1.506(13) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.506(15) . ?
C37 C39 1.476(13) . ?
C37 C38 1.482(12) . ?
C37 C40 1.499(13) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 C42 1.511(15) . ?
C42 C44 1.469(12) . ?
C42 C43 1.490(13) . ?
C42 C45 1.495(13) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 C47 1.525(13) . ?
C47 C49 1.490(12) . ?
C47 C48 1.492(12) . ?
C47 C50 1.500(12) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.522(14) . ?
C52 C55 1.461(13) . ?
C52 C53 1.471(13) . ?
C52 C54 1.484(14) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
C56 C57 1.528(15) . ?
C57 C59 1.462(13) . ?
C57 C58 1.473(12) . ?
C57 C60 1.510(13) . ?
C58 H58A 0.96 . ?
C58 H58B 0.96 . ?
C58 H58C 0.96 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C61 C62 1.533(14) . ?
C62 C64 1.446(13) . ?
C62 C65 1.477(13) . ?
C62 C63 1.495(13) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?
C65 H65A 0.96 . ?
C65 H65B 0.96 . ?
C65 H65C 0.96 . ?
C66 C67 1.525(14) . ?
C67 C69 1.463(13) . ?
C67 C68 1.484(13) . ?
C67 C70 1.498(12) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 C72 1.535(15) . ?
C72 C74 1.471(13) . ?
C72 C73 1.493(13) . ?
C72 C75 1.500(13) . ?
C73 H73A 0.96 . ?
C73 H73B 0.96 . ?
C73 H73C 0.96 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 C77 1.510(14) . ?
C77 C82 1.371(15) . ?
C77 C78 1.390(14) . ?
C78 C79 1.383(16) . ?
C78 H78 0.93 . ?
C79 N80 1.327(15) . ?
C79 H79 0.93 . ?
N80 C81 1.338(15) . ?
N80 Ni1A 2.074(9) . ?
C81 C82 1.399(16) . ?
C81 H81 0.93 . ?
C82 H82 0.93 . ?
C91 C92 1.39(2) . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 C93 1.46(2) . ?
C92 H92A 0.97 . ?
C92 H92B 0.97 . ?
C93 N94 1.396(18) . ?
C93 H93A 0.97 . ?
C93 H93B 0.97 . ?
N94 C95 1.438(17) . ?
N94 H94A 0.97 . ?
N94 H94B 0.97 . ?
C95 C96 1.43(2) . ?
C95 H95A 0.97 . ?
C95 H95B 0.97 . ?
C96 C97 1.48(2) . ?
C96 H96A 0.97 . ?
C96 H96B 0.97 . ?
C97 H97A 0.96 . ?
C97 H97B 0.96 . ?
C97 H97C 0.96 . ?
Ni1A O2A 2.019(10) 5_766 ?
Ni1A O2A 2.019(10) . ?
Ni1A O1A 2.034(9) 5_766 ?
Ni1A O1A 2.034(9) . ?
Ni1A N80 2.074(9) 5_766 ?
O1A C2A 1.248(18) . ?
O2A C4A 1.266(17) . ?
F1A C1A 1.26(2) . ?
F2A C1A 1.29(2) . ?
F3A C1A 1.31(2) . ?
C1A C2A 1.55(2) . ?
C2A C3A 1.34(2) . ?
C3A C4A 1.41(2) . ?
C3A H3A1 0.93 . ?
C4A C5A 1.51(3) . ?
C5A F4A 1.26(4) . ?
C5A F6B 1.30(5) . ?
C5A F5B 1.31(5) . ?
C5A F5A 1.32(5) . ?
C5A F4B 1.35(5) . ?
C5A F6A 1.38(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F8 Cr1 O30 94.0(3) . . ?
F8 Cr1 O3 90.2(3) . . ?
O30 Cr1 O3 91.0(3) . . ?
F8 Cr1 F1 86.7(2) . . ?
O30 Cr1 F1 179.2(3) . . ?
O3 Cr1 F1 88.6(3) . . ?
F8 Cr1 O32 91.7(2) . . ?
O30 Cr1 O32 94.2(3) . . ?
O3 Cr1 O32 174.3(3) . . ?
F1 Cr1 O32 86.1(3) . . ?
F8 Cr1 O1 178.1(3) . . ?
O30 Cr1 O1 86.9(3) . . ?
O3 Cr1 O1 91.4(3) . . ?
F1 Cr1 O1 92.4(3) . . ?
O32 Cr1 O1 86.6(3) . . ?
F1 Cr2 F2 87.7(2) . . ?
F1 Cr2 O2 91.8(3) . . ?
F2 Cr2 O2 178.2(4) . . ?
F1 Cr2 O4 91.3(3) . . ?
F2 Cr2 O4 89.0(3) . . ?
O2 Cr2 O4 92.7(4) . . ?
F1 Cr2 O5 179.4(3) . . ?
F2 Cr2 O5 92.9(3) . . ?
O2 Cr2 O5 87.7(3) . . ?
O4 Cr2 O5 88.6(4) . . ?
F1 Cr2 O7 89.8(3) . . ?
F2 Cr2 O7 89.7(3) . . ?
O2 Cr2 O7 88.5(4) . . ?
O4 Cr2 O7 178.3(3) . . ?
O5 Cr2 O7 90.3(4) . . ?
F2 Cr3 F3 88.3(2) . . ?
F2 Cr3 O6 91.8(3) . . ?
F3 Cr3 O6 179.2(4) . . ?
F2 Cr3 O9 178.8(3) . . ?
F3 Cr3 O9 92.6(3) . . ?
O6 Cr3 O9 87.3(3) . . ?
F2 Cr3 O8 91.8(3) . . ?
F3 Cr3 O8 88.8(3) . . ?
O6 Cr3 O8 90.4(4) . . ?
O9 Cr3 O8 87.4(4) . . ?
F2 Cr3 O11 89.4(3) . . ?
F3 Cr3 O11 91.0(3) . . ?
O6 Cr3 O11 89.8(4) . . ?
O9 Cr3 O11 91.4(4) . . ?
O8 Cr3 O11 178.8(3) . . ?
F3 Cr4 F4 89.7(2) . . ?
F3 Cr4 O12 91.2(3) . . ?
F4 Cr4 O12 88.6(3) . . ?
F3 Cr4 O13 177.9(3) . . ?
F4 Cr4 O13 91.4(3) . . ?
O12 Cr4 O13 87.1(3) . . ?
F3 Cr4 O10 91.6(3) . . ?
F4 Cr4 O10 177.7(3) . . ?
O12 Cr4 O10 93.2(3) . . ?
O13 Cr4 O10 87.3(3) . . ?
F3 Cr4 O15 89.8(3) . . ?
F4 Cr4 O15 91.0(3) . . ?
O12 Cr4 O15 179.0(3) . . ?
O13 Cr4 O15 92.0(3) . . ?
O10 Cr4 O15 87.1(3) . . ?
F4 Cr5 F5 88.6(2) . . ?
F4 Cr5 O17 178.2(3) . . ?
F5 Cr5 O17 93.0(3) . . ?
F4 Cr5 O19 89.7(3) . . ?
F5 Cr5 O19 90.3(3) . . ?
O17 Cr5 O19 91.1(3) . . ?
F4 Cr5 O16 92.3(3) . . ?
F5 Cr5 O16 89.6(3) . . ?
O17 Cr5 O16 86.9(3) . . ?
O19 Cr5 O16 177.9(3) . . ?
F4 Cr5 O14 90.8(3) . . ?
F5 Cr5 O14 177.6(3) . . ?
O17 Cr5 O14 87.7(3) . . ?
O19 Cr5 O14 87.3(3) . . ?
O16 Cr5 O14 92.7(3) . . ?
F6 Cr6 F5 89.4(2) . . ?
F6 Cr6 O21 93.1(3) . . ?
F5 Cr6 O21 177.3(3) . . ?
F6 Cr6 O23 90.9(3) . . ?
F5 Cr6 O23 89.3(3) . . ?
O21 Cr6 O23 91.8(3) . . ?
F6 Cr6 O18 179.3(3) . . ?
F5 Cr6 O18 90.6(3) . . ?
O21 Cr6 O18 87.0(3) . . ?
O23 Cr6 O18 88.4(3) . . ?
F6 Cr6 O20 89.4(3) . . ?
F5 Cr6 O20 91.6(3) . . ?
O21 Cr6 O20 87.3(3) . . ?
O23 Cr6 O20 179.0(3) . . ?
O18 Cr6 O20 91.3(3) . . ?
F7 Cr7 O25 95.6(3) . . ?
F7 Cr7 O27 92.7(3) . . ?
O25 Cr7 O27 91.3(3) . . ?
F7 Cr7 F6 87.0(2) . . ?
O25 Cr7 F6 176.9(3) . . ?
O27 Cr7 F6 90.3(3) . . ?
F7 Cr7 O22 177.1(3) . . ?
O25 Cr7 O22 87.2(3) . . ?
O27 Cr7 O22 87.7(3) . . ?
F6 Cr7 O22 90.2(3) . . ?
F7 Cr7 O24 88.9(3) . . ?
O25 Cr7 O24 87.8(3) . . ?
O27 Cr7 O24 178.2(3) . . ?
F6 Cr7 O24 90.6(2) . . ?
O22 Cr7 O24 90.8(3) . . ?
O29 Cr8 O26 90.2(3) . . ?
O29 Cr8 O31 93.1(3) . . ?
O26 Cr8 O31 87.5(3) . . ?
O29 Cr8 O28 89.3(3) . . ?
O26 Cr8 O28 92.6(3) . . ?
O31 Cr8 O28 177.6(3) . . ?
O29 Cr8 F7 178.3(3) . . ?
O26 Cr8 F7 91.4(3) . . ?
O31 Cr8 F7 86.3(2) . . ?
O28 Cr8 F7 91.4(2) . . ?
O29 Cr8 F8 92.6(3) . . ?
O26 Cr8 F8 175.7(3) . . ?
O31 Cr8 F8 89.1(2) . . ?
O28 Cr8 F8 90.8(3) . . ?
F7 Cr8 F8 85.8(2) . . ?
Cr2 F1 Cr1 122.9(3) . . ?
Cr2 F2 Cr3 122.6(3) . . ?
Cr4 F3 Cr3 123.3(3) . . ?
Cr5 F4 Cr4 123.6(3) . . ?
Cr6 F5 Cr5 123.3(3) . . ?
Cr6 F6 Cr7 123.2(3) . . ?
Cr7 F7 Cr8 120.4(3) . . ?
C1 O1 Cr1 133.5(8) . . ?
C1 O2 Cr2 129.6(8) . . ?
C6 O3 Cr1 130.5(8) . . ?
C6 O4 Cr2 135.5(7) . . ?
C11 O5 Cr2 135.9(8) . . ?
C11 O6 Cr3 129.7(8) . . ?
C16 O7 Cr2 128.2(8) . . ?
C16 O8 Cr3 135.9(8) . . ?
C21 O9 Cr3 134.6(7) . . ?
C21 O10 Cr4 131.4(7) . . ?
C26 O11 Cr3 131.1(7) . . ?
C26 O12 Cr4 137.2(7) . . ?
C31 O13 Cr4 135.1(7) . . ?
C31 O14 Cr5 130.9(7) . . ?
C36 O15 Cr4 132.2(7) . . ?
C36 O16 Cr5 136.5(7) . . ?
C41 O17 Cr5 135.1(7) . . ?
C41 O18 Cr6 130.7(7) . . ?
C46 O19 Cr5 129.7(7) . . ?
C46 O20 Cr6 136.2(6) . . ?
C51 O21 Cr6 134.7(7) . . ?
C51 O22 Cr7 130.2(7) . . ?
C56 O23 Cr6 128.8(7) . . ?
C56 O24 Cr7 135.7(6) . . ?
C61 O25 Cr7 135.1(6) . . ?
C61 O26 Cr8 130.8(7) . . ?
C66 O27 Cr7 130.8(6) . . ?
C66 O28 Cr8 133.7(6) . . ?
C71 O29 Cr8 135.5(7) . . ?
C71 O30 Cr1 131.7(7) . . ?
C76 O31 Cr8 128.8(6) . . ?
C76 O32 Cr1 132.8(6) . . ?
O1 C1 O2 126.7(10) . . ?
O1 C1 C2 117.2(11) . . ?
O2 C1 C2 116.0(12) . . ?
C4 C2 C3 114.5(16) . . ?
C4 C2 C5 107.6(17) . . ?
C3 C2 C5 105.6(16) . . ?
C4 C2 C1 110.9(13) . . ?
C3 C2 C1 111.0(13) . . ?
C5 C2 C1 106.7(14) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 124.4(10) . . ?
O4 C6 C7 117.2(10) . . ?
O3 C6 C7 118.3(11) . . ?
C9 C7 C8 111.2(14) . . ?
C9 C7 C10 111.4(15) . . ?
C8 C7 C10 108.9(15) . . ?
C9 C7 C6 105.6(13) . . ?
C8 C7 C6 110.0(11) . . ?
C10 C7 C6 109.8(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 124.6(10) . . ?
O5 C11 C12 117.8(11) . . ?
O6 C11 C12 117.6(11) . . ?
C14 C12 C13 111.7(16) . . ?
C14 C12 C15 111.0(15) . . ?
C13 C12 C15 107.3(14) . . ?
C14 C12 C11 106.0(12) . . ?
C13 C12 C11 109.1(12) . . ?
C15 C12 C11 111.7(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 125.7(11) . . ?
O7 C16 C17 119.2(11) . . ?
O8 C16 C17 115.0(11) . . ?
C19 C17 C20 113.8(15) . . ?
C19 C17 C18 108.7(15) . . ?
C20 C17 C18 107.6(13) . . ?
C19 C17 C16 105.5(12) . . ?
C20 C17 C16 110.6(12) . . ?
C18 C17 C16 110.7(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 O10 126.4(10) . . ?
O9 C21 C22 116.6(9) . . ?
O10 C21 C22 117.0(10) . . ?
C25 C22 C24 112.4(12) . . ?
C25 C22 C23 110.1(15) . . ?
C24 C22 C23 107.3(13) . . ?
C25 C22 C21 109.9(10) . . ?
C24 C22 C21 107.8(12) . . ?
C23 C22 C21 109.4(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 124.9(10) . . ?
O12 C26 C27 116.0(11) . . ?
O11 C26 C27 119.1(11) . . ?
C29 C27 C28 111.8(15) . . ?
C29 C27 C30 107.6(15) . . ?
C28 C27 C30 106.2(15) . . ?
C29 C27 C26 109.3(14) . . ?
C28 C27 C26 111.6(13) . . ?
C30 C27 C26 110.2(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 125.6(10) . . ?
O14 C31 C32 116.8(10) . . ?
O13 C31 C32 117.6(10) . . ?
C34 C32 C33 110.8(12) . . ?
C34 C32 C35 110.5(13) . . ?
C33 C32 C35 108.1(13) . . ?
C34 C32 C31 109.4(11) . . ?
C33 C32 C31 112.1(11) . . ?
C35 C32 C31 105.9(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 123.5(9) . . ?
O16 C36 C37 118.8(9) . . ?
O15 C36 C37 117.7(9) . . ?
C39 C37 C38 112.5(14) . . ?
C39 C37 C40 109.7(14) . . ?
C38 C37 C40 106.6(13) . . ?
C39 C37 C36 107.0(11) . . ?
C38 C37 C36 113.2(10) . . ?
C40 C37 C36 107.7(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 O18 124.1(9) . . ?
O17 C41 C42 120.1(10) . . ?
O18 C41 C42 115.8(10) . . ?
C44 C42 C43 109.9(14) . . ?
C44 C42 C45 109.6(12) . . ?
C43 C42 C45 107.7(14) . . ?
C44 C42 C41 112.2(10) . . ?
C43 C42 C41 107.1(11) . . ?
C45 C42 C41 110.1(12) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 124.3(9) . . ?
O20 C46 C47 116.6(8) . . ?
O19 C46 C47 118.9(9) . . ?
C49 C47 C48 111.8(11) . . ?
C49 C47 C50 109.8(11) . . ?
C48 C47 C50 108.1(11) . . ?
C49 C47 C46 107.1(9) . . ?
C48 C47 C46 110.8(9) . . ?
C50 C47 C46 109.3(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O21 C51 O22 126.0(9) . . ?
O21 C51 C52 115.9(10) . . ?
O22 C51 C52 118.1(10) . . ?
C55 C52 C53 112.2(15) . . ?
C55 C52 C54 107.3(15) . . ?
C53 C52 C54 106.9(16) . . ?
C55 C52 C51 112.5(11) . . ?
C53 C52 C51 108.0(12) . . ?
C54 C52 C51 109.8(12) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 126.1(9) . . ?
O24 C56 C57 115.9(9) . . ?
O23 C56 C57 118.0(9) . . ?
C59 C57 C58 112.7(14) . . ?
C59 C57 C60 107.8(15) . . ?
C58 C57 C60 107.1(12) . . ?
C59 C57 C56 107.5(12) . . ?
C58 C57 C56 112.6(10) . . ?
C60 C57 C56 108.9(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 125.9(9) . . ?
O26 C61 C62 117.9(9) . . ?
O25 C61 C62 116.2(9) . . ?
C64 C62 C65 114.2(15) . . ?
C64 C62 C63 108.2(16) . . ?
C65 C62 C63 104.5(14) . . ?
C64 C62 C61 109.8(11) . . ?
C65 C62 C61 112.6(11) . . ?
C63 C62 C61 107.2(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 127.1(9) . . ?
O27 C66 C67 116.6(9) . . ?
O28 C66 C67 116.2(9) . . ?
C69 C67 C68 111.0(15) . . ?
C69 C67 C70 109.0(13) . . ?
C68 C67 C70 108.3(13) . . ?
C69 C67 C66 110.8(11) . . ?
C68 C67 C66 106.7(10) . . ?
C70 C67 C66 111.0(10) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 126.4(10) . . ?
O29 C71 C72 117.8(10) . . ?
O30 C71 C72 115.8(10) . . ?
C74 C72 C73 110.9(14) . . ?
C74 C72 C75 110.5(14) . . ?
C73 C72 C75 107.9(13) . . ?
C74 C72 C71 111.8(11) . . ?
C73 C72 C71 106.6(12) . . ?
C75 C72 C71 108.9(11) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 O31 128.7(10) . . ?
O32 C76 C77 116.1(9) . . ?
O31 C76 C77 115.2(9) . . ?
C82 C77 C78 118.2(10) . . ?
C82 C77 C76 120.2(9) . . ?
C78 C77 C76 121.5(9) . . ?
C79 C78 C77 118.7(11) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
N80 C79 C78 123.4(11) . . ?
N80 C79 H79 118.3 . . ?
C78 C79 H79 118.3 . . ?
C79 N80 C81 118.2(10) . . ?
C79 N80 Ni1A 121.5(7) . . ?
C81 N80 Ni1A 120.3(8) . . ?
N80 C81 C82 121.7(11) . . ?
N80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C77 C82 C81 119.7(10) . . ?
C77 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 118.6(17) . . ?
C91 C92 H92A 107.7 . . ?
C93 C92 H92A 107.7 . . ?
C91 C92 H92B 107.7 . . ?
C93 C92 H92B 107.7 . . ?
H92A C92 H92B 107.1 . . ?
N94 C93 C92 119.7(12) . . ?
N94 C93 H93A 107.4 . . ?
C92 C93 H93A 107.4 . . ?
N94 C93 H93B 107.4 . . ?
C92 C93 H93B 107.4 . . ?
H93A C93 H93B 106.9 . . ?
C93 N94 C95 123.1(12) . . ?
C93 N94 H94A 106.5 . . ?
C95 N94 H94A 106.5 . . ?
C93 N94 H94B 106.5 . . ?
C95 N94 H94B 106.5 . . ?
H94A N94 H94B 106.5 . . ?
C96 C95 N94 118.5(12) . . ?
C96 C95 H95A 107.7 . . ?
N94 C95 H95A 107.7 . . ?
C96 C95 H95B 107.7 . . ?
N94 C95 H95B 107.7 . . ?
H95A C95 H95B 107.1 . . ?
C95 C96 C97 119.4(15) . . ?
C95 C96 H96A 107.5 . . ?
C97 C96 H96A 107.5 . . ?
C95 C96 H96B 107.5 . . ?
C97 C96 H96B 107.5 . . ?
H96A C96 H96B 107 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O2A Ni1A O2A 180 5_766 . ?
O2A Ni1A O1A 91.3(4) 5_766 5_766 ?
O2A Ni1A O1A 88.7(4) . 5_766 ?
O2A Ni1A O1A 88.7(4) 5_766 . ?
O2A Ni1A O1A 91.3(4) . . ?
O1A Ni1A O1A 180 5_766 . ?
O2A Ni1A N80 91.6(4) 5_766 . ?
O2A Ni1A N80 88.4(4) . . ?
O1A Ni1A N80 89.8(3) 5_766 . ?
O1A Ni1A N80 90.2(3) . . ?
O2A Ni1A N80 88.4(4) 5_766 5_766 ?
O2A Ni1A N80 91.6(4) . 5_766 ?
O1A Ni1A N80 90.2(3) 5_766 5_766 ?
O1A Ni1A N80 89.8(3) . 5_766 ?
N80 Ni1A N80 180.0(5) . 5_766 ?
C2A O1A Ni1A 122.3(10) . . ?
C4A O2A Ni1A 123.3(10) . . ?
F1A C1A F2A 109(2) . . ?
F1A C1A F3A 108.2(18) . . ?
F2A C1A F3A 102.7(16) . . ?
F1A C1A C2A 112.2(14) . . ?
F2A C1A C2A 112.0(15) . . ?
F3A C1A C2A 112.4(19) . . ?
O1A C2A C3A 129.9(15) . . ?
O1A C2A C1A 111.7(16) . . ?
C3A C2A C1A 118.4(16) . . ?
C2A C3A C4A 124.4(15) . . ?
C2A C3A H3A1 117.8 . . ?
C4A C3A H3A1 117.8 . . ?
O2A C4A C3A 126.7(16) . . ?
O2A C4A C5A 114.2(19) . . ?
C3A C4A C5A 119.1(18) . . ?
F6B C5A F5B 117(4) . . ?
F4A C5A F5A 110(4) . . ?
F6B C5A F4B 109(4) . . ?
F5B C5A F4B 103(4) . . ?
F4A C5A F6A 104(4) . . ?
F5A C5A F6A 102(3) . . ?
F4A C5A C4A 114(3) . . ?
F6B C5A C4A 107(3) . . ?
F5B C5A C4A 110(3) . . ?
F5A C5A C4A 110(3) . . ?
F4B C5A C4A 112(3) . . ?
F6A C5A C4A 116(2) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_test
_audit_block_doi                 10.5517/cc127vpv
_database_code_depnum_ccdc_archive 'CCDC 990657'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/srep07423 2014
_audit_update_record             
;
2014-03-07 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-07T15:26:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C177 H320 Cr14 F16 N6 Ni3 O73'
_chemical_formula_weight         4904.45

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   59.324(4)
_cell_length_b                   16.5419(11)
_cell_length_c                   30.8177(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.742(6)
_cell_angle_gamma                90
_cell_volume                     28282(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10616
_cell_measurement_theta_min      1.757
_cell_measurement_theta_max      28.029

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             10276.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.41102
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_orient_matrix_ub_11      -0.0123169
_diffrn_orient_matrix_ub_12      -0.0036087
_diffrn_orient_matrix_ub_13      -0.0105774
_diffrn_orient_matrix_ub_21      0.0013489
_diffrn_orient_matrix_ub_22      -0.0062834
_diffrn_orient_matrix_ub_23      -0.0210414
_diffrn_orient_matrix_ub_31      0.0008315
_diffrn_orient_matrix_ub_32      -0.0410104
_diffrn_orient_matrix_ub_33      0.0041144
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_number            58692
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.829
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_full 0.577
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.577
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.577
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             14816
_reflns_number_gt                11710
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1434P)²+916.0526P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_number_reflns         14768
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     2110
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.137
_refine_ls_wR_factor_ref         0.3703
_refine_ls_wR_factor_gt          0.3487
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3146 0.5907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3437 1.0558 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4389(4) 0.8551(16) 0.4814(7) 0.108(6) Uani 1 d . .
C2 C 0.4607(4) 0.8673(18) 0.5285(7) 0.173(10) Uani 1 d . .
C3 C 0.4802(4) 0.9217(18) 0.5272(9) 0.179(12) Uani 1 d . .
H3A H 0.4872 0.9483 0.5566 0.269 Uiso 1 calc . .
H3B H 0.4737 0.9614 0.5033 0.269 Uiso 1 calc . .
H3C H 0.4924 0.8907 0.5208 0.269 Uiso 1 calc . .
C4 C 0.4714(7) 0.7843(18) 0.5419(13) 0.35(2) Uani 1 d . .
H4A H 0.4885 0.7891 0.5586 0.523 Uiso 1 calc . .
H4B H 0.4688 0.7527 0.5144 0.523 Uiso 1 calc . .
H4C H 0.464 0.7582 0.5611 0.523 Uiso 1 calc . .
C5 C 0.4503(5) 0.894(3) 0.5636(10) 0.33(2) Uani 1 d . .
H5A H 0.4627 0.8937 0.5938 0.497 Uiso 1 calc . .
H5B H 0.4375 0.8585 0.5632 0.497 Uiso 1 calc . .
H5C H 0.4441 0.9482 0.5564 0.497 Uiso 1 calc . .
C6 C 0.3758(3) 0.9206(12) 0.4294(5) 0.074(4) Uani 1 d . .
C7 C 0.3571(3) 0.9751(11) 0.4384(6) 0.104(5) Uani 1 d . .
C8 C 0.3538(6) 1.0502(15) 0.4101(12) 0.243(15) Uani 1 d . .
H8A H 0.341 1.0424 0.3808 0.365 Uiso 1 calc . .
H8B H 0.3685 1.0621 0.4048 0.365 Uiso 1 calc . .
H8C H 0.3499 1.0943 0.4263 0.365 Uiso 1 calc . .
C9 C 0.3682(4) 0.9990(19) 0.4890(7) 0.203(13) Uani 1 d . .
H9A H 0.3663 1.0562 0.492 0.305 Uiso 1 calc . .
H9B H 0.385 0.9855 0.5004 0.305 Uiso 1 calc . .
H9C H 0.3602 0.9706 0.5066 0.305 Uiso 1 calc . .
C10 C 0.3332(3) 0.9354(12) 0.4301(7) 0.107(6) Uani 1 d . .
H10A H 0.3223 0.9738 0.4355 0.161 Uiso 1 calc . .
H10B H 0.3353 0.8906 0.451 0.161 Uiso 1 calc . .
H10C H 0.3267 0.9165 0.3987 0.161 Uiso 1 calc . .
C11 C 0.3808(4) 0.6398(12) 0.4900(5) 0.082(5) Uani 1 d . .
C12 C 0.3777(4) 0.6188(12) 0.5361(6) 0.124(7) Uani 1 d . .
C13 C 0.4015(4) 0.633(2) 0.5726(7) 0.212(14) Uani 1 d . .
H13A H 0.412 0.5884 0.5731 0.317 Uiso 1 calc . .
H13B H 0.3996 0.6367 0.6022 0.317 Uiso 1 calc . .
H13C H 0.4083 0.682 0.5663 0.317 Uiso 1 calc . .
C14 C 0.3608(5) 0.6788(17) 0.5459(9) 0.206(13) Uani 1 d . .
H14A H 0.3582 0.6634 0.5738 0.31 Uiso 1 calc . .
H14B H 0.3457 0.6791 0.5204 0.31 Uiso 1 calc . .
H14C H 0.3678 0.7318 0.5497 0.31 Uiso 1 calc . .
C15 C 0.3676(6) 0.5362(14) 0.5361(8) 0.223(15) Uani 1 d . .
H15A H 0.3794 0.4964 0.5364 0.335 Uiso 1 calc . .
H15B H 0.3535 0.5293 0.5088 0.335 Uiso 1 calc . .
H15C H 0.3633 0.5297 0.5632 0.335 Uiso 1 calc . .
C16 C 0.4176(3) 0.6030(12) 0.4171(6) 0.075(4) Uani 1 d . .
C17 C 0.4410(3) 0.5660(12) 0.4206(6) 0.105(5) Uani 1 d . .
C18 C 0.4373(4) 0.4844(14) 0.3987(10) 0.192(13) Uani 1 d . .
H18A H 0.4284 0.4512 0.4125 0.288 Uiso 1 calc . .
H18B H 0.4527 0.4598 0.4034 0.288 Uiso 1 calc . .
H18C H 0.4285 0.4895 0.366 0.288 Uiso 1 calc . .
C19 C 0.4569(5) 0.5565(19) 0.4706(7) 0.188(12) Uani 1 d . .
H19A H 0.4619 0.6088 0.4841 0.283 Uiso 1 calc . .
H19B H 0.4709 0.5251 0.4725 0.283 Uiso 1 calc . .
H19C H 0.4482 0.5294 0.4872 0.283 Uiso 1 calc . .
C20 C 0.4535(4) 0.6213(16) 0.3973(10) 0.177(11) Uani 1 d . .
H20A H 0.4437 0.6683 0.3857 0.265 Uiso 1 calc . .
H20B H 0.4559 0.5934 0.372 0.265 Uiso 1 calc . .
H20C H 0.4688 0.6375 0.4193 0.265 Uiso 1 calc . .
C21 C 0.3459(3) 0.4210(10) 0.3689(5) 0.063(4) Uani 1 d . .
C22 C 0.3472(3) 0.3328(9) 0.3847(5) 0.076(4) Uani 1 d . .
C23 C 0.3608(5) 0.3242(14) 0.4353(5) 0.172(12) Uani 1 d . .
H23A H 0.3521 0.3504 0.4524 0.259 Uiso 1 calc . .
H23B H 0.3764 0.3487 0.443 0.259 Uiso 1 calc . .
H23C H 0.3627 0.2679 0.4434 0.259 Uiso 1 calc . .
C24 C 0.3226(3) 0.2950(15) 0.3702(9) 0.168(11) Uani 1 d . .
H24A H 0.324 0.2411 0.3824 0.252 Uiso 1 calc . .
H24B H 0.3158 0.2931 0.3369 0.252 Uiso 1 calc . .
H24C H 0.3125 0.3266 0.3819 0.252 Uiso 1 calc . .
C25 C 0.3609(5) 0.2897(14) 0.3585(8) 0.153(9) Uani 1 d . .
H25A H 0.3779 0.2976 0.3743 0.229 Uiso 1 calc . .
H25B H 0.3563 0.3112 0.3277 0.229 Uiso 1 calc . .
H25C H 0.3573 0.233 0.357 0.229 Uiso 1 calc . .
C26 C 0.3110(3) 0.6069(8) 0.3586(5) 0.055(3) Uani 1 d . .
C27 C 0.2903(3) 0.6297(8) 0.3731(4) 0.065(4) Uani 1 d . .
C28 C 0.2677(3) 0.6434(12) 0.3324(5) 0.092(5) Uani 1 d . .
H28A H 0.2693 0.692 0.3167 0.138 Uiso 1 calc . .
H28B H 0.2544 0.6486 0.3428 0.138 Uiso 1 calc . .
H28C H 0.265 0.5984 0.3115 0.138 Uiso 1 calc . .
C29 C 0.2864(4) 0.5594(11) 0.4013(7) 0.128(8) Uani 1 d . .
H29A H 0.2815 0.5126 0.3818 0.191 Uiso 1 calc . .
H29B H 0.2741 0.5732 0.4135 0.191 Uiso 1 calc . .
H29C H 0.3012 0.5479 0.4264 0.191 Uiso 1 calc . .
C30 C 0.2969(4) 0.7044(11) 0.4027(7) 0.120(7) Uani 1 d . .
H30A H 0.3113 0.6943 0.429 0.18 Uiso 1 calc . .
H30B H 0.284 0.7182 0.4133 0.18 Uiso 1 calc . .
H30C H 0.2997 0.7482 0.3848 0.18 Uiso 1 calc . .
C31 C 0.2871(3) 0.4676(10) 0.2025(5) 0.062(4) Uani 1 d . .
C32 C 0.2652(3) 0.4138(9) 0.1832(5) 0.079(4) Uani 1 d . .
C33 C 0.2443(4) 0.4644(13) 0.1557(10) 0.195(13) Uani 1 d . .
H33A H 0.2296 0.4357 0.1515 0.293 Uiso 1 calc . .
H33B H 0.2454 0.476 0.126 0.293 Uiso 1 calc . .
H33C H 0.2444 0.514 0.172 0.293 Uiso 1 calc . .
C34 C 0.2693(5) 0.3558(15) 0.1483(9) 0.181(12) Uani 1 d . .
H34A H 0.2708 0.386 0.1229 0.272 Uiso 1 calc . .
H34B H 0.256 0.3192 0.1371 0.272 Uiso 1 calc . .
H34C H 0.2839 0.3257 0.1632 0.272 Uiso 1 calc . .
C35 C 0.2601(5) 0.3608(14) 0.2180(7) 0.165(12) Uani 1 d . .
H35A H 0.2577 0.3936 0.2416 0.248 Uiso 1 calc . .
H35B H 0.2735 0.3252 0.2318 0.248 Uiso 1 calc . .
H35C H 0.2459 0.3294 0.2028 0.248 Uiso 1 calc . .
C36 C 0.3512(3) 0.4747(10) 0.2218(5) 0.058(3) Uani 1 d . .
C37 C 0.3689(3) 0.4150(10) 0.2159(5) 0.087(5) Uani 1 d . .
C38 C 0.3869(4) 0.3912(18) 0.2618(6) 0.190(12) Uani 1 d . .
H38A H 0.3949 0.4385 0.278 0.284 Uiso 1 calc . .
H38B H 0.3986 0.3552 0.2571 0.284 Uiso 1 calc . .
H38C H 0.3789 0.3643 0.2798 0.284 Uiso 1 calc . .
C39 C 0.3548(5) 0.3399(14) 0.1946(12) 0.233(15) Uani 1 d . .
H39A H 0.3394 0.3412 0.1982 0.349 Uiso 1 calc . .
H39B H 0.3635 0.2929 0.2098 0.349 Uiso 1 calc . .
H39C H 0.3525 0.3379 0.1622 0.349 Uiso 1 calc . .
C40 C 0.3820(3) 0.4442(12) 0.1846(6) 0.110(7) Uani 1 d . .
H40A H 0.371 0.4736 0.159 0.164 Uiso 1 calc . .
H40B H 0.3882 0.3986 0.1732 0.164 Uiso 1 calc . .
H40C H 0.3951 0.4789 0.2019 0.164 Uiso 1 calc . .
C41 C 0.3025(2) 0.6329(11) 0.0776(5) 0.057(3) Uani 1 d . .
C42 C 0.2924(3) 0.6016(10) 0.0281(5) 0.085(5) Uani 1 d . .
C43 C 0.2875(3) 0.5132(9) 0.0263(5) 0.089(5) Uani 1 d . .
H43A H 0.2818 0.4954 -0.0054 0.134 Uiso 1 calc . .
H43B H 0.2756 0.5022 0.0399 0.134 Uiso 1 calc . .
H43C H 0.3021 0.485 0.0433 0.134 Uiso 1 calc . .
C44 C 0.2688(3) 0.6468(11) 0.0034(6) 0.112(6) Uani 1 d . .
H44A H 0.2603 0.6211 -0.0257 0.168 Uiso 1 calc . .
H44B H 0.2723 0.7018 -0.0019 0.168 Uiso 1 calc . .
H44C H 0.259 0.646 0.0224 0.168 Uiso 1 calc . .
C45 C 0.3094(4) 0.6247(14) 0.0037(7) 0.139(9) Uani 1 d . .
H45A H 0.3236 0.5917 0.0149 0.209 Uiso 1 calc . .
H45B H 0.3138 0.6805 0.0097 0.209 Uiso 1 calc . .
H45C H 0.3016 0.6167 -0.0291 0.209 Uiso 1 calc . .
C46 C 0.2795(3) 0.7334(9) 0.1573(4) 0.049(3) Uani 1 d . .
C47 C 0.2537(2) 0.7560(7) 0.1545(4) 0.053(3) Uani 1 d . .
C48 C 0.2500(3) 0.8455(7) 0.1547(5) 0.068(4) Uani 1 d . .
H48A H 0.254 0.8698 0.1301 0.101 Uiso 1 calc . .
H48B H 0.2601 0.8675 0.1839 0.101 Uiso 1 calc . .
H48C H 0.2334 0.8566 0.1502 0.101 Uiso 1 calc . .
C49 C 0.2493(3) 0.7190(10) 0.1964(5) 0.072(4) Uani 1 d . .
H49A H 0.2595 0.7452 0.2242 0.108 Uiso 1 calc . .
H49B H 0.253 0.6623 0.198 0.108 Uiso 1 calc . .
H49C H 0.2328 0.7264 0.1931 0.108 Uiso 1 calc . .
C50 C 0.2363(2) 0.7180(10) 0.1106(5) 0.073(4) Uani 1 d . .
H50A H 0.22 0.7315 0.1075 0.11 Uiso 1 calc . .
H50B H 0.2382 0.6603 0.1123 0.11 Uiso 1 calc . .
H50C H 0.2396 0.7381 0.0842 0.11 Uiso 1 calc . .
C51 C 0.3181(3) 0.9352(11) 0.0861(5) 0.066(4) Uani 1 d . .
C52 C 0.3034(3) 0.9898(9) 0.0460(5) 0.080(4) Uani 1 d . .
C53 C 0.2811(3) 1.0138(13) 0.0549(7) 0.112(6) Uani 1 d . .
H53A H 0.2855 1.0451 0.0829 0.169 Uiso 1 calc . .
H53B H 0.2726 0.9662 0.0582 0.169 Uiso 1 calc . .
H53C H 0.2709 1.0455 0.0294 0.169 Uiso 1 calc . .
C54 C 0.2963(4) 0.9416(11) 0.0012(5) 0.120(7) Uani 1 d . .
H54A H 0.2876 0.9758 -0.0244 0.18 Uiso 1 calc . .
H54B H 0.2862 0.897 0.0029 0.18 Uiso 1 calc . .
H54C H 0.3105 0.9214 -0.0031 0.18 Uiso 1 calc . .
C55 C 0.3179(3) 1.0623(10) 0.0429(6) 0.102(6) Uani 1 d . .
H55A H 0.3152 1.1052 0.0616 0.152 Uiso 1 calc . .
H55B H 0.313 1.0798 0.0112 0.152 Uiso 1 calc . .
H55C H 0.3347 1.0485 0.0539 0.152 Uiso 1 calc . .
C56 C 0.3705(3) 0.7909(10) 0.1269(5) 0.063(4) Uani 1 d . .
C57 C 0.3876(2) 0.7498(10) 0.1080(5) 0.078(4) Uani 1 d . .
C58 C 0.3836(4) 0.6603(10) 0.1061(9) 0.144(8) Uani 1 d . .
H58A H 0.3873 0.6398 0.1369 0.215 Uiso 1 calc . .
H58B H 0.394 0.635 0.0921 0.215 Uiso 1 calc . .
H58C H 0.3671 0.6488 0.0879 0.215 Uiso 1 calc . .
C59 C 0.3812(3) 0.7799(16) 0.0589(5) 0.140(9) Uani 1 d . .
H59A H 0.3856 0.8358 0.0594 0.21 Uiso 1 calc . .
H59B H 0.3642 0.7742 0.0428 0.21 Uiso 1 calc . .
H59C H 0.3897 0.7489 0.0434 0.21 Uiso 1 calc . .
C60 C 0.4134(2) 0.7716(12) 0.1361(6) 0.093(5) Uani 1 d . .
H60A H 0.4146 0.829 0.1408 0.14 Uiso 1 calc . .
H60B H 0.4237 0.7549 0.1198 0.14 Uiso 1 calc . .
H60C H 0.4182 0.7448 0.1656 0.14 Uiso 1 calc . .
C61 C 0.3954(3) 1.0638(11) 0.1883(6) 0.076(4) Uani 1 d . .
C62 C 0.4091(3) 1.1164(10) 0.1664(6) 0.094(5) Uani 1 d . .
C63 C 0.3965(5) 1.1188(16) 0.1154(6) 0.190(13) Uani 1 d . .
H63A H 0.3976 1.0668 0.1025 0.286 Uiso 1 calc . .
H63B H 0.4039 1.1588 0.1022 0.286 Uiso 1 calc . .
H63C H 0.3798 1.1323 0.1086 0.286 Uiso 1 calc . .
C64 C 0.4338(4) 1.0807(15) 0.1762(9) 0.162(10) Uani 1 d . .
H64A H 0.4324 1.0238 0.1695 0.243 Uiso 1 calc . .
H64B H 0.4435 1.0888 0.2083 0.243 Uiso 1 calc . .
H64C H 0.4414 1.1067 0.157 0.243 Uiso 1 calc . .
C65 C 0.4116(5) 1.1990(11) 0.1873(9) 0.174(11) Uani 1 d . .
H65A H 0.4236 1.2287 0.1797 0.261 Uiso 1 calc . .
H65B H 0.4164 1.1945 0.2204 0.261 Uiso 1 calc . .
H65C H 0.3964 1.2268 0.1752 0.261 Uiso 1 calc . .
C66 C 0.3425(3) 1.0493(10) 0.2311(7) 0.078(4) Uani 1 d . .
C67 C 0.3184(4) 1.0882(12) 0.2281(7) 0.119(6) Uani 1 d . .
C68 C 0.3209(5) 1.123(2) 0.2738(8) 0.243(17) Uani 1 d . .
H68A H 0.3057 1.1456 0.2725 0.365 Uiso 1 calc . .
H68B H 0.3329 1.1651 0.2815 0.365 Uiso 1 calc . .
H68C H 0.3257 1.0818 0.2971 0.365 Uiso 1 calc . .
C69 C 0.3132(6) 1.1554(15) 0.1923(11) 0.217(14) Uani 1 d . .
H69A H 0.3052 1.1992 0.2015 0.325 Uiso 1 calc . .
H69B H 0.3029 1.1351 0.1626 0.325 Uiso 1 calc . .
H69C H 0.328 1.1742 0.19 0.325 Uiso 1 calc . .
C70 C 0.2981(4) 1.0283(13) 0.2108(8) 0.136(8) Uani 1 d . .
H70A H 0.296 1.0012 0.2367 0.204 Uiso 1 calc . .
H70B H 0.3018 0.9893 0.1912 0.204 Uiso 1 calc . .
H70C H 0.2835 1.0561 0.1933 0.204 Uiso 1 calc . .
C71 C 0.4212(4) 1.0894(13) 0.3690(8) 0.094(5) Uani 1 d . .
C72 C 0.4320(4) 1.1691(12) 0.3926(7) 0.133(7) Uani 1 d . .
C73 C 0.4584(4) 1.1619(15) 0.4161(12) 0.234(16) Uani 1 d . .
H73A H 0.4663 1.1757 0.3947 0.351 Uiso 1 calc . .
H73B H 0.4624 1.1073 0.4266 0.351 Uiso 1 calc . .
H73C H 0.4637 1.198 0.4421 0.351 Uiso 1 calc . .
C74 C 0.4222(6) 1.1847(18) 0.4315(8) 0.209(13) Uani 1 d . .
H74A H 0.4229 1.1357 0.4486 0.314 Uiso 1 calc . .
H74B H 0.4058 1.2028 0.4184 0.314 Uiso 1 calc . .
H74C H 0.4318 1.2255 0.452 0.314 Uiso 1 calc . .
C75 C 0.4253(5) 1.2401(13) 0.3601(8) 0.155(9) Uani 1 d . .
H75A H 0.425 1.2882 0.3773 0.233 Uiso 1 calc . .
H75B H 0.4097 1.2313 0.337 0.233 Uiso 1 calc . .
H75C H 0.437 1.2461 0.3454 0.233 Uiso 1 calc . .
C76 C 0.4380(3) 0.9003(14) 0.3183(6) 0.087(4) Uani 1 d . .
C77 C 0.4547(3) 0.8462(13) 0.3022(6) 0.087(4) Uani 1 d . .
C78 C 0.4549(3) 0.8509(13) 0.2586(6) 0.088(5) Uani 1 d . .
H78 H 0.4457 0.8896 0.2379 0.106 Uiso 1 calc . .
C79 C 0.4690(3) 0.7972(15) 0.2453(7) 0.101(5) Uani 1 d . .
H79 H 0.4694 0.8019 0.2155 0.121 Uiso 1 calc . .
C81 C 0.4818(3) 0.7359(16) 0.3161(8) 0.112(6) Uani 1 d . .
H81 H 0.4912 0.697 0.3363 0.135 Uiso 1 calc . .
C82 C 0.4688(3) 0.7863(15) 0.3319(7) 0.106(6) Uani 1 d . .
H82 H 0.4691 0.7817 0.3622 0.128 Uiso 1 calc . .
C91 C 0.3095(3) 0.8457(12) 0.2958(7) 0.092(5) Uani 1 d . .
H91A H 0.3006 0.8468 0.263 0.138 Uiso 1 calc . .
H91B H 0.305 0.8913 0.3102 0.138 Uiso 1 calc . .
H91C H 0.3059 0.7967 0.3087 0.138 Uiso 1 calc . .
C92 C 0.3360(3) 0.8493(11) 0.3041(6) 0.076(4) Uani 1 d . .
H92A H 0.3394 0.8985 0.2904 0.091 Uiso 1 calc . .
H92B H 0.3448 0.8518 0.3373 0.091 Uiso 1 calc . .
C93 C 0.3448(3) 0.7787(9) 0.2845(5) 0.057(3) Uani 1 d . .
H93A H 0.3419 0.7298 0.2992 0.069 Uiso 1 calc . .
H93B H 0.3353 0.7749 0.2517 0.069 Uiso 1 calc . .
C95 C 0.3800(3) 0.7098(10) 0.2736(5) 0.068(4) Uani 1 d . .
H95A H 0.379 0.6631 0.2918 0.082 Uiso 1 calc . .
H95B H 0.3701 0.6993 0.2415 0.082 Uiso 1 calc . .
C96 C 0.4054(3) 0.7202(12) 0.2768(6) 0.085(5) Uani 1 d . .
H96A H 0.4154 0.7282 0.3091 0.102 Uiso 1 calc . .
H96B H 0.4065 0.7687 0.26 0.102 Uiso 1 calc . .
C97 C 0.4153(3) 0.6513(12) 0.2583(7) 0.098(6) Uani 1 d . .
H97A H 0.4142 0.6028 0.2746 0.147 Uiso 1 calc . .
H97B H 0.4318 0.6618 0.2624 0.147 Uiso 1 calc . .
H97C H 0.4061 0.6446 0.2259 0.147 Uiso 1 calc . .
C701 C 0.501(2) 0.016(3) 0.258(2) 0.21(2) Uiso 0.5 d A -1
H70D H 0.4965 -0.0318 0.2384 0.311 Uiso 0.5 calc A -1
H70E H 0.5164 0.0344 0.2586 0.311 Uiso 0.5 calc A -1
H70F H 0.4891 0.057 0.245 0.311 Uiso 0.5 calc A -1
C702 C 0.5021(9) -0.005(2) 0.3056(15) 0.20(3) Uiso 0.5 d A -1
C703 C 0.4865(11) 0.044(4) 0.325(2) 0.22(3) Uiso 0.5 d A -1
H70G H 0.4832 0.0956 0.3097 0.331 Uiso 0.5 calc A -1
H70H H 0.4948 0.0518 0.3576 0.331 Uiso 0.5 calc A -1
H70I H 0.4717 0.0159 0.3198 0.331 Uiso 0.5 calc A -1
Cr1 Cr 0.41508(5) 0.91951(17) 0.38859(8) 0.0812(8) Uani 0.5 d B 1
Ni1 Ni 0.41508(5) 0.91951(17) 0.38859(8) 0.0812(8) Uani 0.5 d B 2
Cr2 Cr 0.39565(5) 0.75856(17) 0.43487(8) 0.0721(8) Uani 1 d . .
Cr3 Cr 0.36525(5) 0.58617(15) 0.39144(7) 0.0603(7) Uani 1 d . .
Cr4 Cr 0.32570(4) 0.52744(14) 0.28582(7) 0.0508(7) Uani 1 d . .
Cr5 Cr 0.31448(4) 0.59619(14) 0.17635(7) 0.0491(6) Uani 1 d . .
Cr6 Cr 0.32100(4) 0.77960(15) 0.13301(7) 0.0549(7) Uani 1 d . .
Cr7 Cr 0.36024(4) 0.93347(15) 0.17499(8) 0.0603(7) Uani 1 d . .
Cr8 Cr 0.39377(5) 1.00692(15) 0.28164(8) 0.0759(8) Uani 0.5 d B 2
Ni8 Ni 0.39377(5) 1.00692(15) 0.28164(8) 0.0759(8) Uani 0.5 d B 1
F1 F 0.40306(15) 0.8058(5) 0.3850(3) 0.070(2) Uani 1 d . .
F2 F 0.37003(14) 0.7008(5) 0.3888(2) 0.064(2) Uani 1 d . .
F3 F 0.35482(14) 0.5818(5) 0.3244(2) 0.0565(19) Uani 1 d . .
F4 F 0.32061(13) 0.6126(4) 0.2413(2) 0.0518(18) Uani 1 d . .
F5 F 0.33303(13) 0.6907(5) 0.1758(2) 0.0525(18) Uani 1 d . .
F6 F 0.33840(14) 0.8519(5) 0.1825(2) 0.058(2) Uani 1 d . .
F7 F 0.38005(14) 0.9142(5) 0.2372(2) 0.063(2) Uani 1 d . .
F8 F 0.38945(15) 0.9348(5) 0.3291(3) 0.071(2) Uani 1 d . .
N80 N 0.4823(3) 0.7378(12) 0.2729(6) 0.107(5) Uani 1 d . .
N94 N 0.3701(2) 0.7823(8) 0.2904(4) 0.067(3) Uani 1 d . .
H94A H 0.3794 0.7898 0.3231 0.08 Uiso 1 calc . .
H94B H 0.3727 0.8296 0.2741 0.08 Uiso 1 calc . .
N101 N 0.5447(5) 0.600(2) 0.3280(7) 0.220(12) Uani 1 d . .
Ni1A Ni 0.5 0.6535(3) 0.25 0.1363(17) Uani 1 d . .
O1 O 0.4406(2) 0.8961(8) 0.4486(4) 0.092(3) Uani 1 d . .
O2 O 0.4217(2) 0.8127(8) 0.4828(3) 0.096(4) Uani 1 d . .
O3 O 0.3928(2) 0.9548(7) 0.4202(4) 0.084(3) Uani 1 d . .
O4 O 0.3729(2) 0.8469(7) 0.4325(3) 0.075(3) Uani 1 d . .
O5 O 0.3871(2) 0.7095(8) 0.4842(3) 0.087(3) Uani 1 d . .
O6 O 0.3749(2) 0.5858(7) 0.4585(3) 0.080(3) Uani 1 d . .
O7 O 0.41816(18) 0.6700(8) 0.4368(4) 0.081(3) Uani 1 d . .
O8 O 0.3983(2) 0.5657(7) 0.3944(4) 0.080(3) Uani 1 d . .
O9 O 0.3615(2) 0.4700(6) 0.3954(3) 0.074(3) Uani 1 d . .
O10 O 0.33032(18) 0.4392(6) 0.3298(3) 0.066(3) Uani 1 d . .
O11 O 0.33216(19) 0.6048(6) 0.3889(3) 0.064(2) Uani 1 d . .
O12 O 0.30684(17) 0.5869(6) 0.3160(3) 0.061(2) Uani 1 d . .
O13 O 0.29572(17) 0.4745(5) 0.2461(3) 0.058(2) Uani 1 d . .
O14 O 0.29489(16) 0.5009(5) 0.1747(3) 0.055(2) Uani 1 d . .
O15 O 0.34456(17) 0.4667(6) 0.2566(3) 0.057(2) Uani 1 d . .
O16 O 0.34354(17) 0.5307(6) 0.1913(3) 0.062(2) Uani 1 d . .
O17 O 0.30804(16) 0.5807(6) 0.1098(3) 0.055(2) Uani 1 d . .
O18 O 0.30312(17) 0.7073(7) 0.0826(3) 0.063(2) Uani 1 d . .
O19 O 0.28447(16) 0.6592(6) 0.1618(3) 0.054(2) Uani 1 d . .
O20 O 0.29256(17) 0.7880(6) 0.1520(3) 0.062(2) Uani 1 d . .
O21 O 0.30812(18) 0.8701(7) 0.0906(3) 0.069(3) Uani 1 d . .
O22 O 0.33907(19) 0.9555(6) 0.1103(3) 0.068(3) Uani 1 d . .
O23 O 0.34844(18) 0.7664(6) 0.1125(3) 0.064(3) Uani 1 d . .
O24 O 0.37779(18) 0.8496(7) 0.1549(4) 0.074(3) Uani 1 d . .
O25 O 0.3830(2) 1.0106(7) 0.1660(4) 0.080(3) Uani 1 d . .
O26 O 0.3998(2) 1.0750(7) 0.2319(4) 0.091(3) Uani 1 d . .
O27 O 0.34193(19) 1.0140(6) 0.1940(4) 0.074(3) Uani 1 d . .
O28 O 0.3602(2) 1.0475(7) 0.2675(4) 0.089(3) Uani 1 d . .
O29 O 0.4077(2) 1.0960(8) 0.3263(5) 0.109(4) Uani 1 d . .
O30 O 0.4275(2) 1.0296(8) 0.3949(4) 0.088(3) Uani 1 d . .
O31 O 0.4266(2) 0.9540(9) 0.2915(4) 0.093(3) Uani 1 d . .
O32 O 0.4371(2) 0.8811(8) 0.3577(4) 0.091(3) Uani 1 d . .
O51 O 0.4818(4) 0.5691(13) 0.2714(9) 0.210(9) Uani 1 d . .
O101 O 0.5268(3) 0.6498(14) 0.3128(6) 0.185(8) Uani 1 d . .
O102 O 0.5568(5) 0.597(2) 0.3726(9) 0.304(16) Uani 1 d . .
O103 O 0.5525(5) 0.561(2) 0.2997(11) 0.283(14) Uani 1 d . .
O701 O 0.5150(9) -0.059(3) 0.3281(18) 0.26(2) Uiso 0.5 d A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.25(2) . ?
C1 O2 1.25(2) . ?
C1 C2 1.58(3) . ?
C2 C3 1.480(15) . ?
C2 C5 1.487(15) . ?
C2 C4 1.510(16) . ?
C6 O4 1.24(2) . ?
C6 O3 1.27(2) . ?
C6 C7 1.53(2) . ?
C7 C8 1.490(15) . ?
C7 C10 1.498(14) . ?
C7 C9 1.516(14) . ?
C11 O5 1.24(2) . ?
C11 O6 1.273(19) . ?
C11 C12 1.54(2) . ?
C12 C13 1.478(15) . ?
C12 C15 1.493(15) . ?
C12 C14 1.516(15) . ?
C16 O7 1.26(2) . ?
C16 O8 1.27(2) . ?
C16 C17 1.49(2) . ?
C17 C18 1.492(15) . ?
C17 C19 1.505(15) . ?
C17 C20 1.507(14) . ?
C21 O10 1.269(18) . ?
C21 O9 1.281(18) . ?
C21 C22 1.53(2) . ?
C22 C23 1.489(14) . ?
C22 C24 1.499(14) . ?
C22 C25 1.512(14) . ?
C26 O11 1.270(17) . ?
C26 O12 1.291(16) . ?
C26 C27 1.50(2) . ?
C27 C28 1.493(13) . ?
C27 C30 1.503(13) . ?
C27 C29 1.517(13) . ?
C31 O14 1.239(17) . ?
C31 O13 1.262(16) . ?
C31 C32 1.51(2) . ?
C32 C33 1.485(14) . ?
C32 C35 1.496(14) . ?
C32 C34 1.524(14) . ?
C36 O15 1.271(16) . ?
C36 O16 1.282(17) . ?
C36 C37 1.50(2) . ?
C37 C38 1.493(14) . ?
C37 C39 1.512(15) . ?
C37 C40 1.517(14) . ?
C41 O18 1.241(18) . ?
C41 O17 1.266(17) . ?
C41 C42 1.52(2) . ?
C42 C43 1.487(14) . ?
C42 C45 1.506(14) . ?
C42 C44 1.530(14) . ?
C46 O20 1.237(16) . ?
C46 O19 1.257(16) . ?
C46 C47 1.550(19) . ?
C47 C48 1.497(13) . ?
C47 C50 1.518(13) . ?
C47 C49 1.529(12) . ?
C51 O22 1.251(18) . ?
C51 O21 1.259(18) . ?
C51 C52 1.53(2) . ?
C52 C53 1.498(14) . ?
C52 C55 1.498(13) . ?
C52 C54 1.519(14) . ?
C56 O24 1.268(18) . ?
C56 O23 1.289(17) . ?
C56 C57 1.50(2) . ?
C57 C58 1.496(14) . ?
C57 C59 1.507(14) . ?
C57 C60 1.509(13) . ?
C61 O25 1.195(19) . ?
C61 O26 1.29(2) . ?
C61 C62 1.50(2) . ?
C62 C63 1.482(14) . ?
C62 C65 1.495(14) . ?
C62 C64 1.511(14) . ?
C66 O28 1.23(2) . ?
C66 O27 1.27(2) . ?
C66 C67 1.54(3) . ?
C67 C68 1.483(15) . ?
C67 C70 1.504(15) . ?
C67 C69 1.519(15) . ?
C71 O30 1.24(2) . ?
C71 O29 1.28(2) . ?
C71 C72 1.53(3) . ?
C72 C73 1.481(15) . ?
C72 C75 1.501(15) . ?
C72 C74 1.528(15) . ?
C76 O31 1.24(2) . ?
C76 O32 1.27(2) . ?
C76 C77 1.54(3) . ?
C77 C78 1.35(2) . ?
C77 C82 1.41(3) . ?
C78 C79 1.38(3) . ?
C79 N80 1.35(3) . ?
C81 C82 1.34(3) . ?
C81 N80 1.34(2) . ?
C91 C92 1.50(2) . ?
C92 C93 1.49(2) . ?
C93 N94 1.452(18) . ?
C95 C96 1.48(2) . ?
C95 N94 1.504(19) . ?
C96 C97 1.48(2) . ?
C701 C702 1.493(13) . ?
C702 O701 1.223(18) . ?
C702 C703 1.498(14) . ?
Cr1 F8 1.941(8) . ?
Cr1 O30 1.948(13) . ?
Cr1 O1 1.971(11) . ?
Cr1 O32 1.974(12) . ?
Cr1 O3 1.987(12) . ?
Cr1 F1 2.001(9) . ?
Cr2 F1 1.909(8) . ?
Cr2 F2 1.926(8) . ?
Cr2 O2 1.938(12) . ?
Cr2 O5 1.945(11) . ?
Cr2 O7 1.969(13) . ?
Cr2 O4 1.973(11) . ?
Cr3 F2 1.923(9) . ?
Cr3 F3 1.938(7) . ?
Cr3 O6 1.940(10) . ?
Cr3 O9 1.944(11) . ?
Cr3 O11 1.962(10) . ?
Cr3 O8 1.961(11) . ?
Cr4 F4 1.914(7) . ?
Cr4 F3 1.936(8) . ?
Cr4 O10 1.944(9) . ?
Cr4 O15 1.946(9) . ?
Cr4 O12 1.955(9) . ?
Cr4 O13 1.972(9) . ?
Cr5 F5 1.916(7) . ?
Cr5 F4 1.923(6) . ?
Cr5 O16 1.948(10) . ?
Cr5 O14 1.949(9) . ?
Cr5 O17 1.966(8) . ?
Cr5 O19 1.973(9) . ?
Cr6 F6 1.926(7) . ?
Cr6 F5 1.934(8) . ?
Cr6 O18 1.949(10) . ?
Cr6 O21 1.955(10) . ?
Cr6 O23 1.956(9) . ?
Cr6 O20 1.977(9) . ?
Cr7 F7 1.887(7) . ?
Cr7 O27 1.937(11) . ?
Cr7 F6 1.941(7) . ?
Cr7 O25 1.945(10) . ?
Cr7 O24 1.962(11) . ?
Cr7 O22 1.977(9) . ?
Cr8 F8 1.972(8) . ?
Cr8 O29 1.985(13) . ?
Cr8 O28 2.000(13) . ?
Cr8 F7 2.025(8) . ?
Cr8 O26 2.034(12) . ?
Cr8 O31 2.055(13) . ?
N80 Ni1A 2.02(2) . ?
N101 O103 1.291(18) . ?
N101 O101 1.295(18) . ?
N101 O102 1.306(18) . ?
Ni1A O51 2.02(2) 2_655 ?
Ni1A O51 2.02(2) . ?
Ni1A N80 2.02(2) 2_655 ?
Ni1A O101 2.025(18) . ?
Ni1A O101 2.025(18) 2_655 ?

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
O1 C1 O2 129.2(18) . . ?
O1 C1 C2 113.7(19) . . ?
O2 C1 C2 116.7(18) . . ?
C3 C2 C5 111.5(18) . . ?
C3 C2 C4 107.4(18) . . ?
C5 C2 C4 108.6(18) . . ?
C3 C2 C1 116.4(19) . . ?
C5 C2 C1 107(2) . . ?
C4 C2 C1 105(2) . . ?
O4 C6 O3 126.7(17) . . ?
O4 C6 C7 115.8(16) . . ?
O3 C6 C7 117.5(17) . . ?
C8 C7 C10 110.3(17) . . ?
C8 C7 C9 107.6(17) . . ?
C10 C7 C9 109.2(14) . . ?
C8 C7 C6 109.6(17) . . ?
C10 C7 C6 114.5(15) . . ?
C9 C7 C6 105.1(16) . . ?
O5 C11 O6 123.9(15) . . ?
O5 C11 C12 118.7(16) . . ?
O6 C11 C12 117.1(17) . . ?
C13 C12 C15 114.7(17) . . ?
C13 C12 C14 105.5(16) . . ?
C15 C12 C14 107.7(17) . . ?
C13 C12 C11 106.0(17) . . ?
C15 C12 C11 112.8(16) . . ?
C14 C12 C11 109.9(17) . . ?
O7 C16 O8 123.9(16) . . ?
O7 C16 C17 117.6(17) . . ?
O8 C16 C17 118.5(18) . . ?
C16 C17 C18 110.8(17) . . ?
C16 C17 C19 110.4(17) . . ?
C18 C17 C19 107.9(16) . . ?
C16 C17 C20 108.6(16) . . ?
C18 C17 C20 110.7(17) . . ?
C19 C17 C20 108.5(16) . . ?
O10 C21 O9 125.0(14) . . ?
O10 C21 C22 117.7(15) . . ?
O9 C21 C22 117.1(14) . . ?
C23 C22 C24 112.4(14) . . ?
C23 C22 C25 108.6(15) . . ?
C24 C22 C25 107.1(15) . . ?
C23 C22 C21 111.8(15) . . ?
C24 C22 C21 111.6(14) . . ?
C25 C22 C21 104.9(13) . . ?
O11 C26 O12 121.8(13) . . ?
O11 C26 C27 119.2(12) . . ?
O12 C26 C27 119.0(13) . . ?
C28 C27 C26 111.9(11) . . ?
C28 C27 C30 110.5(13) . . ?
C26 C27 C30 108.8(13) . . ?
C28 C27 C29 109.0(13) . . ?
C26 C27 C29 106.6(12) . . ?
C30 C27 C29 110.0(13) . . ?
O14 C31 O13 125.8(14) . . ?
O14 C31 C32 118.0(12) . . ?
O13 C31 C32 116.2(13) . . ?
C33 C32 C35 113.6(16) . . ?
C33 C32 C31 108.6(14) . . ?
C35 C32 C31 115.2(14) . . ?
C33 C32 C34 105.3(15) . . ?
C35 C32 C34 105.0(14) . . ?
C31 C32 C34 108.5(14) . . ?
O15 C36 O16 124.0(13) . . ?
O15 C36 C37 118.1(14) . . ?
O16 C36 C37 117.8(12) . . ?
C38 C37 C36 111.0(14) . . ?
C38 C37 C39 107.1(16) . . ?
C36 C37 C39 106.9(14) . . ?
C38 C37 C40 109.3(14) . . ?
C36 C37 C40 114.0(13) . . ?
C39 C37 C40 108.3(15) . . ?
O18 C41 O17 126.3(13) . . ?
O18 C41 C42 116.5(14) . . ?
O17 C41 C42 117.1(15) . . ?
C43 C42 C45 112.7(14) . . ?
C43 C42 C41 112.0(13) . . ?
C45 C42 C41 108.5(13) . . ?
C43 C42 C44 109.5(13) . . ?
C45 C42 C44 106.4(13) . . ?
C41 C42 C44 107.5(13) . . ?
O20 C46 O19 126.4(14) . . ?
O20 C46 C47 117.9(13) . . ?
O19 C46 C47 115.5(11) . . ?
C48 C47 C50 110.9(11) . . ?
C48 C47 C49 108.8(11) . . ?
C50 C47 C49 108.8(11) . . ?
C48 C47 C46 112.5(11) . . ?
C50 C47 C46 107.3(10) . . ?
C49 C47 C46 108.4(10) . . ?
O22 C51 O21 124.8(14) . . ?
O22 C51 C52 119.0(14) . . ?
O21 C51 C52 116.1(14) . . ?
C53 C52 C55 111.3(14) . . ?
C53 C52 C54 109.1(14) . . ?
C55 C52 C54 110.1(13) . . ?
C53 C52 C51 107.2(13) . . ?
C55 C52 C51 110.5(13) . . ?
C54 C52 C51 108.6(13) . . ?
O24 C56 O23 122.4(14) . . ?
O24 C56 C57 119.7(13) . . ?
O23 C56 C57 117.8(14) . . ?
C58 C57 C56 110.2(14) . . ?
C58 C57 C59 107.9(14) . . ?
C56 C57 C59 105.9(13) . . ?
C58 C57 C60 111.9(14) . . ?
C56 C57 C60 110.8(13) . . ?
C59 C57 C60 110.0(13) . . ?
O25 C61 O26 124.0(15) . . ?
O25 C61 C62 119.5(16) . . ?
O26 C61 C62 116.2(16) . . ?
C63 C62 C65 111.6(16) . . ?
C63 C62 C61 109.9(15) . . ?
C65 C62 C61 108.9(16) . . ?
C63 C62 C64 108.1(16) . . ?
C65 C62 C64 109.3(16) . . ?
C61 C62 C64 109.0(15) . . ?
O28 C66 O27 123.6(17) . . ?
O28 C66 C67 122.2(17) . . ?
O27 C66 C67 114.0(16) . . ?
C68 C67 C70 113.2(17) . . ?
C68 C67 C69 109.3(17) . . ?
C70 C67 C69 107.0(16) . . ?
C68 C67 C66 109.2(18) . . ?
C70 C67 C66 110.9(15) . . ?
C69 C67 C66 107.1(18) . . ?
O30 C71 O29 131.5(18) . . ?
O30 C71 C72 113.7(18) . . ?
O29 C71 C72 115(2) . . ?
C73 C72 C75 111.8(17) . . ?
C73 C72 C74 105.0(17) . . ?
C75 C72 C74 107.9(16) . . ?
C73 C72 C71 110.7(18) . . ?
C75 C72 C71 113.0(18) . . ?
C74 C72 C71 108.0(19) . . ?
O31 C76 O32 127.8(19) . . ?
O31 C76 C77 117.8(16) . . ?
O32 C76 C77 114.3(19) . . ?
C78 C77 C82 118(2) . . ?
C78 C77 C76 121.4(18) . . ?
C82 C77 C76 120.2(17) . . ?
C77 C78 C79 119(2) . . ?
N80 C79 C78 124.1(19) . . ?
C82 C81 N80 124(2) . . ?
C81 C82 C77 119(2) . . ?
C93 C92 C91 113.2(14) . . ?
N94 C93 C92 114.4(12) . . ?
C96 C95 N94 113.3(13) . . ?
C95 C96 C97 114.5(15) . . ?
O701 C702 C701 121.8(13) . . ?
O701 C702 C703 121.3(13) . . ?
C701 C702 C703 116.9(17) . . ?
F8 Cr1 O30 96.6(4) . . ?
F8 Cr1 O1 176.1(5) . . ?
O30 Cr1 O1 87.3(5) . . ?
F8 Cr1 O32 90.9(4) . . ?
O30 Cr1 O32 93.3(5) . . ?
O1 Cr1 O32 88.3(5) . . ?
F8 Cr1 O3 89.5(4) . . ?
O30 Cr1 O3 88.3(5) . . ?
O1 Cr1 O3 91.2(5) . . ?
O32 Cr1 O3 178.3(5) . . ?
F8 Cr1 F1 85.8(4) . . ?
O30 Cr1 F1 177.6(5) . . ?
O1 Cr1 F1 90.4(5) . . ?
O32 Cr1 F1 87.4(5) . . ?
O3 Cr1 F1 91.0(4) . . ?
F1 Cr2 F2 87.5(3) . . ?
F1 Cr2 O2 94.4(4) . . ?
F2 Cr2 O2 177.6(5) . . ?
F1 Cr2 O5 178.1(5) . . ?
F2 Cr2 O5 90.7(4) . . ?
O2 Cr2 O5 87.5(5) . . ?
F1 Cr2 O7 88.9(4) . . ?
F2 Cr2 O7 90.2(4) . . ?
O2 Cr2 O7 88.4(5) . . ?
O5 Cr2 O7 91.6(5) . . ?
F1 Cr2 O4 91.0(4) . . ?
F2 Cr2 O4 89.4(4) . . ?
O2 Cr2 O4 92.1(5) . . ?
O5 Cr2 O4 88.4(5) . . ?
O7 Cr2 O4 179.6(6) . . ?
F2 Cr3 F3 89.3(3) . . ?
F2 Cr3 O6 93.2(4) . . ?
F3 Cr3 O6 177.3(4) . . ?
F2 Cr3 O9 178.2(5) . . ?
F3 Cr3 O9 91.7(4) . . ?
O6 Cr3 O9 85.8(4) . . ?
F2 Cr3 O11 90.2(4) . . ?
F3 Cr3 O11 91.5(4) . . ?
O6 Cr3 O11 87.5(4) . . ?
O9 Cr3 O11 91.2(5) . . ?
F2 Cr3 O8 90.7(4) . . ?
F3 Cr3 O8 88.9(4) . . ?
O6 Cr3 O8 92.1(5) . . ?
O9 Cr3 O8 87.9(5) . . ?
O11 Cr3 O8 179.0(5) . . ?
F4 Cr4 F3 88.8(3) . . ?
F4 Cr4 O10 178.5(4) . . ?
F3 Cr4 O10 92.7(4) . . ?
F4 Cr4 O15 91.1(3) . . ?
F3 Cr4 O15 89.4(4) . . ?
O10 Cr4 O15 88.4(4) . . ?
F4 Cr4 O12 89.9(4) . . ?
F3 Cr4 O12 90.7(4) . . ?
O10 Cr4 O12 90.5(4) . . ?
O15 Cr4 O12 179.0(4) . . ?
F4 Cr4 O13 90.2(3) . . ?
F3 Cr4 O13 178.7(4) . . ?
O10 Cr4 O13 88.4(4) . . ?
O15 Cr4 O13 91.3(4) . . ?
O12 Cr4 O13 88.6(4) . . ?
F5 Cr5 F4 89.9(3) . . ?
F5 Cr5 O16 89.6(4) . . ?
F4 Cr5 O16 90.5(3) . . ?
F5 Cr5 O14 178.0(4) . . ?
F4 Cr5 O14 91.8(3) . . ?
O16 Cr5 O14 91.5(4) . . ?
F5 Cr5 O17 89.8(3) . . ?
F4 Cr5 O17 179.3(4) . . ?
O16 Cr5 O17 90.1(4) . . ?
O14 Cr5 O17 88.5(4) . . ?
F5 Cr5 O19 92.4(4) . . ?
F4 Cr5 O19 89.2(3) . . ?
O16 Cr5 O19 178.0(4) . . ?
O14 Cr5 O19 86.5(4) . . ?
O17 Cr5 O19 90.3(4) . . ?
F6 Cr6 F5 88.1(3) . . ?
F6 Cr6 O18 179.4(5) . . ?
F5 Cr6 O18 92.4(4) . . ?
F6 Cr6 O21 91.5(4) . . ?
F5 Cr6 O21 178.3(4) . . ?
O18 Cr6 O21 87.9(4) . . ?
F6 Cr6 O23 92.9(4) . . ?
F5 Cr6 O23 89.2(4) . . ?
O18 Cr6 O23 87.4(4) . . ?
O21 Cr6 O23 92.4(4) . . ?
F6 Cr6 O20 89.8(4) . . ?
F5 Cr6 O20 89.9(4) . . ?
O18 Cr6 O20 89.9(4) . . ?
O21 Cr6 O20 88.4(4) . . ?
O23 Cr6 O20 177.1(4) . . ?
F7 Cr7 O27 91.3(4) . . ?
F7 Cr7 F6 87.9(3) . . ?
O27 Cr7 F6 88.4(4) . . ?
F7 Cr7 O25 92.4(4) . . ?
O27 Cr7 O25 94.7(5) . . ?
F6 Cr7 O25 176.8(5) . . ?
F7 Cr7 O24 89.6(4) . . ?
O27 Cr7 O24 178.1(5) . . ?
F6 Cr7 O24 89.9(4) . . ?
O25 Cr7 O24 87.0(5) . . ?
F7 Cr7 O22 178.7(5) . . ?
O27 Cr7 O22 87.4(5) . . ?
F6 Cr7 O22 92.1(4) . . ?
O25 Cr7 O22 87.8(4) . . ?
O24 Cr7 O22 91.7(5) . . ?
F8 Cr8 O29 93.8(5) . . ?
F8 Cr8 O28 89.0(4) . . ?
O29 Cr8 O28 92.2(5) . . ?
F8 Cr8 F7 85.2(3) . . ?
O29 Cr8 F7 178.7(5) . . ?
O28 Cr8 F7 88.6(4) . . ?
F8 Cr8 O26 175.9(5) . . ?
O29 Cr8 O26 88.3(5) . . ?
O28 Cr8 O26 94.5(5) . . ?
F7 Cr8 O26 92.6(4) . . ?
F8 Cr8 O31 89.8(4) . . ?
O29 Cr8 O31 94.3(6) . . ?
O28 Cr8 O31 173.5(5) . . ?
F7 Cr8 O31 84.9(4) . . ?
O26 Cr8 O31 86.5(5) . . ?
Cr2 F1 Cr1 121.3(4) . . ?
Cr3 F2 Cr2 123.2(4) . . ?
Cr4 F3 Cr3 123.4(4) . . ?
Cr4 F4 Cr5 124.5(4) . . ?
Cr5 F5 Cr6 123.5(4) . . ?
Cr6 F6 Cr7 122.0(3) . . ?
Cr7 F7 Cr8 121.1(4) . . ?
C81 N80 C79 115(2) . . ?
C81 N80 Ni1A 121.7(16) . . ?
C79 N80 Ni1A 122.8(14) . . ?
C93 N94 C95 116.0(11) . . ?
O103 N101 O101 121.0(14) . . ?
O103 N101 O102 119.8(14) . . ?
O101 N101 O102 118.7(14) . . ?
O51 Ni1A O51 92.3(14) 2_655 . ?
O51 Ni1A N80 87.6(8) 2_655 2_655 ?
O51 Ni1A N80 178.7(9) . 2_655 ?
O51 Ni1A N80 178.7(9) 2_655 . ?
O51 Ni1A N80 87.6(8) . . ?
N80 Ni1A N80 92.6(10) 2_655 . ?
O51 Ni1A O101 87.8(10) 2_655 . ?
O51 Ni1A O101 89.9(9) . . ?
N80 Ni1A O101 91.4(8) 2_655 . ?
N80 Ni1A O101 91.0(8) . . ?
O51 Ni1A O101 89.9(9) 2_655 2_655 ?
O51 Ni1A O101 87.8(10) . 2_655 ?
N80 Ni1A O101 91.0(8) 2_655 2_655 ?
N80 Ni1A O101 91.4(8) . 2_655 ?
O101 Ni1A O101 176.6(14) . 2_655 ?
C1 O1 Cr1 127.6(12) . . ?
C1 O2 Cr2 132.2(12) . . ?
C6 O3 Cr1 134.0(11) . . ?
C6 O4 Cr2 128.3(12) . . ?
C11 O5 Cr2 132.3(11) . . ?
C11 O6 Cr3 135.0(11) . . ?
C16 O7 Cr2 137.7(11) . . ?
C16 O8 Cr3 129.3(12) . . ?
C21 O9 Cr3 131.2(10) . . ?
C21 O10 Cr4 135.7(10) . . ?
C26 O11 Cr3 138.2(9) . . ?
C26 O12 Cr4 132.5(9) . . ?
C31 O13 Cr4 129.7(9) . . ?
C31 O14 Cr5 135.0(9) . . ?
C36 O15 Cr4 137.4(10) . . ?
C36 O16 Cr5 128.8(8) . . ?
C41 O17 Cr5 129.0(9) . . ?
C41 O18 Cr6 133.7(10) . . ?
C46 O19 Cr5 134.2(9) . . ?
C46 O20 Cr6 128.8(10) . . ?
C51 O21 Cr6 129.9(10) . . ?
C51 O22 Cr7 134.1(9) . . ?
C56 O23 Cr6 135.4(9) . . ?
C56 O24 Cr7 131.6(10) . . ?
C61 O25 Cr7 136.1(11) . . ?
C61 O26 Cr8 133.0(11) . . ?
C66 O27 Cr7 138.3(12) . . ?
C66 O28 Cr8 131.5(12) . . ?
C71 O29 Cr8 127.2(13) . . ?
C71 O30 Cr1 131.6(12) . . ?
C76 O31 Cr8 132.3(12) . . ?
C76 O32 Cr1 129.7(13) . . ?
N101 O101 Ni1A 129.1(16) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1424321'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[nPr2NH2][Cr7NiF8(O2C5H9)15(O2CC5H4N)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H155 Cr7 F8 N2 Ni O32'
_chemical_formula_weight         2315.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.141(3)
_cell_length_b                   17.059(2)
_cell_length_c                   30.727(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.127(2)
_cell_angle_gamma                90.00
_cell_volume                     12659(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8276
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.62

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4860
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6933
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            61732
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         21.49
_reflns_number_total             14465
_reflns_number_gt                9093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 It was not possible to find a unique Ni site, some the one Ni was disorder
 equally over the 8 metal sites, constrained to have the same coordinates
 and displacement parameters as the Cr. The metals, flourides and those
 atoms on fully occupied sites were refined anisotopically. Hydrogens were
 added into calculated position. All of the pivates were model with geometrical 
 and displacement parameter restrains, due to there degree of disorder. 
 Several of the isotropic displacement
 parameters have maxi:min ratios in excess of 10:1 is reflected in the large
 degree of disorder in the system, splitting these sites was considered
 but since no new chemical information would result it was decided to
 leave them as they were. 
 Limited data range prevented excessive anaylsis of structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1595P)²+40.9014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14465
_refine_ls_number_parameters     1259
_refine_ls_number_restraints     1311
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3017
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.26351(8) 1.17414(9) 0.03987(6) 0.0694(5) Uani 0.88 1 d P . .
Cr2 Cr 0.18366(7) 1.24303(10) 0.10356(6) 0.0678(5) Uani 0.88 1 d P . .
Cr3 Cr 0.12822(9) 1.16174(10) 0.18104(7) 0.0849(6) Uani 0.88 1 d P . .
Cr4 Cr 0.14612(8) 0.99454(12) 0.24508(6) 0.0809(6) Uani 0.88 1 d P . .
Cr5 Cr 0.22692(7) 0.83164(9) 0.25191(5) 0.0569(5) Uani 0.88 1 d P . .
Cr6 Cr 0.32277(7) 0.77838(9) 0.19861(5) 0.0612(5) Uani 0.88 1 d P . .
Cr7 Cr 0.35324(7) 0.83902(9) 0.10281(5) 0.0589(5) Uani 0.88 1 d P . .
Cr8 Cr 0.33676(7) 1.00699(9) 0.04128(5) 0.0617(5) Uani 0.88 1 d P . .
Ni1 Ni 0.26351(8) 1.17414(9) 0.03987(6) 0.0694(5) Uani 0.13 1 d P . .
Ni2 Ni 0.18366(7) 1.24303(10) 0.10356(6) 0.0678(5) Uani 0.13 1 d P . .
Ni3 Ni 0.12822(9) 1.16174(10) 0.18104(7) 0.0849(6) Uani 0.13 1 d P . .
Ni4 Ni 0.14612(8) 0.99454(12) 0.24508(6) 0.0809(6) Uani 0.13 1 d P . .
Ni5 Ni 0.22692(7) 0.83164(9) 0.25191(5) 0.0569(5) Uani 0.13 1 d P . .
Ni6 Ni 0.32277(7) 0.77838(9) 0.19861(5) 0.0612(5) Uani 0.13 1 d P . .
Ni7 Ni 0.35324(7) 0.83902(9) 0.10281(5) 0.0589(5) Uani 0.13 1 d P . .
Ni8 Ni 0.33676(7) 1.00699(9) 0.04128(5) 0.0617(5) Uani 0.13 1 d P . .
F1 F 0.2113(2) 1.1590(3) 0.07444(17) 0.0580(14) Uani 1 1 d . . .
F2 F 0.1883(2) 1.1746(3) 0.15402(17) 0.0593(14) Uani 1 1 d . . .
F3 F 0.1465(2) 1.0520(3) 0.18885(18) 0.0663(15) Uani 1 1 d . . .
F4 F 0.2138(2) 0.9455(3) 0.24000(17) 0.0635(15) Uani 1 1 d . . .
F5 F 0.2548(2) 0.8297(3) 0.19706(16) 0.0599(14) Uani 1 1 d . . .
F6 F 0.3352(2) 0.8608(3) 0.15819(16) 0.0540(13) Uani 1 1 d . . .
F7 F 0.3109(2) 0.9296(3) 0.07615(16) 0.0553(13) Uani 1 1 d . . .
F8 F 0.3050(2) 1.0864(3) 0.07070(16) 0.0576(14) Uani 1 1 d . . .
O1 O 0.2202(4) 1.2612(5) 0.0068(3) 0.100(3) Uani 1 1 d . . .
O2 O 0.1781(4) 1.3150(5) 0.0530(3) 0.096(3) Uani 1 1 d . . .
O3 O 0.3085(3) 1.2452(4) 0.0856(3) 0.090(3) Uani 1 1 d . . .
O4 O 0.2578(3) 1.2804(4) 0.1319(3) 0.076(2) Uani 1 1 d . . .
O5 O 0.1088(3) 1.2121(6) 0.0734(3) 0.089(2) Uani 1 1 d . . .
O6 O 0.0777(3) 1.1382(5) 0.1206(4) 0.097(3) Uani 1 1 d . . .
O7 O 0.1555(4) 1.3284(4) 0.1329(3) 0.090(3) Uani 1 1 d . . .
O8 O 0.1072(5) 1.2717(5) 0.1723(4) 0.125(4) Uani 1 1 d . . .
O9 O 0.0651(5) 1.1500(6) 0.2037(4) 0.138(5) Uani 1 1 d . . .
O10 O 0.0770(4) 1.0458(7) 0.2473(3) 0.122(4) Uani 1 1 d . . .
O11 O 0.1773(5) 1.1880(6) 0.2390(3) 0.126(4) Uani 1 1 d . . .
O12 O 0.1909(5) 1.0755(7) 0.2811(3) 0.116(3) Uani 1 1 d . . .
O13 O 0.0996(3) 0.9128(7) 0.2060(4) 0.104(3) Uani 1 1 d . . .
O14 O 0.1524(4) 0.8074(6) 0.2107(3) 0.091(3) Uani 1 1 d . . .
O15 O 0.1473(4) 0.9406(7) 0.3008(3) 0.126(4) Uani 1 1 d . . .
O16 O 0.1993(4) 0.8348(5) 0.3057(3) 0.083(2) Uani 1 1 d . . .
O17 O 0.2379(4) 0.7184(5) 0.2612(3) 0.092(3) Uani 1 1 d . . .
O18 O 0.3131(3) 0.6931(4) 0.2374(2) 0.075(2) Uani 1 1 d . . .
O19 O 0.3028(4) 0.8556(5) 0.2912(2) 0.074(2) Uani 1 1 d . . .
O20 O 0.3628(3) 0.8394(4) 0.2506(2) 0.0680(19) Uani 1 1 d . . .
O21 O 0.2829(3) 0.7146(4) 0.1461(2) 0.069(2) Uani 1 1 d . . .
O22 O 0.2868(3) 0.7741(4) 0.0825(2) 0.0686(19) Uani 1 1 d . . .
O23 O 0.3937(3) 0.7290(4) 0.1990(2) 0.071(2) Uani 1 1 d . . .
O24 O 0.3979(3) 0.7485(4) 0.1273(2) 0.073(2) Uani 1 1 d . . .
O25 O 0.3692(3) 0.8137(4) 0.0460(2) 0.069(2) Uani 1 1 d . . .
O26 O 0.3671(3) 0.9267(5) 0.0095(2) 0.076(2) Uani 1 1 d . . .
O27 O 0.4203(3) 0.9021(4) 0.1242(2) 0.0620(18) Uani 1 1 d . . .
O28 O 0.4057(3) 1.0179(4) 0.0893(3) 0.0700(19) Uani 1 1 d . . .
O29 O 0.2678(3) 0.9970(4) -0.0071(2) 0.070(2) Uani 1 1 d . . .
O30 O 0.2203(3) 1.1058(5) -0.0076(2) 0.078(2) Uani 1 1 d . . .
O31 O 0.3650(3) 1.0846(5) 0.0066(3) 0.083(2) Uani 1 1 d . . .
O32 O 0.3155(4) 1.1927(5) 0.0044(3) 0.103(3) Uani 1 1 d . . .
C1 C 0.1904(5) 1.3130(6) 0.0170(4) 0.074(3) Uani 1 1 d D . .
C2 C 0.1718(5) 1.3770(7) -0.0172(4) 0.094(4) Uani 1 1 d D . .
C3 C 0.1327(7) 1.4314(9) -0.0036(6) 0.178(10) Uani 1 1 d D . .
H3A H 0.0956 1.4080 -0.0113 0.267 Uiso 1 1 calc R . .
H3B H 0.1312 1.4813 -0.0196 0.267 Uiso 1 1 calc R . .
H3C H 0.1455 1.4406 0.0292 0.267 Uiso 1 1 calc R . .
C4 C 0.1454(8) 1.3420(9) -0.0628(4) 0.186(11) Uani 1 1 d D . .
H4A H 0.1667 1.2961 -0.0673 0.279 Uiso 1 1 calc R . .
H4B H 0.1449 1.3810 -0.0864 0.279 Uiso 1 1 calc R . .
H4C H 0.1074 1.3262 -0.0646 0.279 Uiso 1 1 calc R . .
C5 C 0.2231(6) 1.4232(10) -0.0199(6) 0.188(10) Uani 1 1 d D . .
H5A H 0.2330 1.4613 0.0049 0.283 Uiso 1 1 calc R . .
H5B H 0.2151 1.4508 -0.0490 0.283 Uiso 1 1 calc R . .
H5C H 0.2540 1.3869 -0.0174 0.283 Uiso 1 1 calc R . .
C6 C 0.3011(5) 1.2802(6) 0.1197(4) 0.072(3) Uani 1 1 d . . .
C7 C 0.3512(6) 1.3286(7) 0.1472(5) 0.106(5) Uani 1 1 d D . .
C8 C 0.3501(12) 1.4009(11) 0.1193(8) 0.36(3) Uani 1 1 d D . .
H8A H 0.3273 1.4410 0.1283 0.534 Uiso 1 1 calc R . .
H8B H 0.3344 1.3883 0.0872 0.534 Uiso 1 1 calc R . .
H8C H 0.3879 1.4208 0.1243 0.534 Uiso 1 1 calc R . .
C9 C 0.4035(7) 1.2835(13) 0.1520(8) 0.214(12) Uani 1 1 d D . .
H9A H 0.4337 1.3081 0.1753 0.321 Uiso 1 1 calc R . .
H9B H 0.4127 1.2834 0.1231 0.321 Uiso 1 1 calc R . .
H9C H 0.3985 1.2294 0.1609 0.321 Uiso 1 1 calc R . .
C10 C 0.3465(9) 1.3500(14) 0.1931(7) 0.225(13) Uani 1 1 d D . .
H10A H 0.3746 1.3895 0.2066 0.337 Uiso 1 1 calc R . .
H10B H 0.3524 1.3033 0.2124 0.337 Uiso 1 1 calc R . .
H10C H 0.3096 1.3714 0.1904 0.337 Uiso 1 1 calc R . .
C11 C 0.0736(5) 1.1685(8) 0.0834(6) 0.087(4) Uani 1 1 d . . .
C12 C 0.0198(6) 1.1551(9) 0.0437(6) 0.118(5) Uani 1 1 d D . .
C13 C -0.0054(11) 1.0826(16) 0.0568(10) 0.30(2) Uani 1 1 d D . .
H13A H -0.0431 1.0941 0.0580 0.452 Uiso 1 1 calc R . .
H13B H 0.0169 1.0649 0.0866 0.452 Uiso 1 1 calc R . .
H13C H -0.0064 1.0415 0.0343 0.452 Uiso 1 1 calc R . .
C14 C 0.0342(9) 1.142(2) 0.0007(6) 0.31(2) Uani 1 1 d D . .
H14A H 0.0025 1.1186 -0.0217 0.460 Uiso 1 1 calc R . .
H14B H 0.0659 1.1058 0.0061 0.460 Uiso 1 1 calc R . .
H14C H 0.0440 1.1917 -0.0108 0.460 Uiso 1 1 calc R . .
C15 C -0.0158(9) 1.2253(15) 0.0426(12) 0.47(4) Uani 1 1 d D . .
H15A H 0.0033 1.2721 0.0361 0.709 Uiso 1 1 calc R . .
H15B H -0.0232 1.2314 0.0721 0.709 Uiso 1 1 calc R . .
H15C H -0.0508 1.2186 0.0190 0.709 Uiso 1 1 calc R . .
C16 C 0.1242(5) 1.3305(7) 0.1580(4) 0.079(3) Uani 1 1 d . . .
C17 C 0.1029(5) 1.4086(7) 0.1679(4) 0.092(4) Uani 1 1 d D . .
C18 C 0.0418(6) 1.4090(10) 0.1443(7) 0.174(9) Uani 1 1 d D . .
H18A H 0.0360 1.3967 0.1121 0.262 Uiso 1 1 calc R . .
H18B H 0.0266 1.4609 0.1472 0.262 Uiso 1 1 calc R . .
H18C H 0.0232 1.3696 0.1581 0.262 Uiso 1 1 calc R . .
C19 C 0.1329(7) 1.4761(7) 0.1540(6) 0.134(6) Uani 1 1 d D . .
H19A H 0.1729 1.4689 0.1665 0.201 Uiso 1 1 calc R . .
H19B H 0.1217 1.5251 0.1656 0.201 Uiso 1 1 calc R . .
H19C H 0.1236 1.4785 0.1209 0.201 Uiso 1 1 calc R . .
C20 C 0.1107(9) 1.4155(10) 0.2188(4) 0.179(9) Uani 1 1 d D . .
H20A H 0.0936 1.3702 0.2293 0.269 Uiso 1 1 calc R . .
H20B H 0.0931 1.4637 0.2252 0.269 Uiso 1 1 calc R . .
H20C H 0.1503 1.4168 0.2346 0.269 Uiso 1 1 calc R . .
C21 C 0.0521(7) 1.1065(9) 0.2313(6) 0.119(6) Uani 1 1 d . . .
C22 C -0.0062(8) 1.1209(9) 0.2403(6) 0.154(9) Uani 1 1 d D . .
C23 C -0.0023(7) 1.0971(9) 0.2878(5) 0.160(8) Uani 1 1 d D . .
H23A H -0.0389 1.1014 0.2931 0.240 Uiso 1 1 calc R . .
H23B H 0.0239 1.1315 0.3089 0.240 Uiso 1 1 calc R . .
H23C H 0.0106 1.0427 0.2926 0.240 Uiso 1 1 calc R . .
C24 C -0.0447(9) 1.0711(19) 0.2059(8) 0.32(2) Uani 1 1 d D . .
H24A H -0.0278 1.0196 0.2048 0.479 Uiso 1 1 calc R . .
H24B H -0.0523 1.0962 0.1761 0.479 Uiso 1 1 calc R . .
H24C H -0.0795 1.0645 0.2141 0.479 Uiso 1 1 calc R . .
C25 C -0.0192(11) 1.2079(11) 0.2324(10) 0.279(19) Uani 1 1 d D . .
H25A H 0.0107 1.2336 0.2231 0.419 Uiso 1 1 calc R . .
H25B H -0.0226 1.2318 0.2606 0.419 Uiso 1 1 calc R . .
H25C H -0.0542 1.2141 0.2087 0.419 Uiso 1 1 calc R . .
C26 C 0.2017(8) 1.1445(15) 0.2751(6) 0.127(7) Uani 1 1 d . . .
C27 C 0.2378(9) 1.1977(16) 0.3132(7) 0.235(15) Uani 1 1 d D . .
C28 C 0.2698(15) 1.257(2) 0.2945(10) 0.36(3) Uani 1 1 d D . .
H28A H 0.2544 1.3090 0.2960 0.541 Uiso 1 1 calc R . .
H28B H 0.2671 1.2437 0.2629 0.541 Uiso 1 1 calc R . .
H28C H 0.3087 1.2557 0.3123 0.541 Uiso 1 1 calc R . .
C29 C 0.2768(14) 1.1424(19) 0.3441(11) 0.50(5) Uani 1 1 d D . .
H29A H 0.2567 1.1118 0.3614 0.752 Uiso 1 1 calc R . .
H29B H 0.3064 1.1723 0.3651 0.752 Uiso 1 1 calc R . .
H29C H 0.2930 1.1069 0.3262 0.752 Uiso 1 1 calc R . .
C30 C 0.1991(11) 1.2349(14) 0.3357(7) 0.267(17) Uani 1 1 d D . .
H30A H 0.2025 1.2092 0.3649 0.401 Uiso 1 1 calc R . .
H30B H 0.1611 1.2294 0.3164 0.401 Uiso 1 1 calc R . .
H30C H 0.2082 1.2906 0.3407 0.401 Uiso 1 1 calc R . .
C31 C 0.1106(8) 0.8429(12) 0.1962(4) 0.096(5) Uani 1 1 d . . .
N1 N -0.0145(6) 0.7254(12) 0.0929(5) 0.280(16) Uani 1 1 d G . .
C32 C 0.0360(7) 0.6876(8) 0.1100(5) 0.194(10) Uani 1 1 d G . .
H32 H 0.0421 0.6377 0.0985 0.233 Uiso 1 1 calc R . .
C33 C 0.0776(5) 0.7228(8) 0.1438(4) 0.144(7) Uani 1 1 d G . .
H33 H 0.1121 0.6970 0.1555 0.173 Uiso 1 1 calc R . .
C34 C 0.0687(6) 0.7959(8) 0.1606(4) 0.123(6) Uani 1 1 d G . .
C35 C 0.0182(7) 0.8337(8) 0.1436(7) 0.238(16) Uani 1 1 d G . .
H35 H 0.0121 0.8836 0.1550 0.286 Uiso 1 1 calc R . .
C36 C -0.0234(6) 0.7984(11) 0.1097(7) 0.54(6) Uani 1 1 d G . .
H36 H -0.0579 0.8242 0.0981 0.651 Uiso 1 1 calc R . .
C41 C 0.1716(6) 0.8809(9) 0.3208(4) 0.081(4) Uani 1 1 d . . .
C42 C 0.1648(5) 0.8629(7) 0.3681(4) 0.090(4) Uani 1 1 d D . .
C43 C 0.1166(6) 0.9073(10) 0.3756(5) 0.149(7) Uani 1 1 d D . .
H43A H 0.1216 0.9635 0.3715 0.223 Uiso 1 1 calc R . .
H43B H 0.1143 0.8978 0.4065 0.223 Uiso 1 1 calc R . .
H43C H 0.0823 0.8897 0.3538 0.223 Uiso 1 1 calc R . .
C44 C 0.2183(7) 0.8944(10) 0.3999(5) 0.153(7) Uani 1 1 d D . .
H44A H 0.2425 0.8504 0.4132 0.229 Uiso 1 1 calc R . .
H44B H 0.2097 0.9249 0.4241 0.229 Uiso 1 1 calc R . .
H44C H 0.2370 0.9280 0.3829 0.229 Uiso 1 1 calc R . .
C45 C 0.1642(7) 0.7764(7) 0.3757(5) 0.134(6) Uani 1 1 d D . .
H45A H 0.1274 0.7555 0.3604 0.201 Uiso 1 1 calc R . .
H45B H 0.1727 0.7658 0.4083 0.201 Uiso 1 1 calc R . .
H45C H 0.1920 0.7511 0.3635 0.201 Uiso 1 1 calc R . .
C46 C 0.2743(6) 0.6768(7) 0.2557(3) 0.073(3) Uani 1 1 d . . .
C47 C 0.2806(5) 0.5918(7) 0.2772(3) 0.085(4) Uani 1 1 d D . .
C48 C 0.2972(10) 0.5338(8) 0.2468(6) 0.192(11) Uani 1 1 d D . .
H48A H 0.3366 0.5402 0.2490 0.287 Uiso 1 1 calc R . .
H48B H 0.2752 0.5426 0.2155 0.287 Uiso 1 1 calc R . .
H48C H 0.2906 0.4805 0.2561 0.287 Uiso 1 1 calc R . .
C49 C 0.2251(6) 0.5680(9) 0.2838(6) 0.140(6) Uani 1 1 d D . .
H49A H 0.2287 0.5168 0.2989 0.209 Uiso 1 1 calc R . .
H49B H 0.1975 0.5646 0.2543 0.209 Uiso 1 1 calc R . .
H49C H 0.2134 0.6072 0.3026 0.209 Uiso 1 1 calc R . .
C50 C 0.3219(7) 0.5982(10) 0.3236(5) 0.163(8) Uani 1 1 d D . .
H50A H 0.3234 0.5483 0.3397 0.244 Uiso 1 1 calc R . .
H50B H 0.3105 0.6400 0.3409 0.244 Uiso 1 1 calc R . .
H50C H 0.3587 0.6103 0.3201 0.244 Uiso 1 1 calc R . .
C51 C 0.3505(6) 0.8582(6) 0.2870(4) 0.068(3) Uani 1 1 d . . .
C52 C 0.3989(5) 0.8815(6) 0.3277(4) 0.086(4) Uani 1 1 d D . .
C53 C 0.4220(8) 0.8045(9) 0.3496(5) 0.177(10) Uani 1 1 d D . .
H53A H 0.4396 0.7762 0.3296 0.266 Uiso 1 1 calc R . .
H53B H 0.3918 0.7727 0.3548 0.266 Uiso 1 1 calc R . .
H53C H 0.4494 0.8149 0.3787 0.266 Uiso 1 1 calc R . .
C54 C 0.3780(8) 0.9306(14) 0.3597(7) 0.245(15) Uani 1 1 d D . .
H54A H 0.3775 0.9858 0.3507 0.368 Uiso 1 1 calc R . .
H54B H 0.4023 0.9243 0.3905 0.368 Uiso 1 1 calc R . .
H54C H 0.3404 0.9140 0.3588 0.368 Uiso 1 1 calc R . .
C55 C 0.4426(6) 0.9245(10) 0.3129(5) 0.143(7) Uani 1 1 d D . .
H55A H 0.4279 0.9750 0.2997 0.214 Uiso 1 1 calc R . .
H55B H 0.4539 0.8933 0.2902 0.214 Uiso 1 1 calc R . .
H55C H 0.4747 0.9334 0.3391 0.214 Uiso 1 1 calc R . .
C56 C 0.2693(5) 0.7215(6) 0.1036(4) 0.067(3) Uani 1 1 d . . .
C57 C 0.2310(6) 0.6603(7) 0.0764(4) 0.098(4) Uani 1 1 d D . .
C58 C 0.2053(11) 0.6845(13) 0.0290(5) 0.258(17) Uani 1 1 d D . .
H58A H 0.2142 0.6460 0.0084 0.386 Uiso 1 1 calc R . .
H58B H 0.2196 0.7360 0.0237 0.386 Uiso 1 1 calc R . .
H58C H 0.1651 0.6875 0.0235 0.386 Uiso 1 1 calc R . .
C59 C 0.1860(11) 0.6419(19) 0.0973(6) 0.37(3) Uani 1 1 d D . .
H59A H 0.1501 0.6503 0.0751 0.555 Uiso 1 1 calc R . .
H59B H 0.1891 0.6761 0.1235 0.555 Uiso 1 1 calc R . .
H59C H 0.1890 0.5870 0.1072 0.555 Uiso 1 1 calc R . .
C60 C 0.2675(11) 0.5894(14) 0.0799(13) 0.51(5) Uani 1 1 d D . .
H60A H 0.2770 0.5821 0.0514 0.760 Uiso 1 1 calc R . .
H60B H 0.2478 0.5430 0.0861 0.760 Uiso 1 1 calc R . .
H60C H 0.3014 0.5969 0.1046 0.760 Uiso 1 1 calc R . .
C61 C 0.4147(5) 0.7167(6) 0.1674(4) 0.072(3) Uani 1 1 d . . .
C62 C 0.4637(6) 0.6644(7) 0.1759(5) 0.098(4) Uani 1 1 d D . .
C63 C 0.4470(10) 0.5890(10) 0.1922(11) 0.30(2) Uani 1 1 d D . .
H63A H 0.4799 0.5621 0.2109 0.456 Uiso 1 1 calc R . .
H63B H 0.4289 0.5560 0.1662 0.456 Uiso 1 1 calc R . .
H63C H 0.4212 0.5991 0.2103 0.456 Uiso 1 1 calc R . .
C64 C 0.5066(9) 0.7010(18) 0.2150(11) 0.42(3) Uani 1 1 d D . .
H64A H 0.5346 0.7276 0.2036 0.631 Uiso 1 1 calc R . .
H64B H 0.5243 0.6600 0.2365 0.631 Uiso 1 1 calc R . .
H64C H 0.4887 0.7391 0.2302 0.631 Uiso 1 1 calc R . .
C65 C 0.4851(13) 0.6553(18) 0.1360(7) 0.37(3) Uani 1 1 d D . .
H65A H 0.4982 0.7061 0.1283 0.548 Uiso 1 1 calc R . .
H65B H 0.4555 0.6359 0.1103 0.548 Uiso 1 1 calc R . .
H65C H 0.5158 0.6178 0.1430 0.548 Uiso 1 1 calc R . .
C66 C 0.3720(4) 0.8538(7) 0.0127(3) 0.056(3) Uani 1 1 d . . .
C67 C 0.3803(4) 0.8092(6) -0.0283(3) 0.070(3) Uani 1 1 d D . .
C68 C 0.4096(5) 0.8620(7) -0.0547(4) 0.086(4) Uani 1 1 d D . .
H68A H 0.3861 0.9072 -0.0667 0.130 Uiso 1 1 calc R . .
H68B H 0.4167 0.8323 -0.0798 0.130 Uiso 1 1 calc R . .
H68C H 0.4448 0.8802 -0.0344 0.130 Uiso 1 1 calc R . .
C69 C 0.3223(4) 0.7912(8) -0.0579(4) 0.093(4) Uani 1 1 d D . .
H69A H 0.3042 0.7541 -0.0422 0.140 Uiso 1 1 calc R . .
H69B H 0.3245 0.7682 -0.0866 0.140 Uiso 1 1 calc R . .
H69C H 0.3006 0.8398 -0.0641 0.140 Uiso 1 1 calc R . .
C70 C 0.4116(5) 0.7344(6) -0.0131(4) 0.090(4) Uani 1 1 d D . .
H70A H 0.4449 0.7458 0.0116 0.135 Uiso 1 1 calc R . .
H70B H 0.4224 0.7111 -0.0386 0.135 Uiso 1 1 calc R . .
H70C H 0.3880 0.6976 -0.0025 0.135 Uiso 1 1 calc R . .
C71 C 0.4347(4) 0.9697(7) 0.1182(3) 0.057(3) Uani 1 1 d . . .
C72 C 0.4902(5) 0.9995(6) 0.1461(4) 0.074(3) Uani 1 1 d D . .
C73 C 0.5324(6) 0.9656(9) 0.1243(6) 0.138(6) Uani 1 1 d D . .
H73A H 0.5347 0.9087 0.1289 0.207 Uiso 1 1 calc R . .
H73B H 0.5687 0.9892 0.1380 0.207 Uiso 1 1 calc R . .
H73C H 0.5209 0.9770 0.0917 0.207 Uiso 1 1 calc R . .
C74 C 0.5006(7) 0.9656(9) 0.1933(4) 0.139(6) Uani 1 1 d D . .
H74A H 0.4700 0.9798 0.2058 0.209 Uiso 1 1 calc R . .
H74B H 0.5354 0.9866 0.2128 0.209 Uiso 1 1 calc R . .
H74C H 0.5032 0.9084 0.1919 0.209 Uiso 1 1 calc R . .
C75 C 0.4942(6) 1.0872(6) 0.1482(5) 0.113(5) Uani 1 1 d D . .
H75A H 0.4890 1.1080 0.1176 0.169 Uiso 1 1 calc R . .
H75B H 0.5307 1.1026 0.1674 0.169 Uiso 1 1 calc R . .
H75C H 0.4654 1.1081 0.1608 0.169 Uiso 1 1 calc R . .
C76 C 0.2265(5) 1.0393(7) -0.0233(3) 0.059(3) Uani 1 1 d . . .
C77 C 0.1835(5) 1.0129(7) -0.0655(4) 0.086(4) Uani 1 1 d D . .
C78 C 0.1282(6) 1.0501(11) -0.0699(7) 0.183(10) Uani 1 1 d D . .
H78A H 0.1210 1.0515 -0.0401 0.274 Uiso 1 1 calc R . .
H78B H 0.0993 1.0195 -0.0910 0.274 Uiso 1 1 calc R . .
H78C H 0.1283 1.1037 -0.0814 0.274 Uiso 1 1 calc R . .
C79 C 0.1766(7) 0.9252(8) -0.0640(6) 0.150(7) Uani 1 1 d D . .
H79A H 0.2115 0.8995 -0.0638 0.225 Uiso 1 1 calc R . .
H79B H 0.1474 0.9083 -0.0907 0.225 Uiso 1 1 calc R . .
H79C H 0.1664 0.9109 -0.0365 0.225 Uiso 1 1 calc R . .
C80 C 0.2058(8) 1.0328(16) -0.1045(5) 0.241(15) Uani 1 1 d D . .
H80A H 0.2076 1.0899 -0.1073 0.361 Uiso 1 1 calc R . .
H80B H 0.1815 1.0108 -0.1324 0.361 Uiso 1 1 calc R . .
H80C H 0.2431 1.0106 -0.0992 0.361 Uiso 1 1 calc R . .
C81 C 0.3537(5) 1.1535(8) -0.0029(4) 0.076(3) Uani 1 1 d . . .
C82 C 0.3807(7) 1.1841(9) -0.0426(8) 0.66(5) Uani 1 1 d D . .
C83 C 0.3522(16) 1.156(2) -0.0905(8) 0.75(8) Uani 1 1 d D . .
H83A H 0.3589 1.1001 -0.0929 1.128 Uiso 1 1 calc R . .
H83B H 0.3672 1.1851 -0.1121 1.128 Uiso 1 1 calc R . .
H83C H 0.3123 1.1659 -0.0974 1.128 Uiso 1 1 calc R . .
C84 C 0.4370(6) 1.1539(10) -0.0300(6) 0.159(8) Uani 1 1 d D . .
H84A H 0.4534 1.1616 -0.0551 0.238 Uiso 1 1 calc R . .
H84B H 0.4365 1.0979 -0.0231 0.238 Uiso 1 1 calc R . .
H84C H 0.4590 1.1820 -0.0032 0.238 Uiso 1 1 calc R . .
C85 C 0.3738(7) 1.2710(8) -0.0411(6) 0.149(7) Uani 1 1 d D . .
H85A H 0.4024 1.2926 -0.0154 0.224 Uiso 1 1 calc R . .
H85B H 0.3371 1.2830 -0.0375 0.224 Uiso 1 1 calc R . .
H85C H 0.3773 1.2942 -0.0693 0.224 Uiso 1 1 calc R . .
N2 N 0.2407(6) 0.9836(6) 0.1597(3) 0.103(4) Uani 1 1 d . . .
H2A H 0.2181 0.9988 0.1771 0.123 Uiso 1 1 calc R . .
H2B H 0.2552 0.9354 0.1700 0.123 Uiso 1 1 calc R . .
C90 C 0.2068(6) 0.9747(8) 0.1132(4) 0.088(4) Uani 1 1 d . . .
H90A H 0.2313 0.9621 0.0938 0.106 Uiso 1 1 calc R . .
H90B H 0.1886 1.0254 0.1027 0.106 Uiso 1 1 calc R . .
C91 C 0.1631(8) 0.9125(12) 0.1067(5) 0.148(7) Uani 1 1 d . . .
H91A H 0.1810 0.8611 0.1161 0.177 Uiso 1 1 calc R . .
H91B H 0.1385 0.9242 0.1260 0.177 Uiso 1 1 calc R . .
C92 C 0.1314(8) 0.9082(15) 0.0610(7) 0.191(10) Uani 1 1 d . . .
H92A H 0.1312 0.9596 0.0467 0.286 Uiso 1 1 calc R . .
H92B H 0.0934 0.8929 0.0596 0.286 Uiso 1 1 calc R . .
H92C H 0.1477 0.8693 0.0451 0.286 Uiso 1 1 calc R . .
C93 C 0.2856(6) 1.0387(8) 0.1669(5) 0.090(4) Uani 1 1 d . . .
H93A H 0.2708 1.0911 0.1562 0.107 Uiso 1 1 calc R . .
H93B H 0.3110 1.0225 0.1491 0.107 Uiso 1 1 calc R . .
C94 C 0.3176(10) 1.0433(10) 0.2169(6) 0.153(8) Uani 1 1 d . . .
H94A H 0.2922 1.0603 0.2347 0.183 Uiso 1 1 calc R . .
H94B H 0.3319 0.9907 0.2278 0.183 Uiso 1 1 calc R . .
C95 C 0.3609(8) 1.0950(12) 0.2238(7) 0.162(8) Uani 1 1 d . . .
H95A H 0.3811 1.0858 0.2013 0.243 Uiso 1 1 calc R . .
H95B H 0.3859 1.0875 0.2543 0.243 Uiso 1 1 calc R . .
H95C H 0.3466 1.1488 0.2208 0.243 Uiso 1 1 calc R . .


_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 F8 1.918(5) . ?
Cr1 F1 1.922(5) . ?
Cr1 O30 1.945(8) . ?
Cr1 O32 1.947(8) . ?
Cr1 O1 1.951(8) . ?
Cr1 O3 1.960(8) . ?
Cr2 F2 1.918(5) . ?
Cr2 F1 1.919(5) . ?
Cr2 O5 1.925(8) . ?
Cr2 O4 1.933(8) . ?
Cr2 O7 1.947(7) . ?
Cr2 O2 1.953(8) . ?
Cr3 O9 1.910(9) . ?
Cr3 O11 1.916(11) . ?
Cr3 F3 1.927(5) . ?
Cr3 F2 1.929(5) . ?
Cr3 O8 1.947(9) . ?
Cr3 O6 1.979(10) . ?
Cr4 O12 1.925(13) . ?
Cr4 O15 1.937(8) . ?
Cr4 F4 1.940(6) . ?
Cr4 O10 1.963(9) . ?
Cr4 F3 1.989(5) . ?
Cr4 O13 1.994(11) . ?
Cr5 O17 1.960(9) . ?
Cr5 O16 1.965(7) . ?
Cr5 F4 1.988(5) . ?
Cr5 O14 1.991(10) . ?
Cr5 O19 1.995(8) . ?
Cr5 F5 1.998(5) . ?
Cr6 F5 1.908(6) . ?
Cr6 O18 1.938(7) . ?
Cr6 O20 1.939(7) . ?
Cr6 F6 1.957(5) . ?
Cr6 O23 1.969(7) . ?
Cr6 O21 1.974(7) . ?
Cr7 F6 1.915(5) . ?
Cr7 F7 1.925(5) . ?
Cr7 O24 1.934(7) . ?
Cr7 O25 1.945(7) . ?
Cr7 O27 1.953(7) . ?
Cr7 O22 1.956(7) . ?
Cr8 F8 1.921(5) . ?
Cr8 F7 1.924(5) . ?
Cr8 O28 1.949(7) . ?
Cr8 O31 1.952(7) . ?
Cr8 O29 1.953(8) . ?
Cr8 O26 1.956(7) . ?
O1 C1 1.253(12) . ?
O2 C1 1.231(12) . ?
O3 C6 1.265(14) . ?
O4 C6 1.248(14) . ?
O5 C11 1.260(15) . ?
O6 C11 1.229(16) . ?
O7 C16 1.245(13) . ?
O8 C16 1.221(13) . ?
O9 C21 1.240(15) . ?
O10 C21 1.239(15) . ?
O11 C26 1.34(2) . ?
O12 C26 1.23(2) . ?
O13 C31 1.278(19) . ?
O14 C31 1.188(19) . ?
O15 C41 1.257(15) . ?
O16 C41 1.223(14) . ?
O17 C46 1.206(14) . ?
O18 C46 1.285(14) . ?
O19 C51 1.242(13) . ?
O20 C51 1.281(12) . ?
O21 C56 1.261(12) . ?
O22 C56 1.256(12) . ?
O23 C61 1.244(13) . ?
O24 C61 1.305(13) . ?
O25 C66 1.249(12) . ?
O26 C66 1.251(12) . ?
O27 C71 1.239(12) . ?
O28 C71 1.278(12) . ?
O29 C76 1.249(12) . ?
O30 C76 1.260(12) . ?
O31 C81 1.225(14) . ?
O32 C81 1.240(14) . ?
C1 C2 1.497(16) . ?
C2 C3 1.494(11) . ?
C2 C4 1.498(11) . ?
C2 C5 1.533(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.546(17) . ?
C7 C10 1.493(12) . ?
C7 C9 1.495(12) . ?
C7 C8 1.498(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.566(19) . ?
C12 C14 1.482(13) . ?
C12 C15 1.490(12) . ?
C12 C13 1.494(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.497(16) . ?
C17 C19 1.502(11) . ?
C17 C18 1.505(12) . ?
C17 C20 1.525(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.58(2) . ?
C22 C24 1.487(13) . ?
C22 C23 1.493(12) . ?
C22 C25 1.524(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.56(2) . ?
C27 C30 1.484(13) . ?
C27 C29 1.495(14) . ?
C27 C28 1.499(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.519(16) . ?
N1 C32 1.3900 . ?
N1 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.540(15) . ?
C42 C45 1.496(11) . ?
C42 C43 1.502(11) . ?
C42 C44 1.523(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.583(16) . ?
C47 C48 1.498(11) . ?
C47 C50 1.516(11) . ?
C47 C49 1.520(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.536(16) . ?
C52 C54 1.493(12) . ?
C52 C55 1.494(11) . ?
C52 C53 1.516(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.506(15) . ?
C57 C58 1.477(12) . ?
C57 C59 1.483(13) . ?
C57 C60 1.503(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.485(16) . ?
C62 C65 1.476(12) . ?
C62 C63 1.483(12) . ?
C62 C64 1.508(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.535(13) . ?
C67 C70 1.504(10) . ?
C67 C69 1.521(10) . ?
C67 C68 1.530(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.510(15) . ?
C72 C75 1.500(11) . ?
C72 C74 1.514(11) . ?
C72 C73 1.518(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.506(15) . ?
C77 C80 1.496(11) . ?
C77 C78 1.501(12) . ?
C77 C79 1.507(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.639(18) . ?
C82 C84 1.453(12) . ?
C82 C85 1.493(12) . ?
C82 C83 1.523(14) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
N2 C93 1.438(16) . ?
N2 C90 1.454(15) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
C90 C91 1.500(19) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.41(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.53(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.37(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

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
F8 Cr1 F1 89.1(2) . . ?
F8 Cr1 O30 90.9(3) . . ?
F1 Cr1 O30 90.5(3) . . ?
F8 Cr1 O32 92.6(3) . . ?
F1 Cr1 O32 178.2(3) . . ?
O30 Cr1 O32 90.0(4) . . ?
F8 Cr1 O1 178.1(3) . . ?
F1 Cr1 O1 91.3(3) . . ?
O30 Cr1 O1 87.2(4) . . ?
O32 Cr1 O1 87.1(4) . . ?
F8 Cr1 O3 90.1(3) . . ?
F1 Cr1 O3 91.9(3) . . ?
O30 Cr1 O3 177.4(4) . . ?
O32 Cr1 O3 87.5(4) . . ?
O1 Cr1 O3 91.7(4) . . ?
F2 Cr2 F1 88.5(2) . . ?
F2 Cr2 O5 93.1(3) . . ?
F1 Cr2 O5 90.1(3) . . ?
F2 Cr2 O4 90.1(3) . . ?
F1 Cr2 O4 91.6(3) . . ?
O5 Cr2 O4 176.4(4) . . ?
F2 Cr2 O7 91.7(3) . . ?
F1 Cr2 O7 179.8(4) . . ?
O5 Cr2 O7 89.7(4) . . ?
O4 Cr2 O7 88.5(4) . . ?
F2 Cr2 O2 178.4(3) . . ?
F1 Cr2 O2 93.1(3) . . ?
O5 Cr2 O2 86.9(4) . . ?
O4 Cr2 O2 89.9(4) . . ?
O7 Cr2 O2 86.7(3) . . ?
O9 Cr3 O11 94.2(5) . . ?
O9 Cr3 F3 92.7(3) . . ?
O11 Cr3 F3 92.4(4) . . ?
O9 Cr3 F2 175.9(4) . . ?
O11 Cr3 F2 89.6(4) . . ?
F3 Cr3 F2 88.6(2) . . ?
O9 Cr3 O8 85.9(4) . . ?
O11 Cr3 O8 89.0(5) . . ?
F3 Cr3 O8 178.1(4) . . ?
F2 Cr3 O8 92.7(3) . . ?
O9 Cr3 O6 86.5(5) . . ?
O11 Cr3 O6 178.1(4) . . ?
F3 Cr3 O6 89.4(3) . . ?
F2 Cr3 O6 89.7(3) . . ?
O8 Cr3 O6 89.3(5) . . ?
O12 Cr4 O15 88.3(5) . . ?
O12 Cr4 F4 88.3(4) . . ?
O15 Cr4 F4 93.9(3) . . ?
O12 Cr4 O10 92.4(5) . . ?
O15 Cr4 O10 88.7(4) . . ?
F4 Cr4 O10 177.4(3) . . ?
O12 Cr4 F3 90.1(4) . . ?
O15 Cr4 F3 178.4(5) . . ?
F4 Cr4 F3 85.8(2) . . ?
O10 Cr4 F3 91.7(3) . . ?
O12 Cr4 O13 178.2(4) . . ?
O15 Cr4 O13 93.6(5) . . ?
F4 Cr4 O13 91.8(4) . . ?
O10 Cr4 O13 87.5(5) . . ?
F3 Cr4 O13 88.0(3) . . ?
O17 Cr5 O16 88.5(3) . . ?
O17 Cr5 F4 177.7(3) . . ?
O16 Cr5 F4 92.8(3) . . ?
O17 Cr5 O14 87.6(4) . . ?
O16 Cr5 O14 92.9(4) . . ?
F4 Cr5 O14 90.4(4) . . ?
O17 Cr5 O19 92.4(4) . . ?
O16 Cr5 O19 89.3(3) . . ?
F4 Cr5 O19 89.6(3) . . ?
O14 Cr5 O19 177.8(3) . . ?
O17 Cr5 F5 92.2(3) . . ?
O16 Cr5 F5 179.4(3) . . ?
F4 Cr5 F5 86.6(2) . . ?
O14 Cr5 F5 87.1(3) . . ?
O19 Cr5 F5 90.7(3) . . ?
F5 Cr6 O18 95.5(3) . . ?
F5 Cr6 O20 91.7(3) . . ?
O18 Cr6 O20 91.2(3) . . ?
F5 Cr6 F6 87.3(2) . . ?
O18 Cr6 F6 176.9(3) . . ?
O20 Cr6 F6 90.0(3) . . ?
F5 Cr6 O23 177.7(3) . . ?
O18 Cr6 O23 86.7(3) . . ?
O20 Cr6 O23 87.8(3) . . ?
F6 Cr6 O23 90.4(3) . . ?
F5 Cr6 O21 89.1(3) . . ?
O18 Cr6 O21 88.1(3) . . ?
O20 Cr6 O21 179.0(3) . . ?
F6 Cr6 O21 90.6(2) . . ?
O23 Cr6 O21 91.3(3) . . ?
F6 Cr7 F7 89.0(2) . . ?
F6 Cr7 O24 93.7(3) . . ?
F7 Cr7 O24 177.1(3) . . ?
F6 Cr7 O25 177.7(3) . . ?
F7 Cr7 O25 91.4(3) . . ?
O24 Cr7 O25 86.0(3) . . ?
F6 Cr7 O27 89.4(3) . . ?
F7 Cr7 O27 91.4(3) . . ?
O24 Cr7 O27 87.4(3) . . ?
O25 Cr7 O27 92.9(3) . . ?
F6 Cr7 O22 90.1(3) . . ?
F7 Cr7 O22 89.8(3) . . ?
O24 Cr7 O22 91.4(3) . . ?
O25 Cr7 O22 87.6(3) . . ?
O27 Cr7 O22 178.7(3) . . ?
F8 Cr8 F7 88.5(2) . . ?
F8 Cr8 O28 88.5(3) . . ?
F7 Cr8 O28 90.6(3) . . ?
F8 Cr8 O31 92.2(3) . . ?
F7 Cr8 O31 178.5(3) . . ?
O28 Cr8 O31 88.1(3) . . ?
F8 Cr8 O29 91.3(3) . . ?
F7 Cr8 O29 89.9(3) . . ?
O28 Cr8 O29 179.4(3) . . ?
O31 Cr8 O29 91.4(3) . . ?
F8 Cr8 O26 178.1(3) . . ?
F7 Cr8 O26 92.1(3) . . ?
O28 Cr8 O26 93.3(3) . . ?
O31 Cr8 O26 87.3(3) . . ?
O29 Cr8 O26 86.8(3) . . ?
Cr2 F1 Cr1 123.3(3) . . ?
Cr2 F2 Cr3 122.5(3) . . ?
Cr3 F3 Cr4 121.9(3) . . ?
Cr4 F4 Cr5 120.7(3) . . ?
Cr6 F5 Cr5 120.5(3) . . ?
Cr7 F6 Cr6 122.9(3) . . ?
Cr8 F7 Cr7 123.7(3) . . ?
Cr1 F8 Cr8 123.9(3) . . ?
C1 O1 Cr1 133.9(8) . . ?
C1 O2 Cr2 135.8(8) . . ?
C6 O3 Cr1 134.3(8) . . ?
C6 O4 Cr2 132.6(7) . . ?
C11 O5 Cr2 134.8(9) . . ?
C11 O6 Cr3 130.8(8) . . ?
C16 O7 Cr2 133.0(8) . . ?
C16 O8 Cr3 137.1(9) . . ?
C21 O9 Cr3 135.8(10) . . ?
C21 O10 Cr4 135.5(9) . . ?
C26 O11 Cr3 132.1(10) . . ?
C26 O12 Cr4 135.8(11) . . ?
C31 O13 Cr4 131.7(9) . . ?
C31 O14 Cr5 135.3(11) . . ?
C41 O15 Cr4 134.6(8) . . ?
C41 O16 Cr5 135.0(8) . . ?
C46 O17 Cr5 130.0(8) . . ?
C46 O18 Cr6 132.2(8) . . ?
C51 O19 Cr5 137.2(7) . . ?
C51 O20 Cr6 131.1(7) . . ?
C56 O21 Cr6 136.6(7) . . ?
C56 O22 Cr7 129.1(7) . . ?
C61 O23 Cr6 130.3(7) . . ?
C61 O24 Cr7 134.4(7) . . ?
C66 O25 Cr7 133.4(6) . . ?
C66 O26 Cr8 134.5(7) . . ?
C71 O27 Cr7 136.4(7) . . ?
C71 O28 Cr8 132.8(7) . . ?
C76 O29 Cr8 135.8(7) . . ?
C76 O30 Cr1 136.5(7) . . ?
C81 O31 Cr8 133.3(7) . . ?
C81 O32 Cr1 133.4(8) . . ?
O2 C1 O1 124.2(11) . . ?
O2 C1 C2 120.2(10) . . ?
O1 C1 C2 115.6(9) . . ?
C3 C2 C1 111.1(9) . . ?
C3 C2 C4 110.8(10) . . ?
C1 C2 C4 109.7(9) . . ?
C3 C2 C5 109.0(9) . . ?
C1 C2 C5 108.0(9) . . ?
C4 C2 C5 108.3(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 126.3(10) . . ?
O4 C6 C7 118.8(11) . . ?
O3 C6 C7 114.8(12) . . ?
C10 C7 C9 109.3(14) . . ?
C10 C7 C8 110.1(14) . . ?
C9 C7 C8 110.9(15) . . ?
C10 C7 C6 112.4(13) . . ?
C9 C7 C6 109.9(12) . . ?
C8 C7 C6 104.2(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 126.2(12) . . ?
O6 C11 C12 119.7(14) . . ?
O5 C11 C12 114.1(14) . . ?
C14 C12 C15 113.5(17) . . ?
C14 C12 C13 109.9(16) . . ?
C15 C12 C13 111.9(16) . . ?
C14 C12 C11 110.2(13) . . ?
C15 C12 C11 106.4(13) . . ?
C13 C12 C11 104.4(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 123.0(11) . . ?
O8 C16 C17 118.5(11) . . ?
O7 C16 C17 118.4(11) . . ?
C16 C17 C19 112.9(10) . . ?
C16 C17 C18 106.3(11) . . ?
C19 C17 C18 112.6(12) . . ?
C16 C17 C20 109.0(11) . . ?
C19 C17 C20 107.5(12) . . ?
C18 C17 C20 108.5(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 124.8(13) . . ?
O10 C21 C22 116.9(13) . . ?
O9 C21 C22 117.4(13) . . ?
C24 C22 C23 113.1(15) . . ?
C24 C22 C25 112.0(16) . . ?
C23 C22 C25 111.8(14) . . ?
C24 C22 C21 103.8(15) . . ?
C23 C22 C21 108.4(13) . . ?
C25 C22 C21 107.0(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 125.8(15) . . ?
O12 C26 C27 123(2) . . ?
O11 C26 C27 110(2) . . ?
C30 C27 C29 111.9(17) . . ?
C30 C27 C28 112.5(18) . . ?
C29 C27 C28 109.9(18) . . ?
C30 C27 C26 106.2(16) . . ?
C29 C27 C26 105(2) . . ?
C28 C27 C26 111.4(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 127.9(14) . . ?
O14 C31 C34 111.4(18) . . ?
O13 C31 C34 120.7(17) . . ?
C32 N1 C36 120.0 . . ?
N1 C32 C33 120.0 . . ?
N1 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C31 126.1(14) . . ?
C35 C34 C31 113.8(14) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 N1 120.0 . . ?
C35 C36 H36 120.0 . . ?
N1 C36 H36 120.0 . . ?
O16 C41 O15 126.0(10) . . ?
O16 C41 C42 116.9(12) . . ?
O15 C41 C42 117.1(12) . . ?
C45 C42 C43 115.4(12) . . ?
C45 C42 C44 107.0(11) . . ?
C43 C42 C44 109.2(11) . . ?
C45 C42 C41 110.8(10) . . ?
C43 C42 C41 110.6(11) . . ?
C44 C42 C41 103.1(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O17 C46 O18 129.1(11) . . ?
O17 C46 C47 118.2(11) . . ?
O18 C46 C47 112.4(12) . . ?
C48 C47 C50 113.4(13) . . ?
C48 C47 C49 109.3(11) . . ?
C50 C47 C49 108.0(11) . . ?
C48 C47 C46 110.9(10) . . ?
C50 C47 C46 106.9(9) . . ?
C49 C47 C46 108.1(11) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O19 C51 O20 123.8(10) . . ?
O19 C51 C52 119.7(10) . . ?
O20 C51 C52 116.5(11) . . ?
C54 C52 C55 110.4(12) . . ?
C54 C52 C53 110.8(13) . . ?
C55 C52 C53 109.7(12) . . ?
C54 C52 C51 109.7(11) . . ?
C55 C52 C51 111.2(10) . . ?
C53 C52 C51 104.9(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O22 C56 O21 124.6(9) . . ?
O22 C56 C57 118.1(10) . . ?
O21 C56 C57 117.2(10) . . ?
C58 C57 C59 108.0(14) . . ?
C58 C57 C60 112.8(16) . . ?
C59 C57 C60 108.8(16) . . ?
C58 C57 C56 113.0(11) . . ?
C59 C57 C56 110.7(12) . . ?
C60 C57 C56 103.5(12) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O23 C61 O24 124.8(10) . . ?
O23 C61 C62 118.4(11) . . ?
O24 C61 C62 116.7(11) . . ?
C65 C62 C63 113.1(15) . . ?
C65 C62 C61 113.2(12) . . ?
C63 C62 C61 106.3(12) . . ?
C65 C62 C64 111.1(16) . . ?
C63 C62 C64 107.2(15) . . ?
C61 C62 C64 105.4(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O25 C66 O26 125.5(9) . . ?
O25 C66 C67 117.0(9) . . ?
O26 C66 C67 117.5(9) . . ?
C70 C67 C69 110.3(9) . . ?
C70 C67 C68 112.1(9) . . ?
C69 C67 C68 109.0(9) . . ?
C70 C67 C66 110.1(8) . . ?
C69 C67 C66 105.3(8) . . ?
C68 C67 C66 109.8(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O27 C71 O28 124.7(10) . . ?
O27 C71 C72 119.4(10) . . ?
O28 C71 C72 115.9(10) . . ?
C75 C72 C71 113.5(10) . . ?
C75 C72 C74 110.5(10) . . ?
C71 C72 C74 107.7(10) . . ?
C75 C72 C73 110.6(10) . . ?
C71 C72 C73 105.6(9) . . ?
C74 C72 C73 108.8(11) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O29 C76 O30 123.0(10) . . ?
O29 C76 C77 119.2(10) . . ?
O30 C76 C77 117.7(10) . . ?
C80 C77 C78 112.1(13) . . ?
C80 C77 C76 106.4(10) . . ?
C78 C77 C76 112.1(11) . . ?
C80 C77 C79 108.8(13) . . ?
C78 C77 C79 108.1(12) . . ?
C76 C77 C79 109.4(11) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O31 C81 O32 127.9(10) . . ?
O31 C81 C82 111.6(11) . . ?
O32 C81 C82 117.7(11) . . ?
C84 C82 C85 117.2(15) . . ?
C84 C82 C83 108.0(18) . . ?
C85 C82 C83 108.2(17) . . ?
C84 C82 C81 105.2(12) . . ?
C85 C82 C81 102.5(13) . . ?
C83 C82 C81 116.1(17) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C93 N2 C90 116.2(11) . . ?
C93 N2 H2A 108.2 . . ?
C90 N2 H2A 108.2 . . ?
C93 N2 H2B 108.2 . . ?
C90 N2 H2B 108.2 . . ?
H2A N2 H2B 107.4 . . ?
N2 C90 C91 114.4(11) . . ?
N2 C90 H90A 108.7 . . ?
C91 C90 H90A 108.7 . . ?
N2 C90 H90B 108.7 . . ?
C91 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C92 C91 C90 111.1(16) . . ?
C92 C91 H91A 109.4 . . ?
C90 C91 H91A 109.4 . . ?
C92 C91 H91B 109.4 . . ?
C90 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N2 C93 C94 111.1(12) . . ?
N2 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
N2 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C95 C94 C93 111.2(15) . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94B 109.4 . . ?
C93 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

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
F2 Cr2 F1 Cr1 -140.5(3) . . . . ?
O5 Cr2 F1 Cr1 126.4(4) . . . . ?
O4 Cr2 F1 Cr1 -50.5(4) . . . . ?
O7 Cr2 F1 Cr1 77(100) . . . . ?
O2 Cr2 F1 Cr1 39.5(4) . . . . ?
F8 Cr1 F1 Cr2 133.9(3) . . . . ?
O30 Cr1 F1 Cr2 -135.2(4) . . . . ?
O32 Cr1 F1 Cr2 -28(12) . . . . ?
O1 Cr1 F1 Cr2 -48.0(4) . . . . ?
O3 Cr1 F1 Cr2 43.8(4) . . . . ?
F1 Cr2 F2 Cr3 -131.5(3) . . . . ?
O5 Cr2 F2 Cr3 -41.4(4) . . . . ?
O4 Cr2 F2 Cr3 136.9(4) . . . . ?
O7 Cr2 F2 Cr3 48.4(4) . . . . ?
O2 Cr2 F2 Cr3 48(13) . . . . ?
O9 Cr3 F2 Cr2 33(5) . . . . ?
O11 Cr3 F2 Cr2 -125.6(4) . . . . ?
F3 Cr3 F2 Cr2 142.0(3) . . . . ?
O8 Cr3 F2 Cr2 -36.6(5) . . . . ?
O6 Cr3 F2 Cr2 52.6(4) . . . . ?
O9 Cr3 F3 Cr4 -45.2(5) . . . . ?
O11 Cr3 F3 Cr4 49.1(4) . . . . ?
F2 Cr3 F3 Cr4 138.6(4) . . . . ?
O8 Cr3 F3 Cr4 -89(10) . . . . ?
O6 Cr3 F3 Cr4 -131.7(4) . . . . ?
O12 Cr4 F3 Cr3 -50.0(5) . . . . ?
O15 Cr4 F3 Cr3 -60(12) . . . . ?
F4 Cr4 F3 Cr3 -138.3(4) . . . . ?
O10 Cr4 F3 Cr3 42.4(5) . . . . ?
O13 Cr4 F3 Cr3 129.8(4) . . . . ?
O12 Cr4 F4 Cr5 131.6(4) . . . . ?
O15 Cr4 F4 Cr5 43.4(5) . . . . ?
O10 Cr4 F4 Cr5 -124(9) . . . . ?
F3 Cr4 F4 Cr5 -138.2(3) . . . . ?
O13 Cr4 F4 Cr5 -50.3(4) . . . . ?
O17 Cr5 F4 Cr4 80(8) . . . . ?
O16 Cr5 F4 Cr4 -43.1(4) . . . . ?
O14 Cr5 F4 Cr4 49.9(4) . . . . ?
O19 Cr5 F4 Cr4 -132.3(4) . . . . ?
F5 Cr5 F4 Cr4 136.9(3) . . . . ?
O18 Cr6 F5 Cr5 36.6(4) . . . . ?
O20 Cr6 F5 Cr5 -54.8(3) . . . . ?
F6 Cr6 F5 Cr5 -144.7(3) . . . . ?
O23 Cr6 F5 Cr5 -134(7) . . . . ?
O21 Cr6 F5 Cr5 124.6(3) . . . . ?
O17 Cr5 F5 Cr6 -49.0(4) . . . . ?
O16 Cr5 F5 Cr6 135(28) . . . . ?
F4 Cr5 F5 Cr6 132.9(3) . . . . ?
O14 Cr5 F5 Cr6 -136.5(4) . . . . ?
O19 Cr5 F5 Cr6 43.4(4) . . . . ?
F7 Cr7 F6 Cr6 145.2(3) . . . . ?
O24 Cr7 F6 Cr6 -36.0(4) . . . . ?
O25 Cr7 F6 Cr6 46(7) . . . . ?
O27 Cr7 F6 Cr6 -123.4(3) . . . . ?
O22 Cr7 F6 Cr6 55.4(4) . . . . ?
F5 Cr6 F6 Cr7 -128.6(3) . . . . ?
O18 Cr6 F6 Cr7 27(6) . . . . ?
O20 Cr6 F6 Cr7 139.6(4) . . . . ?
O23 Cr6 F6 Cr7 51.8(4) . . . . ?
O21 Cr6 F6 Cr7 -39.6(4) . . . . ?
F8 Cr8 F7 Cr7 -139.6(3) . . . . ?
O28 Cr8 F7 Cr7 -51.1(4) . . . . ?
O31 Cr8 F7 Cr7 -21(12) . . . . ?
O29 Cr8 F7 Cr7 129.0(3) . . . . ?
O26 Cr8 F7 Cr7 42.2(4) . . . . ?
F6 Cr7 F7 Cr8 133.4(3) . . . . ?
O24 Cr7 F7 Cr8 -23(6) . . . . ?
O25 Cr7 F7 Cr8 -48.9(4) . . . . ?
O27 Cr7 F7 Cr8 44.0(3) . . . . ?
O22 Cr7 F7 Cr8 -136.5(3) . . . . ?
F1 Cr1 F8 Cr8 137.4(3) . . . . ?
O30 Cr1 F8 Cr8 47.0(4) . . . . ?
O32 Cr1 F8 Cr8 -43.1(4) . . . . ?
O1 Cr1 F8 Cr8 37(10) . . . . ?
O3 Cr1 F8 Cr8 -130.6(4) . . . . ?
F7 Cr8 F8 Cr1 -136.7(3) . . . . ?
O28 Cr8 F8 Cr1 132.6(4) . . . . ?
O31 Cr8 F8 Cr1 44.6(4) . . . . ?
O29 Cr8 F8 Cr1 -46.8(4) . . . . ?
O26 Cr8 F8 Cr1 -30(9) . . . . ?
F8 Cr1 O1 C1 133(9) . . . . ?
F1 Cr1 O1 C1 32.8(12) . . . . ?
O30 Cr1 O1 C1 123.2(12) . . . . ?
O32 Cr1 O1 C1 -146.6(12) . . . . ?
O3 Cr1 O1 C1 -59.2(12) . . . . ?
F2 Cr2 O2 C1 176(100) . . . . ?
F1 Cr2 O2 C1 -4.5(13) . . . . ?
O5 Cr2 O2 C1 -94.5(13) . . . . ?
O4 Cr2 O2 C1 87.1(13) . . . . ?
O7 Cr2 O2 C1 175.6(13) . . . . ?
F8 Cr1 O3 C6 -101.6(11) . . . . ?
F1 Cr1 O3 C6 -12.5(11) . . . . ?
O30 Cr1 O3 C6 145(7) . . . . ?
O32 Cr1 O3 C6 165.8(11) . . . . ?
O1 Cr1 O3 C6 78.8(11) . . . . ?
F2 Cr2 O4 C6 120.9(10) . . . . ?
F1 Cr2 O4 C6 32.5(10) . . . . ?
O5 Cr2 O4 C6 -87(6) . . . . ?
O7 Cr2 O4 C6 -147.4(10) . . . . ?
O2 Cr2 O4 C6 -60.6(10) . . . . ?
F2 Cr2 O5 C11 4.9(12) . . . . ?
F1 Cr2 O5 C11 93.4(11) . . . . ?
O4 Cr2 O5 C11 -147(5) . . . . ?
O7 Cr2 O5 C11 -86.8(12) . . . . ?
O2 Cr2 O5 C11 -173.5(12) . . . . ?
O9 Cr3 O6 C11 137.3(12) . . . . ?
O11 Cr3 O6 C11 27(14) . . . . ?
F3 Cr3 O6 C11 -129.9(12) . . . . ?
F2 Cr3 O6 C11 -41.3(12) . . . . ?
O8 Cr3 O6 C11 51.4(12) . . . . ?
F2 Cr2 O7 C16 -35.4(12) . . . . ?
F1 Cr2 O7 C16 107(100) . . . . ?
O5 Cr2 O7 C16 57.7(12) . . . . ?
O4 Cr2 O7 C16 -125.5(12) . . . . ?
O2 Cr2 O7 C16 144.6(12) . . . . ?
O9 Cr3 O8 C16 -179.6(16) . . . . ?
O11 Cr3 O8 C16 86.2(16) . . . . ?
F3 Cr3 O8 C16 -136(9) . . . . ?
F2 Cr3 O8 C16 -3.4(16) . . . . ?
O6 Cr3 O8 C16 -93.0(16) . . . . ?
O11 Cr3 O9 C21 -62.4(18) . . . . ?
F3 Cr3 O9 C21 30.2(18) . . . . ?
F2 Cr3 O9 C21 139(4) . . . . ?
O8 Cr3 O9 C21 -151.1(19) . . . . ?
O6 Cr3 O9 C21 119.5(18) . . . . ?
O12 Cr4 O10 C21 69.1(18) . . . . ?
O15 Cr4 O10 C21 157.3(18) . . . . ?
F4 Cr4 O10 C21 -35(10) . . . . ?
F3 Cr4 O10 C21 -21.1(18) . . . . ?
O13 Cr4 O10 C21 -109.1(18) . . . . ?
O9 Cr3 O11 C26 76.4(14) . . . . ?
F3 Cr3 O11 C26 -16.4(14) . . . . ?
F2 Cr3 O11 C26 -105.0(14) . . . . ?
O8 Cr3 O11 C26 162.3(14) . . . . ?
O6 Cr3 O11 C26 -173(100) . . . . ?
O15 Cr4 O12 C26 -160.5(18) . . . . ?
F4 Cr4 O12 C26 105.5(18) . . . . ?
O10 Cr4 O12 C26 -72.0(18) . . . . ?
F3 Cr4 O12 C26 19.7(18) . . . . ?
O13 Cr4 O12 C26 14(16) . . . . ?
O12 Cr4 O13 C31 114(14) . . . . ?
O15 Cr4 O13 C31 -72.3(12) . . . . ?
F4 Cr4 O13 C31 21.8(12) . . . . ?
O10 Cr4 O13 C31 -160.8(12) . . . . ?
F3 Cr4 O13 C31 107.5(12) . . . . ?
O17 Cr5 O14 C31 160.4(14) . . . . ?
O16 Cr5 O14 C31 72.0(14) . . . . ?
F4 Cr5 O14 C31 -20.8(13) . . . . ?
O19 Cr5 O14 C31 -111(10) . . . . ?
F5 Cr5 O14 C31 -107.4(13) . . . . ?
O12 Cr4 O15 C41 -105.8(15) . . . . ?
F4 Cr4 O15 C41 -17.6(15) . . . . ?
O10 Cr4 O15 C41 161.8(15) . . . . ?
F3 Cr4 O15 C41 -96(12) . . . . ?
O13 Cr4 O15 C41 74.4(15) . . . . ?
O17 Cr5 O16 C41 -161.5(12) . . . . ?
F4 Cr5 O16 C41 16.5(12) . . . . ?
O14 Cr5 O16 C41 -74.1(12) . . . . ?
O19 Cr5 O16 C41 106.1(12) . . . . ?
F5 Cr5 O16 C41 14(29) . . . . ?
O16 Cr5 O17 C46 -142.8(11) . . . . ?
F4 Cr5 O17 C46 94(8) . . . . ?
O14 Cr5 O17 C46 124.3(11) . . . . ?
O19 Cr5 O17 C46 -53.5(11) . . . . ?
F5 Cr5 O17 C46 37.3(11) . . . . ?
F5 Cr6 O18 C46 0.2(9) . . . . ?
O20 Cr6 O18 C46 92.0(9) . . . . ?
F6 Cr6 O18 C46 -155(5) . . . . ?
O23 Cr6 O18 C46 179.8(9) . . . . ?
O21 Cr6 O18 C46 -88.8(9) . . . . ?
O17 Cr5 O19 C51 83.1(11) . . . . ?
O16 Cr5 O19 C51 171.6(11) . . . . ?
F4 Cr5 O19 C51 -95.6(11) . . . . ?
O14 Cr5 O19 C51 -5(11) . . . . ?
F5 Cr5 O19 C51 -9.1(11) . . . . ?
F5 Cr6 O20 C51 43.6(9) . . . . ?
O18 Cr6 O20 C51 -51.9(9) . . . . ?
F6 Cr6 O20 C51 131.0(9) . . . . ?
O23 Cr6 O20 C51 -138.6(9) . . . . ?
O21 Cr6 O20 C51 -102(17) . . . . ?
F5 Cr6 O21 C56 86.7(11) . . . . ?
O18 Cr6 O21 C56 -177.7(11) . . . . ?
O20 Cr6 O21 C56 -127(17) . . . . ?
F6 Cr6 O21 C56 -0.6(11) . . . . ?
O23 Cr6 O21 C56 -91.0(11) . . . . ?
F6 Cr7 O22 C56 -47.5(9) . . . . ?
F7 Cr7 O22 C56 -136.5(9) . . . . ?
O24 Cr7 O22 C56 46.2(9) . . . . ?
O25 Cr7 O22 C56 132.1(9) . . . . ?
O27 Cr7 O22 C56 21(14) . . . . ?
F5 Cr6 O23 C61 -54(8) . . . . ?
O18 Cr6 O23 C61 135.4(10) . . . . ?
O20 Cr6 O23 C61 -133.3(10) . . . . ?
F6 Cr6 O23 C61 -43.3(10) . . . . ?
O21 Cr6 O23 C61 47.3(10) . . . . ?
F6 Cr7 O24 C61 -5.6(10) . . . . ?
F7 Cr7 O24 C61 150(5) . . . . ?
O25 Cr7 O24 C61 176.7(11) . . . . ?
O27 Cr7 O24 C61 83.6(10) . . . . ?
O22 Cr7 O24 C61 -95.8(10) . . . . ?
F6 Cr7 O25 C66 125(7) . . . . ?
F7 Cr7 O25 C66 25.9(10) . . . . ?
O24 Cr7 O25 C66 -152.8(10) . . . . ?
O27 Cr7 O25 C66 -65.6(10) . . . . ?
O22 Cr7 O25 C66 115.6(10) . . . . ?
F8 Cr8 O26 C66 -112(9) . . . . ?
F7 Cr8 O26 C66 -5.0(10) . . . . ?
O28 Cr8 O26 C66 85.8(10) . . . . ?
O31 Cr8 O26 C66 173.7(10) . . . . ?
O29 Cr8 O26 C66 -94.8(10) . . . . ?
F6 Cr7 O27 C71 -99.2(9) . . . . ?
F7 Cr7 O27 C71 -10.2(9) . . . . ?
O24 Cr7 O27 C71 167.1(9) . . . . ?
O25 Cr7 O27 C71 81.2(9) . . . . ?
O22 Cr7 O27 C71 -168(73) . . . . ?
F8 Cr8 O28 C71 120.8(9) . . . . ?
F7 Cr8 O28 C71 32.3(9) . . . . ?
O31 Cr8 O28 C71 -146.9(9) . . . . ?
O29 Cr8 O28 C71 -162(100) . . . . ?
O26 Cr8 O28 C71 -59.8(9) . . . . ?
F8 Cr8 O29 C76 22.2(10) . . . . ?
F7 Cr8 O29 C76 110.7(10) . . . . ?
O28 Cr8 O29 C76 -55(37) . . . . ?
O31 Cr8 O29 C76 -70.1(10) . . . . ?
O26 Cr8 O29 C76 -157.2(10) . . . . ?
F8 Cr1 O30 C76 -23.1(10) . . . . ?
F1 Cr1 O30 C76 -112.2(10) . . . . ?
O32 Cr1 O30 C76 69.5(10) . . . . ?
O1 Cr1 O30 C76 156.5(10) . . . . ?
O3 Cr1 O30 C76 90(8) . . . . ?
F8 Cr8 O31 C81 -18.4(12) . . . . ?
F7 Cr8 O31 C81 -137(11) . . . . ?
O28 Cr8 O31 C81 -106.8(12) . . . . ?
O29 Cr8 O31 C81 73.0(12) . . . . ?
O26 Cr8 O31 C81 159.8(12) . . . . ?
F8 Cr1 O32 C81 13.7(13) . . . . ?
F1 Cr1 O32 C81 176(100) . . . . ?
O30 Cr1 O32 C81 -77.2(13) . . . . ?
O1 Cr1 O32 C81 -164.5(13) . . . . ?
O3 Cr1 O32 C81 103.7(13) . . . . ?
Cr2 O2 C1 O1 -12(2) . . . . ?
Cr2 O2 C1 C2 170.7(9) . . . . ?
Cr1 O1 C1 O2 -7(2) . . . . ?
Cr1 O1 C1 C2 170.6(8) . . . . ?
O2 C1 C2 C3 -7.6(16) . . . . ?
O1 C1 C2 C3 175.1(12) . . . . ?
O2 C1 C2 C4 -130.4(13) . . . . ?
O1 C1 C2 C4 52.3(14) . . . . ?
O2 C1 C2 C5 111.8(13) . . . . ?
O1 C1 C2 C5 -65.5(13) . . . . ?
Cr2 O4 C6 O3 -9.0(18) . . . . ?
Cr2 O4 C6 C7 169.1(7) . . . . ?
Cr1 O3 C6 O4 -4.2(19) . . . . ?
Cr1 O3 C6 C7 177.6(8) . . . . ?
O4 C6 C7 C10 17.4(17) . . . . ?
O3 C6 C7 C10 -164.2(13) . . . . ?
O4 C6 C7 C9 139.4(15) . . . . ?
O3 C6 C7 C9 -42.2(17) . . . . ?
O4 C6 C7 C8 -101.7(17) . . . . ?
O3 C6 C7 C8 76.7(17) . . . . ?
Cr3 O6 C11 O5 16(2) . . . . ?
Cr3 O6 C11 C12 -162.7(9) . . . . ?
Cr2 O5 C11 O6 8(2) . . . . ?
Cr2 O5 C11 C12 -173.1(8) . . . . ?
O6 C11 C12 C14 -138.7(18) . . . . ?
O5 C11 C12 C14 42(2) . . . . ?
O6 C11 C12 C15 98(2) . . . . ?
O5 C11 C12 C15 -81(2) . . . . ?
O6 C11 C12 C13 -21(2) . . . . ?
O5 C11 C12 C13 160.4(16) . . . . ?
Cr3 O8 C16 O7 20(2) . . . . ?
Cr3 O8 C16 C17 -165.1(10) . . . . ?
Cr2 O7 C16 O8 6(2) . . . . ?
Cr2 O7 C16 C17 -169.1(8) . . . . ?
O8 C16 C17 C19 172.1(13) . . . . ?
O7 C16 C17 C19 -12.9(17) . . . . ?
O8 C16 C17 C18 -64.1(17) . . . . ?
O7 C16 C17 C18 111.0(15) . . . . ?
O8 C16 C17 C20 52.7(18) . . . . ?
O7 C16 C17 C20 -132.2(14) . . . . ?
Cr4 O10 C21 O9 7(3) . . . . ?
Cr4 O10 C21 C22 176.1(12) . . . . ?
Cr3 O9 C21 O10 -13(3) . . . . ?
Cr3 O9 C21 C22 178.2(13) . . . . ?
O10 C21 C22 C24 -80(2) . . . . ?
O9 C21 C22 C24 89(2) . . . . ?
O10 C21 C22 C23 40(2) . . . . ?
O9 C21 C22 C23 -150.1(16) . . . . ?
O10 C21 C22 C25 161.0(18) . . . . ?
O9 C21 C22 C25 -29(2) . . . . ?
Cr4 O12 C26 O11 9(3) . . . . ?
Cr4 O12 C26 C27 176.0(12) . . . . ?
Cr3 O11 C26 O12 -11(3) . . . . ?
Cr3 O11 C26 C27 179.9(11) . . . . ?
O12 C26 C27 C30 -89(3) . . . . ?
O11 C26 C27 C30 80(2) . . . . ?
O12 C26 C27 C29 30(3) . . . . ?
O11 C26 C27 C29 -161(2) . . . . ?
O12 C26 C27 C28 148(2) . . . . ?
O11 C26 C27 C28 -43(2) . . . . ?
Cr5 O14 C31 O13 -5(2) . . . . ?
Cr5 O14 C31 C34 172.5(8) . . . . ?
Cr4 O13 C31 O14 4(2) . . . . ?
Cr4 O13 C31 C34 -172.6(8) . . . . ?
C36 N1 C32 C33 0.0 . . . . ?
N1 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C31 -177.8(12) . . . . ?
O14 C31 C34 C33 -4.2(17) . . . . ?
O13 C31 C34 C33 173.3(11) . . . . ?
O14 C31 C34 C35 177.9(11) . . . . ?
O13 C31 C34 C35 -4.6(15) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C31 C34 C35 C36 178.0(11) . . . . ?
C34 C35 C36 N1 0.0 . . . . ?
C32 N1 C36 C35 0.0 . . . . ?
Cr5 O16 C41 O15 8(2) . . . . ?
Cr5 O16 C41 C42 -173.7(8) . . . . ?
Cr4 O15 C41 O16 -8(2) . . . . ?
Cr4 O15 C41 C42 174.0(10) . . . . ?
O16 C41 C42 C45 -32.4(16) . . . . ?
O15 C41 C42 C45 145.9(13) . . . . ?
O16 C41 C42 C43 -161.6(12) . . . . ?
O15 C41 C42 C43 16.7(17) . . . . ?
O16 C41 C42 C44 81.7(13) . . . . ?
O15 C41 C42 C44 -99.9(14) . . . . ?
Cr5 O17 C46 O18 -8.5(19) . . . . ?
Cr5 O17 C46 C47 165.1(7) . . . . ?
Cr6 O18 C46 O17 -16.7(18) . . . . ?
Cr6 O18 C46 C47 169.4(6) . . . . ?
O17 C46 C47 C48 143.4(13) . . . . ?
O18 C46 C47 C48 -42.0(15) . . . . ?
O17 C46 C47 C50 -92.5(14) . . . . ?
O18 C46 C47 C50 82.1(12) . . . . ?
O17 C46 C47 C49 23.6(14) . . . . ?
O18 C46 C47 C49 -161.9(10) . . . . ?
Cr5 O19 C51 O20 -3.7(18) . . . . ?
Cr5 O19 C51 C52 179.1(7) . . . . ?
Cr6 O20 C51 O19 -18.1(16) . . . . ?
Cr6 O20 C51 C52 159.1(7) . . . . ?
O19 C51 C52 C54 -25.1(16) . . . . ?
O20 C51 C52 C54 157.6(13) . . . . ?
O19 C51 C52 C55 -147.5(12) . . . . ?
O20 C51 C52 C55 35.2(14) . . . . ?
O19 C51 C52 C53 94.0(13) . . . . ?
O20 C51 C52 C53 -83.4(13) . . . . ?
Cr7 O22 C56 O21 20.7(16) . . . . ?
Cr7 O22 C56 C57 -157.0(9) . . . . ?
Cr6 O21 C56 O22 10.7(19) . . . . ?
Cr6 O21 C56 C57 -171.6(9) . . . . ?
O22 C56 C57 C58 -18(2) . . . . ?
O21 C56 C57 C58 163.8(15) . . . . ?
O22 C56 C57 C59 -139.5(17) . . . . ?
O21 C56 C57 C59 42.6(19) . . . . ?
O22 C56 C57 C60 104(2) . . . . ?
O21 C56 C57 C60 -74(2) . . . . ?
Cr6 O23 C61 O24 14.2(17) . . . . ?
Cr6 O23 C61 C62 -168.2(8) . . . . ?
Cr7 O24 C61 O23 18.3(18) . . . . ?
Cr7 O24 C61 C62 -159.3(9) . . . . ?
O23 C61 C62 C65 -179.3(18) . . . . ?
O24 C61 C62 C65 -1(2) . . . . ?
O23 C61 C62 C63 56.0(19) . . . . ?
O24 C61 C62 C63 -126.2(17) . . . . ?
O23 C61 C62 C64 -58(2) . . . . ?
O24 C61 C62 C64 120.2(19) . . . . ?
Cr7 O25 C66 O26 3.8(17) . . . . ?
Cr7 O25 C66 C67 -174.0(7) . . . . ?
Cr8 O26 C66 O25 -17.9(17) . . . . ?
Cr8 O26 C66 C67 160.0(7) . . . . ?
O25 C66 C67 C70 -29.1(13) . . . . ?
O26 C66 C67 C70 152.8(10) . . . . ?
O25 C66 C67 C69 89.8(11) . . . . ?
O26 C66 C67 C69 -88.2(11) . . . . ?
O25 C66 C67 C68 -153.0(9) . . . . ?
O26 C66 C67 C68 28.9(13) . . . . ?
Cr7 O27 C71 O28 -7.2(15) . . . . ?
Cr7 O27 C71 C72 173.0(6) . . . . ?
Cr8 O28 C71 O27 -7.5(15) . . . . ?
Cr8 O28 C71 C72 172.3(6) . . . . ?
O27 C71 C72 C75 -159.1(10) . . . . ?
O28 C71 C72 C75 21.1(13) . . . . ?
O27 C71 C72 C74 -36.5(13) . . . . ?
O28 C71 C72 C74 143.7(10) . . . . ?
O27 C71 C72 C73 79.6(12) . . . . ?
O28 C71 C72 C73 -100.2(11) . . . . ?
Cr8 O29 C76 O30 -2.8(16) . . . . ?
Cr8 O29 C76 C77 172.8(7) . . . . ?
Cr1 O30 C76 O29 3.5(16) . . . . ?
Cr1 O30 C76 C77 -172.2(7) . . . . ?
O29 C76 C77 C80 -80.1(15) . . . . ?
O30 C76 C77 C80 95.7(15) . . . . ?
O29 C76 C77 C78 157.1(12) . . . . ?
O30 C76 C77 C78 -27.1(15) . . . . ?
O29 C76 C77 C79 37.2(14) . . . . ?
O30 C76 C77 C79 -146.9(11) . . . . ?
Cr8 O31 C81 O32 -7(2) . . . . ?
Cr8 O31 C81 C82 -166.9(11) . . . . ?
Cr1 O32 C81 O31 10(2) . . . . ?
Cr1 O32 C81 C82 169.0(12) . . . . ?
O31 C81 C82 C84 -44.2(18) . . . . ?
O32 C81 C82 C84 153.6(13) . . . . ?
O31 C81 C82 C85 -167.2(13) . . . . ?
O32 C81 C82 C85 30.6(19) . . . . ?
O31 C81 C82 C83 75(2) . . . . ?
O32 C81 C82 C83 -87(2) . . . . ?
C93 N2 C90 C91 175.6(13) . . . . ?
N2 C90 C91 C92 179.0(16) . . . . ?
C90 N2 C93 C94 179.4(13) . . . . ?
N2 C93 C94 C95 179.2(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A F3 0.92 2.13 2.991(13) 154.8 .
N2 H2A F4 0.92 2.16 2.810(12) 126.5 .
N2 H2B F5 0.92 1.99 2.848(12) 155.4 .
N2 H2B F6 0.92 2.49 3.177(13) 131.6 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        21.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.101
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/MeCN'
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1424323'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-01T15:42:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC2H2C5H4N)]'
_chemical_formula_sum            'C89 H157 Cr7 F8 N2 Ni O32'
_chemical_formula_weight         2341.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_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                   25.2879(14)
_cell_length_b                   16.7259(9)
_cell_length_c                   30.8206(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.154(6)
_cell_angle_gamma                90
_cell_volume                     12314.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10344
_cell_measurement_theta_min      1.9685
_cell_measurement_theta_max      74.2346

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4916
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.15486
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_ub_11      0.0605668
_diffrn_orient_matrix_ub_12      0.0009789
_diffrn_orient_matrix_ub_13      0.0334646
_diffrn_orient_matrix_ub_21      0.0183753
_diffrn_orient_matrix_ub_22      0.0493673
_diffrn_orient_matrix_ub_23      -0.0347768
_diffrn_orient_matrix_ub_31      -0.0123924
_diffrn_orient_matrix_ub_32      0.0777798
_diffrn_orient_matrix_ub_33      0.0216554
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_number            59249
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             17668
_reflns_number_gt                10347
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1084P)²+20.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17668
_refine_ls_number_parameters     1316
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.195
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.161
_refine_ls_shift/su_mean         0.011
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
F F 0.0727 0.0534 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.74339(5) 0.21469(7) 0.07917(4) 0.0468(3) Uani 0.5 1 d P . .
Ni1 Ni 0.74339(5) 0.21469(7) 0.07917(4) 0.0468(3) Uani 0.5 1 d P . .
Cr2 Cr 0.81579(5) 0.34717(7) 0.16067(4) 0.0420(3) Uani 1 1 d . . .
Cr3 Cr 0.85987(5) 0.53663(7) 0.15344(4) 0.0457(3) Uani 1 1 d . . .
Cr4 Cr 0.82268(5) 0.68052(7) 0.07237(4) 0.0427(3) Uani 1 1 d . . .
Cr5 Cr 0.77380(5) 0.68098(7) -0.04401(5) 0.0460(3) Uani 1 1 d . . .
Cr6 Cr 0.69703(7) 0.55238(8) -0.12514(5) 0.0630(4) Uani 1 1 d . . .
Cr7 Cr 0.67655(5) 0.35327(8) -0.12172(5) 0.0476(3) Uani 1 1 d . . .
Cr8 Cr 0.67883(6) 0.22453(8) -0.03684(5) 0.0532(4) Uani 0.5 1 d P . .
Ni8 Ni 0.67883(6) 0.22453(8) -0.03684(5) 0.0532(4) Uani 0.5 1 d P . .
F1 F 0.70334(15) 0.2723(2) 0.02370(14) 0.0439(10) Uani 1 1 d . . .
F2 F 0.70952(16) 0.3136(2) -0.05912(14) 0.0447(10) Uani 1 1 d . . .
F3 F 0.67988(17) 0.4587(2) -0.09502(15) 0.0529(11) Uani 1 1 d . . .
F4 F 0.75553(16) 0.5743(2) -0.06716(14) 0.0470(10) Uani 1 1 d . . .
F5 F 0.77163(16) 0.6411(2) 0.01499(14) 0.0437(10) Uani 1 1 d . . .
F6 F 0.84087(16) 0.5704(2) 0.09042(13) 0.0416(10) Uani 1 1 d . . .
F7 F 0.80387(15) 0.4529(2) 0.13411(13) 0.0414(10) Uani 1 1 d . . .
F8 F 0.79103(15) 0.3057(2) 0.09852(13) 0.0397(9) Uani 1 1 d . . .
O1 O 0.7857(3) 0.1538(3) 0.1323(2) 0.0719(18) Uani 1 1 d . . .
O2 O 0.8302(2) 0.2388(3) 0.18695(18) 0.0546(14) Uani 1 1 d . . .
O3 O 0.6920(2) 0.2572(4) 0.1089(2) 0.0645(17) Uani 1 1 d . . .
O4 O 0.7393(2) 0.3463(3) 0.1619(2) 0.0562(15) Uani 1 1 d . . .
O5 O 0.8395(2) 0.3895(3) 0.22294(18) 0.0552(14) Uani 1 1 d . . .
O6 O 0.8816(2) 0.5030(3) 0.2178(2) 0.0614(15) Uani 1 1 d . . .
O7 O 0.8931(2) 0.3441(3) 0.16062(19) 0.0510(14) Uani 1 1 d . . .
O8 O 0.9178(2) 0.4647(3) 0.14438(19) 0.0520(14) Uani 1 1 d . . .
O9 O 0.9169(2) 0.6203(4) 0.17288(19) 0.0605(15) Uani 1 1 d . . .
O10 O 0.8737(2) 0.7242(3) 0.1293(2) 0.0557(14) Uani 1 1 d . . .
O11 O 0.8025(3) 0.6066(3) 0.1635(2) 0.0575(15) Uani 1 1 d . . .
O12 O 0.7621(2) 0.6764(3) 0.0991(2) 0.0574(15) Uani 1 1 d . . .
O13 O 0.8020(2) 0.7907(3) 0.0533(2) 0.0607(16) Uani 1 1 d . . .
O14 O 0.7932(2) 0.7892(3) -0.0210(2) 0.0658(17) Uani 1 1 d . . .
O15 O 0.8854(2) 0.6841(3) 0.04851(18) 0.0451(12) Uani 1 1 d . . .
O16 O 0.8536(2) 0.6529(3) -0.02586(18) 0.0537(14) Uani 1 1 d . . .
O17 O 0.7790(3) 0.7174(3) -0.1030(2) 0.0661(16) Uani 1 1 d . . .
O18 O 0.7152(3) 0.6463(4) -0.1553(2) 0.085(2) Uani 1 1 d . . .
O19 O 0.6945(2) 0.7110(3) -0.0611(2) 0.0630(16) Uani 1 1 d . . .
O20 O 0.6432(2) 0.6160(4) -0.1056(2) 0.084(2) Uani 1 1 d . . .
O21 O 0.6370(3) 0.5252(4) -0.1826(2) 0.087(2) Uani 1 1 d . . .
O22 O 0.6415(2) 0.3922(3) -0.18430(19) 0.0608(15) Uani 1 1 d . . .
O23 O 0.7521(3) 0.4945(3) -0.14508(19) 0.0640(16) Uani 1 1 d . . .
O24 O 0.7524(2) 0.3659(3) -0.12581(18) 0.0511(14) Uani 1 1 d . . .
O25 O 0.6750(2) 0.2450(3) -0.14738(19) 0.0557(14) Uani 1 1 d . . .
O26 O 0.6546(3) 0.1694(4) -0.0958(2) 0.079(2) Uani 1 1 d . . .
O27 O 0.6007(2) 0.3409(3) -0.1173(2) 0.0616(15) Uani 1 1 d . . .
O28 O 0.6073(2) 0.2804(4) -0.0509(2) 0.0716(18) Uani 1 1 d . . .
O29 O 0.6457(3) 0.1353(4) -0.0142(2) 0.0755(19) Uani 1 1 d . . .
O30 O 0.6940(3) 0.1229(3) 0.0603(2) 0.0671(17) Uani 1 1 d . . .
O31 O 0.7513(3) 0.1729(3) -0.0254(2) 0.0639(16) Uani 1 1 d . A .
O32 O 0.7977(2) 0.1764(3) 0.0504(2) 0.0568(15) Uani 1 1 d . A .
C1 C 0.8198(3) 0.1716(5) 0.1714(3) 0.048(2) Uani 1 1 d . . .
C2 C 0.8520(4) 0.1000(5) 0.2002(3) 0.062(2) Uani 1 1 d . . .
C3 C 0.8857(5) 0.0625(7) 0.1724(4) 0.106(4) Uani 1 1 d . . .
H3A H 0.8601 0.0438 0.1428 0.159 Uiso 1 1 calc R . .
H3B H 0.9074 0.0172 0.1894 0.159 Uiso 1 1 calc R . .
H3C H 0.9113 0.1024 0.1671 0.159 Uiso 1 1 calc R . .
C4 C 0.8091(6) 0.0418(8) 0.2057(5) 0.135(6) Uani 1 1 d . . .
H4A H 0.7843 0.0251 0.1754 0.203 Uiso 1 1 calc R . .
H4B H 0.7868 0.0677 0.2225 0.203 Uiso 1 1 calc R . .
H4C H 0.8281 -0.0051 0.2229 0.203 Uiso 1 1 calc R . .
C5 C 0.8913(4) 0.1279(6) 0.2451(3) 0.075(3) Uani 1 1 d . . .
H5A H 0.9193 0.1636 0.2398 0.113 Uiso 1 1 calc R . .
H5B H 0.9101 0.0818 0.2633 0.113 Uiso 1 1 calc R . .
H5C H 0.8703 0.1569 0.2618 0.113 Uiso 1 1 calc R . .
C6 C 0.6960(4) 0.3073(6) 0.1395(3) 0.055(2) Uani 1 1 d . . .
C7 C 0.6412(4) 0.3231(6) 0.1510(4) 0.072(3) Uani 1 1 d . . .
C8 C 0.6014(5) 0.3620(11) 0.1106(5) 0.174(9) Uani 1 1 d . . .
H8A H 0.6164 0.4138 0.1055 0.262 Uiso 1 1 calc R . .
H8B H 0.5656 0.3702 0.116 0.262 Uiso 1 1 calc R . .
H8C H 0.5954 0.328 0.0836 0.262 Uiso 1 1 calc R . .
C9 C 0.6192(4) 0.2448(7) 0.1613(4) 0.095(4) Uani 1 1 d . . .
H9A H 0.6467 0.2204 0.1882 0.143 Uiso 1 1 calc R . .
H9B H 0.6123 0.2091 0.1348 0.143 Uiso 1 1 calc R . .
H9C H 0.5841 0.2538 0.1676 0.143 Uiso 1 1 calc R . .
C10 C 0.6544(6) 0.3768(8) 0.1940(5) 0.119(5) Uani 1 1 d . . .
H10A H 0.6804 0.349 0.2204 0.179 Uiso 1 1 calc R . .
H10B H 0.6197 0.3888 0.2003 0.179 Uiso 1 1 calc R . .
H10C H 0.6715 0.4268 0.1886 0.179 Uiso 1 1 calc R . .
C11 C 0.8663(3) 0.4499(5) 0.2403(3) 0.0470(19) Uani 1 1 d . . .
C12 C 0.8860(4) 0.4604(5) 0.2920(3) 0.059(2) Uani 1 1 d . . .
C13 C 0.8355(10) 0.4908(19) 0.3003(5) 0.31(2) Uani 1 1 d . . .
H13A H 0.8051 0.4517 0.2892 0.468 Uiso 1 1 calc R . .
H13B H 0.8241 0.5415 0.284 0.468 Uiso 1 1 calc R . .
H13C H 0.8436 0.4993 0.3333 0.468 Uiso 1 1 calc R . .
C14 C 0.9279(11) 0.5167(16) 0.3075(5) 0.294(18) Uani 1 1 d . . .
H14A H 0.9174 0.5654 0.2889 0.442 Uiso 1 1 calc R . .
H14B H 0.9628 0.4954 0.3049 0.442 Uiso 1 1 calc R . .
H14C H 0.9332 0.5294 0.3397 0.442 Uiso 1 1 calc R . .
C15 C 0.8935(11) 0.3862(9) 0.3153(4) 0.238(14) Uani 1 1 d . . .
H15A H 0.86 0.3531 0.3022 0.357 Uiso 1 1 calc R . .
H15B H 0.8996 0.3953 0.3479 0.357 Uiso 1 1 calc R . .
H15C H 0.926 0.3586 0.3117 0.357 Uiso 1 1 calc R . .
C16 C 0.9269(3) 0.3928(6) 0.1533(3) 0.049(2) Uani 1 1 d . . .
C17 C 0.9839(4) 0.3584(7) 0.1561(4) 0.075(3) Uani 1 1 d . . .
C18 C 0.9763(5) 0.2781(8) 0.1282(5) 0.118(5) Uani 1 1 d . . .
H18A H 0.9587 0.2381 0.1423 0.177 Uiso 1 1 calc R . .
H18B H 1.013 0.2586 0.1285 0.177 Uiso 1 1 calc R . .
H18C H 0.9525 0.2876 0.0964 0.177 Uiso 1 1 calc R . .
C19 C 1.0111(5) 0.3304(9) 0.2033(4) 0.115(5) Uani 1 1 d . . .
H19A H 0.9878 0.2891 0.2106 0.173 Uiso 1 1 calc R . .
H19B H 1.0156 0.3753 0.2246 0.173 Uiso 1 1 calc R . .
H19C H 1.0479 0.308 0.2062 0.173 Uiso 1 1 calc R . .
C20 C 1.0145(5) 0.4107(9) 0.1371(6) 0.167(8) Uani 1 1 d . . .
H20A H 0.9941 0.4182 0.1043 0.25 Uiso 1 1 calc R . .
H20B H 1.0513 0.3876 0.1409 0.25 Uiso 1 1 calc R . .
H20C H 1.0191 0.4624 0.1528 0.25 Uiso 1 1 calc R . .
C21 C 0.9116(4) 0.6934(5) 0.1626(3) 0.049(2) Uani 1 1 d . . .
C22 C 0.9548(4) 0.7496(6) 0.1945(4) 0.072(3) Uani 1 1 d . . .
C23 C 0.9480(11) 0.7552(19) 0.2354(7) 0.39(3) Uani 1 1 d . . .
H23A H 0.9099 0.7737 0.2315 0.582 Uiso 1 1 calc R . .
H23B H 0.9751 0.7934 0.2546 0.582 Uiso 1 1 calc R . .
H23C H 0.9539 0.7027 0.2503 0.582 Uiso 1 1 calc R . .
C24 C 1.0094(6) 0.7224(12) 0.1991(9) 0.245(14) Uani 1 1 d . . .
H24A H 1.0132 0.7169 0.1687 0.367 Uiso 1 1 calc R . .
H24B H 1.0158 0.6705 0.2147 0.367 Uiso 1 1 calc R . .
H24C H 1.037 0.7611 0.2173 0.367 Uiso 1 1 calc R . .
C25 C 0.9517(12) 0.8270(12) 0.1702(8) 0.35(2) Uani 1 1 d . . .
H25A H 0.9595 0.8183 0.1414 0.522 Uiso 1 1 calc R . .
H25B H 0.9794 0.864 0.1897 0.522 Uiso 1 1 calc R . .
H25C H 0.9141 0.8497 0.1634 0.522 Uiso 1 1 calc R . .
C26 C 0.7648(4) 0.6517(5) 0.1381(3) 0.053(2) Uani 1 1 d . . .
C27 C 0.7185(5) 0.6789(8) 0.1568(4) 0.095(4) Uani 1 1 d . . .
C28 C 0.6752(5) 0.7271(9) 0.1239(5) 0.125(5) Uani 1 1 d . . .
H28A H 0.6611 0.6985 0.0946 0.188 Uiso 1 1 calc R . .
H28B H 0.6912 0.7784 0.1192 0.188 Uiso 1 1 calc R . .
H28C H 0.6444 0.7365 0.136 0.188 Uiso 1 1 calc R . .
C29 C 0.6867(5) 0.5976(9) 0.1623(5) 0.126(5) Uani 1 1 d . . .
H29A H 0.7131 0.5621 0.1843 0.189 Uiso 1 1 calc R . .
H29B H 0.6721 0.5708 0.1325 0.189 Uiso 1 1 calc R . .
H29C H 0.6557 0.6107 0.1735 0.189 Uiso 1 1 calc R . .
C30 C 0.7454(4) 0.7118(8) 0.2039(4) 0.117(5) Uani 1 1 d . . .
H30A H 0.7731 0.6735 0.2223 0.175 Uiso 1 1 calc R . .
H30B H 0.7167 0.721 0.2184 0.175 Uiso 1 1 calc R . .
H30C H 0.764 0.7624 0.2019 0.175 Uiso 1 1 calc R . .
C31 C 0.7965(4) 0.8245(5) 0.0155(3) 0.054(2) Uani 1 1 d . . .
C32 C 0.8013(5) 0.9148(5) 0.0156(4) 0.099(4) Uani 1 1 d . . .
C33 C 0.7568(6) 0.9479(6) -0.0237(4) 0.126(5) Uani 1 1 d . . .
H33A H 0.7571 0.9213 -0.0519 0.189 Uiso 1 1 calc R . .
H33B H 0.7629 1.0054 -0.026 0.189 Uiso 1 1 calc R . .
H33C H 0.7205 0.9393 -0.0194 0.189 Uiso 1 1 calc R . .
C34 C 0.8584(7) 0.9308(9) 0.0072(11) 0.292(18) Uani 1 1 d . . .
H34A H 0.8571 0.9081 -0.0225 0.438 Uiso 1 1 calc R . .
H34B H 0.8889 0.9058 0.0318 0.438 Uiso 1 1 calc R . .
H34C H 0.865 0.9886 0.0071 0.438 Uiso 1 1 calc R . .
C35 C 0.8048(11) 0.9490(7) 0.0583(5) 0.251(15) Uani 1 1 d . . .
H35A H 0.8359 0.9245 0.0826 0.376 Uiso 1 1 calc R . .
H35B H 0.7697 0.9394 0.0645 0.376 Uiso 1 1 calc R . .
H35C H 0.8111 1.0067 0.0575 0.376 Uiso 1 1 calc R . .
C36 C 0.8923(3) 0.6664(4) 0.0115(3) 0.046(2) Uani 1 1 d . . .
C37 C 0.9517(3) 0.6616(6) 0.0113(3) 0.059(2) Uani 1 1 d . . .
C38 C 0.9659(7) 0.5814(11) 0.0096(13) 0.34(2) Uani 1 1 d . . .
H38A H 0.9637 0.5538 0.037 0.513 Uiso 1 1 calc R . .
H38B H 1.0041 0.5775 0.0085 0.513 Uiso 1 1 calc R . .
H38C H 0.9398 0.5565 -0.018 0.513 Uiso 1 1 calc R . .
C39 C 0.9919(5) 0.7016(11) 0.0499(6) 0.168(8) Uani 1 1 d . . .
H39A H 0.9795 0.7565 0.052 0.252 Uiso 1 1 calc R . .
H39B H 1.0286 0.7024 0.0455 0.252 Uiso 1 1 calc R . .
H39C H 0.9948 0.6728 0.0783 0.252 Uiso 1 1 calc R . .
C40 C 0.9550(6) 0.695(2) -0.0304(5) 0.35(2) Uani 1 1 d . . .
H40A H 0.9471 0.7529 -0.031 0.52 Uiso 1 1 calc R . .
H40B H 0.9274 0.6695 -0.0567 0.52 Uiso 1 1 calc R . .
H40C H 0.9926 0.6871 -0.0321 0.52 Uiso 1 1 calc R . .
C41 C 0.7517(5) 0.6998(6) -0.1441(3) 0.067(3) Uani 1 1 d . . .
C42 C 0.7672(6) 0.7477(6) -0.1805(4) 0.092(4) Uani 1 1 d . . .
C43 C 0.7601(7) 0.8344(7) -0.1715(4) 0.126(5) Uani 1 1 d . . .
H43A H 0.77 0.867 -0.1941 0.189 Uiso 1 1 calc R . .
H43B H 0.7845 0.8483 -0.1405 0.189 Uiso 1 1 calc R . .
H43C H 0.721 0.8447 -0.1741 0.189 Uiso 1 1 calc R . .
C44 C 0.8276(7) 0.7300(9) -0.1752(5) 0.134(5) Uani 1 1 d . . .
H44A H 0.8316 0.6733 -0.1814 0.201 Uiso 1 1 calc R . .
H44B H 0.8513 0.7427 -0.1437 0.201 Uiso 1 1 calc R . .
H44C H 0.8391 0.7627 -0.1969 0.201 Uiso 1 1 calc R . .
C45 C 0.7301(7) 0.7218(8) -0.2289(4) 0.138(6) Uani 1 1 d . . .
H45A H 0.7364 0.6651 -0.2334 0.207 Uiso 1 1 calc R . .
H45B H 0.7396 0.7537 -0.252 0.207 Uiso 1 1 calc R . .
H45C H 0.6907 0.7303 -0.2321 0.207 Uiso 1 1 calc R . .
C46 C 0.6496(4) 0.6801(6) -0.0848(4) 0.068(3) Uani 1 1 d . . .
C47 C 0.5973(5) 0.7288(8) -0.0881(7) 0.123(5) Uani 1 1 d . . .
C48 C 0.6009(7) 0.7531(11) -0.0400(8) 0.188(10) Uani 1 1 d . . .
H48A H 0.6346 0.7855 -0.0264 0.282 Uiso 1 1 calc R . .
H48B H 0.6028 0.7051 -0.0213 0.282 Uiso 1 1 calc R . .
H48C H 0.5677 0.7844 -0.0411 0.282 Uiso 1 1 calc R . .
C49 C 0.5462(6) 0.6811(11) -0.1098(11) 0.35(2) Uani 1 1 d . . .
H49A H 0.5445 0.6661 -0.141 0.518 Uiso 1 1 calc R . .
H49B H 0.5131 0.7128 -0.1112 0.518 Uiso 1 1 calc R . .
H49C H 0.5472 0.6327 -0.0916 0.518 Uiso 1 1 calc R . .
C50 C 0.6000(7) 0.8056(10) -0.1134(7) 0.188(9) Uani 1 1 d . . .
H50A H 0.6345 0.8343 -0.0969 0.282 Uiso 1 1 calc R . .
H50B H 0.5676 0.8391 -0.1151 0.282 Uiso 1 1 calc R . .
H50C H 0.5997 0.7929 -0.1445 0.282 Uiso 1 1 calc R . .
C51 C 0.6260(4) 0.4573(6) -0.2017(3) 0.067(3) Uani 1 1 d . . .
C52 C 0.5892(5) 0.4595(7) -0.2523(3) 0.089(3) Uani 1 1 d . . .
C53 C 0.6285(8) 0.4832(16) -0.2790(5) 0.244(13) Uani 1 1 d . . .
H53A H 0.6581 0.4429 -0.274 0.366 Uiso 1 1 calc R . .
H53B H 0.6455 0.5353 -0.2681 0.366 Uiso 1 1 calc R . .
H53C H 0.6072 0.4866 -0.3118 0.366 Uiso 1 1 calc R . .
C54 C 0.5456(7) 0.5191(7) -0.2605(5) 0.192(10) Uani 1 1 d . . .
H54A H 0.52 0.5045 -0.2438 0.288 Uiso 1 1 calc R . .
H54B H 0.5249 0.5219 -0.2934 0.288 Uiso 1 1 calc R . .
H54C H 0.5625 0.5713 -0.2497 0.288 Uiso 1 1 calc R . .
C55 C 0.5619(7) 0.3788(7) -0.2669(5) 0.160(8) Uani 1 1 d . . .
H55A H 0.591 0.3378 -0.2621 0.24 Uiso 1 1 calc R . .
H55B H 0.5393 0.3806 -0.2995 0.24 Uiso 1 1 calc R . .
H55C H 0.5379 0.3658 -0.2486 0.24 Uiso 1 1 calc R . .
C56 C 0.7728(4) 0.4255(5) -0.1390(3) 0.053(2) Uani 1 1 d . . .
C57 C 0.8282(4) 0.4137(6) -0.1495(3) 0.063(2) Uani 1 1 d . . .
C58 C 0.8716(5) 0.4692(7) -0.1170(4) 0.098(4) Uani 1 1 d . . .
H58A H 0.8587 0.5247 -0.1225 0.148 Uiso 1 1 calc R . .
H58B H 0.9074 0.4637 -0.1226 0.148 Uiso 1 1 calc R . .
H58C H 0.8765 0.4548 -0.0851 0.148 Uiso 1 1 calc R . .
C59 C 0.8188(6) 0.4407(8) -0.1985(4) 0.107(4) Uani 1 1 d . . .
H59A H 0.8066 0.4967 -0.202 0.161 Uiso 1 1 calc R . .
H59B H 0.79 0.4073 -0.2197 0.161 Uiso 1 1 calc R . .
H59C H 0.8539 0.4357 -0.2054 0.161 Uiso 1 1 calc R . .
C60 C 0.8477(4) 0.3267(6) -0.1419(4) 0.082(3) Uani 1 1 d . . .
H60A H 0.8536 0.3118 -0.1099 0.123 Uiso 1 1 calc R . .
H60B H 0.8828 0.3208 -0.1485 0.123 Uiso 1 1 calc R . .
H60C H 0.8191 0.292 -0.1624 0.123 Uiso 1 1 calc R . .
C61 C 0.5808(4) 0.3187(6) -0.0870(4) 0.065(3) Uani 1 1 d . . .
C62 C 0.5194(4) 0.3384(8) -0.0955(4) 0.088(3) Uani 1 1 d . . .
C63 C 0.4876(4) 0.2868(11) -0.1368(5) 0.149(7) Uani 1 1 d . . .
H63A H 0.4997 0.3004 -0.163 0.223 Uiso 1 1 calc R . .
H63B H 0.4473 0.2966 -0.1448 0.223 Uiso 1 1 calc R . .
H63C H 0.4954 0.2302 -0.1291 0.223 Uiso 1 1 calc R . .
C64 C 0.5023(5) 0.3200(11) -0.0553(5) 0.151(7) Uani 1 1 d . . .
H64A H 0.4627 0.3338 -0.062 0.226 Uiso 1 1 calc R . .
H64B H 0.5251 0.3511 -0.0288 0.226 Uiso 1 1 calc R . .
H64C H 0.5076 0.2628 -0.0482 0.226 Uiso 1 1 calc R . .
C65 C 0.5096(6) 0.4253(10) -0.1102(7) 0.175(8) Uani 1 1 d . . .
H65A H 0.5218 0.4344 -0.1369 0.262 Uiso 1 1 calc R . .
H65B H 0.5311 0.4599 -0.0849 0.262 Uiso 1 1 calc R . .
H65C H 0.4697 0.4378 -0.1184 0.262 Uiso 1 1 calc R . .
C66 C 0.6629(4) 0.1804(5) -0.1334(3) 0.063(3) Uani 1 1 d . . .
C67 C 0.6555(6) 0.1065(6) -0.1636(4) 0.102(4) Uani 1 1 d . . .
C68 C 0.6983(13) 0.0473(10) -0.1390(5) 0.35(2) Uani 1 1 d . . .
H68A H 0.6942 -0.0012 -0.1576 0.524 Uiso 1 1 calc R . .
H68B H 0.6934 0.0341 -0.1096 0.524 Uiso 1 1 calc R . .
H68C H 0.7357 0.0699 -0.1334 0.524 Uiso 1 1 calc R . .
C69 C 0.5961(10) 0.0759(12) -0.1723(5) 0.259(16) Uani 1 1 d . . .
H69A H 0.5692 0.1165 -0.1891 0.388 Uiso 1 1 calc R . .
H69B H 0.5905 0.0649 -0.1429 0.388 Uiso 1 1 calc R . .
H69C H 0.5904 0.0267 -0.1905 0.388 Uiso 1 1 calc R . .
C70 C 0.6618(5) 0.1269(6) -0.2091(4) 0.093(4) Uani 1 1 d . . .
H70A H 0.6343 0.1679 -0.2244 0.14 Uiso 1 1 calc R . .
H70B H 0.6555 0.0789 -0.2284 0.14 Uiso 1 1 calc R . .
H70C H 0.6996 0.1474 -0.2042 0.14 Uiso 1 1 calc R . .
C71 C 0.6554(4) 0.1049(5) 0.0248(4) 0.061(2) Uani 1 1 d . . .
C72 C 0.6130(4) 0.0403(7) 0.0285(4) 0.083(3) Uani 1 1 d . . .
C73 C 0.5729(8) 0.0833(12) 0.0457(8) 0.235(13) Uani 1 1 d . . .
H73A H 0.593 0.1079 0.0755 0.352 Uiso 1 1 calc R . .
H73B H 0.545 0.0456 0.0494 0.352 Uiso 1 1 calc R . .
H73C H 0.554 0.1251 0.0238 0.352 Uiso 1 1 calc R . .
C74 C 0.6435(7) -0.0234(11) 0.0642(5) 0.185(10) Uani 1 1 d . . .
H74A H 0.6699 -0.0528 0.0529 0.278 Uiso 1 1 calc R . .
H74B H 0.616 -0.0607 0.069 0.278 Uiso 1 1 calc R . .
H74C H 0.6639 0.0028 0.0933 0.278 Uiso 1 1 calc R . .
C75 C 0.5877(5) -0.0007(7) -0.0169(4) 0.105(4) Uani 1 1 d . . .
H75A H 0.6172 -0.028 -0.0254 0.157 Uiso 1 1 calc R . .
H75B H 0.5695 0.039 -0.0404 0.157 Uiso 1 1 calc R . .
H75C H 0.56 -0.0399 -0.0146 0.157 Uiso 1 1 calc R . .
C76 C 0.7950(4) 0.1683(4) 0.0090(4) 0.057(2) Uani 1 1 d D . .
C77A C 0.8475(4) 0.1482(5) 0.0001(5) 0.089(4) Uani 0.293(7) 1 d PDU A 1
H77A H 0.8502 0.1448 -0.0299 0.106 Uiso 0.293(7) 1 calc PR A 1
C78A C 0.8938(11) 0.1344(11) 0.0410(13) 0.151(13) Uani 0.293(7) 1 d PDU A 1
H78A H 0.8849 0.1399 0.0685 0.181 Uiso 0.293(7) 1 calc PR A 1
C79A C 0.9515(12) 0.1137(13) 0.0484(15) 0.209(16) Uani 0.293(7) 1 d PDU A 1
C80A C 0.9729(16) 0.1032(13) 0.0161(16) 0.223(18) Uani 0.293(7) 1 d PDU A 1
H80A H 0.9486 0.1098 -0.0146 0.267 Uiso 0.293(7) 1 calc PR A 1
C81A C 1.0300(18) 0.0826(17) 0.022(2) 0.25(2) Uani 0.293(7) 1 d PDU A 1
H81A H 1.0415 0.0763 -0.0041 0.302 Uiso 0.293(7) 1 calc PR A 1
N82A N 1.0663(16) 0.073(2) 0.063(2) 0.28(2) Uani 0.293(7) 1 d PDU A 1
C83A C 1.0461(17) 0.083(3) 0.095(2) 0.28(2) Uani 0.293(7) 1 d PDU A 1
H83A H 1.0708 0.0759 0.1251 0.333 Uiso 0.293(7) 1 calc PR A 1
C84A C 0.9875(16) 0.104(2) 0.0888(16) 0.249(19) Uani 0.293(7) 1 d PDU A 1
H84A H 0.9762 0.1099 0.1151 0.298 Uiso 0.293(7) 1 calc PR A 1
C77B C 0.8475(4) 0.1482(5) 0.0001(5) 0.089(4) Uani 0.707(7) 1 d PD A 2
H77B H 0.8813 0.1389 0.0246 0.106 Uiso 0.707(7) 1 calc PR A 2
C78B C 0.8454(6) 0.1433(9) -0.0466(6) 0.079(4) Uani 0.707(7) 1 d PD A 2
H78B H 0.8111 0.1563 -0.0697 0.094 Uiso 0.707(7) 1 calc PR A 2
C79B C 0.8920(7) 0.1198(11) -0.0610(6) 0.092(5) Uani 0.707(7) 1 d PD A 2
C80B C 0.9409(8) 0.1005(10) -0.0332(7) 0.104(6) Uani 0.707(7) 1 d PD A 2
H80B H 0.9468 0.1044 -0.0012 0.124 Uiso 0.707(7) 1 calc PR A 2
C81B C 0.9870(9) 0.0736(11) -0.0468(9) 0.130(8) Uani 0.707(7) 1 d PD A 2
H81B H 1.0207 0.0561 -0.0243 0.156 Uiso 0.707(7) 1 calc PR A 2
N82B N 0.9825(10) 0.0733(17) -0.0895(11) 0.187(13) Uani 0.707(7) 1 d PD A 2
C83B C 0.9389(14) 0.1047(14) -0.1163(11) 0.176(14) Uani 0.707(7) 1 d PD A 2
H83B H 0.9379 0.1155 -0.1469 0.211 Uiso 0.707(7) 1 calc PR A 2
C84B C 0.8893(10) 0.1260(12) -0.1038(9) 0.148(10) Uani 0.707(7) 1 d PD A 2
H84B H 0.856 0.1439 -0.1265 0.178 Uiso 0.707(7) 1 calc PR A 2
C91 C 0.8786(4) 0.3759(7) 0.0092(5) 0.113(5) Uani 1 1 d . . .
H91A H 0.8999 0.3907 -0.011 0.169 Uiso 1 1 calc R . .
H91B H 0.8676 0.3196 0.0044 0.169 Uiso 1 1 calc R . .
H91C H 0.9018 0.3841 0.0413 0.169 Uiso 1 1 calc R . .
C92 C 0.8314(6) 0.4229(11) -0.0007(7) 0.171(8) Uani 1 1 d . . .
H92A H 0.8462 0.4782 0.0026 0.206 Uiso 1 1 calc R . .
H92B H 0.8127 0.4151 -0.0341 0.206 Uiso 1 1 calc R . .
C93 C 0.7906(4) 0.4267(5) 0.0154(4) 0.076(3) Uani 1 1 d . . .
H93A H 0.8102 0.4344 0.0487 0.091 Uiso 1 1 calc R . .
H93B H 0.7771 0.3707 0.0125 0.091 Uiso 1 1 calc R . .
N94 N 0.7427(5) 0.4689(8) 0.0083(6) 0.187(7) Uani 1 1 d . . .
H94A H 0.7563 0.5204 0.0126 0.224 Uiso 1 1 calc R . .
H94B H 0.7264 0.4641 -0.023 0.224 Uiso 1 1 calc R . .
C95 C 0.6993(4) 0.4753(6) 0.0212(4) 0.078(3) Uani 1 1 d . . .
H95A H 0.716 0.4785 0.055 0.093 Uiso 1 1 calc R . .
H95B H 0.6828 0.4211 0.0151 0.093 Uiso 1 1 calc R . .
C96 C 0.6541(9) 0.5215(14) 0.0129(12) 0.32(2) Uani 1 1 d . . .
H96A H 0.6707 0.5748 0.0226 0.383 Uiso 1 1 calc R . .
H96B H 0.64 0.5238 -0.0211 0.383 Uiso 1 1 calc R . .
C97 C 0.6073(5) 0.5249(7) 0.0232(5) 0.108(4) Uani 1 1 d . . .
H97A H 0.5857 0.572 0.0086 0.162 Uiso 1 1 calc R . .
H97B H 0.6164 0.5287 0.0566 0.162 Uiso 1 1 calc R . .
H97C H 0.5851 0.4766 0.012 0.162 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 F8 1.912(4) . ?
Cr1 O1 1.927(6) . ?
Cr1 F1 1.934(4) . ?
Cr1 O30 1.945(6) . ?
Cr1 O3 1.952(6) . ?
Cr1 O32 1.970(6) . ?
Cr2 F7 1.931(4) . ?
Cr2 F8 1.938(4) . ?
Cr2 O5 1.946(6) . ?
Cr2 O4 1.948(5) . ?
Cr2 O7 1.957(5) . ?
Cr2 O2 1.970(5) . ?
Cr3 F6 1.926(4) . ?
Cr3 F7 1.941(4) . ?
Cr3 O9 1.957(6) . ?
Cr3 O6 1.960(6) . ?
Cr3 O11 1.967(6) . ?
Cr3 O8 1.984(6) . ?
Cr4 F5 1.931(4) . ?
Cr4 F6 1.935(4) . ?
Cr4 O10 1.947(6) . ?
Cr4 O13 1.953(6) . ?
Cr4 O15 1.956(5) . ?
Cr4 O12 1.965(5) . ?
Cr5 F4 1.920(4) . ?
Cr5 O14 1.948(6) . ?
Cr5 F5 1.954(4) . ?
Cr5 O17 1.963(6) . ?
Cr5 O19 1.964(6) . ?
Cr5 O16 1.967(5) . ?
Cr6 F3 1.941(5) . ?
Cr6 F4 1.944(4) . ?
Cr6 O23 1.954(6) . ?
Cr6 O18 1.956(7) . ?
Cr6 O21 1.970(6) . ?
Cr6 O20 1.973(7) . ?
Cr7 F3 1.937(4) . ?
Cr7 F2 1.950(4) . ?
Cr7 O22 1.952(6) . ?
Cr7 O25 1.971(6) . ?
Cr7 O24 1.974(5) . ?
Cr7 O27 1.978(6) . ?
Cr8 F2 1.909(4) . ?
Cr8 F1 1.935(4) . ?
Cr8 O26 1.947(6) . ?
Cr8 O29 1.949(6) . ?
Cr8 O31 1.951(6) . ?
Cr8 O28 1.955(7) . ?
O1 C1 1.266(10) . ?
O2 C1 1.217(9) . ?
O3 C6 1.242(10) . ?
O4 C6 1.266(10) . ?
O5 C11 1.237(9) . ?
O6 C11 1.262(9) . ?
O7 C16 1.253(9) . ?
O8 C16 1.238(10) . ?
O9 C21 1.258(9) . ?
O10 C21 1.263(10) . ?
O11 C26 1.265(10) . ?
O12 C26 1.253(10) . ?
O13 C31 1.261(10) . ?
O14 C31 1.247(10) . ?
O15 C36 1.243(9) . ?
O16 C36 1.263(9) . ?
O17 C41 1.262(10) . ?
O18 C41 1.249(11) . ?
O19 C46 1.243(10) . ?
O20 C46 1.232(11) . ?
O21 C51 1.269(10) . ?
O22 C51 1.220(10) . ?
O23 C56 1.255(10) . ?
O24 C56 1.250(9) . ?
O25 C66 1.238(10) . ?
O26 C66 1.259(11) . ?
O27 C61 1.254(11) . ?
O28 C61 1.267(11) . ?
O29 C71 1.253(11) . ?
O30 C71 1.240(10) . ?
O31 C76 1.256(11) . ?
O32 C76 1.265(11) . ?
C1 C2 1.554(11) . ?
C2 C5 1.489(12) . ?
C2 C4 1.509(14) . ?
C2 C3 1.529(14) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.560(12) . ?
C7 C8 1.472(14) . ?
C7 C9 1.498(14) . ?
C7 C10 1.545(16) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 C12 1.515(11) . ?
C12 C14 1.381(18) . ?
C12 C15 1.415(16) . ?
C12 C13 1.473(19) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.530(11) . ?
C17 C20 1.416(14) . ?
C17 C19 1.466(14) . ?
C17 C18 1.572(16) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.528(12) . ?
C22 C23 1.332(18) . ?
C22 C24 1.416(18) . ?
C22 C25 1.48(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.532(13) . ?
C27 C28 1.467(17) . ?
C27 C30 1.490(15) . ?
C27 C29 1.616(17) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.516(12) . ?
C32 C35 1.413(19) . ?
C32 C33 1.464(14) . ?
C32 C34 1.57(2) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.509(11) . ?
C37 C38 1.393(19) . ?
C37 C40 1.430(19) . ?
C37 C39 1.451(15) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.531(14) . ?
C42 C43 1.499(15) . ?
C42 C44 1.511(17) . ?
C42 C45 1.540(16) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.529(15) . ?
C47 C49 1.478(19) . ?
C47 C48 1.51(2) . ?
C47 C50 1.51(2) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.532(13) . ?
C52 C54 1.444(17) . ?
C52 C55 1.516(16) . ?
C52 C53 1.54(2) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C57 1.551(12) . ?
C57 C59 1.519(13) . ?
C57 C60 1.528(14) . ?
C57 C58 1.533(13) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C62 1.524(13) . ?
C62 C64 1.473(17) . ?
C62 C65 1.520(19) . ?
C62 C63 1.530(16) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C67 1.522(13) . ?
C67 C68 1.48(2) . ?
C67 C70 1.500(15) . ?
C67 C69 1.53(2) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C72 1.552(12) . ?
C72 C73 1.48(2) . ?
C72 C75 1.501(14) . ?
C72 C74 1.543(19) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 C77A 1.480(13) . ?
C77A C78A 1.43(2) . ?
C77A H77A 0.95 . ?
C78A C79A 1.44(2) . ?
C78A H78A 0.95 . ?
C79A C84A 1.29(3) . ?
C79A C80A 1.29(3) . ?
C80A C81A 1.43(3) . ?
C80A H80A 0.95 . ?
C81A N82A 1.30(3) . ?
C81A H81A 0.95 . ?
N82A C83A 1.25(4) . ?
C83A C84A 1.48(3) . ?
C83A H83A 0.95 . ?
C84A H84A 0.95 . ?
C78B C79B 1.444(19) . ?
C78B H78B 0.95 . ?
C79B C80B 1.29(2) . ?
C79B C84B 1.30(3) . ?
C80B C81B 1.43(2) . ?
C80B H80B 0.95 . ?
C81B N82B 1.28(3) . ?
C81B H81B 0.95 . ?
N82B C83B 1.26(4) . ?
C83B C84B 1.47(3) . ?
C83B H83B 0.95 . ?
C84B H84B 0.95 . ?
C91 C92 1.376(17) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.285(15) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 N94 1.355(15) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
N94 C95 1.289(13) . ?
N94 H94A 0.92 . ?
N94 H94B 0.92 . ?
C95 C96 1.33(2) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.324(18) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?

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
F8 Cr1 O1 92.2(2) . . ?
F8 Cr1 F1 88.42(16) . . ?
O1 Cr1 F1 176.5(3) . . ?
F8 Cr1 O30 178.8(2) . . ?
O1 Cr1 O30 87.7(3) . . ?
F1 Cr1 O30 91.7(2) . . ?
F8 Cr1 O3 90.7(2) . . ?
O1 Cr1 O3 93.6(3) . . ?
F1 Cr1 O3 89.8(2) . . ?
O30 Cr1 O3 88.1(3) . . ?
F8 Cr1 O32 86.44(19) . . ?
O1 Cr1 O32 86.3(3) . . ?
F1 Cr1 O32 90.3(2) . . ?
O30 Cr1 O32 94.8(3) . . ?
O3 Cr1 O32 177.1(2) . . ?
F7 Cr2 F8 87.33(16) . . ?
F7 Cr2 O5 92.3(2) . . ?
F8 Cr2 O5 179.1(2) . . ?
F7 Cr2 O4 89.9(2) . . ?
F8 Cr2 O4 90.9(2) . . ?
O5 Cr2 O4 88.2(2) . . ?
F7 Cr2 O7 92.3(2) . . ?
F8 Cr2 O7 89.34(19) . . ?
O5 Cr2 O7 91.5(2) . . ?
O4 Cr2 O7 177.8(2) . . ?
F7 Cr2 O2 178.0(2) . . ?
F8 Cr2 O2 91.9(2) . . ?
O5 Cr2 O2 88.5(2) . . ?
O4 Cr2 O2 92.0(2) . . ?
O7 Cr2 O2 85.8(2) . . ?
F6 Cr3 F7 89.24(17) . . ?
F6 Cr3 O9 90.8(2) . . ?
F7 Cr3 O9 179.4(2) . . ?
F6 Cr3 O6 178.2(2) . . ?
F7 Cr3 O6 92.2(2) . . ?
O9 Cr3 O6 87.8(2) . . ?
F6 Cr3 O11 91.8(2) . . ?
F7 Cr3 O11 88.6(2) . . ?
O9 Cr3 O11 91.9(2) . . ?
O6 Cr3 O11 89.3(2) . . ?
F6 Cr3 O8 89.3(2) . . ?
F7 Cr3 O8 90.98(19) . . ?
O9 Cr3 O8 88.5(2) . . ?
O6 Cr3 O8 89.7(2) . . ?
O11 Cr3 O8 178.9(2) . . ?
F5 Cr4 F6 87.88(17) . . ?
F5 Cr4 O10 177.9(2) . . ?
F6 Cr4 O10 94.2(2) . . ?
F5 Cr4 O13 90.8(2) . . ?
F6 Cr4 O13 178.3(2) . . ?
O10 Cr4 O13 87.1(3) . . ?
F5 Cr4 O15 92.68(19) . . ?
F6 Cr4 O15 89.52(19) . . ?
O10 Cr4 O15 87.1(2) . . ?
O13 Cr4 O15 91.6(2) . . ?
F5 Cr4 O12 89.6(2) . . ?
F6 Cr4 O12 89.5(2) . . ?
O10 Cr4 O12 90.7(2) . . ?
O13 Cr4 O12 89.4(2) . . ?
O15 Cr4 O12 177.5(2) . . ?
F4 Cr5 O14 179.1(3) . . ?
F4 Cr5 F5 87.26(17) . . ?
O14 Cr5 F5 93.4(2) . . ?
F4 Cr5 O17 91.4(2) . . ?
O14 Cr5 O17 87.9(3) . . ?
F5 Cr5 O17 177.2(2) . . ?
F4 Cr5 O19 92.2(2) . . ?
O14 Cr5 O19 88.4(2) . . ?
F5 Cr5 O19 89.9(2) . . ?
O17 Cr5 O19 92.6(3) . . ?
F4 Cr5 O16 89.0(2) . . ?
O14 Cr5 O16 90.4(3) . . ?
F5 Cr5 O16 89.6(2) . . ?
O17 Cr5 O16 87.9(2) . . ?
O19 Cr5 O16 178.7(3) . . ?
F3 Cr6 F4 86.27(18) . . ?
F3 Cr6 O23 92.6(2) . . ?
F4 Cr6 O23 88.7(2) . . ?
F3 Cr6 O18 179.3(3) . . ?
F4 Cr6 O18 93.4(2) . . ?
O23 Cr6 O18 86.9(3) . . ?
F3 Cr6 O21 90.9(2) . . ?
F4 Cr6 O21 177.2(2) . . ?
O23 Cr6 O21 91.3(3) . . ?
O18 Cr6 O21 89.4(3) . . ?
F3 Cr6 O20 90.2(3) . . ?
F4 Cr6 O20 90.6(2) . . ?
O23 Cr6 O20 177.0(3) . . ?
O18 Cr6 O20 90.3(3) . . ?
O21 Cr6 O20 89.6(3) . . ?
F3 Cr7 F2 86.81(18) . . ?
F3 Cr7 O22 93.3(2) . . ?
F2 Cr7 O22 178.4(2) . . ?
F3 Cr7 O25 178.4(2) . . ?
F2 Cr7 O25 91.7(2) . . ?
O22 Cr7 O25 88.1(2) . . ?
F3 Cr7 O24 91.3(2) . . ?
F2 Cr7 O24 89.46(19) . . ?
O22 Cr7 O24 92.1(2) . . ?
O25 Cr7 O24 88.0(2) . . ?
F3 Cr7 O27 88.5(2) . . ?
F2 Cr7 O27 90.3(2) . . ?
O22 Cr7 O27 88.1(3) . . ?
O25 Cr7 O27 92.3(2) . . ?
O24 Cr7 O27 179.7(3) . . ?
F2 Cr8 F1 89.15(17) . . ?
F2 Cr8 O26 94.3(2) . . ?
F1 Cr8 O26 176.1(2) . . ?
F2 Cr8 O29 178.4(3) . . ?
F1 Cr8 O29 90.6(2) . . ?
O26 Cr8 O29 86.1(3) . . ?
F2 Cr8 O31 86.6(2) . . ?
F1 Cr8 O31 91.3(2) . . ?
O26 Cr8 O31 87.1(3) . . ?
O29 Cr8 O31 94.9(3) . . ?
F2 Cr8 O28 90.2(2) . . ?
F1 Cr8 O28 89.8(2) . . ?
O26 Cr8 O28 92.0(3) . . ?
O29 Cr8 O28 88.3(3) . . ?
O31 Cr8 O28 176.6(3) . . ?
Cr1 F1 Cr8 123.8(2) . . ?
Cr8 F2 Cr7 121.9(2) . . ?
Cr7 F3 Cr6 121.1(2) . . ?
Cr5 F4 Cr6 122.3(2) . . ?
Cr4 F5 Cr5 121.4(2) . . ?
Cr3 F6 Cr4 121.76(19) . . ?
Cr2 F7 Cr3 122.3(2) . . ?
Cr1 F8 Cr2 124.0(2) . . ?
C1 O1 Cr1 134.4(5) . . ?
C1 O2 Cr2 134.5(5) . . ?
C6 O3 Cr1 134.5(5) . . ?
C6 O4 Cr2 132.8(5) . . ?
C11 O5 Cr2 132.2(5) . . ?
C11 O6 Cr3 136.3(5) . . ?
C16 O7 Cr2 136.3(5) . . ?
C16 O8 Cr3 130.5(5) . . ?
C21 O9 Cr3 127.7(6) . . ?
C21 O10 Cr4 133.0(5) . . ?
C26 O11 Cr3 134.7(6) . . ?
C26 O12 Cr4 127.5(5) . . ?
C31 O13 Cr4 129.7(5) . . ?
C31 O14 Cr5 134.6(6) . . ?
C36 O15 Cr4 135.4(5) . . ?
C36 O16 Cr5 129.1(5) . . ?
C41 O17 Cr5 132.5(6) . . ?
C41 O18 Cr6 135.3(6) . . ?
C46 O19 Cr5 135.0(6) . . ?
C46 O20 Cr6 129.9(6) . . ?
C51 O21 Cr6 127.7(6) . . ?
C51 O22 Cr7 135.2(6) . . ?
C56 O23 Cr6 135.5(6) . . ?
C56 O24 Cr7 128.3(5) . . ?
C66 O25 Cr7 129.6(6) . . ?
C66 O26 Cr8 134.0(6) . . ?
C61 O27 Cr7 135.9(6) . . ?
C61 O28 Cr8 128.3(6) . . ?
C71 O29 Cr8 133.0(6) . . ?
C71 O30 Cr1 134.2(6) . . ?
C76 O31 Cr8 133.9(6) . . ?
C76 O32 Cr1 132.4(6) . . ?
O2 C1 O1 125.8(7) . . ?
O2 C1 C2 118.8(8) . . ?
O1 C1 C2 115.4(7) . . ?
C5 C2 C4 112.5(9) . . ?
C5 C2 C3 109.0(8) . . ?
C4 C2 C3 110.7(10) . . ?
C5 C2 C1 110.7(7) . . ?
C4 C2 C1 107.4(8) . . ?
C3 C2 C1 106.3(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 127.0(8) . . ?
O3 C6 C7 115.5(9) . . ?
O4 C6 C7 117.5(9) . . ?
C8 C7 C9 111.5(11) . . ?
C8 C7 C10 111.3(12) . . ?
C9 C7 C10 108.5(9) . . ?
C8 C7 C6 107.2(8) . . ?
C9 C7 C6 108.7(8) . . ?
C10 C7 C6 109.6(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 124.2(8) . . ?
O5 C11 C12 119.5(8) . . ?
O6 C11 C12 116.2(7) . . ?
C14 C12 C15 117.6(14) . . ?
C14 C12 C13 108.3(17) . . ?
C15 C12 C13 101.1(15) . . ?
C14 C12 C11 113.1(9) . . ?
C15 C12 C11 112.0(9) . . ?
C13 C12 C11 102.7(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.4 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 125.8(7) . . ?
O8 C16 C17 118.8(8) . . ?
O7 C16 C17 115.5(8) . . ?
C20 C17 C19 117.9(11) . . ?
C20 C17 C16 112.1(9) . . ?
C19 C17 C16 107.7(8) . . ?
C20 C17 C18 106.6(11) . . ?
C19 C17 C18 101.7(10) . . ?
C16 C17 C18 110.3(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 O10 126.1(7) . . ?
O9 C21 C22 116.3(8) . . ?
O10 C21 C22 117.6(8) . . ?
C23 C22 C24 110.6(18) . . ?
C23 C22 C25 114.5(19) . . ?
C24 C22 C25 102.7(17) . . ?
C23 C22 C21 111.4(10) . . ?
C24 C22 C21 109.5(9) . . ?
C25 C22 C21 107.7(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 125.7(7) . . ?
O12 C26 C27 117.1(9) . . ?
O11 C26 C27 117.2(9) . . ?
C28 C27 C30 117.9(11) . . ?
C28 C27 C26 113.1(10) . . ?
C30 C27 C26 108.4(10) . . ?
C28 C27 C29 104.5(11) . . ?
C30 C27 C29 106.9(10) . . ?
C26 C27 C29 104.9(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.4 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 125.1(8) . . ?
O14 C31 C32 117.0(9) . . ?
O13 C31 C32 117.4(9) . . ?
C35 C32 C33 114.4(13) . . ?
C35 C32 C31 112.6(11) . . ?
C33 C32 C31 109.6(9) . . ?
C35 C32 C34 107.8(16) . . ?
C33 C32 C34 107.5(14) . . ?
C31 C32 C34 104.3(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.4 . . ?
C32 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O15 C36 O16 125.5(7) . . ?
O15 C36 C37 117.2(8) . . ?
O16 C36 C37 117.3(7) . . ?
C38 C37 C40 104.9(18) . . ?
C38 C37 C39 110.8(15) . . ?
C40 C37 C39 108.9(15) . . ?
C38 C37 C36 108.7(10) . . ?
C40 C37 C36 109.6(9) . . ?
C39 C37 C36 113.6(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O17 123.8(8) . . ?
O18 C41 C42 121.0(9) . . ?
O17 C41 C42 115.2(9) . . ?
C43 C42 C44 110.3(12) . . ?
C43 C42 C41 107.2(10) . . ?
C44 C42 C41 108.1(9) . . ?
C43 C42 C45 112.3(10) . . ?
C44 C42 C45 108.9(12) . . ?
C41 C42 C45 110.0(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.4 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 127.3(8) . . ?
O20 C46 C47 117.7(9) . . ?
O19 C46 C47 115.0(9) . . ?
C49 C47 C48 110.6(19) . . ?
C49 C47 C50 113.9(17) . . ?
C48 C47 C50 106.2(14) . . ?
C49 C47 C46 110.5(11) . . ?
C48 C47 C46 107.8(12) . . ?
C50 C47 C46 107.5(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 127.2(8) . . ?
O22 C51 C52 118.1(8) . . ?
O21 C51 C52 114.8(8) . . ?
C54 C52 C55 108.4(11) . . ?
C54 C52 C51 111.6(10) . . ?
C55 C52 C51 110.2(9) . . ?
C54 C52 C53 108.6(14) . . ?
C55 C52 C53 112.5(14) . . ?
C51 C52 C53 105.4(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 125.8(8) . . ?
O24 C56 C57 117.7(8) . . ?
O23 C56 C57 116.5(8) . . ?
C59 C57 C60 111.9(8) . . ?
C59 C57 C58 108.3(9) . . ?
C60 C57 C58 110.5(9) . . ?
C59 C57 C56 108.3(8) . . ?
C60 C57 C56 110.9(7) . . ?
C58 C57 C56 106.7(8) . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O27 C61 O28 125.3(9) . . ?
O27 C61 C62 116.3(10) . . ?
O28 C61 C62 118.3(10) . . ?
C64 C62 C65 112.8(13) . . ?
C64 C62 C61 112.0(10) . . ?
C65 C62 C61 108.3(10) . . ?
C64 C62 C63 111.3(12) . . ?
C65 C62 C63 107.6(13) . . ?
C61 C62 C63 104.4(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.4 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O25 C66 O26 125.6(9) . . ?
O25 C66 C67 119.4(9) . . ?
O26 C66 C67 114.9(9) . . ?
C68 C67 C70 110.4(15) . . ?
C68 C67 C66 107.9(10) . . ?
C70 C67 C66 110.9(9) . . ?
C68 C67 C69 112.2(16) . . ?
C70 C67 C69 108.2(11) . . ?
C66 C67 C69 107.2(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.4 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O30 C71 O29 126.7(8) . . ?
O30 C71 C72 117.8(9) . . ?
O29 C71 C72 115.5(9) . . ?
C73 C72 C75 115.2(12) . . ?
C73 C72 C74 108.8(13) . . ?
C75 C72 C74 108.0(11) . . ?
C73 C72 C71 105.0(10) . . ?
C75 C72 C71 110.0(8) . . ?
C74 C72 C71 109.7(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 126.0(8) . . ?
O31 C76 C77A 116.9(10) . . ?
O32 C76 C77A 117.1(10) . . ?
C78A C77A C76 113.5(17) . . ?
C78A C77A H77A 123.1 . . ?
C76 C77A H77A 123.3 . . ?
C77A C78A C79A 132(3) . . ?
C77A C78A H78A 114 . . ?
C79A C78A H78A 113.8 . . ?
C84A C79A C80A 113(3) . . ?
C84A C79A C78A 123(3) . . ?
C80A C79A C78A 125(3) . . ?
C79A C80A C81A 126(3) . . ?
C79A C80A H80A 116 . . ?
C81A C80A H80A 117.8 . . ?
N82A C81A C80A 121(3) . . ?
N82A C81A H81A 120.2 . . ?
C80A C81A H81A 118.7 . . ?
C83A N82A C81A 113(3) . . ?
N82A C83A C84A 126(4) . . ?
N82A C83A H83A 115.9 . . ?
C84A C83A H83A 117.9 . . ?
C79A C84A C83A 121(3) . . ?
C79A C84A H84A 120.2 . . ?
C83A C84A H84A 119.1 . . ?
C79B C78B H78B 117.9 . . ?
C80B C79B C84B 114.1(18) . . ?
C80B C79B C78B 124.4(17) . . ?
C84B C79B C78B 121.0(19) . . ?
C79B C80B C81B 125(2) . . ?
C79B C80B H80B 117.3 . . ?
C81B C80B H80B 117.3 . . ?
N82B C81B C80B 120(2) . . ?
N82B C81B H81B 120.1 . . ?
C80B C81B H81B 120.3 . . ?
C83B N82B C81B 116(2) . . ?
N82B C83B C84B 125(3) . . ?
N82B C83B H83B 117.6 . . ?
C84B C83B H83B 117.8 . . ?
C79B C84B C83B 119(3) . . ?
C79B C84B H84B 120.4 . . ?
C83B C84B H84B 120.8 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C91 133.6(18) . . ?
C93 C92 H92A 103.8 . . ?
C91 C92 H92A 103.8 . . ?
C93 C92 H92B 103.8 . . ?
C91 C92 H92B 103.8 . . ?
H92A C92 H92B 105.4 . . ?
C92 C93 N94 138.7(14) . . ?
C92 C93 H93A 102.4 . . ?
N94 C93 H93A 102.4 . . ?
C92 C93 H93B 102.5 . . ?
N94 C93 H93B 102.4 . . ?
H93A C93 H93B 104.9 . . ?
C95 N94 C93 143.1(16) . . ?
C95 N94 H94A 101.2 . . ?
C93 N94 H94A 101.2 . . ?
C95 N94 H94B 101.2 . . ?
C93 N94 H94B 101.2 . . ?
H94A N94 H94B 104.5 . . ?
N94 C95 C96 138.8(17) . . ?
N94 C95 H95A 102.4 . . ?
C96 C95 H95A 102.4 . . ?
N94 C95 H95B 102.4 . . ?
C96 C95 H95B 102.4 . . ?
H95A C95 H95B 104.9 . . ?
C97 C96 C95 139(3) . . ?
C97 C96 H96A 102.3 . . ?
C95 C96 H96A 102.3 . . ?
C97 C96 H96B 102.2 . . ?
C95 C96 H96B 102.3 . . ?
H96A C96 H96B 104.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1424324'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-09-28T16:04:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC4H3N2)]'
_chemical_formula_sum            'C86 H154 Cr7 F8 N3 Ni O32'
_chemical_formula_weight         2316.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   25.4134(6)
_cell_length_b                   16.6467(4)
_cell_length_c                   31.7318(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.992(2)
_cell_angle_gamma                90
_cell_volume                     12693.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18092
_cell_measurement_theta_min      2.952
_cell_measurement_theta_max      28.274

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             4860.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.75495
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.3705
_diffrn_orient_matrix_ub_11      0.0148859
_diffrn_orient_matrix_ub_12      0.0107514
_diffrn_orient_matrix_ub_13      0.0221571
_diffrn_orient_matrix_ub_21      0.0397601
_diffrn_orient_matrix_ub_22      -0.0060821
_diffrn_orient_matrix_ub_23      -0.0079388
_diffrn_orient_matrix_ub_31      0.0036582
_diffrn_orient_matrix_ub_32      0.026811
_diffrn_orient_matrix_ub_33      -0.0022142
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_number            50027
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         22.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.679
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_number_total             15586
_reflns_number_gt                11560
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains solvent accessible voids. 
However, the location of descrete solvent molecules could not be determined. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1243P)²+119.9747P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15586
_refine_ls_number_parameters     1222
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1296
_refine_ls_wR_factor_ref         0.3419
_refine_ls_wR_factor_gt          0.3263
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1599(6) 0.3308(10) 0.3729(5) 0.087(5) Uani 1 d . .
C2 C 0.1545(7) 0.4051(9) 0.3438(4) 0.117(6) Uani 1 d . .
C3 C 0.0994(11) 0.4412(17) 0.3391(9) 0.308(17) Uani 1 d . .
H3A H 0.0921 0.4369 0.3668 0.462 Uiso 1 calc . .
H3B H 0.071 0.4132 0.3163 0.462 Uiso 1 calc . .
H3C H 0.0995 0.4967 0.331 0.462 Uiso 1 calc . .
C4 C 0.1558(10) 0.3810(12) 0.2996(5) 0.174(10) Uani 1 d . .
H4A H 0.127 0.3424 0.2869 0.261 Uiso 1 calc . .
H4B H 0.1913 0.3575 0.3025 0.261 Uiso 1 calc . .
H4C H 0.1501 0.4273 0.2806 0.261 Uiso 1 calc . .
C5 C 0.1984(13) 0.4611(13) 0.3648(6) 0.283(18) Uani 1 d . .
H5A H 0.1827 0.5089 0.3728 0.425 Uiso 1 calc . .
H5B H 0.218 0.4746 0.3445 0.425 Uiso 1 calc . .
H5C H 0.2238 0.4371 0.3912 0.425 Uiso 1 calc . .
C6 C 0.0784(6) 0.1881(11) 0.4172(7) 0.090(5) Uani 1 d . .
C7 C 0.0161(6) 0.1687(12) 0.4062(6) 0.129(6) Uani 1 d . .
C8 C 0.0006(8) 0.1780(17) 0.4470(7) 0.185(10) Uani 1 d . .
H8A H 0.0007 0.2339 0.4543 0.277 Uiso 1 calc . .
H8B H 0.027 0.1499 0.4712 0.277 Uiso 1 calc . .
H8C H -0.0358 0.1561 0.442 0.277 Uiso 1 calc . .
C9 C 0.0035(9) 0.0846(13) 0.3898(10) 0.208(11) Uani 1 d . .
H9A H -0.0359 0.0785 0.3758 0.312 Uiso 1 calc . .
H9B H 0.0161 0.0481 0.4145 0.312 Uiso 1 calc . .
H9C H 0.0222 0.073 0.3686 0.312 Uiso 1 calc . .
C10 C -0.0134(7) 0.2227(16) 0.3696(8) 0.214(13) Uani 1 d . .
H10A H -0.0135 0.2762 0.381 0.322 Uiso 1 calc . .
H10B H -0.0511 0.2046 0.3564 0.322 Uiso 1 calc . .
H10C H 0.0049 0.2228 0.3475 0.322 Uiso 1 calc . .
C11 C 0.1289(6) 0.0544(10) 0.3063(4) 0.078(4) Uani 1 d . .
C12 C 0.0926(7) 0.0525(9) 0.2590(5) 0.116(6) Uani 1 d . .
C13 C 0.0556(12) -0.0174(13) 0.2478(8) 0.273(18) Uani 1 d . .
H13A H 0.0256 -0.007 0.2208 0.409 Uiso 1 calc . .
H13B H 0.0409 -0.0276 0.2716 0.409 Uiso 1 calc . .
H13C H 0.0762 -0.0635 0.2438 0.409 Uiso 1 calc . .
C14 C 0.1315(10) 0.044(2) 0.2331(7) 0.289(17) Uani 1 d . .
H14A H 0.1643 0.0755 0.2469 0.433 Uiso 1 calc . .
H14B H 0.1137 0.063 0.2032 0.433 Uiso 1 calc . .
H14C H 0.1416 -0.0112 0.2324 0.433 Uiso 1 calc . .
C15 C 0.0616(12) 0.1271(12) 0.2454(8) 0.263(17) Uani 1 d . .
H15A H 0.0422 0.1258 0.2139 0.394 Uiso 1 calc . .
H15B H 0.0869 0.1717 0.2523 0.394 Uiso 1 calc . .
H15C H 0.0352 0.1329 0.2611 0.394 Uiso 1 calc . .
C16 C 0.2715(6) 0.0914(10) 0.3665(4) 0.069(4) Uani 1 d . .
C17 C 0.3209(6) 0.1065(10) 0.3512(4) 0.094(4) Uani 1 d . .
C18 C 0.3679(8) 0.0507(14) 0.3742(8) 0.176(10) Uani 1 d . .
H18A H 0.3981 0.0808 0.394 0.264 Uiso 1 calc . .
H18B H 0.3804 0.0241 0.3523 0.264 Uiso 1 calc . .
H18C H 0.3553 0.0114 0.3909 0.264 Uiso 1 calc . .
C19 C 0.3044(9) 0.0860(16) 0.3027(5) 0.184(11) Uani 1 d . .
H19A H 0.2848 0.0358 0.2975 0.276 Uiso 1 calc . .
H19B H 0.3371 0.0817 0.294 0.276 Uiso 1 calc . .
H19C H 0.2807 0.1275 0.2856 0.276 Uiso 1 calc . .
C20 C 0.3408(9) 0.1889(11) 0.3596(9) 0.175(10) Uani 1 d . .
H20A H 0.3136 0.2246 0.3407 0.263 Uiso 1 calc . .
H20B H 0.3752 0.1941 0.3534 0.263 Uiso 1 calc . .
H20C H 0.3467 0.2022 0.3903 0.263 Uiso 1 calc . .
C21 C 0.2509(9) -0.1900(10) 0.3628(5) 0.094(5) Uani 1 d . .
C22 C 0.2658(10) -0.2368(10) 0.3257(6) 0.136(7) Uani 1 d . .
C23 C 0.3272(10) -0.232(2) 0.3343(10) 0.263(15) Uani 1 d . .
H23A H 0.3437 -0.1964 0.3588 0.394 Uiso 1 calc . .
H23B H 0.3341 -0.2124 0.3081 0.394 Uiso 1 calc . .
H23C H 0.3432 -0.2847 0.3414 0.394 Uiso 1 calc . .
C24 C 0.2393(14) -0.2014(15) 0.2812(6) 0.244(15) Uani 1 d . .
H24A H 0.2515 -0.2295 0.2597 0.366 Uiso 1 calc . .
H24B H 0.2495 -0.1458 0.2817 0.366 Uiso 1 calc . .
H24C H 0.1996 -0.2058 0.2733 0.366 Uiso 1 calc . .
C25 C 0.2510(14) -0.3185(11) 0.3316(7) 0.217(13) Uani 1 d . .
H25A H 0.2112 -0.3229 0.3233 0.326 Uiso 1 calc . .
H25B H 0.2676 -0.3338 0.3623 0.326 Uiso 1 calc . .
H25C H 0.2642 -0.3534 0.3131 0.326 Uiso 1 calc . .
C26 C 0.1494(7) -0.1663(10) 0.4197(7) 0.100(5) Uani 1 d . .
C27 C 0.0944(8) -0.2100(12) 0.4188(8) 0.174(9) Uani 1 d . .
C28 C 0.0474(9) -0.1521(16) 0.4041(14) 0.32(2) Uani 1 d . .
H28A H 0.0459 -0.1211 0.4292 0.484 Uiso 1 calc . .
H28B H 0.0131 -0.181 0.3917 0.484 Uiso 1 calc . .
H28C H 0.0528 -0.1169 0.3819 0.484 Uiso 1 calc . .
C29 C 0.0860(13) -0.272(2) 0.3838(11) 0.308(18) Uani 1 d . .
H29A H 0.0539 -0.2584 0.3589 0.463 Uiso 1 calc . .
H29B H 0.0804 -0.3231 0.3956 0.463 Uiso 1 calc . .
H29C H 0.1182 -0.2742 0.3744 0.463 Uiso 1 calc . .
C30 C 0.0982(11) -0.2455(19) 0.4615(9) 0.265(16) Uani 1 d . .
H30A H 0.0939 -0.3027 0.4583 0.397 Uiso 1 calc . .
H30B H 0.0694 -0.224 0.4716 0.397 Uiso 1 calc . .
H30C H 0.1339 -0.2333 0.4829 0.397 Uiso 1 calc . .
C31 C 0.2982(6) -0.3203(7) 0.5151(5) 0.064(3) Uani 1 d . .
C32 C 0.2996(8) -0.4095(9) 0.5123(4) 0.118(6) Uani 1 d . .
C33 C 0.3414(12) -0.4302(13) 0.4897(9) 0.226(12) Uani 1 d . .
H33A H 0.3783 -0.4209 0.5098 0.338 Uiso 1 calc . .
H33B H 0.3351 -0.3973 0.4636 0.338 Uiso 1 calc . .
H33C H 0.3375 -0.4858 0.4811 0.338 Uiso 1 calc . .
C34 C 0.2458(10) -0.4379(12) 0.4813(7) 0.211(12) Uani 1 d . .
H34A H 0.2203 -0.4469 0.4975 0.317 Uiso 1 calc . .
H34B H 0.2514 -0.4872 0.4676 0.317 Uiso 1 calc . .
H34C H 0.2307 -0.3982 0.4587 0.317 Uiso 1 calc . .
C35 C 0.3137(10) -0.4464(8) 0.5560(5) 0.148(9) Uani 1 d . .
H35A H 0.3472 -0.4227 0.5755 0.222 Uiso 1 calc . .
H35B H 0.3193 -0.503 0.5534 0.222 Uiso 1 calc . .
H35C H 0.2839 -0.4379 0.5679 0.222 Uiso 1 calc . .
C36 C 0.3896(5) -0.1612(7) 0.5082(4) 0.055(3) Uani 1 d . .
C37 C 0.4474(6) -0.1593(10) 0.5046(5) 0.094(5) Uani 1 d . .
C38 C 0.4523(10) -0.2289(16) 0.4760(10) 0.247(14) Uani 1 d . .
H38A H 0.4822 -0.2633 0.4926 0.37 Uiso 1 calc . .
H38B H 0.4598 -0.2093 0.45 0.37 Uiso 1 calc . .
H38C H 0.4181 -0.2588 0.467 0.37 Uiso 1 calc . .
C39 C 0.4531(10) -0.0891(15) 0.4782(10) 0.224(13) Uani 1 d . .
H39A H 0.485 -0.0961 0.4686 0.336 Uiso 1 calc . .
H39B H 0.4578 -0.0415 0.4961 0.336 Uiso 1 calc . .
H39C H 0.4203 -0.084 0.4526 0.336 Uiso 1 calc . .
C40 C 0.4902(7) -0.168(2) 0.5468(6) 0.236(15) Uani 1 d . .
H40A H 0.5234 -0.1882 0.5424 0.354 Uiso 1 calc . .
H40B H 0.478 -0.2047 0.5651 0.354 Uiso 1 calc . .
H40C H 0.4978 -0.1166 0.5614 0.354 Uiso 1 calc . .
C41 C 0.4120(6) -0.1949(9) 0.6598(4) 0.063(3) Uani 1 d . .
C42 C 0.4557(6) -0.2487(8) 0.6886(4) 0.084(4) Uani 1 d . .
C43 C 0.4385(12) -0.3330(10) 0.6785(10) 0.279(18) Uani 1 d . .
H43A H 0.4061 -0.3351 0.6524 0.418 Uiso 1 calc . .
H43B H 0.4298 -0.356 0.7032 0.418 Uiso 1 calc . .
H43C H 0.4682 -0.3627 0.6734 0.418 Uiso 1 calc . .
C44 C 0.5065(8) -0.2396(19) 0.6767(9) 0.254(15) Uani 1 d . .
H44A H 0.5312 -0.2026 0.6969 0.381 Uiso 1 calc . .
H44B H 0.497 -0.2194 0.6468 0.381 Uiso 1 calc . .
H44C H 0.5245 -0.2908 0.6786 0.381 Uiso 1 calc . .
C45 C 0.4650(13) -0.2319(17) 0.7352(5) 0.253(16) Uani 1 d . .
H45A H 0.4471 -0.2723 0.7474 0.38 Uiso 1 calc . .
H45B H 0.4499 -0.1801 0.7381 0.38 Uiso 1 calc . .
H45C H 0.5043 -0.2321 0.7511 0.38 Uiso 1 calc . .
C46 C 0.2651(5) -0.1549(8) 0.6348(4) 0.056(3) Uani 1 d . .
C47 C 0.2195(6) -0.1832(10) 0.6517(5) 0.104(5) Uani 1 d . .
C48 C 0.1853(9) -0.1117(13) 0.6582(8) 0.178(9) Uani 1 d . .
H48A H 0.1624 -0.0922 0.6296 0.268 Uiso 1 calc . .
H48B H 0.2098 -0.0698 0.6738 0.268 Uiso 1 calc . .
H48C H 0.1621 -0.1283 0.6752 0.268 Uiso 1 calc . .
C49 C 0.2442(8) -0.2149(15) 0.6974(6) 0.173(11) Uani 1 d . .
H49A H 0.2154 -0.2233 0.7104 0.26 Uiso 1 calc . .
H49B H 0.2707 -0.177 0.7151 0.26 Uiso 1 calc . .
H49C H 0.2625 -0.2649 0.6964 0.26 Uiso 1 calc . .
C50 C 0.1798(8) -0.2352(13) 0.6198(6) 0.158(9) Uani 1 d . .
H50A H 0.1641 -0.207 0.5921 0.237 Uiso 1 calc . .
H50B H 0.1507 -0.2502 0.6313 0.237 Uiso 1 calc . .
H50C H 0.1985 -0.2826 0.6148 0.237 Uiso 1 calc . .
C51 C 0.3656(5) 0.0496(9) 0.7361(4) 0.058(3) Uani 1 d . .
C52 C 0.3805(6) 0.0403(8) 0.7858(4) 0.074(4) Uani 1 d . .
C53 C 0.3295(9) 0.0105(19) 0.7942(7) 0.225(13) Uani 1 d . .
H53A H 0.3161 0.0508 0.8098 0.338 Uiso 1 calc . .
H53B H 0.3381 -0.0376 0.8118 0.338 Uiso 1 calc . .
H53C H 0.3013 -0.0009 0.7662 0.338 Uiso 1 calc . .
C54 C 0.4236(10) -0.0216(13) 0.8016(6) 0.191(12) Uani 1 d . .
H54A H 0.4593 0.0011 0.8043 0.286 Uiso 1 calc . .
H54B H 0.4159 -0.0652 0.7807 0.286 Uiso 1 calc . .
H54C H 0.4238 -0.041 0.8302 0.286 Uiso 1 calc . .
C55 C 0.3963(11) 0.1165(10) 0.8085(5) 0.179(11) Uani 1 d . .
H55A H 0.4154 0.1484 0.7929 0.269 Uiso 1 calc . .
H55B H 0.4203 0.1071 0.8384 0.269 Uiso 1 calc . .
H55C H 0.3635 0.1444 0.8092 0.269 Uiso 1 calc . .
C56 C 0.4258(5) 0.1055(8) 0.6526(4) 0.052(3) Uani 1 d . .
C57 C 0.4838(5) 0.1371(9) 0.6554(4) 0.083(4) Uani 1 d . .
C58 C 0.5161(7) 0.0768(11) 0.6399(8) 0.159(9) Uani 1 d . .
H58A H 0.5437 0.1035 0.6303 0.238 Uiso 1 calc . .
H58B H 0.4915 0.0471 0.6154 0.238 Uiso 1 calc . .
H58C H 0.5341 0.0407 0.6638 0.238 Uiso 1 calc . .
C59 C 0.5113(7) 0.1543(16) 0.7035(5) 0.175(11) Uani 1 d . .
H59A H 0.4841 0.1729 0.7163 0.262 Uiso 1 calc . .
H59B H 0.5391 0.195 0.7068 0.262 Uiso 1 calc . .
H59C H 0.5285 0.1063 0.7184 0.262 Uiso 1 calc . .
C60 C 0.4805(8) 0.2109(11) 0.6293(7) 0.148(8) Uani 1 d . .
H60A H 0.4643 0.253 0.6417 0.222 Uiso 1 calc . .
H60B H 0.4579 0.2013 0.599 0.222 Uiso 1 calc . .
H60C H 0.5172 0.2264 0.6301 0.222 Uiso 1 calc . .
C61 C 0.3202(5) 0.3313(8) 0.6707(4) 0.059(3) Uani 1 d . .
C62 C 0.3519(5) 0.3999(7) 0.6999(4) 0.072(4) Uani 1 d . .
C63 C 0.3101(8) 0.4606(12) 0.7034(8) 0.184(11) Uani 1 d . .
H63A H 0.2828 0.4349 0.7138 0.275 Uiso 1 calc . .
H63B H 0.2921 0.484 0.6747 0.275 Uiso 1 calc . .
H63C H 0.3286 0.5019 0.7241 0.275 Uiso 1 calc . .
C64 C 0.3855(8) 0.4394(12) 0.6753(6) 0.133(7) Uani 1 d . .
H64A H 0.3991 0.49 0.689 0.199 Uiso 1 calc . .
H64B H 0.3627 0.4481 0.6449 0.199 Uiso 1 calc . .
H64C H 0.4163 0.4055 0.676 0.199 Uiso 1 calc . .
C65 C 0.3859(8) 0.3726(10) 0.7444(4) 0.116(6) Uani 1 d . .
H65A H 0.4099 0.3299 0.7416 0.174 Uiso 1 calc . .
H65B H 0.362 0.3535 0.7603 0.174 Uiso 1 calc . .
H65C H 0.4079 0.4165 0.7604 0.174 Uiso 1 calc . .
C66 C 0.1975(6) 0.1960(9) 0.6425(5) 0.067(4) Uani 1 d . .
C67 C 0.1488(7) 0.1770(11) 0.6601(6) 0.114(6) Uani 1 d . .
C68 C 0.1644(9) 0.1282(17) 0.7017(8) 0.215(13) Uani 1 d . .
H68A H 0.1946 0.1537 0.7241 0.322 Uiso 1 calc . .
H68B H 0.1756 0.0755 0.6957 0.322 Uiso 1 calc . .
H68C H 0.133 0.124 0.7121 0.322 Uiso 1 calc . .
C69 C 0.1083(10) 0.129(2) 0.6250(9) 0.260(16) Uani 1 d . .
H69A H 0.0811 0.1065 0.6366 0.39 Uiso 1 calc . .
H69B H 0.1275 0.0864 0.6156 0.39 Uiso 1 calc . .
H69C H 0.0902 0.1628 0.6 0.39 Uiso 1 calc . .
C70 C 0.1249(10) 0.2528(12) 0.6673(9) 0.198(11) Uani 1 d . .
H70A H 0.1243 0.2895 0.6438 0.298 Uiso 1 calc . .
H70B H 0.147 0.2749 0.6954 0.298 Uiso 1 calc . .
H70C H 0.0876 0.244 0.6674 0.298 Uiso 1 calc . .
C71 C 0.1549(7) 0.4037(9) 0.5332(6) 0.084(4) Uani 1 d . .
C72 C 0.1157(7) 0.4726(10) 0.5393(5) 0.110(5) Uani 1 d . .
C73 C 0.0770(10) 0.4310(15) 0.5585(9) 0.199(11) Uani 1 d . .
H73A H 0.05 0.4687 0.562 0.298 Uiso 1 calc . .
H73B H 0.0976 0.409 0.5871 0.298 Uiso 1 calc . .
H73C H 0.0582 0.3885 0.539 0.298 Uiso 1 calc . .
C74 C 0.1469(9) 0.5329(12) 0.5724(7) 0.184(10) Uani 1 d . .
H74A H 0.1761 0.5551 0.563 0.277 Uiso 1 calc . .
H74B H 0.1627 0.5076 0.6009 0.277 Uiso 1 calc . .
H74C H 0.1221 0.575 0.5746 0.277 Uiso 1 calc . .
C75 C 0.0831(8) 0.5088(11) 0.4966(5) 0.135(7) Uani 1 d . .
H75A H 0.0546 0.472 0.4804 0.203 Uiso 1 calc . .
H75B H 0.1072 0.5205 0.4796 0.203 Uiso 1 calc . .
H75C H 0.0662 0.5576 0.502 0.203 Uiso 1 calc . .
C76 C 0.2925(6) 0.3360(7) 0.5133(6) 0.067(4) Uani 1 d . .
C77 C 0.3441(5) 0.3462(7) 0.5032(6) 0.123(8) Uani 1 d . .
C78 C 0.3938(7) 0.3583(8) 0.5376(5) 0.134(9) Uani 0.5 d A 1
H78 H 0.3941 0.3592 0.567 0.161 Uiso 0.5 calc A 1
C79 C 0.4430(5) 0.3692(9) 0.5281(7) 0.212(15) Uani 0.5 d A 1
H79 H 0.4762 0.3773 0.5512 0.254 Uiso 0.5 calc A 1
N80 N 0.4425(7) 0.3679(9) 0.4842(8) 0.194(14) Uani 1 d A .
N81 N 0.3928(9) 0.3558(10) 0.4498(6) 0.167(9) Uani 0.5 d A 1
C82 C 0.3436(6) 0.3449(9) 0.4593(5) 0.157(11) Uani 0.5 d A 1
H82 H 0.3103 0.3368 0.4362 0.189 Uiso 0.5 calc A 1
C78A C 0.3938(7) 0.3583(8) 0.5376(5) 0.134(9) Uani 0.5 d A 2
H78A H 0.3941 0.3592 0.567 0.161 Uiso 0.5 calc A 2
N79 N 0.4430(5) 0.3692(9) 0.5281(7) 0.212(15) Uani 0.5 d A 2
C81 C 0.3928(9) 0.3558(10) 0.4498(6) 0.167(9) Uani 0.5 d A 2
H81 H 0.3925 0.3549 0.4204 0.2 Uiso 0.5 calc A 2
C82A C 0.3436(6) 0.3449(9) 0.4593(5) 0.157(11) Uani 0.5 d A 2
H82A H 0.3103 0.3368 0.4362 0.189 Uiso 0.5 calc A 2
C91 C 0.3792(8) 0.1115(12) 0.5055(8) 0.130(8) Uani 1 d . .
H91A H 0.4058 0.0961 0.5335 0.195 Uiso 1 calc . .
H91B H 0.3912 0.1603 0.4953 0.195 Uiso 1 calc . .
H91C H 0.3762 0.0697 0.484 0.195 Uiso 1 calc . .
C92 C 0.3302(8) 0.1230(12) 0.5107(10) 0.152(10) Uani 1 d . .
H92A H 0.3093 0.1547 0.485 0.182 Uiso 1 calc . .
H92B H 0.3376 0.1586 0.5361 0.182 Uiso 1 calc . .
C93 C 0.2922(5) 0.0667(8) 0.5162(5) 0.071(4) Uani 1 d . .
H93A H 0.2842 0.0321 0.4903 0.085 Uiso 1 calc . .
H93B H 0.3136 0.0341 0.5413 0.085 Uiso 1 calc . .
N94 N 0.2420(7) 0.0778(9) 0.5225(8) 0.162(9) Uani 1 d . .
H94A H 0.2512 0.1082 0.5501 0.195 Uiso 1 calc . .
H94B H 0.2227 0.1153 0.4992 0.195 Uiso 1 calc . .
C95 C 0.2016(5) 0.0271(9) 0.5250(5) 0.070(4) Uani 1 d . .
H95A H 0.192 -0.0031 0.4973 0.084 Uiso 1 calc . .
H95B H 0.2207 -0.0106 0.5482 0.084 Uiso 1 calc . .
C96 C 0.1544(12) 0.0390(14) 0.5311(16) 0.28(3) Uani 1 d . .
H96A H 0.1361 0.0787 0.5088 0.339 Uiso 1 calc . .
H96B H 0.1643 0.0672 0.5594 0.339 Uiso 1 calc . .
C97 C 0.1104(8) -0.0125(13) 0.5323(7) 0.133(8) Uani 1 d . .
H97A H 0.1157 -0.0647 0.5215 0.199 Uiso 1 calc . .
H97B H 0.0756 0.0094 0.5139 0.199 Uiso 1 calc . .
H97C H 0.1102 -0.0169 0.5624 0.199 Uiso 1 calc . .
Cr1 Cr 0.17525(8) 0.28759(12) 0.46879(6) 0.0668(6) Uani 0.5 d . .
Ni1 Ni 0.17525(8) 0.28759(12) 0.46879(6) 0.0668(6) Uani 0.5 d . .
Cr2 Cr 0.17401(8) 0.15913(12) 0.38582(6) 0.0570(6) Uani 1 d . .
Cr3 Cr 0.19939(11) -0.03921(13) 0.38169(7) 0.0754(7) Uani 1 d . .
Cr4 Cr 0.27102(8) -0.17380(11) 0.45900(6) 0.0543(5) Uani 1 d . .
Cr5 Cr 0.32498(8) -0.17742(10) 0.57110(6) 0.0459(5) Uani 1 d . .
Cr6 Cr 0.35736(8) -0.03708(11) 0.65203(6) 0.0490(5) Uani 1 d . .
Cr7 Cr 0.31638(7) 0.15624(11) 0.65819(6) 0.0458(5) Uani 1 d . .
Cr8 Cr 0.24133(8) 0.28965(11) 0.58154(6) 0.0648(6) Uani 0.5 d . .
Ni8 Ni 0.24133(8) 0.28965(11) 0.58154(6) 0.0648(6) Uani 0.5 d . .
F1 F 0.2075(2) 0.1954(4) 0.4445(2) 0.0524(16) Uani 1 d . .
F2 F 0.1808(3) 0.0517(4) 0.4103(2) 0.0557(17) Uani 1 d . .
F3 F 0.2546(2) -0.0653(3) 0.43727(19) 0.0496(15) Uani 1 d . .
F4 F 0.2720(2) -0.1387(3) 0.51674(19) 0.0458(14) Uani 1 d . .
F5 F 0.3412(2) -0.0698(3) 0.59126(18) 0.0422(14) Uani 1 d . .
F6 F 0.3039(2) 0.0480(3) 0.63308(19) 0.0456(14) Uani 1 d . .
F7 F 0.2908(2) 0.1955(3) 0.59916(19) 0.0461(14) Uani 1 d . .
F8 F 0.2015(3) 0.2317(4) 0.52697(19) 0.0543(16) Uani 1 d . .
O1 O 0.1517(5) 0.3463(6) 0.4102(4) 0.103(4) Uani 1 d . .
O2 O 0.1706(4) 0.2650(6) 0.3609(3) 0.072(3) Uani 1 d . .
O3 O 0.1038(4) 0.2285(7) 0.4526(3) 0.088(3) Uani 1 d . .
O4 O 0.1003(4) 0.1667(6) 0.3901(3) 0.073(3) Uani 1 d . .
O5 O 0.1400(4) 0.1187(6) 0.3252(3) 0.079(3) Uani 1 d . .
O6 O 0.1395(6) -0.0113(7) 0.3267(4) 0.119(5) Uani 1 d . .
O7 O 0.2480(4) 0.1493(6) 0.3786(3) 0.067(2) Uani 1 d . .
O8 O 0.2553(5) 0.0204(6) 0.3647(3) 0.087(3) Uani 1 d . .
O9 O 0.2187(6) -0.1326(6) 0.3507(3) 0.110(4) Uani 1 d . .
O10 O 0.2734(5) -0.2123(6) 0.4014(3) 0.093(3) Uani 1 d . .
O11 O 0.1443(4) -0.1032(6) 0.3979(4) 0.102(4) Uani 1 d . .
O12 O 0.1929(4) -0.1984(6) 0.4427(3) 0.082(3) Uani 1 d . .
O13 O 0.2879(5) -0.2833(5) 0.4794(3) 0.090(3) Uani 1 d . .
O14 O 0.3080(4) -0.2880(5) 0.5515(3) 0.074(3) Uani 1 d . .
O15 O 0.3854(3) -0.1743(5) 0.5464(3) 0.061(2) Uani 1 d . .
O16 O 0.3504(4) -0.1513(7) 0.4746(3) 0.076(3) Uani 1 d . .
O17 O 0.3776(4) -0.2208(5) 0.6249(3) 0.064(2) Uani 1 d . .
O18 O 0.4123(4) -0.1218(5) 0.6720(3) 0.067(2) Uani 1 d . .
O19 O 0.2656(3) -0.1806(5) 0.5980(3) 0.065(2) Uani 1 d . .
O20 O 0.2983(4) -0.1063(5) 0.6587(3) 0.063(2) Uani 1 d . .
O21 O 0.3747(4) -0.0090(6) 0.7135(3) 0.078(3) Uani 1 d . .
O22 O 0.3423(4) 0.1136(5) 0.7184(3) 0.064(2) Uani 1 d . .
O23 O 0.4174(3) 0.0311(6) 0.6461(3) 0.067(2) Uani 1 d . .
O24 O 0.3928(3) 0.1557(5) 0.6567(3) 0.060(2) Uani 1 d . .
O25 O 0.3323(4) 0.2613(5) 0.6839(3) 0.063(2) Uani 1 d . .
O26 O 0.2842(5) 0.3488(6) 0.6354(4) 0.111(4) Uani 1 d . .
O27 O 0.2418(4) 0.1570(5) 0.6626(3) 0.064(2) Uani 1 d . .
O28 O 0.1917(4) 0.2445(8) 0.6116(3) 0.093(3) Uani 1 d . .
O29 O 0.1910(5) 0.3821(6) 0.5649(3) 0.101(4) Uani 1 d . .
O30 O 0.1428(5) 0.3755(7) 0.4939(4) 0.097(3) Uani 1 d . .
O31 O 0.2960(4) 0.3285(5) 0.5535(4) 0.078(3) Uani 1 d . .
O32 O 0.2487(5) 0.3377(5) 0.4801(3) 0.078(3) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O2 1.219(18) . ?
C1 O1 1.294(19) . ?
C1 C2 1.52(2) . ?
C2 C5 1.441(14) . ?
C2 C4 1.470(14) . ?
C2 C3 1.485(14) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O4 1.22(2) . ?
C6 O3 1.29(2) . ?
C6 C7 1.54(2) . ?
C7 C10 1.467(14) . ?
C7 C8 1.479(14) . ?
C7 C9 1.492(15) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 O5 1.214(16) . ?
C11 O6 1.255(17) . ?
C11 C12 1.485(19) . ?
C12 C15 1.458(14) . ?
C12 C13 1.465(14) . ?
C12 C14 1.485(15) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 O8 1.246(17) . ?
C16 O7 1.258(17) . ?
C16 C17 1.51(2) . ?
C17 C20 1.455(14) . ?
C17 C19 1.497(14) . ?
C17 C18 1.502(14) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O10 1.228(17) . ?
C21 O9 1.236(19) . ?
C21 C22 1.56(2) . ?
C22 C25 1.441(14) . ?
C22 C24 1.476(14) . ?
C22 C23 1.496(15) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O12 1.230(18) . ?
C26 O11 1.243(18) . ?
C26 C27 1.57(2) . ?
C27 C30 1.454(15) . ?
C27 C29 1.476(15) . ?
C27 C28 1.486(15) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 O14 1.226(15) . ?
C31 O13 1.239(15) . ?
C31 C32 1.488(19) . ?
C32 C35 1.452(13) . ?
C32 C34 1.479(14) . ?
C32 C33 1.501(14) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 O16 1.211(14) . ?
C36 O15 1.270(14) . ?
C36 C37 1.511(17) . ?
C37 C40 1.432(14) . ?
C37 C39 1.472(14) . ?
C37 C38 1.502(14) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 O17 1.244(16) . ?
C41 O18 1.277(16) . ?
C41 C42 1.488(17) . ?
C42 C45 1.446(13) . ?
C42 C44 1.467(14) . ?
C42 C43 1.473(14) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 O20 1.235(15) . ?
C46 O19 1.250(15) . ?
C46 C47 1.501(18) . ?
C47 C50 1.459(14) . ?
C47 C49 1.477(13) . ?
C47 C48 1.527(14) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 O22 1.258(15) . ?
C51 O21 1.276(15) . ?
C51 C52 1.507(16) . ?
C52 C55 1.448(13) . ?
C52 C54 1.468(13) . ?
C52 C53 1.490(14) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
C56 O24 1.220(14) . ?
C56 O23 1.262(15) . ?
C56 C57 1.540(16) . ?
C57 C60 1.470(13) . ?
C57 C58 1.479(13) . ?
C57 C59 1.484(13) . ?
C58 H58A 0.96 . ?
C58 H58B 0.96 . ?
C58 H58C 0.96 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C61 O26 1.230(15) . ?
C61 O25 1.243(14) . ?
C61 C62 1.524(17) . ?
C62 C65 1.467(13) . ?
C62 C64 1.486(13) . ?
C62 C63 1.496(13) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?
C65 H65A 0.96 . ?
C65 H65B 0.96 . ?
C65 H65C 0.96 . ?
C66 O28 1.241(17) . ?
C66 O27 1.277(16) . ?
C66 C67 1.55(2) . ?
C67 C70 1.450(14) . ?
C67 C69 1.481(14) . ?
C67 C68 1.489(14) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 O29 1.178(17) . ?
C71 O30 1.273(18) . ?
C71 C72 1.57(2) . ?
C72 C75 1.468(13) . ?
C72 C74 1.481(14) . ?
C72 C73 1.486(14) . ?
C73 H73A 0.96 . ?
C73 H73B 0.96 . ?
C73 H73C 0.96 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 O31 1.254(18) . ?
C76 O32 1.261(17) . ?
C76 C77 1.457(17) . ?
C77 C78 1.39 . ?
C77 C82 1.39 . ?
C78 C79 1.39 . ?
C78 H78 0.93 . ?
C79 N80 1.39 . ?
C79 H79 0.93 . ?
N80 N81 1.39 . ?
N81 C82 1.39 . ?
C82 H82 0.93 . ?
C91 C92 1.32(2) . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 C93 1.40(2) . ?
C92 H92A 0.97 . ?
C92 H92B 0.97 . ?
C93 N94 1.368(18) . ?
C93 H93A 0.97 . ?
C93 H93B 0.97 . ?
N94 C95 1.351(18) . ?
N94 H94A 0.97 . ?
N94 H94B 0.97 . ?
C95 C96 1.29(2) . ?
C95 H95A 0.97 . ?
C95 H95B 0.97 . ?
C96 C97 1.42(3) . ?
C96 H96A 0.97 . ?
C96 H96B 0.97 . ?
C97 H97A 0.96 . ?
C97 H97B 0.96 . ?
C97 H97C 0.96 . ?
Cr1 O32 1.967(10) . ?
Cr1 O30 1.970(12) . ?
Cr1 F8 1.979(6) . ?
Cr1 O3 1.980(11) . ?
Cr1 F1 2.009(6) . ?
Cr1 O1 2.011(11) . ?
Cr2 F1 1.876(6) . ?
Cr2 O2 1.921(9) . ?
Cr2 O4 1.926(10) . ?
Cr2 F2 1.935(6) . ?
Cr2 O5 1.954(9) . ?
Cr2 O7 1.974(9) . ?
Cr3 F2 1.901(7) . ?
Cr3 F3 1.912(6) . ?
Cr3 O8 1.949(11) . ?
Cr3 O11 1.957(12) . ?
Cr3 O6 1.961(11) . ?
Cr3 O9 1.986(10) . ?
Cr4 F4 1.916(6) . ?
Cr4 O12 1.926(9) . ?
Cr4 F3 1.929(6) . ?
Cr4 O13 1.935(9) . ?
Cr4 O16 1.950(9) . ?
Cr4 O10 1.956(9) . ?
Cr5 F5 1.902(6) . ?
Cr5 F4 1.922(6) . ?
Cr5 O17 1.933(8) . ?
Cr5 O15 1.939(8) . ?
Cr5 O14 1.946(8) . ?
Cr5 O19 1.960(8) . ?
Cr6 O21 1.913(8) . ?
Cr6 F5 1.915(6) . ?
Cr6 F6 1.919(6) . ?
Cr6 O18 1.939(8) . ?
Cr6 O20 1.957(9) . ?
Cr6 O23 1.960(9) . ?
Cr7 F7 1.888(6) . ?
Cr7 O25 1.917(8) . ?
Cr7 O22 1.941(8) . ?
Cr7 O27 1.944(8) . ?
Cr7 F6 1.954(6) . ?
Cr7 O24 1.958(8) . ?
Cr8 F8 1.952(6) . ?
Cr8 O29 1.960(9) . ?
Cr8 O28 1.962(11) . ?
Cr8 O26 1.965(10) . ?
Cr8 F7 1.974(6) . ?
Cr8 O31 1.987(11) . ?

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
O2 C1 O1 125.8(14) . . ?
O2 C1 C2 121.7(13) . . ?
O1 C1 C2 112.5(14) . . ?
C5 C2 C4 111.3(12) . . ?
C5 C2 C3 110.3(12) . . ?
C4 C2 C3 109.2(11) . . ?
C5 C2 C1 109.9(11) . . ?
C4 C2 C1 109.3(11) . . ?
C3 C2 C1 106.7(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O3 123.6(13) . . ?
O4 C6 C7 116.7(18) . . ?
O3 C6 C7 119.6(19) . . ?
C10 C7 C8 114.6(16) . . ?
C10 C7 C9 107.7(16) . . ?
C8 C7 C9 108.3(15) . . ?
C10 C7 C6 106.0(13) . . ?
C8 C7 C6 109.0(16) . . ?
C9 C7 C6 111.3(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 122.5(12) . . ?
O5 C11 C12 119.1(13) . . ?
O6 C11 C12 117.5(14) . . ?
C15 C12 C13 111.3(15) . . ?
C15 C12 C11 112.3(14) . . ?
C13 C12 C11 113.6(14) . . ?
C15 C12 C14 108.0(17) . . ?
C13 C12 C14 106.3(17) . . ?
C11 C12 C14 104.8(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 124.0(13) . . ?
O8 C16 C17 116.1(14) . . ?
O7 C16 C17 119.9(14) . . ?
C20 C17 C19 111.6(15) . . ?
C20 C17 C18 108.7(15) . . ?
C19 C17 C18 105.7(14) . . ?
C20 C17 C16 112.0(14) . . ?
C19 C17 C16 107.9(13) . . ?
C18 C17 C16 110.8(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 126.3(15) . . ?
O10 C21 C22 117.0(16) . . ?
O9 C21 C22 116.7(14) . . ?
C25 C22 C24 116.3(16) . . ?
C25 C22 C23 109.1(17) . . ?
C24 C22 C23 106.1(17) . . ?
C25 C22 C21 103.7(15) . . ?
C24 C22 C21 112.1(16) . . ?
C23 C22 C21 109.4(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 127.5(14) . . ?
O12 C26 C27 115.7(15) . . ?
O11 C26 C27 116.8(16) . . ?
C30 C27 C29 111.5(17) . . ?
C30 C27 C28 111.0(19) . . ?
C29 C27 C28 108.2(17) . . ?
C30 C27 C26 112.4(16) . . ?
C29 C27 C26 104.4(19) . . ?
C28 C27 C26 109.1(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 124.2(11) . . ?
O14 C31 C32 119.5(12) . . ?
O13 C31 C32 116.3(13) . . ?
C35 C32 C34 112.7(15) . . ?
C35 C32 C31 111.6(12) . . ?
C34 C32 C31 108.9(14) . . ?
C35 C32 C33 111.5(15) . . ?
C34 C32 C33 104.7(15) . . ?
C31 C32 C33 107.1(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 124.2(11) . . ?
O16 C36 C37 118.2(11) . . ?
O15 C36 C37 117.5(11) . . ?
C40 C37 C39 115.3(17) . . ?
C40 C37 C38 107.6(16) . . ?
C39 C37 C38 103.1(15) . . ?
C40 C37 C36 112.7(13) . . ?
C39 C37 C36 109.8(13) . . ?
C38 C37 C36 107.7(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 O18 122.2(11) . . ?
O17 C41 C42 120.5(13) . . ?
O18 C41 C42 117.3(13) . . ?
C45 C42 C44 112.2(16) . . ?
C45 C42 C43 110.2(16) . . ?
C44 C42 C43 105.5(16) . . ?
C45 C42 C41 110.7(13) . . ?
C44 C42 C41 108.7(13) . . ?
C43 C42 C41 109.3(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 125.8(11) . . ?
O20 C46 C47 116.2(12) . . ?
O19 C46 C47 118.1(13) . . ?
C50 C47 C49 116.6(14) . . ?
C50 C47 C46 112.2(13) . . ?
C49 C47 C46 109.4(12) . . ?
C50 C47 C48 105.1(14) . . ?
C49 C47 C48 102.9(14) . . ?
C46 C47 C48 110.0(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 122.8(10) . . ?
O22 C51 C52 118.5(12) . . ?
O21 C51 C52 118.7(12) . . ?
C55 C52 C54 112.9(14) . . ?
C55 C52 C53 108.6(15) . . ?
C54 C52 C53 107.5(15) . . ?
C55 C52 C51 111.4(12) . . ?
C54 C52 C51 109.6(12) . . ?
C53 C52 C51 106.4(12) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 127.2(11) . . ?
O24 C56 C57 116.0(12) . . ?
O23 C56 C57 116.8(12) . . ?
C60 C57 C58 108.3(13) . . ?
C60 C57 C59 109.8(14) . . ?
C58 C57 C59 110.3(14) . . ?
C60 C57 C56 112.0(12) . . ?
C58 C57 C56 112.0(12) . . ?
C59 C57 C56 104.4(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 123.9(12) . . ?
O26 C61 C62 117.8(12) . . ?
O25 C61 C62 118.3(11) . . ?
C65 C62 C64 112.6(13) . . ?
C65 C62 C63 110.3(13) . . ?
C64 C62 C63 106.5(13) . . ?
C65 C62 C61 112.4(11) . . ?
C64 C62 C61 106.9(11) . . ?
C63 C62 C61 107.8(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 125.8(12) . . ?
O28 C66 C67 121.0(14) . . ?
O27 C66 C67 113.2(14) . . ?
C70 C67 C69 111.3(16) . . ?
C70 C67 C68 109.8(15) . . ?
C69 C67 C68 106.9(17) . . ?
C70 C67 C66 107.7(15) . . ?
C69 C67 C66 106.3(14) . . ?
C68 C67 C66 114.8(15) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 126.7(14) . . ?
O29 C71 C72 117.8(15) . . ?
O30 C71 C72 115.5(14) . . ?
C75 C72 C74 112.7(14) . . ?
C75 C72 C73 108.7(15) . . ?
C74 C72 C73 107.4(15) . . ?
C75 C72 C71 112.0(13) . . ?
C74 C72 C71 111.5(14) . . ?
C73 C72 C71 104.0(15) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 127.1(13) . . ?
O31 C76 C77 117.7(15) . . ?
O32 C76 C77 115.2(16) . . ?
C78 C77 C82 120 . . ?
C78 C77 C76 119.7(14) . . ?
C82 C77 C76 120.3(14) . . ?
C77 C78 C79 120 . . ?
C77 C78 H78 120 . . ?
C79 C78 H78 120 . . ?
C78 C79 N80 120 . . ?
C78 C79 H79 120 . . ?
N80 C79 H79 120 . . ?
N81 N80 C79 120 . . ?
N80 N81 C82 120 . . ?
N81 C82 C77 120 . . ?
N81 C82 H82 120 . . ?
C77 C82 H82 120 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 129.4(19) . . ?
C91 C92 H92A 104.9 . . ?
C93 C92 H92A 104.9 . . ?
C91 C92 H92B 104.9 . . ?
C93 C92 H92B 104.9 . . ?
H92A C92 H92B 105.8 . . ?
N94 C93 C92 130.0(14) . . ?
N94 C93 H93A 104.8 . . ?
C92 C93 H93A 104.8 . . ?
N94 C93 H93B 104.8 . . ?
C92 C93 H93B 104.8 . . ?
H93A C93 H93B 105.8 . . ?
C95 N94 C93 133.4(15) . . ?
C95 N94 H94A 103.9 . . ?
C93 N94 H94A 103.9 . . ?
C95 N94 H94B 103.9 . . ?
C93 N94 H94B 103.9 . . ?
H94A N94 H94B 105.4 . . ?
C96 C95 N94 132.4(17) . . ?
C96 C95 H95A 104.1 . . ?
N94 C95 H95A 104.1 . . ?
C96 C95 H95B 104.1 . . ?
N94 C95 H95B 104.1 . . ?
H95A C95 H95B 105.5 . . ?
C95 C96 C97 134(2) . . ?
C95 C96 H96A 103.8 . . ?
C97 C96 H96A 103.8 . . ?
C95 C96 H96B 103.8 . . ?
C97 C96 H96B 103.8 . . ?
H96A C96 H96B 105.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O32 Cr1 O30 96.2(5) . . ?
O32 Cr1 F8 91.0(3) . . ?
O30 Cr1 F8 91.8(4) . . ?
O32 Cr1 O3 173.2(4) . . ?
O30 Cr1 O3 90.3(5) . . ?
F8 Cr1 O3 90.7(3) . . ?
O32 Cr1 F1 85.0(3) . . ?
O30 Cr1 F1 178.1(4) . . ?
F8 Cr1 F1 86.8(3) . . ?
O3 Cr1 F1 88.6(4) . . ?
O32 Cr1 O1 86.7(5) . . ?
O30 Cr1 O1 88.5(5) . . ?
F8 Cr1 O1 177.6(4) . . ?
O3 Cr1 O1 91.7(5) . . ?
F1 Cr1 O1 93.0(4) . . ?
F1 Cr2 O2 93.3(3) . . ?
F1 Cr2 O4 92.7(4) . . ?
O2 Cr2 O4 93.1(4) . . ?
F1 Cr2 F2 87.0(3) . . ?
O2 Cr2 F2 177.2(4) . . ?
O4 Cr2 F2 89.7(4) . . ?
F1 Cr2 O5 178.5(4) . . ?
O2 Cr2 O5 88.0(4) . . ?
O4 Cr2 O5 87.8(4) . . ?
F2 Cr2 O5 91.7(3) . . ?
F1 Cr2 O7 89.9(3) . . ?
O2 Cr2 O7 86.9(4) . . ?
O4 Cr2 O7 177.3(4) . . ?
F2 Cr2 O7 90.3(3) . . ?
O5 Cr2 O7 89.5(4) . . ?
F2 Cr3 F3 87.9(3) . . ?
F2 Cr3 O8 92.5(4) . . ?
F3 Cr3 O8 89.4(4) . . ?
F2 Cr3 O11 89.9(4) . . ?
F3 Cr3 O11 90.4(3) . . ?
O8 Cr3 O11 177.6(5) . . ?
F2 Cr3 O6 89.7(4) . . ?
F3 Cr3 O6 176.4(5) . . ?
O8 Cr3 O6 93.3(5) . . ?
O11 Cr3 O6 87.0(5) . . ?
F2 Cr3 O9 178.7(4) . . ?
F3 Cr3 O9 93.1(4) . . ?
O8 Cr3 O9 86.6(5) . . ?
O11 Cr3 O9 91.0(6) . . ?
O6 Cr3 O9 89.4(5) . . ?
F4 Cr4 O12 90.7(4) . . ?
F4 Cr4 F3 89.4(3) . . ?
O12 Cr4 F3 91.1(3) . . ?
F4 Cr4 O13 92.0(3) . . ?
O12 Cr4 O13 89.2(5) . . ?
F3 Cr4 O13 178.5(4) . . ?
F4 Cr4 O16 90.5(3) . . ?
O12 Cr4 O16 178.5(5) . . ?
F3 Cr4 O16 89.8(4) . . ?
O13 Cr4 O16 89.9(5) . . ?
F4 Cr4 O10 177.3(4) . . ?
O12 Cr4 O10 91.3(5) . . ?
F3 Cr4 O10 92.4(4) . . ?
O13 Cr4 O10 86.2(4) . . ?
O16 Cr4 O10 87.5(5) . . ?
F5 Cr5 F4 89.9(2) . . ?
F5 Cr5 O17 92.5(3) . . ?
F4 Cr5 O17 177.6(3) . . ?
F5 Cr5 O15 89.8(3) . . ?
F4 Cr5 O15 92.5(3) . . ?
O17 Cr5 O15 87.5(4) . . ?
F5 Cr5 O14 178.9(3) . . ?
F4 Cr5 O14 90.8(3) . . ?
O17 Cr5 O14 86.9(4) . . ?
O15 Cr5 O14 91.1(4) . . ?
F5 Cr5 O19 89.6(3) . . ?
F4 Cr5 O19 89.2(3) . . ?
O17 Cr5 O19 90.8(4) . . ?
O15 Cr5 O19 178.2(4) . . ?
O14 Cr5 O19 89.5(4) . . ?
O21 Cr6 F5 177.5(3) . . ?
O21 Cr6 F6 92.5(3) . . ?
F5 Cr6 F6 89.8(2) . . ?
O21 Cr6 O18 86.7(4) . . ?
F5 Cr6 O18 91.0(3) . . ?
F6 Cr6 O18 179.0(4) . . ?
O21 Cr6 O20 87.9(4) . . ?
F5 Cr6 O20 91.2(3) . . ?
F6 Cr6 O20 88.8(3) . . ?
O18 Cr6 O20 91.9(4) . . ?
O21 Cr6 O23 91.6(4) . . ?
F5 Cr6 O23 89.2(3) . . ?
F6 Cr6 O23 92.1(3) . . ?
O18 Cr6 O23 87.2(4) . . ?
O20 Cr6 O23 179.0(4) . . ?
F7 Cr7 O25 93.7(3) . . ?
F7 Cr7 O22 178.7(3) . . ?
O25 Cr7 O22 87.6(3) . . ?
F7 Cr7 O27 92.3(3) . . ?
O25 Cr7 O27 92.2(4) . . ?
O22 Cr7 O27 87.6(4) . . ?
F7 Cr7 F6 87.5(3) . . ?
O25 Cr7 F6 177.3(3) . . ?
O22 Cr7 F6 91.3(3) . . ?
O27 Cr7 F6 90.1(3) . . ?
F7 Cr7 O24 90.1(3) . . ?
O25 Cr7 O24 86.6(4) . . ?
O22 Cr7 O24 90.0(4) . . ?
O27 Cr7 O24 177.4(4) . . ?
F6 Cr7 O24 91.0(3) . . ?
F8 Cr8 O29 92.6(4) . . ?
F8 Cr8 O28 90.7(4) . . ?
O29 Cr8 O28 88.0(5) . . ?
F8 Cr8 O26 177.4(5) . . ?
O29 Cr8 O26 88.2(4) . . ?
O28 Cr8 O26 91.8(6) . . ?
F8 Cr8 F7 87.6(3) . . ?
O29 Cr8 F7 178.5(5) . . ?
O28 Cr8 F7 90.5(4) . . ?
O26 Cr8 F7 91.7(3) . . ?
F8 Cr8 O31 90.0(4) . . ?
O29 Cr8 O31 96.5(5) . . ?
O28 Cr8 O31 175.4(4) . . ?
O26 Cr8 O31 87.5(5) . . ?
F7 Cr8 O31 84.9(3) . . ?
Cr2 F1 Cr1 121.1(3) . . ?
Cr3 F2 Cr2 123.2(3) . . ?
Cr3 F3 Cr4 123.4(3) . . ?
Cr4 F4 Cr5 122.9(3) . . ?
Cr5 F5 Cr6 123.9(3) . . ?
Cr6 F6 Cr7 123.2(3) . . ?
Cr7 F7 Cr8 122.5(3) . . ?
Cr8 F8 Cr1 121.0(3) . . ?
C1 O1 Cr1 131.3(10) . . ?
C1 O2 Cr2 132.9(10) . . ?
C6 O3 Cr1 130.0(11) . . ?
C6 O4 Cr2 138.2(10) . . ?
C11 O5 Cr2 138.3(9) . . ?
C11 O6 Cr3 129.7(10) . . ?
C16 O7 Cr2 131.6(9) . . ?
C16 O8 Cr3 136.8(10) . . ?
C21 O9 Cr3 134.1(9) . . ?
C21 O10 Cr4 133.4(11) . . ?
C26 O11 Cr3 130.7(11) . . ?
C26 O12 Cr4 135.7(9) . . ?
C31 O13 Cr4 137.0(9) . . ?
C31 O14 Cr5 132.2(8) . . ?
C36 O15 Cr5 135.6(8) . . ?
C36 O16 Cr4 133.3(8) . . ?
C41 O17 Cr5 137.7(8) . . ?
C41 O18 Cr6 131.4(8) . . ?
C46 O19 Cr5 129.9(8) . . ?
C46 O20 Cr6 135.7(8) . . ?
C51 O21 Cr6 137.4(8) . . ?
C51 O22 Cr7 135.2(8) . . ?
C56 O23 Cr6 130.4(8) . . ?
C56 O24 Cr7 136.6(8) . . ?
C61 O25 Cr7 135.8(8) . . ?
C61 O26 Cr8 135.4(9) . . ?
C66 O27 Cr7 133.5(9) . . ?
C66 O28 Cr8 134.6(9) . . ?
C71 O29 Cr8 136.8(11) . . ?
C71 O30 Cr1 132.1(10) . . ?
C76 O31 Cr8 131.2(9) . . ?
C76 O32 Cr1 132.1(9) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/MeCN'
####################################################################### 
# 
# 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_cb_16_09
_database_code_depnum_ccdc_archive 'CCDC 1424325'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-07T16:58:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]]2[AgNO3]'
_chemical_formula_sum            'C177 H316 Ag Cr16 F16 N5 O68 '
_chemical_formula_weight         4846.16
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   33.3454(10)
_cell_length_b                   16.4902(5)
_cell_length_c                   49.2045(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27056.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             10128.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_number            68677
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.781
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.781
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_ful 0.718
_diffrn_reflns_point_group_measured_fraction_max 0.905
_reflns_number_total             35148
_reflns_number_gt                29221
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1354P)²+175.0004P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         35148
_refine_ls_number_parameters     2549
_refine_ls_number_restraints     4437
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1062
_refine_ls_wR_factor_ref         0.2891
_refine_ls_wR_factor_gt          0.2781
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.003
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.12

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 1.01838(6) 0.29581(11) -0.08013(5) 0.0592(6) Uani 1 d . .
Cr2A Cr 1.08174(6) 0.15193(11) -0.05274(5) 0.0629(6) Uani 1 d . .
Cr3A Cr 1.07385(9) -0.04444(16) -0.03433(8) 0.1102(11) Uani 1 d . .
Cr4A Cr 0.99990(7) -0.18324(12) -0.03803(6) 0.0703(7) Uani 1 d . .
Cr5A Cr 0.90333(8) -0.18094(11) -0.05770(5) 0.0773(8) Uani 1 d . .
Cr6A Cr 0.84109(6) -0.04969(11) -0.08850(6) 0.0671(7) Uani 1 d . .
Cr7A Cr 0.84679(6) 0.14797(10) -0.10522(5) 0.0522(6) Uani 1 d . .
Cr8A Cr 0.92411(6) 0.28277(10) -0.11131(5) 0.0562(6) Uani 1 d . .
F1A F 1.02923(19) 0.1899(3) -0.05842(15) 0.0529(19) Uani 1 d . .
F2A F 1.0607(2) 0.0446(4) -0.05755(16) 0.061(2) Uani 1 d . .
F3A F 1.0188(2) -0.0748(4) -0.03366(16) 0.061(2) Uani 1 d . .
F4A F 0.9578(2) -0.1451(3) -0.06099(14) 0.058(2) Uani 1 d . .
F5A F 0.8846(2) -0.0732(3) -0.06471(13) 0.0522(19) Uani 1 d . .
F6A F 0.8701(2) 0.0409(3) -0.10147(14) 0.0493(18) Uani 1 d . .
F7A F 0.89680(19) 0.1898(3) -0.09236(15) 0.0502(18) Uani 1 d . .
F8A F 0.9743(2) 0.2313(3) -0.09955(16) 0.060(2) Uani 1 d . .
O1A O 1.0619(3) 0.3540(4) -0.0573(3) 0.081(3) Uani 1 d . .
O2A O 1.1044(3) 0.2609(6) -0.0487(3) 0.113(5) Uani 1 d . .
O3A O 1.0597(3) 0.2562(6) -0.1082(2) 0.079(3) Uani 1 d . .
O4A O 1.0948(3) 0.1542(5) -0.0914(2) 0.080(3) Uani 1 d . .
O5A O 1.1362(3) 0.1109(5) -0.0461(3) 0.086(4) Uani 1 d . .
O6A O 1.1314(4) -0.0154(8) -0.0340(4) 0.170(6) Uani 1 d . .
O7A O 1.0714(4) 0.1455(7) -0.0128(3) 0.111(4) Uani 1 d . .
O8A O 1.0681(5) 0.0169(10) -0.0020(3) 0.173(5) Uani 1 d . .
O9A O 1.0882(6) -0.1378(9) -0.0105(5) 0.207(7) Uani 1 d . .
O10A O 1.0397(4) -0.2249(7) -0.0149(3) 0.124(5) Uani 1 d . .
O11A O 1.0841(4) -0.1130(6) -0.0651(4) 0.152(5) Uani 1 d . .
O12A O 1.0329(4) -0.1994(7) -0.0691(3) 0.112(4) Uani 1 d . .
O13A O 0.9806(4) -0.2970(5) -0.0409(3) 0.110(4) Uani 1 d . .
O14A O 0.9191(4) -0.2890(6) -0.0476(4) 0.130(5) Uani 1 d . .
O15A O 0.9665(3) -0.1716(6) -0.0061(2) 0.076(3) Uani 1 d . .
O16A O 0.9042(3) -0.1535(9) -0.0193(2) 0.106(4) Uani 1 d . .
O17A O 0.8474(4) -0.2166(6) -0.0533(3) 0.131(4) Uani 1 d . .
O18A O 0.8111(3) -0.1420(5) -0.0769(3) 0.105(4) Uani 1 d . .
O19A O 0.9004(4) -0.2078(7) -0.0950(2) 0.118(4) Uani 1 d . .
O20A O 0.8645(4) -0.1166(5) -0.1170(2) 0.085(3) Uani 1 d . .
O21A O 0.7980(3) -0.0283(6) -0.1138(3) 0.127(5) Uani 1 d . .
O22A O 0.7970(3) 0.1039(5) -0.1184(2) 0.072(3) Uani 1 d . .
O23A O 0.8152(3) 0.0120(5) -0.0612(3) 0.094(3) Uani 1 d . .
O24A O 0.8276(3) 0.1426(5) -0.0678(2) 0.073(3) Uani 1 d . .
O25A O 0.8226(3) 0.2538(5) -0.1078(2) 0.068(3) Uani 1 d . .
O26A O 0.8707(3) 0.3346(4) -0.1212(2) 0.065(3) Uani 1 d . .
O27A O 0.8643(3) 0.1516(5) -0.14331(18) 0.061(3) Uani 1 d . .
O28A O 0.9229(3) 0.2154(6) -0.1459(2) 0.074(3) Uani 1 d . .
O29A O 0.9519(3) 0.3698(6) -0.1297(2) 0.075(3) Uani 1 d . .
O30A O 1.0054(3) 0.3926(5) -0.1048(2) 0.073(3) Uani 1 d . .
O31A O 0.9189(3) 0.3388(4) -0.07513(17) 0.050(2) Uani 1 d . .
O32A O 0.9749(2) 0.3209(4) -0.05106(19) 0.055(2) Uani 1 d . .
C1A C 1.0922(4) 0.3295(7) -0.0488(3) 0.085(5) Uani 1 d . .
C2A C 1.1267(4) 0.3922(7) -0.0423(3) 0.173(7) Uani 1 d . .
C3A C 1.1472(4) 0.3681(10) -0.0163(2) 0.210(8) Uani 1 d . .
H3A1 H 1.1455 0.3103 -0.014 0.316 Uiso 1 calc . .
H3A2 H 1.1343 0.3944 -0.0012 0.316 Uiso 1 calc . .
H3A3 H 1.1748 0.3841 -0.017 0.316 Uiso 1 calc . .
C4A C 1.1581(4) 0.3899(11) -0.0647(3) 0.246(9) Uani 1 d . .
H4A1 H 1.1708 0.3376 -0.0649 0.369 Uiso 1 calc . .
H4A2 H 1.1779 0.431 -0.0614 0.369 Uiso 1 calc . .
H4A3 H 1.1455 0.3996 -0.0819 0.369 Uiso 1 calc . .
C5A C 1.1103(5) 0.4751(6) -0.0404(4) 0.286(13) Uani 1 d . .
H5A1 H 1.1281 0.5082 -0.0298 0.43 Uiso 1 calc . .
H5A2 H 1.0844 0.4734 -0.0319 0.43 Uiso 1 calc . .
H5A3 H 1.1078 0.4975 -0.0583 0.43 Uiso 1 calc . .
C6A C 1.0857(5) 0.1995(9) -0.1096(3) 0.078(4) Uani 1 d . .
C7A C 1.1107(4) 0.1907(8) -0.1351(3) 0.123(6) Uani 1 d . .
C8A C 1.1456(5) 0.2475(11) -0.1332(5) 0.302(9) Uani 1 d . .
H8A1 H 1.1623 0.232 -0.1181 0.453 Uiso 1 calc . .
H8A2 H 1.136 0.3017 -0.1304 0.453 Uiso 1 calc . .
H8A3 H 1.1609 0.2451 -0.1497 0.453 Uiso 1 calc . .
C9A C 1.1309(6) 0.1086(8) -0.1378(6) 0.226(10) Uani 1 d . .
H9A1 H 1.1402 0.091 -0.1203 0.339 Uiso 1 calc . .
H9A2 H 1.1533 0.113 -0.15 0.339 Uiso 1 calc . .
H9A3 H 1.1121 0.0699 -0.1449 0.339 Uiso 1 calc . .
C10A C 1.0856(6) 0.2057(19) -0.1595(3) 0.284(13) Uani 1 d . .
H10A H 1.0712 0.2557 -0.1573 0.426 Uiso 1 calc . .
H10B H 1.0669 0.1619 -0.1617 0.426 Uiso 1 calc . .
H10C H 1.1025 0.2091 -0.1753 0.426 Uiso 1 calc . .
C11A C 1.1491(5) 0.0430(9) -0.0393(5) 0.097(5) Uani 1 d . .
C12A C 1.1940(4) 0.0379(6) -0.0392(3) 0.111(5) Uani 1 d . .
C13A C 1.2061(6) -0.0030(10) -0.0653(3) 0.154(7) Uani 1 d . .
H13A H 1.1935 -0.0551 -0.0665 0.232 Uiso 1 calc . .
H13B H 1.2347 -0.0096 -0.0657 0.232 Uiso 1 calc . .
H13C H 1.1979 0.0298 -0.0805 0.232 Uiso 1 calc . .
C14A C 1.2064(5) -0.0128(9) -0.0151(3) 0.129(6) Uani 1 d . .
H14A H 1.1936 -0.0648 -0.0161 0.194 Uiso 1 calc . .
H14B H 1.1986 0.014 0.0014 0.194 Uiso 1 calc . .
H14C H 1.235 -0.02 -0.0152 0.194 Uiso 1 calc . .
C15A C 1.2148(4) 0.1190(6) -0.0379(5) 0.125(8) Uani 1 d . .
H15A H 1.2069 0.1513 -0.0532 0.188 Uiso 1 calc . .
H15B H 1.2433 0.1111 -0.0384 0.188 Uiso 1 calc . .
H15C H 1.2075 0.1463 -0.0214 0.188 Uiso 1 calc . .
C16A C 1.0661(7) 0.084(2) 0.0051(5) 0.141(6) Uani 1 d . .
C17A C 1.0651(4) 0.1218(9) 0.0331(4) 0.185(7) Uani 1 d . .
C18A C 1.0586(7) 0.0490(10) 0.0507(4) 0.222(9) Uani 1 d . .
H18A H 1.0823 0.016 0.0507 0.333 Uiso 1 calc . .
H18B H 1.0364 0.018 0.0438 0.333 Uiso 1 calc . .
H18C H 1.0527 0.0661 0.0689 0.333 Uiso 1 calc . .
C19A C 1.1052(4) 0.1585(16) 0.0407(6) 0.270(13) Uani 1 d . .
H19A H 1.1248 0.1162 0.0424 0.405 Uiso 1 calc . .
H19B H 1.1027 0.1868 0.0576 0.405 Uiso 1 calc . .
H19C H 1.1135 0.1957 0.0268 0.405 Uiso 1 calc . .
C20A C 1.0333(5) 0.1839(11) 0.0362(5) 0.185(9) Uani 1 d . .
H20A H 1.0413 0.2329 0.0272 0.277 Uiso 1 calc . .
H20B H 1.0292 0.1948 0.0552 0.277 Uiso 1 calc . .
H20C H 1.0088 0.1643 0.0284 0.277 Uiso 1 calc . .
C21A C 1.0736(7) -0.2022(11) -0.0056(6) 0.147(6) Uani 1 d . .
C22A C 1.0949(4) -0.2522(8) 0.0139(3) 0.185(7) Uani 1 d . .
C23A C 1.1185(6) -0.3189(11) 0.0008(5) 0.278(11) Uani 1 d . .
H23A H 1.1302 -0.3526 0.0146 0.418 Uiso 1 calc . .
H23B H 1.1394 -0.2959 -0.0102 0.418 Uiso 1 calc . .
H23C H 1.101 -0.3509 -0.0104 0.418 Uiso 1 calc . .
C24A C 1.0640(5) -0.2900(15) 0.0322(4) 0.303(10) Uani 1 d . .
H24A H 1.077 -0.3253 0.045 0.455 Uiso 1 calc . .
H24B H 1.0453 -0.3206 0.0215 0.455 Uiso 1 calc . .
H24C H 1.05 -0.2481 0.0419 0.455 Uiso 1 calc . .
C25A C 1.1228(6) -0.2038(13) 0.0311(5) 0.321(12) Uani 1 d . .
H25A H 1.138 -0.2395 0.0425 0.482 Uiso 1 calc . .
H25B H 1.1077 -0.1668 0.0421 0.482 Uiso 1 calc . .
H25C H 1.1408 -0.1738 0.0196 0.482 Uiso 1 calc . .
C26A C 1.0674(5) -0.1700(11) -0.0772(5) 0.113(5) Uani 1 d . .
C27A C 1.0858(4) -0.2053(8) -0.1037(3) 0.176(6) Uani 1 d . .
C28A C 1.1073(6) -0.1416(10) -0.1196(5) 0.247(10) Uani 1 d . .
H28A H 1.1301 -0.1229 -0.1095 0.37 Uiso 1 calc . .
H28B H 1.0895 -0.097 -0.123 0.37 Uiso 1 calc . .
H28C H 1.1162 -0.164 -0.1366 0.37 Uiso 1 calc . .
C29A C 1.1159(5) -0.2635(11) -0.0920(5) 0.290(10) Uani 1 d . .
H29A H 1.1382 -0.2337 -0.0847 0.435 Uiso 1 calc . .
H29B H 1.1252 -0.2994 -0.106 0.435 Uiso 1 calc . .
H29C H 1.1036 -0.2945 -0.0778 0.435 Uiso 1 calc . .
C30A C 1.0536(5) -0.2445(14) -0.1200(4) 0.237(10) Uani 1 d . .
H30A H 1.0427 -0.2893 -0.11 0.356 Uiso 1 calc . .
H30B H 1.0646 -0.2637 -0.1369 0.356 Uiso 1 calc . .
H30C H 1.0328 -0.2058 -0.1237 0.356 Uiso 1 calc . .
C31A C 0.9485(6) -0.3285(7) -0.0473(3) 0.081(4) Uani 1 d . .
C32A C 0.9498(4) -0.4189(6) -0.0457(2) 0.123(6) Uani 1 d . .
C33A C 0.9220(5) -0.4554(8) -0.0656(3) 0.198(8) Uani 1 d . .
H33A H 0.8976 -0.4244 -0.0661 0.297 Uiso 1 calc . .
H33B H 0.9161 -0.5101 -0.0604 0.297 Uiso 1 calc . .
H33C H 0.9342 -0.4552 -0.0833 0.297 Uiso 1 calc . .
C34A C 0.9371(8) -0.4407(10) -0.0170(3) 0.261(11) Uani 1 d . .
H34A H 0.954 -0.4128 -0.0042 0.391 Uiso 1 calc . .
H34B H 0.9397 -0.4981 -0.0144 0.391 Uiso 1 calc . .
H34C H 0.9097 -0.4249 -0.0142 0.391 Uiso 1 calc . .
C35A C 0.9909(4) -0.4549(10) -0.0479(6) 0.274(13) Uani 1 d . .
H35A H 1.0081 -0.431 -0.0345 0.41 Uiso 1 calc . .
H35B H 1.0014 -0.4443 -0.0657 0.41 Uiso 1 calc . .
H35C H 0.9894 -0.5124 -0.045 0.41 Uiso 1 calc . .
C36A C 0.9291(5) -0.1631(9) -0.0029(3) 0.072(4) Uani 1 d . .
C37A C 0.9177(4) -0.1558(7) 0.0279(3) 0.103(5) Uani 1 d . .
C38A C 0.8827(4) -0.1028(9) 0.0327(5) 0.137(7) Uani 1 d . .
H38A H 0.8896 -0.0479 0.0281 0.205 Uiso 1 calc . .
H38B H 0.8752 -0.1055 0.0515 0.205 Uiso 1 calc . .
H38C H 0.8607 -0.1205 0.0216 0.205 Uiso 1 calc . .
C39A C 0.9068(7) -0.2417(7) 0.0354(4) 0.191(10) Uani 1 d . .
H39A H 0.9296 -0.2763 0.0327 0.286 Uiso 1 calc . .
H39B H 0.8851 -0.2599 0.0242 0.286 Uiso 1 calc . .
H39C H 0.8989 -0.2437 0.0542 0.286 Uiso 1 calc . .
C40A C 0.9513(5) -0.1279(13) 0.0461(4) 0.179(8) Uani 1 d . .
H40A H 0.9745 -0.1612 0.0431 0.269 Uiso 1 calc . .
H40B H 0.9431 -0.1323 0.0648 0.269 Uiso 1 calc . .
H40C H 0.9577 -0.0724 0.0421 0.269 Uiso 1 calc . .
C41A C 0.8165(5) -0.2023(9) -0.0623(4) 0.083(4) Uani 1 d . .
C42A C 0.7811(4) -0.2567(8) -0.0576(3) 0.144(6) Uani 1 d . .
C43A C 0.7432(4) -0.2115(10) -0.0509(6) 0.257(12) Uani 1 d . .
H43A H 0.7223 -0.2495 -0.0467 0.385 Uiso 1 calc . .
H43B H 0.7353 -0.1793 -0.0663 0.385 Uiso 1 calc . .
H43C H 0.7477 -0.1768 -0.0356 0.385 Uiso 1 calc . .
C44A C 0.7711(7) -0.3027(12) -0.0835(3) 0.230(8) Uani 1 d . .
H44A H 0.7933 -0.3368 -0.0884 0.344 Uiso 1 calc . .
H44B H 0.766 -0.2648 -0.0979 0.344 Uiso 1 calc . .
H44C H 0.7477 -0.3355 -0.0806 0.344 Uiso 1 calc . .
C45A C 0.7915(7) -0.3156(11) -0.0356(3) 0.281(9) Uani 1 d . .
H45A H 0.8189 -0.3325 -0.0377 0.421 Uiso 1 calc . .
H45B H 0.7743 -0.362 -0.0368 0.421 Uiso 1 calc . .
H45C H 0.7882 -0.2901 -0.0182 0.421 Uiso 1 calc . .
C46A C 0.8891(5) -0.1784(7) -0.1159(3) 0.078(4) Uani 1 d . .
C47A C 0.9008(4) -0.2290(8) -0.1410(3) 0.121(6) Uani 1 d . .
C48A C 0.9446(4) -0.2497(14) -0.1411(5) 0.167(8) Uani 1 d . .
H48A H 0.9507 -0.2834 -0.1257 0.251 Uiso 1 calc . .
H48B H 0.9601 -0.2007 -0.1401 0.251 Uiso 1 calc . .
H48C H 0.9512 -0.2781 -0.1575 0.251 Uiso 1 calc . .
C49A C 0.8771(6) -0.3070(8) -0.1383(4) 0.176(8) Uani 1 d . .
H49A H 0.8843 -0.3338 -0.1217 0.264 Uiso 1 calc . .
H49B H 0.883 -0.3419 -0.1534 0.264 Uiso 1 calc . .
H49C H 0.8489 -0.2949 -0.1382 0.264 Uiso 1 calc . .
C50A C 0.8902(8) -0.1806(12) -0.1651(3) 0.208(11) Uani 1 d . .
H50A H 0.8962 -0.211 -0.1813 0.311 Uiso 1 calc . .
H50B H 0.9054 -0.1312 -0.1651 0.311 Uiso 1 calc . .
H50C H 0.8621 -0.1682 -0.1647 0.311 Uiso 1 calc . .
C51A C 0.7798(4) 0.0350(8) -0.1202(4) 0.077(4) Uani 1 d . .
C52A C 0.7436(4) 0.0240(7) -0.1374(3) 0.097(5) Uani 1 d . .
C53A C 0.7469(7) -0.0207(12) -0.1643(3) 0.196(9) Uani 1 d . .
H53A H 0.7589 -0.0729 -0.1614 0.294 Uiso 1 calc . .
H53B H 0.7633 0.0101 -0.1766 0.294 Uiso 1 calc . .
H53C H 0.7206 -0.0276 -0.172 0.294 Uiso 1 calc . .
C54A C 0.7268(5) 0.1032(7) -0.1459(4) 0.141(7) Uani 1 d . .
H54A H 0.7022 0.0946 -0.1557 0.211 Uiso 1 calc . .
H54B H 0.7456 0.1305 -0.1575 0.211 Uiso 1 calc . .
H54C H 0.7216 0.1358 -0.1302 0.211 Uiso 1 calc . .
C55A C 0.7175(5) -0.0263(12) -0.1193(4) 0.207(9) Uani 1 d . .
H55A H 0.7327 -0.071 -0.1123 0.311 Uiso 1 calc . .
H55B H 0.6951 -0.0465 -0.1295 0.311 Uiso 1 calc . .
H55C H 0.7079 0.0064 -0.1045 0.311 Uiso 1 calc . .
C56A C 0.8128(4) 0.0850(8) -0.0540(3) 0.068(4) Uani 1 d . .
C57A C 0.7921(3) 0.1087(7) -0.0271(3) 0.092(5) Uani 1 d . .
C58A C 0.8249(4) 0.1184(12) -0.0061(3) 0.128(7) Uani 1 d . .
H58A H 0.8388 0.0679 -0.004 0.193 Uiso 1 calc . .
H58B H 0.8132 0.1341 0.0109 0.193 Uiso 1 calc . .
H58C H 0.8433 0.1595 -0.012 0.193 Uiso 1 calc . .
C59A C 0.7645(5) 0.0403(8) -0.0191(4) 0.154(7) Uani 1 d . .
H59A H 0.7797 -0.0086 -0.0169 0.23 Uiso 1 calc . .
H59B H 0.7446 0.0326 -0.033 0.23 Uiso 1 calc . .
H59C H 0.7515 0.0535 -0.0022 0.23 Uiso 1 calc . .
C60A C 0.7691(5) 0.1857(8) -0.0308(5) 0.121(7) Uani 1 d . .
H60A H 0.7558 0.1993 -0.0141 0.181 Uiso 1 calc . .
H60B H 0.7496 0.1788 -0.0449 0.181 Uiso 1 calc . .
H60C H 0.7872 0.2286 -0.0356 0.181 Uiso 1 calc . .
C61A C 0.8346(4) 0.3205(7) -0.1141(3) 0.061(3) Uani 1 d . .
C62A C 0.8068(3) 0.3924(6) -0.1170(2) 0.061(3) Uani 1 d . .
C63A C 0.7637(3) 0.3663(8) -0.1181(3) 0.074(4) Uani 1 d . .
H63A H 0.7468 0.4132 -0.1197 0.111 Uiso 1 calc . .
H63B H 0.757 0.3372 -0.1018 0.111 Uiso 1 calc . .
H63C H 0.7597 0.3317 -0.1336 0.111 Uiso 1 calc . .
C64A C 0.8160(5) 0.4379(10) -0.1432(3) 0.135(6) Uani 1 d . .
H64A H 0.7985 0.4839 -0.1447 0.203 Uiso 1 calc . .
H64B H 0.8119 0.4025 -0.1584 0.203 Uiso 1 calc . .
H64C H 0.8433 0.456 -0.1429 0.203 Uiso 1 calc . .
C65A C 0.8136(5) 0.4408(8) -0.0916(3) 0.106(5) Uani 1 d . .
H65A H 0.7968 0.488 -0.0919 0.159 Uiso 1 calc . .
H65B H 0.8412 0.4572 -0.0907 0.159 Uiso 1 calc . .
H65C H 0.8072 0.4082 -0.076 0.159 Uiso 1 calc . .
C66A C 0.8950(4) 0.1745(7) -0.1557(3) 0.056(3) Uani 1 d . .
C67A C 0.8983(3) 0.1542(6) -0.1854(3) 0.072(4) Uani 1 d . .
C68A C 0.8624(4) 0.1110(9) -0.1960(4) 0.147(6) Uani 1 d . .
H68A H 0.8582 0.0622 -0.1858 0.22 Uiso 1 calc . .
H68B H 0.8666 0.0976 -0.2148 0.22 Uiso 1 calc . .
H68C H 0.8393 0.1454 -0.1944 0.22 Uiso 1 calc . .
C69A C 0.9345(4) 0.0996(10) -0.1903(5) 0.193(8) Uani 1 d . .
H69A H 0.9304 0.0484 -0.1814 0.289 Uiso 1 calc . .
H69B H 0.9581 0.125 -0.1831 0.289 Uiso 1 calc . .
H69C H 0.9378 0.0911 -0.2095 0.289 Uiso 1 calc . .
C70A C 0.9067(6) 0.2303(7) -0.2008(3) 0.120(7) Uani 1 d . .
H70A H 0.9308 0.255 -0.1939 0.18 Uiso 1 calc . .
H70B H 0.8847 0.2672 -0.1987 0.18 Uiso 1 calc . .
H70C H 0.9102 0.2177 -0.2197 0.18 Uiso 1 calc . .
C71A C 0.9867(5) 0.4074(8) -0.1254(3) 0.073(4) Uani 1 d . .
C72A C 0.9957(3) 0.4637(7) -0.1476(3) 0.093(5) Uani 1 d . .
C73A C 0.9974(7) 0.4185(11) -0.1737(3) 0.147(8) Uani 1 d . .
H73A H 0.9712 0.3977 -0.1779 0.22 Uiso 1 calc . .
H73B H 1.0159 0.3743 -0.1721 0.22 Uiso 1 calc . .
H73C H 1.006 0.4543 -0.1879 0.22 Uiso 1 calc . .
C74A C 0.9658(4) 0.5317(8) -0.1504(5) 0.128(7) Uani 1 d . .
H74A H 0.9405 0.5101 -0.1563 0.192 Uiso 1 calc . .
H74B H 0.9753 0.5702 -0.1635 0.192 Uiso 1 calc . .
H74C H 0.9624 0.5581 -0.1332 0.192 Uiso 1 calc . .
C75A C 1.0354(4) 0.4974(9) -0.1398(4) 0.130(7) Uani 1 d . .
H75A H 1.0328 0.5275 -0.1232 0.195 Uiso 1 calc . .
H75B H 1.0448 0.5326 -0.154 0.195 Uiso 1 calc . .
H75C H 1.0541 0.4539 -0.1373 0.195 Uiso 1 calc . .
C76A C 0.9381(4) 0.3310(5) -0.0527(3) 0.054(3) Uani 1 d . .
C77A C 0.9140(5) 0.3366(6) -0.0277(3) 0.062(3) Uani 1 d . .
C78A C 0.9317(6) 0.3332(8) -0.0026(3) 0.082(4) Uani 1 d . .
H78A H 0.9594 0.3295 -0.0011 0.098 Uiso 1 calc . .
C79A C 0.9078(6) 0.3355(9) 0.0206(3) 0.089(5) Uani 1 d . .
H79A H 0.9197 0.333 0.0377 0.107 Uiso 1 calc . .
N80A N 0.8687(5) 0.3412(8) 0.0186(3) 0.096(4) Uani 1 d . .
C81A C 0.8515(6) 0.3419(12) -0.0051(3) 0.097(5) Uani 1 d . .
H81A H 0.8236 0.343 -0.0059 0.116 Uiso 1 calc . .
C82A C 0.8722(5) 0.3411(10) -0.0282(3) 0.083(4) Uani 1 d . .
H82A H 0.8588 0.3437 -0.0447 0.099 Uiso 1 calc . .
C91A C 1.0009(8) -0.0164(10) 0.8586(4) 0.133(9) Uani 1 d . .
H91A H 1.0106 0.0116 0.8428 0.2 Uiso 1 calc . .
H91B H 0.9784 -0.0497 0.8536 0.2 Uiso 1 calc . .
H91C H 1.0218 -0.0499 0.8659 0.2 Uiso 1 calc . .
C92A C 0.9887(9) 0.0409(11) 0.8784(5) 0.148(8) Uani 1 d . .
H92A H 0.9678 0.073 0.87 0.178 Uiso 1 calc . .
H92B H 1.0114 0.077 0.881 0.178 Uiso 1 calc . .
C93A C 0.9740(6) 0.0210(8) 0.9061(4) 0.093(5) Uani 1 d . .
H93A H 0.9518 -0.0162 0.9036 0.112 Uiso 1 calc . .
H93B H 0.9953 -0.0099 0.9147 0.112 Uiso 1 calc . .
N94A N 0.9607(4) 0.0801(8) 0.9263(3) 0.102(4) Uani 1 d . .
H94A H 0.9806 0.1229 0.9266 0.122 Uiso 1 calc . .
H94B H 0.9362 0.1041 0.9193 0.122 Uiso 1 calc . .
C95A C 0.9532(5) 0.0597(8) 0.9529(4) 0.089(5) Uani 1 d . .
H95A H 0.9783 0.0414 0.9609 0.107 Uiso 1 calc . .
H95B H 0.9351 0.0136 0.9529 0.107 Uiso 1 calc . .
C96A C 0.9367(7) 0.1200(11) 0.9707(5) 0.129(7) Uani 1 d . .
H96A H 0.9528 0.1686 0.969 0.154 Uiso 1 calc . .
H96B H 0.91 0.133 0.9642 0.154 Uiso 1 calc . .
C97A C 0.9336(7) 0.1011(11) 0.9992(5) 0.123(7) Uani 1 d . .
H97A H 0.9216 0.1458 1.0086 0.185 Uiso 1 calc . .
H97B H 0.9599 0.0913 1.0064 0.185 Uiso 1 calc . .
H97C H 0.9174 0.0535 1.0015 0.185 Uiso 1 calc . .
Cr1B Cr 0.80083(6) 0.29161(10) 0.24285(4) 0.0491(5) Uani 1 d . .
Cr2B Cr 0.72807(6) 0.14336(10) 0.24761(4) 0.0463(5) Uani 1 d . .
Cr3B Cr 0.71934(6) -0.04606(10) 0.22101(4) 0.0482(5) Uani 1 d . .
Cr4B Cr 0.78752(6) -0.18507(10) 0.20082(5) 0.0557(6) Uani 1 d . .
Cr5B Cr 0.88117(6) -0.17818(11) 0.17461(5) 0.0617(6) Uani 1 d . .
Cr6B Cr 0.95783(7) -0.04417(11) 0.17879(6) 0.0731(7) Uani 1 d . .
Cr7B Cr 0.96053(6) 0.15766(11) 0.19030(5) 0.0570(6) Uani 1 d . .
Cr8B Cr 0.90303(6) 0.28314(11) 0.22829(5) 0.0575(6) Uani 1 d . .
F1B F 0.77435(18) 0.1846(3) 0.23036(13) 0.0420(16) Uani 1 d . .
F2B F 0.74935(19) 0.0366(3) 0.23939(14) 0.0493(18) Uani 1 d . .
F3B F 0.76747(19) -0.0763(3) 0.20225(13) 0.0446(16) Uani 1 d . .
F4B F 0.8407(2) -0.1443(3) 0.20058(16) 0.0566(19) Uani 1 d . .
F5B F 0.9027(2) -0.0703(3) 0.17442(16) 0.064(2) Uani 1 d . .
F6B F 0.9427(2) 0.0485(4) 0.19896(17) 0.066(2) Uani 1 d . .
F7B F 0.90924(18) 0.1942(3) 0.20190(14) 0.0453(17) Uani 1 d . .
F8B F 0.85429(19) 0.2277(3) 0.23996(13) 0.0450(17) Uani 1 d . .
O1B O 0.7447(3) 0.3455(5) 0.2408(2) 0.080(3) Uani 1 d . .
O2B O 0.7044(3) 0.2492(5) 0.25515(19) 0.064(3) Uani 1 d . .
O3B O 0.7924(3) 0.2496(5) 0.28339(18) 0.065(3) Uani 1 d . .
O4B O 0.7529(3) 0.1394(5) 0.28285(17) 0.058(2) Uani 1 d . .
O5B O 0.6791(3) 0.0940(5) 0.26398(19) 0.060(2) Uani 1 d . .
O6B O 0.6694(3) -0.0183(5) 0.23947(17) 0.055(2) Uani 1 d . .
O7B O 0.7010(3) 0.1466(4) 0.21232(18) 0.055(2) Uani 1 d . .
O8B O 0.7071(3) 0.0266(4) 0.19085(17) 0.052(2) Uani 1 d . .
O9B O 0.6887(2) -0.1312(4) 0.20200(19) 0.057(2) Uani 1 d . .
O10B O 0.7330(3) -0.2317(4) 0.2005(2) 0.069(3) Uani 1 d . .
O11B O 0.7314(3) -0.1206(4) 0.25025(17) 0.054(2) Uani 1 d . .
O12B O 0.7896(3) -0.1875(4) 0.24047(19) 0.061(2) Uani 1 d . .
O13B O 0.8075(3) -0.2971(4) 0.2004(2) 0.065(3) Uani 1 d . .
O14B O 0.8619(3) -0.2877(4) 0.1744(2) 0.070(3) Uani 1 d . .
O15B O 0.7851(3) -0.1824(5) 0.1617(2) 0.067(3) Uani 1 d . .
O16B O 0.8449(3) -0.1459(5) 0.1452(2) 0.071(3) Uani 1 d . .
O17B O 0.9215(3) -0.2116(6) 0.1479(2) 0.078(3) Uani 1 d . .
O18B O 0.9750(2) -0.1405(5) 0.1590(3) 0.085(3) Uani 1 d . .
O19B O 0.9168(3) -0.2076(5) 0.2041(2) 0.077(3) Uani 1 d . .
O20B O 0.9591(3) -0.1076(5) 0.2133(3) 0.091(4) Uani 1 d . .
O21B O 1.0128(3) -0.0159(6) 0.1821(3) 0.108(4) Uani 1 d . .
O22B O 1.0130(3) 0.1161(6) 0.1778(3) 0.087(3) Uani 1 d . .
O23B O 0.9552(4) 0.0149(5) 0.1443(2) 0.093(3) Uani 1 d . .
O24B O 0.9403(3) 0.1463(5) 0.15312(19) 0.066(3) Uani 1 d . .
O25B O 0.9777(2) 0.2660(5) 0.1806(2) 0.063(3) Uani 1 d . .
O26B O 0.9515(3) 0.3377(5) 0.2150(2) 0.064(3) Uani 1 d . .
O27B O 0.9834(3) 0.1644(5) 0.2273(2) 0.066(3) Uani 1 d . .
O28B O 0.9348(3) 0.2197(6) 0.2544(2) 0.076(3) Uani 1 d . .
O29B O 0.8966(3) 0.3708(5) 0.2543(2) 0.074(3) Uani 1 d . .
O30B O 0.8304(2) 0.3941(5) 0.25555(18) 0.056(2) Uani 1 d . .
O31B O 0.8742(3) 0.3395(5) 0.19852(19) 0.065(2) Uani 1 d . .
O32B O 0.8083(3) 0.3146(4) 0.20069(19) 0.055(2) Uani 1 d . .
C1B C 0.7137(4) 0.3197(7) 0.2507(3) 0.069(4) Uani 1 d . .
C2B C 0.6819(4) 0.3858(7) 0.2547(3) 0.123(6) Uani 1 d . .
C3B C 0.6865(7) 0.4531(9) 0.2347(4) 0.207(9) Uani 1 d . .
H3B1 H 0.714 0.4702 0.2342 0.311 Uiso 1 calc . .
H3B2 H 0.6698 0.4979 0.24 0.311 Uiso 1 calc . .
H3B3 H 0.6785 0.4346 0.217 0.311 Uiso 1 calc . .
C4B C 0.6939(6) 0.4231(12) 0.2819(3) 0.196(8) Uani 1 d . .
H4B1 H 0.72 0.4469 0.2804 0.293 Uiso 1 calc . .
H4B2 H 0.6942 0.3817 0.2956 0.293 Uiso 1 calc . .
H4B3 H 0.6748 0.4642 0.2868 0.293 Uiso 1 calc . .
C5B C 0.6416(3) 0.3492(9) 0.2560(5) 0.158(9) Uani 1 d . .
H5B1 H 0.6419 0.3047 0.2686 0.237 Uiso 1 calc . .
H5B2 H 0.6341 0.3299 0.2383 0.237 Uiso 1 calc . .
H5B3 H 0.6226 0.3892 0.262 0.237 Uiso 1 calc . .
C6B C 0.7759(5) 0.1915(7) 0.2942(3) 0.064(4) Uani 1 d . .
C7B C 0.7752(4) 0.1830(7) 0.3255(3) 0.107(5) Uani 1 d . .
C8B C 0.7989(6) 0.2475(8) 0.3392(3) 0.152(7) Uani 1 d . .
H8B1 H 0.7923 0.2993 0.3314 0.228 Uiso 1 calc . .
H8B2 H 0.827 0.237 0.3369 0.228 Uiso 1 calc . .
H8B3 H 0.7925 0.248 0.3583 0.228 Uiso 1 calc . .
C9B C 0.7910(7) 0.0992(7) 0.3316(4) 0.182(9) Uani 1 d . .
H9B1 H 0.7787 0.0608 0.3195 0.273 Uiso 1 calc . .
H9B2 H 0.7847 0.0852 0.35 0.273 Uiso 1 calc . .
H9B3 H 0.8195 0.0984 0.3291 0.273 Uiso 1 calc . .
C10B C 0.7347(4) 0.1864(19) 0.3395(4) 0.239(13) Uani 1 d . .
H10D H 0.7172 0.1463 0.3318 0.359 Uiso 1 calc . .
H10E H 0.7231 0.2393 0.3371 0.359 Uiso 1 calc . .
H10F H 0.7381 0.1758 0.3586 0.359 Uiso 1 calc . .
C11B C 0.6596(4) 0.0353(7) 0.2575(3) 0.055(3) Uani 1 d . .
C12B C 0.6203(3) 0.0200(6) 0.2708(2) 0.071(4) Uani 1 d . .
C13B C 0.6326(6) -0.0088(14) 0.2989(3) 0.204(9) Uani 1 d . .
H13D H 0.6513 0.0291 0.3066 0.306 Uiso 1 calc . .
H13E H 0.6451 -0.0611 0.2975 0.306 Uiso 1 calc . .
H13F H 0.6094 -0.0126 0.3103 0.306 Uiso 1 calc . .
C14B C 0.5980(5) 0.0990(8) 0.2762(5) 0.157(10) Uani 1 d . .
H14D H 0.6165 0.1393 0.2825 0.236 Uiso 1 calc . .
H14E H 0.5778 0.0901 0.2898 0.236 Uiso 1 calc . .
H14F H 0.5855 0.1173 0.2597 0.236 Uiso 1 calc . .
C15B C 0.5931(5) -0.0453(9) 0.2603(4) 0.182(8) Uani 1 d . .
H15D H 0.5832 -0.0302 0.2427 0.273 Uiso 1 calc . .
H15E H 0.571 -0.0523 0.2726 0.273 Uiso 1 calc . .
H15F H 0.6078 -0.0952 0.2589 0.273 Uiso 1 calc . .
C16B C 0.6975(3) 0.1031(6) 0.1920(3) 0.047(3) Uani 1 d . .
C17B C 0.6824(3) 0.1440(6) 0.1658(2) 0.061(3) Uani 1 d . .
C18B C 0.7020(5) 0.2260(7) 0.1631(4) 0.115(6) Uani 1 d . .
H18D H 0.6961 0.258 0.1789 0.172 Uiso 1 calc . .
H18E H 0.6919 0.2529 0.1472 0.172 Uiso 1 calc . .
H18F H 0.7305 0.2193 0.1615 0.172 Uiso 1 calc . .
C19B C 0.6378(3) 0.1560(12) 0.1686(4) 0.115(7) Uani 1 d . .
H19D H 0.6324 0.1885 0.1844 0.172 Uiso 1 calc . .
H19E H 0.625 0.1043 0.1705 0.172 Uiso 1 calc . .
H19F H 0.6276 0.1829 0.1528 0.172 Uiso 1 calc . .
C20B C 0.6919(6) 0.0936(9) 0.1411(2) 0.124(7) Uani 1 d . .
H20D H 0.7204 0.0871 0.1395 0.186 Uiso 1 calc . .
H20E H 0.6818 0.1203 0.1251 0.186 Uiso 1 calc . .
H20F H 0.6795 0.0413 0.1428 0.186 Uiso 1 calc . .
C21B C 0.6992(4) -0.2054(7) 0.1988(3) 0.063(4) Uani 1 d . .
C22B C 0.6652(4) -0.2631(6) 0.1930(2) 0.083(4) Uani 1 d . .
C23B C 0.6603(7) -0.3123(10) 0.2185(3) 0.174(7) Uani 1 d . .
H23D H 0.652 -0.2775 0.2331 0.262 Uiso 1 calc . .
H23E H 0.6854 -0.3374 0.2231 0.262 Uiso 1 calc . .
H23F H 0.6404 -0.3534 0.2156 0.262 Uiso 1 calc . .
C24B C 0.6774(6) -0.3211(9) 0.1709(3) 0.191(7) Uani 1 d . .
H24D H 0.6557 -0.3578 0.1673 0.287 Uiso 1 calc . .
H24E H 0.7005 -0.3512 0.1767 0.287 Uiso 1 calc . .
H24F H 0.6837 -0.2913 0.1547 0.287 Uiso 1 calc . .
C25B C 0.6282(4) -0.2175(10) 0.1856(5) 0.206(10) Uani 1 d . .
H25D H 0.6213 -0.181 0.2 0.309 Uiso 1 calc . .
H25E H 0.6066 -0.2551 0.1827 0.309 Uiso 1 calc . .
H25F H 0.6329 -0.1873 0.1692 0.309 Uiso 1 calc . .
C26B C 0.7610(4) -0.1656(6) 0.2569(3) 0.055(3) Uani 1 d . .
C27B C 0.7653(3) -0.1892(7) 0.2871(2) 0.073(4) Uani 1 d . .
C28B C 0.7258(4) -0.2227(10) 0.2951(4) 0.108(6) Uani 1 d . .
H28D H 0.7266 -0.2396 0.3138 0.162 Uiso 1 calc . .
H28E H 0.7195 -0.2685 0.2838 0.162 Uiso 1 calc . .
H28F H 0.7055 -0.1819 0.2929 0.162 Uiso 1 calc . .
C29B C 0.7706(6) -0.1122(8) 0.3040(3) 0.114(6) Uani 1 d . .
H29D H 0.796 -0.088 0.2998 0.17 Uiso 1 calc . .
H29E H 0.7696 -0.1256 0.3229 0.17 Uiso 1 calc . .
H29F H 0.7495 -0.0747 0.2997 0.17 Uiso 1 calc . .
C30B C 0.7994(4) -0.2447(9) 0.2926(4) 0.114(6) Uani 1 d . .
H30D H 0.8238 -0.2201 0.2864 0.171 Uiso 1 calc . .
H30E H 0.7952 -0.2949 0.283 0.171 Uiso 1 calc . .
H30F H 0.8011 -0.2552 0.3117 0.171 Uiso 1 calc . .
C31B C 0.8342(4) -0.3263(6) 0.1868(3) 0.060(4) Uani 1 d . .
C32B C 0.8367(3) -0.4183(6) 0.1842(2) 0.077(4) Uani 1 d . .
C33B C 0.8756(4) -0.4452(7) 0.1962(4) 0.121(7) Uani 1 d . .
H33D H 0.876 -0.4322 0.2152 0.181 Uiso 1 calc . .
H33E H 0.8973 -0.4179 0.1872 0.181 Uiso 1 calc . .
H33F H 0.8784 -0.5027 0.1939 0.181 Uiso 1 calc . .
C34B C 0.8374(7) -0.4368(9) 0.1542(2) 0.133(7) Uani 1 d . .
H34D H 0.8125 -0.4203 0.1462 0.199 Uiso 1 calc . .
H34E H 0.8411 -0.494 0.1516 0.199 Uiso 1 calc . .
H34F H 0.8591 -0.4079 0.1458 0.199 Uiso 1 calc . .
C35B C 0.8014(4) -0.4596(7) 0.1972(3) 0.087(5) Uani 1 d . .
H35D H 0.7772 -0.4423 0.1884 0.131 Uiso 1 calc . .
H35E H 0.8003 -0.4455 0.2161 0.131 Uiso 1 calc . .
H35F H 0.8042 -0.5173 0.1954 0.131 Uiso 1 calc . .
C36B C 0.8095(4) -0.1617(7) 0.1417(3) 0.063(3) Uani 1 d . .
C37B C 0.7890(4) -0.1535(6) 0.1153(3) 0.086(4) Uani 1 d . .
C38B C 0.8173(5) -0.1150(13) 0.0960(3) 0.190(9) Uani 1 d . .
H38D H 0.805 -0.1111 0.0785 0.284 Uiso 1 calc . .
H38E H 0.8412 -0.1473 0.0947 0.284 Uiso 1 calc . .
H38F H 0.8241 -0.0617 0.1024 0.284 Uiso 1 calc . .
C39B C 0.7804(9) -0.2402(8) 0.1079(5) 0.228(12) Uani 1 d . .
H39D H 0.7666 -0.2419 0.0908 0.342 Uiso 1 calc . .
H39E H 0.764 -0.2645 0.1217 0.342 Uiso 1 calc . .
H39F H 0.8052 -0.2695 0.1064 0.342 Uiso 1 calc . .
C40B C 0.7512(4) -0.1040(11) 0.1180(4) 0.146(8) Uani 1 d . .
H40D H 0.7378 -0.1018 0.1007 0.219 Uiso 1 calc . .
H40E H 0.7579 -0.0501 0.1237 0.219 Uiso 1 calc . .
H40F H 0.7339 -0.1287 0.1312 0.219 Uiso 1 calc . .
C41B C 0.9585(5) -0.1954(8) 0.1461(4) 0.079(4) Uani 1 d . .
C42B C 0.9832(4) -0.2533(7) 0.1295(3) 0.095(5) Uani 1 d . .
C43B C 1.0179(4) -0.2103(10) 0.1172(4) 0.209(7) Uani 1 d . .
H43D H 1.0084 -0.1715 0.1042 0.313 Uiso 1 calc . .
H43E H 1.0351 -0.2488 0.1084 0.313 Uiso 1 calc . .
H43F H 1.0327 -0.1827 0.1312 0.313 Uiso 1 calc . .
C44B C 0.9595(6) -0.2954(13) 0.1076(3) 0.229(9) Uani 1 d . .
H44D H 0.9382 -0.326 0.1157 0.344 Uiso 1 calc . .
H44E H 0.9768 -0.3314 0.0977 0.344 Uiso 1 calc . .
H44F H 0.9485 -0.2558 0.0954 0.344 Uiso 1 calc . .
C45B C 0.9975(6) -0.3151(9) 0.1496(3) 0.192(8) Uani 1 d . .
H45D H 0.9749 -0.3417 0.1577 0.287 Uiso 1 calc . .
H45E H 1.0129 -0.2886 0.1635 0.287 Uiso 1 calc . .
H45F H 1.014 -0.3544 0.1405 0.287 Uiso 1 calc . .
C46B C 0.9417(5) -0.1740(7) 0.2177(4) 0.084(4) Uani 1 d . .
C47B C 0.9553(4) -0.2185(7) 0.2451(3) 0.096(5) Uani 1 d . .
C48B C 0.9773(5) -0.2912(8) 0.2350(4) 0.163(9) Uani 1 d . .
H48D H 1.0011 -0.2743 0.2255 0.245 Uiso 1 calc . .
H48E H 0.9604 -0.3213 0.2228 0.245 Uiso 1 calc . .
H48F H 0.9847 -0.3249 0.2501 0.245 Uiso 1 calc . .
C49B C 0.9188(4) -0.2481(9) 0.2600(4) 0.122(6) Uani 1 d . .
H49D H 0.9036 -0.2834 0.2484 0.183 Uiso 1 calc . .
H49E H 0.9026 -0.2026 0.2652 0.183 Uiso 1 calc . .
H49F H 0.927 -0.2772 0.276 0.183 Uiso 1 calc . .
C50B C 0.9812(5) -0.1648(9) 0.2619(4) 0.139(7) Uani 1 d . .
H50D H 1.0039 -0.1477 0.2514 0.209 Uiso 1 calc . .
H50E H 0.9902 -0.1938 0.2776 0.209 Uiso 1 calc . .
H50F H 0.9661 -0.1181 0.2675 0.209 Uiso 1 calc . .
C51B C 1.0299(5) 0.0527(8) 0.1784(5) 0.111(5) Uani 1 d . .
C52B C 1.0740(5) 0.0533(7) 0.1712(3) 0.168(6) Uani 1 d . .
C53B C 1.0928(4) 0.1347(7) 0.1755(6) 0.193(11) Uani 1 d . .
H53D H 1.121 0.1315 0.1718 0.29 Uiso 1 calc . .
H53E H 1.0887 0.1514 0.194 0.29 Uiso 1 calc . .
H53F H 1.0807 0.1735 0.1635 0.29 Uiso 1 calc . .
C54B C 1.0758(10) 0.0284(17) 0.1418(3) 0.310(13) Uani 1 d . .
H54D H 1.0631 -0.0234 0.1396 0.466 Uiso 1 calc . .
H54E H 1.1033 0.0247 0.1362 0.466 Uiso 1 calc . .
H54F H 1.0621 0.068 0.1309 0.466 Uiso 1 calc . .
C55B C 1.0933(5) -0.0096(8) 0.1889(4) 0.245(8) Uani 1 d . .
H55D H 1.0808 -0.0612 0.1858 0.367 Uiso 1 calc . .
H55E H 1.0902 0.0054 0.2077 0.367 Uiso 1 calc . .
H55F H 1.1214 -0.0133 0.1847 0.367 Uiso 1 calc . .
C56B C 0.9450(4) 0.0840(8) 0.1372(3) 0.069(4) Uani 1 d . .
C57B C 0.9360(4) 0.0947(7) 0.1061(3) 0.117(6) Uani 1 d . .
C58B C 0.9340(10) 0.1826(8) 0.1011(4) 0.253(14) Uani 1 d . .
H58D H 0.9135 0.2061 0.1123 0.38 Uiso 1 calc . .
H58E H 0.9278 0.1922 0.0823 0.38 Uiso 1 calc . .
H58F H 0.9594 0.2068 0.1054 0.38 Uiso 1 calc . .
C59B C 0.9704(5) 0.0599(14) 0.0906(4) 0.221(10) Uani 1 d . .
H59D H 0.9684 0.0018 0.0905 0.332 Uiso 1 calc . .
H59E H 0.9951 0.0755 0.0992 0.332 Uiso 1 calc . .
H59F H 0.9699 0.0799 0.0723 0.332 Uiso 1 calc . .
C60B C 0.8984(5) 0.0491(14) 0.0996(7) 0.275(12) Uani 1 d . .
H60D H 0.8768 0.0695 0.1105 0.412 Uiso 1 calc . .
H60E H 0.9024 -0.0075 0.1035 0.412 Uiso 1 calc . .
H60F H 0.892 0.0558 0.0808 0.412 Uiso 1 calc . .
C61B C 0.9745(4) 0.3320(8) 0.1954(3) 0.067(4) Uani 1 d . .
C62B C 0.9966(3) 0.4058(7) 0.1830(2) 0.081(4) Uani 1 d . .
C63B C 0.9903(6) 0.4744(8) 0.2026(3) 0.135(7) Uani 1 d . .
H63D H 0.9629 0.4919 0.2017 0.202 Uiso 1 calc . .
H63E H 1.0076 0.5187 0.1978 0.202 Uiso 1 calc . .
H63F H 0.9964 0.4564 0.2207 0.202 Uiso 1 calc . .
C64B C 1.0397(3) 0.3823(9) 0.1825(6) 0.196(11) Uani 1 d . .
H64D H 1.047 0.36 0.1999 0.294 Uiso 1 calc . .
H64E H 1.0558 0.4293 0.1789 0.294 Uiso 1 calc . .
H64F H 1.044 0.3425 0.1686 0.294 Uiso 1 calc . .
C65B C 0.9797(6) 0.4302(12) 0.1561(3) 0.179(7) Uani 1 d . .
H65D H 0.9512 0.4361 0.1576 0.269 Uiso 1 calc . .
H65E H 0.9859 0.3894 0.1428 0.269 Uiso 1 calc . .
H65F H 0.9913 0.4809 0.1506 0.269 Uiso 1 calc . .
C66B C 0.9702(5) 0.1860(7) 0.2501(3) 0.073(4) Uani 1 d . .
C67B C 0.9963(4) 0.1690(7) 0.2741(3) 0.113(5) Uani 1 d . .
C68B C 1.0134(6) 0.0842(8) 0.2716(5) 0.148(8) Uani 1 d . .
H68D H 1.0287 0.0801 0.2551 0.222 Uiso 1 calc . .
H68E H 0.9919 0.0455 0.2712 0.222 Uiso 1 calc . .
H68F H 1.0305 0.0733 0.2868 0.222 Uiso 1 calc . .
C69B C 1.0308(4) 0.2283(9) 0.2714(4) 0.149(7) Uani 1 d . .
H69D H 1.0441 0.2198 0.2543 0.223 Uiso 1 calc . .
H69E H 1.0495 0.22 0.2859 0.223 Uiso 1 calc . .
H69F H 1.0207 0.2828 0.2721 0.223 Uiso 1 calc . .
C70B C 0.9756(6) 0.1736(14) 0.3010(3) 0.154(9) Uani 1 d . .
H70D H 0.9948 0.1647 0.3152 0.23 Uiso 1 calc . .
H70E H 0.9551 0.1328 0.3019 0.23 Uiso 1 calc . .
H70F H 0.9637 0.2262 0.3031 0.23 Uiso 1 calc . .
C71B C 0.8629(4) 0.4055(8) 0.2629(3) 0.061(3) Uani 1 d . .
C72B C 0.8752(3) 0.4777(7) 0.2840(2) 0.084(4) Uani 1 d . .
C73B C 0.8721(6) 0.4361(10) 0.3105(2) 0.126(7) Uani 1 d . .
H73D H 0.894 0.3986 0.3124 0.189 Uiso 1 calc . .
H73E H 0.8472 0.4072 0.3114 0.189 Uiso 1 calc . .
H73F H 0.8733 0.4754 0.3248 0.189 Uiso 1 calc . .
C74B C 0.8416(4) 0.5379(8) 0.2817(3) 0.131(6) Uani 1 d . .
H74D H 0.844 0.5672 0.2649 0.196 Uiso 1 calc . .
H74E H 0.8428 0.5751 0.2967 0.196 Uiso 1 calc . .
H74F H 0.8164 0.5098 0.282 0.196 Uiso 1 calc . .
C75B C 0.9153(4) 0.5139(10) 0.2782(4) 0.105(6) Uani 1 d . .
H75D H 0.9145 0.542 0.2612 0.157 Uiso 1 calc . .
H75E H 0.935 0.4716 0.2774 0.157 Uiso 1 calc . .
H75F H 0.9221 0.5513 0.2924 0.157 Uiso 1 calc . .
C76B C 0.8387(4) 0.3300(6) 0.1882(3) 0.053(3) Uani 1 d . .
C77B C 0.8378(4) 0.3367(6) 0.1575(3) 0.051(3) Uani 1 d . .
C78B C 0.8012(4) 0.3420(8) 0.1453(3) 0.067(4) Uani 1 d . .
H78B H 0.7774 0.3402 0.1551 0.08 Uiso 1 calc . .
C79B C 0.8017(6) 0.3504(10) 0.1173(4) 0.090(5) Uani 1 d . .
H79B H 0.7776 0.3581 0.1082 0.108 Uiso 1 calc . .
N80B N 0.8347(5) 0.3479(8) 0.1033(3) 0.085(4) Uani 1 d . .
C81B C 0.8688(5) 0.3461(10) 0.1147(4) 0.087(5) Uani 1 d . .
H81B H 0.8915 0.3491 0.1038 0.104 Uiso 1 calc . .
C82B C 0.8742(4) 0.3399(9) 0.1427(3) 0.068(4) Uani 1 d . .
H82B H 0.8993 0.3379 0.1509 0.081 Uiso 1 calc . .
C91B C 0.8842(6) -0.0120(13) 0.2835(5) 0.132(7) Uani 1 d . .
H91D H 0.8793 0.0018 0.3022 0.198 Uiso 1 calc . .
H91E H 0.9114 0.0009 0.2789 0.198 Uiso 1 calc . .
H91F H 0.8797 -0.069 0.2809 0.198 Uiso 1 calc . .
C92B C 0.8534(8) 0.0401(15) 0.2638(5) 0.141(8) Uani 1 d . .
H92C H 0.8259 0.029 0.2692 0.169 Uiso 1 calc . .
H92D H 0.8583 0.0976 0.2663 0.169 Uiso 1 calc . .
C93B C 0.8579(4) 0.0217(7) 0.2379(4) 0.076(4) Uani 1 d . .
H93C H 0.8504 -0.0346 0.2352 0.091 Uiso 1 calc . .
H93D H 0.8861 0.0268 0.2332 0.091 Uiso 1 calc . .
N94B N 0.8354(6) 0.0701(7) 0.2203(3) 0.125(5) Uani 1 d . .
H94C H 0.8076 0.065 0.226 0.15 Uiso 1 calc . .
H94D H 0.8431 0.1258 0.2239 0.15 Uiso 1 calc . .
C95B C 0.8355(5) 0.0613(7) 0.1923(3) 0.081(4) Uani 1 d . .
H95C H 0.8289 0.0048 0.1892 0.097 Uiso 1 calc . .
H95D H 0.8633 0.0673 0.187 0.097 Uiso 1 calc . .
C96B C 0.8116(8) 0.1084(9) 0.1708(4) 0.130(7) Uani 1 d . .
H96C H 0.7839 0.0918 0.1734 0.156 Uiso 1 calc . .
H96D H 0.8128 0.1647 0.1765 0.156 Uiso 1 calc . .
C97B C 0.8171(6) 0.1100(10) 0.1437(4) 0.105(6) Uani 1 d . .
H97D H 0.7975 0.1451 0.1356 0.158 Uiso 1 calc . .
H97E H 0.8142 0.0562 0.1366 0.158 Uiso 1 calc . .
H97F H 0.8435 0.13 0.1398 0.158 Uiso 1 calc . .
Ag1C Ag 0.83238(7) 0.35018(11) 0.05692(3) 0.1272(7) Uani 1 d . .
N1C N 0.7432(8) 0.353(2) 0.0402(5) 0.221(9) Uani 1 d . .
O1C O 0.7590(8) 0.4071(18) 0.0594(5) 0.247(9) Uani 1 d . .
O2C O 0.7696(6) 0.3133(18) 0.0334(5) 0.217(9) Uani 1 d . .
O3C O 0.7056(7) 0.348(3) 0.0381(6) 0.359(18) Uani 1 d . .
C1D C 0.827(2) 0.5596(16) 0.0236(8) 0.375(11) Uani 1 d . .
H1D1 H 0.8005 0.5621 0.0316 0.563 Uiso 1 calc . .
H1D2 H 0.8273 0.5169 0.0103 0.563 Uiso 1 calc . .
H1D3 H 0.8326 0.6103 0.0149 0.563 Uiso 1 calc . .
C2D C 0.858(2) 0.5423(16) 0.0460(7) 0.330(9) Uani 1 d . .
C3D C 0.898(2) 0.519(2) 0.0522(9) 0.380(13) Uani 1 d . .
H3D1 H 0.9005 0.5075 0.0713 0.57 Uiso 1 calc . .
H3D2 H 0.9164 0.5618 0.0474 0.57 Uiso 1 calc . .
H3D3 H 0.9051 0.471 0.042 0.57 Uiso 1 calc . .
O1D O 0.8389(18) 0.569(2) 0.0720(7) 0.410(13) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cr1A F8A 2.052(7) . ?
Cr1A O30A 2.053(10) . ?
Cr1A O3A 2.058(10) . ?
Cr1A O1A 2.070(11) . ?
Cr1A O32A 2.078(9) . ?
Cr1A F1A 2.079(6) . ?
Cr2A F1A 1.881(7) . ?
Cr2A F2A 1.919(6) . ?
Cr2A O4A 1.952(11) . ?
Cr2A O5A 1.965(10) . ?
Cr2A O2A 1.960(9) . ?
Cr2A O7A 1.999(13) . ?
Cr3A O8A 1.895(17) . ?
Cr3A F3A 1.903(8) . ?
Cr3A F2A 1.911(8) . ?
Cr3A O11A 1.919(15) . ?
Cr3A O6A 1.977(13) . ?
Cr3A O9A 1.992(16) . ?
Cr4A O10A 1.878(14) . ?
Cr4A O12A 1.901(14) . ?
Cr4A F4A 1.909(8) . ?
Cr4A F3A 1.908(7) . ?
Cr4A O15A 1.937(11) . ?
Cr4A O13A 1.989(10) . ?
Cr5A O19A 1.891(12) . ?
Cr5A F5A 1.914(6) . ?
Cr5A F4A 1.916(8) . ?
Cr5A O14A 1.922(10) . ?
Cr5A O16A 1.943(12) . ?
Cr5A O17A 1.969(13) . ?
Cr6A F6A 1.891(6) . ?
Cr6A O23A 1.894(11) . ?
Cr6A F5A 1.905(8) . ?
Cr6A O18A 1.909(10) . ?
Cr6A O21A 1.934(12) . ?
Cr6A O20A 1.948(11) . ?
Cr7A F7A 1.912(7) . ?
Cr7A O25A 1.926(8) . ?
Cr7A O22A 1.926(10) . ?
Cr7A F6A 1.938(6) . ?
Cr7A O24A 1.950(10) . ?
Cr7A O27A 1.964(9) . ?
Cr8A O29A 1.935(10) . ?
Cr8A F8A 1.963(7) . ?
Cr8A F7A 2.012(6) . ?
Cr8A O31A 2.013(8) . ?
Cr8A O28A 2.034(11) . ?
Cr8A O26A 2.035(10) . ?
O1A C1A 1.167(15) . ?
O2A C1A 1.202(15) . ?
O3A C6A 1.277(18) . ?
O4A C6A 1.203(19) . ?
O5A C11A 1.245(18) . ?
O6A C11A 1.16(2) . ?
O7A C16A 1.35(3) . ?
O8A C16A 1.17(3) . ?
O9A C21A 1.19(2) . ?
O10A C21A 1.27(3) . ?
O11A C26A 1.24(2) . ?
O12A C26A 1.31(2) . ?
O13A C31A 1.23(2) . ?
O14A C31A 1.18(2) . ?
O15A C36A 1.263(18) . ?
O16A C36A 1.168(19) . ?
O17A C41A 1.15(2) . ?
O18A C41A 1.240(19) . ?
O19A C46A 1.197(19) . ?
O20A C46A 1.310(18) . ?
O21A C51A 1.249(17) . ?
O22A C51A 1.275(16) . ?
O23A C56A 1.257(17) . ?
O24A C56A 1.267(16) . ?
O25A C61A 1.211(15) . ?
O26A C61A 1.275(16) . ?
O27A C66A 1.252(15) . ?
O28A C66A 1.246(16) . ?
O29A C71A 1.331(18) . ?
O30A C71A 1.216(19) . ?
O31A C76A 1.282(15) . ?
O32A C76A 1.242(15) . ?
C1A C2A 1.577(18) . ?
C2A C5A 1.475(14) . ?
C2A C3A 1.504(14) . ?
C2A C4A 1.523(15) . ?
C6A C7A 1.51(2) . ?
C7A C10A 1.483(16) . ?
C7A C8A 1.498(15) . ?
C7A C9A 1.519(15) . ?
C11A C12A 1.50(2) . ?
C12A C15A 1.507(14) . ?
C12A C13A 1.507(15) . ?
C12A C14A 1.509(14) . ?
C16A C17A 1.51(3) . ?
C17A C20A 1.482(16) . ?
C17A C18A 1.499(16) . ?
C17A C19A 1.513(16) . ?
C21A C22A 1.45(3) . ?
C22A C25A 1.490(16) . ?
C22A C23A 1.497(16) . ?
C22A C24A 1.505(16) . ?
C26A C27A 1.56(3) . ?
C27A C30A 1.488(16) . ?
C27A C28A 1.493(16) . ?
C27A C29A 1.504(15) . ?
C31A C32A 1.494(16) . ?
C32A C33A 1.479(15) . ?
C32A C35A 1.496(15) . ?
C32A C34A 1.515(15) . ?
C36A C37A 1.57(2) . ?
C37A C38A 1.476(14) . ?
C37A C40A 1.506(15) . ?
C37A C39A 1.509(14) . ?
C41A C42A 1.50(2) . ?
C42A C45A 1.495(15) . ?
C42A C43A 1.505(15) . ?
C42A C44A 1.521(15) . ?
C46A C47A 1.54(2) . ?
C47A C50A 1.474(15) . ?
C47A C48A 1.502(15) . ?
C47A C49A 1.515(15) . ?
C51A C52A 1.49(2) . ?
C52A C54A 1.482(14) . ?
C52A C55A 1.497(15) . ?
C52A C53A 1.518(15) . ?
C56A C57A 1.54(2) . ?
C57A C60A 1.494(14) . ?
C57A C59A 1.508(14) . ?
C57A C58A 1.512(15) . ?
C61A C62A 1.511(17) . ?
C62A C65A 1.499(13) . ?
C62A C63A 1.503(12) . ?
C62A C64A 1.522(13) . ?
C66A C67A 1.500(19) . ?
C67A C68A 1.487(14) . ?
C67A C70A 1.495(14) . ?
C67A C69A 1.525(14) . ?
C71A C72A 1.46(2) . ?
C72A C75A 1.484(14) . ?
C72A C73A 1.486(15) . ?
C72A C74A 1.509(14) . ?
C76A C77A 1.469(19) . ?
C77A C78A 1.37(2) . ?
C77A C82A 1.40(2) . ?
C78A C79A 1.39(2) . ?
C79A N80A 1.31(2) . ?
N80A C81A 1.30(2) . ?
N80A Ag1C 2.245(15) . ?
C81A C82A 1.33(2) . ?
C91A C92A 1.42(3) . ?
C92A C93A 1.48(3) . ?
C93A N94A 1.46(2) . ?
N94A C95A 1.38(2) . ?
C95A C96A 1.43(3) . ?
C96A C97A 1.44(3) . ?
Cr1B O30B 2.055(8) . ?
Cr1B F1B 2.067(6) . ?
Cr1B F8B 2.075(6) . ?
Cr1B O1B 2.073(11) . ?
Cr1B O32B 2.124(9) . ?
Cr1B O3B 2.131(9) . ?
Cr2B F1B 1.888(6) . ?
Cr2B O4B 1.922(9) . ?
Cr2B F2B 1.941(6) . ?
Cr2B O2B 1.952(8) . ?
Cr2B O7B 1.958(9) . ?
Cr2B O5B 1.993(9) . ?
Cr3B F3B 1.918(6) . ?
Cr3B F2B 1.918(6) . ?
Cr3B O11B 1.935(8) . ?
Cr3B O8B 1.951(8) . ?
Cr3B O6B 1.952(9) . ?
Cr3B O9B 1.973(8) . ?
Cr4B F4B 1.895(7) . ?
Cr4B F3B 1.915(6) . ?
Cr4B O15B 1.927(10) . ?
Cr4B O12B 1.952(10) . ?
Cr4B O13B 1.965(7) . ?
Cr4B O10B 1.972(9) . ?
Cr5B O14B 1.916(7) . ?
Cr5B F5B 1.918(6) . ?
Cr5B O19B 1.937(11) . ?
Cr5B F4B 1.941(7) . ?
Cr5B O16B 1.959(11) . ?
Cr5B O17B 1.961(11) . ?
Cr6B F6B 1.890(7) . ?
Cr6B O21B 1.897(11) . ?
Cr6B F5B 1.901(8) . ?
Cr6B O18B 1.950(9) . ?
Cr6B O23B 1.958(12) . ?
Cr6B O20B 1.996(12) . ?
Cr7B F7B 1.901(6) . ?
Cr7B O25B 1.936(8) . ?
Cr7B F6B 1.943(7) . ?
Cr7B O24B 1.959(10) . ?
Cr7B O27B 1.977(11) . ?
Cr7B O22B 1.976(10) . ?
Cr8B O29B 1.943(10) . ?
Cr8B F8B 1.951(7) . ?
Cr8B O26B 1.963(9) . ?
Cr8B O28B 1.967(11) . ?
Cr8B F7B 1.970(6) . ?
Cr8B O31B 1.983(9) . ?
O1B C1B 1.221(17) . ?
O2B C1B 1.222(15) . ?
O3B C6B 1.227(16) . ?
O4B C6B 1.281(16) . ?
O5B C11B 1.211(15) . ?
O6B C11B 1.293(15) . ?
O7B C16B 1.234(14) . ?
O8B C16B 1.302(13) . ?
O9B C21B 1.282(14) . ?
O10B C21B 1.212(16) . ?
O11B C26B 1.276(14) . ?
O12B C26B 1.302(15) . ?
O13B C31B 1.215(16) . ?
O14B C31B 1.276(16) . ?
O15B C36B 1.322(17) . ?
O16B C36B 1.221(17) . ?
O17B C41B 1.267(17) . ?
O18B C41B 1.235(18) . ?
O19B C46B 1.201(18) . ?
O20B C46B 1.258(17) . ?
O21B C51B 1.279(17) . ?
O22B C51B 1.189(17) . ?
O23B C56B 1.240(17) . ?
O24B C56B 1.302(16) . ?
O25B C61B 1.313(16) . ?
O26B C61B 1.233(17) . ?
O27B C66B 1.258(19) . ?
O28B C66B 1.323(18) . ?
O29B C71B 1.330(17) . ?
O30B C71B 1.157(16) . ?
O31B C76B 1.299(15) . ?
O32B C76B 1.212(15) . ?
C1B C2B 1.533(17) . ?
C2B C5B 1.474(14) . ?
C2B C3B 1.492(15) . ?
C2B C4B 1.527(15) . ?
C6B C7B 1.543(19) . ?
C7B C8B 1.487(14) . ?
C7B C9B 1.508(14) . ?
C7B C10B 1.520(15) . ?
C11B C12B 1.488(17) . ?
C12B C15B 1.498(14) . ?
C12B C13B 1.517(14) . ?
C12B C14B 1.523(14) . ?
C16B C17B 1.543(17) . ?
C17B C20B 1.507(13) . ?
C17B C18B 1.506(13) . ?
C17B C19B 1.508(13) . ?
C21B C22B 1.505(17) . ?
C22B C25B 1.492(14) . ?
C22B C23B 1.502(14) . ?
C22B C24B 1.503(14) . ?
C26B C27B 1.543(18) . ?
C27B C30B 1.484(14) . ?
C27B C28B 1.482(13) . ?
C27B C29B 1.526(14) . ?
C31B C32B 1.525(14) . ?
C32B C33B 1.492(14) . ?
C32B C35B 1.501(13) . ?
C32B C34B 1.507(13) . ?
C36B C37B 1.47(2) . ?
C37B C38B 1.481(15) . ?
C37B C40B 1.508(14) . ?
C37B C39B 1.504(14) . ?
C41B C42B 1.502(19) . ?
C42B C43B 1.487(15) . ?
C42B C45B 1.498(15) . ?
C42B C44B 1.505(15) . ?
C46B C47B 1.60(2) . ?
C47B C50B 1.488(15) . ?
C47B C48B 1.491(14) . ?
C47B C49B 1.504(15) . ?
C51B C52B 1.51(2) . ?
C52B C55B 1.502(15) . ?
C52B C53B 1.497(14) . ?
C52B C54B 1.503(15) . ?
C56B C57B 1.57(2) . ?
C57B C58B 1.471(14) . ?
C57B C60B 1.495(15) . ?
C57B C59B 1.492(15) . ?
C61B C62B 1.550(18) . ?
C62B C65B 1.494(14) . ?
C62B C64B 1.487(13) . ?
C62B C63B 1.500(14) . ?
C66B C67B 1.49(2) . ?
C67B C70B 1.493(15) . ?
C67B C68B 1.516(14) . ?
C67B C69B 1.516(15) . ?
C71B C72B 1.630(18) . ?
C72B C73B 1.477(14) . ?
C72B C75B 1.491(14) . ?
C72B C74B 1.501(14) . ?
C76B C77B 1.517(19) . ?
C77B C78B 1.363(19) . ?
C77B C82B 1.416(19) . ?
C78B C79B 1.38(2) . ?
C79B N80B 1.30(2) . ?
N80B C81B 1.27(2) . ?
N80B Ag1C 2.284(13) . ?
C81B C82B 1.39(2) . ?
C91B C92B 1.65(3) . ?
C92B C93B 1.32(3) . ?
C93B N94B 1.40(2) . ?
N94B C95B 1.38(2) . ?
C95B C96B 1.54(3) . ?
C96B C97B 1.35(3) . ?
Ag1C O2C 2.47(2) . ?
N1C O2C 1.15(3) . ?
N1C O3C 1.26(3) . ?
N1C O1C 1.40(4) . ?
C1D C2D 1.56(7) . ?
C2D C3D 1.42(9) . ?
C2D O1D 1.50(6) . ?

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
F8A Cr1A O30A 88.6(3) . . ?
F8A Cr1A O3A 90.2(4) . . ?
O30A Cr1A O3A 89.5(4) . . ?
F8A Cr1A O1A 174.5(4) . . ?
O30A Cr1A O1A 96.2(4) . . ?
O3A Cr1A O1A 92.3(4) . . ?
F8A Cr1A O32A 85.6(3) . . ?
O30A Cr1A O32A 96.0(4) . . ?
O3A Cr1A O32A 173.0(4) . . ?
O1A Cr1A O32A 91.4(4) . . ?
F8A Cr1A F1A 85.9(3) . . ?
O30A Cr1A F1A 173.9(4) . . ?
O3A Cr1A F1A 87.8(4) . . ?
O1A Cr1A F1A 89.4(3) . . ?
O32A Cr1A F1A 86.3(3) . . ?
F1A Cr2A F2A 87.0(3) . . ?
F1A Cr2A O4A 93.3(4) . . ?
F2A Cr2A O4A 88.8(4) . . ?
F1A Cr2A O5A 178.7(5) . . ?
F2A Cr2A O5A 92.4(3) . . ?
O4A Cr2A O5A 87.8(5) . . ?
F1A Cr2A O2A 93.9(3) . . ?
F2A Cr2A O2A 178.3(5) . . ?
O4A Cr2A O2A 89.7(6) . . ?
O5A Cr2A O2A 86.7(4) . . ?
F1A Cr2A O7A 90.2(4) . . ?
F2A Cr2A O7A 90.6(4) . . ?
O4A Cr2A O7A 176.4(4) . . ?
O5A Cr2A O7A 88.7(5) . . ?
O2A Cr2A O7A 90.9(6) . . ?
O8A Cr3A F3A 91.6(5) . . ?
O8A Cr3A F2A 93.9(6) . . ?
F3A Cr3A F2A 89.5(3) . . ?
O8A Cr3A O11A 173.9(7) . . ?
F3A Cr3A O11A 91.7(4) . . ?
F2A Cr3A O11A 91.3(5) . . ?
O8A Cr3A O6A 87.9(7) . . ?
F3A Cr3A O6A 178.1(6) . . ?
F2A Cr3A O6A 92.4(5) . . ?
O11A Cr3A O6A 88.7(7) . . ?
O8A Cr3A O9A 86.7(8) . . ?
F3A Cr3A O9A 91.0(6) . . ?
F2A Cr3A O9A 179.2(8) . . ?
O11A Cr3A O9A 88.1(8) . . ?
O6A Cr3A O9A 87.1(7) . . ?
O10A Cr4A O12A 91.5(7) . . ?
O10A Cr4A F4A 177.2(5) . . ?
O12A Cr4A F4A 89.9(5) . . ?
O10A Cr4A F3A 92.4(5) . . ?
O12A Cr4A F3A 91.8(4) . . ?
F4A Cr4A F3A 90.1(3) . . ?
O10A Cr4A O15A 87.2(6) . . ?
O12A Cr4A O15A 177.5(5) . . ?
F4A Cr4A O15A 91.4(4) . . ?
F3A Cr4A O15A 90.4(4) . . ?
O10A Cr4A O13A 85.8(6) . . ?
O12A Cr4A O13A 89.9(6) . . ?
F4A Cr4A O13A 91.8(4) . . ?
F3A Cr4A O13A 177.5(5) . . ?
O15A Cr4A O13A 87.9(5) . . ?
O19A Cr5A F5A 91.5(4) . . ?
O19A Cr5A F4A 92.2(5) . . ?
F5A Cr5A F4A 90.4(3) . . ?
O19A Cr5A O14A 92.7(6) . . ?
F5A Cr5A O14A 174.6(6) . . ?
F4A Cr5A O14A 92.8(4) . . ?
O19A Cr5A O16A 177.9(6) . . ?
F5A Cr5A O16A 87.9(5) . . ?
F4A Cr5A O16A 89.8(4) . . ?
O14A Cr5A O16A 87.7(7) . . ?
O19A Cr5A O17A 89.3(6) . . ?
F5A Cr5A O17A 89.4(4) . . ?
F4A Cr5A O17A 178.4(5) . . ?
O14A Cr5A O17A 87.3(5) . . ?
O16A Cr5A O17A 88.6(6) . . ?
F6A Cr6A O23A 92.8(3) . . ?
F6A Cr6A F5A 88.7(3) . . ?
O23A Cr6A F5A 91.2(4) . . ?
F6A Cr6A O18A 177.6(5) . . ?
O23A Cr6A O18A 88.7(5) . . ?
F5A Cr6A O18A 93.1(4) . . ?
F6A Cr6A O21A 91.1(4) . . ?
O23A Cr6A O21A 91.2(6) . . ?
F5A Cr6A O21A 177.6(5) . . ?
O18A Cr6A O21A 87.0(5) . . ?
F6A Cr6A O20A 90.0(4) . . ?
O23A Cr6A O20A 176.4(5) . . ?
F5A Cr6A O20A 91.3(4) . . ?
O18A Cr6A O20A 88.5(5) . . ?
O21A Cr6A O20A 86.3(6) . . ?
F7A Cr7A O25A 93.4(3) . . ?
F7A Cr7A O22A 178.8(4) . . ?
O25A Cr7A O22A 87.7(4) . . ?
F7A Cr7A F6A 87.0(3) . . ?
O25A Cr7A F6A 178.0(4) . . ?
O22A Cr7A F6A 91.9(3) . . ?
F7A Cr7A O24A 89.5(4) . . ?
O25A Cr7A O24A 88.0(4) . . ?
O22A Cr7A O24A 91.1(4) . . ?
F6A Cr7A O24A 90.0(3) . . ?
F7A Cr7A O27A 92.6(4) . . ?
O25A Cr7A O27A 91.9(4) . . ?
O22A Cr7A O27A 86.8(4) . . ?
F6A Cr7A O27A 90.0(3) . . ?
O24A Cr7A O27A 177.9(4) . . ?
O29A Cr8A F8A 92.9(4) . . ?
O29A Cr8A F7A 178.1(4) . . ?
F8A Cr8A F7A 85.4(3) . . ?
O29A Cr8A O31A 96.6(4) . . ?
F8A Cr8A O31A 90.6(3) . . ?
F7A Cr8A O31A 84.3(3) . . ?
O29A Cr8A O28A 91.3(4) . . ?
F8A Cr8A O28A 91.5(4) . . ?
F7A Cr8A O28A 87.9(3) . . ?
O31A Cr8A O28A 171.7(4) . . ?
O29A Cr8A O26A 89.7(4) . . ?
F8A Cr8A O26A 176.5(4) . . ?
F7A Cr8A O26A 92.0(3) . . ?
O31A Cr8A O26A 86.8(4) . . ?
O28A Cr8A O26A 90.6(4) . . ?
Cr2A F1A Cr1A 121.2(3) . . ?
Cr3A F2A Cr2A 123.4(4) . . ?
Cr3A F3A Cr4A 124.3(4) . . ?
Cr4A F4A Cr5A 123.1(4) . . ?
Cr6A F5A Cr5A 123.2(3) . . ?
Cr6A F6A Cr7A 123.1(4) . . ?
Cr7A F7A Cr8A 121.1(4) . . ?
Cr8A F8A Cr1A 121.6(3) . . ?
C1A O1A Cr1A 130.0(8) . . ?
C1A O2A Cr2A 137.2(9) . . ?
C6A O3A Cr1A 136.3(10) . . ?
C6A O4A Cr2A 132.8(10) . . ?
C11A O5A Cr2A 132.4(10) . . ?
C11A O6A Cr3A 133.9(12) . . ?
C16A O7A Cr2A 134.7(14) . . ?
C16A O8A Cr3A 140.0(18) . . ?
C21A O9A Cr3A 135.1(18) . . ?
C21A O10A Cr4A 137.3(13) . . ?
C26A O11A Cr3A 138.0(13) . . ?
C26A O12A Cr4A 134.5(13) . . ?
C31A O13A Cr4A 134.2(10) . . ?
C31A O14A Cr5A 138.0(12) . . ?
C36A O15A Cr4A 132.7(10) . . ?
C36A O16A Cr5A 130.5(12) . . ?
C41A O17A Cr5A 138.4(12) . . ?
C41A O18A Cr6A 137.4(11) . . ?
C46A O19A Cr5A 138.9(11) . . ?
C46A O20A Cr6A 131.3(10) . . ?
C51A O21A Cr6A 132.5(11) . . ?
C51A O22A Cr7A 138.4(9) . . ?
C56A O23A Cr6A 138.0(10) . . ?
C56A O24A Cr7A 131.9(9) . . ?
C61A O25A Cr7A 134.6(9) . . ?
C61A O26A Cr8A 133.1(8) . . ?
C66A O27A Cr7A 135.9(9) . . ?
C66A O28A Cr8A 129.4(9) . . ?
C71A O29A Cr8A 133.4(10) . . ?
C71A O30A Cr1A 139.3(9) . . ?
C76A O31A Cr8A 132.3(7) . . ?
C76A O32A Cr1A 132.2(9) . . ?
O1A C1A O2A 128.2(13) . . ?
O1A C1A C2A 118.5(10) . . ?
O2A C1A C2A 111.8(11) . . ?
C5A C2A C3A 111.1(11) . . ?
C5A C2A C4A 108.8(11) . . ?
C3A C2A C4A 107.2(11) . . ?
C5A C2A C1A 110.5(11) . . ?
C3A C2A C1A 109.3(11) . . ?
C4A C2A C1A 109.7(11) . . ?
O4A C6A O3A 125.9(15) . . ?
O4A C6A C7A 114.8(13) . . ?
O3A C6A C7A 119.1(14) . . ?
C10A C7A C8A 112.7(16) . . ?
C10A C7A C6A 110.3(13) . . ?
C8A C7A C6A 108.3(14) . . ?
C10A C7A C9A 109.2(16) . . ?
C8A C7A C9A 102.5(12) . . ?
C6A C7A C9A 113.8(14) . . ?
O6A C11A O5A 129.1(16) . . ?
O6A C11A C12A 117.5(14) . . ?
O5A C11A C12A 113.4(13) . . ?
C15A C12A C11A 114.2(11) . . ?
C15A C12A C13A 108.0(13) . . ?
C11A C12A C13A 106.7(14) . . ?
C15A C12A C14A 109.5(12) . . ?
C11A C12A C14A 107.9(13) . . ?
C13A C12A C14A 110.5(11) . . ?
O8A C16A O7A 121(2) . . ?
O8A C16A C17A 132(2) . . ?
O7A C16A C17A 107(2) . . ?
C20A C17A C18A 112.9(15) . . ?
C20A C17A C19A 109.3(14) . . ?
C18A C17A C19A 107.8(16) . . ?
C20A C17A C16A 113.2(17) . . ?
C18A C17A C16A 101.7(17) . . ?
C19A C17A C16A 111.8(18) . . ?
O9A C21A O10A 123(2) . . ?
O9A C21A C22A 116(2) . . ?
O10A C21A C22A 120.2(16) . . ?
C21A C22A C25A 112.1(15) . . ?
C21A C22A C23A 112.9(17) . . ?
C25A C22A C23A 108.1(14) . . ?
C21A C22A C24A 107.2(16) . . ?
C25A C22A C24A 108.0(15) . . ?
C23A C22A C24A 108.3(14) . . ?
O11A C26A O12A 121.8(18) . . ?
O11A C26A C27A 120.4(16) . . ?
O12A C26A C27A 117.6(17) . . ?
C30A C27A C28A 111.7(15) . . ?
C30A C27A C29A 114.3(14) . . ?
C28A C27A C29A 109.2(13) . . ?
C30A C27A C26A 109.2(14) . . ?
C28A C27A C26A 111.5(14) . . ?
C29A C27A C26A 100.4(15) . . ?
O14A C31A O13A 119.6(12) . . ?
O14A C31A C32A 125.2(16) . . ?
O13A C31A C32A 112.5(13) . . ?
C33A C32A C35A 111.3(13) . . ?
C33A C32A C31A 110.6(11) . . ?
C35A C32A C31A 114.7(13) . . ?
C33A C32A C34A 110.2(13) . . ?
C35A C32A C34A 103.4(15) . . ?
C31A C32A C34A 106.2(11) . . ?
O16A C36A O15A 129.3(15) . . ?
O16A C36A C37A 118.9(14) . . ?
O15A C36A C37A 111.5(13) . . ?
C38A C37A C40A 108.2(13) . . ?
C38A C37A C39A 109.1(13) . . ?
C40A C37A C39A 108.7(14) . . ?
C38A C37A C36A 113.0(13) . . ?
C40A C37A C36A 114.7(12) . . ?
C39A C37A C36A 102.9(12) . . ?
O17A C41A O18A 121.3(15) . . ?
O17A C41A C42A 121.6(14) . . ?
O18A C41A C42A 117.0(14) . . ?
C45A C42A C41A 108.5(13) . . ?
C45A C42A C43A 111.1(15) . . ?
C41A C42A C43A 113.5(12) . . ?
C45A C42A C44A 109.5(13) . . ?
C41A C42A C44A 110.0(13) . . ?
C43A C42A C44A 104.2(15) . . ?
O19A C46A O20A 123.4(15) . . ?
O19A C46A C47A 112.9(13) . . ?
O20A C46A C47A 123.0(14) . . ?
C50A C47A C48A 110.7(15) . . ?
C50A C47A C49A 113.9(14) . . ?
C48A C47A C49A 108.4(13) . . ?
C50A C47A C46A 107.0(12) . . ?
C48A C47A C46A 111.7(14) . . ?
C49A C47A C46A 105.0(12) . . ?
O21A C51A O22A 120.5(13) . . ?
O21A C51A C52A 115.9(12) . . ?
O22A C51A C52A 121.0(12) . . ?
C54A C52A C51A 111.1(11) . . ?
C54A C52A C55A 115.9(13) . . ?
C51A C52A C55A 101.6(12) . . ?
C54A C52A C53A 102.1(12) . . ?
C51A C52A C53A 119.8(14) . . ?
C55A C52A C53A 107.0(13) . . ?
O23A C56A O24A 122.8(13) . . ?
O23A C56A C57A 120.7(12) . . ?
O24A C56A C57A 116.4(12) . . ?
C60A C57A C59A 110.7(11) . . ?
C60A C57A C58A 111.2(13) . . ?
C59A C57A C58A 110.0(13) . . ?
C60A C57A C56A 110.0(13) . . ?
C59A C57A C56A 108.0(11) . . ?
C58A C57A C56A 106.7(11) . . ?
O25A C61A O26A 123.2(12) . . ?
O25A C61A C62A 122.3(12) . . ?
O26A C61A C62A 114.2(10) . . ?
C65A C62A C61A 104.4(10) . . ?
C65A C62A C63A 109.1(10) . . ?
C61A C62A C63A 111.4(9) . . ?
C65A C62A C64A 114.3(11) . . ?
C61A C62A C64A 110.0(11) . . ?
C63A C62A C64A 107.6(11) . . ?
O28A C66A O27A 125.8(13) . . ?
O28A C66A C67A 116.3(11) . . ?
O27A C66A C67A 117.8(11) . . ?
C68A C67A C70A 111.9(12) . . ?
C68A C67A C66A 113.1(11) . . ?
C70A C67A C66A 108.7(11) . . ?
C68A C67A C69A 107.3(11) . . ?
C70A C67A C69A 105.4(12) . . ?
C66A C67A C69A 110.1(12) . . ?
O30A C71A O29A 119.1(13) . . ?
O30A C71A C72A 130.0(14) . . ?
O29A C71A C72A 110.9(13) . . ?
C71A C72A C75A 103.3(12) . . ?
C71A C72A C73A 109.4(12) . . ?
C75A C72A C73A 112.2(14) . . ?
C71A C72A C74A 113.8(12) . . ?
C75A C72A C74A 109.6(11) . . ?
C73A C72A C74A 108.5(14) . . ?
O32A C76A O31A 124.1(12) . . ?
O32A C76A C77A 119.6(13) . . ?
O31A C76A C77A 116.3(12) . . ?
C78A C77A C82A 116.5(15) . . ?
C78A C77A C76A 121.1(14) . . ?
C82A C77A C76A 122.3(14) . . ?
C77A C78A C79A 119.6(18) . . ?
N80A C79A C78A 120.6(16) . . ?
C79A N80A C81A 120.4(16) . . ?
C79A N80A Ag1C 118.7(12) . . ?
C81A N80A Ag1C 120.9(14) . . ?
N80A C81A C82A 122.4(19) . . ?
C81A C82A C77A 120.4(17) . . ?
C91A C92A C93A 125.4(17) . . ?
N94A C93A C92A 125.3(13) . . ?
C95A N94A C93A 122.7(13) . . ?
N94A C95A C96A 118.7(14) . . ?
C97A C96A C95A 118.1(17) . . ?
O30B Cr1B F1B 176.4(3) . . ?
O30B Cr1B F8B 91.5(3) . . ?
F1B Cr1B F8B 85.0(2) . . ?
O30B Cr1B O1B 95.5(3) . . ?
F1B Cr1B O1B 88.1(3) . . ?
F8B Cr1B O1B 171.5(3) . . ?
O30B Cr1B O32B 95.4(3) . . ?
F1B Cr1B O32B 85.0(3) . . ?
F8B Cr1B O32B 85.6(3) . . ?
O1B Cr1B O32B 89.0(4) . . ?
O30B Cr1B O3B 92.7(4) . . ?
F1B Cr1B O3B 86.8(3) . . ?
F8B Cr1B O3B 90.7(3) . . ?
O1B Cr1B O3B 93.8(4) . . ?
O32B Cr1B O3B 171.2(3) . . ?
F1B Cr2B O4B 93.8(3) . . ?
F1B Cr2B F2B 86.2(3) . . ?
O4B Cr2B F2B 90.0(3) . . ?
F1B Cr2B O2B 95.4(3) . . ?
O4B Cr2B O2B 91.9(4) . . ?
F2B Cr2B O2B 177.4(4) . . ?
F1B Cr2B O7B 88.2(3) . . ?
O4B Cr2B O7B 178.0(4) . . ?
F2B Cr2B O7B 90.5(3) . . ?
O2B Cr2B O7B 87.6(4) . . ?
F1B Cr2B O5B 176.2(3) . . ?
O4B Cr2B O5B 88.5(4) . . ?
F2B Cr2B O5B 90.8(3) . . ?
O2B Cr2B O5B 87.5(4) . . ?
O7B Cr2B O5B 89.5(4) . . ?
F3B Cr3B F2B 88.6(3) . . ?
F3B Cr3B O11B 91.0(3) . . ?
F2B Cr3B O11B 89.6(3) . . ?
F3B Cr3B O8B 88.2(3) . . ?
F2B Cr3B O8B 91.8(3) . . ?
O11B Cr3B O8B 178.4(3) . . ?
F3B Cr3B O6B 178.0(3) . . ?
F2B Cr3B O6B 93.4(3) . . ?
O11B Cr3B O6B 88.9(4) . . ?
O8B Cr3B O6B 91.8(4) . . ?
F3B Cr3B O9B 91.1(3) . . ?
F2B Cr3B O9B 179.7(4) . . ?
O11B Cr3B O9B 90.5(4) . . ?
O8B Cr3B O9B 88.2(3) . . ?
O6B Cr3B O9B 86.9(4) . . ?
F4B Cr4B F3B 89.7(3) . . ?
F4B Cr4B O15B 91.4(4) . . ?
F3B Cr4B O15B 90.0(3) . . ?
F4B Cr4B O12B 88.9(4) . . ?
F3B Cr4B O12B 89.7(3) . . ?
O15B Cr4B O12B 179.6(4) . . ?
F4B Cr4B O13B 90.9(3) . . ?
F3B Cr4B O13B 178.4(4) . . ?
O15B Cr4B O13B 91.5(4) . . ?
O12B Cr4B O13B 88.8(4) . . ?
F4B Cr4B O10B 177.7(3) . . ?
F3B Cr4B O10B 92.5(3) . . ?
O15B Cr4B O10B 87.8(4) . . ?
O12B Cr4B O10B 91.9(4) . . ?
O13B Cr4B O10B 86.9(3) . . ?
O14B Cr5B F5B 177.5(4) . . ?
O14B Cr5B O19B 88.4(4) . . ?
F5B Cr5B O19B 90.4(3) . . ?
O14B Cr5B F4B 92.4(3) . . ?
F5B Cr5B F4B 89.8(3) . . ?
O19B Cr5B F4B 90.3(4) . . ?
O14B Cr5B O16B 92.6(4) . . ?
F5B Cr5B O16B 88.6(4) . . ?
O19B Cr5B O16B 178.6(4) . . ?
F4B Cr5B O16B 88.8(4) . . ?
O14B Cr5B O17B 87.8(4) . . ?
F5B Cr5B O17B 90.1(4) . . ?
O19B Cr5B O17B 90.7(5) . . ?
F4B Cr5B O17B 179.0(4) . . ?
O16B Cr5B O17B 90.2(5) . . ?
F6B Cr6B O21B 90.8(4) . . ?
F6B Cr6B F5B 89.1(3) . . ?
O21B Cr6B F5B 178.0(5) . . ?
F6B Cr6B O18B 177.8(5) . . ?
O21B Cr6B O18B 87.7(4) . . ?
F5B Cr6B O18B 92.5(3) . . ?
F6B Cr6B O23B 92.3(4) . . ?
O21B Cr6B O23B 89.6(6) . . ?
F5B Cr6B O23B 88.4(4) . . ?
O18B Cr6B O23B 89.2(5) . . ?
F6B Cr6B O20B 89.0(4) . . ?
O21B Cr6B O20B 92.1(5) . . ?
F5B Cr6B O20B 89.9(4) . . ?
O18B Cr6B O20B 89.5(5) . . ?
O23B Cr6B O20B 177.8(5) . . ?
F7B Cr7B O25B 92.7(3) . . ?
F7B Cr7B F6B 87.3(3) . . ?
O25B Cr7B F6B 178.4(4) . . ?
F7B Cr7B O24B 90.1(3) . . ?
O25B Cr7B O24B 87.7(4) . . ?
F6B Cr7B O24B 90.6(4) . . ?
F7B Cr7B O27B 93.1(3) . . ?
O25B Cr7B O27B 93.5(4) . . ?
F6B Cr7B O27B 88.2(4) . . ?
O24B Cr7B O27B 176.6(4) . . ?
F7B Cr7B O22B 178.0(4) . . ?
O25B Cr7B O22B 89.0(4) . . ?
F6B Cr7B O22B 91.0(4) . . ?
O24B Cr7B O22B 88.8(5) . . ?
O27B Cr7B O22B 88.0(5) . . ?
O29B Cr8B F8B 93.6(3) . . ?
O29B Cr8B O26B 88.3(4) . . ?
F8B Cr8B O26B 177.6(4) . . ?
O29B Cr8B O28B 91.3(4) . . ?
F8B Cr8B O28B 90.4(3) . . ?
O26B Cr8B O28B 91.0(4) . . ?
O29B Cr8B F7B 179.7(4) . . ?
F8B Cr8B F7B 86.2(3) . . ?
O26B Cr8B F7B 92.0(3) . . ?
O28B Cr8B F7B 88.8(4) . . ?
O29B Cr8B O31B 94.9(4) . . ?
F8B Cr8B O31B 91.9(3) . . ?
O26B Cr8B O31B 86.4(4) . . ?
O28B Cr8B O31B 173.2(4) . . ?
F7B Cr8B O31B 85.0(3) . . ?
Cr2B F1B Cr1B 121.5(3) . . ?
Cr3B F2B Cr2B 123.5(3) . . ?
Cr3B F3B Cr4B 123.6(3) . . ?
Cr4B F4B Cr5B 123.6(4) . . ?
Cr6B F5B Cr5B 124.8(3) . . ?
Cr6B F6B Cr7B 123.5(4) . . ?
Cr7B F7B Cr8B 121.9(3) . . ?
Cr8B F8B Cr1B 119.9(3) . . ?
C1B O1B Cr1B 126.6(9) . . ?
C1B O2B Cr2B 135.4(9) . . ?
C6B O3B Cr1B 136.2(9) . . ?
C6B O4B Cr2B 129.1(8) . . ?
C11B O5B Cr2B 131.3(9) . . ?
C11B O6B Cr3B 134.0(8) . . ?
C16B O7B Cr2B 138.1(7) . . ?
C16B O8B Cr3B 127.7(8) . . ?
C21B O9B Cr3B 126.6(9) . . ?
C21B O10B Cr4B 136.0(7) . . ?
C26B O11B Cr3B 136.2(8) . . ?
C26B O12B Cr4B 126.2(8) . . ?
C31B O13B Cr4B 128.8(8) . . ?
C31B O14B Cr5B 135.3(8) . . ?
C36B O15B Cr4B 136.5(9) . . ?
C36B O16B Cr5B 130.0(10) . . ?
C41B O17B Cr5B 130.9(11) . . ?
C41B O18B Cr6B 136.3(9) . . ?
C46B O19B Cr5B 136.5(9) . . ?
C46B O20B Cr6B 126.3(12) . . ?
C51B O21B Cr6B 129.6(11) . . ?
C51B O22B Cr7B 135.9(11) . . ?
C56B O23B Cr6B 135.7(10) . . ?
C56B O24B Cr7B 126.7(9) . . ?
C61B O25B Cr7B 127.2(9) . . ?
C61B O26B Cr8B 137.5(9) . . ?
C66B O27B Cr7B 134.6(9) . . ?
C66B O28B Cr8B 126.8(10) . . ?
C71B O29B Cr8B 128.5(8) . . ?
C71B O30B Cr1B 132.7(9) . . ?
C76B O31B Cr8B 132.4(7) . . ?
C76B O32B Cr1B 129.1(9) . . ?
O2B C1B O1B 128.2(12) . . ?
O2B C1B C2B 118.4(12) . . ?
O1B C1B C2B 112.9(11) . . ?
C5B C2B C3B 115.2(14) . . ?
C5B C2B C4B 111.4(14) . . ?
C3B C2B C4B 104.6(12) . . ?
C5B C2B C1B 110.2(10) . . ?
C3B C2B C1B 111.9(13) . . ?
C4B C2B C1B 102.7(13) . . ?
O3B C6B O4B 126.9(12) . . ?
O3B C6B C7B 120.7(11) . . ?
O4B C6B C7B 111.5(11) . . ?
C8B C7B C9B 112.3(13) . . ?
C8B C7B C10B 103.7(14) . . ?
C9B C7B C10B 104.6(15) . . ?
C8B C7B C6B 112.4(11) . . ?
C9B C7B C6B 106.0(12) . . ?
C10B C7B C6B 117.6(13) . . ?
O5B C11B O6B 126.3(12) . . ?
O5B C11B C12B 119.5(11) . . ?
O6B C11B C12B 114.2(10) . . ?
C11B C12B C15B 120.1(11) . . ?
C11B C12B C13B 102.4(11) . . ?
C15B C12B C13B 104.6(13) . . ?
C11B C12B C14B 111.3(11) . . ?
C15B C12B C14B 112.3(12) . . ?
C13B C12B C14B 104.0(14) . . ?
O7B C16B O8B 125.2(11) . . ?
O7B C16B C17B 117.0(9) . . ?
O8B C16B C17B 117.8(10) . . ?
C20B C17B C18B 109.5(11) . . ?
C20B C17B C19B 110.8(12) . . ?
C18B C17B C19B 108.6(11) . . ?
C20B C17B C16B 111.5(9) . . ?
C18B C17B C16B 108.9(10) . . ?
C19B C17B C16B 107.5(11) . . ?
O10B C21B O9B 125.9(11) . . ?
O10B C21B C22B 119.2(11) . . ?
O9B C21B C22B 114.9(11) . . ?
C25B C22B C21B 110.5(11) . . ?
C25B C22B C23B 112.7(14) . . ?
C21B C22B C23B 105.5(12) . . ?
C25B C22B C24B 111.5(13) . . ?
C21B C22B C24B 109.6(11) . . ?
C23B C22B C24B 106.8(11) . . ?
O11B C26B O12B 124.4(12) . . ?
O11B C26B C27B 117.8(11) . . ?
O12B C26B C27B 117.5(10) . . ?
C30B C27B C28B 113.8(11) . . ?
C30B C27B C29B 109.1(12) . . ?
C28B C27B C29B 105.7(12) . . ?
C30B C27B C26B 113.6(11) . . ?
C28B C27B C26B 105.4(11) . . ?
C29B C27B C26B 108.9(10) . . ?
O13B C31B O14B 126.6(9) . . ?
O13B C31B C32B 118.6(11) . . ?
O14B C31B C32B 114.8(11) . . ?
C33B C32B C35B 112.2(10) . . ?
C33B C32B C34B 108.3(12) . . ?
C35B C32B C34B 109.7(11) . . ?
C33B C32B C31B 108.0(10) . . ?
C35B C32B C31B 111.9(10) . . ?
C34B C32B C31B 106.5(10) . . ?
O16B C36B O15B 122.9(14) . . ?
O16B C36B C37B 123.7(13) . . ?
O15B C36B C37B 113.2(12) . . ?
C36B C37B C38B 108.0(12) . . ?
C36B C37B C40B 111.2(13) . . ?
C38B C37B C40B 110.9(13) . . ?
C36B C37B C39B 102.5(13) . . ?
C38B C37B C39B 111.9(15) . . ?
C40B C37B C39B 112.1(14) . . ?
O18B C41B O17B 123.6(14) . . ?
O18B C41B C42B 120.1(13) . . ?
O17B C41B C42B 115.9(13) . . ?
C43B C42B C45B 110.1(13) . . ?
C43B C42B C41B 110.1(11) . . ?
C45B C42B C41B 104.4(12) . . ?
C43B C42B C44B 109.7(13) . . ?
C45B C42B C44B 109.1(12) . . ?
C41B C42B C44B 113.3(13) . . ?
O19B C46B O20B 128.7(16) . . ?
O19B C46B C47B 116.9(12) . . ?
O20B C46B C47B 114.3(14) . . ?
C50B C47B C48B 112.3(12) . . ?
C50B C47B C49B 113.0(13) . . ?
C48B C47B C49B 107.5(11) . . ?
C50B C47B C46B 111.1(11) . . ?
C48B C47B C46B 103.2(13) . . ?
C49B C47B C46B 109.3(12) . . ?
O22B C51B O21B 124.6(15) . . ?
O22B C51B C52B 116.8(13) . . ?
O21B C51B C52B 118.3(12) . . ?
C55B C52B C53B 110.9(13) . . ?
C55B C52B C54B 110.7(15) . . ?
C53B C52B C54B 111.5(17) . . ?
C55B C52B C51B 106.0(13) . . ?
C53B C52B C51B 112.3(12) . . ?
C54B C52B C51B 105.2(18) . . ?
O23B C56B O24B 125.8(14) . . ?
O23B C56B C57B 115.7(12) . . ?
O24B C56B C57B 118.5(12) . . ?
C58B C57B C60B 115.0(17) . . ?
C58B C57B C59B 109.2(16) . . ?
C60B C57B C59B 110.0(14) . . ?
C58B C57B C56B 106.4(13) . . ?
C60B C57B C56B 108.1(16) . . ?
C59B C57B C56B 107.8(13) . . ?
O26B C61B O25B 123.1(12) . . ?
O26B C61B C62B 123.0(12) . . ?
O25B C61B C62B 113.2(12) . . ?
C65B C62B C64B 114.9(15) . . ?
C65B C62B C63B 108.3(12) . . ?
C64B C62B C63B 110.0(13) . . ?
C65B C62B C61B 112.4(11) . . ?
C64B C62B C61B 105.1(11) . . ?
C63B C62B C61B 105.8(11) . . ?
O27B C66B O28B 125.1(14) . . ?
O27B C66B C67B 116.6(13) . . ?
O28B C66B C67B 118.2(14) . . ?
C70B C67B C66B 115.0(13) . . ?
C70B C67B C68B 107.0(14) . . ?
C66B C67B C68B 109.2(13) . . ?
C70B C67B C69B 113.3(14) . . ?
C66B C67B C69B 104.5(12) . . ?
C68B C67B C69B 107.6(12) . . ?
O30B C71B O29B 128.4(13) . . ?
O30B C71B C72B 123.5(12) . . ?
O29B C71B C72B 107.7(11) . . ?
C73B C72B C75B 114.5(12) . . ?
C73B C72B C74B 108.8(12) . . ?
C75B C72B C74B 113.0(11) . . ?
C73B C72B C71B 101.8(10) . . ?
C75B C72B C71B 113.4(11) . . ?
C74B C72B C71B 104.4(10) . . ?
O32B C76B O31B 126.1(13) . . ?
O32B C76B C77B 120.3(12) . . ?
O31B C76B C77B 113.5(11) . . ?
C78B C77B C82B 122.6(13) . . ?
C78B C77B C76B 117.4(12) . . ?
C82B C77B C76B 119.9(12) . . ?
C77B C78B C79B 115.6(15) . . ?
N80B C79B C78B 122.4(17) . . ?
C81B N80B C79B 121.7(16) . . ?
C81B N80B Ag1C 118.3(12) . . ?
C79B N80B Ag1C 120.0(12) . . ?
N80B C81B C82B 123.8(16) . . ?
C81B C82B C77B 113.6(14) . . ?
C93B C92B C91B 112(2) . . ?
C92B C93B N94B 114.0(15) . . ?
C95B N94B C93B 123.7(14) . . ?
N94B C95B C96B 129.1(14) . . ?
C97B C96B C95B 128.4(18) . . ?
N80A Ag1C N80B 145.0(6) . . ?
N80A Ag1C O2C 92.8(7) . . ?
N80B Ag1C O2C 119.6(7) . . ?
O2C N1C O3C 134(4) . . ?
O2C N1C O1C 106(3) . . ?
O3C N1C O1C 118(3) . . ?
N1C O2C Ag1C 112(2) . . ?
C3D C2D O1D 108(4) . . ?
C3D C2D C1D 147(5) . . ?
O1D C2D C1D 105(5) . . ?

# END of CIF
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1424326'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-22T12:20:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC2H2C5H4N)]]2[Cu(NO3)2]'
_chemical_formula_sum            'C196 H352 Cr14 Cu F16 N6 Ni2 O78'
_chemical_formula_weight         5253.75

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4760(3)
_cell_length_b                   25.5232(5)
_cell_length_c                   33.6920(5)
_cell_angle_alpha                96.7720(10)
_cell_angle_beta                 90.4410(10)
_cell_angle_gamma                105.705(2)
_cell_volume                     13532.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37681
_cell_measurement_theta_min      2.754
_cell_measurement_theta_max      74.179

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             5512
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.16921
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_ub_11      -0.0895942
_diffrn_orient_matrix_ub_12      -0.034677
_diffrn_orient_matrix_ub_13      0.0073351
_diffrn_orient_matrix_ub_21      0.0271675
_diffrn_orient_matrix_ub_22      -0.0528278
_diffrn_orient_matrix_ub_23      -0.0114131
_diffrn_orient_matrix_ub_31      0.0261773
_diffrn_orient_matrix_ub_32      0.0003289
_diffrn_orient_matrix_ub_33      0.0440435
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       'phi and omega scans;1 degree slicing'
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.1414
_diffrn_reflns_number            156174
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         65.084
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_number_total             44721
_reflns_number_gt                33266
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX SERVER'
_computing_cell_refinement       'Bruker APEX SERVER'
_computing_data_reduction        'Bruker APEX SERVER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. F000 differs from true as H-atoms of solvent water 
have not been modelled.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1184P)²+55.0946P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         44721
_refine_ls_number_parameters     2979
_refine_ls_number_restraints     7630
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.252
_refine_ls_wR_factor_gt          0.2327
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.12
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.954
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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 0.018 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 1.2032(5) 1.2439(3) -0.0534(2) 0.0372(15) Uani 1 d . .
C2A C 1.2635(6) 1.2317(4) -0.0847(2) 0.063(2) Uani 1 d . .
C3A C 1.2530(9) 1.2619(8) -0.1189(4) 0.165(8) Uani 1 d . .
H3A1 H 1.27 1.3006 -0.1103 0.248 Uiso 1 calc . .
H3A2 H 1.1948 1.251 -0.1281 0.248 Uiso 1 calc . .
H3A3 H 1.2873 1.2534 -0.1403 0.248 Uiso 1 calc . .
C4A C 1.2408(13) 1.1729(5) -0.0986(6) 0.314(16) Uani 1 d . .
H4A1 H 1.1834 1.1612 -0.1089 0.471 Uiso 1 calc . .
H4A2 H 1.2466 1.1532 -0.0767 0.471 Uiso 1 calc . .
H4A3 H 1.2774 1.1658 -0.1193 0.471 Uiso 1 calc . .
C5A C 1.3518(7) 1.2520(10) -0.0694(4) 0.248(12) Uani 1 d . .
H5A1 H 1.364 1.2903 -0.0595 0.372 Uiso 1 calc . .
H5A2 H 1.3887 1.2471 -0.0907 0.372 Uiso 1 calc . .
H5A3 H 1.3605 1.2319 -0.0482 0.372 Uiso 1 calc . .
C6A C 1.1283(4) 1.3639(3) -0.0365(2) 0.0326(14) Uani 1 d . .
C7A C 1.1418(6) 1.4160(3) -0.0563(3) 0.060(2) Uani 1 d . .
C8A C 1.1939(13) 1.4637(4) -0.0314(5) 0.203(11) Uani 1 d . .
H8A1 H 1.2441 1.4558 -0.0223 0.304 Uiso 1 calc . .
H8A2 H 1.1631 1.4728 -0.0088 0.304 Uiso 1 calc . .
H8A3 H 1.2091 1.4942 -0.0467 0.304 Uiso 1 calc . .
C9A C 1.1837(17) 1.4054(7) -0.0949(5) 0.267(13) Uani 1 d . .
H9A1 H 1.1483 1.3737 -0.1109 0.401 Uiso 1 calc . .
H9A2 H 1.2371 1.399 -0.0891 0.401 Uiso 1 calc . .
H9A3 H 1.1923 1.4367 -0.1093 0.401 Uiso 1 calc . .
C10A C 1.0586(9) 1.4234(7) -0.0678(8) 0.245(12) Uani 1 d . .
H10A H 1.0249 1.3901 -0.0827 0.368 Uiso 1 calc . .
H10B H 1.067 1.4528 -0.084 0.368 Uiso 1 calc . .
H10C H 1.0303 1.432 -0.0442 0.368 Uiso 1 calc . .
C11A C 0.9166(5) 1.2426(3) -0.1148(2) 0.0411(16) Uani 1 d . .
C12A C 0.9183(4) 1.2467(3) -0.1599(2) 0.0448(17) Uani 1 d . .
C13A C 0.8957(7) 1.2990(4) -0.1666(3) 0.069(3) Uani 1 d . .
H13A H 0.8962 1.3026 -0.1947 0.104 Uiso 1 calc . .
H13B H 0.9362 1.33 -0.1524 0.104 Uiso 1 calc . .
H13C H 0.8405 1.2975 -0.1571 0.104 Uiso 1 calc . .
C14A C 0.8523(5) 1.1970(4) -0.1795(3) 0.061(2) Uani 1 d . .
H14A H 0.8507 1.1977 -0.2079 0.092 Uiso 1 calc . .
H14B H 0.7981 1.1972 -0.1693 0.092 Uiso 1 calc . .
H14C H 0.8659 1.1643 -0.1737 0.092 Uiso 1 calc . .
C15A C 1.0048(5) 1.2472(4) -0.1753(2) 0.065(2) Uani 1 d . .
H15A H 1.0049 1.2498 -0.2034 0.098 Uiso 1 calc . .
H15B H 1.0178 1.2139 -0.1705 0.098 Uiso 1 calc . .
H15C H 1.0463 1.2781 -0.1615 0.098 Uiso 1 calc . .
C16A C 0.9009(4) 1.1404(3) -0.04874(19) 0.0336(14) Uani 1 d . .
C17A C 0.8866(5) 1.0786(3) -0.0560(2) 0.0449(17) Uani 1 d . .
C18A C 0.9038(6) 1.0596(3) -0.0168(2) 0.058(2) Uani 1 d . .
H18A H 0.8952 1.0206 -0.0205 0.088 Uiso 1 calc . .
H18B H 0.866 1.0688 0.0027 0.088 Uiso 1 calc . .
H18C H 0.961 1.0774 -0.0076 0.088 Uiso 1 calc . .
C19A C 0.9495(6) 1.0665(4) -0.0862(3) 0.069(3) Uani 1 d . .
H19A H 0.9416 1.0276 -0.0912 0.103 Uiso 1 calc . .
H19B H 1.0059 1.084 -0.0756 0.103 Uiso 1 calc . .
H19C H 0.9407 1.0803 -0.1107 0.103 Uiso 1 calc . .
C20A C 0.7978(5) 1.0502(3) -0.0724(3) 0.061(2) Uani 1 d . .
H20A H 0.7903 1.0113 -0.0768 0.091 Uiso 1 calc . .
H20B H 0.7887 1.0631 -0.0972 0.091 Uiso 1 calc . .
H20C H 0.7581 1.0583 -0.0535 0.091 Uiso 1 calc . .
C21A C 0.6301(4) 1.1724(3) -0.0554(2) 0.0361(15) Uani 1 d . .
C22A C 0.5606(4) 1.1396(3) -0.0861(2) 0.0458(17) Uani 1 d . .
C23A C 0.5905(6) 1.0940(4) -0.1083(3) 0.081(3) Uani 1 d . .
H23A H 0.642 1.1093 -0.121 0.122 Uiso 1 calc . .
H23B H 0.5483 1.0735 -0.1283 0.122 Uiso 1 calc . .
H23C H 0.6001 1.0702 -0.0898 0.122 Uiso 1 calc . .
C24A C 0.5472(7) 1.1788(4) -0.1144(3) 0.089(3) Uani 1 d . .
H24A H 0.5991 1.1938 -0.1269 0.133 Uiso 1 calc . .
H24B H 0.5293 1.208 -0.0997 0.133 Uiso 1 calc . .
H24C H 0.5047 1.1595 -0.1345 0.133 Uiso 1 calc . .
C25A C 0.4792(5) 1.1160(4) -0.0664(3) 0.062(2) Uani 1 d . .
H25A H 0.437 1.0959 -0.0865 0.093 Uiso 1 calc . .
H25B H 0.4606 1.1453 -0.0522 0.093 Uiso 1 calc . .
H25C H 0.4882 1.0919 -0.0481 0.093 Uiso 1 calc . .
C26A C 0.7245(4) 1.3129(3) -0.0200(2) 0.0398(16) Uani 1 d . .
C27A C 0.7029(5) 1.3637(3) -0.0316(3) 0.060(2) Uani 1 d . .
C28A C 0.6441(13) 1.3434(6) -0.0674(5) 0.231(12) Uani 1 d . .
H28A H 0.5948 1.3167 -0.0604 0.347 Uiso 1 calc . .
H28B H 0.6718 1.3268 -0.0883 0.347 Uiso 1 calc . .
H28C H 0.628 1.3735 -0.0765 0.347 Uiso 1 calc . .
C29A C 0.7809(8) 1.4058(4) -0.0415(5) 0.118(5) Uani 1 d . .
H29A H 0.8183 1.4179 -0.0182 0.177 Uiso 1 calc . .
H29B H 0.7655 1.4365 -0.05 0.177 Uiso 1 calc . .
H29C H 0.8088 1.3898 -0.0626 0.177 Uiso 1 calc . .
C30A C 0.6613(9) 1.3892(5) 0.0022(4) 0.130(6) Uani 1 d . .
H30A H 0.7007 1.4026 0.0246 0.195 Uiso 1 calc . .
H30B H 0.6131 1.3622 0.0098 0.195 Uiso 1 calc . .
H30C H 0.6436 1.4191 -0.0064 0.195 Uiso 1 calc . .
C31A C 0.5336(4) 1.2281(3) 0.0809(2) 0.0397(16) Uani 1 d . .
C32A C 0.4404(4) 1.2261(3) 0.0849(2) 0.054(2) Uani 1 d . .
C33A C 0.4332(5) 1.2714(4) 0.1166(3) 0.067(3) Uani 1 d . .
H33A H 0.4584 1.2672 0.1414 0.101 Uiso 1 calc . .
H33B H 0.3748 1.2696 0.1201 0.101 Uiso 1 calc . .
H33C H 0.4619 1.3063 0.1085 0.101 Uiso 1 calc . .
C34A C 0.3965(5) 1.1703(3) 0.0975(3) 0.073(3) Uani 1 d . .
H34A H 0.4204 1.1669 0.1228 0.11 Uiso 1 calc . .
H34B H 0.4041 1.1419 0.0777 0.11 Uiso 1 calc . .
H34C H 0.3374 1.167 0.0998 0.11 Uiso 1 calc . .
C35A C 0.4021(6) 1.2308(5) 0.0454(3) 0.080(3) Uani 1 d . .
H35A H 0.4075 1.2013 0.026 0.12 Uiso 1 calc . .
H35B H 0.4308 1.2652 0.0366 0.12 Uiso 1 calc . .
H35C H 0.3434 1.2288 0.0483 0.12 Uiso 1 calc . .
C36A C 0.6692(4) 1.1380(3) 0.0859(2) 0.0357(15) Uani 1 d . .
C37A C 0.6470(5) 1.0770(3) 0.0889(2) 0.0514(19) Uani 1 d . .
C38A C 0.6861(9) 1.0487(4) 0.0558(4) 0.099(4) Uani 1 d . .
H38A H 0.6719 1.0101 0.0579 0.149 Uiso 1 calc . .
H38B H 0.7463 1.0635 0.0578 0.149 Uiso 1 calc . .
H38C H 0.6652 1.0543 0.0304 0.149 Uiso 1 calc . .
C39A C 0.5523(6) 1.0577(4) 0.0860(5) 0.105(4) Uani 1 d . .
H39A H 0.5342 1.019 0.0877 0.158 Uiso 1 calc . .
H39B H 0.5324 1.0649 0.0609 0.158 Uiso 1 calc . .
H39C H 0.5298 1.0769 0.1075 0.158 Uiso 1 calc . .
C40A C 0.6767(8) 1.0675(4) 0.1296(3) 0.088(3) Uani 1 d . .
H40A H 0.6627 1.0288 0.1313 0.131 Uiso 1 calc . .
H40B H 0.6495 1.085 0.1502 0.131 Uiso 1 calc . .
H40C H 0.7367 1.0828 0.1329 0.131 Uiso 1 calc . .
C41A C 0.6750(5) 1.2559(3) 0.2170(2) 0.0465(18) Uani 1 d . .
C42A C 0.6136(5) 1.2428(4) 0.2497(3) 0.069(3) Uani 1 d . .
C43A C 0.6438(7) 1.2814(5) 0.2880(3) 0.100(4) Uani 1 d . .
H43A H 0.648 1.3184 0.2832 0.15 Uiso 1 calc . .
H43B H 0.6981 1.2788 0.2965 0.15 Uiso 1 calc . .
H43C H 0.6043 1.2715 0.3085 0.15 Uiso 1 calc . .
C44A C 0.6065(7) 1.1849(4) 0.2571(3) 0.092(4) Uani 1 d . .
H44A H 0.5675 1.1752 0.2777 0.137 Uiso 1 calc . .
H44B H 0.6608 1.1819 0.2652 0.137 Uiso 1 calc . .
H44C H 0.5866 1.1606 0.2329 0.137 Uiso 1 calc . .
C45A C 0.5283(6) 1.2468(7) 0.2347(4) 0.122(5) Uani 1 d . .
H45A H 0.5327 1.2839 0.2302 0.182 Uiso 1 calc . .
H45B H 0.4871 1.2362 0.2544 0.182 Uiso 1 calc . .
H45C H 0.5113 1.2229 0.2101 0.182 Uiso 1 calc . .
C46A C 0.7350(4) 1.3671(3) 0.1599(3) 0.0464(18) Uani 1 d . .
C47A C 0.7041(5) 1.4188(3) 0.1588(3) 0.073(3) Uani 1 d . .
C48A C 0.6186(5) 1.4075(4) 0.1772(3) 0.081(3) Uani 1 d . .
H48A H 0.5808 1.3757 0.1624 0.121 Uiso 1 calc . .
H48B H 0.5965 1.4385 0.1765 0.121 Uiso 1 calc . .
H48C H 0.6244 1.401 0.2045 0.121 Uiso 1 calc . .
C49A C 0.6915(8) 1.4258(6) 0.1150(4) 0.115(5) Uani 1 d . .
H49A H 0.652 1.3935 0.1017 0.172 Uiso 1 calc . .
H49B H 0.7445 1.4315 0.1022 0.172 Uiso 1 calc . .
H49C H 0.6699 1.4569 0.1134 0.172 Uiso 1 calc . .
C50A C 0.7653(7) 1.4686(5) 0.1802(6) 0.179(9) Uani 1 d . .
H50A H 0.7441 1.5 0.1792 0.268 Uiso 1 calc . .
H50B H 0.8187 1.4745 0.1677 0.268 Uiso 1 calc . .
H50C H 0.7726 1.4633 0.2077 0.268 Uiso 1 calc . .
C51A C 0.9616(5) 1.3793(3) 0.2644(2) 0.0441(17) Uani 1 d . .
C52A C 0.9684(5) 1.4070(3) 0.3075(2) 0.0502(19) Uani 1 d . .
C53A C 1.0470(6) 1.4552(5) 0.3120(4) 0.118(5) Uani 1 d . .
H53A H 1.0394 1.4827 0.2964 0.178 Uiso 1 calc . .
H53B H 1.0946 1.4429 0.3029 0.178 Uiso 1 calc . .
H53C H 1.0568 1.4704 0.3396 0.178 Uiso 1 calc . .
C54A C 0.9822(12) 1.3663(6) 0.3325(3) 0.134(6) Uani 1 d . .
H54A H 0.9869 1.3815 0.3601 0.202 Uiso 1 calc . .
H54B H 1.0333 1.3571 0.3252 0.202 Uiso 1 calc . .
H54C H 0.9355 1.3339 0.3284 0.202 Uiso 1 calc . .
C55A C 0.8917(6) 1.4261(4) 0.3175(3) 0.073(3) Uani 1 d . .
H55A H 0.8866 1.4524 0.3002 0.11 Uiso 1 calc . .
H55B H 0.8971 1.4428 0.3448 0.11 Uiso 1 calc . .
H55C H 0.8424 1.3954 0.314 0.11 Uiso 1 calc . .
C56A C 0.9549(5) 1.2451(3) 0.2207(2) 0.0443(17) Uani 1 d . .
C57A C 0.9536(5) 1.1936(3) 0.2397(2) 0.057(2) Uani 1 d . .
C58A C 0.8760(8) 1.1765(5) 0.2634(4) 0.115(5) Uani 1 d . .
H58A H 0.8763 1.1438 0.2748 0.172 Uiso 1 calc . .
H58B H 0.8266 1.1694 0.2461 0.172 Uiso 1 calc . .
H58C H 0.8756 1.2053 0.2844 0.172 Uiso 1 calc . .
C59A C 0.9588(7) 1.1494(4) 0.2066(3) 0.080(3) Uani 1 d . .
H59A H 1.0088 1.1619 0.1921 0.121 Uiso 1 calc . .
H59B H 0.91 1.1411 0.1888 0.121 Uiso 1 calc . .
H59C H 0.9609 1.117 0.218 0.121 Uiso 1 calc . .
C60A C 1.0309(7) 1.2069(5) 0.2678(3) 0.082(3) Uani 1 d . .
H60A H 1.081 1.2175 0.2529 0.123 Uiso 1 calc . .
H60B H 1.0315 1.1751 0.2804 0.123 Uiso 1 calc . .
H60C H 1.0292 1.2365 0.2879 0.123 Uiso 1 calc . .
C61A C 1.2426(4) 1.3766(2) 0.2077(2) 0.0312(13) Uani 1 d . .
C62A C 1.3193(4) 1.3870(3) 0.2364(2) 0.0386(15) Uani 1 d . .
C63A C 1.3584(5) 1.3401(4) 0.2252(2) 0.061(2) Uani 1 d . .
H63A H 1.4072 1.3447 0.2424 0.092 Uiso 1 calc . .
H63B H 1.3748 1.3401 0.1979 0.092 Uiso 1 calc . .
H63C H 1.318 1.3059 0.2282 0.092 Uiso 1 calc . .
C64A C 1.3809(6) 1.4411(4) 0.2293(3) 0.077(3) Uani 1 d . .
H64A H 1.4297 1.4484 0.247 0.116 Uiso 1 calc . .
H64B H 1.3541 1.4701 0.2345 0.116 Uiso 1 calc . .
H64C H 1.3976 1.4388 0.2021 0.116 Uiso 1 calc . .
C65A C 1.2938(4) 1.3887(3) 0.2797(2) 0.0426(16) Uani 1 d . .
H65A H 1.343 1.3952 0.297 0.064 Uiso 1 calc . .
H65B H 1.2549 1.3543 0.2836 0.064 Uiso 1 calc . .
H65C H 1.2674 1.4178 0.2859 0.064 Uiso 1 calc . .
C66A C 1.1214(4) 1.4512(3) 0.1591(2) 0.0331(14) Uani 1 d . .
C67A C 1.1153(6) 1.5096(3) 0.1625(2) 0.059(2) Uani 1 d . .
C68A C 1.0192(7) 1.5060(6) 0.1662(5) 0.122(5) Uani 1 d . .
H68A H 0.9995 1.4908 0.1903 0.182 Uiso 1 calc . .
H68B H 0.9878 1.483 0.1435 0.182 Uiso 1 calc . .
H68C H 1.0114 1.5421 0.1673 0.182 Uiso 1 calc . .
C69A C 1.1384(12) 1.5346(5) 0.1254(4) 0.155(8) Uani 1 d . .
H69A H 1.1109 1.5094 0.1028 0.233 Uiso 1 calc . .
H69B H 1.1985 1.543 0.1229 0.233 Uiso 1 calc . .
H69C H 1.1211 1.5677 0.1263 0.233 Uiso 1 calc . .
C70A C 1.1545(11) 1.5398(4) 0.2014(3) 0.125(5) Uani 1 d . .
H70A H 1.1356 1.5176 0.2224 0.187 Uiso 1 calc . .
H70B H 1.1383 1.5734 0.2066 0.187 Uiso 1 calc . .
H70C H 1.2148 1.5481 0.2004 0.187 Uiso 1 calc . .
C71A C 1.3293(4) 1.3948(3) 0.0654(2) 0.0323(14) Uani 1 d . .
C72A C 1.4130(4) 1.4362(3) 0.0580(2) 0.0503(19) Uani 1 d . .
C73A C 1.3993(6) 1.4921(3) 0.0601(3) 0.072(3) Uani 1 d . .
H73A H 1.3795 1.5017 0.086 0.107 Uiso 1 calc . .
H73B H 1.3581 1.4921 0.0398 0.107 Uiso 1 calc . .
H73C H 1.4515 1.5184 0.056 0.107 Uiso 1 calc . .
C74A C 1.4450(7) 1.4203(4) 0.0180(3) 0.098(4) Uani 1 d . .
H74A H 1.4537 1.3845 0.0172 0.147 Uiso 1 calc . .
H74B H 1.4973 1.4464 0.0138 0.147 Uiso 1 calc . .
H74C H 1.4043 1.4198 -0.0027 0.147 Uiso 1 calc . .
C75A C 1.4762(6) 1.4364(6) 0.0913(4) 0.127(6) Uani 1 d . .
H75A H 1.4551 1.4466 0.1167 0.191 Uiso 1 calc . .
H75B H 1.529 1.4624 0.0875 0.191 Uiso 1 calc . .
H75C H 1.4843 1.4005 0.0906 0.191 Uiso 1 calc . .
C76A C 1.2057(4) 1.2528(2) 0.09731(18) 0.0273(13) Uani 1 d . .
C77A C 1.1927(4) 1.2012(3) 0.1159(2) 0.0346(14) Uani 1 d . .
C78A C 1.2011(5) 1.2018(3) 0.15503(19) 0.0366(15) Uani 1 d . .
C79A C 1.1871(4) 1.15315(14) 0.17670(12) 0.0438(17) Uani 1 d . .
C80A C 1.1542(4) 1.09996(17) 0.15790(9) 0.0446(17) Uani 1 d . .
H80A H 1.143 1.0937 0.1304 0.054 Uiso 1 calc . .
C81A C 1.1379(4) 1.05605(13) 0.18021(12) 0.052(2) Uani 1 d . .
H81A H 1.1159 1.0205 0.1676 0.063 Uiso 1 calc . .
N82A N 1.1545(5) 1.06534(16) 0.22133(12) 0.074(3) Uani 1 d . .
C83A C 1.1874(5) 1.11853(19) 0.24013(10) 0.111(5) Uani 1 d . .
H83A H 1.1986 1.1247 0.2676 0.133 Uiso 1 calc . .
C84A C 1.2037(5) 1.16244(14) 0.21782(13) 0.086(4) Uani 1 d . .
H84A H 1.2257 1.198 0.2304 0.103 Uiso 1 calc . .
C79B C 1.0156(4) 0.85042(15) 0.32667(12) 0.0446(17) Uani 1 d . .
C80B C 1.0367(5) 0.90327(19) 0.34695(10) 0.093(4) Uani 1 d . .
H80B H 1.029 0.9087 0.3743 0.111 Uiso 1 calc . .
C81B C 1.0693(6) 0.94798(14) 0.32637(13) 0.119(6) Uani 1 d . .
H81B H 1.0835 0.9833 0.3399 0.143 Uiso 1 calc . .
N82B N 1.0808(5) 0.93985(15) 0.28551(13) 0.077(3) Uani 1 d . .
C83B C 1.0596(4) 0.88700(18) 0.26522(10) 0.055(2) Uani 1 d . .
H83B H 1.0673 0.8816 0.2379 0.066 Uiso 1 calc . .
C84B C 1.0270(4) 0.84229(13) 0.28580(12) 0.0465(18) Uani 1 d . .
H84B H 1.0129 0.8069 0.2722 0.056 Uiso 1 calc . .
C91A C 0.9430(7) 0.1395(4) 0.0933(3) 0.076(3) Uani 1 d . .
H91A H 0.9886 0.1226 0.0915 0.114 Uiso 1 calc . .
H91B H 0.898 0.119 0.0747 0.114 Uiso 1 calc . .
H91C H 0.9229 0.14 0.1199 0.114 Uiso 1 calc . .
C92A C 0.9723(11) 0.1944(7) 0.0838(6) 0.145(7) Uani 1 d . .
H92A H 1.021 0.2113 0.1018 0.174 Uiso 1 calc . .
H92B H 0.9944 0.1908 0.0573 0.174 Uiso 1 calc . .
C93A C 0.9324(6) 0.2324(4) 0.0831(3) 0.065(3) Uani 1 d . .
H93A H 0.912 0.2371 0.1098 0.078 Uiso 1 calc . .
H93B H 0.8826 0.2152 0.0658 0.078 Uiso 1 calc . .
C95A C 0.9238(6) 0.3263(4) 0.0731(3) 0.071(3) Uani 1 d . .
H95A H 0.9129 0.3363 0.1008 0.085 Uiso 1 calc . .
H95B H 0.8692 0.3107 0.0593 0.085 Uiso 1 calc . .
C96A C 0.9614(10) 0.3769(6) 0.0571(6) 0.124(5) Uani 1 d . .
H96A H 1.0163 0.3927 0.0707 0.148 Uiso 1 calc . .
H96B H 0.9715 0.3673 0.0293 0.148 Uiso 1 calc . .
C97A C 0.9247(12) 0.4155(6) 0.0584(5) 0.132(6) Uani 1 d . .
H97A H 0.9592 0.4456 0.0462 0.199 Uiso 1 calc . .
H97B H 0.9165 0.4278 0.0857 0.199 Uiso 1 calc . .
H97C H 0.871 0.402 0.0441 0.199 Uiso 1 calc . .
C1B C 0.9358(4) 0.7556(3) 0.55273(18) 0.0305(13) Uani 1 d . .
C2B C 1.0082(4) 0.7629(4) 0.5834(2) 0.061(2) Uani 1 d . .
C3B C 0.9777(7) 0.7461(7) 0.6224(3) 0.115(5) Uani 1 d . .
H3B1 H 0.949 0.7076 0.6191 0.172 Uiso 1 calc . .
H3B2 H 0.9395 0.7665 0.6324 0.172 Uiso 1 calc . .
H3B3 H 1.0248 0.7531 0.6411 0.172 Uiso 1 calc . .
C4B C 1.0619(9) 0.7265(10) 0.5693(4) 0.248(12) Uani 1 d . .
H4B1 H 1.0283 0.689 0.5658 0.372 Uiso 1 calc . .
H4B2 H 1.107 0.7309 0.5887 0.372 Uiso 1 calc . .
H4B3 H 1.0851 0.7361 0.5442 0.372 Uiso 1 calc . .
C5B C 1.0559(14) 0.8204(6) 0.5867(7) 0.333(16) Uani 1 d . .
H5B1 H 1.0739 0.8296 0.5608 0.5 Uiso 1 calc . .
H5B2 H 1.1045 0.8265 0.6044 0.5 Uiso 1 calc . .
H5B3 H 1.021 0.8429 0.5972 0.5 Uiso 1 calc . .
C6B C 0.7577(4) 0.6371(3) 0.53607(18) 0.0294(13) Uani 1 d . .
C7B C 0.7275(5) 0.5847(3) 0.5543(2) 0.051(2) Uani 1 d . .
C8B C 0.6891(17) 0.5913(6) 0.5922(5) 0.273(14) Uani 1 d . .
H8B1 H 0.7205 0.6249 0.6076 0.41 Uiso 1 calc . .
H8B2 H 0.6892 0.561 0.6065 0.41 Uiso 1 calc . .
H8B3 H 0.6321 0.5925 0.5877 0.41 Uiso 1 calc . .
C9B C 0.6710(15) 0.5444(7) 0.5231(5) 0.259(13) Uani 1 d . .
H9B1 H 0.7028 0.5384 0.5001 0.389 Uiso 1 calc . .
H9B2 H 0.6256 0.5586 0.5156 0.389 Uiso 1 calc . .
H9B3 H 0.6484 0.5103 0.5337 0.389 Uiso 1 calc . .
C10B C 0.7999(10) 0.5606(8) 0.5584(8) 0.249(12) Uani 1 d . .
H10D H 0.8299 0.5618 0.5341 0.373 Uiso 1 calc . .
H10E H 0.779 0.5233 0.5636 0.373 Uiso 1 calc . .
H10F H 0.8372 0.5814 0.5802 0.373 Uiso 1 calc . .
C11B C 0.6574(4) 0.7576(3) 0.61707(19) 0.0337(14) Uani 1 d . .
C12B C 0.6572(4) 0.7524(3) 0.6621(2) 0.0396(15) Uani 1 d . .
C13B C 0.5895(5) 0.7007(3) 0.6689(2) 0.0491(18) Uani 1 d . .
H13D H 0.5885 0.6968 0.6969 0.074 Uiso 1 calc . .
H13E H 0.6017 0.6694 0.6541 0.074 Uiso 1 calc . .
H13F H 0.5355 0.7034 0.6599 0.074 Uiso 1 calc . .
C14B C 0.6365(6) 0.8032(3) 0.6827(3) 0.062(2) Uani 1 d . .
H14D H 0.6358 0.8019 0.7111 0.092 Uiso 1 calc . .
H14E H 0.5821 0.8043 0.6731 0.092 Uiso 1 calc . .
H14F H 0.6785 0.8354 0.6771 0.092 Uiso 1 calc . .
C15B C 0.7430(4) 0.7496(4) 0.6766(2) 0.0501(19) Uani 1 d . .
H15D H 0.7423 0.7464 0.7047 0.075 Uiso 1 calc . .
H15E H 0.785 0.7824 0.6719 0.075 Uiso 1 calc . .
H15F H 0.7561 0.7183 0.6623 0.075 Uiso 1 calc . .
C16B C 0.7189(4) 0.8610(3) 0.55080(18) 0.0304(13) Uani 1 d . .
C17B C 0.7519(5) 0.9233(3) 0.5539(3) 0.058(2) Uani 1 d . .
C18B C 0.7717(9) 0.9369(5) 0.5114(3) 0.110(5) Uani 1 d . .
H18D H 0.7208 0.9249 0.4948 0.165 Uiso 1 calc . .
H18E H 0.812 0.9186 0.5008 0.165 Uiso 1 calc . .
H18F H 0.7946 0.9758 0.512 0.165 Uiso 1 calc . .
C19B C 0.8322(6) 0.9425(5) 0.5799(4) 0.109(5) Uani 1 d . .
H19D H 0.8528 0.9817 0.5819 0.163 Uiso 1 calc . .
H19E H 0.8739 0.9262 0.5682 0.163 Uiso 1 calc . .
H19F H 0.8208 0.9317 0.6061 0.163 Uiso 1 calc . .
C20B C 0.6875(6) 0.9503(4) 0.5718(4) 0.096(4) Uani 1 d . .
H20D H 0.6363 0.9381 0.5555 0.144 Uiso 1 calc . .
H20E H 0.7089 0.9894 0.5731 0.144 Uiso 1 calc . .
H20F H 0.6763 0.9406 0.5983 0.144 Uiso 1 calc . .
C21B C 0.4234(4) 0.8259(3) 0.5610(2) 0.0390(16) Uani 1 d . .
C22B C 0.3807(5) 0.8550(3) 0.5935(2) 0.051(2) Uani 1 d . .
C23B C 0.4495(6) 0.8954(4) 0.6210(3) 0.091(4) Uani 1 d . .
H23D H 0.4839 0.876 0.6328 0.136 Uiso 1 calc . .
H23E H 0.4239 0.9139 0.6417 0.136 Uiso 1 calc . .
H23F H 0.4839 0.9219 0.6057 0.136 Uiso 1 calc . .
C24B C 0.3290(6) 0.8121(4) 0.6178(3) 0.064(2) Uani 1 d . .
H24D H 0.3655 0.7942 0.6298 0.096 Uiso 1 calc . .
H24E H 0.2872 0.7854 0.6006 0.096 Uiso 1 calc . .
H24F H 0.3016 0.8295 0.6384 0.096 Uiso 1 calc . .
C25B C 0.3250(6) 0.8839(4) 0.5743(3) 0.074(3) Uani 1 d . .
H25D H 0.2983 0.9021 0.5948 0.111 Uiso 1 calc . .
H25E H 0.2826 0.8576 0.5572 0.111 Uiso 1 calc . .
H25F H 0.3586 0.9105 0.5589 0.111 Uiso 1 calc . .
C26B C 0.4013(4) 0.6873(3) 0.5219(2) 0.0374(15) Uani 1 d . .
C27B C 0.3379(5) 0.6345(3) 0.5321(2) 0.053(2) Uani 1 d . .
C28B C 0.2768(7) 0.6099(4) 0.4972(4) 0.102(4) Uani 1 d . .
H28D H 0.2489 0.6364 0.4905 0.153 Uiso 1 calc . .
H28E H 0.2357 0.5781 0.5042 0.153 Uiso 1 calc . .
H28F H 0.3068 0.5995 0.4746 0.153 Uiso 1 calc . .
C29B C 0.2941(9) 0.6526(5) 0.5684(4) 0.148(7) Uani 1 d . .
H29D H 0.2658 0.679 0.5618 0.222 Uiso 1 calc . .
H29E H 0.335 0.6689 0.5898 0.222 Uiso 1 calc . .
H29F H 0.2535 0.6214 0.5765 0.222 Uiso 1 calc . .
C30B C 0.3812(7) 0.5933(4) 0.5427(4) 0.085(3) Uani 1 d . .
H30D H 0.4193 0.6089 0.5653 0.127 Uiso 1 calc . .
H30E H 0.4122 0.5833 0.5204 0.127 Uiso 1 calc . .
H30F H 0.3399 0.5613 0.5491 0.127 Uiso 1 calc . .
C31B C 0.2768(5) 0.7745(4) 0.4253(3) 0.070(3) Uani 1 d . .
C32B C 0.1853(6) 0.7769(5) 0.4198(4) 0.113(5) Uani 1 d . .
C33B C 0.1398(6) 0.7335(5) 0.3871(4) 0.115(6) Uani 1 d . .
H33D H 0.171 0.7372 0.3631 0.173 Uiso 1 calc . .
H33E H 0.0846 0.7377 0.3821 0.173 Uiso 1 calc . .
H33F H 0.1347 0.6979 0.395 0.173 Uiso 1 calc . .
C34B C 0.1882(8) 0.8343(5) 0.4112(6) 0.172(8) Uani 1 d . .
H34D H 0.2159 0.8411 0.3866 0.257 Uiso 1 calc . .
H34E H 0.2189 0.8605 0.4327 0.257 Uiso 1 calc . .
H34F H 0.1318 0.8376 0.4089 0.257 Uiso 1 calc . .
C35B C 0.1440(7) 0.7674(9) 0.4583(4) 0.200(9) Uani 1 d . .
H35D H 0.0858 0.7672 0.4555 0.299 Uiso 1 calc . .
H35E H 0.172 0.7962 0.4788 0.299 Uiso 1 calc . .
H35F H 0.1473 0.7328 0.4656 0.299 Uiso 1 calc . .
C36B C 0.4864(4) 0.8669(3) 0.4215(2) 0.0390(15) Uani 1 d . .
C37B C 0.5182(5) 0.9287(3) 0.4195(3) 0.058(2) Uani 1 d . .
C38B C 0.5673(11) 0.9422(5) 0.3838(5) 0.171(9) Uani 1 d . .
H38D H 0.6165 0.9289 0.3844 0.257 Uiso 1 calc . .
H38E H 0.5843 0.9813 0.3838 0.257 Uiso 1 calc . .
H38F H 0.5331 0.9253 0.3601 0.257 Uiso 1 calc . .
C39B C 0.4421(8) 0.9489(6) 0.4199(7) 0.182(9) Uani 1 d . .
H39D H 0.4113 0.9394 0.4433 0.273 Uiso 1 calc . .
H39E H 0.4071 0.9324 0.3964 0.273 Uiso 1 calc . .
H39F H 0.4586 0.988 0.4204 0.273 Uiso 1 calc . .
C40B C 0.5722(15) 0.9553(6) 0.4563(5) 0.258(13) Uani 1 d . .
H40D H 0.622 0.9426 0.4565 0.387 Uiso 1 calc . .
H40E H 0.541 0.9459 0.4796 0.387 Uiso 1 calc . .
H40F H 0.588 0.9944 0.4565 0.387 Uiso 1 calc . .
C41B C 0.4006(7) 0.7654(5) 0.2889(3) 0.075(3) Uani 1 d . .
C42B C 0.3555(9) 0.7886(7) 0.2579(4) 0.139(6) Uani 1 d . .
C43B C 0.3364(14) 0.7499(8) 0.2198(4) 0.205(11) Uani 1 d . .
H43D H 0.3088 0.765 0.2006 0.308 Uiso 1 calc . .
H43E H 0.3001 0.7153 0.225 0.308 Uiso 1 calc . .
H43F H 0.388 0.7447 0.2093 0.308 Uiso 1 calc . .
C44B C 0.4179(13) 0.8421(8) 0.2502(7) 0.241(11) Uani 1 d . .
H44D H 0.4291 0.8672 0.2744 0.362 Uiso 1 calc . .
H44E H 0.3944 0.8579 0.23 0.362 Uiso 1 calc . .
H44F H 0.4696 0.835 0.2413 0.362 Uiso 1 calc . .
C45B C 0.2798(12) 0.8039(11) 0.2752(5) 0.238(12) Uani 1 d . .
H45D H 0.2962 0.827 0.3002 0.357 Uiso 1 calc . .
H45E H 0.2372 0.7713 0.2795 0.357 Uiso 1 calc . .
H45F H 0.2578 0.8233 0.2569 0.357 Uiso 1 calc . .
C46B C 0.3617(5) 0.6429(4) 0.3372(3) 0.056(2) Uani 1 d . .
C47B C 0.2887(6) 0.5921(4) 0.3356(4) 0.095(4) Uani 1 d . .
C48B C 0.2098(6) 0.6044(5) 0.3195(4) 0.108(4) Uani 1 d . .
H48D H 0.1982 0.6342 0.3367 0.163 Uiso 1 calc . .
H48E H 0.1627 0.5725 0.3188 0.163 Uiso 1 calc . .
H48F H 0.2189 0.6145 0.293 0.163 Uiso 1 calc . .
C49B C 0.2681(9) 0.5787(7) 0.3774(5) 0.158(7) Uani 1 d . .
H49D H 0.2575 0.6099 0.3931 0.237 Uiso 1 calc . .
H49E H 0.3149 0.5697 0.3894 0.237 Uiso 1 calc . .
H49F H 0.2189 0.5481 0.3763 0.237 Uiso 1 calc . .
C50B C 0.3083(10) 0.5467(6) 0.3104(7) 0.224(12) Uani 1 d . .
H50D H 0.2619 0.5143 0.3099 0.336 Uiso 1 calc . .
H50E H 0.3582 0.54 0.3211 0.336 Uiso 1 calc . .
H50F H 0.3176 0.556 0.2838 0.336 Uiso 1 calc . .
C51B C 0.5680(5) 0.6356(4) 0.2342(2) 0.054(2) Uani 1 d . .
C52B C 0.5446(6) 0.6090(4) 0.1906(2) 0.073(3) Uani 1 d . .
C53B C 0.6037(13) 0.5779(11) 0.1760(6) 0.290(15) Uani 1 d . .
H53D H 0.6003 0.5484 0.1918 0.434 Uiso 1 calc . .
H53E H 0.6601 0.6017 0.1783 0.434 Uiso 1 calc . .
H53F H 0.5894 0.5632 0.1485 0.434 Uiso 1 calc . .
C54B C 0.5444(17) 0.6535(6) 0.1661(4) 0.238(12) Uani 1 d . .
H54D H 0.6006 0.6773 0.1658 0.357 Uiso 1 calc . .
H54E H 0.5076 0.6743 0.1773 0.357 Uiso 1 calc . .
H54F H 0.525 0.6379 0.1392 0.357 Uiso 1 calc . .
C55B C 0.4562(9) 0.5751(8) 0.1889(4) 0.227(12) Uani 1 d . .
H55D H 0.4512 0.5464 0.2055 0.341 Uiso 1 calc . .
H55E H 0.4397 0.5592 0.1617 0.341 Uiso 1 calc . .
H55F H 0.4203 0.5975 0.1982 0.341 Uiso 1 calc . .
C56B C 0.6886(5) 0.7650(4) 0.2821(2) 0.054(2) Uani 1 d . .
C57B C 0.7399(7) 0.8136(4) 0.2622(3) 0.089(4) Uani 1 d . .
C58B C 0.8097(11) 0.7956(7) 0.2365(6) 0.182(8) Uani 1 d . .
H58D H 0.8361 0.7745 0.2514 0.273 Uiso 1 calc . .
H58E H 0.8513 0.8276 0.2303 0.273 Uiso 1 calc . .
H58F H 0.7841 0.7738 0.2121 0.273 Uiso 1 calc . .
C59B C 0.6867(8) 0.8244(6) 0.2305(4) 0.126(6) Uani 1 d . .
H59D H 0.6461 0.7908 0.22 0.189 Uiso 1 calc . .
H59E H 0.7215 0.8388 0.2094 0.189 Uiso 1 calc . .
H59F H 0.6579 0.8505 0.2414 0.189 Uiso 1 calc . .
C60B C 0.7877(13) 0.8551(6) 0.2923(4) 0.205(11) Uani 1 d . .
H60D H 0.7547 0.8795 0.3016 0.307 Uiso 1 calc . .
H60E H 0.8383 0.8755 0.2812 0.307 Uiso 1 calc . .
H60F H 0.8023 0.8382 0.3143 0.307 Uiso 1 calc . .
C61B C 0.8516(5) 0.6268(3) 0.2903(2) 0.0423(16) Uani 1 d . .
C62B C 0.9196(5) 0.6190(3) 0.2619(2) 0.0479(18) Uani 1 d . .
C63B C 0.9961(5) 0.6658(4) 0.2738(3) 0.067(2) Uani 1 d . .
H63D H 1.041 0.6626 0.2565 0.1 Uiso 1 calc . .
H63E H 1.0134 0.665 0.301 0.1 Uiso 1 calc . .
H63F H 0.9829 0.6998 0.2716 0.1 Uiso 1 calc . .
C64B C 0.9399(8) 0.5660(4) 0.2675(3) 0.085(4) Uani 1 d . .
H64D H 0.8912 0.5357 0.2599 0.128 Uiso 1 calc . .
H64E H 0.9558 0.5665 0.295 0.128 Uiso 1 calc . .
H64F H 0.9858 0.562 0.251 0.128 Uiso 1 calc . .
C65B C 0.8908(6) 0.6177(3) 0.2184(2) 0.053(2) Uani 1 d . .
H65D H 0.842 0.5871 0.2116 0.08 Uiso 1 calc . .
H65E H 0.9355 0.6139 0.2011 0.08 Uiso 1 calc . .
H65F H 0.8769 0.6511 0.2152 0.08 Uiso 1 calc . .
C66B C 0.6690(4) 0.5526(3) 0.3391(2) 0.0395(15) Uani 1 d . .
C67B C 0.6197(6) 0.4932(3) 0.3336(2) 0.064(2) Uani 1 d . .
C68B C 0.5266(7) 0.4909(7) 0.3320(7) 0.204(9) Uani 1 d . .
H68D H 0.5152 0.5098 0.3105 0.305 Uiso 1 calc . .
H68E H 0.5123 0.508 0.3569 0.305 Uiso 1 calc . .
H68F H 0.4934 0.4533 0.3276 0.305 Uiso 1 calc . .
C69B C 0.6389(14) 0.4653(5) 0.3660(5) 0.268(14) Uani 1 d . .
H69D H 0.6381 0.4874 0.3911 0.402 Uiso 1 calc . .
H69E H 0.6938 0.4596 0.3629 0.402 Uiso 1 calc . .
H69F H 0.5975 0.4306 0.3656 0.402 Uiso 1 calc . .
C70B C 0.6299(15) 0.4678(5) 0.2927(4) 0.190(9) Uani 1 d . .
H70D H 0.6159 0.4892 0.2734 0.284 Uiso 1 calc . .
H70E H 0.593 0.4312 0.2882 0.284 Uiso 1 calc . .
H70F H 0.6873 0.4665 0.2899 0.284 Uiso 1 calc . .
C71B C 0.9259(4) 0.6065(3) 0.43243(19) 0.0317(14) Uani 1 d . .
C72B C 0.9738(5) 0.5647(3) 0.4400(2) 0.0513(19) Uani 1 d . .
C73B C 1.0207(7) 0.5806(5) 0.4803(3) 0.082(3) Uani 1 d . .
H73D H 1.0503 0.554 0.4847 0.123 Uiso 1 calc . .
H73E H 0.9813 0.5819 0.5009 0.123 Uiso 1 calc . .
H73F H 1.0604 0.6161 0.4808 0.123 Uiso 1 calc . .
C74B C 0.9114(7) 0.5087(3) 0.4383(3) 0.076(3) Uani 1 d . .
H74D H 0.9409 0.4821 0.4429 0.113 Uiso 1 calc . .
H74E H 0.883 0.4989 0.4124 0.113 Uiso 1 calc . .
H74F H 0.8708 0.5096 0.4584 0.113 Uiso 1 calc . .
C75B C 1.0358(7) 0.5637(5) 0.4072(3) 0.090(4) Uani 1 d . .
H75D H 1.0663 0.5375 0.4112 0.135 Uiso 1 calc . .
H75E H 1.0746 0.5995 0.4078 0.135 Uiso 1 calc . .
H75F H 1.0056 0.5536 0.3817 0.135 Uiso 1 calc . .
C76B C 0.9271(3) 0.7497(2) 0.40278(18) 0.0259(12) Uani 1 d . .
C77B C 0.9637(4) 0.8015(3) 0.38565(19) 0.0305(13) Uani 1 d . .
C78B C 0.9778(4) 0.8012(3) 0.34677(19) 0.0341(14) Uani 1 d . .
C91B C 0.7628(7) 0.8604(4) 0.4054(3) 0.072(3) Uani 1 d . .
H91D H 0.8221 0.8757 0.4115 0.108 Uiso 1 calc . .
H91E H 0.7323 0.884 0.4188 0.108 Uiso 1 calc . .
H91F H 0.7522 0.8572 0.377 0.108 Uiso 1 calc . .
C92B C 0.7367(11) 0.8095(7) 0.4179(7) 0.182(9) Uani 1 d . .
H92C H 0.7787 0.7923 0.4068 0.218 Uiso 1 calc . .
H92D H 0.7517 0.818 0.4463 0.218 Uiso 1 calc . .
C93B C 0.6710(5) 0.7679(4) 0.4173(3) 0.053(2) Uani 1 d . .
H93C H 0.6537 0.7604 0.3892 0.064 Uiso 1 calc . .
H93D H 0.6297 0.7844 0.43 0.064 Uiso 1 calc . .
C95B C 0.5836(5) 0.6737(4) 0.4287(3) 0.060(2) Uani 1 d . .
H95C H 0.5672 0.663 0.4006 0.072 Uiso 1 calc . .
H95D H 0.5394 0.6885 0.4402 0.072 Uiso 1 calc . .
C96B C 0.5721(10) 0.6259(6) 0.4435(7) 0.154(7) Uani 1 d . .
H96C H 0.5876 0.6362 0.4717 0.184 Uiso 1 calc . .
H96D H 0.6163 0.6109 0.4322 0.184 Uiso 1 calc . .
C97B C 0.5042(8) 0.5821(6) 0.4424(5) 0.109(5) Uani 1 d . .
H97D H 0.5177 0.5549 0.4566 0.164 Uiso 1 calc . .
H97E H 0.4883 0.5669 0.4151 0.164 Uiso 1 calc . .
H97F H 0.4582 0.5932 0.4547 0.164 Uiso 1 calc . .
Cr1A Cr 1.18691(6) 1.30568(4) 0.02585(3) 0.0271(2) Uani 0.5 d . .
Cr2A Cr 1.02610(7) 1.24759(4) -0.04302(3) 0.0313(2) Uani 1 d . .
Cr3A Cr 0.81420(7) 1.23005(4) -0.04483(3) 0.0322(2) Uani 1 d . .
Cr4A Cr 0.67227(7) 1.21964(4) 0.02858(3) 0.0339(2) Uani 1 d . .
Cr5A Cr 0.69162(6) 1.24775(4) 0.12999(3) 0.0324(2) Uani 1 d . .
Cr6A Cr 0.84782(7) 1.31611(6) 0.19795(4) 0.0444(3) Uani 1 d . .
Cr7A Cr 1.06032(6) 1.34782(4) 0.19671(3) 0.0313(2) Uani 1 d . .
Cr8A Cr 1.1939(4) 1.3660(2) 0.1205(2) 0.0171(16) Uani 0.5 d . .
Cr1B Cr 0.8610(5) 0.6957(2) 0.4732(2) 0.025(3) Uani 0.5 d . .
Cr2B Cr 0.75794(6) 0.75512(4) 0.54472(3) 0.0281(2) Uani 1 d . .
Cr3B Cr 0.55974(6) 0.76985(4) 0.54838(3) 0.0306(2) Uani 1 d . .
Cr4B Cr 0.42476(7) 0.78272(5) 0.47614(4) 0.0355(3) Uani 1 d . .
Cr5B Cr 0.41765(8) 0.75943(6) 0.37459(4) 0.0503(3) Uani 1 d . .
Cr6B Cr 0.51853(8) 0.70211(6) 0.30235(4) 0.0481(3) Uani 1 d . .
Cr7B Cr 0.69297(8) 0.65622(5) 0.30187(3) 0.0405(3) Uani 1 d . .
Cr8B Cr 0.81570(6) 0.63765(4) 0.37731(3) 0.0298(2) Uani 0.5 d . .
Cu1C Cu 1.12226(14) 1.00424(5) 0.25512(4) 0.0946(7) Uani 1 d . .
F1A F 1.0686(2) 1.26061(14) 0.01025(10) 0.0295(7) Uani 1 d . .
F2A F 0.9251(2) 1.26463(14) -0.02224(11) 0.0333(8) Uani 1 d . .
F3A F 0.7796(2) 1.21565(14) 0.00850(10) 0.0323(8) Uani 1 d . .
F4A F 0.7284(2) 1.26207(14) 0.07735(11) 0.0324(8) Uani 1 d . .
F5A F 0.8063(2) 1.26565(15) 0.15011(10) 0.0325(8) Uani 1 d . .
F6A F 0.9505(2) 1.34165(15) 0.17243(11) 0.0373(8) Uani 1 d . .
F7A F 1.0909(2) 1.32435(14) 0.14484(11) 0.0335(8) Uani 1 d . .
F8A F 1.1349(2) 1.34184(14) 0.06976(11) 0.0333(8) Uani 1 d . .
F1B F 0.7852(2) 0.74256(14) 0.49095(10) 0.0282(7) Uani 1 d . .
F2B F 0.6414(2) 0.73670(14) 0.52506(10) 0.0303(7) Uani 1 d . .
F3B F 0.5364(2) 0.78601(14) 0.49530(10) 0.0300(7) Uani 1 d . .
F4B F 0.4446(2) 0.74252(14) 0.42671(11) 0.0350(8) Uani 1 d . .
F5B F 0.5162(2) 0.74407(15) 0.35362(11) 0.0350(8) Uani 1 d . .
F6B F 0.5917(2) 0.66698(15) 0.32603(11) 0.0356(8) Uani 1 d . .
F7B F 0.7471(2) 0.67936(15) 0.35312(11) 0.0333(8) Uani 1 d . .
F8B F 0.7771(2) 0.66176(14) 0.42837(10) 0.0315(8) Uani 1 d . .
N94A N 0.9612(6) 0.2850(5) 0.0727(4) 0.101(4) Uani 1 d . .
H94A H 1.0129 0.301 0.0889 0.121 Uiso 1 calc . .
H94B H 0.9786 0.2797 0.0454 0.121 Uiso 1 calc . .
N94B N 0.6494(6) 0.7179(5) 0.4288(5) 0.152(7) Uani 1 d . .
H94C H 0.6915 0.7019 0.4162 0.183 Uiso 1 calc . .
H94D H 0.6669 0.7258 0.4569 0.183 Uiso 1 calc . .
N1C N 0.9558(10) 0.9987(5) 0.2435(3) 0.124(3) Uani 0.559(6) d A 1
N2C N 1.2140(6) 0.9515(5) 0.2105(5) 0.108(4) Uani 1 d . .
N1CA N 1.0019(6) 1.0290(3) 0.2697(3) 0.0734(19) Uani 0.441(6) d A 2
Ni1A Ni 1.18691(6) 1.30568(4) 0.02585(3) 0.0271(2) Uani 0.5 d . .
Ni8A Ni 1.1955(5) 1.3656(3) 0.1217(3) 0.043(2) Uani 0.5 d . .
Ni1B Ni 0.8605(4) 0.6958(3) 0.4733(2) 0.026(3) Uani 0.5 d . .
Ni8B Ni 0.81570(6) 0.63765(4) 0.37731(3) 0.0298(2) Uani 0.5 d . .
O1A O 1.2337(3) 1.2672(2) -0.01943(13) 0.0381(10) Uani 1 d . .
O2A O 1.1261(3) 1.2303(2) -0.06425(14) 0.0451(12) Uani 1 d . .
O3A O 1.1764(3) 1.36324(18) -0.00805(15) 0.0377(10) Uani 1 d . .
O4A O 1.0693(3) 1.32396(19) -0.05196(15) 0.0425(11) Uani 1 d . .
O5A O 0.9803(3) 1.2344(2) -0.09832(13) 0.0418(11) Uani 1 d . .
O6A O 0.8501(3) 1.2472(2) -0.09766(14) 0.0427(11) Uani 1 d . .
O7A O 0.9747(3) 1.16956(18) -0.03794(15) 0.0398(11) Uani 1 d . .
O8A O 0.8383(3) 1.15904(17) -0.05414(13) 0.0349(10) Uani 1 d . .
O9A O 0.7011(3) 1.1950(2) -0.06899(14) 0.0419(11) Uani 1 d . .
O10A O 0.6121(3) 1.1754(2) -0.01939(15) 0.0472(12) Uani 1 d . .
O11A O 0.7860(3) 1.30057(19) -0.03661(15) 0.0416(11) Uani 1 d . .
O12A O 0.6797(3) 1.2865(2) 0.00466(15) 0.0436(11) Uani 1 d . .
O13A O 0.5624(3) 1.2254(2) 0.04711(16) 0.0503(13) Uani 1 d . .
O14A O 0.5733(3) 1.2284(2) 0.11284(16) 0.0505(13) Uani 1 d . .
O15A O 0.6596(3) 1.15172(18) 0.05186(14) 0.0422(12) Uani 1 d . .
O16A O 0.6930(3) 1.17128(19) 0.11718(15) 0.0443(12) Uani 1 d . .
O17A O 0.6525(3) 1.2307(3) 0.18289(16) 0.0551(15) Uani 1 d . .
O18A O 0.7437(3) 1.2930(3) 0.22549(16) 0.0613(17) Uani 1 d . .
O19A O 0.6871(3) 1.3233(2) 0.14307(16) 0.0463(12) Uani 1 d . .
O20A O 0.8038(3) 1.3723(2) 0.17707(18) 0.0542(15) Uani 1 d . .
O21A O 0.8909(3) 1.3684(3) 0.24551(17) 0.0597(16) Uani 1 d . .
O22A O 1.0263(3) 1.3711(2) 0.24992(14) 0.0388(11) Uani 1 d . .
O23A O 0.8869(3) 1.2598(2) 0.22004(15) 0.0498(13) Uani 1 d . .
O24A O 1.0225(3) 1.27107(19) 0.20728(17) 0.0444(12) Uani 1 d . .
O25A O 1.1707(3) 1.35320(19) 0.22057(14) 0.0370(10) Uani 1 d . .
O26A O 1.2562(3) 1.39006(18) 0.17354(13) 0.0323(9) Uani 1 d . .
O27A O 1.0944(3) 1.42522(18) 0.18818(14) 0.0339(10) Uani 1 d . .
O28A O 1.1508(3) 1.43182(18) 0.12835(13) 0.0350(10) Uani 1 d . .
O29A O 1.2942(3) 1.40800(18) 0.09681(14) 0.0383(10) Uani 1 d . .
O30A O 1.3039(3) 1.35212(18) 0.04127(14) 0.0354(10) Uani 1 d . .
O31A O 1.2308(3) 1.29761(16) 0.11976(13) 0.0291(9) Uani 1 d . .
O32A O 1.1902(3) 1.24712(18) 0.06009(13) 0.0345(10) Uani 1 d . .
O1B O 0.9412(3) 0.73168(19) 0.51941(13) 0.0337(10) Uani 1 d . .
O2B O 0.8739(3) 0.7732(2) 0.56489(13) 0.0392(11) Uani 1 d . .
O3B O 0.7986(3) 0.63665(18) 0.50556(14) 0.0402(11) Uani 1 d . .
O4B O 0.7403(3) 0.67945(19) 0.55377(13) 0.0375(11) Uani 1 d . .
O5B O 0.7265(3) 0.76832(19) 0.60067(13) 0.0359(10) Uani 1 d . .
O6B O 0.5852(3) 0.7520(2) 0.60050(14) 0.0449(12) Uani 1 d . .
O7B O 0.7695(3) 0.83367(18) 0.54023(14) 0.0352(10) Uani 1 d . .
O8B O 0.6422(3) 0.84167(18) 0.55819(13) 0.0331(10) Uani 1 d . .
O9B O 0.4769(3) 0.8028(2) 0.57352(15) 0.0427(11) Uani 1 d . .
O10B O 0.4029(4) 0.8243(2) 0.52499(17) 0.0536(14) Uani 1 d . .
O11B O 0.4728(3) 0.6990(2) 0.53911(15) 0.0423(11) Uani 1 d . .
O12B O 0.3776(3) 0.7142(2) 0.49830(17) 0.0489(13) Uani 1 d . .
O13B O 0.3108(3) 0.7783(3) 0.45789(19) 0.0575(15) Uani 1 d . .
O14B O 0.3169(4) 0.7761(4) 0.3922(2) 0.102(3) Uani 1 d . .
O15B O 0.4690(3) 0.85205(19) 0.45491(15) 0.0429(11) Uani 1 d . .
O16B O 0.4827(5) 0.8363(2) 0.39017(18) 0.075(2) Uani 1 d . .
O17B O 0.3923(6) 0.7816(4) 0.3229(2) 0.104(3) Uani 1 d . .
O18B O 0.4435(5) 0.7363(4) 0.27693(19) 0.096(3) Uani 1 d . .
O19B O 0.3526(4) 0.6844(3) 0.3594(2) 0.078(2) Uani 1 d . .
O20B O 0.4221(3) 0.6446(3) 0.3156(2) 0.074(2) Uani 1 d . .
O21B O 0.5188(4) 0.6589(4) 0.25088(19) 0.096(3) Uani 1 d . .
O22B O 0.6354(4) 0.6335(3) 0.24896(16) 0.0613(16) Uani 1 d . .
O23B O 0.6123(4) 0.7599(3) 0.2877(2) 0.0713(18) Uani 1 d . .
O24B O 0.7275(4) 0.7325(3) 0.2897(2) 0.0636(17) Uani 1 d . .
O25B O 0.7958(4) 0.6474(3) 0.27760(16) 0.0591(15) Uani 1 d . .
O26B O 0.8572(3) 0.61426(19) 0.32475(14) 0.0382(10) Uani 1 d . .
O27B O 0.6584(3) 0.5796(2) 0.31122(14) 0.0450(12) Uani 1 d . .
O28B O 0.7170(3) 0.57150(19) 0.36946(14) 0.0402(11) Uani 1 d . .
O29B O 0.8804(3) 0.59480(18) 0.40138(14) 0.0382(10) Uani 1 d . .
O30B O 0.9358(3) 0.64839(18) 0.45765(13) 0.0328(10) Uani 1 d . .
O31B O 0.9097(3) 0.70555(17) 0.37953(12) 0.0283(9) Uani 1 d . .
O32B O 0.9151(3) 0.75476(17) 0.43998(12) 0.0307(9) Uani 1 d . .
O1C O 1.0019(6) 1.0290(3) 0.2697(3) 0.0734(19) Uani 0.559(6) d A 1
O2C O 0.9675(8) 0.9665(4) 0.2182(3) 0.059(3) Uani 0.559(6) d A 1
O3C O 0.8669(8) 1.0011(6) 0.2472(4) 0.085(4) Uani 0.559(6) d A 1
O4C O 1.2245(7) 0.9819(5) 0.2425(5) 0.145(5) Uani 1 d . .
O5C O 1.1467(5) 0.9391(3) 0.1893(2) 0.0752(19) Uani 1 d . .
O6C O 1.2719(7) 0.9329(5) 0.1990(6) 0.203(7) Uani 1 d . .
O7C O 1.1735(6) 1.0607(4) 0.3128(3) 0.050(3) Uani 0.559(6) d A 1
O1CA O 0.9552(17) 1.0538(10) 0.2867(8) 0.135(8) Uani 0.441(6) d A 2
O2CA O 1.0780(11) 1.0431(6) 0.2888(5) 0.072(4) Uani 0.441(6) d A 2
O3CA O 0.9558(10) 0.9987(5) 0.2435(3) 0.124(3) Uani 0.441(6) d A 2
O7CA O 1.2591(10) 1.0423(5) 0.3036(4) 0.067(4) Uani 0.441(6) d A 2
O1D O 1.3366(9) 1.0501(7) 0.3184(5) 0.092(5) Uani 0.559(6) d A 1
C1D C 1.3018(16) 0.9649(9) 0.3233(6) 0.097(7) Uani 0.559(6) d A 1
H1D1 H 1.2545 0.9725 0.3369 0.146 Uiso 0.559(6) calc A 1
H1D2 H 1.334 0.9506 0.341 0.146 Uiso 0.559(6) calc A 1
H1D3 H 1.282 0.9385 0.3002 0.146 Uiso 0.559(6) calc A 1
C2D C 1.3485(13) 1.0092(11) 0.3124(6) 0.092(7) Uani 0.559(6) d A 1
C3D C 1.4219(15) 1.0035(11) 0.2924(7) 0.112(8) Uani 0.559(6) d A 1
H3D1 H 1.4537 1.0385 0.2858 0.169 Uiso 0.559(6) calc A 1
H3D2 H 1.4055 0.9783 0.2683 0.169 Uiso 0.559(6) calc A 1
H3D3 H 1.4559 0.9897 0.3095 0.169 Uiso 0.559(6) calc A 1
O1E O 0.4749(10) 0.0523(8) 0.1912(5) 0.083(5) Uani 0.441(6) d A 2
C1E C 0.3550(9) 0.0404(6) 0.1513(5) 0.035(3) Uani 0.441(6) d A 2
H1E1 H 0.3825 0.0181 0.1344 0.053 Uiso 0.441(6) calc A 2
H1E2 H 0.3469 0.0695 0.1375 0.053 Uiso 0.441(6) calc A 2
H1E3 H 0.3012 0.0182 0.1582 0.053 Uiso 0.441(6) calc A 2
C2E C 0.4051(9) 0.0627(6) 0.1862(5) 0.038(4) Uani 0.441(6) d A 2
C3E C 0.3792(10) 0.0969(7) 0.2172(6) 0.051(5) Uani 0.441(6) d A 2
H3E1 H 0.4215 0.1079 0.2386 0.076 Uiso 0.441(6) calc A 2
H3E2 H 0.3268 0.077 0.2271 0.076 Uiso 0.441(6) calc A 2
H3E3 H 0.3718 0.1288 0.2068 0.076 Uiso 0.441(6) calc A 2
O1F O 0.827(2) 0.0201(11) 0.4149(9) 0.207(16) Uani 0.538(12) d B 1
C1F C 0.9227(19) -0.0040(12) 0.3708(9) 0.119(9) Uani 0.538(12) d B 1
H1F1 H 0.9358 -0.019 0.3941 0.179 Uiso 0.538(12) calc B 1
H1F2 H 0.9652 0.0295 0.3683 0.179 Uiso 0.538(12) calc B 1
H1F3 H 0.9212 -0.0299 0.3475 0.179 Uiso 0.538(12) calc B 1
C2F C 0.8459(12) 0.0064(8) 0.3744(7) 0.143(6) Uani 0.538(12) d B 1
C3F C 0.7949(19) 0.0253(13) 0.3464(10) 0.128(9) Uani 0.538(12) d B 1
H3F1 H 0.7424 0.0266 0.3581 0.192 Uiso 0.538(12) calc B 1
H3F2 H 0.7839 0.0004 0.322 0.192 Uiso 0.538(12) calc B 1
H3F3 H 0.8249 0.0613 0.3407 0.192 Uiso 0.538(12) calc B 1
O1FA O 0.9740(10) 0.0600(6) 0.3826(5) 0.076(5) Uani 0.462(12) d B 2
C1FA C 0.8862(13) 0.0831(8) 0.3370(6) 0.066(5) Uani 0.462(12) d B 2
H1F4 H 0.9359 0.1119 0.3335 0.099 Uiso 0.462(12) calc B 2
H1F5 H 0.8434 0.0988 0.3483 0.099 Uiso 0.462(12) calc B 2
H1F6 H 0.8658 0.0623 0.3116 0.099 Uiso 0.462(12) calc B 2
C2FA C 0.9062(16) 0.0478(9) 0.3635(7) 0.073(6) Uani 0.462(12) d B 2
C3FA C 0.8459(12) 0.0064(8) 0.3744(7) 0.143(6) Uani 0.462(12) d B 2
H3F4 H 0.8701 -0.0139 0.3911 0.214 Uiso 0.462(12) calc B 2
H3F5 H 0.819 -0.0173 0.351 0.214 Uiso 0.462(12) calc B 2
H3F6 H 0.8049 0.0205 0.3889 0.214 Uiso 0.462(12) calc B 2
O1X O 0.1139(10) 0.1348(6) 0.3598(4) 0.172(5) Uani 1 d . .
C1G C 0.7348(6) 0.9254(3) 0.9955(3) 0.060(2) Uani 1 d . .
H1G1 H 0.7138 0.9467 0.9784 0.089 Uiso 1 calc . .
H1G2 H 0.7569 0.9477 1.0203 0.089 Uiso 1 calc . .
H1G3 H 0.6898 0.8945 1.0009 0.089 Uiso 1 calc . .
O1G O 0.8235(5) 0.9165(2) 0.94261(19) 0.0698(19) Uani 1 d . .
C2G C 0.8033(5) 0.9055(3) 0.9754(2) 0.0462(18) Uani 1 d . .
C3G C 0.8441(6) 0.8721(4) 0.9971(3) 0.060(2) Uani 1 d . .
H3G1 H 0.8869 0.8622 0.981 0.09 Uiso 1 calc . .
H3G2 H 0.8028 0.8394 1.0024 0.09 Uiso 1 calc . .
H3G3 H 0.8694 0.8928 1.0219 0.09 Uiso 1 calc . .
O1H O 0.6753(17) 0.0464(15) 0.3144(7) 0.154(14) Uani 0.46(2) d C 1
C1H C 0.6824(18) 0.0474(9) 0.2466(8) 0.212(11) Uani 0.46(2) d C 1
H1H1 H 0.6913 0.0862 0.2534 0.319 Uiso 0.46(2) calc C 1
H1H2 H 0.6358 0.0334 0.2274 0.319 Uiso 0.46(2) calc C 1
H1H3 H 0.7323 0.0404 0.2352 0.319 Uiso 0.46(2) calc C 1
C2H C 0.665(2) 0.0225(13) 0.2795(12) 0.104(9) Uani 0.46(2) d C 1
C3H C 0.653(3) -0.0386(13) 0.2713(13) 0.137(14) Uani 0.46(2) d C 1
H3H1 H 0.6395 -0.0548 0.2955 0.206 Uiso 0.46(2) calc C 1
H3H2 H 0.7044 -0.0456 0.2615 0.206 Uiso 0.46(2) calc C 1
H3H3 H 0.6082 -0.0543 0.2516 0.206 Uiso 0.46(2) calc C 1
O1HA O 0.576(6) -0.003(4) 0.293(2) 0.48(6) Uani 0.54(2) d C 2
C1HA C 0.6824(18) 0.0474(9) 0.2466(8) 0.212(11) Uani 0.54(2) d C 2
H1H4 H 0.7102 0.0733 0.2688 0.319 Uiso 0.54(2) calc C 2
H1H5 H 0.659 0.0659 0.2281 0.319 Uiso 0.54(2) calc C 2
H1H6 H 0.7224 0.0309 0.2333 0.319 Uiso 0.54(2) calc C 2
C2HA C 0.606(4) -0.001(2) 0.263(2) 0.184(14) Uani 0.54(2) d C 2
C3HA C 0.581(3) -0.0404(17) 0.2204(15) 0.22(2) Uani 0.54(2) d C 2
H3H4 H 0.5393 -0.0736 0.2246 0.326 Uiso 0.54(2) calc C 2
H3H5 H 0.63 -0.049 0.2098 0.326 Uiso 0.54(2) calc C 2
H3H6 H 0.5577 -0.0218 0.2019 0.326 Uiso 0.54(2) calc C 2
O1IA O 0.7847(15) 0.9558(7) 0.0899(4) 0.169(10) Uani 0.697(15) d D 2
C1IA C 0.8966(11) 1.0032(7) 0.1406(6) 0.156(7) Uani 0.697(15) d D 2
H1I1 H 0.9293 1.0165 0.1186 0.234 Uiso 0.697(15) calc D 2
H1I2 H 0.9242 0.9811 0.154 0.234 Uiso 0.697(15) calc D 2
H1I3 H 0.8915 1.0337 0.1591 0.234 Uiso 0.697(15) calc D 2
C2IA C 0.8112(13) 0.9695(7) 0.1254(6) 0.110(6) Uani 0.697(15) d D 2
C3IA C 0.7692(15) 0.9500(9) 0.1645(6) 0.198(9) Uani 0.697(15) d D 2
H3I1 H 0.7132 0.9267 0.158 0.296 Uiso 0.697(15) calc D 2
H3I2 H 0.7665 0.9813 0.1827 0.296 Uiso 0.697(15) calc D 2
H3I3 H 0.8021 0.93 0.1767 0.296 Uiso 0.697(15) calc D 2
O1I O 0.895(3) 0.9164(16) 0.1695(18) 0.201(19) Uani 0.303(15) d D 1
C1I C 0.8966(11) 1.0032(7) 0.1406(6) 0.156(7) Uani 0.303(15) d D 1
H1I4 H 0.9546 1.0064 0.1347 0.234 Uiso 0.303(15) calc D 1
H1I5 H 0.8926 1.036 0.1567 0.234 Uiso 0.303(15) calc D 1
H1I6 H 0.8637 0.9981 0.1162 0.234 Uiso 0.303(15) calc D 1
C2I C 0.8637(18) 0.9546(18) 0.1632(18) 0.173(12) Uani 0.303(15) d D 1
C3I C 0.7692(15) 0.9500(9) 0.1645(6) 0.198(9) Uani 0.303(15) d D 1
H3I4 H 0.7417 0.9196 0.1782 0.296 Uiso 0.303(15) calc D 1
H3I5 H 0.7455 0.9444 0.1377 0.296 Uiso 0.303(15) calc D 1
H3I6 H 0.761 0.9832 0.1783 0.296 Uiso 0.303(15) calc D 1
O1J O 0.0641(11) 0.9209(6) 0.4481(5) 0.070(4) Uani 0.601(15) d E 1
C1J C -0.0174(7) 0.8754(4) 0.4986(3) 0.065(2) Uani 0.601(15) d E 1
H1J1 H -0.0631 0.8685 0.4791 0.098 Uiso 0.601(15) calc E 1
H1J2 H -0.0295 0.8963 0.5223 0.098 Uiso 0.601(15) calc E 1
H1J3 H -0.0107 0.8411 0.5051 0.098 Uiso 0.601(15) calc E 1
C2J C 0.0604(12) 0.9062(6) 0.4822(5) 0.066(4) Uani 0.601(15) d E 1
C3J C 0.1390(14) 0.9197(10) 0.5116(8) 0.113(9) Uani 0.601(15) d E 1
H3J1 H 0.1879 0.9395 0.499 0.169 Uiso 0.601(15) calc E 1
H3J2 H 0.1477 0.8862 0.5186 0.169 Uiso 0.601(15) calc E 1
H3J3 H 0.1296 0.9417 0.5354 0.169 Uiso 0.601(15) calc E 1
O1JA O 0.004(3) 0.9229(11) 0.4466(9) 0.134(16) Uani 0.399(15) d E 2
C1JA C -0.0174(7) 0.8754(4) 0.4986(3) 0.065(2) Uani 0.399(15) d E 2
H1J4 H -0.0186 0.8444 0.4793 0.098 Uiso 0.399(15) calc E 2
H1J5 H -0.0715 0.8704 0.5103 0.098 Uiso 0.399(15) calc E 2
H1J6 H 0.0251 0.8787 0.5191 0.098 Uiso 0.399(15) calc E 2
C2JA C 0.0020(13) 0.9250(7) 0.4790(7) 0.048(5) Uani 0.399(15) d E 2
C3JA C 0.025(3) 0.9790(9) 0.5043(10) 0.150(19) Uani 0.399(15) d E 2
H3J4 H 0.0373 1.0078 0.4875 0.225 Uiso 0.399(15) calc E 2
H3J5 H 0.0743 0.9819 0.5209 0.225 Uiso 0.399(15) calc E 2
H3J6 H -0.0207 0.9821 0.5209 0.225 Uiso 0.399(15) calc E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A O1A 1.258(9) . ?
C1A O2A 1.262(9) . ?
C1A C2A 1.518(9) . ?
C2A C5A 1.473(11) . ?
C2A C4A 1.463(11) . ?
C2A C3A 1.492(10) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C6A O3A 1.244(8) . ?
C6A O4A 1.259(8) . ?
C6A C7A 1.522(10) . ?
C7A C8A 1.450(10) . ?
C7A C10A 1.488(11) . ?
C7A C9A 1.508(11) . ?
C8A H8A1 0.96 . ?
C8A H8A2 0.96 . ?
C8A H8A3 0.96 . ?
C9A H9A1 0.96 . ?
C9A H9A2 0.96 . ?
C9A H9A3 0.96 . ?
C10A H10A 0.96 . ?
C10A H10B 0.96 . ?
C10A H10C 0.96 . ?
C11A O5A 1.260(9) . ?
C11A O6A 1.269(9) . ?
C11A C12A 1.536(9) . ?
C12A C14A 1.508(9) . ?
C12A C15A 1.515(9) . ?
C12A C13A 1.521(9) . ?
C13A H13A 0.96 . ?
C13A H13B 0.96 . ?
C13A H13C 0.96 . ?
C14A H14A 0.96 . ?
C14A H14B 0.96 . ?
C14A H14C 0.96 . ?
C15A H15A 0.96 . ?
C15A H15B 0.96 . ?
C15A H15C 0.96 . ?
C16A O8A 1.267(8) . ?
C16A O7A 1.267(8) . ?
C16A C17A 1.519(9) . ?
C17A C18A 1.511(9) . ?
C17A C20A 1.512(9) . ?
C17A C19A 1.522(9) . ?
C18A H18A 0.96 . ?
C18A H18B 0.96 . ?
C18A H18C 0.96 . ?
C19A H19A 0.96 . ?
C19A H19B 0.96 . ?
C19A H19C 0.96 . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C21A O10A 1.249(8) . ?
C21A O9A 1.272(8) . ?
C21A C22A 1.530(10) . ?
C22A C25A 1.506(9) . ?
C22A C23A 1.506(9) . ?
C22A C24A 1.516(9) . ?
C23A H23A 0.96 . ?
C23A H23B 0.96 . ?
C23A H23C 0.96 . ?
C24A H24A 0.96 . ?
C24A H24B 0.96 . ?
C24A H24C 0.96 . ?
C25A H25A 0.96 . ?
C25A H25B 0.96 . ?
C25A H25C 0.96 . ?
C26A O12A 1.249(9) . ?
C26A O11A 1.256(9) . ?
C26A C27A 1.526(10) . ?
C27A C28A 1.492(11) . ?
C27A C30A 1.505(10) . ?
C27A C29A 1.503(10) . ?
C28A H28A 0.96 . ?
C28A H28B 0.96 . ?
C28A H28C 0.96 . ?
C29A H29A 0.96 . ?
C29A H29B 0.96 . ?
C29A H29C 0.96 . ?
C30A H30A 0.96 . ?
C30A H30B 0.96 . ?
C30A H30C 0.96 . ?
C31A O13A 1.239(9) . ?
C31A O14A 1.252(9) . ?
C31A C32A 1.530(9) . ?
C32A C35A 1.499(10) . ?
C32A C33A 1.510(8) . ?
C32A C34A 1.522(10) . ?
C33A H33A 0.96 . ?
C33A H33B 0.96 . ?
C33A H33C 0.96 . ?
C34A H34A 0.96 . ?
C34A H34B 0.96 . ?
C34A H34C 0.96 . ?
C35A H35A 0.96 . ?
C35A H35B 0.96 . ?
C35A H35C 0.96 . ?
C36A O15A 1.260(9) . ?
C36A O16A 1.259(9) . ?
C36A C37A 1.516(10) . ?
C37A C38A 1.501(9) . ?
C37A C39A 1.503(10) . ?
C37A C40A 1.520(10) . ?
C38A H38A 0.96 . ?
C38A H38B 0.96 . ?
C38A H38C 0.96 . ?
C39A H39A 0.96 . ?
C39A H39B 0.96 . ?
C39A H39C 0.96 . ?
C40A H40A 0.96 . ?
C40A H40B 0.96 . ?
C40A H40C 0.96 . ?
C41A O17A 1.248(9) . ?
C41A O18A 1.270(9) . ?
C41A C42A 1.508(10) . ?
C42A C44A 1.501(10) . ?
C42A C43A 1.519(10) . ?
C42A C45A 1.523(10) . ?
C43A H43A 0.96 . ?
C43A H43B 0.96 . ?
C43A H43C 0.96 . ?
C44A H44A 0.96 . ?
C44A H44B 0.96 . ?
C44A H44C 0.96 . ?
C45A H45A 0.96 . ?
C45A H45B 0.96 . ?
C45A H45C 0.96 . ?
C46A O20A 1.236(10) . ?
C46A O19A 1.249(9) . ?
C46A C47A 1.542(12) . ?
C47A C50A 1.495(10) . ?
C47A C48A 1.513(10) . ?
C47A C49A 1.527(11) . ?
C48A H48A 0.96 . ?
C48A H48B 0.96 . ?
C48A H48C 0.96 . ?
C49A H49A 0.96 . ?
C49A H49B 0.96 . ?
C49A H49C 0.96 . ?
C50A H50A 0.96 . ?
C50A H50B 0.96 . ?
C50A H50C 0.96 . ?
C51A O22A 1.233(9) . ?
C51A O21A 1.269(9) . ?
C51A C52A 1.528(10) . ?
C52A C54A 1.473(10) . ?
C52A C55A 1.500(9) . ?
C52A C53A 1.518(10) . ?
C53A H53A 0.96 . ?
C53A H53B 0.96 . ?
C53A H53C 0.96 . ?
C54A H54A 0.96 . ?
C54A H54B 0.96 . ?
C54A H54C 0.96 . ?
C55A H55A 0.96 . ?
C55A H55B 0.96 . ?
C55A H55C 0.96 . ?
C56A O24A 1.250(9) . ?
C56A O23A 1.276(10) . ?
C56A C57A 1.521(11) . ?
C57A C58A 1.503(9) . ?
C57A C59A 1.509(9) . ?
C57A C60A 1.520(10) . ?
C58A H58A 0.96 . ?
C58A H58B 0.96 . ?
C58A H58C 0.96 . ?
C59A H59A 0.96 . ?
C59A H59B 0.96 . ?
C59A H59C 0.96 . ?
C60A H60A 0.96 . ?
C60A H60B 0.96 . ?
C60A H60C 0.96 . ?
C61A O26A 1.243(8) . ?
C61A O25A 1.280(8) . ?
C61A C62A 1.531(9) . ?
C62A C65A 1.520(8) . ?
C62A C64A 1.522(8) . ?
C62A C63A 1.517(9) . ?
C63A H63A 0.96 . ?
C63A H63B 0.96 . ?
C63A H63C 0.96 . ?
C64A H64A 0.96 . ?
C64A H64B 0.96 . ?
C64A H64C 0.96 . ?
C65A H65A 0.96 . ?
C65A H65B 0.96 . ?
C65A H65C 0.96 . ?
C66A O28A 1.251(8) . ?
C66A O27A 1.264(8) . ?
C66A C67A 1.513(10) . ?
C67A C69A 1.475(10) . ?
C67A C70A 1.487(10) . ?
C67A C68A 1.568(11) . ?
C68A H68A 0.96 . ?
C68A H68B 0.96 . ?
C68A H68C 0.96 . ?
C69A H69A 0.96 . ?
C69A H69B 0.96 . ?
C69A H69C 0.96 . ?
C70A H70A 0.96 . ?
C70A H70B 0.96 . ?
C70A H70C 0.96 . ?
C71A O30A 1.250(8) . ?
C71A O29A 1.265(8) . ?
C71A C72A 1.535(9) . ?
C72A C74A 1.503(10) . ?
C72A C73A 1.499(9) . ?
C72A C75A 1.522(10) . ?
C73A H73A 0.96 . ?
C73A H73B 0.96 . ?
C73A H73C 0.96 . ?
C74A H74A 0.96 . ?
C74A H74B 0.96 . ?
C74A H74C 0.96 . ?
C75A H75A 0.96 . ?
C75A H75B 0.96 . ?
C75A H75C 0.96 . ?
C76A O31A 1.259(7) . ?
C76A O32A 1.261(8) . ?
C76A C77A 1.490(9) . ?
C77A C78A 1.322(10) . ?
C78A C79A 1.481(7) . ?
C79A C80A 1.39 . ?
C79A C84A 1.39 . ?
C80A C81A 1.39 . ?
C80A H80A 0.93 . ?
C81A N82A 1.39 . ?
C81A H81A 0.93 . ?
N82A C83A 1.39 . ?
N82A Cu1C 1.997(3) . ?
C83A C84A 1.39 . ?
C83A H83A 0.93 . ?
C84A H84A 0.93 . ?
C79B C80B 1.39 . ?
C79B C84B 1.39 . ?
C79B C78B 1.487(7) . ?
C80B C81B 1.39 . ?
C80B H80B 0.93 . ?
C81B N82B 1.39 . ?
C81B H81B 0.93 . ?
N82B C83B 1.39 . ?
N82B Cu1C 2.004(3) . ?
C83B C84B 1.39 . ?
C83B H83B 0.93 . ?
C84B H84B 0.93 . ?
C91A C92A 1.429(16) . ?
C91A H91A 0.96 . ?
C91A H91B 0.96 . ?
C91A H91C 0.96 . ?
C92A C93A 1.312(16) . ?
C92A H92A 0.97 . ?
C92A H92B 0.97 . ?
C93A N94A 1.385(13) . ?
C93A H93A 0.97 . ?
C93A H93B 0.97 . ?
C95A N94A 1.357(13) . ?
C95A C96A 1.442(16) . ?
C95A H95A 0.97 . ?
C95A H95B 0.97 . ?
C96A C97A 1.284(18) . ?
C96A H96A 0.97 . ?
C96A H96B 0.97 . ?
C97A H97A 0.96 . ?
C97A H97B 0.96 . ?
C97A H97C 0.96 . ?
C1B O1B 1.229(7) . ?
C1B O2B 1.272(8) . ?
C1B C2B 1.531(9) . ?
C2B C5B 1.454(11) . ?
C2B C3B 1.480(10) . ?
C2B C4B 1.492(11) . ?
C3B H3B1 0.96 . ?
C3B H3B2 0.96 . ?
C3B H3B3 0.96 . ?
C4B H4B1 0.96 . ?
C4B H4B2 0.96 . ?
C4B H4B3 0.96 . ?
C5B H5B1 0.96 . ?
C5B H5B2 0.96 . ?
C5B H5B3 0.96 . ?
C6B O3B 1.233(8) . ?
C6B O4B 1.276(8) . ?
C6B C7B 1.501(9) . ?
C7B C8B 1.439(10) . ?
C7B C10B 1.494(11) . ?
C7B C9B 1.498(12) . ?
C8B H8B1 0.96 . ?
C8B H8B2 0.96 . ?
C8B H8B3 0.96 . ?
C9B H9B1 0.96 . ?
C9B H9B2 0.96 . ?
C9B H9B3 0.96 . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
C11B O5B 1.246(8) . ?
C11B O6B 1.275(9) . ?
C11B C12B 1.540(9) . ?
C12B C15B 1.513(9) . ?
C12B C14B 1.519(8) . ?
C12B C13B 1.522(8) . ?
C13B H13D 0.96 . ?
C13B H13E 0.96 . ?
C13B H13F 0.96 . ?
C14B H14D 0.96 . ?
C14B H14E 0.96 . ?
C14B H14F 0.96 . ?
C15B H15D 0.96 . ?
C15B H15E 0.96 . ?
C15B H15F 0.96 . ?
C16B O7B 1.253(7) . ?
C16B O8B 1.264(8) . ?
C16B C17B 1.526(10) . ?
C17B C20B 1.507(9) . ?
C17B C19B 1.512(10) . ?
C17B C18B 1.529(10) . ?
C18B H18D 0.96 . ?
C18B H18E 0.96 . ?
C18B H18F 0.96 . ?
C19B H19D 0.96 . ?
C19B H19E 0.96 . ?
C19B H19F 0.96 . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C21B O10B 1.250(9) . ?
C21B O9B 1.278(9) . ?
C21B C22B 1.532(9) . ?
C22B C25B 1.508(9) . ?
C22B C24B 1.520(9) . ?
C22B C23B 1.527(10) . ?
C23B H23D 0.96 . ?
C23B H23E 0.96 . ?
C23B H23F 0.96 . ?
C24B H24D 0.96 . ?
C24B H24E 0.96 . ?
C24B H24F 0.96 . ?
C25B H25D 0.96 . ?
C25B H25E 0.96 . ?
C25B H25F 0.96 . ?
C26B O12B 1.235(9) . ?
C26B O11B 1.252(9) . ?
C26B C27B 1.542(9) . ?
C27B C30B 1.493(10) . ?
C27B C28B 1.501(10) . ?
C27B C29B 1.514(10) . ?
C28B H28D 0.96 . ?
C28B H28E 0.96 . ?
C28B H28F 0.96 . ?
C29B H29D 0.96 . ?
C29B H29E 0.96 . ?
C29B H29F 0.96 . ?
C30B H30D 0.96 . ?
C30B H30E 0.96 . ?
C30B H30F 0.96 . ?
C31B O13B 1.211(11) . ?
C31B O14B 1.299(13) . ?
C31B C32B 1.535(11) . ?
C32B C35B 1.484(12) . ?
C32B C33B 1.503(10) . ?
C32B C34B 1.514(12) . ?
C33B H33D 0.96 . ?
C33B H33E 0.96 . ?
C33B H33F 0.96 . ?
C34B H34D 0.96 . ?
C34B H34E 0.96 . ?
C34B H34F 0.96 . ?
C35B H35D 0.96 . ?
C35B H35E 0.96 . ?
C35B H35F 0.96 . ?
C36B O15B 1.241(9) . ?
C36B O16B 1.228(9) . ?
C36B C37B 1.531(10) . ?
C37B C39B 1.479(10) . ?
C37B C38B 1.475(10) . ?
C37B C40B 1.500(11) . ?
C38B H38D 0.96 . ?
C38B H38E 0.96 . ?
C38B H38F 0.96 . ?
C39B H39D 0.96 . ?
C39B H39E 0.96 . ?
C39B H39F 0.96 . ?
C40B H40D 0.96 . ?
C40B H40E 0.96 . ?
C40B H40F 0.96 . ?
C41B O18B 1.196(12) . ?
C41B O17B 1.194(12) . ?
C41B C42B 1.538(13) . ?
C42B C43B 1.500(11) . ?
C42B C45B 1.506(12) . ?
C42B C44B 1.523(13) . ?
C43B H43D 0.96 . ?
C43B H43E 0.96 . ?
C43B H43F 0.96 . ?
C44B H44D 0.96 . ?
C44B H44E 0.96 . ?
C44B H44F 0.96 . ?
C45B H45D 0.96 . ?
C45B H45E 0.96 . ?
C45B H45F 0.96 . ?
C46B O20B 1.232(11) . ?
C46B O19B 1.267(10) . ?
C46B C47B 1.506(13) . ?
C47B C50B 1.463(11) . ?
C47B C49B 1.505(12) . ?
C47B C48B 1.529(11) . ?
C48B H48D 0.96 . ?
C48B H48E 0.96 . ?
C48B H48F 0.96 . ?
C49B H49D 0.96 . ?
C49B H49E 0.96 . ?
C49B H49F 0.96 . ?
C50B H50D 0.96 . ?
C50B H50E 0.96 . ?
C50B H50F 0.96 . ?
C51B O22B 1.229(10) . ?
C51B O21B 1.230(11) . ?
C51B C52B 1.543(11) . ?
C52B C53B 1.468(11) . ?
C52B C54B 1.483(11) . ?
C52B C55B 1.476(11) . ?
C53B H53D 0.96 . ?
C53B H53E 0.96 . ?
C53B H53F 0.96 . ?
C54B H54D 0.96 . ?
C54B H54E 0.96 . ?
C54B H54F 0.96 . ?
C55B H55D 0.96 . ?
C55B H55E 0.96 . ?
C55B H55F 0.96 . ?
C56B O24B 1.224(11) . ?
C56B O23B 1.248(11) . ?
C56B C57B 1.529(12) . ?
C57B C58B 1.578(12) . ?
C57B C59B 1.473(10) . ?
C57B C60B 1.434(11) . ?
C58B H58D 0.96 . ?
C58B H58E 0.96 . ?
C58B H58F 0.96 . ?
C59B H59D 0.96 . ?
C59B H59E 0.96 . ?
C59B H59F 0.96 . ?
C60B H60D 0.96 . ?
C60B H60E 0.96 . ?
C60B H60F 0.96 . ?
C61B O26B 1.249(9) . ?
C61B O25B 1.270(10) . ?
C61B C62B 1.519(10) . ?
C62B C63B 1.497(9) . ?
C62B C64B 1.511(9) . ?
C62B C65B 1.530(9) . ?
C63B H63D 0.96 . ?
C63B H63E 0.96 . ?
C63B H63F 0.96 . ?
C64B H64D 0.96 . ?
C64B H64E 0.96 . ?
C64B H64F 0.96 . ?
C65B H65D 0.96 . ?
C65B H65E 0.96 . ?
C65B H65F 0.96 . ?
C66B O28B 1.253(9) . ?
C66B O27B 1.265(9) . ?
C66B C67B 1.504(10) . ?
C67B C69B 1.448(10) . ?
C67B C70B 1.485(11) . ?
C67B C68B 1.520(12) . ?
C68B H68D 0.96 . ?
C68B H68E 0.96 . ?
C68B H68F 0.96 . ?
C69B H69D 0.96 . ?
C69B H69E 0.96 . ?
C69B H69F 0.96 . ?
C70B H70D 0.96 . ?
C70B H70E 0.96 . ?
C70B H70F 0.96 . ?
C71B O29B 1.240(8) . ?
C71B O30B 1.257(8) . ?
C71B C72B 1.532(9) . ?
C72B C75B 1.513(9) . ?
C72B C74B 1.511(10) . ?
C72B C73B 1.513(10) . ?
C73B H73D 0.96 . ?
C73B H73E 0.96 . ?
C73B H73F 0.96 . ?
C74B H74D 0.96 . ?
C74B H74E 0.96 . ?
C74B H74F 0.96 . ?
C75B H75D 0.96 . ?
C75B H75E 0.96 . ?
C75B H75F 0.96 . ?
C76B O31B 1.257(7) . ?
C76B O32B 1.267(7) . ?
C76B C77B 1.483(9) . ?
C77B C78B 1.331(9) . ?
C91B C92B 1.371(17) . ?
C91B H91D 0.96 . ?
C91B H91E 0.96 . ?
C91B H91F 0.96 . ?
C92B C93B 1.293(17) . ?
C92B H92C 0.97 . ?
C92B H92D 0.97 . ?
C93B N94B 1.334(13) . ?
C93B H93C 0.97 . ?
C93B H93D 0.97 . ?
C95B N94B 1.335(13) . ?
C95B C96B 1.341(17) . ?
C95B H95C 0.97 . ?
C95B H95D 0.97 . ?
C96B C97B 1.347(17) . ?
C96B H96C 0.97 . ?
C96B H96D 0.97 . ?
C97B H97D 0.96 . ?
C97B H97E 0.96 . ?
C97B H97F 0.96 . ?
Cr1A F8A 1.975(3) . ?
Cr1A O1A 1.990(4) . ?
Cr1A O30A 1.998(5) . ?
Cr1A O32A 2.004(5) . ?
Cr1A O3A 2.005(5) . ?
Cr1A F1A 2.007(4) . ?
Cr2A F1A 1.880(4) . ?
Cr2A O2A 1.939(5) . ?
Cr2A F2A 1.946(4) . ?
Cr2A O4A 1.946(5) . ?
Cr2A O5A 1.962(5) . ?
Cr2A O7A 1.970(5) . ?
Cr3A F2A 1.909(4) . ?
Cr3A F3A 1.936(4) . ?
Cr3A O6A 1.941(5) . ?
Cr3A O8A 1.949(4) . ?
Cr3A O9A 1.959(5) . ?
Cr3A O11A 1.967(5) . ?
Cr4A F3A 1.922(4) . ?
Cr4A F4A 1.935(4) . ?
Cr4A O12A 1.947(5) . ?
Cr4A O15A 1.947(5) . ?
Cr4A O10A 1.952(5) . ?
Cr4A O13A 1.957(5) . ?
Cr5A F5A 1.918(4) . ?
Cr5A F4A 1.922(4) . ?
Cr5A O14A 1.942(5) . ?
Cr5A O19A 1.949(5) . ?
Cr5A O16A 1.955(5) . ?
Cr5A O17A 1.957(5) . ?
Cr6A F6A 1.894(4) . ?
Cr6A F5A 1.934(4) . ?
Cr6A O18A 1.938(5) . ?
Cr6A O23A 1.945(6) . ?
Cr6A O21A 1.954(5) . ?
Cr6A O20A 1.967(6) . ?
Cr7A F7A 1.897(4) . ?
Cr7A F6A 1.939(4) . ?
Cr7A O25A 1.946(5) . ?
Cr7A O22A 1.956(5) . ?
Cr7A O27A 1.959(4) . ?
Cr7A O24A 1.965(5) . ?
Cr8A F8A 1.911(7) . ?
Cr8A O29A 1.943(8) . ?
Cr8A F7A 1.983(8) . ?
Cr8A O28A 1.985(7) . ?
Cr8A O31A 1.995(7) . ?
Cr8A O26A 1.998(8) . ?
Cr1B O30B 1.979(8) . ?
Cr1B F8B 1.988(8) . ?
Cr1B O1B 1.998(9) . ?
Cr1B F1B 2.000(8) . ?
Cr1B O32B 2.001(8) . ?
Cr1B O3B 2.021(9) . ?
Cr2B F1B 1.881(3) . ?
Cr2B O4B 1.935(5) . ?
Cr2B O2B 1.937(5) . ?
Cr2B F2B 1.941(4) . ?
Cr2B O5B 1.974(4) . ?
Cr2B O7B 1.986(4) . ?
Cr3B F2B 1.902(3) . ?
Cr3B O6B 1.936(5) . ?
Cr3B F3B 1.940(4) . ?
Cr3B O9B 1.940(5) . ?
Cr3B O8B 1.954(5) . ?
Cr3B O11B 1.970(5) . ?
Cr4B F3B 1.922(4) . ?
Cr4B F4B 1.929(4) . ?
Cr4B O13B 1.940(5) . ?
Cr4B O10B 1.941(5) . ?
Cr4B O15B 1.945(5) . ?
Cr4B O12B 1.950(5) . ?
Cr5B F5B 1.895(4) . ?
Cr5B O14B 1.906(6) . ?
Cr5B F4B 1.933(4) . ?
Cr5B O19B 1.930(6) . ?
Cr5B O17B 1.969(8) . ?
Cr5B O16B 1.970(7) . ?
Cr6B F6B 1.906(4) . ?
Cr6B F5B 1.928(4) . ?
Cr6B O20B 1.944(7) . ?
Cr6B O18B 1.941(7) . ?
Cr6B O23B 1.938(7) . ?
Cr6B O21B 1.944(6) . ?
Cr7B F7B 1.892(4) . ?
Cr7B F6B 1.933(4) . ?
Cr7B O25B 1.943(5) . ?
Cr7B O27B 1.947(5) . ?
Cr7B O22B 1.961(6) . ?
Cr7B O24B 1.970(6) . ?
Cr8B F8B 1.930(3) . ?
Cr8B O29B 1.954(5) . ?
Cr8B F7B 1.979(4) . ?
Cr8B O31B 1.981(4) . ?
Cr8B O26B 1.987(4) . ?
Cr8B O28B 1.992(5) . ?
Cu1C O2CA 1.715(13) . ?
Cu1C O4C 1.953(15) . ?
Cu1C N1CA 2.278(9) . ?
Cu1C O7C 2.284(9) . ?
Cu1C O7CA 2.660(14) . ?
F7A Ni8A 1.979(10) . ?
F8A Ni8A 1.956(9) . ?
F1B Ni1B 1.991(8) . ?
F8B Ni1B 1.987(8) . ?
N94A H94A 0.97 . ?
N94A H94B 0.97 . ?
N94B H94C 0.97 . ?
N94B H94D 0.97 . ?
N1C O2C 1.165(14) . ?
N1C O3C 1.490(18) . ?
N2C O6C 1.221(15) . ?
N2C O4C 1.235(19) . ?
N2C O5C 1.258(15) . ?
N1CA O1CA 1.23(2) . ?
N1CA O2CA 1.34(2) . ?
Ni8A O29A 1.949(10) . ?
Ni8A O26A 1.953(10) . ?
Ni8A O31A 1.970(9) . ?
Ni8A O28A 2.008(9) . ?
Ni1B O30B 1.988(8) . ?
Ni1B O1B 1.998(8) . ?
Ni1B O32B 2.004(9) . ?
Ni1B O3B 2.018(9) . ?
O1D C2D 1.11(3) . ?
C1D C2D 1.28(3) . ?
C1D H1D1 0.96 . ?
C1D H1D2 0.96 . ?
C1D H1D3 0.96 . ?
C2D C3D 1.42(3) . ?
C3D H3D1 0.96 . ?
C3D H3D2 0.96 . ?
C3D H3D3 0.96 . ?
O1E C2E 1.26(2) . ?
C1E C2E 1.40(2) . ?
C1E H1E1 0.96 . ?
C1E H1E2 0.96 . ?
C1E H1E3 0.96 . ?
C2E C3E 1.42(2) . ?
C3E H3E1 0.96 . ?
C3E H3E2 0.96 . ?
C3E H3E3 0.96 . ?
O1F C2F 1.43(3) . ?
C1F C2F 1.37(3) . ?
C1F H1F1 0.96 . ?
C1F H1F2 0.96 . ?
C1F H1F3 0.96 . ?
C2F C3F 1.46(3) . ?
C3F H3F1 0.96 . ?
C3F H3F2 0.96 . ?
C3F H3F3 0.96 . ?
O1FA C2FA 1.23(3) . ?
C1FA C2FA 1.44(3) . ?
C1FA H1F4 0.96 . ?
C1FA H1F5 0.96 . ?
C1FA H1F6 0.96 . ?
C1G C2G 1.493(11) . ?
C1G H1G1 0.96 . ?
C1G H1G2 0.96 . ?
C1G H1G3 0.96 . ?
O1G C2G 1.200(9) . ?
C2G C3G 1.470(12) . ?
C3G H3G1 0.96 . ?
C3G H3G2 0.96 . ?
C3G H3G3 0.96 . ?
O1H C2H 1.25(4) . ?
C1H C2H 1.34(4) . ?
C1H H1H1 0.96 . ?
C1H H1H2 0.96 . ?
C1H H1H3 0.96 . ?
C2H C3H 1.51(5) . ?
C3H H3H1 0.96 . ?
C3H H3H2 0.96 . ?
C3H H3H3 0.96 . ?
O1HA C2HA 1.13(7) . ?
C2HA C3HA 1.63(7) . ?
C3HA H3H4 0.96 . ?
C3HA H3H5 0.96 . ?
C3HA H3H6 0.96 . ?
O1IA C2IA 1.246(18) . ?
C1IA C2IA 1.49(2) . ?
C1IA H1I1 0.96 . ?
C1IA H1I2 0.96 . ?
C1IA H1I3 0.96 . ?
C2IA C3IA 1.56(2) . ?
C3IA H3I1 0.96 . ?
C3IA H3I2 0.96 . ?
C3IA H3I3 0.96 . ?
O1I C2I 1.260(16) . ?
O1J C2J 1.25(2) . ?
C1J C2J 1.46(2) . ?
C1J H1J1 0.96 . ?
C1J H1J2 0.96 . ?
C1J H1J3 0.96 . ?
C2J C3J 1.56(3) . ?
C3J H3J1 0.96 . ?
C3J H3J2 0.96 . ?
C3J H3J3 0.96 . ?
O1JA C2JA 1.09(3) . ?
C2JA C3JA 1.48(3) . ?
C3JA H3J4 0.96 . ?
C3JA H3J5 0.96 . ?
C3JA H3J6 0.96 . ?

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
O1A C1A O2A 125.7(6) . . ?
O1A C1A C2A 118.1(7) . . ?
O2A C1A C2A 116.2(7) . . ?
C5A C2A C4A 111.6(9) . . ?
C5A C2A C3A 108.3(9) . . ?
C4A C2A C3A 108.9(9) . . ?
C5A C2A C1A 111.4(8) . . ?
C4A C2A C1A 109.9(8) . . ?
C3A C2A C1A 106.6(7) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O3A C6A O4A 125.7(6) . . ?
O3A C6A C7A 119.1(6) . . ?
O4A C6A C7A 115.2(6) . . ?
C8A C7A C10A 112.3(11) . . ?
C8A C7A C9A 110.8(13) . . ?
C10A C7A C9A 106.1(13) . . ?
C8A C7A C6A 112.2(8) . . ?
C10A C7A C6A 109.5(9) . . ?
C9A C7A C6A 105.5(8) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O5A C11A O6A 126.0(6) . . ?
O5A C11A C12A 117.6(6) . . ?
O6A C11A C12A 116.4(6) . . ?
C14A C12A C11A 106.2(6) . . ?
C14A C12A C15A 110.7(7) . . ?
C11A C12A C15A 110.4(6) . . ?
C14A C12A C13A 110.7(7) . . ?
C11A C12A C13A 107.7(6) . . ?
C15A C12A C13A 111.1(7) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O8A C16A O7A 124.6(6) . . ?
O8A C16A C17A 117.8(6) . . ?
O7A C16A C17A 117.6(6) . . ?
C18A C17A C16A 107.7(6) . . ?
C18A C17A C20A 111.4(7) . . ?
C16A C17A C20A 111.0(6) . . ?
C18A C17A C19A 109.3(7) . . ?
C16A C17A C19A 108.0(6) . . ?
C20A C17A C19A 109.4(7) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O10A C21A O9A 125.7(6) . . ?
O10A C21A C22A 117.6(6) . . ?
O9A C21A C22A 116.6(6) . . ?
C25A C22A C23A 109.8(7) . . ?
C25A C22A C24A 109.6(7) . . ?
C23A C22A C24A 110.6(8) . . ?
C25A C22A C21A 111.6(6) . . ?
C23A C22A C21A 108.0(6) . . ?
C24A C22A C21A 107.1(6) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O12A C26A O11A 125.2(7) . . ?
O12A C26A C27A 118.2(7) . . ?
O11A C26A C27A 116.7(7) . . ?
C28A C27A C30A 111.0(12) . . ?
C28A C27A C29A 110.8(11) . . ?
C30A C27A C29A 108.6(8) . . ?
C28A C27A C26A 104.9(7) . . ?
C30A C27A C26A 110.5(7) . . ?
C29A C27A C26A 111.0(7) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O13A C31A O14A 125.1(6) . . ?
O13A C31A C32A 119.0(7) . . ?
O14A C31A C32A 115.7(6) . . ?
C35A C32A C33A 111.7(7) . . ?
C35A C32A C31A 110.5(7) . . ?
C33A C32A C31A 108.8(6) . . ?
C35A C32A C34A 108.7(7) . . ?
C33A C32A C34A 110.3(7) . . ?
C31A C32A C34A 106.7(6) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O15A C36A O16A 124.5(6) . . ?
O15A C36A C37A 116.4(6) . . ?
O16A C36A C37A 119.1(7) . . ?
C38A C37A C39A 112.1(9) . . ?
C38A C37A C36A 110.1(7) . . ?
C39A C37A C36A 105.5(7) . . ?
C38A C37A C40A 111.0(8) . . ?
C39A C37A C40A 108.4(8) . . ?
C36A C37A C40A 109.6(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O17A C41A O18A 124.8(6) . . ?
O17A C41A C42A 117.0(7) . . ?
O18A C41A C42A 118.1(7) . . ?
C44A C42A C41A 107.3(7) . . ?
C44A C42A C43A 109.7(9) . . ?
C41A C42A C43A 111.4(7) . . ?
C44A C42A C45A 109.4(9) . . ?
C41A C42A C45A 107.9(7) . . ?
C43A C42A C45A 111.1(9) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O20A C46A O19A 125.9(7) . . ?
O20A C46A C47A 118.1(7) . . ?
O19A C46A C47A 116.0(7) . . ?
C50A C47A C48A 111.8(9) . . ?
C50A C47A C46A 111.5(8) . . ?
C48A C47A C46A 106.9(7) . . ?
C50A C47A C49A 110.8(11) . . ?
C48A C47A C49A 107.8(8) . . ?
C46A C47A C49A 107.9(8) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
O22A C51A O21A 124.7(7) . . ?
O22A C51A C52A 117.5(6) . . ?
O21A C51A C52A 117.7(6) . . ?
C54A C52A C55A 113.9(9) . . ?
C54A C52A C51A 105.6(7) . . ?
C55A C52A C51A 111.1(7) . . ?
C54A C52A C53A 107.6(10) . . ?
C55A C52A C53A 110.4(7) . . ?
C51A C52A C53A 107.9(7) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O24A C56A O23A 123.5(7) . . ?
O24A C56A C57A 118.7(7) . . ?
O23A C56A C57A 117.8(6) . . ?
C58A C57A C59A 111.9(8) . . ?
C58A C57A C56A 111.0(8) . . ?
C59A C57A C56A 107.9(7) . . ?
C58A C57A C60A 108.7(9) . . ?
C59A C57A C60A 109.5(8) . . ?
C56A C57A C60A 107.6(7) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
O26A C61A O25A 126.0(6) . . ?
O26A C61A C62A 117.1(5) . . ?
O25A C61A C62A 116.9(6) . . ?
C61A C62A C65A 111.3(5) . . ?
C61A C62A C64A 107.9(6) . . ?
C65A C62A C64A 110.6(6) . . ?
C61A C62A C63A 106.1(6) . . ?
C65A C62A C63A 110.8(6) . . ?
C64A C62A C63A 110.0(7) . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
O28A C66A O27A 125.0(6) . . ?
O28A C66A C67A 119.3(6) . . ?
O27A C66A C67A 115.7(6) . . ?
C69A C67A C70A 119.3(10) . . ?
C69A C67A C66A 112.2(7) . . ?
C70A C67A C66A 109.6(7) . . ?
C69A C67A C68A 104.4(10) . . ?
C70A C67A C68A 103.9(9) . . ?
C66A C67A C68A 106.0(7) . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67A C70A H70A 109.5 . . ?
C67A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C67A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
O30A C71A O29A 126.9(6) . . ?
O30A C71A C72A 118.8(6) . . ?
O29A C71A C72A 114.4(6) . . ?
C74A C72A C73A 110.7(7) . . ?
C74A C72A C71A 110.4(7) . . ?
C73A C72A C71A 108.8(6) . . ?
C74A C72A C75A 110.3(9) . . ?
C73A C72A C75A 108.8(9) . . ?
C71A C72A C75A 107.8(6) . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72A C75A H75A 109.5 . . ?
C72A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C72A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
O31A C76A O32A 126.2(6) . . ?
O31A C76A C77A 117.8(6) . . ?
O32A C76A C77A 116.0(6) . . ?
C78A C77A C76A 121.5(6) . . ?
C77A C78A C79A 126.0(6) . . ?
C80A C79A C84A 120 . . ?
C80A C79A C78A 122.6(4) . . ?
C84A C79A C78A 117.3(4) . . ?
C79A C80A C81A 120 . . ?
C79A C80A H80A 120 . . ?
C81A C80A H80A 120 . . ?
N82A C81A C80A 120 . . ?
N82A C81A H81A 120 . . ?
C80A C81A H81A 120 . . ?
C81A N82A C83A 120 . . ?
C81A N82A Cu1C 121.2(2) . . ?
C83A N82A Cu1C 118.6(2) . . ?
N82A C83A C84A 120 . . ?
N82A C83A H83A 120 . . ?
C84A C83A H83A 120 . . ?
C83A C84A C79A 120 . . ?
C83A C84A H84A 120 . . ?
C79A C84A H84A 120 . . ?
C80B C79B C84B 120 . . ?
C80B C79B C78B 122.4(4) . . ?
C84B C79B C78B 117.5(4) . . ?
C81B C80B C79B 120 . . ?
C81B C80B H80B 120 . . ?
C79B C80B H80B 120 . . ?
C80B C81B N82B 120 . . ?
C80B C81B H81B 120 . . ?
N82B C81B H81B 120 . . ?
C81B N82B C83B 120 . . ?
C81B N82B Cu1C 120.2(3) . . ?
C83B N82B Cu1C 119.7(2) . . ?
C84B C83B N82B 120 . . ?
C84B C83B H83B 120 . . ?
N82B C83B H83B 120 . . ?
C83B C84B C79B 120 . . ?
C83B C84B H84B 120 . . ?
C79B C84B H84B 120 . . ?
C92A C91A H91A 109.5 . . ?
C92A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C92A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C93A C92A C91A 130.2(12) . . ?
C93A C92A H92A 104.7 . . ?
C91A C92A H92A 104.7 . . ?
C93A C92A H92B 104.7 . . ?
C91A C92A H92B 104.7 . . ?
H92A C92A H92B 105.7 . . ?
C92A C93A N94A 129.4(10) . . ?
C92A C93A H93A 104.9 . . ?
N94A C93A H93A 104.9 . . ?
C92A C93A H93B 104.9 . . ?
N94A C93A H93B 104.9 . . ?
H93A C93A H93B 105.8 . . ?
N94A C95A C96A 123.4(10) . . ?
N94A C95A H95A 106.5 . . ?
C96A C95A H95A 106.5 . . ?
N94A C95A H95B 106.5 . . ?
C96A C95A H95B 106.5 . . ?
H95A C95A H95B 106.5 . . ?
C97A C96A C95A 121.8(16) . . ?
C97A C96A H96A 106.9 . . ?
C95A C96A H96A 106.9 . . ?
C97A C96A H96B 106.9 . . ?
C95A C96A H96B 106.9 . . ?
H96A C96A H96B 106.7 . . ?
C96A C97A H97A 109.5 . . ?
C96A C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
C96A C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
O1B C1B O2B 126.2(6) . . ?
O1B C1B C2B 117.5(6) . . ?
O2B C1B C2B 116.2(6) . . ?
C5B C2B C3B 112.3(12) . . ?
C5B C2B C4B 111.0(13) . . ?
C3B C2B C4B 105.4(10) . . ?
C5B C2B C1B 106.4(8) . . ?
C3B C2B C1B 112.3(7) . . ?
C4B C2B C1B 109.5(7) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2B C5B H5B1 109.5 . . ?
C2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O3B C6B O4B 124.4(6) . . ?
O3B C6B C7B 118.4(6) . . ?
O4B C6B C7B 117.2(5) . . ?
C8B C7B C10B 110.8(12) . . ?
C8B C7B C9B 114.1(13) . . ?
C10B C7B C9B 102.8(13) . . ?
C8B C7B C6B 113.6(7) . . ?
C10B C7B C6B 108.8(7) . . ?
C9B C7B C6B 106.2(8) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O5B C11B O6B 126.4(6) . . ?
O5B C11B C12B 118.3(6) . . ?
O6B C11B C12B 115.2(6) . . ?
C15B C12B C11B 110.0(5) . . ?
C15B C12B C14B 110.8(6) . . ?
C11B C12B C14B 106.3(6) . . ?
C15B C12B C13B 110.6(6) . . ?
C11B C12B C13B 108.3(6) . . ?
C14B C12B C13B 110.8(6) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O7B C16B O8B 125.9(6) . . ?
O7B C16B C17B 117.2(6) . . ?
O8B C16B C17B 116.8(6) . . ?
C20B C17B C19B 109.2(8) . . ?
C20B C17B C16B 110.7(7) . . ?
C19B C17B C16B 109.5(8) . . ?
C20B C17B C18B 111.8(9) . . ?
C19B C17B C18B 109.3(9) . . ?
C16B C17B C18B 106.4(7) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O10B C21B O9B 124.3(6) . . ?
O10B C21B C22B 119.9(6) . . ?
O9B C21B C22B 115.8(7) . . ?
C25B C22B C21B 109.6(7) . . ?
C25B C22B C24B 110.7(7) . . ?
C21B C22B C24B 108.2(6) . . ?
C25B C22B C23B 111.3(7) . . ?
C21B C22B C23B 108.2(6) . . ?
C24B C22B C23B 108.8(8) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O12B C26B O11B 126.2(6) . . ?
O12B C26B C27B 118.1(6) . . ?
O11B C26B C27B 115.7(7) . . ?
C30B C27B C28B 109.6(8) . . ?
C30B C27B C29B 108.8(9) . . ?
C28B C27B C29B 111.6(10) . . ?
C30B C27B C26B 111.9(7) . . ?
C28B C27B C26B 109.8(7) . . ?
C29B C27B C26B 105.0(6) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O13B C31B O14B 123.4(7) . . ?
O13B C31B C32B 122.7(9) . . ?
O14B C31B C32B 113.2(9) . . ?
C35B C32B C33B 110.1(11) . . ?
C35B C32B C31B 107.6(10) . . ?
C33B C32B C31B 110.2(7) . . ?
C35B C32B C34B 108.8(11) . . ?
C33B C32B C34B 112.6(10) . . ?
C31B C32B C34B 107.4(9) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O15B C36B O16B 125.6(7) . . ?
O15B C36B C37B 117.1(6) . . ?
O16B C36B C37B 117.3(7) . . ?
C39B C37B C38B 111.2(10) . . ?
C39B C37B C40B 108.5(13) . . ?
C38B C37B C40B 109.1(12) . . ?
C39B C37B C36B 105.8(8) . . ?
C38B C37B C36B 113.2(8) . . ?
C40B C37B C36B 109.0(8) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O18B C41B O17B 127.0(8) . . ?
O18B C41B C42B 118.1(10) . . ?
O17B C41B C42B 114.7(10) . . ?
C43B C42B C45B 114.2(12) . . ?
C43B C42B C41B 110.3(10) . . ?
C45B C42B C41B 111.0(11) . . ?
C43B C42B C44B 109.4(14) . . ?
C45B C42B C44B 106.1(14) . . ?
C41B C42B C44B 105.4(11) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O20B C46B O19B 122.9(8) . . ?
O20B C46B C47B 121.5(8) . . ?
O19B C46B C47B 115.3(8) . . ?
C50B C47B C46B 109.9(10) . . ?
C50B C47B C49B 112.2(13) . . ?
C46B C47B C49B 109.9(9) . . ?
C50B C47B C48B 111.2(11) . . ?
C46B C47B C48B 108.8(9) . . ?
C49B C47B C48B 104.6(10) . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O22B C51B O21B 125.4(8) . . ?
O22B C51B C52B 117.6(8) . . ?
O21B C51B C52B 117.0(8) . . ?
C53B C52B C54B 111.7(13) . . ?
C53B C52B C55B 112.9(13) . . ?
C54B C52B C55B 105.1(13) . . ?
C53B C52B C51B 111.1(9) . . ?
C54B C52B C51B 107.6(9) . . ?
C55B C52B C51B 108.1(8) . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O24B C56B O23B 125.4(8) . . ?
O24B C56B C57B 114.8(8) . . ?
O23B C56B C57B 119.7(8) . . ?
C58B C57B C59B 100.7(10) . . ?
C58B C57B C56B 109.4(10) . . ?
C59B C57B C56B 108.9(8) . . ?
C58B C57B C60B 103.5(12) . . ?
C59B C57B C60B 123.9(12) . . ?
C56B C57B C60B 109.4(8) . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
O26B C61B O25B 125.5(7) . . ?
O26B C61B C62B 117.0(7) . . ?
O25B C61B C62B 117.4(6) . . ?
C63B C62B C64B 108.8(8) . . ?
C63B C62B C61B 106.4(6) . . ?
C64B C62B C61B 109.0(7) . . ?
C63B C62B C65B 111.5(7) . . ?
C64B C62B C65B 110.0(7) . . ?
C61B C62B C65B 111.0(6) . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
O28B C66B O27B 125.2(7) . . ?
O28B C66B C67B 119.6(7) . . ?
O27B C66B C67B 115.2(6) . . ?
C69B C67B C70B 115.8(12) . . ?
C69B C67B C66B 111.0(7) . . ?
C70B C67B C66B 109.9(8) . . ?
C69B C67B C68B 110.7(13) . . ?
C70B C67B C68B 101.3(11) . . ?
C66B C67B C68B 107.5(9) . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67B C70B H70D 109.5 . . ?
C67B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C67B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
O29B C71B O30B 126.7(6) . . ?
O29B C71B C72B 115.1(6) . . ?
O30B C71B C72B 118.2(6) . . ?
C75B C72B C74B 109.4(8) . . ?
C75B C72B C71B 108.0(6) . . ?
C74B C72B C71B 108.8(7) . . ?
C75B C72B C73B 109.8(8) . . ?
C74B C72B C73B 110.5(7) . . ?
C71B C72B C73B 110.3(6) . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C72B C75B H75D 109.5 . . ?
C72B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C72B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
O31B C76B O32B 126.2(6) . . ?
O31B C76B C77B 118.1(5) . . ?
O32B C76B C77B 115.7(5) . . ?
C78B C77B C76B 120.9(6) . . ?
C77B C78B C79B 125.3(6) . . ?
C92B C91B H91D 109.5 . . ?
C92B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C92B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C93B C92B C91B 141.4(15) . . ?
C93B C92B H92C 101.7 . . ?
C91B C92B H92C 101.7 . . ?
C93B C92B H92D 101.7 . . ?
C91B C92B H92D 101.7 . . ?
H92C C92B H92D 104.7 . . ?
C92B C93B N94B 139.2(11) . . ?
C92B C93B H93C 102.3 . . ?
N94B C93B H93C 102.3 . . ?
C92B C93B H93D 102.3 . . ?
N94B C93B H93D 102.3 . . ?
H93C C93B H93D 104.8 . . ?
N94B C95B C96B 133.6(11) . . ?
N94B C95B H95C 103.8 . . ?
C96B C95B H95C 103.8 . . ?
N94B C95B H95D 103.8 . . ?
C96B C95B H95D 103.8 . . ?
H95C C95B H95D 105.4 . . ?
C95B C96B C97B 131.5(17) . . ?
C95B C96B H96C 104.4 . . ?
C97B C96B H96C 104.4 . . ?
C95B C96B H96D 104.4 . . ?
C97B C96B H96D 104.4 . . ?
H96C C96B H96D 105.6 . . ?
C96B C97B H97D 109.5 . . ?
C96B C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C96B C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
F8A Cr1A O1A 177.19(18) . . ?
F8A Cr1A O30A 94.02(17) . . ?
O1A Cr1A O30A 88.77(19) . . ?
F8A Cr1A O32A 89.07(16) . . ?
O1A Cr1A O32A 90.93(19) . . ?
O30A Cr1A O32A 95.64(19) . . ?
F8A Cr1A O3A 89.13(18) . . ?
O1A Cr1A O3A 90.7(2) . . ?
O30A Cr1A O3A 87.27(19) . . ?
O32A Cr1A O3A 176.68(19) . . ?
F8A Cr1A F1A 85.26(14) . . ?
O1A Cr1A F1A 91.95(17) . . ?
O30A Cr1A F1A 178.67(17) . . ?
O32A Cr1A F1A 85.47(17) . . ?
O3A Cr1A F1A 91.60(17) . . ?
F1A Cr2A O2A 93.78(18) . . ?
F1A Cr2A F2A 86.80(15) . . ?
O2A Cr2A F2A 179.4(2) . . ?
F1A Cr2A O4A 93.69(18) . . ?
O2A Cr2A O4A 91.5(2) . . ?
F2A Cr2A O4A 88.60(19) . . ?
F1A Cr2A O5A 179.08(19) . . ?
O2A Cr2A O5A 87.1(2) . . ?
F2A Cr2A O5A 92.30(18) . . ?
O4A Cr2A O5A 86.1(2) . . ?
F1A Cr2A O7A 91.06(18) . . ?
O2A Cr2A O7A 90.3(2) . . ?
F2A Cr2A O7A 89.57(18) . . ?
O4A Cr2A O7A 174.8(2) . . ?
O5A Cr2A O7A 89.1(2) . . ?
F2A Cr3A F3A 87.78(15) . . ?
F2A Cr3A O6A 91.19(19) . . ?
F3A Cr3A O6A 178.03(19) . . ?
F2A Cr3A O8A 91.74(18) . . ?
F3A Cr3A O8A 90.02(17) . . ?
O6A Cr3A O8A 91.7(2) . . ?
F2A Cr3A O9A 178.92(19) . . ?
F3A Cr3A O9A 93.30(18) . . ?
O6A Cr3A O9A 87.7(2) . . ?
O8A Cr3A O9A 88.4(2) . . ?
F2A Cr3A O11A 90.33(19) . . ?
F3A Cr3A O11A 90.43(18) . . ?
O6A Cr3A O11A 87.9(2) . . ?
O8A Cr3A O11A 177.9(2) . . ?
O9A Cr3A O11A 89.6(2) . . ?
F3A Cr4A F4A 89.85(15) . . ?
F3A Cr4A O12A 91.36(19) . . ?
F4A Cr4A O12A 90.76(19) . . ?
F3A Cr4A O15A 90.60(19) . . ?
F4A Cr4A O15A 90.81(18) . . ?
O12A Cr4A O15A 177.5(2) . . ?
F3A Cr4A O10A 91.92(19) . . ?
F4A Cr4A O10A 177.78(19) . . ?
O12A Cr4A O10A 90.5(2) . . ?
O15A Cr4A O10A 87.8(2) . . ?
F3A Cr4A O13A 177.5(2) . . ?
F4A Cr4A O13A 91.28(19) . . ?
O12A Cr4A O13A 86.4(2) . . ?
O15A Cr4A O13A 91.6(2) . . ?
O10A Cr4A O13A 87.0(2) . . ?
F5A Cr5A F4A 90.96(15) . . ?
F5A Cr5A O14A 176.5(2) . . ?
F4A Cr5A O14A 92.6(2) . . ?
F5A Cr5A O19A 91.87(19) . . ?
F4A Cr5A O19A 90.8(2) . . ?
O14A Cr5A O19A 88.4(2) . . ?
F5A Cr5A O16A 89.38(19) . . ?
F4A Cr5A O16A 90.05(18) . . ?
O14A Cr5A O16A 90.3(2) . . ?
O19A Cr5A O16A 178.5(2) . . ?
F5A Cr5A O17A 89.85(19) . . ?
F4A Cr5A O17A 178.2(2) . . ?
O14A Cr5A O17A 86.6(2) . . ?
O19A Cr5A O17A 90.9(3) . . ?
O16A Cr5A O17A 88.3(2) . . ?
F6A Cr6A F5A 88.28(15) . . ?
F6A Cr6A O18A 177.5(2) . . ?
F5A Cr6A O18A 93.9(2) . . ?
F6A Cr6A O23A 92.34(19) . . ?
F5A Cr6A O23A 89.7(2) . . ?
O18A Cr6A O23A 88.7(3) . . ?
F6A Cr6A O21A 90.7(2) . . ?
F5A Cr6A O21A 178.7(3) . . ?
O18A Cr6A O21A 87.0(2) . . ?
O23A Cr6A O21A 91.3(3) . . ?
F6A Cr6A O20A 90.2(2) . . ?
F5A Cr6A O20A 90.77(19) . . ?
O18A Cr6A O20A 88.7(3) . . ?
O23A Cr6A O20A 177.4(2) . . ?
O21A Cr6A O20A 88.3(3) . . ?
F7A Cr7A F6A 86.45(16) . . ?
F7A Cr7A O25A 92.91(18) . . ?
F6A Cr7A O25A 179.2(2) . . ?
F7A Cr7A O22A 178.79(18) . . ?
F6A Cr7A O22A 92.52(18) . . ?
O25A Cr7A O22A 88.1(2) . . ?
F7A Cr7A O27A 92.81(17) . . ?
F6A Cr7A O27A 88.71(18) . . ?
O25A Cr7A O27A 91.7(2) . . ?
O22A Cr7A O27A 87.8(2) . . ?
F7A Cr7A O24A 89.77(19) . . ?
F6A Cr7A O24A 90.3(2) . . ?
O25A Cr7A O24A 89.3(2) . . ?
O22A Cr7A O24A 89.6(2) . . ?
O27A Cr7A O24A 177.18(19) . . ?
F8A Cr8A O29A 92.6(4) . . ?
F8A Cr8A F7A 87.4(3) . . ?
O29A Cr8A F7A 179.0(4) . . ?
F8A Cr8A O28A 91.8(3) . . ?
O29A Cr8A O28A 90.2(3) . . ?
F7A Cr8A O28A 88.8(3) . . ?
F8A Cr8A O31A 92.6(3) . . ?
O29A Cr8A O31A 95.9(3) . . ?
F7A Cr8A O31A 85.1(3) . . ?
O28A Cr8A O31A 172.3(5) . . ?
F8A Cr8A O26A 179.0(4) . . ?
O29A Cr8A O26A 87.5(3) . . ?
F7A Cr8A O26A 92.5(4) . . ?
O28A Cr8A O26A 89.1(3) . . ?
O31A Cr8A O26A 86.4(3) . . ?
O30B Cr1B F8B 94.3(3) . . ?
O30B Cr1B O1B 88.6(4) . . ?
F8B Cr1B O1B 177.1(5) . . ?
O30B Cr1B F1B 177.8(5) . . ?
F8B Cr1B F1B 87.0(3) . . ?
O1B Cr1B F1B 90.2(3) . . ?
O30B Cr1B O32B 95.8(4) . . ?
F8B Cr1B O32B 88.9(4) . . ?
O1B Cr1B O32B 91.4(3) . . ?
F1B Cr1B O32B 86.0(3) . . ?
O30B Cr1B O3B 87.2(3) . . ?
F8B Cr1B O3B 88.3(3) . . ?
O1B Cr1B O3B 91.3(4) . . ?
F1B Cr1B O3B 91.0(4) . . ?
O32B Cr1B O3B 176.1(5) . . ?
F1B Cr2B O4B 94.12(17) . . ?
F1B Cr2B O2B 94.14(17) . . ?
O4B Cr2B O2B 91.1(2) . . ?
F1B Cr2B F2B 86.39(15) . . ?
O4B Cr2B F2B 88.57(19) . . ?
O2B Cr2B F2B 179.37(19) . . ?
F1B Cr2B O5B 178.55(18) . . ?
O4B Cr2B O5B 86.19(19) . . ?
O2B Cr2B O5B 87.27(19) . . ?
F2B Cr2B O5B 92.20(17) . . ?
F1B Cr2B O7B 91.29(17) . . ?
O4B Cr2B O7B 174.29(18) . . ?
O2B Cr2B O7B 90.4(2) . . ?
F2B Cr2B O7B 89.94(17) . . ?
O5B Cr2B O7B 88.36(19) . . ?
F2B Cr3B O6B 90.78(18) . . ?
F2B Cr3B F3B 87.25(15) . . ?
O6B Cr3B F3B 177.97(19) . . ?
F2B Cr3B O9B 178.4(2) . . ?
O6B Cr3B O9B 87.7(2) . . ?
F3B Cr3B O9B 94.30(19) . . ?
F2B Cr3B O8B 92.02(16) . . ?
O6B Cr3B O8B 91.6(2) . . ?
F3B Cr3B O8B 88.92(17) . . ?
O9B Cr3B O8B 88.3(2) . . ?
F2B Cr3B O11B 90.40(18) . . ?
O6B Cr3B O11B 88.8(2) . . ?
F3B Cr3B O11B 90.77(18) . . ?
O9B Cr3B O11B 89.3(2) . . ?
O8B Cr3B O11B 177.5(2) . . ?
F3B Cr4B F4B 89.07(15) . . ?
F3B Cr4B O13B 178.5(2) . . ?
F4B Cr4B O13B 91.6(2) . . ?
F3B Cr4B O10B 92.3(2) . . ?
F4B Cr4B O10B 178.3(2) . . ?
O13B Cr4B O10B 87.1(3) . . ?
F3B Cr4B O15B 89.84(19) . . ?
F4B Cr4B O15B 91.02(18) . . ?
O13B Cr4B O15B 91.5(2) . . ?
O10B Cr4B O15B 88.0(2) . . ?
F3B Cr4B O12B 91.33(19) . . ?
F4B Cr4B O12B 90.4(2) . . ?
O13B Cr4B O12B 87.3(2) . . ?
O10B Cr4B O12B 90.6(2) . . ?
O15B Cr4B O12B 178.1(2) . . ?
F5B Cr5B O14B 176.1(3) . . ?
F5B Cr5B F4B 91.37(16) . . ?
O14B Cr5B F4B 92.5(3) . . ?
F5B Cr5B O19B 91.3(2) . . ?
O14B Cr5B O19B 88.8(4) . . ?
F4B Cr5B O19B 90.9(3) . . ?
F5B Cr5B O17B 89.6(3) . . ?
O14B Cr5B O17B 86.5(3) . . ?
F4B Cr5B O17B 176.4(3) . . ?
O19B Cr5B O17B 92.5(4) . . ?
F5B Cr5B O16B 89.4(3) . . ?
O14B Cr5B O16B 90.5(4) . . ?
F4B Cr5B O16B 89.3(2) . . ?
O19B Cr5B O16B 179.3(3) . . ?
O17B Cr5B O16B 87.2(3) . . ?
F6B Cr6B F5B 88.76(16) . . ?
F6B Cr6B O20B 89.4(3) . . ?
F5B Cr6B O20B 90.5(2) . . ?
F6B Cr6B O18B 178.4(3) . . ?
F5B Cr6B O18B 92.8(3) . . ?
O20B Cr6B O18B 90.2(4) . . ?
F6B Cr6B O23B 92.4(2) . . ?
F5B Cr6B O23B 90.3(3) . . ?
O20B Cr6B O23B 178.0(3) . . ?
O18B Cr6B O23B 87.9(3) . . ?
F6B Cr6B O21B 91.4(3) . . ?
F5B Cr6B O21B 178.9(3) . . ?
O20B Cr6B O21B 88.4(3) . . ?
O18B Cr6B O21B 87.0(3) . . ?
O23B Cr6B O21B 90.8(4) . . ?
F7B Cr7B F6B 87.12(16) . . ?
F7B Cr7B O25B 92.5(2) . . ?
F6B Cr7B O25B 178.5(2) . . ?
F7B Cr7B O27B 92.71(18) . . ?
F6B Cr7B O27B 89.8(2) . . ?
O25B Cr7B O27B 91.6(3) . . ?
F7B Cr7B O22B 178.7(2) . . ?
F6B Cr7B O22B 91.8(2) . . ?
O25B Cr7B O22B 88.5(3) . . ?
O27B Cr7B O22B 88.1(2) . . ?
F7B Cr7B O24B 89.8(2) . . ?
F6B Cr7B O24B 91.4(2) . . ?
O25B Cr7B O24B 87.2(3) . . ?
O27B Cr7B O24B 177.3(3) . . ?
O22B Cr7B O24B 89.4(3) . . ?
F8B Cr8B O29B 92.58(18) . . ?
F8B Cr8B F7B 87.02(15) . . ?
O29B Cr8B F7B 178.34(18) . . ?
F8B Cr8B O31B 91.92(16) . . ?
O29B Cr8B O31B 95.79(19) . . ?
F7B Cr8B O31B 85.84(17) . . ?
F8B Cr8B O26B 178.87(18) . . ?
O29B Cr8B O26B 87.7(2) . . ?
F7B Cr8B O26B 92.77(18) . . ?
O31B Cr8B O26B 86.95(18) . . ?
F8B Cr8B O28B 91.43(17) . . ?
O29B Cr8B O28B 89.4(2) . . ?
F7B Cr8B O28B 89.04(19) . . ?
O31B Cr8B O28B 173.7(2) . . ?
O26B Cr8B O28B 89.68(19) . . ?
O2CA Cu1C O4C 144.6(8) . . ?
O2CA Cu1C N82A 90.9(5) . . ?
O4C Cu1C N82A 91.8(4) . . ?
O2CA Cu1C N82B 90.0(5) . . ?
O4C Cu1C N82B 90.5(4) . . ?
N82A Cu1C N82B 174.7(3) . . ?
O2CA Cu1C N1CA 35.9(7) . . ?
O4C Cu1C N1CA 179.2(4) . . ?
N82A Cu1C N1CA 88.8(3) . . ?
N82B Cu1C N1CA 88.8(3) . . ?
O4C Cu1C O7C 97.4(5) . . ?
N82A Cu1C O7C 93.0(3) . . ?
N82B Cu1C O7C 91.4(3) . . ?
O2CA Cu1C O7CA 84.7(8) . . ?
O4C Cu1C O7CA 59.9(6) . . ?
N82A Cu1C O7CA 94.3(3) . . ?
N82B Cu1C O7CA 91.0(3) . . ?
N1CA Cu1C O7CA 120.6(4) . . ?
Cr2A F1A Cr1A 122.05(17) . . ?
Cr3A F2A Cr2A 123.56(18) . . ?
Cr4A F3A Cr3A 123.7(2) . . ?
Cr5A F4A Cr4A 123.74(18) . . ?
Cr5A F5A Cr6A 122.85(17) . . ?
Cr6A F6A Cr7A 123.5(2) . . ?
Cr7A F7A Ni8A 120.8(3) . . ?
Cr7A F7A Cr8A 121.6(2) . . ?
Ni8A F7A Cr8A 1.5(4) . . ?
Cr8A F8A Ni8A 0.7(4) . . ?
Cr8A F8A Cr1A 119.8(2) . . ?
Ni8A F8A Cr1A 119.3(3) . . ?
Cr2B F1B Ni1B 122.5(3) . . ?
Cr2B F1B Cr1B 122.5(3) . . ?
Ni1B F1B Cr1B 0.1(5) . . ?
Cr3B F2B Cr2B 123.70(18) . . ?
Cr4B F3B Cr3B 122.62(17) . . ?
Cr4B F4B Cr5B 123.28(19) . . ?
Cr5B F5B Cr6B 123.75(18) . . ?
Cr6B F6B Cr7B 123.6(2) . . ?
Cr7B F7B Cr8B 122.35(19) . . ?
Cr8B F8B Ni1B 119.5(3) . . ?
Cr8B F8B Cr1B 119.2(3) . . ?
Ni1B F8B Cr1B 0.3(5) . . ?
C95A N94A C93A 131.6(8) . . ?
C95A N94A H94A 104.3 . . ?
C93A N94A H94A 104.3 . . ?
C95A N94A H94B 104.3 . . ?
C93A N94A H94B 104.3 . . ?
H94A N94A H94B 105.6 . . ?
C95B N94B C93B 141.5(10) . . ?
C95B N94B H94C 101.6 . . ?
C93B N94B H94C 101.6 . . ?
C95B N94B H94D 101.6 . . ?
C93B N94B H94D 101.6 . . ?
H94C N94B H94D 104.6 . . ?
O2C N1C O3C 116.0(14) . . ?
O6C N2C O4C 118.1(17) . . ?
O6C N2C O5C 119.1(19) . . ?
O4C N2C O5C 122.8(13) . . ?
O1CA N1CA O2CA 110.6(18) . . ?
O1CA N1CA Cu1C 159.0(17) . . ?
O2CA N1CA Cu1C 48.5(7) . . ?
O29A Ni8A O26A 88.6(4) . . ?
O29A Ni8A F8A 91.1(4) . . ?
O26A Ni8A F8A 179.5(5) . . ?
O29A Ni8A O31A 96.6(4) . . ?
O26A Ni8A O31A 88.4(4) . . ?
F8A Ni8A O31A 92.0(4) . . ?
O29A Ni8A F7A 176.5(6) . . ?
O26A Ni8A F7A 94.0(4) . . ?
F8A Ni8A F7A 86.3(4) . . ?
O31A Ni8A F7A 85.9(4) . . ?
O29A Ni8A O28A 89.3(4) . . ?
O26A Ni8A O28A 89.8(4) . . ?
F8A Ni8A O28A 89.9(4) . . ?
O31A Ni8A O28A 173.7(6) . . ?
F7A Ni8A O28A 88.3(4) . . ?
O30B Ni1B F8B 94.0(4) . . ?
O30B Ni1B F1B 178.0(5) . . ?
F8B Ni1B F1B 87.3(3) . . ?
O30B Ni1B O1B 88.3(3) . . ?
F8B Ni1B O1B 177.7(5) . . ?
F1B Ni1B O1B 90.4(3) . . ?
O30B Ni1B O32B 95.4(4) . . ?
F8B Ni1B O32B 88.9(3) . . ?
F1B Ni1B O32B 86.2(3) . . ?
O1B Ni1B O32B 91.3(3) . . ?
O30B Ni1B O3B 87.0(3) . . ?
F8B Ni1B O3B 88.4(3) . . ?
F1B Ni1B O3B 91.4(4) . . ?
O1B Ni1B O3B 91.3(4) . . ?
O32B Ni1B O3B 176.4(4) . . ?
C1A O1A Cr1A 132.6(4) . . ?
C1A O2A Cr2A 134.8(4) . . ?
C6A O3A Cr1A 134.0(4) . . ?
C6A O4A Cr2A 134.9(5) . . ?
C11A O5A Cr2A 133.8(5) . . ?
C11A O6A Cr3A 128.7(5) . . ?
C16A O7A Cr2A 128.5(5) . . ?
C16A O8A Cr3A 136.7(4) . . ?
C21A O9A Cr3A 134.3(5) . . ?
C21A O10A Cr4A 132.3(4) . . ?
C26A O11A Cr3A 130.3(5) . . ?
C26A O12A Cr4A 137.1(5) . . ?
C31A O13A Cr4A 132.1(5) . . ?
C31A O14A Cr5A 135.2(5) . . ?
C36A O15A Cr4A 137.1(4) . . ?
C36A O16A Cr5A 131.0(5) . . ?
C41A O17A Cr5A 131.2(5) . . ?
C41A O18A Cr6A 133.7(5) . . ?
C46A O19A Cr5A 136.6(5) . . ?
C46A O20A Cr6A 129.0(5) . . ?
C51A O21A Cr6A 129.3(5) . . ?
C51A O22A Cr7A 136.0(5) . . ?
C56A O23A Cr6A 136.9(5) . . ?
C56A O24A Cr7A 130.4(5) . . ?
C61A O25A Cr7A 127.0(4) . . ?
C61A O26A Ni8A 133.8(5) . . ?
C61A O26A Cr8A 134.1(5) . . ?
Ni8A O26A Cr8A 0.7(4) . . ?
C66A O27A Cr7A 135.2(4) . . ?
C66A O28A Cr8A 128.6(5) . . ?
C66A O28A Ni8A 127.5(5) . . ?
Cr8A O28A Ni8A 1.3(4) . . ?
C71A O29A Cr8A 128.9(5) . . ?
C71A O29A Ni8A 129.4(5) . . ?
Cr8A O29A Ni8A 1.5(4) . . ?
C71A O30A Cr1A 130.6(4) . . ?
C76A O31A Ni8A 130.8(5) . . ?
C76A O31A Cr8A 129.6(4) . . ?
Ni8A O31A Cr8A 1.3(4) . . ?
C76A O32A Cr1A 127.6(4) . . ?
C1B O1B Cr1B 135.5(5) . . ?
C1B O1B Ni1B 135.3(5) . . ?
Cr1B O1B Ni1B 0.3(5) . . ?
C1B O2B Cr2B 131.3(4) . . ?
C6B O3B Ni1B 133.5(5) . . ?
C6B O3B Cr1B 133.7(5) . . ?
Ni1B O3B Cr1B 0.3(5) . . ?
C6B O4B Cr2B 136.5(4) . . ?
C11B O5B Cr2B 132.5(5) . . ?
C11B O6B Cr3B 128.2(4) . . ?
C16B O7B Cr2B 127.9(4) . . ?
C16B O8B Cr3B 135.6(4) . . ?
C21B O9B Cr3B 134.7(5) . . ?
C21B O10B Cr4B 133.4(5) . . ?
C26B O11B Cr3B 129.5(5) . . ?
C26B O12B Cr4B 136.9(5) . . ?
C31B O13B Cr4B 134.0(6) . . ?
C31B O14B Cr5B 135.4(6) . . ?
C36B O15B Cr4B 136.4(5) . . ?
C36B O16B Cr5B 131.2(6) . . ?
C41B O17B Cr5B 133.8(7) . . ?
C41B O18B Cr6B 134.4(6) . . ?
C46B O19B Cr5B 136.9(6) . . ?
C46B O20B Cr6B 135.1(6) . . ?
C51B O21B Cr6B 135.0(6) . . ?
C51B O22B Cr7B 135.0(6) . . ?
C56B O23B Cr6B 135.3(6) . . ?
C56B O24B Cr7B 133.7(6) . . ?
C61B O25B Cr7B 129.9(5) . . ?
C61B O26B Cr8B 133.8(5) . . ?
C66B O27B Cr7B 136.1(4) . . ?
C66B O28B Cr8B 128.8(5) . . ?
C71B O29B Cr8B 129.7(4) . . ?
C71B O30B Cr1B 131.8(5) . . ?
C71B O30B Ni1B 131.8(5) . . ?
Cr1B O30B Ni1B 0.1(5) . . ?
C76B O31B Cr8B 132.1(4) . . ?
C76B O32B Cr1B 127.7(4) . . ?
C76B O32B Ni1B 127.8(4) . . ?
Cr1B O32B Ni1B 0.3(5) . . ?
N2C O4C Cu1C 110.4(8) . . ?
N1CA O2CA Cu1C 95.6(11) . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O1D C2D C1D 125(2) . . ?
O1D C2D C3D 120(3) . . ?
C1D C2D C3D 115(2) . . ?
C2D C3D H3D1 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
C2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O1E C2E C1E 120.3(14) . . ?
O1E C2E C3E 118.0(16) . . ?
C1E C2E C3E 121.7(15) . . ?
C2E C3E H3E1 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 109.5 . . ?
C2E C3E H3E3 109.5 . . ?
H3E1 C3E H3E3 109.5 . . ?
H3E2 C3E H3E3 109.5 . . ?
C2F C1F H1F1 109.5 . . ?
C2F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
C2F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
C1F C2F O1F 113(3) . . ?
C1F C2F C3F 131(2) . . ?
O1F C2F C3F 112(2) . . ?
C2F C3F H3F1 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 109.5 . . ?
C2F C3F H3F3 109.5 . . ?
H3F1 C3F H3F3 109.5 . . ?
H3F2 C3F H3F3 109.5 . . ?
C2FA C1FA H1F4 109.5 . . ?
C2FA C1FA H1F5 109.5 . . ?
H1F4 C1FA H1F5 109.5 . . ?
C2FA C1FA H1F6 109.5 . . ?
H1F4 C1FA H1F6 109.5 . . ?
H1F5 C1FA H1F6 109.5 . . ?
O1FA C2FA C1FA 122(2) . . ?
C2G C1G H1G1 109.5 . . ?
C2G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
C2G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
O1G C2G C3G 121.7(8) . . ?
O1G C2G C1G 120.5(8) . . ?
C3G C2G C1G 117.8(7) . . ?
C2G C3G H3G1 109.5 . . ?
C2G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
C2G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
O1H C2H C1H 125(3) . . ?
O1H C2H C3H 121(4) . . ?
C1H C2H C3H 112(3) . . ?
C2H C3H H3H1 109.5 . . ?
C2H C3H H3H2 109.5 . . ?
H3H1 C3H H3H2 109.5 . . ?
C2H C3H H3H3 109.5 . . ?
H3H1 C3H H3H3 109.5 . . ?
H3H2 C3H H3H3 109.5 . . ?
O1HA C2HA C3HA 131(7) . . ?
C2HA C3HA H3H4 109.4 . . ?
C2HA C3HA H3H5 109.5 . . ?
H3H4 C3HA H3H5 109.5 . . ?
C2HA C3HA H3H6 109.5 . . ?
H3H4 C3HA H3H6 109.5 . . ?
H3H5 C3HA H3H6 109.5 . . ?
C2IA C1IA H1I1 109.5 . . ?
C2IA C1IA H1I2 109.5 . . ?
H1I1 C1IA H1I2 109.5 . . ?
C2IA C1IA H1I3 109.5 . . ?
H1I1 C1IA H1I3 109.5 . . ?
H1I2 C1IA H1I3 109.5 . . ?
O1IA C2IA C1IA 128(2) . . ?
O1IA C2IA C3IA 130(2) . . ?
C1IA C2IA C3IA 102.2(16) . . ?
C2IA C3IA H3I1 109.5 . . ?
C2IA C3IA H3I2 109.5 . . ?
H3I1 C3IA H3I2 109.5 . . ?
C2IA C3IA H3I3 109.5 . . ?
H3I1 C3IA H3I3 109.5 . . ?
H3I2 C3IA H3I3 109.5 . . ?
C2J C1J H1J1 109.5 . . ?
C2J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
C2J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?
O1J C2J C1J 123.6(16) . . ?
O1J C2J C3J 122.8(18) . . ?
C1J C2J C3J 113.6(15) . . ?
C2J C3J H3J1 109.5 . . ?
C2J C3J H3J2 109.5 . . ?
H3J1 C3J H3J2 109.5 . . ?
C2J C3J H3J3 109.5 . . ?
H3J1 C3J H3J3 109.5 . . ?
H3J2 C3J H3J3 109.5 . . ?
O1JA C2JA C3JA 120(3) . . ?
C2JA C3JA H3J4 109.5 . . ?
C2JA C3JA H3J5 109.5 . . ?
H3J4 C3JA H3J5 109.5 . . ?
C2JA C3JA H3J6 109.5 . . ?
H3J4 C3JA H3J6 109.5 . . ?
H3J5 C3JA H3J6 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/MeCN'
####################################################################### 
# 
# 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_gt413b_08
_database_code_depnum_ccdc_archive 'CCDC 1424327'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-08T09:55:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Cu(hfac)2]'
_chemical_formula_sum            'C184 H312 Cr14 Cu F28 N4 Ni2 O68 '
_chemical_formula_weight         5109.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4384(6)
_cell_length_b                   16.7162(6)
_cell_length_c                   26.8666(12)
_cell_angle_alpha                99.150(3)
_cell_angle_beta                 98.927(3)
_cell_angle_gamma                112.035(2)
_cell_volume                     6567.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2661.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_number            52091
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_full        28.2
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_reflns_number_total             24212
_reflns_number_gt                16431
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1029P)²+5.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_number_reflns         24212
_refine_ls_number_parameters     1358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2328 0.7369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.133 1.4803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0998(4) 0.5910(4) 0.34839(19) 0.0490(14) Uani 1 1 d . . .
C2 C 0.0311(5) 0.6337(5) 0.3531(3) 0.0715(19) Uani 1 1 d . . .
C3 C -0.0017(8) 0.6409(9) 0.2980(3) 0.180(6) Uani 1 1 d . . .
H3A H -0.0327 0.5813 0.275 0.27 Uiso 1 1 calc R . .
H3B H 0.0502 0.6761 0.2855 0.27 Uiso 1 1 calc R . .
H3C H -0.0435 0.67 0.2984 0.27 Uiso 1 1 calc R . .
C4 C 0.0772(5) 0.7246(5) 0.3872(3) 0.082(2) Uani 1 1 d . . .
H4A H 0.0971 0.721 0.4228 0.124 Uiso 1 1 calc R . .
H4B H 0.0352 0.7536 0.3864 0.124 Uiso 1 1 calc R . .
H4C H 0.1296 0.7591 0.375 0.124 Uiso 1 1 calc R . .
C5 C -0.0439(6) 0.5780(6) 0.3747(5) 0.161(6) Uani 1 1 d . . .
H5A H -0.0752 0.5184 0.3516 0.241 Uiso 1 1 calc R . .
H5B H -0.0867 0.6056 0.3773 0.241 Uiso 1 1 calc R . .
H5C H -0.0187 0.5736 0.4092 0.241 Uiso 1 1 calc R . .
C6 C 0.2822(4) 0.5521(4) 0.42540(17) 0.0443(12) Uani 1 1 d . . .
C7 C 0.3281(5) 0.5655(5) 0.4817(2) 0.074(2) Uani 1 1 d . . .
C8 C 0.3314(8) 0.4792(6) 0.4891(4) 0.180(7) Uani 1 1 d . . .
H8A H 0.3691 0.4639 0.4678 0.27 Uiso 1 1 calc R . .
H8B H 0.2702 0.432 0.4786 0.27 Uiso 1 1 calc R . .
H8C H 0.3571 0.4855 0.5257 0.27 Uiso 1 1 calc R . .
C9 C 0.2738(11) 0.5847(14) 0.5139(3) 0.288(12) Uani 1 1 d . . .
H9A H 0.2125 0.5375 0.5029 0.433 Uiso 1 1 calc R . .
H9B H 0.2715 0.6416 0.5111 0.433 Uiso 1 1 calc R . .
H9C H 0.2998 0.5883 0.55 0.433 Uiso 1 1 calc R . .
C10 C 0.4214(7) 0.6343(6) 0.4949(3) 0.174(7) Uani 1 1 d . . .
H10A H 0.4545 0.619 0.4704 0.261 Uiso 1 1 calc R . .
H10B H 0.4514 0.6375 0.5302 0.261 Uiso 1 1 calc R . .
H10C H 0.4203 0.6919 0.4931 0.261 Uiso 1 1 calc R . .
C11 C 0.0238(5) 0.2954(6) 0.3976(3) 0.082(2) Uani 1 1 d . . .
C12 C -0.0292(9) 0.2818(8) 0.4392(4) 0.127(4) Uani 1 1 d . . .
C13 C -0.1163(11) 0.2013(11) 0.4148(7) 0.238(10) Uani 1 1 d . . .
H13A H -0.1535 0.1894 0.4402 0.357 Uiso 1 1 calc R . .
H13B H -0.1029 0.1498 0.4034 0.357 Uiso 1 1 calc R . .
H13C H -0.149 0.2123 0.3848 0.357 Uiso 1 1 calc R . .
C14 C 0.0225(11) 0.2619(11) 0.4835(5) 0.213(9) Uani 1 1 d . . .
H14A H 0.0789 0.3141 0.5 0.319 Uiso 1 1 calc R . .
H14B H 0.0361 0.2114 0.4703 0.319 Uiso 1 1 calc R . .
H14C H -0.014 0.2474 0.509 0.319 Uiso 1 1 calc R . .
C15 C -0.0533(8) 0.3586(8) 0.4552(4) 0.158(5) Uani 1 1 d . . .
H15A H 0.0013 0.4107 0.4746 0.238 Uiso 1 1 calc R . .
H15B H -0.0965 0.3433 0.4772 0.238 Uiso 1 1 calc R . .
H15C H -0.0805 0.372 0.4242 0.238 Uiso 1 1 calc R . .
C16 C -0.0071(4) 0.2733(5) 0.2595(2) 0.0614(16) Uani 1 1 d . . .
C17 C -0.0875(5) 0.2465(6) 0.2134(4) 0.110(3) Uani 1 1 d . . .
C18 C -0.1376(12) 0.1448(8) 0.2031(9) 0.39(2) Uani 1 1 d . . .
H18A H -0.1907 0.1238 0.1743 0.586 Uiso 1 1 calc R . .
H18B H -0.1566 0.129 0.2343 0.586 Uiso 1 1 calc R . .
H18C H -0.0972 0.117 0.1942 0.586 Uiso 1 1 calc R . .
C19 C -0.1541(6) 0.2752(8) 0.2341(5) 0.169(6) Uani 1 1 d . . .
H19A H -0.2081 0.2576 0.2063 0.254 Uiso 1 1 calc R . .
H19B H -0.127 0.3399 0.2471 0.254 Uiso 1 1 calc R . .
H19C H -0.1707 0.2469 0.2624 0.254 Uiso 1 1 calc R . .
C20 C -0.0636(8) 0.2868(18) 0.1734(4) 0.362(19) Uani 1 1 d . . .
H20A H -0.1169 0.2667 0.1447 0.542 Uiso 1 1 calc R . .
H20B H -0.0173 0.2708 0.1612 0.542 Uiso 1 1 calc R . .
H20C H -0.0398 0.3514 0.186 0.542 Uiso 1 1 calc R . .
C21 C 0.0238(4) 0.0168(4) 0.2897(3) 0.0676(18) Uani 1 1 d . . .
C22 C -0.0533(5) -0.0697(6) 0.2888(5) 0.111(4) Uani 1 1 d . . .
C23 C -0.0779(9) -0.1317(8) 0.2367(8) 0.277(13) Uani 1 1 d . . .
H23A H -0.0257 -0.1437 0.2309 0.415 Uiso 1 1 calc R . .
H23B H -0.0957 -0.1044 0.2097 0.415 Uiso 1 1 calc R . .
H23C H -0.1283 -0.1875 0.2355 0.415 Uiso 1 1 calc R . .
C24 C -0.0171(6) -0.1072(9) 0.3289(8) 0.272(12) Uani 1 1 d . . .
H24A H 0.0368 -0.1139 0.3214 0.408 Uiso 1 1 calc R . .
H24B H -0.063 -0.1654 0.3286 0.408 Uiso 1 1 calc R . .
H24C H -0.0012 -0.0671 0.3631 0.408 Uiso 1 1 calc R . .
C25 C -0.1352(5) -0.0568(7) 0.2938(5) 0.149(5) Uani 1 1 d . . .
H25A H -0.1235 -0.0159 0.3272 0.223 Uiso 1 1 calc R . .
H25B H -0.184 -0.114 0.2921 0.223 Uiso 1 1 calc R . .
H25C H -0.1528 -0.0317 0.2655 0.223 Uiso 1 1 calc R . .
C26 C 0.2420(4) 0.1552(3) 0.37353(19) 0.0466(13) Uani 1 1 d . . .
C27 C 0.2906(5) 0.1453(5) 0.4240(2) 0.0708(19) Uani 1 1 d . . .
C28 C 0.2294(7) 0.0560(9) 0.4301(5) 0.223(9) Uani 1 1 d . . .
H28A H 0.2191 0.0101 0.3993 0.334 Uiso 1 1 calc R . .
H28B H 0.1716 0.0569 0.4343 0.334 Uiso 1 1 calc R . .
H28C H 0.2578 0.0428 0.4608 0.334 Uiso 1 1 calc R . .
C29 C 0.3086(9) 0.2191(7) 0.4683(3) 0.165(6) Uani 1 1 d . . .
H29A H 0.3394 0.21 0.4997 0.247 Uiso 1 1 calc R . .
H29B H 0.2513 0.221 0.473 0.247 Uiso 1 1 calc R . .
H29C H 0.3469 0.2753 0.4614 0.247 Uiso 1 1 calc R . .
C30 C 0.3790(6) 0.1402(7) 0.4171(3) 0.127(4) Uani 1 1 d . . .
H30A H 0.3664 0.0903 0.3881 0.19 Uiso 1 1 calc R . .
H30B H 0.409 0.1314 0.449 0.19 Uiso 1 1 calc R . .
H30C H 0.4183 0.1957 0.4099 0.19 Uiso 1 1 calc R . .
C31 C 0.2761(3) -0.0258(3) 0.22058(16) 0.0353(10) Uani 1 1 d . . .
C32 C 0.2727(4) -0.1198(3) 0.2143(2) 0.0475(13) Uani 1 1 d . . .
C33 C 0.2171(7) -0.1698(4) 0.1583(3) 0.124(4) Uani 1 1 d . . .
H33A H 0.2476 -0.14 0.1336 0.186 Uiso 1 1 calc R . .
H33B H 0.1568 -0.1698 0.1541 0.186 Uiso 1 1 calc R . .
H33C H 0.2117 -0.2311 0.1519 0.186 Uiso 1 1 calc R . .
C34 C 0.3664(5) -0.1167(5) 0.2189(3) 0.091(3) Uani 1 1 d . . .
H34A H 0.3941 -0.0864 0.1936 0.136 Uiso 1 1 calc R . .
H34B H 0.363 -0.1774 0.2122 0.136 Uiso 1 1 calc R . .
H34C H 0.403 -0.0843 0.254 0.136 Uiso 1 1 calc R . .
C35 C 0.2268(6) -0.1651(5) 0.2521(3) 0.092(3) Uani 1 1 d . . .
H35A H 0.2253 -0.2251 0.2472 0.138 Uiso 1 1 calc R . .
H35B H 0.165 -0.1689 0.2465 0.138 Uiso 1 1 calc R . .
H35C H 0.26 -0.1311 0.2875 0.138 Uiso 1 1 calc R . .
C36 C 0.1695(4) 0.0804(3) 0.14577(18) 0.0439(13) Uani 1 1 d . . .
C37 C 0.1003(4) 0.0408(4) 0.0937(2) 0.0570(16) Uani 1 1 d . . .
C38 C 0.1104(7) 0.1101(5) 0.0627(3) 0.134(5) Uani 1 1 d . . .
H38A H 0.0657 0.0837 0.0295 0.2 Uiso 1 1 calc R . .
H38B H 0.1713 0.1322 0.0564 0.2 Uiso 1 1 calc R . .
H38C H 0.101 0.1594 0.0821 0.2 Uiso 1 1 calc R . .
C39 C 0.1195(4) -0.0340(4) 0.0663(2) 0.0664(18) Uani 1 1 d . . .
H39A H 0.0767 -0.0623 0.0324 0.1 Uiso 1 1 calc R . .
H39B H 0.113 -0.0779 0.0873 0.1 Uiso 1 1 calc R . .
H39C H 0.1812 -0.0103 0.0614 0.1 Uiso 1 1 calc R . .
C40 C 0.0051(5) 0.0049(7) 0.1018(3) 0.116(3) Uani 1 1 d . . .
H40A H -0.0384 -0.0204 0.0681 0.174 Uiso 1 1 calc R . .
H40B H -0.0056 0.0533 0.1215 0.174 Uiso 1 1 calc R . .
H40C H -0.0023 -0.0413 0.1213 0.174 Uiso 1 1 calc R . .
C41 C 0.4859(4) 0.1590(3) 0.12731(19) 0.0449(12) Uani 1 1 d . . .
C42 C 0.5144(5) 0.1077(4) 0.0861(2) 0.0709(19) Uani 1 1 d . . .
C43 C 0.5355(12) 0.1598(8) 0.0461(4) 0.209(8) Uani 1 1 d . . .
H43A H 0.5727 0.2224 0.0632 0.314 Uiso 1 1 calc R . .
H43B H 0.4791 0.1544 0.0243 0.314 Uiso 1 1 calc R . .
H43C H 0.5684 0.1369 0.0245 0.314 Uiso 1 1 calc R . .
C44 C 0.5997(12) 0.1087(12) 0.1091(5) 0.265(11) Uani 1 1 d . . .
H44A H 0.646 0.1697 0.1183 0.398 Uiso 1 1 calc R . .
H44B H 0.6163 0.0713 0.0843 0.398 Uiso 1 1 calc R . .
H44C H 0.5951 0.0857 0.1404 0.398 Uiso 1 1 calc R . .
C45 C 0.4472(10) 0.0212(9) 0.0653(7) 0.346(16) Uani 1 1 d . . .
H45A H 0.4336 -0.0088 0.0934 0.519 Uiso 1 1 calc R . .
H45B H 0.4686 -0.0121 0.0411 0.519 Uiso 1 1 calc R . .
H45C H 0.3924 0.0242 0.0469 0.519 Uiso 1 1 calc R . .
C46 C 0.5451(3) 0.2404(3) 0.26538(16) 0.0353(10) Uani 1 1 d . . .
C47 C 0.6086(4) 0.2288(4) 0.3088(2) 0.0568(15) Uani 1 1 d . . .
C48 C 0.5577(6) 0.2005(5) 0.3499(2) 0.097(3) Uani 1 1 d . . .
H48A H 0.5039 0.1452 0.3342 0.146 Uiso 1 1 calc R . .
H48B H 0.5395 0.247 0.3643 0.146 Uiso 1 1 calc R . .
H48C H 0.5968 0.1909 0.3776 0.146 Uiso 1 1 calc R . .
C49 C 0.6336(5) 0.1535(4) 0.2851(3) 0.078(2) Uani 1 1 d . . .
H49A H 0.5787 0.0988 0.2707 0.117 Uiso 1 1 calc R . .
H49B H 0.6739 0.1437 0.312 0.117 Uiso 1 1 calc R . .
H49C H 0.6642 0.1701 0.2574 0.117 Uiso 1 1 calc R . .
C50 C 0.6923(5) 0.3135(4) 0.3314(3) 0.082(2) Uani 1 1 d . . .
H50A H 0.7237 0.3304 0.304 0.123 Uiso 1 1 calc R . .
H50B H 0.7322 0.3043 0.3588 0.123 Uiso 1 1 calc R . .
H50C H 0.6753 0.3609 0.3459 0.123 Uiso 1 1 calc R . .
C51 C 0.6773(4) 0.4843(3) 0.17178(18) 0.0420(12) Uani 1 1 d . . .
C52 C 0.7640(4) 0.5104(4) 0.1537(2) 0.0472(13) Uani 1 1 d . . .
C53 C 0.8216(4) 0.6089(4) 0.1734(2) 0.0658(17) Uani 1 1 d . . .
H53A H 0.8775 0.6242 0.1612 0.099 Uiso 1 1 calc R . .
H53B H 0.8364 0.6243 0.2115 0.099 Uiso 1 1 calc R . .
H53C H 0.7883 0.6422 0.1605 0.099 Uiso 1 1 calc R . .
C54 C 0.7363(4) 0.4837(4) 0.0936(2) 0.0645(17) Uani 1 1 d . . .
H54A H 0.7906 0.4993 0.0798 0.097 Uiso 1 1 calc R . .
H54B H 0.7009 0.5153 0.0811 0.097 Uiso 1 1 calc R . .
H54C H 0.6999 0.4195 0.0819 0.097 Uiso 1 1 calc R . .
C55 C 0.8167(4) 0.4568(5) 0.1722(3) 0.0717(19) Uani 1 1 d . . .
H55A H 0.8729 0.474 0.1604 0.107 Uiso 1 1 calc R . .
H55B H 0.7798 0.3932 0.1579 0.107 Uiso 1 1 calc R . .
H55C H 0.8308 0.4693 0.2102 0.107 Uiso 1 1 calc R . .
C56 C 0.4440(4) 0.4074(3) 0.10591(17) 0.0425(12) Uani 1 1 d . . .
C57 C 0.3951(4) 0.3823(4) 0.04875(18) 0.0507(14) Uani 1 1 d . . .
C58 C 0.3515(4) 0.4459(4) 0.0381(2) 0.0630(17) Uani 1 1 d . . .
H58A H 0.3206 0.4292 0.0014 0.094 Uiso 1 1 calc R . .
H58B H 0.3982 0.5067 0.0466 0.094 Uiso 1 1 calc R . .
H58C H 0.3078 0.4427 0.0596 0.094 Uiso 1 1 calc R . .
C59 C 0.4681(4) 0.3893(5) 0.0180(2) 0.074(2) Uani 1 1 d . . .
H59A H 0.4405 0.3738 -0.0192 0.11 Uiso 1 1 calc R . .
H59B H 0.4954 0.3483 0.0256 0.11 Uiso 1 1 calc R . .
H59C H 0.5147 0.4502 0.0279 0.11 Uiso 1 1 calc R . .
C60 C 0.3254(4) 0.2866(4) 0.0347(2) 0.0663(17) Uani 1 1 d . . .
H60A H 0.2941 0.2704 -0.0019 0.099 Uiso 1 1 calc R . .
H60B H 0.2815 0.2805 0.0563 0.099 Uiso 1 1 calc R . .
H60C H 0.3556 0.2472 0.0408 0.099 Uiso 1 1 calc R . .
C61 C 0.5587(3) 0.7270(3) 0.1919(2) 0.0430(12) Uani 1 1 d . . .
C62 C 0.5865(4) 0.7967(4) 0.1599(2) 0.0544(14) Uani 1 1 d . . .
C63 C 0.5011(4) 0.7723(4) 0.1166(2) 0.0701(19) Uani 1 1 d . . .
H63A H 0.4519 0.7749 0.1323 0.105 Uiso 1 1 calc R . .
H63B H 0.4831 0.7121 0.0957 0.105 Uiso 1 1 calc R . .
H63C H 0.5144 0.8145 0.0944 0.105 Uiso 1 1 calc R . .
C64 C 0.6121(4) 0.8893(4) 0.1929(3) 0.0687(18) Uani 1 1 d . . .
H64A H 0.5617 0.8902 0.2079 0.103 Uiso 1 1 calc R . .
H64B H 0.6258 0.9323 0.1712 0.103 Uiso 1 1 calc R . .
H64C H 0.6654 0.9049 0.2208 0.103 Uiso 1 1 calc R . .
C65 C 0.6621(5) 0.7919(4) 0.1362(3) 0.080(2) Uani 1 1 d . . .
H65A H 0.6784 0.8363 0.1155 0.12 Uiso 1 1 calc R . .
H65B H 0.6425 0.7325 0.1138 0.12 Uiso 1 1 calc R . .
H65C H 0.7147 0.8037 0.1637 0.12 Uiso 1 1 calc R . .
C66 C 0.6203(3) 0.6443(3) 0.31068(18) 0.0395(11) Uani 1 1 d . . .
C67 C 0.6926(4) 0.6511(4) 0.3562(2) 0.0585(15) Uani 1 1 d . . .
C68 C 0.7817(4) 0.7091(5) 0.3498(3) 0.080(2) Uani 1 1 d . . .
H68A H 0.7875 0.6893 0.3147 0.121 Uiso 1 1 calc R . .
H68B H 0.8294 0.7061 0.3752 0.121 Uiso 1 1 calc R . .
H68C H 0.7872 0.7705 0.3551 0.121 Uiso 1 1 calc R . .
C69 C 0.6940(5) 0.5532(5) 0.3498(3) 0.085(2) Uani 1 1 d . . .
H69A H 0.7096 0.5371 0.317 0.128 Uiso 1 1 calc R . .
H69B H 0.6343 0.5095 0.3498 0.128 Uiso 1 1 calc R . .
H69C H 0.739 0.5541 0.3787 0.128 Uiso 1 1 calc R . .
C70 C 0.6697(5) 0.6675(6) 0.4059(2) 0.087(2) Uani 1 1 d . . .
H70A H 0.6093 0.6233 0.4043 0.13 Uiso 1 1 calc R . .
H70B H 0.6704 0.7271 0.4136 0.13 Uiso 1 1 calc R . .
H70C H 0.7138 0.6633 0.4332 0.13 Uiso 1 1 calc R . .
C71 C 0.4301(5) 0.7979(4) 0.3497(2) 0.0532(15) Uani 1 1 d . . .
C72 C 0.4765(7) 0.8887(4) 0.3899(2) 0.097(3) Uani 1 1 d . . .
C73 C 0.5287(12) 0.9574(5) 0.3660(4) 0.233(10) Uani 1 1 d . . .
H73A H 0.4883 0.9628 0.3371 0.35 Uiso 1 1 calc R . .
H73B H 0.5745 0.9414 0.3532 0.35 Uiso 1 1 calc R . .
H73C H 0.5584 1.0143 0.3918 0.35 Uiso 1 1 calc R . .
C74 C 0.5278(8) 0.8743(5) 0.4348(3) 0.159(6) Uani 1 1 d . . .
H74A H 0.4862 0.8301 0.4493 0.238 Uiso 1 1 calc R . .
H74B H 0.5597 0.9304 0.4611 0.238 Uiso 1 1 calc R . .
H74C H 0.5715 0.8528 0.4238 0.238 Uiso 1 1 calc R . .
C75 C 0.4067(10) 0.9166(9) 0.4081(5) 0.232(9) Uani 1 1 d . . .
H75A H 0.3716 0.9275 0.379 0.349 Uiso 1 1 calc R . .
H75B H 0.4369 0.9711 0.4358 0.349 Uiso 1 1 calc R . .
H75C H 0.3662 0.8693 0.4213 0.349 Uiso 1 1 calc R . .
C76 C 0.2658(3) 0.6296(3) 0.21949(16) 0.0344(10) Uani 1 1 d . . .
C77 C 0.2020(3) 0.6002(3) 0.16713(16) 0.0317(10) Uani 1 1 d . . .
C78 C 0.1098(3) 0.5744(3) 0.16238(17) 0.0379(11) Uani 1 1 d . . .
H78 H 0.0857 0.5763 0.1923 0.045 Uiso 1 1 calc R . .
C79 C 0.0539(3) 0.5461(3) 0.11334(17) 0.0389(11) Uani 1 1 d . . .
H79 H -0.0091 0.5283 0.1102 0.047 Uiso 1 1 calc R . .
C81 C 0.1736(3) 0.5670(3) 0.07482(16) 0.0361(10) Uani 1 1 d . . .
H81 H 0.1959 0.5635 0.0443 0.043 Uiso 1 1 calc R . .
C82 C 0.2339(3) 0.5970(3) 0.12217(16) 0.0351(10) Uani 1 1 d . . .
H82 H 0.2967 0.6152 0.1242 0.042 Uiso 1 1 calc R . .
C83 C -0.1918(5) 0.2544(4) 0.0188(2) 0.0700(19) Uani 1 1 d . . .
C84 C -0.1026(4) 0.3179(4) 0.01021(19) 0.0507(14) Uani 1 1 d . . .
C85 C -0.0496(4) 0.2818(4) -0.0119(2) 0.0584(16) Uani 1 1 d . . .
H85 H -0.0673 0.2195 -0.0172 0.07 Uiso 1 1 calc R . .
C86 C 0.0287(4) 0.3312(3) -0.0270(2) 0.0516(15) Uani 1 1 d . . .
C87 C 0.0755(4) 0.2784(4) -0.0527(2) 0.0567(15) Uani 1 1 d . . .
C91 C 0.4588(5) 0.3985(4) 0.3783(3) 0.075(2) Uani 1 1 d . . .
H91A H 0.4977 0.4441 0.4096 0.112 Uiso 1 1 calc R . .
H91B H 0.4947 0.3722 0.3614 0.112 Uiso 1 1 calc R . .
H91C H 0.4105 0.3521 0.3879 0.112 Uiso 1 1 calc R . .
C92 C 0.4188(4) 0.4390(4) 0.3423(2) 0.0614(16) Uani 1 1 d . . .
H92A H 0.3843 0.4669 0.3602 0.074 Uiso 1 1 calc R . .
H92B H 0.4682 0.4867 0.3337 0.074 Uiso 1 1 calc R . .
C93 C 0.3586(4) 0.3763(3) 0.29380(18) 0.0433(12) Uani 1 1 d . . .
H93A H 0.3936 0.3496 0.2756 0.052 Uiso 1 1 calc R . .
H93B H 0.3102 0.3278 0.3025 0.052 Uiso 1 1 calc R . .
C95 C 0.2550(4) 0.3576(3) 0.20921(18) 0.0450(12) Uani 1 1 d . . .
H95A H 0.2046 0.3091 0.2165 0.054 Uiso 1 1 calc R . .
H95B H 0.2875 0.3304 0.189 0.054 Uiso 1 1 calc R . .
C96 C 0.2178(4) 0.4071(4) 0.1776(2) 0.0567(15) Uani 1 1 d . . .
H96A H 0.2686 0.4574 0.172 0.068 Uiso 1 1 calc R . .
H96B H 0.1835 0.4323 0.1975 0.068 Uiso 1 1 calc R . .
C97 C 0.1571(4) 0.3516(4) 0.1259(2) 0.0571(15) Uani 1 1 d . . .
H97A H 0.1346 0.3882 0.1076 0.086 Uiso 1 1 calc R . .
H97B H 0.1061 0.302 0.131 0.086 Uiso 1 1 calc R . .
H97C H 0.1911 0.3284 0.1052 0.086 Uiso 1 1 calc R . .
Cr1 Cr 0.27932(5) 0.61942(5) 0.33011(2) 0.04067(19) Uani 0.5 1 d P . .
Ni1 Ni 0.27932(5) 0.61942(5) 0.33011(2) 0.04067(19) Uani 0.5 1 d P . .
Cr2 Cr 0.12340(6) 0.42415(6) 0.34239(3) 0.0455(2) Uani 1 1 d . . .
Cr3 Cr 0.10583(7) 0.21321(7) 0.32772(4) 0.0586(3) Uani 1 1 d . . .
Cr4 Cr 0.19568(5) 0.09431(5) 0.25900(3) 0.03520(19) Uani 1 1 d . . .
Cr5 Cr 0.36197(5) 0.14728(5) 0.19481(3) 0.0381(2) Uani 1 1 d . . .
Cr6 Cr 0.52440(5) 0.33831(5) 0.18712(3) 0.03415(19) Uani 1 1 d . . .
Cr7 Cr 0.53960(6) 0.54829(5) 0.20029(3) 0.0382(2) Uani 1 1 d . . .
Cr8 Cr 0.45641(5) 0.67226(4) 0.27241(2) 0.03570(18) Uani 0.5 1 d P . .
Ni8 Ni 0.45641(5) 0.67226(4) 0.27241(2) 0.03570(18) Uani 0.5 1 d P . .
Cu1 Cu 0 0.5 0 0.0354(2) Uani 1 2 d S . .
F1 F 0.20729(19) 0.48717(18) 0.30641(9) 0.0412(6) Uani 1 1 d . . .
F2 F 0.17535(19) 0.33741(19) 0.33771(10) 0.0444(7) Uani 1 1 d . . .
F3 F 0.16041(17) 0.19151(16) 0.27156(9) 0.0354(6) Uani 1 1 d . . .
F4 F 0.30959(16) 0.17351(15) 0.25117(8) 0.0296(5) Uani 1 1 d . . .
F5 F 0.40247(17) 0.26808(16) 0.18985(9) 0.0327(6) Uani 1 1 d . . .
F6 F 0.51294(17) 0.43916(16) 0.22450(9) 0.0349(6) Uani 1 1 d . . .
F7 F 0.44250(18) 0.55788(16) 0.22719(9) 0.0377(6) Uani 1 1 d . . .
F8 F 0.37728(19) 0.59661(17) 0.30868(9) 0.0422(7) Uani 1 1 d . . .
F9 F -0.2077(3) 0.2798(3) 0.06231(16) 0.0993(14) Uani 1 1 d . . .
F10 F -0.2590(3) 0.2467(5) -0.0171(2) 0.150(3) Uani 1 1 d . . .
F11 F -0.1968(4) 0.1737(3) 0.0172(2) 0.136(2) Uani 1 1 d . . .
F12 F 0.0822(3) 0.2172(2) -0.02714(14) 0.0727(10) Uani 1 1 d . . .
F13 F 0.1580(2) 0.3279(3) -0.05558(17) 0.0833(12) Uani 1 1 d . . .
F14 F 0.0289(3) 0.2342(3) -0.10057(14) 0.0787(11) Uani 1 1 d . . .
N80 N 0.0843(2) 0.5423(2) 0.06976(13) 0.0346(9) Uani 1 1 d . . .
N94 N 0.3172(3) 0.4155(3) 0.25867(16) 0.0482(11) Uani 1 1 d . . .
H94A H 0.3629 0.4605 0.251 0.058 Uiso 1 1 calc R . .
H94B H 0.2862 0.4412 0.2764 0.058 Uiso 1 1 calc R . .
O1 O 0.1767(3) 0.6394(3) 0.34937(14) 0.0546(10) Uani 1 1 d . . .
O2 O 0.0666(3) 0.5075(3) 0.34383(17) 0.0647(11) Uani 1 1 d . . .
O3 O 0.3203(3) 0.6051(2) 0.40021(12) 0.0501(9) Uani 1 1 d . . .
O4 O 0.2062(3) 0.4871(3) 0.40927(12) 0.0529(9) Uani 1 1 d . . .
O5 O 0.0368(3) 0.3603(3) 0.37978(17) 0.0633(11) Uani 1 1 d . . .
O6 O 0.0532(4) 0.2358(4) 0.3854(2) 0.111(2) Uani 1 1 d . . .
O7 O 0.0380(3) 0.3557(3) 0.27551(15) 0.0602(11) Uani 1 1 d . . .
O8 O 0.0079(3) 0.2152(3) 0.2785(2) 0.0785(15) Uani 1 1 d . . .
O9 O 0.0332(4) 0.0883(3) 0.3189(3) 0.110(2) Uani 1 1 d . . .
O10 O 0.0813(3) 0.0111(2) 0.26608(16) 0.0630(11) Uani 1 1 d . . .
O11 O 0.2020(4) 0.2057(3) 0.37728(15) 0.0821(16) Uani 1 1 d . . .
O12 O 0.2460(2) 0.1145(3) 0.33251(13) 0.0480(9) Uani 1 1 d . . .
O13 O 0.2284(3) -0.0059(2) 0.24787(16) 0.0583(10) Uani 1 1 d . . .
O14 O 0.3219(3) 0.0229(2) 0.19615(17) 0.0607(11) Uani 1 1 d . . .
O15 O 0.1418(2) 0.0686(3) 0.18570(13) 0.0550(10) Uani 1 1 d . . .
O16 O 0.2494(3) 0.1196(3) 0.14431(13) 0.0612(11) Uani 1 1 d . . .
O17 O 0.4106(3) 0.1189(2) 0.13621(15) 0.0655(12) Uani 1 1 d . . .
O18 O 0.5389(2) 0.2372(2) 0.14829(13) 0.0462(9) Uani 1 1 d . . .
O19 O 0.4731(2) 0.1729(2) 0.24416(14) 0.0451(8) Uani 1 1 d . . .
O20 O 0.5707(2) 0.3133(2) 0.25216(12) 0.0379(7) Uani 1 1 d . . .
O21 O 0.6469(2) 0.4105(2) 0.18455(13) 0.0446(8) Uani 1 1 d . . .
O22 O 0.6385(2) 0.5365(2) 0.17157(13) 0.0471(9) Uani 1 1 d . . .
O23 O 0.4760(3) 0.3538(2) 0.12014(11) 0.0452(9) Uani 1 1 d . . .
O24 O 0.4527(3) 0.4786(2) 0.13347(12) 0.0462(9) Uani 1 1 d . . .
O25 O 0.5617(3) 0.6533(2) 0.17343(13) 0.0505(9) Uani 1 1 d . . .
O26 O 0.5326(2) 0.7449(2) 0.23114(13) 0.0427(8) Uani 1 1 d . . .
O27 O 0.6263(2) 0.6120(2) 0.26575(12) 0.0402(8) Uani 1 1 d . . .
O28 O 0.5605(2) 0.6696(2) 0.32002(12) 0.0457(8) Uani 1 1 d . . .
O29 O 0.4714(3) 0.7824(2) 0.31814(15) 0.0535(10) Uani 1 1 d . . .
O30 O 0.3537(3) 0.7493(3) 0.35443(13) 0.0587(11) Uani 1 1 d . . .
O31 O 0.3484(2) 0.6600(2) 0.22004(11) 0.0383(8) Uani 1 1 d . . .
O32 O 0.2301(2) 0.6202(2) 0.25731(11) 0.0444(8) Uani 1 1 d . . .
O33 O -0.0906(3) 0.3978(2) 0.02355(13) 0.0527(10) Uani 1 1 d . . .
O34 O 0.0649(2) 0.4129(2) -0.02371(13) 0.0521(10) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.211(7) . ?
C1 O2 1.271(7) . ?
C1 C2 1.556(7) . ?
C2 C4 1.484(9) . ?
C2 C5 1.502(12) . ?
C2 C3 1.533(10) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 O3 1.241(6) . ?
C6 O4 1.263(6) . ?
C6 C7 1.523(7) . ?
C7 C9 1.420(14) . ?
C7 C10 1.475(11) . ?
C7 C8 1.507(11) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O5 1.214(8) . ?
C11 O6 1.281(8) . ?
C11 C12 1.515(9) . ?
C12 C15 1.500(12) . ?
C12 C14 1.507(15) . ?
C12 C13 1.507(19) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O8 1.250(8) . ?
C16 O7 1.257(7) . ?
C16 C17 1.534(9) . ?
C17 C20 1.387(17) . ?
C17 C19 1.495(13) . ?
C17 C18 1.540(16) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O10 1.241(7) . ?
C21 O9 1.262(8) . ?
C21 C22 1.518(8) . ?
C22 C25 1.463(11) . ?
C22 C24 1.484(13) . ?
C22 C23 1.497(18) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O12 1.224(6) . ?
C26 O11 1.251(6) . ?
C26 C27 1.528(7) . ?
C27 C29 1.475(11) . ?
C27 C28 1.507(11) . ?
C27 C30 1.524(11) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O14 1.235(6) . ?
C31 O13 1.248(6) . ?
C31 C32 1.532(6) . ?
C32 C35 1.493(8) . ?
C32 C34 1.506(8) . ?
C32 C33 1.548(8) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O16 1.238(6) . ?
C36 O15 1.245(6) . ?
C36 C37 1.529(6) . ?
C37 C38 1.505(8) . ?
C37 C39 1.509(8) . ?
C37 C40 1.518(10) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O18 1.243(6) . ?
C41 O17 1.249(6) . ?
C41 C42 1.529(7) . ?
C42 C45 1.406(12) . ?
C42 C44 1.434(16) . ?
C42 C43 1.492(11) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O19 1.258(6) . ?
C46 O20 1.260(5) . ?
C46 C47 1.528(7) . ?
C47 C50 1.507(9) . ?
C47 C48 1.515(9) . ?
C47 C49 1.543(8) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 O22 1.259(6) . ?
C51 O21 1.272(5) . ?
C51 C52 1.509(7) . ?
C52 C53 1.512(7) . ?
C52 C55 1.546(8) . ?
C52 C54 1.551(7) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O24 1.242(6) . ?
C56 O23 1.275(6) . ?
C56 C57 1.529(6) . ?
C57 C60 1.522(7) . ?
C57 C58 1.526(8) . ?
C57 C59 1.539(8) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O26 1.234(6) . ?
C61 O25 1.276(6) . ?
C61 C62 1.531(7) . ?
C62 C65 1.504(9) . ?
C62 C64 1.522(8) . ?
C62 C63 1.551(8) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O28 1.251(6) . ?
C66 O27 1.276(6) . ?
C66 C67 1.524(6) . ?
C67 C70 1.455(8) . ?
C67 C68 1.476(8) . ?
C67 C69 1.627(9) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O29 1.220(7) . ?
C71 O30 1.254(7) . ?
C71 C72 1.551(8) . ?
C72 C73 1.461(13) . ?
C72 C74 1.466(8) . ?
C72 C75 1.508(15) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O32 1.253(5) . ?
C76 O31 1.255(6) . ?
C76 C77 1.503(6) . ?
C77 C78 1.389(6) . ?
C77 C82 1.391(6) . ?
C78 C79 1.379(6) . ?
C78 H78 0.95 . ?
C79 N80 1.343(6) . ?
C79 H79 0.95 . ?
C81 N80 1.345(6) . ?
C81 C82 1.373(6) . ?
C81 H81 0.95 . ?
C82 H82 0.95 . ?
C83 F9 1.278(7) . ?
C83 F10 1.300(8) . ?
C83 F11 1.313(8) . ?
C83 C84 1.531(8) . ?
C84 O33 1.256(6) . ?
C84 C85 1.385(8) . ?
C85 C86 1.405(8) . ?
C85 H85 0.95 . ?
C86 O34 1.250(6) . ?
C86 C87 1.526(9) . ?
C87 F13 1.320(6) . ?
C87 F14 1.324(6) . ?
C87 F12 1.348(6) . ?
C91 C92 1.473(7) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.471(7) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 N94 1.453(6) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C95 N94 1.474(6) . ?
C95 C96 1.491(7) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.501(7) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
Cr1 F8 1.936(3) . ?
Cr1 O1 1.966(4) . ?
Cr1 O3 1.982(3) . ?
Cr1 O30 1.986(4) . ?
Cr1 O32 2.001(3) . ?
Cr1 F1 2.012(3) . ?
Cr2 F1 1.896(3) . ?
Cr2 F2 1.937(3) . ?
Cr2 O4 1.937(4) . ?
Cr2 O2 1.945(4) . ?
Cr2 O5 1.955(4) . ?
Cr2 O7 1.966(4) . ?
Cr3 F2 1.907(3) . ?
Cr3 F3 1.925(3) . ?
Cr3 O9 1.931(5) . ?
Cr3 O8 1.933(5) . ?
Cr3 O6 1.940(5) . ?
Cr3 O11 1.959(5) . ?
Cr4 F4 1.912(2) . ?
Cr4 F3 1.919(3) . ?
Cr4 O10 1.934(4) . ?
Cr4 O13 1.938(4) . ?
Cr4 O15 1.937(3) . ?
Cr4 O12 1.942(3) . ?
Cr5 F5 1.909(2) . ?
Cr5 F4 1.924(2) . ?
Cr5 O14 1.939(4) . ?
Cr5 O19 1.939(3) . ?
Cr5 O17 1.944(4) . ?
Cr5 O16 1.965(4) . ?
Cr6 F6 1.909(3) . ?
Cr6 F5 1.926(3) . ?
Cr6 O21 1.940(3) . ?
Cr6 O23 1.949(3) . ?
Cr6 O18 1.955(3) . ?
Cr6 O20 1.966(3) . ?
Cr7 F7 1.900(3) . ?
Cr7 O25 1.934(3) . ?
Cr7 O27 1.935(3) . ?
Cr7 F6 1.952(2) . ?
Cr7 O22 1.964(4) . ?
Cr7 O24 1.977(3) . ?
Cr8 F8 1.947(3) . ?
Cr8 O29 1.952(4) . ?
Cr8 O28 1.990(3) . ?
Cr8 O26 1.998(3) . ?
Cr8 F7 2.008(3) . ?
Cr8 O31 2.008(3) . ?
Cu1 N80 1.992(3) . ?
Cu1 N80 1.992(3) 2_565 ?
Cu1 O33 2.065(4) . ?
Cu1 O33 2.065(4) 2_565 ?
Cu1 O34 2.178(4) . ?
Cu1 O34 2.178(4) 2_565 ?
N94 H94A 0.92 . ?
N94 H94B 0.92 . ?

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
O1 C1 O2 128.0(5) . . ?
O1 C1 C2 117.9(5) . . ?
O2 C1 C2 114.2(6) . . ?
C4 C2 C5 109.5(7) . . ?
C4 C2 C3 108.4(7) . . ?
C5 C2 C3 113.1(8) . . ?
C4 C2 C1 110.2(6) . . ?
C5 C2 C1 110.4(6) . . ?
C3 C2 C1 105.1(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 126.2(4) . . ?
O3 C6 C7 118.9(5) . . ?
O4 C6 C7 114.8(5) . . ?
C9 C7 C10 113.3(10) . . ?
C9 C7 C8 106.9(11) . . ?
C10 C7 C8 108.4(8) . . ?
C9 C7 C6 108.7(7) . . ?
C10 C7 C6 111.0(6) . . ?
C8 C7 C6 108.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.7(6) . . ?
O5 C11 C12 119.6(7) . . ?
O6 C11 C12 114.7(7) . . ?
C15 C12 C14 113.9(10) . . ?
C15 C12 C13 107.3(10) . . ?
C14 C12 C13 108.8(11) . . ?
C15 C12 C11 111.5(7) . . ?
C14 C12 C11 109.0(8) . . ?
C13 C12 C11 106.0(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 125.5(5) . . ?
O8 C16 C17 120.2(7) . . ?
O7 C16 C17 114.2(7) . . ?
C20 C17 C19 109.5(12) . . ?
C20 C17 C16 112.6(8) . . ?
C19 C17 C16 106.1(7) . . ?
C20 C17 C18 120.8(14) . . ?
C19 C17 C18 100.6(12) . . ?
C16 C17 C18 105.7(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 123.0(5) . . ?
O10 C21 C22 116.6(7) . . ?
O9 C21 C22 119.7(7) . . ?
C25 C22 C24 116.5(10) . . ?
C25 C22 C23 105.1(10) . . ?
C24 C22 C23 109.1(12) . . ?
C25 C22 C21 111.5(7) . . ?
C24 C22 C21 105.8(7) . . ?
C23 C22 C21 108.7(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 124.6(5) . . ?
O12 C26 C27 118.1(5) . . ?
O11 C26 C27 117.3(5) . . ?
C29 C27 C28 113.4(9) . . ?
C29 C27 C26 112.1(6) . . ?
C28 C27 C26 104.4(6) . . ?
C29 C27 C30 109.9(8) . . ?
C28 C27 C30 107.5(8) . . ?
C26 C27 C30 109.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 124.8(5) . . ?
O14 C31 C32 117.6(5) . . ?
O13 C31 C32 117.4(4) . . ?
C35 C32 C34 112.1(5) . . ?
C35 C32 C31 111.1(5) . . ?
C34 C32 C31 110.1(5) . . ?
C35 C32 C33 109.8(6) . . ?
C34 C32 C33 108.3(7) . . ?
C31 C32 C33 105.3(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 125.5(4) . . ?
O16 C36 C37 116.5(5) . . ?
O15 C36 C37 117.9(5) . . ?
C38 C37 C39 111.0(6) . . ?
C38 C37 C40 109.1(7) . . ?
C39 C37 C40 110.0(6) . . ?
C38 C37 C36 110.5(5) . . ?
C39 C37 C36 105.7(5) . . ?
C40 C37 C36 110.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O17 125.8(4) . . ?
O18 C41 C42 117.3(5) . . ?
O17 C41 C42 117.0(5) . . ?
C45 C42 C44 112.8(12) . . ?
C45 C42 C43 112.9(12) . . ?
C44 C42 C43 103.7(10) . . ?
C45 C42 C41 110.7(6) . . ?
C44 C42 C41 108.4(6) . . ?
C43 C42 C41 108.1(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O19 C46 O20 126.0(4) . . ?
O19 C46 C47 115.6(4) . . ?
O20 C46 C47 118.3(5) . . ?
C50 C47 C48 111.2(6) . . ?
C50 C47 C46 111.0(5) . . ?
C48 C47 C46 108.3(5) . . ?
C50 C47 C49 110.3(5) . . ?
C48 C47 C49 108.8(6) . . ?
C46 C47 C49 107.1(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 124.6(5) . . ?
O22 C51 C52 117.2(4) . . ?
O21 C51 C52 118.2(5) . . ?
C51 C52 C53 111.0(5) . . ?
C51 C52 C55 109.8(4) . . ?
C53 C52 C55 110.2(5) . . ?
C51 C52 C54 106.2(4) . . ?
C53 C52 C54 111.2(4) . . ?
C55 C52 C54 108.2(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 125.9(4) . . ?
O24 C56 C57 118.4(5) . . ?
O23 C56 C57 115.5(4) . . ?
C60 C57 C58 111.3(5) . . ?
C60 C57 C56 109.4(4) . . ?
C58 C57 C56 110.3(4) . . ?
C60 C57 C59 108.9(5) . . ?
C58 C57 C59 111.0(5) . . ?
C56 C57 C59 105.7(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 126.2(4) . . ?
O26 C61 C62 118.6(5) . . ?
O25 C61 C62 115.2(5) . . ?
C65 C62 C64 111.4(5) . . ?
C65 C62 C61 110.6(5) . . ?
C64 C62 C61 110.7(5) . . ?
C65 C62 C63 109.8(5) . . ?
C64 C62 C63 108.9(5) . . ?
C61 C62 C63 105.2(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 125.5(4) . . ?
O28 C66 C67 118.4(5) . . ?
O27 C66 C67 116.1(5) . . ?
C70 C67 C68 119.0(6) . . ?
C70 C67 C66 112.7(5) . . ?
C68 C67 C66 108.4(5) . . ?
C70 C67 C69 104.3(6) . . ?
C68 C67 C69 104.8(6) . . ?
C66 C67 C69 106.5(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 128.3(5) . . ?
O29 C71 C72 117.3(7) . . ?
O30 C71 C72 114.4(7) . . ?
C73 C72 C74 115.8(10) . . ?
C73 C72 C75 106.8(10) . . ?
C74 C72 C75 107.4(9) . . ?
C73 C72 C71 110.1(6) . . ?
C74 C72 C71 106.2(5) . . ?
C75 C72 C71 110.4(8) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 O31 127.9(4) . . ?
O32 C76 C77 116.0(4) . . ?
O31 C76 C77 116.2(4) . . ?
C78 C77 C82 118.5(4) . . ?
C78 C77 C76 121.0(4) . . ?
C82 C77 C76 120.5(4) . . ?
C79 C78 C77 118.6(4) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
N80 C79 C78 123.2(4) . . ?
N80 C79 H79 118.4 . . ?
C78 C79 H79 118.4 . . ?
N80 C81 C82 122.8(4) . . ?
N80 C81 H81 118.6 . . ?
C82 C81 H81 118.6 . . ?
C81 C82 C77 119.2(4) . . ?
C81 C82 H82 120.4 . . ?
C77 C82 H82 120.4 . . ?
F9 C83 F10 106.8(7) . . ?
F9 C83 F11 105.7(6) . . ?
F10 C83 F11 106.5(6) . . ?
F9 C83 C84 113.7(5) . . ?
F10 C83 C84 110.1(5) . . ?
F11 C83 C84 113.4(6) . . ?
O33 C84 C85 129.5(5) . . ?
O33 C84 C83 112.1(6) . . ?
C85 C84 C83 118.3(5) . . ?
C84 C85 C86 124.4(5) . . ?
C84 C85 H85 117.8 . . ?
C86 C85 H85 117.8 . . ?
O34 C86 C85 129.2(6) . . ?
O34 C86 C87 114.5(5) . . ?
C85 C86 C87 116.3(5) . . ?
F13 C87 F14 107.2(5) . . ?
F13 C87 F12 106.6(5) . . ?
F14 C87 F12 106.3(5) . . ?
F13 C87 C86 113.8(5) . . ?
F14 C87 C86 110.9(5) . . ?
F12 C87 C86 111.7(5) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C91 114.3(5) . . ?
C93 C92 H92A 108.7 . . ?
C91 C92 H92A 108.7 . . ?
C93 C92 H92B 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
N94 C93 C92 114.6(4) . . ?
N94 C93 H93A 108.6 . . ?
C92 C93 H93A 108.6 . . ?
N94 C93 H93B 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
N94 C95 C96 112.3(4) . . ?
N94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
N94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C97 114.1(5) . . ?
C95 C96 H96A 108.7 . . ?
C97 C96 H96A 108.7 . . ?
C95 C96 H96B 108.7 . . ?
C97 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
F8 Cr1 O1 177.80(15) . . ?
F8 Cr1 O3 89.80(14) . . ?
O1 Cr1 O3 91.74(16) . . ?
F8 Cr1 O30 92.81(15) . . ?
O1 Cr1 O30 88.78(18) . . ?
O3 Cr1 O30 89.35(15) . . ?
F8 Cr1 O32 90.11(12) . . ?
O1 Cr1 O32 88.20(14) . . ?
O3 Cr1 O32 174.03(16) . . ?
O30 Cr1 O32 96.61(15) . . ?
F8 Cr1 F1 85.86(11) . . ?
O1 Cr1 F1 92.58(15) . . ?
O3 Cr1 F1 89.49(13) . . ?
O30 Cr1 F1 178.24(15) . . ?
O32 Cr1 F1 84.54(13) . . ?
F1 Cr2 F2 87.85(12) . . ?
F1 Cr2 O4 92.41(14) . . ?
F2 Cr2 O4 89.42(14) . . ?
F1 Cr2 O2 92.31(16) . . ?
F2 Cr2 O2 177.06(15) . . ?
O4 Cr2 O2 93.51(17) . . ?
F1 Cr2 O5 179.43(15) . . ?
F2 Cr2 O5 92.68(15) . . ?
O4 Cr2 O5 87.38(17) . . ?
O2 Cr2 O5 87.17(18) . . ?
F1 Cr2 O7 89.34(15) . . ?
F2 Cr2 O7 89.06(14) . . ?
O4 Cr2 O7 177.63(17) . . ?
O2 Cr2 O7 88.01(17) . . ?
O5 Cr2 O7 90.88(19) . . ?
F2 Cr3 F3 88.93(11) . . ?
F2 Cr3 O9 178.27(18) . . ?
F3 Cr3 O9 92.75(18) . . ?
F2 Cr3 O8 92.31(15) . . ?
F3 Cr3 O8 89.26(18) . . ?
O9 Cr3 O8 87.3(2) . . ?
F2 Cr3 O6 90.66(19) . . ?
F3 Cr3 O6 178.8(2) . . ?
O9 Cr3 O6 87.7(2) . . ?
O8 Cr3 O6 91.9(3) . . ?
F2 Cr3 O11 90.14(18) . . ?
F3 Cr3 O11 90.84(14) . . ?
O9 Cr3 O11 90.3(2) . . ?
O8 Cr3 O11 177.6(2) . . ?
O6 Cr3 O11 88.0(2) . . ?
F4 Cr4 F3 89.89(11) . . ?
F4 Cr4 O10 178.21(15) . . ?
F3 Cr4 O10 91.86(15) . . ?
F4 Cr4 O13 91.94(14) . . ?
F3 Cr4 O13 177.92(14) . . ?
O10 Cr4 O13 86.31(17) . . ?
F4 Cr4 O15 91.99(13) . . ?
F3 Cr4 O15 90.02(15) . . ?
O10 Cr4 O15 87.65(17) . . ?
O13 Cr4 O15 90.92(18) . . ?
F4 Cr4 O12 90.30(13) . . ?
F3 Cr4 O12 91.35(13) . . ?
O10 Cr4 O12 90.02(17) . . ?
O13 Cr4 O12 87.64(16) . . ?
O15 Cr4 O12 177.34(17) . . ?
F5 Cr5 F4 89.96(10) . . ?
F5 Cr5 O14 176.90(14) . . ?
F4 Cr5 O14 93.01(14) . . ?
F5 Cr5 O19 91.57(13) . . ?
F4 Cr5 O19 89.80(13) . . ?
O14 Cr5 O19 89.31(17) . . ?
F5 Cr5 O17 90.44(14) . . ?
F4 Cr5 O17 177.95(16) . . ?
O14 Cr5 O17 86.55(16) . . ?
O19 Cr5 O17 92.20(18) . . ?
F5 Cr5 O16 89.08(14) . . ?
F4 Cr5 O16 90.74(14) . . ?
O14 Cr5 O16 90.02(18) . . ?
O19 Cr5 O16 179.16(17) . . ?
O17 Cr5 O16 87.26(19) . . ?
F6 Cr6 F5 87.83(11) . . ?
F6 Cr6 O21 91.46(13) . . ?
F5 Cr6 O21 179.25(13) . . ?
F6 Cr6 O23 92.88(13) . . ?
F5 Cr6 O23 88.26(13) . . ?
O21 Cr6 O23 91.52(15) . . ?
F6 Cr6 O18 178.45(13) . . ?
F5 Cr6 O18 93.65(13) . . ?
O21 Cr6 O18 87.06(15) . . ?
O23 Cr6 O18 86.71(15) . . ?
F6 Cr6 O20 91.12(12) . . ?
F5 Cr6 O20 90.28(12) . . ?
O21 Cr6 O20 89.99(14) . . ?
O23 Cr6 O20 175.69(13) . . ?
O18 Cr6 O20 89.34(14) . . ?
F7 Cr7 O25 93.03(14) . . ?
F7 Cr7 O27 92.68(13) . . ?
O25 Cr7 O27 94.18(14) . . ?
F7 Cr7 F6 86.69(11) . . ?
O25 Cr7 F6 177.37(14) . . ?
O27 Cr7 F6 88.45(12) . . ?
F7 Cr7 O22 179.01(14) . . ?
O25 Cr7 O22 87.32(16) . . ?
O27 Cr7 O22 88.22(15) . . ?
F6 Cr7 O22 92.92(13) . . ?
F7 Cr7 O24 88.80(13) . . ?
O25 Cr7 O24 87.93(14) . . ?
O27 Cr7 O24 177.35(15) . . ?
F6 Cr7 O24 89.45(12) . . ?
O22 Cr7 O24 90.28(15) . . ?
F8 Cr8 O29 93.98(15) . . ?
F8 Cr8 O28 88.08(13) . . ?
O29 Cr8 O28 90.11(15) . . ?
F8 Cr8 O26 176.52(12) . . ?
O29 Cr8 O26 88.58(16) . . ?
O28 Cr8 O26 94.28(14) . . ?
F8 Cr8 F7 85.14(11) . . ?
O29 Cr8 F7 178.30(13) . . ?
O28 Cr8 F7 88.41(12) . . ?
O26 Cr8 F7 92.36(13) . . ?
F8 Cr8 O31 90.16(12) . . ?
O29 Cr8 O31 96.65(14) . . ?
O28 Cr8 O31 173.12(14) . . ?
O26 Cr8 O31 87.20(13) . . ?
F7 Cr8 O31 84.81(12) . . ?
N80 Cu1 N80 179.9980(10) . 2_565 ?
N80 Cu1 O33 90.94(14) . . ?
N80 Cu1 O33 89.06(14) 2_565 . ?
N80 Cu1 O33 89.06(14) . 2_565 ?
N80 Cu1 O33 90.94(14) 2_565 2_565 ?
O33 Cu1 O33 180 . 2_565 ?
N80 Cu1 O34 89.21(14) . . ?
N80 Cu1 O34 90.79(14) 2_565 . ?
O33 Cu1 O34 88.89(15) . . ?
O33 Cu1 O34 91.11(15) 2_565 . ?
N80 Cu1 O34 90.79(14) . 2_565 ?
N80 Cu1 O34 89.21(14) 2_565 2_565 ?
O33 Cu1 O34 91.11(15) . 2_565 ?
O33 Cu1 O34 88.88(15) 2_565 2_565 ?
O34 Cu1 O34 179.9980(10) . 2_565 ?
Cr2 F1 Cr1 121.78(13) . . ?
Cr3 F2 Cr2 123.19(15) . . ?
Cr4 F3 Cr3 123.11(13) . . ?
Cr4 F4 Cr5 122.99(12) . . ?
Cr5 F5 Cr6 122.98(14) . . ?
Cr6 F6 Cr7 122.22(13) . . ?
Cr7 F7 Cr8 121.19(13) . . ?
Cr1 F8 Cr8 122.25(13) . . ?
C79 N80 C81 117.6(4) . . ?
C79 N80 Cu1 121.3(3) . . ?
C81 N80 Cu1 121.0(3) . . ?
C93 N94 C95 118.6(4) . . ?
C93 N94 H94A 107.7 . . ?
C95 N94 H94A 107.7 . . ?
C93 N94 H94B 107.7 . . ?
C95 N94 H94B 107.7 . . ?
H94A N94 H94B 107.1 . . ?
C1 O1 Cr1 134.1(4) . . ?
C1 O2 Cr2 131.0(4) . . ?
C6 O3 Cr1 131.7(3) . . ?
C6 O4 Cr2 135.7(3) . . ?
C11 O5 Cr2 134.8(4) . . ?
C11 O6 Cr3 129.8(4) . . ?
C16 O7 Cr2 129.6(4) . . ?
C16 O8 Cr3 135.5(4) . . ?
C21 O9 Cr3 135.9(4) . . ?
C21 O10 Cr4 134.8(4) . . ?
C26 O11 Cr3 131.0(4) . . ?
C26 O12 Cr4 137.6(4) . . ?
C31 O13 Cr4 132.9(3) . . ?
C31 O14 Cr5 135.8(3) . . ?
C36 O15 Cr4 136.3(3) . . ?
C36 O16 Cr5 130.9(3) . . ?
C41 O17 Cr5 129.7(3) . . ?
C41 O18 Cr6 133.3(3) . . ?
C46 O19 Cr5 136.1(3) . . ?
C46 O20 Cr6 128.1(3) . . ?
C51 O21 Cr6 128.9(4) . . ?
C51 O22 Cr7 135.1(3) . . ?
C56 O23 Cr6 134.3(3) . . ?
C56 O24 Cr7 128.8(3) . . ?
C61 O25 Cr7 131.1(3) . . ?
C61 O26 Cr8 134.2(3) . . ?
C66 O27 Cr7 133.9(3) . . ?
C66 O28 Cr8 130.7(3) . . ?
C71 O29 Cr8 132.1(4) . . ?
C71 O30 Cr1 132.3(4) . . ?
C76 O31 Cr8 131.7(3) . . ?
C76 O32 Cr1 131.5(3) . . ?
C84 O33 Cu1 124.0(4) . . ?
C86 O34 Cu1 121.6(4) . . ?

# END of CIF
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/MeCN'
####################################################################### 
# 
# 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_gt415_08
_database_code_depnum_ccdc_archive 'CCDC 1424328'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-08T10:00:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Mn(hfac)2]'
_chemical_formula_sum            'C184 H312 Cr14 F28 Mn N4 Ni2 O68'
_chemical_formula_weight         5100.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5428(5)
_cell_length_b                   16.6931(5)
_cell_length_c                   26.9382(11)
_cell_angle_alpha                99.731(2)
_cell_angle_beta                 98.643(2)
_cell_angle_gamma                111.648(2)
_cell_volume                     6628.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    90(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2657.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_number            175795
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.86
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_full        31.18
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             33006
_reflns_number_gt                25495
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1141P)²+10.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0260(7)
_refine_ls_number_reflns         33006
_refine_ls_number_parameters     1358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.08
_refine_ls_wR_factor_ref         0.24
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_restrained_S_all      1.09
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.335

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2328 0.7369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1061(4) 1.0983(4) 0.35025(16) 0.0661(15) Uani 1 1 d . . .
C2 C 0.0392(5) 1.1418(5) 0.3538(2) 0.0843(19) Uani 1 1 d . . .
C3 C 0.0145(6) 1.1547(7) 0.2978(3) 0.128(3) Uani 1 1 d . . .
H3A H 0.0686 1.193 0.289 0.192 Uiso 1 1 calc R . .
H3B H -0.0285 1.1824 0.2968 0.192 Uiso 1 1 calc R . .
H3C H -0.0121 1.0967 0.2728 0.192 Uiso 1 1 calc R . .
C4 C 0.0826(6) 1.2308(6) 0.3891(3) 0.115(3) Uani 1 1 d . . .
H4A H 0.1333 1.2676 0.3769 0.172 Uiso 1 1 calc R . .
H4B H 0.104 1.2259 0.4239 0.172 Uiso 1 1 calc R . .
H4C H 0.0395 1.2582 0.39 0.172 Uiso 1 1 calc R . .
C5 C -0.0387(7) 1.0845(7) 0.3723(6) 0.185(6) Uani 1 1 d . . .
H5A H -0.0674 1.0253 0.3485 0.277 Uiso 1 1 calc R . .
H5B H -0.0821 1.1115 0.3733 0.277 Uiso 1 1 calc R . .
H5C H -0.0174 1.0793 0.4071 0.277 Uiso 1 1 calc R . .
C6 C 0.2850(4) 1.0567(4) 0.42706(16) 0.0624(13) Uani 1 1 d . . .
C7 C 0.3292(7) 1.0678(6) 0.4832(2) 0.116(3) Uani 1 1 d . . .
C8 C 0.3335(10) 0.9769(8) 0.4865(5) 0.223(9) Uani 1 1 d . . .
H8A H 0.3704 0.9639 0.4637 0.334 Uiso 1 1 calc R . .
H8B H 0.2729 0.9298 0.4755 0.334 Uiso 1 1 calc R . .
H8C H 0.3598 0.98 0.5222 0.334 Uiso 1 1 calc R . .
C9 C 0.2685(13) 1.0782(17) 0.5153(4) 0.329(15) Uani 1 1 d . . .
H9A H 0.2952 1.0848 0.5516 0.493 Uiso 1 1 calc R . .
H9B H 0.2117 1.0257 0.504 0.493 Uiso 1 1 calc R . .
H9C H 0.2576 1.1311 0.5119 0.493 Uiso 1 1 calc R . .
C10 C 0.4204(9) 1.1364(6) 0.4985(4) 0.206(8) Uani 1 1 d . . .
H10A H 0.4534 1.1264 0.4724 0.309 Uiso 1 1 calc R . .
H10B H 0.4504 1.1338 0.5321 0.309 Uiso 1 1 calc R . .
H10C H 0.4187 1.195 0.5012 0.309 Uiso 1 1 calc R . .
C11 C 0.0301(6) 0.8021(6) 0.3970(3) 0.100(2) Uani 1 1 d . . .
C12 C -0.0243(10) 0.7878(9) 0.4375(5) 0.155(5) Uani 1 1 d . . .
C13 C -0.0485(9) 0.8636(9) 0.4541(5) 0.176(6) Uani 1 1 d . . .
H13A H -0.0795 0.8745 0.4237 0.264 Uiso 1 1 calc R . .
H13B H 0.0059 0.9167 0.4715 0.264 Uiso 1 1 calc R . .
H13C H -0.0879 0.8495 0.478 0.264 Uiso 1 1 calc R . .
C14 C 0.0300(14) 0.7702(14) 0.4827(6) 0.273(12) Uani 1 1 d . . .
H14A H 0.0433 0.719 0.4699 0.409 Uiso 1 1 calc R . .
H14B H -0.0047 0.7578 0.509 0.409 Uiso 1 1 calc R . .
H14C H 0.086 0.8227 0.498 0.409 Uiso 1 1 calc R . .
C15 C -0.1101(16) 0.7117(14) 0.4144(9) 0.307(15) Uani 1 1 d . . .
H15A H -0.1437 0.7254 0.3862 0.46 Uiso 1 1 calc R . .
H15B H -0.1446 0.6996 0.4408 0.46 Uiso 1 1 calc R . .
H15C H -0.0992 0.6594 0.4005 0.46 Uiso 1 1 calc R . .
C16 C 0.0024(4) 0.7833(4) 0.2580(2) 0.0735(15) Uani 1 1 d . . .
C17 C -0.0782(5) 0.7553(6) 0.2130(4) 0.119(3) Uani 1 1 d . . .
C18 C -0.0538(7) 0.8178(12) 0.1759(3) 0.193(7) Uani 1 1 d . . .
H18A H -0.1053 0.8 0.1468 0.289 Uiso 1 1 calc R . .
H18B H -0.003 0.8137 0.1627 0.289 Uiso 1 1 calc R . .
H18C H -0.0377 0.8792 0.1947 0.289 Uiso 1 1 calc R . .
C19 C -0.1469(5) 0.7802(8) 0.2362(5) 0.145(4) Uani 1 1 d . . .
H19A H -0.2008 0.7634 0.209 0.217 Uiso 1 1 calc R . .
H19B H -0.1217 0.8444 0.2512 0.217 Uiso 1 1 calc R . .
H19C H -0.1623 0.7487 0.2632 0.217 Uiso 1 1 calc R . .
C20 C -0.1084(14) 0.6630(10) 0.1871(9) 0.43(2) Uani 1 1 d . . .
H20A H -0.1602 0.6465 0.1585 0.642 Uiso 1 1 calc R . .
H20B H -0.1254 0.6263 0.2118 0.642 Uiso 1 1 calc R . .
H20C H -0.0602 0.6533 0.1735 0.642 Uiso 1 1 calc R . .
C21 C 0.0286(3) 0.5228(4) 0.2853(3) 0.0779(17) Uani 1 1 d . . .
C22 C -0.0496(5) 0.4351(5) 0.2818(5) 0.124(4) Uani 1 1 d . . .
C23 C -0.0755(9) 0.3773(7) 0.2267(8) 0.250(10) Uani 1 1 d . . .
H23A H -0.1001 0.405 0.2026 0.374 Uiso 1 1 calc R . .
H23B H -0.1206 0.3182 0.2248 0.374 Uiso 1 1 calc R . .
H23C H -0.0224 0.3718 0.2174 0.374 Uiso 1 1 calc R . .
C24 C -0.0132(6) 0.3911(9) 0.3176(8) 0.231(10) Uani 1 1 d . . .
H24A H 0.0383 0.3833 0.3072 0.346 Uiso 1 1 calc R . .
H24B H -0.0595 0.3329 0.3161 0.346 Uiso 1 1 calc R . .
H24C H 0.0056 0.4281 0.3531 0.346 Uiso 1 1 calc R . .
C25 C -0.1286(5) 0.4483(8) 0.2926(6) 0.174(6) Uani 1 1 d . . .
H25A H -0.1495 0.4755 0.2667 0.26 Uiso 1 1 calc R . .
H25B H -0.1132 0.4875 0.3272 0.26 Uiso 1 1 calc R . .
H25C H -0.1762 0.3909 0.291 0.26 Uiso 1 1 calc R . .
C26 C 0.2440(3) 0.6573(3) 0.37088(18) 0.0563(10) Uani 1 1 d . . .
C27 C 0.2930(5) 0.6452(5) 0.4204(3) 0.090(2) Uani 1 1 d . . .
C28 C 0.3797(6) 0.6419(6) 0.4131(4) 0.127(3) Uani 1 1 d . . .
H28A H 0.3686 0.5954 0.3822 0.191 Uiso 1 1 calc R . .
H28B H 0.408 0.6288 0.4435 0.191 Uiso 1 1 calc R . .
H28C H 0.4193 0.6995 0.4089 0.191 Uiso 1 1 calc R . .
C29 C 0.2343(8) 0.5519(10) 0.4237(6) 0.256(11) Uani 1 1 d . . .
H29A H 0.2266 0.5088 0.3918 0.385 Uiso 1 1 calc R . .
H29B H 0.1757 0.5496 0.4279 0.385 Uiso 1 1 calc R . .
H29C H 0.2629 0.5374 0.4534 0.385 Uiso 1 1 calc R . .
C30 C 0.3076(11) 0.7153(11) 0.4648(3) 0.207(8) Uani 1 1 d . . .
H30A H 0.25 0.7158 0.4691 0.31 Uiso 1 1 calc R . .
H30B H 0.3454 0.7727 0.4594 0.31 Uiso 1 1 calc R . .
H30C H 0.3373 0.705 0.4958 0.31 Uiso 1 1 calc R . .
C31 C 0.2810(3) 0.4777(2) 0.22003(15) 0.0436(8) Uani 1 1 d . . .
C32 C 0.2763(3) 0.3831(3) 0.21419(18) 0.0558(10) Uani 1 1 d . . .
C33 C 0.2146(8) 0.3309(4) 0.1597(3) 0.142(4) Uani 1 1 d . . .
H33A H 0.2416 0.3576 0.1332 0.213 Uiso 1 1 calc R . .
H33B H 0.156 0.3334 0.1579 0.213 Uiso 1 1 calc R . .
H33C H 0.2073 0.2688 0.1535 0.213 Uiso 1 1 calc R . .
C34 C 0.3688(5) 0.3851(5) 0.2173(4) 0.105(3) Uani 1 1 d . . .
H34A H 0.3942 0.4124 0.1906 0.157 Uiso 1 1 calc R . .
H34B H 0.3655 0.3243 0.2117 0.157 Uiso 1 1 calc R . .
H34C H 0.407 0.42 0.2515 0.157 Uiso 1 1 calc R . .
C35 C 0.2352(5) 0.3425(4) 0.2550(3) 0.095(2) Uani 1 1 d . . .
H35A H 0.1753 0.3421 0.2522 0.143 Uiso 1 1 calc R . .
H35B H 0.2727 0.3776 0.2894 0.143 Uiso 1 1 calc R . .
H35C H 0.231 0.2814 0.2501 0.143 Uiso 1 1 calc R . .
C36 C 0.1793(4) 0.5851(3) 0.14410(17) 0.0596(12) Uani 1 1 d . . .
C37 C 0.1125(5) 0.5451(3) 0.0914(2) 0.088(2) Uani 1 1 d . . .
C38 C 0.1185(8) 0.6102(4) 0.0615(3) 0.167(6) Uani 1 1 d . . .
H38A H 0.1115 0.6607 0.0818 0.25 Uiso 1 1 calc R . .
H38B H 0.0711 0.5833 0.0296 0.25 Uiso 1 1 calc R . .
H38C H 0.1769 0.6308 0.0526 0.25 Uiso 1 1 calc R . .
C39 C 0.1194(6) 0.4645(4) 0.0678(2) 0.105(3) Uani 1 1 d . . .
H39A H 0.1153 0.427 0.0925 0.158 Uiso 1 1 calc R . .
H39B H 0.177 0.4792 0.0581 0.158 Uiso 1 1 calc R . .
H39C H 0.0707 0.4325 0.0368 0.158 Uiso 1 1 calc R . .
C40 C 0.0141(7) 0.5165(11) 0.0998(4) 0.212(8) Uani 1 1 d . . .
H40A H 0.0024 0.4711 0.1197 0.319 Uiso 1 1 calc R . .
H40B H -0.0287 0.4924 0.0661 0.319 Uiso 1 1 calc R . .
H40C H 0.0076 0.5685 0.1189 0.319 Uiso 1 1 calc R . .
C41 C 0.4940(4) 0.6604(3) 0.12902(17) 0.0622(12) Uani 1 1 d . . .
C42 C 0.5251(6) 0.6086(4) 0.0889(2) 0.095(2) Uani 1 1 d . . .
C43 C 0.5463(9) 0.6588(6) 0.0484(3) 0.155(5) Uani 1 1 d . . .
H43A H 0.5805 0.7221 0.0649 0.233 Uiso 1 1 calc R . .
H43B H 0.4907 0.6505 0.0252 0.233 Uiso 1 1 calc R . .
H43C H 0.5819 0.6368 0.0283 0.233 Uiso 1 1 calc R . .
C44 C 0.6295(8) 0.6268(7) 0.1153(5) 0.159(5) Uani 1 1 d . . .
H44A H 0.6671 0.6906 0.1235 0.238 Uiso 1 1 calc R . .
H44B H 0.6521 0.5947 0.091 0.238 Uiso 1 1 calc R . .
H44C H 0.6311 0.6058 0.1472 0.238 Uiso 1 1 calc R . .
C45 C 0.4746(10) 0.5141(6) 0.0785(5) 0.212(8) Uani 1 1 d . . .
H45A H 0.4968 0.4834 0.0531 0.318 Uiso 1 1 calc R . .
H45B H 0.4113 0.4997 0.0647 0.318 Uiso 1 1 calc R . .
H45C H 0.4814 0.4947 0.1107 0.318 Uiso 1 1 calc R . .
C46 C 0.5507(3) 0.7445(3) 0.26632(14) 0.0440(8) Uani 1 1 d . . .
C47 C 0.6144(4) 0.7336(3) 0.30966(19) 0.0649(13) Uani 1 1 d . . .
C48 C 0.6959(5) 0.8183(4) 0.3326(2) 0.0877(19) Uani 1 1 d . . .
H48A H 0.7272 0.836 0.3055 0.132 Uiso 1 1 calc R . .
H48B H 0.7357 0.8093 0.3598 0.132 Uiso 1 1 calc R . .
H48C H 0.678 0.8652 0.3475 0.132 Uiso 1 1 calc R . .
C49 C 0.6405(5) 0.6591(4) 0.2843(3) 0.0886(19) Uani 1 1 d . . .
H49A H 0.5866 0.6041 0.2698 0.133 Uiso 1 1 calc R . .
H49B H 0.6814 0.6492 0.3105 0.133 Uiso 1 1 calc R . .
H49C H 0.6701 0.6768 0.2566 0.133 Uiso 1 1 calc R . .
C50 C 0.5646(6) 0.7038(5) 0.3507(2) 0.106(3) Uani 1 1 d . . .
H50A H 0.5124 0.6478 0.3349 0.158 Uiso 1 1 calc R . .
H50B H 0.545 0.7493 0.3654 0.158 Uiso 1 1 calc R . .
H50C H 0.6043 0.6951 0.3781 0.158 Uiso 1 1 calc R . .
C51 C 0.6810(3) 0.9874(3) 0.17311(15) 0.0489(9) Uani 1 1 d . . .
C52 C 0.7674(3) 1.0127(3) 0.15540(19) 0.0573(10) Uani 1 1 d . . .
C53 C 0.8227(4) 1.1120(4) 0.1743(2) 0.0782(15) Uani 1 1 d . . .
H53A H 0.8782 1.1273 0.1622 0.117 Uiso 1 1 calc R . .
H53B H 0.837 1.1289 0.2122 0.117 Uiso 1 1 calc R . .
H53C H 0.7886 1.1439 0.1607 0.117 Uiso 1 1 calc R . .
C54 C 0.7410(4) 0.9847(4) 0.0957(2) 0.0710(13) Uani 1 1 d . . .
H54A H 0.7951 0.9999 0.0822 0.107 Uiso 1 1 calc R . .
H54B H 0.7056 1.0159 0.0828 0.107 Uiso 1 1 calc R . .
H54C H 0.7054 0.9204 0.0842 0.107 Uiso 1 1 calc R . .
C55 C 0.8205(4) 0.9612(5) 0.1745(3) 0.0821(17) Uani 1 1 d . . .
H55A H 0.8761 0.978 0.1625 0.123 Uiso 1 1 calc R . .
H55B H 0.7848 0.8973 0.1609 0.123 Uiso 1 1 calc R . .
H55C H 0.8347 0.9754 0.2125 0.123 Uiso 1 1 calc R . .
C56 C 0.4495(3) 0.9096(3) 0.10703(14) 0.0481(9) Uani 1 1 d . . .
C57 C 0.4010(3) 0.8841(3) 0.05058(16) 0.0574(10) Uani 1 1 d . . .
C58 C 0.3574(4) 0.9474(4) 0.04004(18) 0.0667(13) Uani 1 1 d . . .
H58A H 0.4031 1.0085 0.0496 0.1 Uiso 1 1 calc R . .
H58B H 0.3126 0.9431 0.0606 0.1 Uiso 1 1 calc R . .
H58C H 0.3285 0.9315 0.0032 0.1 Uiso 1 1 calc R . .
C59 C 0.4733(4) 0.8906(5) 0.01935(18) 0.0778(16) Uani 1 1 d . . .
H59A H 0.5182 0.9519 0.0284 0.117 Uiso 1 1 calc R . .
H59B H 0.4454 0.8728 -0.0178 0.117 Uiso 1 1 calc R . .
H59C H 0.5021 0.8511 0.0276 0.117 Uiso 1 1 calc R . .
C60 C 0.3323(4) 0.7887(4) 0.0364(2) 0.0760(15) Uani 1 1 d . . .
H60A H 0.362 0.7494 0.0435 0.114 Uiso 1 1 calc R . .
H60B H 0.3032 0.7717 -0.0005 0.114 Uiso 1 1 calc R . .
H60C H 0.2874 0.7834 0.0569 0.114 Uiso 1 1 calc R . .
C61 C 0.5626(3) 1.2299(3) 0.19301(18) 0.0512(9) Uani 1 1 d . . .
C62 C 0.5889(3) 1.2983(3) 0.1606(2) 0.0632(12) Uani 1 1 d . . .
C63 C 0.5030(4) 1.2736(4) 0.1187(2) 0.0798(16) Uani 1 1 d . . .
H63A H 0.4559 1.2791 0.1353 0.12 Uiso 1 1 calc R . .
H63B H 0.4834 1.2122 0.0987 0.12 Uiso 1 1 calc R . .
H63C H 0.5155 1.3137 0.0955 0.12 Uiso 1 1 calc R . .
C64 C 0.6162(5) 1.3921(3) 0.1944(3) 0.0840(18) Uani 1 1 d . . .
H64A H 0.567 1.3942 0.21 0.126 Uiso 1 1 calc R . .
H64B H 0.6297 1.4351 0.173 0.126 Uiso 1 1 calc R . .
H64C H 0.6692 1.4068 0.2218 0.126 Uiso 1 1 calc R . .
C65 C 0.6619(5) 1.2912(4) 0.1355(3) 0.093(2) Uani 1 1 d . . .
H65A H 0.6774 1.3349 0.1146 0.14 Uiso 1 1 calc R . .
H65B H 0.6413 1.2313 0.1133 0.14 Uiso 1 1 calc R . .
H65C H 0.7147 1.3029 0.1623 0.14 Uiso 1 1 calc R . .
C66 C 0.6266(3) 1.1495(3) 0.31186(16) 0.0472(8) Uani 1 1 d . . .
C67 C 0.7008(3) 1.1575(4) 0.35664(18) 0.0620(11) Uani 1 1 d . . .
C68 C 0.7025(5) 1.0617(4) 0.3512(3) 0.0883(19) Uani 1 1 d . . .
H68A H 0.6462 1.0202 0.3564 0.132 Uiso 1 1 calc R . .
H68B H 0.7526 1.0653 0.3774 0.132 Uiso 1 1 calc R . .
H68C H 0.7096 1.0406 0.3166 0.132 Uiso 1 1 calc R . .
C69 C 0.7874(4) 1.2165(4) 0.3487(3) 0.0855(18) Uani 1 1 d . . .
H69A H 0.7931 1.1947 0.3138 0.128 Uiso 1 1 calc R . .
H69B H 0.8363 1.2169 0.3744 0.128 Uiso 1 1 calc R . .
H69C H 0.7902 1.277 0.3527 0.128 Uiso 1 1 calc R . .
C70 C 0.6810(5) 1.1818(6) 0.4079(2) 0.097(2) Uani 1 1 d . . .
H70A H 0.6223 1.1386 0.4088 0.145 Uiso 1 1 calc R . .
H70B H 0.6808 1.2412 0.4132 0.145 Uiso 1 1 calc R . .
H70C H 0.7269 1.1815 0.4354 0.145 Uiso 1 1 calc R . .
C71 C 0.4356(6) 1.3046(4) 0.3532(2) 0.080(2) Uani 1 1 d . . .
C72 C 0.4829(8) 1.3960(4) 0.3927(3) 0.149(5) Uani 1 1 d . . .
C73 C 0.5348(9) 1.3823(5) 0.4372(3) 0.191(7) Uani 1 1 d . . .
H73A H 0.4977 1.3284 0.4464 0.286 Uiso 1 1 calc R . .
H73B H 0.5538 1.4335 0.4667 0.286 Uiso 1 1 calc R . .
H73C H 0.5876 1.3757 0.4282 0.286 Uiso 1 1 calc R . .
C74 C 0.5185(17) 1.4630(5) 0.3704(5) 0.321(15) Uani 1 1 d . . .
H74A H 0.4739 1.4588 0.3405 0.481 Uiso 1 1 calc R . .
H74B H 0.5706 1.4591 0.3588 0.481 Uiso 1 1 calc R . .
H74C H 0.5369 1.5199 0.3955 0.481 Uiso 1 1 calc R . .
C75 C 0.4075(15) 1.4154(11) 0.4167(6) 0.320(15) Uani 1 1 d . . .
H75A H 0.3786 1.3683 0.4336 0.48 Uiso 1 1 calc R . .
H75B H 0.3627 1.4171 0.3891 0.48 Uiso 1 1 calc R . .
H75C H 0.4348 1.4728 0.4423 0.48 Uiso 1 1 calc R . .
C76 C 0.2735(3) 1.1353(2) 0.22277(14) 0.0439(8) Uani 1 1 d . . .
C77 C 0.2092(3) 1.1043(2) 0.17069(13) 0.0417(8) Uani 1 1 d . . .
C78 C 0.1182(3) 1.0774(3) 0.16685(15) 0.0479(8) Uani 1 1 d . . .
H78 H 0.0952 1.0788 0.1971 0.057 Uiso 1 1 calc R . .
C79 C 0.0614(3) 1.0484(3) 0.11810(16) 0.0508(9) Uani 1 1 d . . .
H79 H -0.001 1.0308 0.1154 0.061 Uiso 1 1 calc R . .
C81 C 0.1789(3) 1.0692(3) 0.07861(15) 0.0469(8) Uani 1 1 d . . .
H81 H 0.2001 1.0655 0.0478 0.056 Uiso 1 1 calc R . .
C82 C 0.2401(3) 1.1001(3) 0.12566(14) 0.0445(8) Uani 1 1 d . . .
H82 H 0.3022 1.1182 0.1271 0.053 Uiso 1 1 calc R . .
C83 C -0.0786(3) 1.2176(3) 0.0499(2) 0.0619(11) Uani 1 1 d . . .
C84 C -0.0276(3) 1.1674(3) 0.02583(16) 0.0537(10) Uani 1 1 d . . .
C85 C 0.0486(4) 1.2171(3) 0.0096(2) 0.0660(13) Uani 1 1 d . . .
H85 H 0.0633 1.2787 0.013 0.079 Uiso 1 1 calc R . .
C86 C 0.1031(3) 1.1813(3) -0.01105(17) 0.0580(11) Uani 1 1 d . . .
C87 C 0.1907(5) 1.2452(4) -0.0212(2) 0.0802(17) Uani 1 1 d . . .
C91 C 0.4694(5) 0.9047(5) 0.3787(3) 0.095(2) Uani 1 1 d . . .
H91A H 0.5082 0.9504 0.41 0.143 Uiso 1 1 calc R . .
H91B H 0.5052 0.8793 0.361 0.143 Uiso 1 1 calc R . .
H91C H 0.423 0.8577 0.3885 0.143 Uiso 1 1 calc R . .
C92 C 0.4268(4) 0.9453(4) 0.3435(2) 0.0746(15) Uani 1 1 d . . .
H92A H 0.3924 0.9723 0.3621 0.09 Uiso 1 1 calc R . .
H92B H 0.4742 0.9933 0.3344 0.09 Uiso 1 1 calc R . .
C93 C 0.3677(3) 0.8817(3) 0.29642(17) 0.0533(9) Uani 1 1 d . . .
H93A H 0.3202 0.8339 0.3056 0.064 Uiso 1 1 calc R . .
H93B H 0.4022 0.8543 0.278 0.064 Uiso 1 1 calc R . .
C95 C 0.2639(3) 0.8625(3) 0.21207(17) 0.0547(10) Uani 1 1 d . . .
H95A H 0.2145 0.8141 0.2196 0.066 Uiso 1 1 calc R . .
H95B H 0.2961 0.8351 0.1916 0.066 Uiso 1 1 calc R . .
C96 C 0.2258(4) 0.9115(3) 0.1808(2) 0.0630(11) Uani 1 1 d . . .
H96A H 0.2755 0.9619 0.175 0.076 Uiso 1 1 calc R . .
H96B H 0.1911 0.9363 0.2007 0.076 Uiso 1 1 calc R . .
C97 C 0.1655(4) 0.8537(3) 0.12861(19) 0.0635(11) Uani 1 1 d . . .
H97A H 0.143 0.8896 0.1099 0.095 Uiso 1 1 calc R . .
H97B H 0.115 0.8046 0.1339 0.095 Uiso 1 1 calc R . .
H97C H 0.1995 0.8297 0.1084 0.095 Uiso 1 1 calc R . .
Cr1 Cr 0.28714(5) 1.12620(5) 0.33322(2) 0.05568(19) Uani 0.5 1 d P . .
Ni1 Ni 0.28714(5) 1.12620(5) 0.33322(2) 0.05568(19) Uani 0.5 1 d P . .
Cr2 Cr 0.13014(6) 0.93087(6) 0.34281(3) 0.0591(2) Uani 1 1 d . . .
Cr3 Cr 0.11089(6) 0.71851(6) 0.32626(4) 0.0669(2) Uani 1 1 d . . .
Cr4 Cr 0.19973(4) 0.59951(4) 0.25652(3) 0.04610(16) Uani 1 1 d . . .
Cr5 Cr 0.36926(5) 0.65030(4) 0.19560(3) 0.04753(17) Uani 1 1 d . . .
Cr6 Cr 0.52991(4) 0.84117(4) 0.18791(2) 0.04033(15) Uani 1 1 d . . .
Cr7 Cr 0.54403(5) 1.05144(4) 0.20184(2) 0.04374(16) Uani 1 1 d . . .
Cr8 Cr 0.46275(4) 1.17756(3) 0.27497(2) 0.04544(15) Uani 0.5 1 d P . .
Ni8 Ni 0.46275(4) 1.17756(3) 0.27497(2) 0.04544(15) Uani 0.5 1 d P . .
F1 F 0.21568(18) 0.99361(17) 0.30851(8) 0.0536(6) Uani 1 1 d . . .
F2 F 0.18101(18) 0.84262(18) 0.33796(9) 0.0556(6) Uani 1 1 d . . .
F3 F 0.16644(15) 0.69814(15) 0.27045(8) 0.0443(5) Uani 1 1 d . . .
F4 F 0.31424(14) 0.67774(13) 0.25033(7) 0.0366(4) Uani 1 1 d . . .
F5 F 0.40841(15) 0.77039(13) 0.18988(7) 0.0402(4) Uani 1 1 d . . .
F6 F 0.51780(15) 0.94248(13) 0.22552(7) 0.0396(4) Uani 1 1 d . . .
F7 F 0.44822(16) 1.06212(13) 0.22951(8) 0.0444(5) Uani 1 1 d . . .
F8 F 0.38456(18) 1.10277(16) 0.31157(9) 0.0542(6) Uani 1 1 d . . .
F9 F -0.0365(3) 1.2601(2) 0.09901(12) 0.0825(9) Uani 1 1 d . . .
F10 F -0.0837(3) 1.2794(2) 0.02520(15) 0.0855(10) Uani 1 1 d . . .
F11 F -0.1602(2) 1.1652(2) 0.05055(16) 0.0843(9) Uani 1 1 d . . .
F12 F 0.2583(3) 1.2595(5) 0.01650(19) 0.177(3) Uani 1 1 d . . .
F13 F 0.2083(3) 1.2157(3) -0.06327(14) 0.0907(10) Uani 1 1 d . . .
F14 F 0.1912(4) 1.3235(3) -0.0226(3) 0.164(3) Uani 1 1 d . . .
Mn1 Mn 0 1 0 0.03838(18) Uani 1 2 d S . .
N80 N 0.0915(2) 1.0445(2) 0.07446(12) 0.0459(7) Uani 1 1 d . . .
N94 N 0.3258(3) 0.9215(2) 0.26129(15) 0.0564(9) Uani 1 1 d . . .
H94A H 0.3708 0.9662 0.2534 0.068 Uiso 1 1 calc R . .
H94B H 0.2951 0.9476 0.2792 0.068 Uiso 1 1 calc R . .
O1 O 0.1832(3) 1.1467(3) 0.35224(13) 0.0691(10) Uani 1 1 d . . .
O2 O 0.0739(3) 1.0146(3) 0.34395(17) 0.0811(11) Uani 1 1 d . . .
O3 O 0.3260(3) 1.1095(2) 0.40285(11) 0.0702(10) Uani 1 1 d . . .
O4 O 0.2096(3) 0.9929(3) 0.41033(12) 0.0674(9) Uani 1 1 d . . .
O5 O 0.0428(3) 0.8669(3) 0.37892(17) 0.0802(11) Uani 1 1 d . . .
O6 O 0.0573(4) 0.7409(4) 0.3837(2) 0.122(2) Uani 1 1 d . . .
O7 O 0.0479(3) 0.8643(3) 0.27479(14) 0.0742(10) Uani 1 1 d . . .
O8 O 0.0150(2) 0.7227(3) 0.2767(2) 0.0884(13) Uani 1 1 d . . .
O9 O 0.0374(3) 0.5924(3) 0.3156(3) 0.113(2) Uani 1 1 d . . .
O10 O 0.0843(3) 0.5170(2) 0.2617(2) 0.0947(15) Uani 1 1 d . . .
O11 O 0.2051(3) 0.7081(3) 0.37514(14) 0.0865(14) Uani 1 1 d . . .
O12 O 0.2477(2) 0.6162(3) 0.32973(13) 0.0653(9) Uani 1 1 d . . .
O13 O 0.2300(3) 0.4975(2) 0.2435(2) 0.0873(14) Uani 1 1 d . . .
O14 O 0.3308(3) 0.5266(2) 0.19811(18) 0.0825(13) Uani 1 1 d . . .
O15 O 0.1496(2) 0.5777(3) 0.18340(14) 0.0802(12) Uani 1 1 d . . .
O16 O 0.2589(3) 0.6198(3) 0.14368(12) 0.0816(12) Uani 1 1 d . . .
O17 O 0.4215(3) 0.6204(2) 0.13867(17) 0.0889(14) Uani 1 1 d . . .
O18 O 0.5456(2) 0.73999(19) 0.14941(12) 0.0566(8) Uani 1 1 d . . .
O19 O 0.4785(2) 0.6777(2) 0.24585(14) 0.0563(7) Uani 1 1 d . . .
O20 O 0.57546(19) 0.81685(17) 0.25306(10) 0.0443(6) Uani 1 1 d . . .
O21 O 0.6521(2) 0.91360(19) 0.18604(12) 0.0518(7) Uani 1 1 d . . .
O22 O 0.6415(2) 1.03868(19) 0.17239(11) 0.0530(7) Uani 1 1 d . . .
O23 O 0.4828(2) 0.85733(18) 0.12120(10) 0.0527(7) Uani 1 1 d . . .
O24 O 0.4578(2) 0.98151(19) 0.13521(10) 0.0512(7) Uani 1 1 d . . .
O25 O 0.5656(2) 1.15630(19) 0.17508(12) 0.0590(8) Uani 1 1 d . . .
O26 O 0.5381(2) 1.24936(18) 0.23307(13) 0.0529(7) Uani 1 1 d . . .
O27 O 0.6311(2) 1.11585(17) 0.26714(11) 0.0481(6) Uani 1 1 d . . .
O28 O 0.5676(2) 1.1753(2) 0.32191(11) 0.0546(7) Uani 1 1 d . . .
O29 O 0.4764(3) 1.2879(2) 0.32098(16) 0.0733(11) Uani 1 1 d . . .
O30 O 0.3607(4) 1.2549(3) 0.35832(14) 0.0861(14) Uani 1 1 d . . .
O31 O 0.3552(2) 1.16453(18) 0.22269(10) 0.0489(6) Uani 1 1 d . . .
O32 O 0.2386(2) 1.1280(2) 0.26082(10) 0.0587(8) Uani 1 1 d . . .
O33 O -0.0587(2) 1.08639(18) 0.02453(11) 0.0508(7) Uani 1 1 d . . .
O34 O 0.0934(2) 1.1021(2) -0.02252(11) 0.0536(7) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.219(7) . ?
C1 O2 1.268(7) . ?
C1 C2 1.538(6) . ?
C2 C4 1.469(10) . ?
C2 C5 1.507(13) . ?
C2 C3 1.573(10) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 O3 1.244(7) . ?
C6 O4 1.258(7) . ?
C6 C7 1.526(7) . ?
C7 C10 1.462(14) . ?
C7 C9 1.458(19) . ?
C7 C8 1.561(15) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O5 1.221(8) . ?
C11 O6 1.281(8) . ?
C11 C12 1.511(10) . ?
C12 C13 1.482(12) . ?
C12 C15 1.47(3) . ?
C12 C14 1.536(18) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O7 1.241(7) . ?
C16 O8 1.271(7) . ?
C16 C17 1.526(9) . ?
C17 C20 1.441(14) . ?
C17 C19 1.525(13) . ?
C17 C18 1.553(16) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O10 1.218(7) . ?
C21 O9 1.249(8) . ?
C21 C22 1.532(9) . ?
C22 C25 1.466(11) . ?
C22 C24 1.491(13) . ?
C22 C23 1.529(19) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O12 1.224(6) . ?
C26 O11 1.240(6) . ?
C26 C27 1.536(7) . ?
C27 C30 1.446(13) . ?
C27 C28 1.495(11) . ?
C27 C29 1.528(13) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O14 1.228(5) . ?
C31 O13 1.233(5) . ?
C31 C32 1.531(5) . ?
C32 C35 1.507(7) . ?
C32 C34 1.508(8) . ?
C32 C33 1.556(8) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O16 1.231(7) . ?
C36 O15 1.238(7) . ?
C36 C37 1.531(6) . ?
C37 C39 1.440(8) . ?
C37 C38 1.444(8) . ?
C37 C40 1.583(14) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O17 1.229(6) . ?
C41 O18 1.254(6) . ?
C41 C42 1.537(6) . ?
C42 C45 1.440(11) . ?
C42 C43 1.491(10) . ?
C42 C44 1.660(14) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O20 1.257(5) . ?
C46 O19 1.259(5) . ?
C46 C47 1.533(6) . ?
C47 C48 1.499(9) . ?
C47 C50 1.518(9) . ?
C47 C49 1.548(7) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 O22 1.255(5) . ?
C51 O21 1.276(5) . ?
C51 C52 1.508(6) . ?
C52 C53 1.516(7) . ?
C52 C55 1.533(7) . ?
C52 C54 1.542(7) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O24 1.255(5) . ?
C56 O23 1.270(5) . ?
C56 C57 1.517(5) . ?
C57 C60 1.517(7) . ?
C57 C58 1.524(7) . ?
C57 C59 1.544(7) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O26 1.242(6) . ?
C61 O25 1.263(5) . ?
C61 C62 1.531(6) . ?
C62 C65 1.502(8) . ?
C62 C64 1.534(8) . ?
C62 C63 1.546(8) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O28 1.250(5) . ?
C66 O27 1.266(5) . ?
C66 C67 1.535(6) . ?
C67 C69 1.480(8) . ?
C67 C70 1.490(8) . ?
C67 C68 1.593(8) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O29 1.232(8) . ?
C71 O30 1.255(9) . ?
C71 C72 1.547(7) . ?
C72 C74 1.345(16) . ?
C72 C73 1.469(9) . ?
C72 C75 1.60(2) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O32 1.251(5) . ?
C76 O31 1.258(5) . ?
C76 C77 1.505(5) . ?
C77 C82 1.386(5) . ?
C77 C78 1.385(6) . ?
C78 C79 1.386(6) . ?
C78 H78 0.95 . ?
C79 N80 1.345(5) . ?
C79 H79 0.95 . ?
C81 N80 1.330(5) . ?
C81 C82 1.381(5) . ?
C81 H81 0.95 . ?
C82 H82 0.95 . ?
C83 F11 1.316(6) . ?
C83 F9 1.335(6) . ?
C83 F10 1.338(5) . ?
C83 C84 1.529(7) . ?
C84 O33 1.249(5) . ?
C84 C85 1.408(7) . ?
C85 C86 1.385(8) . ?
C85 H85 0.95 . ?
C86 O34 1.247(6) . ?
C86 C87 1.545(7) . ?
C87 F13 1.276(7) . ?
C87 F12 1.310(8) . ?
C87 F14 1.312(8) . ?
C91 C92 1.491(7) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.449(7) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 N94 1.474(5) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C95 N94 1.478(6) . ?
C95 C96 1.494(6) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.520(7) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
Cr1 F8 1.939(3) . ?
Cr1 O30 1.971(5) . ?
Cr1 O3 1.989(3) . ?
Cr1 O1 1.993(4) . ?
Cr1 O32 2.004(3) . ?
Cr1 F1 2.019(3) . ?
Cr2 F1 1.892(3) . ?
Cr2 O4 1.936(4) . ?
Cr2 F2 1.944(2) . ?
Cr2 O2 1.943(3) . ?
Cr2 O5 1.952(5) . ?
Cr2 O7 1.973(4) . ?
Cr3 F2 1.906(3) . ?
Cr3 F3 1.922(2) . ?
Cr3 O8 1.944(4) . ?
Cr3 O6 1.943(4) . ?
Cr3 O9 1.948(5) . ?
Cr3 O11 1.963(4) . ?
Cr4 F4 1.914(2) . ?
Cr4 F3 1.918(2) . ?
Cr4 O15 1.935(4) . ?
Cr4 O13 1.937(3) . ?
Cr4 O10 1.941(4) . ?
Cr4 O12 1.944(3) . ?
Cr5 F5 1.908(2) . ?
Cr5 F4 1.922(2) . ?
Cr5 O19 1.938(3) . ?
Cr5 O14 1.940(3) . ?
Cr5 O17 1.951(3) . ?
Cr5 O16 1.963(4) . ?
Cr6 F6 1.9127(19) . ?
Cr6 F5 1.934(2) . ?
Cr6 O21 1.949(3) . ?
Cr6 O18 1.951(3) . ?
Cr6 O23 1.951(3) . ?
Cr6 O20 1.970(3) . ?
Cr7 F7 1.902(2) . ?
Cr7 O25 1.938(3) . ?
Cr7 O27 1.945(3) . ?
Cr7 F6 1.948(2) . ?
Cr7 O22 1.964(3) . ?
Cr7 O24 1.978(3) . ?
Cr8 F8 1.952(3) . ?
Cr8 O29 1.954(3) . ?
Cr8 O28 2.003(3) . ?
Cr8 O26 2.011(3) . ?
Cr8 F7 2.011(2) . ?
Cr8 O31 2.013(3) . ?
Mn1 O34 2.085(3) 2_575 ?
Mn1 O34 2.086(3) . ?
Mn1 O33 2.089(3) 2_575 ?
Mn1 O33 2.089(3) . ?
Mn1 N80 2.149(3) . ?
Mn1 N80 2.150(3) 2_575 ?
N94 H94A 0.92 . ?
N94 H94B 0.92 . ?

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
O1 C1 O2 126.9(4) . . ?
O1 C1 C2 117.4(5) . . ?
O2 C1 C2 115.7(6) . . ?
C4 C2 C5 109.9(7) . . ?
C4 C2 C1 110.6(5) . . ?
C5 C2 C1 109.9(6) . . ?
C4 C2 C3 107.1(7) . . ?
C5 C2 C3 114.9(8) . . ?
C1 C2 C3 104.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 127.2(4) . . ?
O3 C6 C7 118.3(6) . . ?
O4 C6 C7 114.6(5) . . ?
C10 C7 C9 116.4(11) . . ?
C10 C7 C6 111.9(7) . . ?
C9 C7 C6 108.0(9) . . ?
C10 C7 C8 108.3(10) . . ?
C9 C7 C8 105.4(13) . . ?
C6 C7 C8 106.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.6(6) . . ?
O5 C11 C12 120.0(6) . . ?
O6 C11 C12 114.5(7) . . ?
C13 C12 C15 104.8(12) . . ?
C13 C12 C11 112.0(8) . . ?
C15 C12 C11 108.7(12) . . ?
C13 C12 C14 112.6(11) . . ?
C15 C12 C14 111.4(14) . . ?
C11 C12 C14 107.3(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 125.4(5) . . ?
O7 C16 C17 116.6(6) . . ?
O8 C16 C17 117.9(6) . . ?
C20 C17 C19 115.2(14) . . ?
C20 C17 C16 110.9(8) . . ?
C19 C17 C16 105.5(7) . . ?
C20 C17 C18 112.7(15) . . ?
C19 C17 C18 102.8(7) . . ?
C16 C17 C18 109.2(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 124.0(5) . . ?
O10 C21 C22 115.7(6) . . ?
O9 C21 C22 119.8(6) . . ?
C25 C22 C24 114.7(10) . . ?
C25 C22 C21 112.3(7) . . ?
C24 C22 C21 105.3(7) . . ?
C25 C22 C23 107.7(11) . . ?
C24 C22 C23 108.3(11) . . ?
C21 C22 C23 108.3(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 124.8(4) . . ?
O12 C26 C27 116.5(5) . . ?
O11 C26 C27 118.6(5) . . ?
C30 C27 C28 110.7(9) . . ?
C30 C27 C29 114.8(11) . . ?
C28 C27 C29 105.7(9) . . ?
C30 C27 C26 111.2(6) . . ?
C28 C27 C26 109.8(6) . . ?
C29 C27 C26 104.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 124.3(4) . . ?
O14 C31 C32 117.9(4) . . ?
O13 C31 C32 117.6(4) . . ?
C35 C32 C34 111.2(5) . . ?
C35 C32 C31 110.5(4) . . ?
C34 C32 C31 109.4(4) . . ?
C35 C32 C33 109.8(6) . . ?
C34 C32 C33 110.9(7) . . ?
C31 C32 C33 104.9(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 125.3(4) . . ?
O16 C36 C37 116.7(5) . . ?
O15 C36 C37 118.0(5) . . ?
C39 C37 C38 118.1(7) . . ?
C39 C37 C36 108.0(4) . . ?
C38 C37 C36 112.2(5) . . ?
C39 C37 C40 106.2(8) . . ?
C38 C37 C40 102.5(9) . . ?
C36 C37 C40 109.3(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 O18 125.7(4) . . ?
O17 C41 C42 117.6(5) . . ?
O18 C41 C42 116.7(5) . . ?
C45 C42 C43 124.7(8) . . ?
C45 C42 C41 112.0(6) . . ?
C43 C42 C41 108.4(5) . . ?
C45 C42 C44 105.9(9) . . ?
C43 C42 C44 96.7(8) . . ?
C41 C42 C44 106.7(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 125.7(4) . . ?
O20 C46 C47 118.3(4) . . ?
O19 C46 C47 116.0(4) . . ?
C48 C47 C50 110.9(5) . . ?
C48 C47 C46 111.2(4) . . ?
C50 C47 C46 108.8(5) . . ?
C48 C47 C49 110.6(5) . . ?
C50 C47 C49 109.2(5) . . ?
C46 C47 C49 106.0(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 124.9(4) . . ?
O22 C51 C52 117.9(4) . . ?
O21 C51 C52 117.2(4) . . ?
C51 C52 C53 110.5(4) . . ?
C51 C52 C55 110.5(4) . . ?
C53 C52 C55 110.5(5) . . ?
C51 C52 C54 106.3(4) . . ?
C53 C52 C54 110.6(4) . . ?
C55 C52 C54 108.3(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 125.2(4) . . ?
O24 C56 C57 118.7(4) . . ?
O23 C56 C57 116.1(4) . . ?
C56 C57 C60 109.8(4) . . ?
C56 C57 C58 110.6(4) . . ?
C60 C57 C58 111.1(5) . . ?
C56 C57 C59 105.7(4) . . ?
C60 C57 C59 108.8(5) . . ?
C58 C57 C59 110.7(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 125.8(4) . . ?
O26 C61 C62 118.7(4) . . ?
O25 C61 C62 115.5(4) . . ?
C65 C62 C61 110.5(4) . . ?
C65 C62 C64 111.8(5) . . ?
C61 C62 C64 110.0(5) . . ?
C65 C62 C63 109.9(5) . . ?
C61 C62 C63 104.8(4) . . ?
C64 C62 C63 109.6(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 125.7(4) . . ?
O28 C66 C67 118.9(4) . . ?
O27 C66 C67 115.4(4) . . ?
C69 C67 C70 116.5(6) . . ?
C69 C67 C66 107.9(4) . . ?
C70 C67 C66 111.6(4) . . ?
C69 C67 C68 106.5(5) . . ?
C70 C67 C68 106.8(5) . . ?
C66 C67 C68 107.1(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 127.3(5) . . ?
O29 C71 C72 116.6(8) . . ?
O30 C71 C72 116.1(8) . . ?
C74 C72 C73 122.3(13) . . ?
C74 C72 C71 112.7(7) . . ?
C73 C72 C71 106.2(5) . . ?
C74 C72 C75 105.6(12) . . ?
C73 C72 C75 101.8(10) . . ?
C71 C72 C75 106.9(10) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 O31 128.0(4) . . ?
O32 C76 C77 115.7(4) . . ?
O31 C76 C77 116.2(3) . . ?
C82 C77 C78 118.8(3) . . ?
C82 C77 C76 120.4(4) . . ?
C78 C77 C76 120.7(3) . . ?
C77 C78 C79 118.8(4) . . ?
C77 C78 H78 120.6 . . ?
C79 C78 H78 120.6 . . ?
N80 C79 C78 122.2(4) . . ?
N80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
N80 C81 C82 123.0(4) . . ?
N80 C81 H81 118.5 . . ?
C82 C81 H81 118.5 . . ?
C81 C82 C77 118.7(4) . . ?
C81 C82 H82 120.6 . . ?
C77 C82 H82 120.6 . . ?
F11 C83 F9 106.5(5) . . ?
F11 C83 F10 108.2(4) . . ?
F9 C83 F10 106.7(4) . . ?
F11 C83 C84 113.1(4) . . ?
F9 C83 C84 110.2(4) . . ?
F10 C83 C84 111.7(4) . . ?
O33 C84 C85 128.4(5) . . ?
O33 C84 C83 114.2(4) . . ?
C85 C84 C83 117.3(4) . . ?
C86 C85 C84 123.8(4) . . ?
C86 C85 H85 118.1 . . ?
C84 C85 H85 118.1 . . ?
O34 C86 C85 129.2(5) . . ?
O34 C86 C87 112.4(5) . . ?
C85 C86 C87 118.4(5) . . ?
F13 C87 F12 107.0(7) . . ?
F13 C87 F14 106.8(5) . . ?
F12 C87 F14 106.1(6) . . ?
F13 C87 C86 113.8(5) . . ?
F12 C87 C86 109.8(5) . . ?
F14 C87 C86 112.9(6) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C91 113.0(5) . . ?
C93 C92 H92A 109 . . ?
C91 C92 H92A 109 . . ?
C93 C92 H92B 109 . . ?
C91 C92 H92B 109 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 N94 113.3(4) . . ?
C92 C93 H93A 108.9 . . ?
N94 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
N94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
N94 C95 C96 112.0(4) . . ?
N94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
N94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 C97 113.3(4) . . ?
C95 C96 H96A 108.9 . . ?
C97 C96 H96A 108.9 . . ?
C95 C96 H96B 108.9 . . ?
C97 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
F8 Cr1 O30 92.62(17) . . ?
F8 Cr1 O3 89.88(13) . . ?
O30 Cr1 O3 89.86(16) . . ?
F8 Cr1 O1 177.28(14) . . ?
O30 Cr1 O1 89.23(19) . . ?
O3 Cr1 O1 92.11(15) . . ?
F8 Cr1 O32 90.38(11) . . ?
O30 Cr1 O32 96.75(15) . . ?
O3 Cr1 O32 173.36(16) . . ?
O1 Cr1 O32 87.43(13) . . ?
F8 Cr1 F1 85.76(10) . . ?
O30 Cr1 F1 177.94(16) . . ?
O3 Cr1 F1 88.85(13) . . ?
O1 Cr1 F1 92.42(15) . . ?
O32 Cr1 F1 84.55(12) . . ?
F1 Cr2 O4 92.33(14) . . ?
F1 Cr2 F2 87.66(11) . . ?
O4 Cr2 F2 89.86(13) . . ?
F1 Cr2 O2 92.70(16) . . ?
O4 Cr2 O2 93.51(16) . . ?
F2 Cr2 O2 176.59(16) . . ?
F1 Cr2 O5 179.37(17) . . ?
O4 Cr2 O5 87.04(18) . . ?
F2 Cr2 O5 92.34(14) . . ?
O2 Cr2 O5 87.34(18) . . ?
F1 Cr2 O7 89.07(16) . . ?
O4 Cr2 O7 178.21(18) . . ?
F2 Cr2 O7 89.08(13) . . ?
O2 Cr2 O7 87.54(16) . . ?
O5 Cr2 O7 91.6(2) . . ?
F2 Cr3 F3 88.53(10) . . ?
F2 Cr3 O8 92.50(14) . . ?
F3 Cr3 O8 88.94(16) . . ?
F2 Cr3 O6 90.61(19) . . ?
F3 Cr3 O6 178.7(3) . . ?
O8 Cr3 O6 92.0(2) . . ?
F2 Cr3 O9 178.42(16) . . ?
F3 Cr3 O9 93.03(16) . . ?
O8 Cr3 O9 87.3(2) . . ?
O6 Cr3 O9 87.8(2) . . ?
F2 Cr3 O11 90.15(17) . . ?
F3 Cr3 O11 90.49(12) . . ?
O8 Cr3 O11 177.27(19) . . ?
O6 Cr3 O11 88.6(2) . . ?
O9 Cr3 O11 90.1(2) . . ?
F4 Cr4 F3 89.96(9) . . ?
F4 Cr4 O15 91.55(14) . . ?
F3 Cr4 O15 89.94(14) . . ?
F4 Cr4 O13 91.97(13) . . ?
F3 Cr4 O13 177.95(13) . . ?
O15 Cr4 O13 90.7(2) . . ?
F4 Cr4 O10 178.19(14) . . ?
F3 Cr4 O10 91.77(15) . . ?
O15 Cr4 O10 88.0(2) . . ?
O13 Cr4 O10 86.29(17) . . ?
F4 Cr4 O12 90.12(13) . . ?
F3 Cr4 O12 91.74(12) . . ?
O15 Cr4 O12 177.63(19) . . ?
O13 Cr4 O12 87.58(18) . . ?
O10 Cr4 O12 90.3(2) . . ?
F5 Cr5 F4 89.79(9) . . ?
F5 Cr5 O19 91.59(11) . . ?
F4 Cr5 O19 90.39(11) . . ?
F5 Cr5 O14 177.14(13) . . ?
F4 Cr5 O14 92.98(13) . . ?
O19 Cr5 O14 89.10(18) . . ?
F5 Cr5 O17 90.74(13) . . ?
F4 Cr5 O17 178.28(17) . . ?
O19 Cr5 O17 91.22(19) . . ?
O14 Cr5 O17 86.47(15) . . ?
F5 Cr5 O16 89.42(14) . . ?
F4 Cr5 O16 90.74(14) . . ?
O19 Cr5 O16 178.48(17) . . ?
O14 Cr5 O16 89.8(2) . . ?
O17 Cr5 O16 87.6(2) . . ?
F6 Cr6 F5 88.14(9) . . ?
F6 Cr6 O21 91.32(11) . . ?
F5 Cr6 O21 179.42(11) . . ?
F6 Cr6 O18 178.40(13) . . ?
F5 Cr6 O18 93.45(12) . . ?
O21 Cr6 O18 87.09(13) . . ?
F6 Cr6 O23 92.60(10) . . ?
F5 Cr6 O23 88.24(12) . . ?
O21 Cr6 O23 91.57(13) . . ?
O18 Cr6 O23 87.34(13) . . ?
F6 Cr6 O20 90.82(10) . . ?
F5 Cr6 O20 90.55(10) . . ?
O21 Cr6 O20 89.68(12) . . ?
O18 Cr6 O20 89.28(12) . . ?
O23 Cr6 O20 176.33(11) . . ?
F7 Cr7 O25 93.13(13) . . ?
F7 Cr7 O27 92.76(11) . . ?
O25 Cr7 O27 94.13(13) . . ?
F7 Cr7 F6 86.68(9) . . ?
O25 Cr7 F6 177.10(12) . . ?
O27 Cr7 F6 88.77(10) . . ?
F7 Cr7 O22 179.05(12) . . ?
O25 Cr7 O22 87.18(13) . . ?
O27 Cr7 O22 88.11(13) . . ?
F6 Cr7 O22 92.96(10) . . ?
F7 Cr7 O24 89.10(11) . . ?
O25 Cr7 O24 87.80(13) . . ?
O27 Cr7 O24 177.24(12) . . ?
F6 Cr7 O24 89.30(10) . . ?
O22 Cr7 O24 90.02(13) . . ?
F8 Cr8 O29 93.38(15) . . ?
F8 Cr8 O28 88.65(12) . . ?
O29 Cr8 O28 90.54(13) . . ?
F8 Cr8 O26 176.40(11) . . ?
O29 Cr8 O26 89.27(16) . . ?
O28 Cr8 O26 93.77(13) . . ?
F8 Cr8 F7 85.04(10) . . ?
O29 Cr8 F7 178.18(14) . . ?
O28 Cr8 F7 88.52(10) . . ?
O26 Cr8 F7 92.34(11) . . ?
F8 Cr8 O31 90.15(11) . . ?
O29 Cr8 O31 96.67(13) . . ?
O28 Cr8 O31 172.74(11) . . ?
O26 Cr8 O31 87.12(12) . . ?
F7 Cr8 O31 84.25(10) . . ?
Cr2 F1 Cr1 121.83(11) . . ?
Cr3 F2 Cr2 123.09(15) . . ?
Cr4 F3 Cr3 122.75(12) . . ?
Cr4 F4 Cr5 123.07(10) . . ?
Cr5 F5 Cr6 123.02(11) . . ?
Cr6 F6 Cr7 122.32(10) . . ?
Cr7 F7 Cr8 121.03(12) . . ?
Cr1 F8 Cr8 122.35(11) . . ?
O34 Mn1 O34 180 2_575 . ?
O34 Mn1 O33 89.18(12) 2_575 2_575 ?
O34 Mn1 O33 90.82(12) . 2_575 ?
O34 Mn1 O33 90.82(12) 2_575 . ?
O34 Mn1 O33 89.18(12) . . ?
O33 Mn1 O33 179.9990(10) 2_575 . ?
O34 Mn1 N80 92.33(12) 2_575 . ?
O34 Mn1 N80 87.68(12) . . ?
O33 Mn1 N80 89.45(12) 2_575 . ?
O33 Mn1 N80 90.55(12) . . ?
O34 Mn1 N80 87.67(12) 2_575 2_575 ?
O34 Mn1 N80 92.32(12) . 2_575 ?
O33 Mn1 N80 90.55(12) 2_575 2_575 ?
O33 Mn1 N80 89.45(12) . 2_575 ?
N80 Mn1 N80 179.9990(10) . 2_575 ?
C81 N80 C79 118.4(3) . . ?
C81 N80 Mn1 121.1(3) . . ?
C79 N80 Mn1 120.5(3) . . ?
C93 N94 C95 117.9(3) . . ?
C93 N94 H94A 107.8 . . ?
C95 N94 H94A 107.8 . . ?
C93 N94 H94B 107.8 . . ?
C95 N94 H94B 107.8 . . ?
H94A N94 H94B 107.2 . . ?
C1 O1 Cr1 134.2(3) . . ?
C1 O2 Cr2 131.8(4) . . ?
C6 O3 Cr1 130.6(4) . . ?
C6 O4 Cr2 135.4(3) . . ?
C11 O5 Cr2 134.7(4) . . ?
C11 O6 Cr3 129.8(4) . . ?
C16 O7 Cr2 129.7(4) . . ?
C16 O8 Cr3 134.9(4) . . ?
C21 O9 Cr3 135.0(4) . . ?
C21 O10 Cr4 134.7(4) . . ?
C26 O11 Cr3 131.5(4) . . ?
C26 O12 Cr4 136.9(3) . . ?
C31 O13 Cr4 135.0(3) . . ?
C31 O14 Cr5 135.9(3) . . ?
C36 O15 Cr4 136.1(3) . . ?
C36 O16 Cr5 132.6(3) . . ?
C41 O17 Cr5 130.9(3) . . ?
C41 O18 Cr6 133.6(3) . . ?
C46 O19 Cr5 136.9(2) . . ?
C46 O20 Cr6 128.3(3) . . ?
C51 O21 Cr6 128.0(3) . . ?
C51 O22 Cr7 135.0(3) . . ?
C56 O23 Cr6 134.8(2) . . ?
C56 O24 Cr7 128.8(3) . . ?
C61 O25 Cr7 131.7(3) . . ?
C61 O26 Cr8 133.8(3) . . ?
C66 O27 Cr7 134.3(3) . . ?
C66 O28 Cr8 130.7(3) . . ?
C71 O29 Cr8 132.9(4) . . ?
C71 O30 Cr1 133.3(3) . . ?
C76 O31 Cr8 131.5(2) . . ?
C76 O32 Cr1 131.5(3) . . ?
C84 O33 Mn1 124.5(3) . . ?
C86 O34 Mn1 123.9(3) . . ?

# END of CIF
_exptl_crystal_colour            Green
_exptl_crystal_description       Block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/MeCN'
####################################################################### 
# 
# 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_lc30
_database_code_depnum_ccdc_archive 'CCDC 1424329'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2010-04-11T02:32:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC4H3N2)]2[Ni(hfac)2]'
_chemical_formula_sum            'C182 H312 Cr14 F28 N6 Ni3 O68'
_chemical_formula_weight         5106.44
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_Int_Tables_number      56
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   55.0070(14)
_cell_length_b                   17.2341(4)
_cell_length_c                   30.5232(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28935.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10640
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_T_max  0.9268

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_number            120769
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         22.8
_diffrn_reflns_theta_full        22.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             15158
_reflns_number_gt                11390
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 4.4:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains very large solvent 
accessible voids. However, the location of descrete solvent molecules could 
not be determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1135P)²+38.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15099
_refine_ls_number_parameters     1440
_refine_ls_number_restraints     2046
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.03041(11) 0.9674(5) 0.1336(2) 0.0544(17) Uani 1 1 d DU . .
C2 C 0.00550(12) 0.9950(4) 0.1486(2) 0.074(2) Uani 1 1 d DU . .
C3 C 0.00367(18) 1.0813(5) 0.1508(4) 0.124(4) Uani 1 1 d DU . .
H3A H -0.0127 1.096 0.1604 0.186 Uiso 1 1 calc R . .
H3B H 0.0068 1.1033 0.1217 0.186 Uiso 1 1 calc R . .
H3C H 0.0157 1.1013 0.1716 0.186 Uiso 1 1 calc R . .
C4 C -0.00099(19) 0.9608(7) 0.1917(3) 0.143(4) Uani 1 1 d DU . .
H4A H -0.0172 0.9789 0.2005 0.214 Uiso 1 1 calc R . .
H4B H 0.011 0.9768 0.2137 0.214 Uiso 1 1 calc R . .
H4C H -0.0011 0.9041 0.1894 0.214 Uiso 1 1 calc R . .
C5 C -0.01193(16) 0.9655(8) 0.1138(4) 0.162(6) Uani 1 1 d DU . .
H5A H -0.0286 0.981 0.1214 0.243 Uiso 1 1 calc R . .
H5B H -0.011 0.9088 0.1122 0.243 Uiso 1 1 calc R . .
H5C H -0.0075 0.9878 0.0854 0.243 Uiso 1 1 calc R . .
C6 C 0.05689(12) 0.8520(4) 0.0424(2) 0.0540(17) Uani 1 1 d DU . .
C7 C 0.05201(12) 0.8102(4) -0.0004(2) 0.0664(19) Uani 1 1 d DU . .
C8 C 0.03741(17) 0.7381(5) 0.0073(3) 0.101(3) Uani 1 1 d DU . .
H8A H 0.0346 0.7117 -0.0206 0.151 Uiso 1 1 calc R . .
H8B H 0.0218 0.7519 0.0206 0.151 Uiso 1 1 calc R . .
H8C H 0.0463 0.7034 0.0271 0.151 Uiso 1 1 calc R . .
C9 C 0.03875(16) 0.8633(5) -0.0313(2) 0.099(3) Uani 1 1 d DU . .
H9A H 0.0357 0.836 -0.0589 0.148 Uiso 1 1 calc R . .
H9B H 0.0487 0.9094 -0.037 0.148 Uiso 1 1 calc R . .
H9C H 0.0233 0.879 -0.0182 0.148 Uiso 1 1 calc R . .
C10 C 0.07674(15) 0.7885(6) -0.0188(3) 0.114(3) Uani 1 1 d DU . .
H10A H 0.0746 0.7608 -0.0466 0.171 Uiso 1 1 calc R . .
H10B H 0.0853 0.7549 0.002 0.171 Uiso 1 1 calc R . .
H10C H 0.0863 0.8356 -0.0238 0.171 Uiso 1 1 calc R . .
C11 C 0.10213(12) 0.7177(4) 0.1577(2) 0.0578(17) Uani 1 1 d DU . .
C12 C 0.11957(15) 0.6589(4) 0.1391(3) 0.082(2) Uani 1 1 d DU . .
C13 C 0.1374(3) 0.6363(12) 0.1718(4) 0.285(12) Uani 1 1 d DU . .
H13A H 0.1486 0.5981 0.1592 0.427 Uiso 1 1 calc R . .
H13B H 0.1291 0.6135 0.1971 0.427 Uiso 1 1 calc R . .
H13C H 0.1466 0.6821 0.1813 0.427 Uiso 1 1 calc R . .
C14 C 0.1320(2) 0.6854(7) 0.0993(4) 0.166(6) Uani 1 1 d DU . .
H14A H 0.1429 0.6443 0.0887 0.25 Uiso 1 1 calc R . .
H14B H 0.1416 0.7319 0.106 0.25 Uiso 1 1 calc R . .
H14C H 0.12 0.6976 0.0767 0.25 Uiso 1 1 calc R . .
C15 C 0.1043(3) 0.5924(8) 0.1266(8) 0.303(13) Uani 1 1 d DU . .
H15A H 0.1145 0.5518 0.1137 0.455 Uiso 1 1 calc R . .
H15B H 0.0922 0.6091 0.105 0.455 Uiso 1 1 calc R . .
H15C H 0.0961 0.572 0.1526 0.455 Uiso 1 1 calc R . .
C16 C 0.03828(12) 0.7149(4) 0.1862(3) 0.0620(18) Uani 1 1 d DU . .
C17 C 0.01692(17) 0.6610(6) 0.1838(3) 0.107(3) Uani 1 1 d DU . .
C18 C 0.0248(3) 0.5834(7) 0.1952(9) 0.311(13) Uani 1 1 d DU . .
H18A H 0.0109 0.548 0.1943 0.466 Uiso 1 1 calc R . .
H18B H 0.0318 0.5837 0.2248 0.466 Uiso 1 1 calc R . .
H18C H 0.0371 0.5661 0.1742 0.466 Uiso 1 1 calc R . .
C19 C 0.0027(3) 0.6709(11) 0.1449(5) 0.284(12) Uani 1 1 d DU . .
H19A H -0.0114 0.6362 0.1459 0.426 Uiso 1 1 calc R . .
H19B H 0.0127 0.6583 0.1192 0.426 Uiso 1 1 calc R . .
H19C H -0.0028 0.7248 0.1429 0.426 Uiso 1 1 calc R . .
C20 C 0.0004(3) 0.6817(15) 0.2213(7) 0.355(16) Uani 1 1 d DU . .
H20A H -0.0141 0.6491 0.2202 0.532 Uiso 1 1 calc R . .
H20B H -0.0043 0.7364 0.219 0.532 Uiso 1 1 calc R . .
H20C H 0.009 0.6731 0.249 0.532 Uiso 1 1 calc R . .
C21 C 0.06530(14) 0.8517(4) 0.3224(2) 0.0590(18) Uani 1 1 d DU . .
C22 C 0.04375(13) 0.8748(5) 0.3506(2) 0.077(2) Uani 1 1 d DU . .
C23 C 0.0324(2) 0.7996(6) 0.3659(4) 0.157(5) Uani 1 1 d DU . .
H23A H 0.0183 0.811 0.3845 0.236 Uiso 1 1 calc R . .
H23B H 0.0443 0.7698 0.3827 0.236 Uiso 1 1 calc R . .
H23C H 0.0272 0.7692 0.3404 0.236 Uiso 1 1 calc R . .
C24 C 0.0520(2) 0.9195(10) 0.3887(4) 0.206(8) Uani 1 1 d DU . .
H24A H 0.038 0.9337 0.4068 0.31 Uiso 1 1 calc R . .
H24B H 0.0603 0.9667 0.3787 0.31 Uiso 1 1 calc R . .
H24C H 0.0633 0.888 0.406 0.31 Uiso 1 1 calc R . .
C25 C 0.02520(18) 0.9179(7) 0.3249(3) 0.147(5) Uani 1 1 d DU . .
H25A H 0.0115 0.9316 0.344 0.221 Uiso 1 1 calc R . .
H25B H 0.0194 0.8852 0.3008 0.221 Uiso 1 1 calc R . .
H25C H 0.0325 0.9653 0.3129 0.221 Uiso 1 1 calc R . .
C26 C 0.09882(14) 0.6699(4) 0.3092(2) 0.0569(17) Uani 1 1 d DU . .
C27 C 0.09698(14) 0.5884(4) 0.3268(2) 0.069(2) Uani 1 1 d DU . .
C28 C 0.0779(3) 0.5906(8) 0.3610(6) 0.266(11) Uani 1 1 d DU . .
H28A H 0.0756 0.5384 0.373 0.4 Uiso 1 1 calc R . .
H28B H 0.0626 0.6087 0.348 0.4 Uiso 1 1 calc R . .
H28C H 0.0828 0.626 0.3844 0.4 Uiso 1 1 calc R . .
C29 C 0.1191(2) 0.5643(7) 0.3494(6) 0.222(9) Uani 1 1 d DU . .
H29A H 0.117 0.5114 0.3606 0.333 Uiso 1 1 calc R . .
H29B H 0.1223 0.5996 0.374 0.333 Uiso 1 1 calc R . .
H29C H 0.1328 0.5657 0.329 0.333 Uiso 1 1 calc R . .
C30 C 0.0896(4) 0.5356(6) 0.2926(4) 0.271(11) Uani 1 1 d DU . .
H30A H 0.088 0.4832 0.3047 0.407 Uiso 1 1 calc R . .
H30B H 0.1019 0.5354 0.2693 0.407 Uiso 1 1 calc R . .
H30C H 0.074 0.5524 0.2805 0.407 Uiso 1 1 calc R . .
C31 C 0.14080(14) 0.8800(5) 0.4022(2) 0.069(2) Uani 1 1 d DU . .
C32 C 0.14176(16) 0.8672(5) 0.4516(2) 0.090(3) Uani 1 1 d DU . .
C33 C 0.1186(2) 0.9033(7) 0.4695(3) 0.137(4) Uani 1 1 d DU . .
H33A H 0.118 0.8966 0.5014 0.206 Uiso 1 1 calc R . .
H33B H 0.1044 0.8777 0.4563 0.206 Uiso 1 1 calc R . .
H33C H 0.1183 0.9587 0.4624 0.206 Uiso 1 1 calc R . .
C34 C 0.16347(19) 0.9062(6) 0.4712(3) 0.128(4) Uani 1 1 d DU . .
H34A H 0.1635 0.8981 0.503 0.192 Uiso 1 1 calc R . .
H34B H 0.1628 0.9619 0.4649 0.192 Uiso 1 1 calc R . .
H34C H 0.1783 0.8841 0.4586 0.192 Uiso 1 1 calc R . .
C35 C 0.14140(19) 0.7821(5) 0.4618(3) 0.108(3) Uani 1 1 d DU . .
H35A H 0.1416 0.7746 0.4936 0.162 Uiso 1 1 calc R . .
H35B H 0.1557 0.7572 0.4488 0.162 Uiso 1 1 calc R . .
H35C H 0.1266 0.7588 0.4495 0.162 Uiso 1 1 calc R . .
C36 C 0.12973(16) 1.1478(6) 0.3438(3) 0.087(3) Uani 1 1 d DU . .
C37 C 0.1129(2) 1.2006(7) 0.3699(4) 0.132(4) Uani 1 1 d DU . .
C38 C 0.1267(3) 1.2348(10) 0.4055(5) 0.230(9) Uani 1 1 d DU . .
H38A H 0.1161 1.2691 0.4226 0.345 Uiso 1 1 calc R . .
H38B H 0.1403 1.2648 0.3935 0.345 Uiso 1 1 calc R . .
H38C H 0.133 1.1935 0.4245 0.345 Uiso 1 1 calc R . .
C39 C 0.1032(4) 1.2624(11) 0.3410(6) 0.303(13) Uani 1 1 d DU . .
H39A H 0.0938 1.2388 0.3173 0.455 Uiso 1 1 calc R . .
H39B H 0.1168 1.2921 0.3286 0.455 Uiso 1 1 calc R . .
H39C H 0.0928 1.2971 0.3581 0.455 Uiso 1 1 calc R . .
C40 C 0.0921(3) 1.1552(9) 0.3860(6) 0.261(11) Uani 1 1 d DU . .
H40A H 0.083 1.1342 0.361 0.391 Uiso 1 1 calc R . .
H40B H 0.0814 1.1887 0.4034 0.391 Uiso 1 1 calc R . .
H40C H 0.0979 1.1123 0.4042 0.391 Uiso 1 1 calc R . .
C41 C 0.19498(15) 1.0960(5) 0.3442(3) 0.086(3) Uani 1 1 d DU . .
C42 C 0.2173(2) 1.1112(7) 0.3707(4) 0.141(5) Uani 1 1 d DU . .
C43 C 0.2380(2) 1.1216(14) 0.3427(5) 0.255(10) Uani 1 1 d DU . .
H43A H 0.2524 1.1328 0.3605 0.382 Uiso 1 1 calc R . .
H43B H 0.2349 1.165 0.3227 0.382 Uiso 1 1 calc R . .
H43C H 0.2407 1.0742 0.3257 0.382 Uiso 1 1 calc R . .
C44 C 0.2202(3) 1.0579(11) 0.4064(6) 0.284(12) Uani 1 1 d DU . .
H44A H 0.2052 1.0569 0.4238 0.426 Uiso 1 1 calc R . .
H44B H 0.2338 1.0746 0.4248 0.426 Uiso 1 1 calc R . .
H44C H 0.2235 1.0059 0.3948 0.426 Uiso 1 1 calc R . .
C45 C 0.2138(4) 1.1909(11) 0.3902(7) 0.323(14) Uani 1 1 d DU . .
H45A H 0.1994 1.1908 0.409 0.485 Uiso 1 1 calc R . .
H45B H 0.2117 1.2288 0.3666 0.485 Uiso 1 1 calc R . .
H45C H 0.2281 1.2048 0.4076 0.485 Uiso 1 1 calc R . .
C46 C 0.16996(15) 1.3167(4) 0.2446(3) 0.075(2) Uani 1 1 d DU . .
C47 C 0.18056(18) 1.3944(4) 0.2581(3) 0.098(3) Uani 1 1 d DU . .
C48 C 0.20673(19) 1.3929(7) 0.2456(6) 0.200(7) Uani 1 1 d DU . .
H48A H 0.2144 1.4421 0.254 0.299 Uiso 1 1 calc R . .
H48B H 0.2082 1.3855 0.2139 0.299 Uiso 1 1 calc R . .
H48C H 0.2149 1.3501 0.2609 0.299 Uiso 1 1 calc R . .
C49 C 0.1681(2) 1.4600(5) 0.2352(4) 0.141(4) Uani 1 1 d DU . .
H49A H 0.1754 1.5093 0.2446 0.212 Uiso 1 1 calc R . .
H49B H 0.1508 1.4597 0.2425 0.212 Uiso 1 1 calc R . .
H49C H 0.1701 1.4542 0.2035 0.212 Uiso 1 1 calc R . .
C50 C 0.1773(3) 1.4035(7) 0.3065(4) 0.219(8) Uani 1 1 d DU . .
H50A H 0.1841 1.4534 0.3158 0.328 Uiso 1 1 calc R . .
H50B H 0.1858 1.3613 0.3217 0.328 Uiso 1 1 calc R . .
H50C H 0.16 1.4018 0.3137 0.328 Uiso 1 1 calc R . .
C51 C 0.18942(14) 1.1441(5) 0.1850(3) 0.077(2) Uani 1 1 d DU . .
C52 C 0.21209(16) 1.1200(7) 0.1599(4) 0.117(3) Uani 1 1 d DU . .
C53 C 0.2177(3) 1.0380(9) 0.1678(8) 0.316(13) Uani 1 1 d DU . .
H53A H 0.2324 1.0237 0.1517 0.474 Uiso 1 1 calc R . .
H53B H 0.2041 1.0059 0.1577 0.474 Uiso 1 1 calc R . .
H53C H 0.2202 1.0297 0.1992 0.474 Uiso 1 1 calc R . .
C54 C 0.2101(4) 1.1372(18) 0.1140(5) 0.375(16) Uani 1 1 d DU . .
H54A H 0.2249 1.1202 0.0988 0.563 Uiso 1 1 calc R . .
H54B H 0.208 1.1933 0.11 0.563 Uiso 1 1 calc R . .
H54C H 0.196 1.11 0.1017 0.563 Uiso 1 1 calc R . .
C55 C 0.2324(2) 1.1637(12) 0.1794(7) 0.289(12) Uani 1 1 d DU . .
H55A H 0.2476 1.1491 0.1649 0.433 Uiso 1 1 calc R . .
H55B H 0.2335 1.1516 0.2107 0.433 Uiso 1 1 calc R . .
H55C H 0.2296 1.2194 0.1756 0.433 Uiso 1 1 calc R . .
C56 C 0.09110(16) 1.2742(4) 0.1680(3) 0.073(2) Uani 1 1 d DU . .
C57 C 0.07092(18) 1.3280(5) 0.1839(3) 0.105(3) Uani 1 1 d DU . .
C58 C 0.0468(2) 1.2932(8) 0.1757(5) 0.193(7) Uani 1 1 d DU . .
H58A H 0.0341 1.3286 0.1861 0.29 Uiso 1 1 calc R . .
H58B H 0.0455 1.2437 0.1914 0.29 Uiso 1 1 calc R . .
H58C H 0.0447 1.2843 0.1442 0.29 Uiso 1 1 calc R . .
C59 C 0.0732(3) 1.3453(10) 0.2305(4) 0.223(9) Uani 1 1 d DU . .
H59A H 0.0598 1.3793 0.2395 0.335 Uiso 1 1 calc R . .
H59B H 0.0887 1.3713 0.2359 0.335 Uiso 1 1 calc R . .
H59C H 0.0725 1.2969 0.2473 0.335 Uiso 1 1 calc R . .
C60 C 0.0735(3) 1.3989(7) 0.1571(7) 0.275(11) Uani 1 1 d DU . .
H60A H 0.0609 1.4362 0.1653 0.413 Uiso 1 1 calc R . .
H60B H 0.0718 1.3856 0.126 0.413 Uiso 1 1 calc R . .
H60C H 0.0896 1.4219 0.1622 0.413 Uiso 1 1 calc R . .
C61 C 0.13977(16) 1.2968(4) 0.0887(3) 0.076(2) Uani 1 1 d DU . .
C62 C 0.1507(2) 1.3563(5) 0.0578(3) 0.105(3) Uani 1 1 d DU . .
C63 C 0.1496(3) 1.4330(5) 0.0776(4) 0.200(7) Uani 1 1 d DU . .
H63A H 0.1573 1.4708 0.0582 0.3 Uiso 1 1 calc R . .
H63B H 0.1581 1.4323 0.1059 0.3 Uiso 1 1 calc R . .
H63C H 0.1325 1.4476 0.0822 0.3 Uiso 1 1 calc R . .
C64 C 0.1768(3) 1.3380(11) 0.0531(7) 0.325(14) Uani 1 1 d DU . .
H64A H 0.1787 1.2855 0.0413 0.487 Uiso 1 1 calc R . .
H64B H 0.1848 1.3411 0.0818 0.487 Uiso 1 1 calc R . .
H64C H 0.1844 1.3753 0.0331 0.487 Uiso 1 1 calc R . .
C65 C 0.1397(4) 1.3523(11) 0.0151(4) 0.318(13) Uani 1 1 d DU . .
H65A H 0.1421 1.3004 0.0028 0.477 Uiso 1 1 calc R . .
H65B H 0.1472 1.391 -0.0042 0.477 Uiso 1 1 calc R . .
H65C H 0.1222 1.3628 0.0176 0.477 Uiso 1 1 calc R . .
C66 C 0.12171(13) 1.0355(5) 0.0407(2) 0.0602(18) Uani 1 1 d DU . .
C67 C 0.14017(14) 1.0116(5) 0.0068(2) 0.077(2) Uani 1 1 d DU . .
C68 C 0.1402(2) 0.9263(6) 0.0001(4) 0.147(5) Uani 1 1 d DU . .
H68A H 0.1523 0.9127 -0.0221 0.221 Uiso 1 1 calc R . .
H68B H 0.1241 0.9096 -0.0097 0.221 Uiso 1 1 calc R . .
H68C H 0.1442 0.9004 0.0278 0.221 Uiso 1 1 calc R . .
C69 C 0.16510(16) 1.0352(8) 0.0192(4) 0.154(5) Uani 1 1 d DU . .
H69A H 0.1765 1.0192 -0.0038 0.232 Uiso 1 1 calc R . .
H69B H 0.1696 1.0104 0.0469 0.232 Uiso 1 1 calc R . .
H69C H 0.1657 1.0917 0.0226 0.232 Uiso 1 1 calc R . .
C70 C 0.1324(3) 1.0499(9) -0.0352(3) 0.187(7) Uani 1 1 d DU . .
H70A H 0.1439 1.0366 -0.0585 0.281 Uiso 1 1 calc R . .
H70B H 0.1321 1.1063 -0.0311 0.281 Uiso 1 1 calc R . .
H70C H 0.1161 1.0318 -0.0432 0.281 Uiso 1 1 calc R . .
C71 C 0.06605(14) 1.1487(5) 0.0334(2) 0.072(2) Uani 1 1 d DU . .
C72 C 0.05087(19) 1.1897(6) -0.0008(4) 0.131(4) Uani 1 1 d DU . .
C73 C 0.0270(2) 1.1594(12) -0.0019(7) 0.306(13) Uani 1 1 d DU . .
H73A H 0.0276 1.1027 0.0005 0.459 Uiso 1 1 calc R . .
H73B H 0.0192 1.1739 -0.0296 0.459 Uiso 1 1 calc R . .
H73C H 0.0176 1.1806 0.0226 0.459 Uiso 1 1 calc R . .
C74 C 0.0575(3) 1.2697(6) -0.0080(4) 0.171(6) Uani 1 1 d DU . .
H74A H 0.0752 1.2749 -0.0065 0.257 Uiso 1 1 calc R . .
H74B H 0.05 1.3022 0.0146 0.257 Uiso 1 1 calc R . .
H74C H 0.0518 1.2862 -0.0369 0.257 Uiso 1 1 calc R . .
C75 C 0.0597(4) 1.1554(10) -0.0457(4) 0.280(12) Uani 1 1 d DU . .
H75A H 0.0767 1.1701 -0.0506 0.42 Uiso 1 1 calc R . .
H75B H 0.0496 1.176 -0.0695 0.42 Uiso 1 1 calc R . .
H75C H 0.0584 1.0987 -0.045 0.42 Uiso 1 1 calc R . .
C76 C 0.17108(14) 0.8511(5) 0.2907(2) 0.066(2) Uani 1 1 d U . .
C77 C 0.19128(14) 0.8246(5) 0.2609(3) 0.075(2) Uani 1 1 d U . .
C78 C 0.21114(17) 0.8688(6) 0.2516(3) 0.108(3) Uani 1 1 d U . .
H78 H 0.2134 0.9168 0.2664 0.129 Uiso 1 1 calc R . .
C79 C 0.22761(15) 0.8450(6) 0.2217(3) 0.093(3) Uani 0.5 1 d U . .
H79 H 0.2414 0.8766 0.2163 0.112 Uiso 0.5 1 calc R . .
C80 C 0.20697(16) 0.7380(5) 0.2092(3) 0.090(3) Uani 0.5 1 d U . .
H80 H 0.2055 0.6897 0.1944 0.108 Uiso 0.5 1 calc R . .
C81 C 0.19006(17) 0.7578(6) 0.2381(3) 0.102(3) Uani 1 1 d U . .
H81 H 0.1767 0.7239 0.2428 0.123 Uiso 1 1 calc R . .
C87 C 0.16406(18) 0.8936(6) 0.1425(3) 0.110(3) Uani 1 1 d U . .
H87A H 0.177 0.8558 0.148 0.166 Uiso 1 1 calc R . .
H87B H 0.1712 0.942 0.1315 0.166 Uiso 1 1 calc R . .
H87C H 0.1527 0.8727 0.1207 0.166 Uiso 1 1 calc R . .
C88 C 0.1508(2) 0.9094(7) 0.1841(3) 0.124(4) Uani 1 1 d U . .
H88A H 0.1442 0.8597 0.1953 0.149 Uiso 1 1 calc R . .
H88B H 0.1626 0.929 0.206 0.149 Uiso 1 1 calc R . .
C89 C 0.13095(13) 0.9643(5) 0.1809(2) 0.0672(19) Uani 1 1 d U . .
H89A H 0.1378 1.0149 0.1719 0.081 Uiso 1 1 calc R . .
H89B H 0.12 0.9467 0.1572 0.081 Uiso 1 1 calc R . .
C90 C 0.09640(13) 1.0301(4) 0.2184(2) 0.070(2) Uani 1 1 d U . .
H90A H 0.085 1.0125 0.1954 0.084 Uiso 1 1 calc R . .
H90B H 0.1027 1.0814 0.2092 0.084 Uiso 1 1 calc R . .
C91 C 0.08274(19) 1.0409(7) 0.2581(3) 0.117(3) Uani 1 1 d U . .
H91A H 0.094 1.0597 0.2811 0.14 Uiso 1 1 calc R . .
H91B H 0.0765 0.9897 0.2676 0.14 Uiso 1 1 calc R . .
C92 C 0.06197(19) 1.0951(6) 0.2557(4) 0.127(4) Uani 1 1 d U . .
H92A H 0.0546 1.1003 0.2847 0.191 Uiso 1 1 calc R . .
H92B H 0.0499 1.075 0.235 0.191 Uiso 1 1 calc R . .
H92C H 0.0677 1.146 0.2457 0.191 Uiso 1 1 calc R . .
Cr1 Cr 0.073709(19) 1.00141(6) 0.08060(3) 0.0547(3) Uani 1 1 d U . .
Cr2 Cr 0.10587(2) 1.16584(6) 0.09749(4) 0.0614(3) Uani 1 1 d U . .
Cr3 Cr 0.14291(2) 1.23098(7) 0.17801(4) 0.0659(4) Uani 1 1 d U . .
Cr4 Cr 0.16538(2) 1.15070(7) 0.27038(4) 0.0716(4) Uani 1 1 d U . .
Cr5 Cr 0.15185(2) 0.99421(6) 0.33311(3) 0.0654(5) Uani 0.722(16) 1 d PU . .
Ni5 Ni 0.15185(2) 0.99421(6) 0.33311(3) 0.0654(5) Uani 0.278(16) 1 d PU . .
Cr6 Cr 0.119586(16) 0.82630(5) 0.31755(3) 0.0518(4) Uani 0.278(16) 1 d PU . .
Ni6 Ni 0.119586(16) 0.82630(5) 0.31755(3) 0.0518(4) Uani 0.722(16) 1 d PU . .
Cr7 Cr 0.078421(19) 0.77392(6) 0.24045(3) 0.0508(3) Uani 1 1 d U . .
Cr8 Cr 0.065360(18) 0.83429(6) 0.13726(3) 0.0486(3) Uani 1 1 d U . .
F1 F 0.08755(6) 1.07911(18) 0.11792(11) 0.0540(9) Uani 1 1 d U . .
F2 F 0.12906(6) 1.14902(19) 0.14318(11) 0.0566(9) Uani 1 1 d U . .
F3 F 0.13949(7) 1.1667(2) 0.22885(11) 0.0626(10) Uani 1 1 d U . .
F4 F 0.15517(6) 1.0454(2) 0.27555(11) 0.0590(9) Uani 1 1 d U . .
F5 F 0.12456(6) 0.9399(2) 0.30827(11) 0.0567(9) Uani 1 1 d U . .
F6 F 0.10774(6) 0.82518(19) 0.25520(10) 0.0514(9) Uani 1 1 d U . .
F7 F 0.07312(6) 0.85523(19) 0.19742(10) 0.0496(8) Uani 1 1 d U . .
F8 F 0.08449(6) 0.92290(18) 0.12060(10) 0.0490(8) Uani 1 1 d U . .
N1 N 0.22532(11) 0.7820(5) 0.2003(2) 0.0805(19) Uani 1 1 d U . .
N2 N 0.11645(13) 0.9768(4) 0.2195(2) 0.089(2) Uani 1 1 d U . .
H2A H 0.1104 0.9294 0.228 0.107 Uiso 1 1 calc R . .
H2B H 0.1268 0.9931 0.2414 0.107 Uiso 1 1 calc R . .
N79 N 0.22761(15) 0.8450(6) 0.2217(3) 0.093(3) Uani 0.5 1 d U . .
N80 N 0.20697(16) 0.7380(5) 0.2092(3) 0.090(3) Uani 0.5 1 d U . .
O1 O 0.03613(8) 0.8989(3) 0.14363(15) 0.0610(12) Uani 1 1 d U . .
O2 O 0.04306(9) 1.0129(3) 0.11217(18) 0.0712(13) Uani 1 1 d U . .
O3 O 0.05827(9) 0.8120(3) 0.07591(15) 0.0665(13) Uani 1 1 d U . .
O4 O 0.05986(10) 0.9240(3) 0.04148(15) 0.0762(14) Uani 1 1 d U . .
O5 O 0.09408(8) 0.7688(3) 0.13151(14) 0.0608(12) Uani 1 1 d U . .
O6 O 0.09627(8) 0.7109(2) 0.19719(15) 0.0597(12) Uani 1 1 d U . .
O7 O 0.04512(9) 0.7458(3) 0.15157(15) 0.0665(13) Uani 1 1 d U . .
O8 O 0.04778(8) 0.7240(3) 0.22318(16) 0.0685(13) Uani 1 1 d U . .
O9 O 0.06013(8) 0.8343(3) 0.28248(14) 0.0643(12) Uani 1 1 d U . .
O10 O 0.08573(9) 0.8474(3) 0.33915(14) 0.0582(11) Uani 1 1 d U . .
O11 O 0.08262(9) 0.6899(3) 0.28157(15) 0.0655(12) Uani 1 1 d U . .
O12 O 0.11519(9) 0.7116(3) 0.32291(15) 0.0635(12) Uani 1 1 d U . .
O13 O 0.13144(9) 0.8294(3) 0.37893(15) 0.0668(13) Uani 1 1 d U . .
O14 O 0.14857(11) 0.9451(3) 0.38973(15) 0.0897(17) Uani 1 1 d U . .
O15 O 0.15293(9) 0.8077(3) 0.29246(15) 0.0662(13) Uani 1 1 d U . .
O16 O 0.13012(11) 1.0783(3) 0.35180(17) 0.0862(17) Uani 1 1 d U . .
O17 O 0.14407(13) 1.1838(3) 0.31653(18) 0.0955(18) Uani 1 1 d U . .
O18 O 0.18050(11) 1.0475(3) 0.35721(17) 0.0905(17) Uani 1 1 d U . .
O19 O 0.19270(12) 1.1345(4) 0.3095(2) 0.111(2) Uani 1 1 d U . .
O20 O 0.17462(8) 0.9143(3) 0.31005(17) 0.0700(13) Uani 1 1 d U . .
O21 O 0.17664(12) 1.2575(4) 0.2650(2) 0.101(2) Uani 1 1 d U . .
O22 O 0.15646(12) 1.3154(3) 0.2127(2) 0.0939(18) Uani 1 1 d U . .
O23 O 0.18701(10) 1.1200(3) 0.2226(2) 0.0931(18) Uani 1 1 d U . .
O24 O 0.17498(10) 1.1905(4) 0.16590(17) 0.0843(16) Uani 1 1 d U . .
O25 O 0.11051(12) 1.2751(3) 0.18811(18) 0.0822(15) Uani 1 1 d U . .
O26 O 0.08689(10) 1.2338(3) 0.1348(2) 0.0851(16) Uani 1 1 d U . .
O27 O 0.14698(11) 1.2974(3) 0.12712(19) 0.0965(19) Uani 1 1 d U . .
O28 O 0.12414(12) 1.2521(3) 0.07405(17) 0.0939(18) Uani 1 1 d U . .
O29 O 0.12471(9) 1.0996(3) 0.05864(16) 0.0790(15) Uani 1 1 d U . .
O30 O 0.10395(10) 0.9920(3) 0.04757(15) 0.0718(14) Uani 1 1 d U . .
O31 O 0.08233(12) 1.1865(3) 0.05121(19) 0.0934(18) Uani 1 1 d U . .
O32 O 0.06170(10) 1.0790(3) 0.04011(17) 0.0879(17) Uani 1 1 d U . .
O33 O 0.22647(12) 0.7843(5) 0.1047(2) 0.0945(18) Uani 1 1 d U . .
O34 O 0.23518(11) 0.6431(3) 0.1471(2) 0.0907(16) Uani 1 1 d U . .
Ni8 Ni 0.25 0.75 0.15226(5) 0.0754(4) Uani 1 2 d SU . .
C82 C 0.2158(3) 0.5390(9) 0.1124(5) 0.162(6) Uani 1 1 d DU . .
C83A C 0.2197(3) 0.6271(10) 0.1196(7) 0.082(5) Uani 0.5 1 d PU . .
C84A C 0.2098(3) 0.6705(13) 0.0861(7) 0.101(6) Uani 0.5 1 d PU . .
H84A H 0.1994 0.6466 0.0652 0.121 Uiso 0.5 1 calc PR . .
C85A C 0.2150(3) 0.7477(12) 0.0826(6) 0.077(5) Uani 0.5 1 d PU . .
C83B C 0.2378(4) 0.6047(12) 0.1095(7) 0.097(6) Uani 0.5 1 d PU . .
C84B C 0.2457(4) 0.8865(13) 0.0751(8) 0.119(7) Uani 0.5 1 d PU . .
H84B H 0.2463 0.9216 0.0511 0.143 Uiso 0.5 1 calc PR . .
C85B C 0.2284(4) 0.8275(15) 0.0751(8) 0.105(6) Uani 0.5 1 d PU . .
C86 C 0.2067(3) 0.8046(10) 0.0391(5) 0.171(7) Uani 1 1 d DU . .
F9A F 0.1922(3) 0.5372(12) 0.1282(9) 0.185(7) Uani 0.5 1 d PDU . .
F10A F 0.2120(5) 0.5176(17) 0.0699(6) 0.220(9) Uani 0.5 1 d PDU . .
F11A F 0.2253(4) 0.4854(13) 0.1323(11) 0.204(10) Uani 0.5 1 d PDU . .
F12A F 0.1844(3) 0.8057(15) 0.0489(5) 0.160(6) Uani 0.5 1 d PDU . .
F13A F 0.2105(4) 0.7522(10) 0.0098(5) 0.155(6) Uani 0.5 1 d PDU . .
F14A F 0.2112(4) 0.8721(11) 0.0163(9) 0.223(9) Uani 0.5 1 d PDU . .
F9B F 0.2139(5) 0.5138(12) 0.1521(6) 0.188(9) Uani 0.5 1 d PDU . .
F10B F 0.1965(5) 0.5600(17) 0.0937(11) 0.251(12) Uani 0.5 1 d PDU . .
F11B F 0.2273(4) 0.4884(12) 0.0898(9) 0.190(8) Uani 0.5 1 d PDU . .
F12B F 0.1876(5) 0.7618(16) 0.0321(12) 0.282(17) Uani 0.5 1 d PDU . .
F13B F 0.2212(4) 0.7987(19) 0.0080(8) 0.220(11) Uani 0.5 1 d PDU . .
F14B F 0.1996(4) 0.8703(11) 0.0507(6) 0.178(7) Uani 0.5 1 d PDU . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O2 1.235(8) . ?
C1 O1 1.261(8) . ?
C1 C2 1.521(8) . ?
C2 C4 1.485(10) . ?
C2 C3 1.492(9) . ?
C2 C5 1.518(9) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 O3 1.236(8) . ?
C6 O4 1.252(8) . ?
C6 C7 1.515(8) . ?
C7 C8 1.499(9) . ?
C7 C9 1.503(9) . ?
C7 C10 1.520(9) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O6 1.254(8) . ?
C11 O5 1.268(8) . ?
C11 C12 1.507(9) . ?
C12 C13 1.454(11) . ?
C12 C14 1.467(10) . ?
C12 C15 1.471(12) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O7 1.243(8) . ?
C16 O8 1.253(8) . ?
C16 C17 1.499(9) . ?
C17 C19 1.433(11) . ?
C17 C18 1.448(12) . ?
C17 C20 1.501(13) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O10 1.237(8) . ?
C21 O9 1.285(8) . ?
C21 C22 1.519(8) . ?
C22 C24 1.468(10) . ?
C22 C25 1.486(9) . ?
C22 C23 1.514(10) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O12 1.226(8) . ?
C26 O11 1.274(8) . ?
C26 C27 1.507(8) . ?
C27 C30 1.444(11) . ?
C27 C29 1.459(10) . ?
C27 C28 1.481(11) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O13 1.238(8) . ?
C31 O14 1.259(9) . ?
C31 C32 1.525(9) . ?
C32 C34 1.495(10) . ?
C32 C35 1.500(9) . ?
C32 C33 1.521(10) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O16 1.223(11) . ?
C36 O17 1.303(11) . ?
C36 C37 1.523(10) . ?
C37 C38 1.452(12) . ?
C37 C40 1.472(12) . ?
C37 C39 1.481(13) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O18 1.220(9) . ?
C41 O19 1.255(9) . ?
C41 C42 1.496(10) . ?
C42 C44 1.432(11) . ?
C42 C43 1.433(12) . ?
C42 C45 1.510(13) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O22 1.226(9) . ?
C46 O21 1.249(9) . ?
C46 C47 1.518(9) . ?
C47 C48 1.489(11) . ?
C47 C49 1.495(10) . ?
C47 C50 1.496(11) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 O23 1.229(10) . ?
C51 O24 1.269(10) . ?
C51 C52 1.522(10) . ?
C52 C54 1.436(13) . ?
C52 C53 1.465(13) . ?
C52 C55 1.474(12) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O25 1.231(9) . ?
C56 O26 1.253(9) . ?
C56 C57 1.525(10) . ?
C57 C59 1.457(11) . ?
C57 C60 1.477(11) . ?
C57 C58 1.478(11) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O27 1.237(9) . ?
C61 O28 1.239(9) . ?
C61 C62 1.517(9) . ?
C62 C65 1.441(12) . ?
C62 C63 1.455(11) . ?
C62 C64 1.479(13) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O29 1.243(8) . ?
C66 O30 1.250(8) . ?
C66 C67 1.509(9) . ?
C67 C69 1.480(10) . ?
C67 C68 1.483(10) . ?
C67 C70 1.503(10) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O31 1.233(9) . ?
C71 O32 1.241(9) . ?
C71 C72 1.513(10) . ?
C72 C73 1.414(12) . ?
C72 C74 1.443(11) . ?
C72 C75 1.570(13) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O15 1.249(9) . ?
C76 O20 1.254(9) . ?
C76 C77 1.506(11) . ?
C77 C81 1.347(12) . ?
C77 C78 1.362(12) . ?
C78 C79 1.351(12) . ?
C78 H78 0.95 . ?
C79 N1 1.272(10) . ?
C79 H79 0.95 . ?
C80 N1 1.290(10) . ?
C80 C81 1.327(11) . ?
C80 H80 0.95 . ?
C81 H81 0.95 . ?
C87 C88 1.490(12) . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C88 C89 1.446(12) . ?
C88 H88A 0.99 . ?
C88 H88B 0.99 . ?
C89 N2 1.438(9) . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C90 N2 1.436(9) . ?
C90 C91 1.437(11) . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C91 C92 1.477(12) . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
Cr1 F1 1.916(3) . ?
Cr1 F8 1.917(3) . ?
Cr1 O32 1.937(5) . ?
Cr1 O4 1.946(5) . ?
Cr1 O30 1.952(5) . ?
Cr1 O2 1.952(5) . ?
Cr2 F1 1.907(3) . ?
Cr2 F2 1.912(4) . ?
Cr2 O28 1.931(5) . ?
Cr2 O26 1.938(6) . ?
Cr2 O29 1.945(5) . ?
Cr2 O31 1.949(6) . ?
Cr3 F3 1.916(4) . ?
Cr3 F2 1.925(3) . ?
Cr3 O24 1.933(6) . ?
Cr3 O27 1.943(5) . ?
Cr3 O22 1.947(5) . ?
Cr3 O25 1.962(6) . ?
Cr4 F4 1.906(4) . ?
Cr4 O17 1.919(6) . ?
Cr4 F3 1.926(4) . ?
Cr4 O19 1.940(6) . ?
Cr4 O21 1.949(6) . ?
Cr4 O23 1.955(6) . ?
Cr5 F5 1.925(3) . ?
Cr5 O14 1.933(5) . ?
Cr5 O16 1.964(6) . ?
Cr5 O18 1.967(5) . ?
Cr5 F4 1.975(3) . ?
Cr5 O20 1.990(5) . ?
Cr6 O13 1.984(4) . ?
Cr6 F5 1.997(3) . ?
Cr6 O12 1.997(5) . ?
Cr6 O10 2.009(5) . ?
Cr6 F6 2.012(3) . ?
Cr6 O15 2.013(5) . ?
Cr7 F6 1.893(3) . ?
Cr7 O11 1.930(5) . ?
Cr7 O9 1.935(4) . ?
Cr7 F7 1.943(3) . ?
Cr7 O8 1.965(5) . ?
Cr7 O6 1.972(4) . ?
Cr8 F7 1.919(3) . ?
Cr8 F8 1.923(3) . ?
Cr8 O7 1.938(5) . ?
Cr8 O5 1.950(5) . ?
Cr8 O3 1.951(4) . ?
Cr8 O1 1.965(5) . ?
N1 Ni8 2.074(7) . ?
N2 H2A 0.92 . ?
N2 H2B 0.92 . ?
O33 C85A 1.119(19) . ?
O33 C85B 1.18(3) . ?
O33 Ni8 2.032(7) . ?
O34 C83A 1.228(19) . ?
O34 C83B 1.33(2) . ?
O34 Ni8 2.021(6) . ?
Ni8 O34 2.021(6) 2_565 ?
Ni8 O33 2.032(7) 2_565 ?
Ni8 N1 2.074(7) 2_565 ?
C82 F11A 1.222(17) . ?
C82 F10B 1.262(17) . ?
C82 F11B 1.280(17) . ?
C82 F9B 1.292(16) . ?
C82 F10A 1.365(17) . ?
C82 F9A 1.386(17) . ?
C82 C83A 1.55(2) . ?
C82 C83B 1.66(2) . ?
C83A C83B 1.11(2) . ?
C83A C84A 1.38(3) . ?
C83A F10B 1.89(3) . ?
C84A C85A 1.36(3) . ?
C84A C83B 2.04(3) . ?
C84A H84A 0.95 . ?
C85A C85B 1.58(3) . ?
C85A C86 1.71(2) . ?
C83B C84B 1.40(3) 2_565 ?
C84B C85B 1.39(3) . ?
C84B C83B 1.40(3) 2_565 ?
C84B H84B 0.95 . ?
C85B C86 1.67(3) . ?
C85B F14B 1.90(3) . ?
C86 F13B 1.243(17) . ?
C86 F14B 1.249(16) . ?
C86 F12A 1.266(16) . ?
C86 F13A 1.288(16) . ?
C86 F12B 1.302(18) . ?
C86 F14A 1.378(17) . ?
F9A F10B 1.15(3) . ?
F9A F9B 1.46(3) . ?
F10A F11B 1.15(3) . ?
F10A F10B 1.34(3) . ?
F11A F9B 1.00(2) . ?
F11A F11B 1.30(3) . ?
F12A F12B 0.93(3) . ?
F12A F14B 1.39(2) . ?
F13A F13B 1.00(3) . ?
F13A F12B 1.44(3) . ?
F14A F14B 1.23(2) . ?
F14A F13B 1.40(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
O2 C1 O1 125.7(6) . . ?
O2 C1 C2 118.0(7) . . ?
O1 C1 C2 116.3(7) . . ?
C4 C2 C3 109.9(8) . . ?
C4 C2 C5 109.6(9) . . ?
C3 C2 C5 108.7(8) . . ?
C4 C2 C1 111.1(7) . . ?
C3 C2 C1 112.7(7) . . ?
C5 C2 C1 104.7(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 124.3(6) . . ?
O3 C6 C7 117.3(6) . . ?
O4 C6 C7 118.3(6) . . ?
C8 C7 C9 110.1(6) . . ?
C8 C7 C6 110.7(6) . . ?
C9 C7 C6 109.8(6) . . ?
C8 C7 C10 109.4(7) . . ?
C9 C7 C10 110.6(7) . . ?
C6 C7 C10 106.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 125.6(6) . . ?
O6 C11 C12 117.5(6) . . ?
O5 C11 C12 116.8(6) . . ?
C13 C12 C14 109.7(10) . . ?
C13 C12 C15 110.8(12) . . ?
C14 C12 C15 107.1(11) . . ?
C13 C12 C11 110.6(7) . . ?
C14 C12 C11 113.6(7) . . ?
C15 C12 C11 105.0(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 125.9(6) . . ?
O7 C16 C17 117.5(7) . . ?
O8 C16 C17 116.6(7) . . ?
C19 C17 C18 118.1(12) . . ?
C19 C17 C16 113.2(7) . . ?
C18 C17 C16 109.0(9) . . ?
C19 C17 C20 105.9(13) . . ?
C18 C17 C20 102.6(12) . . ?
C16 C17 C20 106.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 125.4(6) . . ?
O10 C21 C22 119.3(6) . . ?
O9 C21 C22 115.2(7) . . ?
C24 C22 C25 111.7(9) . . ?
C24 C22 C23 109.5(9) . . ?
C25 C22 C23 107.9(8) . . ?
C24 C22 C21 110.2(7) . . ?
C25 C22 C21 111.6(6) . . ?
C23 C22 C21 105.8(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 125.5(6) . . ?
O12 C26 C27 118.3(6) . . ?
O11 C26 C27 116.2(6) . . ?
C30 C27 C29 113.4(11) . . ?
C30 C27 C28 109.0(11) . . ?
C29 C27 C28 105.4(11) . . ?
C30 C27 C26 110.3(7) . . ?
C29 C27 C26 112.2(7) . . ?
C28 C27 C26 106.0(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 O14 126.5(6) . . ?
O13 C31 C32 118.7(7) . . ?
O14 C31 C32 114.6(7) . . ?
C34 C32 C35 111.6(7) . . ?
C34 C32 C33 110.1(8) . . ?
C35 C32 C33 108.3(8) . . ?
C34 C32 C31 111.0(7) . . ?
C35 C32 C31 110.2(7) . . ?
C33 C32 C31 105.4(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O17 125.7(7) . . ?
O16 C36 C37 119.4(10) . . ?
O17 C36 C37 114.7(9) . . ?
C38 C37 C40 111.9(12) . . ?
C38 C37 C39 110.0(13) . . ?
C40 C37 C39 107.5(13) . . ?
C38 C37 C36 108.5(9) . . ?
C40 C37 C36 109.2(9) . . ?
C39 C37 C36 109.6(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O19 124.8(7) . . ?
O18 C41 C42 118.7(8) . . ?
O19 C41 C42 116.5(8) . . ?
C44 C42 C43 116.6(13) . . ?
C44 C42 C41 112.9(9) . . ?
C43 C42 C41 110.5(10) . . ?
C44 C42 C45 107.3(13) . . ?
C43 C42 C45 102.9(12) . . ?
C41 C42 C45 105.5(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O22 C46 O21 123.9(7) . . ?
O22 C46 C47 117.7(8) . . ?
O21 C46 C47 118.2(7) . . ?
C48 C47 C49 109.6(9) . . ?
C48 C47 C50 111.7(11) . . ?
C49 C47 C50 109.1(9) . . ?
C48 C47 C46 106.7(8) . . ?
C49 C47 C46 111.4(7) . . ?
C50 C47 C46 108.4(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O23 C51 O24 125.1(7) . . ?
O23 C51 C52 117.8(9) . . ?
O24 C51 C52 117.0(9) . . ?
C54 C52 C53 112.1(14) . . ?
C54 C52 C55 110.4(14) . . ?
C53 C52 C55 105.5(13) . . ?
C54 C52 C51 111.8(10) . . ?
C53 C52 C51 110.6(9) . . ?
C55 C52 C51 106.1(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O25 C56 O26 124.8(7) . . ?
O25 C56 C57 117.7(8) . . ?
O26 C56 C57 117.4(8) . . ?
C59 C57 C60 111.2(11) . . ?
C59 C57 C58 108.9(11) . . ?
C60 C57 C58 109.2(11) . . ?
C59 C57 C56 111.8(9) . . ?
C60 C57 C56 104.9(8) . . ?
C58 C57 C56 110.8(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O27 C61 O28 124.8(6) . . ?
O27 C61 C62 117.2(7) . . ?
O28 C61 C62 118.1(8) . . ?
C65 C62 C63 113.7(12) . . ?
C65 C62 C64 108.1(13) . . ?
C63 C62 C64 106.0(12) . . ?
C65 C62 C61 111.4(8) . . ?
C63 C62 C61 109.8(8) . . ?
C64 C62 C61 107.6(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O29 C66 O30 124.3(6) . . ?
O29 C66 C67 117.1(7) . . ?
O30 C66 C67 118.5(7) . . ?
C69 C67 C68 107.9(8) . . ?
C69 C67 C70 111.1(9) . . ?
C68 C67 C70 108.6(9) . . ?
C69 C67 C66 111.8(7) . . ?
C68 C67 C66 111.4(7) . . ?
C70 C67 C66 105.9(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O31 C71 O32 125.4(6) . . ?
O31 C71 C72 117.3(8) . . ?
O32 C71 C72 117.3(8) . . ?
C73 C72 C74 125.8(11) . . ?
C73 C72 C71 110.9(9) . . ?
C74 C72 C71 114.3(9) . . ?
C73 C72 C75 97.4(12) . . ?
C74 C72 C75 98.5(10) . . ?
C71 C72 C75 104.8(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O15 C76 O20 128.6(7) . . ?
O15 C76 C77 115.7(8) . . ?
O20 C76 C77 115.7(8) . . ?
C81 C77 C78 114.2(8) . . ?
C81 C77 C76 122.4(8) . . ?
C78 C77 C76 123.2(9) . . ?
C79 C78 C77 120.6(10) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
N1 C79 C78 122.6(8) . . ?
N1 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
N1 C80 C81 122.4(9) . . ?
N1 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C80 C81 C77 122.0(9) . . ?
C80 C81 H81 119 . . ?
C77 C81 H81 119 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 115.6(9) . . ?
C89 C88 H88A 108.4 . . ?
C87 C88 H88A 108.4 . . ?
C89 C88 H88B 108.4 . . ?
C87 C88 H88B 108.4 . . ?
H88A C88 H88B 107.4 . . ?
N2 C89 C88 117.5(7) . . ?
N2 C89 H89A 107.9 . . ?
C88 C89 H89A 107.9 . . ?
N2 C89 H89B 107.9 . . ?
C88 C89 H89B 107.9 . . ?
H89A C89 H89B 107.2 . . ?
N2 C90 C91 117.7(7) . . ?
N2 C90 H90A 107.9 . . ?
C91 C90 H90A 107.9 . . ?
N2 C90 H90B 107.9 . . ?
C91 C90 H90B 107.9 . . ?
H90A C90 H90B 107.2 . . ?
C90 C91 C92 116.3(9) . . ?
C90 C91 H91A 108.2 . . ?
C92 C91 H91A 108.2 . . ?
C90 C91 H91B 108.2 . . ?
C92 C91 H91B 108.2 . . ?
H91A C91 H91B 107.4 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F1 Cr1 F8 89.52(14) . . ?
F1 Cr1 O32 91.87(19) . . ?
F8 Cr1 O32 177.97(19) . . ?
F1 Cr1 O4 178.63(19) . . ?
F8 Cr1 O4 91.60(18) . . ?
O32 Cr1 O4 87.0(2) . . ?
F1 Cr1 O30 91.53(18) . . ?
F8 Cr1 O30 90.38(18) . . ?
O32 Cr1 O30 91.1(2) . . ?
O4 Cr1 O30 87.7(2) . . ?
F1 Cr1 O2 88.78(19) . . ?
F8 Cr1 O2 91.40(18) . . ?
O32 Cr1 O2 87.2(2) . . ?
O4 Cr1 O2 92.0(2) . . ?
O30 Cr1 O2 178.2(2) . . ?
F1 Cr2 F2 89.72(15) . . ?
F1 Cr2 O28 177.3(2) . . ?
F2 Cr2 O28 92.3(2) . . ?
F1 Cr2 O26 89.8(2) . . ?
F2 Cr2 O26 91.3(2) . . ?
O28 Cr2 O26 91.9(3) . . ?
F1 Cr2 O29 91.20(18) . . ?
F2 Cr2 O29 90.0(2) . . ?
O28 Cr2 O29 87.1(2) . . ?
O26 Cr2 O29 178.4(2) . . ?
F1 Cr2 O31 91.6(2) . . ?
F2 Cr2 O31 178.2(2) . . ?
O28 Cr2 O31 86.4(2) . . ?
O26 Cr2 O31 87.6(3) . . ?
O29 Cr2 O31 91.1(3) . . ?
F3 Cr3 F2 89.10(15) . . ?
F3 Cr3 O24 92.1(2) . . ?
F2 Cr3 O24 89.5(2) . . ?
F3 Cr3 O27 178.7(2) . . ?
F2 Cr3 O27 92.1(2) . . ?
O24 Cr3 O27 87.4(3) . . ?
F3 Cr3 O22 91.7(2) . . ?
F2 Cr3 O22 178.8(2) . . ?
O24 Cr3 O22 91.4(3) . . ?
O27 Cr3 O22 87.2(2) . . ?
F3 Cr3 O25 90.4(2) . . ?
F2 Cr3 O25 90.68(19) . . ?
O24 Cr3 O25 177.5(3) . . ?
O27 Cr3 O25 90.1(3) . . ?
O22 Cr3 O25 88.4(3) . . ?
F4 Cr4 O17 92.4(2) . . ?
F4 Cr4 F3 88.47(16) . . ?
O17 Cr4 F3 89.4(2) . . ?
F4 Cr4 O19 92.3(2) . . ?
O17 Cr4 O19 93.7(3) . . ?
F3 Cr4 O19 176.8(3) . . ?
F4 Cr4 O21 178.6(3) . . ?
O17 Cr4 O21 88.6(3) . . ?
F3 Cr4 O21 92.5(2) . . ?
O19 Cr4 O21 86.7(3) . . ?
F4 Cr4 O23 89.0(2) . . ?
O17 Cr4 O23 178.3(3) . . ?
F3 Cr4 O23 89.9(2) . . ?
O19 Cr4 O23 87.1(3) . . ?
O21 Cr4 O23 89.9(3) . . ?
F5 Cr5 O14 93.82(19) . . ?
F5 Cr5 O16 89.9(2) . . ?
O14 Cr5 O16 90.4(3) . . ?
F5 Cr5 O18 178.0(2) . . ?
O14 Cr5 O18 86.8(2) . . ?
O16 Cr5 O18 92.0(3) . . ?
F5 Cr5 F4 86.50(15) . . ?
O14 Cr5 F4 179.4(2) . . ?
O16 Cr5 F4 89.1(2) . . ?
O18 Cr5 F4 92.85(19) . . ?
F5 Cr5 O20 90.86(19) . . ?
O14 Cr5 O20 94.1(2) . . ?
O16 Cr5 O20 175.4(2) . . ?
O18 Cr5 O20 87.2(2) . . ?
F4 Cr5 O20 86.35(18) . . ?
O13 Cr6 F5 93.59(17) . . ?
O13 Cr6 O12 89.4(2) . . ?
F5 Cr6 O12 176.41(17) . . ?
O13 Cr6 O10 89.4(2) . . ?
F5 Cr6 O10 89.77(16) . . ?
O12 Cr6 O10 92.30(19) . . ?
O13 Cr6 F6 178.97(18) . . ?
F5 Cr6 F6 85.38(14) . . ?
O12 Cr6 F6 91.65(17) . . ?
O10 Cr6 F6 90.68(16) . . ?
O13 Cr6 O15 93.7(2) . . ?
F5 Cr6 O15 88.69(18) . . ?
O12 Cr6 O15 89.1(2) . . ?
O10 Cr6 O15 176.62(19) . . ?
F6 Cr6 O15 86.20(16) . . ?
F6 Cr7 O11 95.36(18) . . ?
F6 Cr7 O9 91.95(17) . . ?
O11 Cr7 O9 92.0(2) . . ?
F6 Cr7 F7 87.25(14) . . ?
O11 Cr7 F7 177.18(18) . . ?
O9 Cr7 F7 88.98(17) . . ?
F6 Cr7 O8 177.59(18) . . ?
O11 Cr7 O8 87.0(2) . . ?
O9 Cr7 O8 88.2(2) . . ?
F7 Cr7 O8 90.34(17) . . ?
F6 Cr7 O6 89.56(17) . . ?
O11 Cr7 O6 87.9(2) . . ?
O9 Cr7 O6 178.5(2) . . ?
F7 Cr7 O6 91.11(16) . . ?
O8 Cr7 O6 90.3(2) . . ?
F7 Cr8 F8 88.97(14) . . ?
F7 Cr8 O7 93.45(17) . . ?
F8 Cr8 O7 177.23(18) . . ?
F7 Cr8 O5 90.84(17) . . ?
F8 Cr8 O5 89.57(17) . . ?
O7 Cr8 O5 91.8(2) . . ?
F7 Cr8 O3 178.60(19) . . ?
F8 Cr8 O3 90.70(17) . . ?
O7 Cr8 O3 86.9(2) . . ?
O5 Cr8 O3 87.8(2) . . ?
F7 Cr8 O1 88.90(17) . . ?
F8 Cr8 O1 91.38(17) . . ?
O7 Cr8 O1 87.3(2) . . ?
O5 Cr8 O1 179.0(2) . . ?
O3 Cr8 O1 92.5(2) . . ?
Cr2 F1 Cr1 124.28(18) . . ?
Cr2 F2 Cr3 123.74(18) . . ?
Cr3 F3 Cr4 122.92(19) . . ?
Cr4 F4 Cr5 121.77(18) . . ?
Cr5 F5 Cr6 121.84(18) . . ?
Cr7 F6 Cr6 120.36(16) . . ?
Cr8 F7 Cr7 123.00(17) . . ?
Cr1 F8 Cr8 124.04(17) . . ?
C79 N1 C80 118.2(7) . . ?
C79 N1 Ni8 121.6(6) . . ?
C80 N1 Ni8 120.2(7) . . ?
C90 N2 C89 120.2(6) . . ?
C90 N2 H2A 107.3 . . ?
C89 N2 H2A 107.3 . . ?
C90 N2 H2B 107.3 . . ?
C89 N2 H2B 107.3 . . ?
H2A N2 H2B 106.9 . . ?
C1 O1 Cr8 135.3(4) . . ?
C1 O2 Cr1 133.1(4) . . ?
C6 O3 Cr8 134.1(4) . . ?
C6 O4 Cr1 135.8(4) . . ?
C11 O5 Cr8 128.9(4) . . ?
C11 O6 Cr7 136.1(4) . . ?
C16 O7 Cr8 134.7(4) . . ?
C16 O8 Cr7 130.9(4) . . ?
C21 O9 Cr7 129.7(4) . . ?
C21 O10 Cr6 135.8(4) . . ?
C26 O11 Cr7 135.8(4) . . ?
C26 O12 Cr6 129.9(4) . . ?
C31 O13 Cr6 134.2(4) . . ?
C31 O14 Cr5 133.8(5) . . ?
C76 O15 Cr6 130.5(5) . . ?
C36 O16 Cr5 132.5(6) . . ?
C36 O17 Cr4 134.2(5) . . ?
C41 O18 Cr5 136.1(5) . . ?
C41 O19 Cr4 132.3(5) . . ?
C76 O20 Cr5 132.1(5) . . ?
C46 O21 Cr4 136.0(5) . . ?
C46 O22 Cr3 132.7(5) . . ?
C51 O23 Cr4 132.1(6) . . ?
C51 O24 Cr3 135.3(5) . . ?
C56 O25 Cr3 134.8(5) . . ?
C56 O26 Cr2 135.4(5) . . ?
C61 O27 Cr3 135.7(5) . . ?
C61 O28 Cr2 134.9(5) . . ?
C66 O29 Cr2 135.9(5) . . ?
C66 O30 Cr1 134.6(4) . . ?
C71 O31 Cr2 134.8(5) . . ?
C71 O32 Cr1 135.0(5) . . ?
C85A O33 C85B 86.8(16) . . ?
C85A O33 Ni8 128.7(11) . . ?
C85B O33 Ni8 132.5(12) . . ?
C83A O34 C83B 51.3(11) . . ?
C83A O34 Ni8 122.6(10) . . ?
C83B O34 Ni8 118.5(10) . . ?
O34 Ni8 O34 171.0(4) . 2_565 ?
O34 Ni8 O33 87.3(3) . . ?
O34 Ni8 O33 86.3(3) 2_565 . ?
O34 Ni8 O33 86.3(3) . 2_565 ?
O34 Ni8 O33 87.3(3) 2_565 2_565 ?
O33 Ni8 O33 88.9(4) . 2_565 ?
O34 Ni8 N1 94.4(3) . 2_565 ?
O34 Ni8 N1 91.9(3) 2_565 2_565 ?
O33 Ni8 N1 178.2(3) . 2_565 ?
O33 Ni8 N1 90.6(3) 2_565 2_565 ?
O34 Ni8 N1 91.9(3) . . ?
O34 Ni8 N1 94.4(3) 2_565 . ?
O33 Ni8 N1 90.6(2) . . ?
O33 Ni8 N1 178.2(3) 2_565 . ?
N1 Ni8 N1 89.9(4) 2_565 . ?
F11A C82 F10B 143(2) . . ?
F11A C82 F11B 62.8(14) . . ?
F10B C82 F11B 111.5(17) . . ?
F11A C82 F9B 46.6(13) . . ?
F10B C82 F9B 117.0(18) . . ?
F11B C82 F9B 108.5(16) . . ?
F11A C82 F10A 109.5(18) . . ?
F10B C82 F10A 61.1(13) . . ?
F11B C82 F10A 51.5(13) . . ?
F9B C82 F10A 142.0(18) . . ?
F11A C82 F9A 102.0(16) . . ?
F10B C82 F9A 51.2(14) . . ?
F11B C82 F9A 129.4(19) . . ?
F9B C82 F9A 65.8(13) . . ?
F10A C82 F9A 100.4(14) . . ?
F11A C82 C83A 127.8(18) . . ?
F10B C82 C83A 84.2(18) . . ?
F11B C82 C83A 132.7(17) . . ?
F9B C82 C83A 102.0(15) . . ?
F10A C82 C83A 114.9(18) . . ?
F9A C82 C83A 95.8(15) . . ?
F11A C82 C83B 103.5(16) . . ?
F10B C82 C83B 113(2) . . ?
F11B C82 C83B 94.4(17) . . ?
F9B C82 C83B 109.9(14) . . ?
F10A C82 C83B 104.2(16) . . ?
F9A C82 C83B 135.8(17) . . ?
C83A C82 C83B 40.4(9) . . ?
C83B C83A O34 69.2(16) . . ?
C83B C83A C84A 109(2) . . ?
O34 C83A C84A 131.1(16) . . ?
C83B C83A C82 75.1(17) . . ?
O34 C83A C82 114.3(16) . . ?
C84A C83A C82 112.0(17) . . ?
C83B C83A F10B 106(2) . . ?
O34 C83A F10B 152.9(17) . . ?
C84A C83A F10B 76.0(15) . . ?
C82 C83A F10B 41.5(8) . . ?
C85A C84A C83A 120.3(17) . . ?
C85A C84A C83B 114.3(14) . . ?
C83A C84A C83B 31.0(10) . . ?
C85A C84A H84A 119.8 . . ?
C83A C84A H84A 119.8 . . ?
C83B C84A H84A 116.6 . . ?
O33 C85A C84A 128.4(18) . . ?
O33 C85A C85B 48.1(12) . . ?
C84A C85A C85B 163.6(16) . . ?
O33 C85A C86 107.1(16) . . ?
C84A C85A C86 124.2(17) . . ?
C85B C85A C86 60.8(12) . . ?
C83A C83B O34 59.5(16) . . ?
C83A C83B C84B 139(2) . 2_565 ?
O34 C83B C84B 132(2) . 2_565 ?
C83A C83B C82 64.5(16) . . ?
O34 C83B C82 102.4(16) . . ?
C84B C83B C82 126.1(19) 2_565 . ?
C83A C83B C84A 39.6(15) . . ?
O34 C83B C84A 86.9(14) . . ?
C84B C83B C84A 99.6(15) 2_565 . ?
C82 C83B C84A 81.4(13) . . ?
C85B C84B C83B 122(2) . 2_565 ?
C85B C84B H84B 119.2 . . ?
C83B C84B H84B 119.2 2_565 . ?
O33 C85B C84B 122(2) . . ?
O33 C85B C85A 45.1(12) . . ?
C84B C85B C85A 163(2) . . ?
O33 C85B C86 107.1(18) . . ?
C84B C85B C86 131(2) . . ?
C85A C85B C86 63.7(12) . . ?
O33 C85B F14B 118.2(18) . . ?
C84B C85B F14B 107(2) . . ?
C85A C85B F14B 90.4(14) . . ?
C86 C85B F14B 40.4(7) . . ?
F13B C86 F14B 119.5(19) . . ?
F13B C86 F12A 144(2) . . ?
F14B C86 F12A 67.3(13) . . ?
F13B C86 F13A 46.3(13) . . ?
F14B C86 F13A 152.1(18) . . ?
F12A C86 F13A 109.4(16) . . ?
F13B C86 F12B 110.2(18) . . ?
F14B C86 F12B 107.9(17) . . ?
F12A C86 F12B 42.6(14) . . ?
F13A C86 F12B 67.5(15) . . ?
F13B C86 F14A 64.4(16) . . ?
F14B C86 F14A 55.7(13) . . ?
F12A C86 F14A 106.4(14) . . ?
F13A C86 F14A 102.3(15) . . ?
F12B C86 F14A 123(2) . . ?
F13B C86 C85B 93.7(18) . . ?
F14B C86 C85B 79.8(15) . . ?
F12A C86 C85B 122.3(16) . . ?
F13A C86 C85B 120.5(15) . . ?
F12B C86 C85B 145(2) . . ?
F14A C86 C85B 90.3(17) . . ?
F13B C86 C85A 111.9(18) . . ?
F14B C86 C85A 112.5(15) . . ?
F12A C86 C85A 94.8(13) . . ?
F13A C86 C85A 95.3(14) . . ?
F12B C86 C85A 91(2) . . ?
F14A C86 C85A 145.8(18) . . ?
C85B C86 C85A 55.5(12) . . ?
F10B F9A C82 58.8(12) . . ?
F10B F9A F9B 112.8(16) . . ?
C82 F9A F9B 54.0(9) . . ?
F11B F10A F10B 114.8(16) . . ?
F11B F10A C82 60.4(11) . . ?
F10B F10A C82 55.6(10) . . ?
F9B F11A C82 70.4(14) . . ?
F9B F11A F11B 129.6(19) . . ?
C82 F11A F11B 60.8(12) . . ?
F12B F12A C86 70.8(16) . . ?
F12B F12A F14B 124(2) . . ?
C86 F12A F14B 55.8(10) . . ?
F13B F13A C86 64.5(13) . . ?
F13B F13A F12B 116.8(18) . . ?
C86 F13A F12B 56.7(11) . . ?
F14B F14A C86 56.9(11) . . ?
F14B F14A F13B 109.5(17) . . ?
C86 F14A F13B 53.1(10) . . ?
F11A F9B C82 63.0(13) . . ?
F11A F9B F9A 110(2) . . ?
C82 F9B F9A 60.2(11) . . ?
F9A F10B C82 70.0(13) . . ?
F9A F10B F10A 116(2) . . ?
C82 F10B F10A 63.3(11) . . ?
F9A F10B C83A 88(2) . . ?
C82 F10B C83A 54.3(14) . . ?
F10A F10B C83A 97.5(18) . . ?
F10A F11B C82 68.1(12) . . ?
F10A F11B F11A 118.6(17) . . ?
C82 F11B F11A 56.4(10) . . ?
F12A F12B C86 66.7(15) . . ?
F12A F12B F13A 121.4(19) . . ?
C86 F12B F13A 55.8(11) . . ?
F13A F13B C86 69.2(15) . . ?
F13A F13B F14A 119(2) . . ?
C86 F13B F14A 62.5(12) . . ?
F14A F14B C86 67.4(11) . . ?
F14A F14B F12A 107.4(16) . . ?
C86 F14B F12A 56.9(10) . . ?
F14A F14B C85B 84.9(18) . . ?
C86 F14B C85B 59.8(12) . . ?
F12A F14B C85B 101.9(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
O2 C1 C2 C4 -146.4(8) . . . . ?
O1 C1 C2 C4 34.6(9) . . . . ?
O2 C1 C2 C3 -22.6(9) . . . . ?
O1 C1 C2 C3 158.4(7) . . . . ?
O2 C1 C2 C5 95.3(9) . . . . ?
O1 C1 C2 C5 -83.6(9) . . . . ?
O3 C6 C7 C8 29.6(9) . . . . ?
O4 C6 C7 C8 -152.2(7) . . . . ?
O3 C6 C7 C9 151.4(7) . . . . ?
O4 C6 C7 C9 -30.4(9) . . . . ?
O3 C6 C7 C10 -89.1(8) . . . . ?
O4 C6 C7 C10 89.2(8) . . . . ?
O6 C11 C12 C13 -35.6(13) . . . . ?
O5 C11 C12 C13 146.4(11) . . . . ?
O6 C11 C12 C14 -159.4(9) . . . . ?
O5 C11 C12 C14 22.6(11) . . . . ?
O6 C11 C12 C15 84.0(12) . . . . ?
O5 C11 C12 C15 -94.1(12) . . . . ?
O7 C16 C17 C19 -18.2(15) . . . . ?
O8 C16 C17 C19 162.4(12) . . . . ?
O7 C16 C17 C18 115.3(13) . . . . ?
O8 C16 C17 C18 -64.0(15) . . . . ?
O7 C16 C17 C20 -134.5(13) . . . . ?
O8 C16 C17 C20 46.2(15) . . . . ?
O10 C21 C22 C24 23.9(11) . . . . ?
O9 C21 C22 C24 -159.3(9) . . . . ?
O10 C21 C22 C25 148.6(8) . . . . ?
O9 C21 C22 C25 -34.6(10) . . . . ?
O10 C21 C22 C23 -94.3(9) . . . . ?
O9 C21 C22 C23 82.5(8) . . . . ?
O12 C26 C27 C30 -142.9(11) . . . . ?
O11 C26 C27 C30 38.6(12) . . . . ?
O12 C26 C27 C29 -15.4(12) . . . . ?
O11 C26 C27 C29 166.1(10) . . . . ?
O12 C26 C27 C28 99.2(11) . . . . ?
O11 C26 C27 C28 -79.3(11) . . . . ?
O13 C31 C32 C34 149.7(8) . . . . ?
O14 C31 C32 C34 -34.5(11) . . . . ?
O13 C31 C32 C35 25.5(11) . . . . ?
O14 C31 C32 C35 -158.6(8) . . . . ?
O13 C31 C32 C33 -91.2(9) . . . . ?
O14 C31 C32 C33 84.7(9) . . . . ?
O16 C36 C37 C38 95.7(13) . . . . ?
O17 C36 C37 C38 -79.0(13) . . . . ?
O16 C36 C37 C40 -26.5(15) . . . . ?
O17 C36 C37 C40 158.7(12) . . . . ?
O16 C36 C37 C39 -144.1(13) . . . . ?
O17 C36 C37 C39 41.2(15) . . . . ?
O18 C41 C42 C44 7.4(18) . . . . ?
O19 C41 C42 C44 -172.2(13) . . . . ?
O18 C41 C42 C43 140.0(13) . . . . ?
O19 C41 C42 C43 -39.5(17) . . . . ?
O18 C41 C42 C45 -109.4(14) . . . . ?
O19 C41 C42 C45 71.0(15) . . . . ?
O22 C46 C47 C48 -107.1(11) . . . . ?
O21 C46 C47 C48 68.7(12) . . . . ?
O22 C46 C47 C49 12.5(12) . . . . ?
O21 C46 C47 C49 -171.7(9) . . . . ?
O22 C46 C47 C50 132.6(11) . . . . ?
O21 C46 C47 C50 -51.7(13) . . . . ?
O23 C51 C52 C54 167.0(15) . . . . ?
O24 C51 C52 C54 -16.0(17) . . . . ?
O23 C51 C52 C53 41.3(15) . . . . ?
O24 C51 C52 C53 -141.7(13) . . . . ?
O23 C51 C52 C55 -72.7(13) . . . . ?
O24 C51 C52 C55 104.4(13) . . . . ?
O25 C56 C57 C59 -26.5(13) . . . . ?
O26 C56 C57 C59 155.3(10) . . . . ?
O25 C56 C57 C60 94.1(12) . . . . ?
O26 C56 C57 C60 -84.1(12) . . . . ?
O25 C56 C57 C58 -148.3(10) . . . . ?
O26 C56 C57 C58 33.6(12) . . . . ?
O27 C61 C62 C65 -176.4(14) . . . . ?
O28 C61 C62 C65 2.6(16) . . . . ?
O27 C61 C62 C63 -49.6(13) . . . . ?
O28 C61 C62 C63 129.4(11) . . . . ?
O27 C61 C62 C64 65.3(14) . . . . ?
O28 C61 C62 C64 -115.7(13) . . . . ?
O29 C66 C67 C69 38.1(10) . . . . ?
O30 C66 C67 C69 -145.2(8) . . . . ?
O29 C66 C67 C68 159.0(8) . . . . ?
O30 C66 C67 C68 -24.3(10) . . . . ?
O29 C66 C67 C70 -83.1(10) . . . . ?
O30 C66 C67 C70 93.7(10) . . . . ?
O31 C71 C72 C73 -149.7(13) . . . . ?
O32 C71 C72 C73 33.0(17) . . . . ?
O31 C71 C72 C74 -0.4(15) . . . . ?
O32 C71 C72 C74 -177.8(10) . . . . ?
O31 C71 C72 C75 106.2(12) . . . . ?
O32 C71 C72 C75 -71.1(12) . . . . ?
O15 C76 C77 C81 -0.8(11) . . . . ?
O20 C76 C77 C81 179.9(8) . . . . ?
O15 C76 C77 C78 172.8(8) . . . . ?
O20 C76 C77 C78 -6.5(11) . . . . ?
C81 C77 C78 C79 0.2(14) . . . . ?
C76 C77 C78 C79 -173.9(8) . . . . ?
C77 C78 C79 N1 1.3(16) . . . . ?
N1 C80 C81 C77 -1.5(16) . . . . ?
C78 C77 C81 C80 0.0(14) . . . . ?
C76 C77 C81 C80 174.1(8) . . . . ?
C87 C88 C89 N2 175.4(9) . . . . ?
N2 C90 C91 C92 -179.0(9) . . . . ?
F2 Cr2 F1 Cr1 -136.1(2) . . . . ?
O28 Cr2 F1 Cr1 3(5) . . . . ?
O26 Cr2 F1 Cr1 132.6(3) . . . . ?
O29 Cr2 F1 Cr1 -46.1(3) . . . . ?
O31 Cr2 F1 Cr1 45.0(3) . . . . ?
F8 Cr1 F1 Cr2 136.8(2) . . . . ?
O32 Cr1 F1 Cr2 -44.6(3) . . . . ?
O4 Cr1 F1 Cr2 -8(9) . . . . ?
O30 Cr1 F1 Cr2 46.5(3) . . . . ?
O2 Cr1 F1 Cr2 -131.7(2) . . . . ?
F1 Cr2 F2 Cr3 -136.8(2) . . . . ?
O28 Cr2 F2 Cr3 44.9(3) . . . . ?
O26 Cr2 F2 Cr3 -47.0(3) . . . . ?
O29 Cr2 F2 Cr3 132.0(2) . . . . ?
O31 Cr2 F2 Cr3 3(8) . . . . ?
F3 Cr3 F2 Cr2 138.4(2) . . . . ?
O24 Cr3 F2 Cr2 -129.5(3) . . . . ?
O27 Cr3 F2 Cr2 -42.2(3) . . . . ?
O22 Cr3 F2 Cr2 8(13) . . . . ?
O25 Cr3 F2 Cr2 48.0(3) . . . . ?
F2 Cr3 F3 Cr4 131.8(2) . . . . ?
O24 Cr3 F3 Cr4 42.3(3) . . . . ?
O27 Cr3 F3 Cr4 -23(13) . . . . ?
O22 Cr3 F3 Cr4 -49.1(3) . . . . ?
O25 Cr3 F3 Cr4 -137.5(3) . . . . ?
F4 Cr4 F3 Cr3 -142.0(2) . . . . ?
O17 Cr4 F3 Cr3 125.6(3) . . . . ?
O19 Cr4 F3 Cr3 -38(4) . . . . ?
O21 Cr4 F3 Cr3 37.0(3) . . . . ?
O23 Cr4 F3 Cr3 -52.9(3) . . . . ?
O17 Cr4 F4 Cr5 -45.2(3) . . . . ?
F3 Cr4 F4 Cr5 -134.5(2) . . . . ?
O19 Cr4 F4 Cr5 48.6(3) . . . . ?
O21 Cr4 F4 Cr5 92(9) . . . . ?
O23 Cr4 F4 Cr5 135.6(3) . . . . ?
F5 Cr5 F4 Cr4 144.7(2) . . . . ?
O14 Cr5 F4 Cr4 22(19) . . . . ?
O16 Cr5 F4 Cr4 54.7(3) . . . . ?
O18 Cr5 F4 Cr4 -37.2(3) . . . . ?
O20 Cr5 F4 Cr4 -124.3(3) . . . . ?
O14 Cr5 F5 Cr6 -44.6(3) . . . . ?
O16 Cr5 F5 Cr6 -134.9(2) . . . . ?
O18 Cr5 F5 Cr6 65(6) . . . . ?
F4 Cr5 F5 Cr6 135.9(2) . . . . ?
O20 Cr5 F5 Cr6 49.7(2) . . . . ?
O13 Cr6 F5 Cr5 37.3(2) . . . . ?
O12 Cr6 F5 Cr5 -108(3) . . . . ?
O10 Cr6 F5 Cr5 126.7(2) . . . . ?
F6 Cr6 F5 Cr5 -142.6(2) . . . . ?
O15 Cr6 F5 Cr5 -56.3(2) . . . . ?
O11 Cr7 F6 Cr6 -36.1(2) . . . . ?
O9 Cr7 F6 Cr6 56.1(2) . . . . ?
F7 Cr7 F6 Cr6 145.0(2) . . . . ?
O8 Cr7 F6 Cr6 149(5) . . . . ?
O6 Cr7 F6 Cr6 -123.9(2) . . . . ?
O13 Cr6 F6 Cr7 -139(10) . . . . ?
F5 Cr6 F6 Cr7 -132.5(2) . . . . ?
O12 Cr6 F6 Cr7 49.5(2) . . . . ?
O10 Cr6 F6 Cr7 -42.8(2) . . . . ?
O15 Cr6 F6 Cr7 138.5(2) . . . . ?
F8 Cr8 F7 Cr7 -144.1(2) . . . . ?
O7 Cr8 F7 Cr7 37.3(2) . . . . ?
O5 Cr8 F7 Cr7 -54.6(2) . . . . ?
O3 Cr8 F7 Cr7 -68(8) . . . . ?
O1 Cr8 F7 Cr7 124.5(2) . . . . ?
F6 Cr7 F7 Cr8 129.3(2) . . . . ?
O11 Cr7 F7 Cr8 -29(4) . . . . ?
O9 Cr7 F7 Cr8 -138.7(2) . . . . ?
O8 Cr7 F7 Cr8 -50.5(2) . . . . ?
O6 Cr7 F7 Cr8 39.8(2) . . . . ?
F1 Cr1 F8 Cr8 138.4(2) . . . . ?
O32 Cr1 F8 Cr8 5(6) . . . . ?
O4 Cr1 F8 Cr8 -42.4(3) . . . . ?
O30 Cr1 F8 Cr8 -130.0(2) . . . . ?
O2 Cr1 F8 Cr8 49.7(2) . . . . ?
F7 Cr8 F8 Cr1 -132.1(2) . . . . ?
O7 Cr8 F8 Cr1 19(4) . . . . ?
O5 Cr8 F8 Cr1 137.0(2) . . . . ?
O3 Cr8 F8 Cr1 49.2(2) . . . . ?
O1 Cr8 F8 Cr1 -43.2(2) . . . . ?
C78 C79 N1 C80 -2.7(15) . . . . ?
C78 C79 N1 Ni8 176.8(8) . . . . ?
C81 C80 N1 C79 2.9(14) . . . . ?
C81 C80 N1 Ni8 -176.6(7) . . . . ?
C91 C90 N2 C89 -179.3(8) . . . . ?
C88 C89 N2 C90 -179.5(8) . . . . ?
O2 C1 O1 Cr8 5.8(10) . . . . ?
C2 C1 O1 Cr8 -175.4(4) . . . . ?
F7 Cr8 O1 C1 100.3(6) . . . . ?
F8 Cr8 O1 C1 11.4(6) . . . . ?
O7 Cr8 O1 C1 -166.1(6) . . . . ?
O5 Cr8 O1 C1 18E1(10) . . . . ?
O3 Cr8 O1 C1 -79.4(6) . . . . ?
O1 C1 O2 Cr1 7.0(10) . . . . ?
C2 C1 O2 Cr1 -171.8(4) . . . . ?
F1 Cr1 O2 C1 -120.3(6) . . . . ?
F8 Cr1 O2 C1 -30.8(6) . . . . ?
O32 Cr1 O2 C1 147.8(6) . . . . ?
O4 Cr1 O2 C1 60.9(6) . . . . ?
O30 Cr1 O2 C1 140(7) . . . . ?
O4 C6 O3 Cr8 -1.2(11) . . . . ?
C7 C6 O3 Cr8 177.0(5) . . . . ?
F7 Cr8 O3 C6 -104(8) . . . . ?
F8 Cr8 O3 C6 -27.4(7) . . . . ?
O7 Cr8 O3 C6 151.2(7) . . . . ?
O5 Cr8 O3 C6 -116.9(7) . . . . ?
O1 Cr8 O3 C6 64.0(7) . . . . ?
O3 C6 O4 Cr1 16.1(12) . . . . ?
C7 C6 O4 Cr1 -162.1(5) . . . . ?
F1 Cr1 O4 C6 15E1(3) . . . . ?
F8 Cr1 O4 C6 5.4(7) . . . . ?
O32 Cr1 O4 C6 -173.1(7) . . . . ?
O30 Cr1 O4 C6 95.7(7) . . . . ?
O2 Cr1 O4 C6 -86.1(7) . . . . ?
O6 C11 O5 Cr8 -17.0(10) . . . . ?
C12 C11 O5 Cr8 160.8(5) . . . . ?
F7 Cr8 O5 C11 44.1(5) . . . . ?
F8 Cr8 O5 C11 133.0(5) . . . . ?
O7 Cr8 O5 C11 -49.4(5) . . . . ?
O3 Cr8 O5 C11 -136.2(5) . . . . ?
O1 Cr8 O5 C11 -31(13) . . . . ?
O5 C11 O6 Cr7 -11.6(11) . . . . ?
C12 C11 O6 Cr7 170.6(5) . . . . ?
F6 Cr7 O6 C11 -87.6(6) . . . . ?
O11 Cr7 O6 C11 177.0(6) . . . . ?
O9 Cr7 O6 C11 93(8) . . . . ?
F7 Cr7 O6 C11 -0.4(6) . . . . ?
O8 Cr7 O6 C11 90.0(6) . . . . ?
O8 C16 O7 Cr8 -18.1(12) . . . . ?
C17 C16 O7 Cr8 162.7(6) . . . . ?
F7 Cr8 O7 C16 3.2(7) . . . . ?
F8 Cr8 O7 C16 -147(4) . . . . ?
O5 Cr8 O7 C16 94.2(7) . . . . ?
O3 Cr8 O7 C16 -178.1(7) . . . . ?
O1 Cr8 O7 C16 -85.5(7) . . . . ?
O7 C16 O8 Cr7 -10.3(12) . . . . ?
C17 C16 O8 Cr7 169.0(6) . . . . ?
F6 Cr7 O8 C16 36(5) . . . . ?
O11 Cr7 O8 C16 -139.6(6) . . . . ?
O9 Cr7 O8 C16 128.3(6) . . . . ?
F7 Cr7 O8 C16 39.3(6) . . . . ?
O6 Cr7 O8 C16 -51.8(6) . . . . ?
O10 C21 O9 Cr7 17.2(10) . . . . ?
C22 C21 O9 Cr7 -159.3(5) . . . . ?
F6 Cr7 O9 C21 -45.0(6) . . . . ?
O11 Cr7 O9 C21 50.4(6) . . . . ?
F7 Cr7 O9 C21 -132.2(6) . . . . ?
O8 Cr7 O9 C21 137.4(6) . . . . ?
O6 Cr7 O9 C21 134(8) . . . . ?
O9 C21 O10 Cr6 7.6(11) . . . . ?
C22 C21 O10 Cr6 -175.9(5) . . . . ?
O13 Cr6 O10 C21 -175.6(6) . . . . ?
F5 Cr6 O10 C21 90.9(6) . . . . ?
O12 Cr6 O10 C21 -86.2(6) . . . . ?
F6 Cr6 O10 C21 5.5(6) . . . . ?
O15 Cr6 O10 C21 28(4) . . . . ?
O12 C26 O11 Cr7 15.8(11) . . . . ?
C27 C26 O11 Cr7 -165.9(5) . . . . ?
F6 Cr7 O11 C26 -1.7(6) . . . . ?
O9 Cr7 O11 C26 -93.8(6) . . . . ?
F7 Cr7 O11 C26 156(4) . . . . ?
O8 Cr7 O11 C26 178.1(6) . . . . ?
O6 Cr7 O11 C26 87.7(6) . . . . ?
O11 C26 O12 Cr6 12.5(10) . . . . ?
C27 C26 O12 Cr6 -165.8(4) . . . . ?
O13 Cr6 O12 C26 139.9(6) . . . . ?
F5 Cr6 O12 C26 -75(3) . . . . ?
O10 Cr6 O12 C26 50.5(6) . . . . ?
F6 Cr6 O12 C26 -40.2(6) . . . . ?
O15 Cr6 O12 C26 -126.4(6) . . . . ?
O14 C31 O13 Cr6 -10.6(13) . . . . ?
C32 C31 O13 Cr6 164.7(6) . . . . ?
F5 Cr6 O13 C31 -6.4(7) . . . . ?
O12 Cr6 O13 C31 171.6(7) . . . . ?
O10 Cr6 O13 C31 -96.1(7) . . . . ?
F6 Cr6 O13 C31 0(11) . . . . ?
O15 Cr6 O13 C31 82.6(7) . . . . ?
O13 C31 O14 Cr5 -4.4(14) . . . . ?
C32 C31 O14 Cr5 -179.9(6) . . . . ?
F5 Cr5 O14 C31 29.8(8) . . . . ?
O16 Cr5 O14 C31 119.8(8) . . . . ?
O18 Cr5 O14 C31 -148.3(8) . . . . ?
F4 Cr5 O14 C31 15E1(10) . . . . ?
O20 Cr5 O14 C31 -61.3(8) . . . . ?
O20 C76 O15 Cr6 12.0(11) . . . . ?
C77 C76 O15 Cr6 -167.2(5) . . . . ?
O13 Cr6 O15 C76 -68.4(6) . . . . ?
F5 Cr6 O15 C76 25.1(6) . . . . ?
O12 Cr6 O15 C76 -157.7(6) . . . . ?
O10 Cr6 O15 C76 88(3) . . . . ?
F6 Cr6 O15 C76 110.6(6) . . . . ?
O17 C36 O16 Cr5 4.7(14) . . . . ?
C37 C36 O16 Cr5 -169.4(6) . . . . ?
F5 Cr5 O16 C36 -121.4(8) . . . . ?
O14 Cr5 O16 C36 144.7(8) . . . . ?
O18 Cr5 O16 C36 57.9(8) . . . . ?
F4 Cr5 O16 C36 -34.9(8) . . . . ?
O20 Cr5 O16 C36 -22(3) . . . . ?
O16 C36 O17 Cr4 15.7(14) . . . . ?
C37 C36 O17 Cr4 -169.9(6) . . . . ?
F4 Cr4 O17 C36 5.4(8) . . . . ?
F3 Cr4 O17 C36 93.8(8) . . . . ?
O19 Cr4 O17 C36 -87.1(8) . . . . ?
O21 Cr4 O17 C36 -173.7(8) . . . . ?
O23 Cr4 O17 C36 157(9) . . . . ?
O19 C41 O18 Cr5 10.5(16) . . . . ?
C42 C41 O18 Cr5 -169.0(8) . . . . ?
F5 Cr5 O18 C41 73(6) . . . . ?
O14 Cr5 O18 C41 -177.2(9) . . . . ?
O16 Cr5 O18 C41 -86.9(9) . . . . ?
F4 Cr5 O18 C41 2.3(9) . . . . ?
O20 Cr5 O18 C41 88.5(9) . . . . ?
O18 C41 O19 Cr4 13.5(16) . . . . ?
C42 C41 O19 Cr4 -166.9(8) . . . . ?
F4 Cr4 O19 C41 -39.5(9) . . . . ?
O17 Cr4 O19 C41 53.1(9) . . . . ?
F3 Cr4 O19 C41 -143(4) . . . . ?
O21 Cr4 O19 C41 141.5(9) . . . . ?
O23 Cr4 O19 C41 -128.4(9) . . . . ?
O15 C76 O20 Cr5 -26.0(11) . . . . ?
C77 C76 O20 Cr5 153.2(5) . . . . ?
F5 Cr5 O20 C76 -5.5(6) . . . . ?
O14 Cr5 O20 C76 88.3(6) . . . . ?
O16 Cr5 O20 C76 -105(3) . . . . ?
O18 Cr5 O20 C76 175.0(6) . . . . ?
F4 Cr5 O20 C76 -92.0(6) . . . . ?
O22 C46 O21 Cr4 -19.0(15) . . . . ?
C47 C46 O21 Cr4 165.5(7) . . . . ?
F4 Cr4 O21 C46 136(8) . . . . ?
O17 Cr4 O21 C46 -86.7(9) . . . . ?
F3 Cr4 O21 C46 2.6(9) . . . . ?
O19 Cr4 O21 C46 179.5(9) . . . . ?
O23 Cr4 O21 C46 92.5(9) . . . . ?
O21 C46 O22 Cr3 -6.6(14) . . . . ?
C47 C46 O22 Cr3 168.9(6) . . . . ?
F3 Cr3 O22 C46 36.1(8) . . . . ?
F2 Cr3 O22 C46 17E1(10) . . . . ?
O24 Cr3 O22 C46 -56.0(8) . . . . ?
O27 Cr3 O22 C46 -143.3(8) . . . . ?
O25 Cr3 O22 C46 126.5(8) . . . . ?
O24 C51 O23 Cr4 -11.1(13) . . . . ?
C52 C51 O23 Cr4 165.7(6) . . . . ?
F4 Cr4 O23 C51 126.7(7) . . . . ?
O17 Cr4 O23 C51 -25(10) . . . . ?
F3 Cr4 O23 C51 38.2(7) . . . . ?
O19 Cr4 O23 C51 -141.0(8) . . . . ?
O21 Cr4 O23 C51 -54.3(8) . . . . ?
O23 C51 O24 Cr3 -11.4(13) . . . . ?
C52 C51 O24 Cr3 171.8(6) . . . . ?
F3 Cr3 O24 C51 -4.6(8) . . . . ?
F2 Cr3 O24 C51 -93.7(8) . . . . ?
O27 Cr3 O24 C51 174.2(8) . . . . ?
O22 Cr3 O24 C51 87.1(8) . . . . ?
O25 Cr3 O24 C51 173(5) . . . . ?
O26 C56 O25 Cr3 7.9(13) . . . . ?
C57 C56 O25 Cr3 -170.1(6) . . . . ?
F3 Cr3 O25 C56 -115.4(8) . . . . ?
F2 Cr3 O25 C56 -26.3(8) . . . . ?
O24 Cr3 O25 C56 67(6) . . . . ?
O27 Cr3 O25 C56 65.8(8) . . . . ?
O22 Cr3 O25 C56 152.9(8) . . . . ?
O25 C56 O26 Cr2 -5.6(13) . . . . ?
C57 C56 O26 Cr2 172.4(6) . . . . ?
F1 Cr2 O26 C56 112.7(8) . . . . ?
F2 Cr2 O26 C56 23.0(8) . . . . ?
O28 Cr2 O26 C56 -69.3(8) . . . . ?
O29 Cr2 O26 C56 -120(8) . . . . ?
O31 Cr2 O26 C56 -155.6(8) . . . . ?
O28 C61 O27 Cr3 9.7(15) . . . . ?
C62 C61 O27 Cr3 -171.3(7) . . . . ?
F3 Cr3 O27 C61 17E1(10) . . . . ?
F2 Cr3 O27 C61 12.3(9) . . . . ?
O24 Cr3 O27 C61 101.6(9) . . . . ?
O22 Cr3 O27 C61 -166.9(9) . . . . ?
O25 Cr3 O27 C61 -78.4(9) . . . . ?
O27 C61 O28 Cr2 -3.9(15) . . . . ?
C62 C61 O28 Cr2 177.1(7) . . . . ?
F1 Cr2 O28 C61 -160(5) . . . . ?
F2 Cr2 O28 C61 -21.0(9) . . . . ?
O26 Cr2 O28 C61 70.4(9) . . . . ?
O29 Cr2 O28 C61 -110.9(9) . . . . ?
O31 Cr2 O28 C61 157.8(9) . . . . ?
O30 C66 O29 Cr2 -6.0(11) . . . . ?
C67 C66 O29 Cr2 170.5(5) . . . . ?
F1 Cr2 O29 C66 23.5(7) . . . . ?
F2 Cr2 O29 C66 113.3(7) . . . . ?
O28 Cr2 O29 C66 -154.5(7) . . . . ?
O26 Cr2 O29 C66 -104(8) . . . . ?
O31 Cr2 O29 C66 -68.1(7) . . . . ?
O29 C66 O30 Cr1 6.3(11) . . . . ?
C67 C66 O30 Cr1 -170.2(5) . . . . ?
F1 Cr1 O30 C66 -24.0(6) . . . . ?
F8 Cr1 O30 C66 -113.5(6) . . . . ?
O32 Cr1 O30 C66 67.9(7) . . . . ?
O4 Cr1 O30 C66 154.9(6) . . . . ?
O2 Cr1 O30 C66 76(7) . . . . ?
O32 C71 O31 Cr2 -5.7(14) . . . . ?
C72 C71 O31 Cr2 177.2(7) . . . . ?
F1 Cr2 O31 C71 -18.0(8) . . . . ?
F2 Cr2 O31 C71 -158(7) . . . . ?
O28 Cr2 O31 C71 160.2(9) . . . . ?
O26 Cr2 O31 C71 -107.8(9) . . . . ?
O29 Cr2 O31 C71 73.2(8) . . . . ?
O31 C71 O32 Cr1 6.7(14) . . . . ?
C72 C71 O32 Cr1 -176.2(7) . . . . ?
F1 Cr1 O32 C71 16.4(8) . . . . ?
F8 Cr1 O32 C71 150(6) . . . . ?
O4 Cr1 O32 C71 -162.7(8) . . . . ?
O30 Cr1 O32 C71 -75.1(8) . . . . ?
O2 Cr1 O32 C71 105.1(8) . . . . ?
C83A O34 Ni8 O34 -40.3(12) . . . 2_565 ?
C83B O34 Ni8 O34 19.9(12) . . . 2_565 ?
C83A O34 Ni8 O33 4.2(12) . . . . ?
C83B O34 Ni8 O33 64.4(12) . . . . ?
C83A O34 Ni8 O33 -84.9(12) . . . 2_565 ?
C83B O34 Ni8 O33 -24.7(12) . . . 2_565 ?
C83A O34 Ni8 N1 -175.2(12) . . . 2_565 ?
C83B O34 Ni8 N1 -115.0(12) . . . 2_565 ?
C83A O34 Ni8 N1 94.7(12) . . . . ?
C83B O34 Ni8 N1 154.9(12) . . . . ?
C85A O33 Ni8 O34 -13.1(13) . . . . ?
C85B O33 Ni8 O34 -142.6(16) . . . . ?
C85A O33 Ni8 O34 160.6(13) . . . 2_565 ?
C85B O33 Ni8 O34 31.1(16) . . . 2_565 ?
C85A O33 Ni8 O33 73.2(13) . . . 2_565 ?
C85B O33 Ni8 O33 -56.3(15) . . . 2_565 ?
C85A O33 Ni8 N1 148(8) . . . 2_565 ?
C85B O33 Ni8 N1 19(9) . . . 2_565 ?
C85A O33 Ni8 N1 -105.0(13) . . . . ?
C85B O33 Ni8 N1 125.5(16) . . . . ?
C79 N1 Ni8 O34 170.9(7) . . . . ?
C80 N1 Ni8 O34 -9.6(7) . . . . ?
C79 N1 Ni8 O34 -15.4(7) . . . 2_565 ?
C80 N1 Ni8 O34 164.0(7) . . . 2_565 ?
C79 N1 Ni8 O33 -101.8(8) . . . . ?
C80 N1 Ni8 O33 77.7(7) . . . . ?
C79 N1 Ni8 O33 -18E1(10) . . . 2_565 ?
C80 N1 Ni8 O33 3(9) . . . 2_565 ?
C79 N1 Ni8 N1 76.5(7) . . . 2_565 ?
C80 N1 Ni8 N1 -104.0(7) . . . 2_565 ?
Ni8 O34 C83A C83B 102.3(15) . . . . ?
C83B O34 C83A C84A -98(3) . . . . ?
Ni8 O34 C83A C84A 4(3) . . . . ?
C83B O34 C83A C82 61.7(17) . . . . ?
Ni8 O34 C83A C82 164.0(9) . . . . ?
C83B O34 C83A F10B 84(4) . . . . ?
Ni8 O34 C83A F10B -173(3) . . . . ?
F11A C82 C83A C83B 63(3) . . . . ?
F10B C82 C83A C83B -137(2) . . . . ?
F11B C82 C83A C83B -23(3) . . . . ?
F9B C82 C83A C83B 107(2) . . . . ?
F10A C82 C83A C83B -83(2) . . . . ?
F9A C82 C83A C83B 173(2) . . . . ?
F11A C82 C83A O34 5(3) . . . . ?
F10B C82 C83A O34 165(2) . . . . ?
F11B C82 C83A O34 -81(3) . . . . ?
F9B C82 C83A O34 48(2) . . . . ?
F10A C82 C83A O34 -141(2) . . . . ?
F9A C82 C83A O34 114.6(18) . . . . ?
C83B C82 C83A O34 -58.4(16) . . . . ?
F11A C82 C83A C84A 168(2) . . . . ?
F10B C82 C83A C84A -32(2) . . . . ?
F11B C82 C83A C84A 82(3) . . . . ?
F9B C82 C83A C84A -148.1(19) . . . . ?
F10A C82 C83A C84A 23(2) . . . . ?
F9A C82 C83A C84A -82(2) . . . . ?
C83B C82 C83A C84A 105(2) . . . . ?
F11A C82 C83A F10B -160(3) . . . . ?
F11B C82 C83A F10B 114(2) . . . . ?
F9B C82 C83A F10B -116.4(18) . . . . ?
F10A C82 C83A F10B 54.3(16) . . . . ?
F9A C82 C83A F10B -50.0(14) . . . . ?
C83B C82 C83A F10B 137(2) . . . . ?
C83B C83A C84A C85A -87(3) . . . . ?
O34 C83A C84A C85A -8(3) . . . . ?
C82 C83A C84A C85A -168.5(17) . . . . ?
F10B C83A C84A C85A 170(2) . . . . ?
O34 C83A C84A C83B 79(2) . . . . ?
C82 C83A C84A C83B -81(2) . . . . ?
F10B C83A C84A C83B -102(2) . . . . ?
C85B O33 C85A C84A 159(2) . . . . ?
Ni8 O33 C85A C84A 14(3) . . . . ?
Ni8 O33 C85A C85B -145.3(15) . . . . ?
C85B O33 C85A C86 -15.8(14) . . . . ?
Ni8 O33 C85A C86 -161.1(7) . . . . ?
C83A C84A C85A O33 -2(3) . . . . ?
C83B C84A C85A O33 -36(3) . . . . ?
C83A C84A C85A C85B 70(8) . . . . ?
C83B C84A C85A C85B 35(8) . . . . ?
C83A C84A C85A C86 172.3(16) . . . . ?
C83B C84A C85A C86 137.9(15) . . . . ?
C84A C83A C83B O34 127.7(17) . . . . ?
C82 C83A C83B O34 -123.9(13) . . . . ?
F10B C83A C83B O34 -151.9(19) . . . . ?
O34 C83A C83B C84B -120(4) . . . 2_565 ?
C84A C83A C83B C84B 8(4) . . . 2_565 ?
C82 C83A C83B C84B 116(4) . . . 2_565 ?
F10B C83A C83B C84B 88(4) . . . 2_565 ?
O34 C83A C83B C82 123.9(13) . . . . ?
C84A C83A C83B C82 -108.5(18) . . . . ?
F10B C83A C83B C82 -28.1(13) . . . . ?
O34 C83A C83B C84A -127.7(17) . . . . ?
C82 C83A C83B C84A 108.5(18) . . . . ?
F10B C83A C83B C84A 80(2) . . . . ?
Ni8 O34 C83B C83A -110.5(15) . . . . ?
C83A O34 C83B C84B 130(3) . . . 2_565 ?
Ni8 O34 C83B C84B 20(3) . . . 2_565 ?
C83A O34 C83B C82 -50.1(15) . . . . ?
Ni8 O34 C83B C82 -160.6(7) . . . . ?
C83A O34 C83B C84A 30.4(13) . . . . ?
Ni8 O34 C83B C84A -80.2(12) . . . . ?
F11A C82 C83B C83A -134(3) . . . . ?
F10B C82 C83B C83A 48(3) . . . . ?
F11B C82 C83B C83A 163(2) . . . . ?
F9B C82 C83B C83A -85(2) . . . . ?
F10A C82 C83B C83A 112(2) . . . . ?
F9A C82 C83B C83A -10(3) . . . . ?
F11A C82 C83B O34 -87(2) . . . . ?
F10B C82 C83B O34 95(2) . . . . ?
F11B C82 C83B O34 -149.6(18) . . . . ?
F9B C82 C83B O34 -38(2) . . . . ?
F10A C82 C83B O34 159.0(19) . . . . ?
F9A C82 C83B O34 37(3) . . . . ?
C83A C82 C83B O34 47.1(16) . . . . ?
F11A C82 C83B C84B 93(3) . . . 2_565 ?
F10B C82 C83B C84B -86(3) . . . 2_565 ?
F11B C82 C83B C84B 30(3) . . . 2_565 ?
F9B C82 C83B C84B 141(2) . . . 2_565 ?
F10A C82 C83B C84B -21(3) . . . 2_565 ?
F9A C82 C83B C84B -143(3) . . . 2_565 ?
C83A C82 C83B C84B -133(3) . . . 2_565 ?
F11A C82 C83B C84A -171(2) . . . . ?
F10B C82 C83B C84A 10(2) . . . . ?
F11B C82 C83B C84A 125.6(17) . . . . ?
F9B C82 C83B C84A -122.9(18) . . . . ?
F10A C82 C83B C84A 74.2(19) . . . . ?
F9A C82 C83B C84A -48(2) . . . . ?
C83A C82 C83B C84A -37.7(15) . . . . ?
C85A C84A C83B C83A 109(3) . . . . ?
C85A C84A C83B O34 65.8(19) . . . . ?
C83A C84A C83B O34 -43.1(18) . . . . ?
C85A C84A C83B C84B -66(2) . . . 2_565 ?
C83A C84A C83B C84B -175(3) . . . 2_565 ?
C85A C84A C83B C82 168.9(17) . . . . ?
C83A C84A C83B C82 60.0(19) . . . . ?
C85A O33 C85B C84B -166(2) . . . . ?
Ni8 O33 C85B C84B -23(3) . . . . ?
Ni8 O33 C85B C85A 142.9(16) . . . . ?
C85A O33 C85B C86 16.2(15) . . . . ?
Ni8 O33 C85B C86 159.1(8) . . . . ?
C85A O33 C85B F14B 58.5(17) . . . . ?
Ni8 O33 C85B F14B -158.6(9) . . . . ?
C83B C84B C85B O33 3(3) 2_565 . . . ?
C83B C84B C85B C85A -32(8) 2_565 . . . ?
C83B C84B C85B C86 179.5(18) 2_565 . . . ?
C83B C84B C85B F14B 142.3(19) 2_565 . . . ?
C84A C85A C85B O33 -85(7) . . . . ?
C86 C85A C85B O33 162.7(16) . . . . ?
O33 C85A C85B C84B 44(7) . . . . ?
C84A C85A C85B C84B -41(13) . . . . ?
C86 C85A C85B C84B -154(8) . . . . ?
O33 C85A C85B C86 -162.7(16) . . . . ?
C84A C85A C85B C86 112(7) . . . . ?
O33 C85A C85B F14B -131.3(15) . . . . ?
C84A C85A C85B F14B 144(7) . . . . ?
C86 C85A C85B F14B 31.4(9) . . . . ?
O33 C85B C86 F13B -127(2) . . . . ?
C84B C85B C86 F13B 56(3) . . . . ?
C85A C85B C86 F13B -114(2) . . . . ?
F14B C85B C86 F13B 119.4(19) . . . . ?
O33 C85B C86 F14B 113.7(19) . . . . ?
C84B C85B C86 F14B -64(3) . . . . ?
C85A C85B C86 F14B 126.5(17) . . . . ?
O33 C85B C86 F12A 59(2) . . . . ?
C84B C85B C86 F12A -118(3) . . . . ?
C85A C85B C86 F12A 71.7(19) . . . . ?
F14B C85B C86 F12A -54.7(16) . . . . ?
O33 C85B C86 F13A -87(2) . . . . ?
C84B C85B C86 F13A 96(3) . . . . ?
C85A C85B C86 F13A -74.1(19) . . . . ?
F14B C85B C86 F13A 159(2) . . . . ?
O33 C85B C86 F12B 7(4) . . . . ?
C84B C85B C86 F12B -170(3) . . . . ?
C85A C85B C86 F12B 20(3) . . . . ?
F14B C85B C86 F12B -107(3) . . . . ?
O33 C85B C86 F14A 168.7(19) . . . . ?
C84B C85B C86 F14A -9(3) . . . . ?
C85A C85B C86 F14A -178.6(17) . . . . ?
F14B C85B C86 F14A 55.0(13) . . . . ?
O33 C85B C86 C85A -12.7(12) . . . . ?
C84B C85B C86 C85A 170(3) . . . . ?
F14B C85B C86 C85A -126.5(17) . . . . ?
O33 C85A C86 F13B 92(2) . . . . ?
C84A C85A C86 F13B -83(3) . . . . ?
C85B C85A C86 F13B 79(2) . . . . ?
O33 C85A C86 F14B -46(2) . . . . ?
C84A C85A C86 F14B 139(2) . . . . ?
C85B C85A C86 F14B -58.9(18) . . . . ?
O33 C85A C86 F12A -112.9(17) . . . . ?
C84A C85A C86 F12A 72(2) . . . . ?
C85B C85A C86 F12A -126.3(17) . . . . ?
O33 C85A C86 F13A 137.1(16) . . . . ?
C84A C85A C86 F13A -38(2) . . . . ?
C85B C85A C86 F13A 123.7(17) . . . . ?
O33 C85A C86 F12B -155(2) . . . . ?
C84A C85A C86 F12B 30(2) . . . . ?
C85B C85A C86 F12B -169(2) . . . . ?
O33 C85A C86 F14A 16(4) . . . . ?
C84A C85A C86 F14A -159(3) . . . . ?
C85B C85A C86 F14A 3(3) . . . . ?
O33 C85A C86 C85B 13.4(13) . . . . ?
C84A C85A C86 C85B -162(2) . . . . ?
F11A C82 F9A F10B -152(3) . . . . ?
F11B C82 F9A F10B -87(3) . . . . ?
F9B C82 F9A F10B 178(3) . . . . ?
F10A C82 F9A F10B -39(2) . . . . ?
C83A C82 F9A F10B 78(2) . . . . ?
C83B C82 F9A F10B 84(3) . . . . ?
F11A C82 F9A F9B 30.0(17) . . . . ?
F10B C82 F9A F9B -178(3) . . . . ?
F11B C82 F9A F9B 95(2) . . . . ?
F10A C82 F9A F9B 142.7(19) . . . . ?
C83A C82 F9A F9B -100.6(16) . . . . ?
C83B C82 F9A F9B -94(2) . . . . ?
F11A C82 F10A F11B -26(2) . . . . ?
F10B C82 F10A F11B -167(3) . . . . ?
F9B C82 F10A F11B -69(3) . . . . ?
F9A C82 F10A F11B -133(2) . . . . ?
C83A C82 F10A F11B 126(2) . . . . ?
C83B C82 F10A F11B 84(2) . . . . ?
F11A C82 F10A F10B 141(2) . . . . ?
F11B C82 F10A F10B 167(3) . . . . ?
F9B C82 F10A F10B 98(3) . . . . ?
F9A C82 F10A F10B 34(2) . . . . ?
C83A C82 F10A F10B -67(2) . . . . ?
C83B C82 F10A F10B -109(2) . . . . ?
F10B C82 F11A F9B -77(4) . . . . ?
F11B C82 F11A F9B -167(3) . . . . ?
F10A C82 F11A F9B -145(2) . . . . ?
F9A C82 F11A F9B -39(2) . . . . ?
C83A C82 F11A F9B 68(3) . . . . ?
C83B C82 F11A F9B 105(2) . . . . ?
F10B C82 F11A F11B 90(3) . . . . ?
F9B C82 F11A F11B 167(3) . . . . ?
F10A C82 F11A F11B 23(2) . . . . ?
F9A C82 F11A F11B 128(2) . . . . ?
C83A C82 F11A F11B -125(2) . . . . ?
C83B C82 F11A F11B -88.1(19) . . . . ?
F13B C86 F12A F12B 52(4) . . . . ?
F14B C86 F12A F12B 161(3) . . . . ?
F13A C86 F12A F12B 11(3) . . . . ?
F14A C86 F12A F12B 121(3) . . . . ?
C85B C86 F12A F12B -138(3) . . . . ?
C85A C86 F12A F12B -86(3) . . . . ?
F13B C86 F12A F14B -109(3) . . . . ?
F13A C86 F12A F14B -150.3(19) . . . . ?
F12B C86 F12A F14B -161(3) . . . . ?
F14A C86 F12A F14B -40.5(16) . . . . ?
C85B C86 F12A F14B 60.6(19) . . . . ?
C85A C86 F12A F14B 112.4(16) . . . . ?
F14B C86 F13A F13B 70(4) . . . . ?
F12A C86 F13A F13B 148(3) . . . . ?
F12B C86 F13A F13B 156(3) . . . . ?
F14A C86 F13A F13B 35(3) . . . . ?
C85B C86 F13A F13B -63(3) . . . . ?
C85A C86 F13A F13B -115(2) . . . . ?
F13B C86 F13A F12B -156(3) . . . . ?
F14B C86 F13A F12B -86(4) . . . . ?
F12A C86 F13A F12B -8(2) . . . . ?
F14A C86 F13A F12B -121(2) . . . . ?
C85B C86 F13A F12B 142(3) . . . . ?
C85A C86 F13A F12B 89(2) . . . . ?
F13B C86 F14A F14B -171(2) . . . . ?
F12A C86 F14A F14B 46.5(18) . . . . ?
F13A C86 F14A F14B 161.2(19) . . . . ?
F12B C86 F14A F14B 90(2) . . . . ?
C85B C86 F14A F14B -77.4(17) . . . . ?
C85A C86 F14A F14B -80(3) . . . . ?
F14B C86 F14A F13B 171(2) . . . . ?
F12A C86 F14A F13B -142(2) . . . . ?
F13A C86 F14A F13B -27.4(19) . . . . ?
F12B C86 F14A F13B -98(2) . . . . ?
C85B C86 F14A F13B 93.9(19) . . . . ?
C85A C86 F14A F13B 92(3) . . . . ?
F11B F11A F9B C82 -15(3) . . . . ?
C82 F11A F9B F9A 38.5(19) . . . . ?
F11B F11A F9B F9A 24(4) . . . . ?
F10B C82 F9B F11A 139(3) . . . . ?
F11B C82 F9B F11A 12(3) . . . . ?
F10A C82 F9B F11A 62(3) . . . . ?
F9A C82 F9B F11A 138(2) . . . . ?
C83A C82 F9B F11A -131(2) . . . . ?
C83B C82 F9B F11A -90(2) . . . . ?
F11A C82 F9B F9A -138(2) . . . . ?
F10B C82 F9B F9A 1(2) . . . . ?
F11B C82 F9B F9A -125.7(19) . . . . ?
F10A C82 F9B F9A -75(3) . . . . ?
C83A C82 F9B F9A 91.0(16) . . . . ?
C83B C82 F9B F9A 132.3(18) . . . . ?
F10B F9A F9B F11A -41(4) . . . . ?
C82 F9A F9B F11A -40(2) . . . . ?
F10B F9A F9B C82 -2(2) . . . . ?
F9B F9A F10B C82 1(2) . . . . ?
C82 F9A F10B F10A 45(2) . . . . ?
F9B F9A F10B F10A 46(4) . . . . ?
C82 F9A F10B C83A -52.6(12) . . . . ?
F9B F9A F10B C83A -51(2) . . . . ?
F11A C82 F10B F9A 51(4) . . . . ?
F11B C82 F10B F9A 124(2) . . . . ?
F9B C82 F10B F9A -2(3) . . . . ?
F10A C82 F10B F9A 135(3) . . . . ?
C83A C82 F10B F9A -102(2) . . . . ?
C83B C82 F10B F9A -131(2) . . . . ?
F11A C82 F10B F10A -84(3) . . . . ?
F11B C82 F10B F10A -11(2) . . . . ?
F9B C82 F10B F10A -137(2) . . . . ?
F9A C82 F10B F10A -135(3) . . . . ?
C83A C82 F10B F10A 123(2) . . . . ?
C83B C82 F10B F10A 94(2) . . . . ?
F11A C82 F10B C83A 153(3) . . . . ?
F11B C82 F10B C83A -134(2) . . . . ?
F9B C82 F10B C83A 101(2) . . . . ?
F10A C82 F10B C83A -123(2) . . . . ?
F9A C82 F10B C83A 102(2) . . . . ?
C83B C82 F10B C83A -28.8(15) . . . . ?
F11B F10A F10B F9A -35(4) . . . . ?
C82 F10A F10B F9A -48(2) . . . . ?
F11B F10A F10B C82 13(3) . . . . ?
F11B F10A F10B C83A 56(3) . . . . ?
C82 F10A F10B C83A 43.6(14) . . . . ?
C83B C83A F10B F9A 110(2) . . . . ?
O34 C83A F10B F9A 35(5) . . . . ?
C84A C83A F10B F9A -143(2) . . . . ?
C82 C83A F10B F9A 66.8(15) . . . . ?
C83B C83A F10B C82 43(2) . . . . ?
O34 C83A F10B C82 -32(4) . . . . ?
C84A C83A F10B C82 150(2) . . . . ?
C83B C83A F10B F10A -6(3) . . . . ?
O34 C83A F10B F10A -81(5) . . . . ?
C84A C83A F10B F10A 101(3) . . . . ?
C82 C83A F10B F10A -49.3(15) . . . . ?
F10B F10A F11B C82 -12(3) . . . . ?
F10B F10A F11B F11A 14(4) . . . . ?
C82 F10A F11B F11A 26(2) . . . . ?
F11A C82 F11B F10A 152(2) . . . . ?
F10B C82 F11B F10A 12(3) . . . . ?
F9B C82 F11B F10A 143(2) . . . . ?
F9A C82 F11B F10A 69(2) . . . . ?
C83A C82 F11B F10A -90(3) . . . . ?
C83B C82 F11B F10A -104.7(19) . . . . ?
F10B C82 F11B F11A -140(2) . . . . ?
F9B C82 F11B F11A -10(2) . . . . ?
F10A C82 F11B F11A -152(2) . . . . ?
F9A C82 F11B F11A -83(2) . . . . ?
C83A C82 F11B F11A 118(2) . . . . ?
C83B C82 F11B F11A 102.9(17) . . . . ?
F9B F11A F11B F10A -14(5) . . . . ?
C82 F11A F11B F10A -29(3) . . . . ?
F9B F11A F11B C82 16(3) . . . . ?
F14B F12A F12B C86 19(3) . . . . ?
C86 F12A F12B F13A -11(3) . . . . ?
F14B F12A F12B F13A 8(6) . . . . ?
F13B C86 F12B F12A -150(2) . . . . ?
F14B C86 F12B F12A -18(3) . . . . ?
F13A C86 F12B F12A -169(3) . . . . ?
F14A C86 F12B F12A -78(3) . . . . ?
C85B C86 F12B F12A 80(4) . . . . ?
C85A C86 F12B F12A 96(2) . . . . ?
F13B C86 F12B F13A 19(2) . . . . ?
F14B C86 F12B F13A 150.7(18) . . . . ?
F12A C86 F12B F13A 169(3) . . . . ?
F14A C86 F12B F13A 90(2) . . . . ?
C85B C86 F12B F13A -111(3) . . . . ?
C85A C86 F12B F13A -95.3(14) . . . . ?
F13B F13A F12B F12A -12(6) . . . . ?
C86 F13A F12B F12A 12(3) . . . . ?
F13B F13A F12B C86 -25(3) . . . . ?
F12B F13A F13B C86 23(3) . . . . ?
C86 F13A F13B F14A -39(2) . . . . ?
F12B F13A F13B F14A -16(5) . . . . ?
F14B C86 F13B F13A -150(2) . . . . ?
F12A C86 F13B F13A -58(4) . . . . ?
F12B C86 F13B F13A -24(3) . . . . ?
F14A C86 F13B F13A -141(3) . . . . ?
C85B C86 F13B F13A 130(2) . . . . ?
C85A C86 F13B F13A 76(2) . . . . ?
F14B C86 F13B F14A -8(2) . . . . ?
F12A C86 F13B F14A 83(3) . . . . ?
F13A C86 F13B F14A 141(3) . . . . ?
F12B C86 F13B F14A 118(2) . . . . ?
C85B C86 F13B F14A -88.6(18) . . . . ?
C85A C86 F13B F14A -143(2) . . . . ?
F14B F14A F13B F13A 49(4) . . . . ?
C86 F14A F13B F13A 42(3) . . . . ?
F14B F14A F13B C86 8(2) . . . . ?
F13B F14A F14B C86 -7(2) . . . . ?
C86 F14A F14B F12A -41.5(14) . . . . ?
F13B F14A F14B F12A -49(3) . . . . ?
C86 F14A F14B C85B 59.4(13) . . . . ?
F13B F14A F14B C85B 52(2) . . . . ?
F13B C86 F14B F14A 9(2) . . . . ?
F12A C86 F14B F14A -131.1(19) . . . . ?
F13A C86 F14B F14A -42(4) . . . . ?
F12B C86 F14B F14A -118(2) . . . . ?
C85B C86 F14B F14A 97.4(19) . . . . ?
C85A C86 F14B F14A 143(2) . . . . ?
F13B C86 F14B F12A 140(2) . . . . ?
F13A C86 F14B F12A 89(4) . . . . ?
F12B C86 F14B F12A 13(2) . . . . ?
F14A C86 F14B F12A 131.1(19) . . . . ?
C85B C86 F14B F12A -131.5(16) . . . . ?
C85A C86 F14B F12A -85.7(16) . . . . ?
F13B C86 F14B C85B -88(2) . . . . ?
F12A C86 F14B C85B 131.5(16) . . . . ?
F13A C86 F14B C85B -140(4) . . . . ?
F12B C86 F14B C85B 145(2) . . . . ?
F14A C86 F14B C85B -97.4(19) . . . . ?
C85A C86 F14B C85B 45.9(14) . . . . ?
F12B F12A F14B F14A 26(4) . . . . ?
C86 F12A F14B F14A 46.9(16) . . . . ?
F12B F12A F14B C86 -21(4) . . . . ?
F12B F12A F14B C85B -63(4) . . . . ?
C86 F12A F14B C85B -41.4(13) . . . . ?
O33 C85B F14B F14A -150(2) . . . . ?
C84B C85B F14B F14A 69(2) . . . . ?
C85A C85B F14B F14A -113.0(18) . . . . ?
C86 C85B F14B F14A -66.8(13) . . . . ?
O33 C85B F14B C86 -83(2) . . . . ?
C84B C85B F14B C86 135(2) . . . . ?
C85A C85B F14B C86 -46.1(15) . . . . ?
O33 C85B F14B F12A -43(2) . . . . ?
C84B C85B F14B F12A 175.3(18) . . . . ?
C85A C85B F14B F12A -6.3(18) . . . . ?
C86 C85B F14B F12A 39.9(13) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_testsad
_database_code_depnum_ccdc_archive 'CCDC 1424330'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2014-07-29T15:49:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[ReCl(CO)3]'
_chemical_formula_sum            'C177 H310 Cl Cr14 F16 N4 Ni2 O67 Re'
_chemical_formula_weight         4937.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   30.477(5)
_cell_length_b                   16.591(3)
_cell_length_c                   53.880(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.480(2)
_cell_angle_gamma                90
_cell_volume                     26872(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             10256.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_T_max  0.7855


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_number            154087
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         22.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.676
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.676
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.676
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             33174
_reflns_number_gt                17938
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined. Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0925P)²+951.4945P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         33174
_refine_ls_number_parameters     2540
_refine_ls_number_restraints     4412
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.156
_refine_ls_wR_factor_ref         0.4004
_refine_ls_wR_factor_gt          0.3572
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.59638(12) 0.4207(2) 0.39718(7) 0.0660(10) Uani 0.5 d . .
Ni1A Ni 0.59638(12) 0.4207(2) 0.39718(7) 0.0660(10) Uani 0.5 d . .
Cr2A Cr 0.67578(13) 0.3515(3) 0.36432(8) 0.0678(12) Uani 1 d . .
Cr3A Cr 0.68304(12) 0.1979(3) 0.32352(7) 0.0600(11) Uani 1 d . .
Cr4A Cr 0.63629(11) 0.0115(2) 0.31688(7) 0.0521(10) Uani 1 d . .
Cr5A Cr 0.53728(11) -0.0621(2) 0.32755(7) 0.0469(9) Uani 1 d . .
Cr6A Cr 0.46974(11) -0.0095(2) 0.36895(7) 0.0508(10) Uani 1 d . .
Cr7A Cr 0.45326(12) 0.1612(2) 0.40046(7) 0.0522(10) Uani 1 d . .
Cr8A Cr 0.51734(12) 0.3203(2) 0.42218(7) 0.0686(11) Uani 0.5 d . .
Ni8A Ni 0.51734(12) 0.3203(2) 0.42218(7) 0.0686(11) Uani 0.5 d . .
F1A F 0.6317(4) 0.3290(8) 0.3851(2) 0.061(3) Uani 1 d . .
F2A F 0.6496(4) 0.2678(7) 0.3415(2) 0.056(3) Uani 1 d . .
F3A F 0.6532(3) 0.1088(7) 0.3363(2) 0.051(3) Uani 1 d . .
F4A F 0.5767(3) 0.0248(7) 0.3226(2) 0.046(3) Uani 1 d . .
F5A F 0.5271(3) -0.0104(7) 0.3580(2) 0.049(3) Uani 1 d . .
F6A F 0.4755(3) 0.1037(6) 0.3737(2) 0.047(3) Uani 1 d . .
F7A F 0.5106(4) 0.2089(8) 0.4089(2) 0.058(3) Uani 1 d . .
F8A F 0.5475(4) 0.3421(7) 0.3941(3) 0.064(4) Uani 1 d . .
O1A O 0.6485(6) 0.4941(10) 0.4024(3) 0.077(5) Uani 1 d . .
O2A O 0.7040(6) 0.4297(11) 0.3881(4) 0.077(5) Uani 1 d . .
O3A O 0.5771(6) 0.4556(10) 0.3624(4) 0.078(5) Uani 1 d . .
O4A O 0.6381(6) 0.4310(11) 0.3444(3) 0.070(5) Uani 1 d . .
O5A O 0.7195(6) 0.3776(12) 0.3425(4) 0.081(5) Uani 1 d . .
O6A O 0.7119(5) 0.2896(10) 0.3105(3) 0.067(5) Uani 1 d . .
O7A O 0.7155(5) 0.2669(11) 0.3829(3) 0.067(5) Uani 1 d . .
O8A O 0.7314(5) 0.1879(11) 0.3520(3) 0.070(5) Uani 1 d . .
O9A O 0.7189(5) 0.1254(10) 0.3053(3) 0.060(4) Uani 1 d . .
O10A O 0.6974(5) -0.0009(10) 0.3113(3) 0.066(4) Uani 1 d . .
O11A O 0.6362(4) 0.2046(9) 0.2936(3) 0.052(4) Uani 1 d . .
O12A O 0.6213(5) 0.0727(10) 0.2861(3) 0.059(4) Uani 1 d . .
O13A O 0.6209(5) -0.0855(9) 0.2966(3) 0.053(4) Uani 1 d . .
O14A O 0.5482(5) -0.1148(8) 0.2964(3) 0.053(4) Uani 1 d . .
O15A O 0.6501(5) -0.0522(11) 0.3473(3) 0.063(4) Uani 1 d . .
O16A O 0.5861(5) -0.1231(10) 0.3474(3) 0.058(4) Uani 1 d . .
O17A O 0.4985(5) -0.1538(9) 0.3329(3) 0.057(4) Uani 1 d . .
O18A O 0.4645(5) -0.1245(9) 0.3651(3) 0.058(4) Uani 1 d . .
O19A O 0.4876(4) -0.0063(8) 0.3079(3) 0.045(3) Uani 1 d . .
O20A O 0.4387(4) 0.0072(9) 0.3343(3) 0.052(4) Uani 1 d . .
O21A O 0.4110(5) -0.0132(9) 0.3792(3) 0.059(4) Uani 1 d . .
O22A O 0.3953(4) 0.1107(10) 0.3912(3) 0.058(4) Uani 1 d . .
O23A O 0.5002(5) -0.0266(9) 0.4029(3) 0.057(4) Uani 1 d . .
O24A O 0.4737(6) 0.0712(10) 0.4240(3) 0.065(4) Uani 1 d . .
O25A O 0.4303(5) 0.2110(10) 0.4280(3) 0.062(4) Uani 1 d . .
O26A O 0.4844(6) 0.2901(11) 0.4491(3) 0.072(5) Uani 1 d . .
O27A O 0.4332(5) 0.2482(9) 0.3773(3) 0.056(4) Uani 1 d . .
O28A O 0.4615(5) 0.3560(10) 0.3996(3) 0.062(4) Uani 1 d . .
O29A O 0.5237(6) 0.4303(12) 0.4368(4) 0.087(6) Uani 1 d . .
O30A O 0.5598(7) 0.5039(11) 0.4114(4) 0.084(5) Uani 1 d . .
O31A O 0.5714(6) 0.2865(11) 0.4430(3) 0.075(5) Uani 1 d . .
O32A O 0.6221(6) 0.3763(11) 0.4317(3) 0.074(5) Uani 1 d . .
C1A C 0.6867(11) 0.4839(19) 0.4002(6) 0.086(7) Uani 1 d . .
C2A C 0.7248(8) 0.5421(14) 0.4149(5) 0.100(8) Uani 1 d . .
C3A C 0.7559(12) 0.569(2) 0.3981(7) 0.188(17) Uani 1 d . .
H3A1 H 0.7696 0.5223 0.3919 0.282 Uiso 1 calc . .
H3A2 H 0.7784 0.6026 0.4073 0.282 Uiso 1 calc . .
H3A3 H 0.7398 0.5981 0.3842 0.282 Uiso 1 calc . .
C4A C 0.7507(12) 0.4957(19) 0.4366(7) 0.192(19) Uani 1 d . .
H4A1 H 0.7309 0.4779 0.4476 0.289 Uiso 1 calc . .
H4A2 H 0.7732 0.5299 0.4458 0.289 Uiso 1 calc . .
H4A3 H 0.7646 0.4498 0.4303 0.289 Uiso 1 calc . .
C5A C 0.7019(9) 0.6128(15) 0.4247(6) 0.129(12) Uani 1 d . .
H5A1 H 0.682 0.5938 0.4355 0.193 Uiso 1 calc . .
H5A2 H 0.6853 0.6418 0.4108 0.193 Uiso 1 calc . .
H5A3 H 0.7237 0.6478 0.4341 0.193 Uiso 1 calc . .
C6A C 0.5977(11) 0.4549(17) 0.3442(6) 0.078(6) Uani 1 d . .
C7A C 0.5760(8) 0.4922(13) 0.3181(5) 0.090(7) Uani 1 d . .
C8A C 0.5276(8) 0.507(2) 0.3173(6) 0.140(13) Uani 1 d . .
H8A1 H 0.5126 0.4573 0.3189 0.21 Uiso 1 calc . .
H8A2 H 0.5155 0.5325 0.3016 0.21 Uiso 1 calc . .
H8A3 H 0.5235 0.5425 0.3309 0.21 Uiso 1 calc . .
C9A C 0.5997(12) 0.5704(16) 0.3149(8) 0.178(17) Uani 1 d . .
H9A1 H 0.6308 0.56 0.3153 0.268 Uiso 1 calc . .
H9A2 H 0.596 0.6066 0.3283 0.268 Uiso 1 calc . .
H9A3 H 0.5875 0.5943 0.299 0.268 Uiso 1 calc . .
C10A C 0.5833(9) 0.4324(16) 0.2980(5) 0.097(9) Uani 1 d . .
H10A H 0.567 0.384 0.2998 0.146 Uiso 1 calc . .
H10B H 0.6145 0.4201 0.2996 0.146 Uiso 1 calc . .
H10C H 0.5732 0.4553 0.2817 0.146 Uiso 1 calc . .
C11A C 0.7273(8) 0.3524(18) 0.3209(6) 0.071(6) Uani 1 d . .
C12A C 0.7531(7) 0.4118(13) 0.3059(4) 0.085(7) Uani 1 d . .
C13A C 0.7906(8) 0.3619(15) 0.2996(6) 0.104(9) Uani 1 d . .
H13A H 0.7788 0.3168 0.2895 0.156 Uiso 1 calc . .
H13B H 0.8083 0.3428 0.3149 0.156 Uiso 1 calc . .
H13C H 0.8087 0.3941 0.2905 0.156 Uiso 1 calc . .
C14A C 0.7215(8) 0.4349(15) 0.2825(4) 0.093(8) Uani 1 d . .
H14A H 0.7118 0.3872 0.273 0.14 Uiso 1 calc . .
H14B H 0.7364 0.47 0.2724 0.14 Uiso 1 calc . .
H14C H 0.6962 0.4622 0.287 0.14 Uiso 1 calc . .
C15A C 0.7699(10) 0.4857(15) 0.3207(5) 0.115(11) Uani 1 d . .
H15A H 0.7904 0.47 0.3353 0.172 Uiso 1 calc . .
H15B H 0.7453 0.5139 0.3257 0.172 Uiso 1 calc . .
H15C H 0.7846 0.5204 0.3104 0.172 Uiso 1 calc . .
C16A C 0.7366(8) 0.211(2) 0.3741(6) 0.077(6) Uani 1 d . .
C17A C 0.7780(8) 0.1795(19) 0.3917(5) 0.107(9) Uani 1 d . .
C18A C 0.8180(9) 0.211(3) 0.3820(7) 0.181(17) Uani 1 d . .
H18A H 0.8163 0.1957 0.3647 0.271 Uiso 1 calc . .
H18B H 0.8444 0.1881 0.3917 0.271 Uiso 1 calc . .
H18C H 0.819 0.2684 0.3835 0.271 Uiso 1 calc . .
C19A C 0.7795(12) 0.208(3) 0.4183(6) 0.204(19) Uani 1 d . .
H19A H 0.7779 0.266 0.4185 0.306 Uiso 1 calc . .
H19B H 0.8067 0.191 0.4284 0.306 Uiso 1 calc . .
H19C H 0.7547 0.1862 0.425 0.306 Uiso 1 calc . .
C20A C 0.7778(15) 0.0887(19) 0.3905(9) 0.24(2) Uani 1 d . .
H20A H 0.7766 0.0718 0.3734 0.353 Uiso 1 calc . .
H20B H 0.7522 0.0684 0.3968 0.353 Uiso 1 calc . .
H20C H 0.8044 0.0682 0.4006 0.353 Uiso 1 calc . .
C21A C 0.7229(8) 0.0509(18) 0.3052(5) 0.065(6) Uani 1 d . .
C22A C 0.7643(7) 0.0192(13) 0.2944(4) 0.086(7) Uani 1 d . .
C23A C 0.8046(8) 0.038(2) 0.3131(6) 0.154(14) Uani 1 d . .
H23A H 0.8058 0.0948 0.3163 0.231 Uiso 1 calc . .
H23B H 0.8306 0.0217 0.3065 0.231 Uiso 1 calc . .
H23C H 0.8033 0.0093 0.3284 0.231 Uiso 1 calc . .
C24A C 0.7660(11) 0.0646(17) 0.2702(5) 0.120(11) Uani 1 d . .
H24A H 0.74 0.0523 0.2582 0.18 Uiso 1 calc . .
H24B H 0.7921 0.0486 0.2635 0.18 Uiso 1 calc . .
H24C H 0.7671 0.1214 0.2735 0.18 Uiso 1 calc . .
C25A C 0.7608(8) -0.0701(12) 0.2890(6) 0.096(9) Uani 1 d . .
H25A H 0.7341 -0.0809 0.2773 0.144 Uiso 1 calc . .
H25B H 0.76 -0.099 0.3044 0.144 Uiso 1 calc . .
H25C H 0.7861 -0.0873 0.2819 0.144 Uiso 1 calc . .
C26A C 0.6203(7) 0.1481(15) 0.2798(5) 0.054(5) Uani 1 d . .
C27A C 0.5967(5) 0.1663(10) 0.2533(4) 0.052(5) Uani 1 d . .
C28A C 0.5510(6) 0.1309(14) 0.2491(5) 0.074(7) Uani 1 d . .
H28A H 0.553 0.0738 0.252 0.111 Uiso 1 calc . .
H28B H 0.5369 0.1411 0.2321 0.111 Uiso 1 calc . .
H28C H 0.5339 0.155 0.2606 0.111 Uiso 1 calc . .
C29A C 0.6242(7) 0.1272(13) 0.2354(4) 0.067(6) Uani 1 d . .
H29A H 0.6535 0.1499 0.238 0.101 Uiso 1 calc . .
H29B H 0.6102 0.1369 0.2183 0.101 Uiso 1 calc . .
H29C H 0.626 0.0702 0.2384 0.101 Uiso 1 calc . .
C30A C 0.5943(8) 0.2566(10) 0.2492(5) 0.070(7) Uani 1 d . .
H30A H 0.6238 0.2788 0.2522 0.105 Uiso 1 calc . .
H30B H 0.5769 0.2804 0.2606 0.105 Uiso 1 calc . .
H30C H 0.5807 0.2678 0.2322 0.105 Uiso 1 calc . .
C31A C 0.5852(8) -0.1219(14) 0.2873(5) 0.058(5) Uani 1 d . .
C32A C 0.5852(7) -0.1729(13) 0.2656(4) 0.073(6) Uani 1 d . .
C33A C 0.5907(13) -0.1220(17) 0.2434(5) 0.147(14) Uani 1 d . .
H33A H 0.5901 -0.1557 0.2288 0.22 Uiso 1 calc . .
H33B H 0.6187 -0.0942 0.2467 0.22 Uiso 1 calc . .
H33C H 0.567 -0.0834 0.2403 0.22 Uiso 1 calc . .
C34A C 0.6251(8) -0.2295(18) 0.2710(6) 0.137(13) Uani 1 d . .
H34A H 0.6255 -0.2642 0.2568 0.206 Uiso 1 calc . .
H34B H 0.6228 -0.2615 0.2856 0.206 Uiso 1 calc . .
H34C H 0.652 -0.1984 0.274 0.206 Uiso 1 calc . .
C35A C 0.5441(8) -0.2241(19) 0.2593(6) 0.119(12) Uani 1 d . .
H35A H 0.5459 -0.2555 0.2445 0.178 Uiso 1 calc . .
H35B H 0.5183 -0.19 0.2562 0.178 Uiso 1 calc . .
H35C H 0.5418 -0.2595 0.2731 0.178 Uiso 1 calc . .
C36A C 0.6275(8) -0.1085(16) 0.3551(4) 0.059(5) Uani 1 d . .
C37A C 0.6517(6) -0.1704(13) 0.3743(4) 0.075(6) Uani 1 d . .
C38A C 0.6964(7) -0.1393(17) 0.3859(5) 0.109(10) Uani 1 d . .
H38A H 0.6928 -0.0908 0.3951 0.163 Uiso 1 calc . .
H38B H 0.7136 -0.128 0.3729 0.163 Uiso 1 calc . .
H38C H 0.7114 -0.1791 0.3971 0.163 Uiso 1 calc . .
C39A C 0.6583(11) -0.2465(17) 0.3601(6) 0.151(15) Uani 1 d . .
H39A H 0.6299 -0.2677 0.3526 0.227 Uiso 1 calc . .
H39B H 0.6737 -0.2856 0.3716 0.227 Uiso 1 calc . .
H39C H 0.6756 -0.2348 0.3472 0.227 Uiso 1 calc . .
C40A C 0.6231(8) -0.1857(19) 0.3942(5) 0.121(12) Uani 1 d . .
H40A H 0.6196 -0.1365 0.403 0.182 Uiso 1 calc . .
H40B H 0.6371 -0.2254 0.4058 0.182 Uiso 1 calc . .
H40C H 0.5945 -0.205 0.3863 0.182 Uiso 1 calc . .
C41A C 0.4765(8) -0.1699(13) 0.3493(5) 0.053(5) Uani 1 d . .
C42A C 0.4629(6) -0.2628(12) 0.3506(4) 0.068(6) Uani 1 d . .
C43A C 0.4522(9) -0.2969(17) 0.3248(4) 0.101(9) Uani 1 d . .
H43A H 0.4256 -0.2722 0.316 0.151 Uiso 1 calc . .
H43B H 0.4478 -0.354 0.3258 0.151 Uiso 1 calc . .
H43C H 0.4764 -0.2865 0.3158 0.151 Uiso 1 calc . .
C44A C 0.5049(7) -0.3037(15) 0.3637(5) 0.084(8) Uani 1 d . .
H44A H 0.5126 -0.283 0.3805 0.125 Uiso 1 calc . .
H44B H 0.5288 -0.2931 0.3545 0.125 Uiso 1 calc . .
H44C H 0.5001 -0.3608 0.3643 0.125 Uiso 1 calc . .
C45A C 0.4255(8) -0.2724(16) 0.3657(5) 0.095(9) Uani 1 d . .
H45A H 0.4341 -0.2488 0.3821 0.143 Uiso 1 calc . .
H45B H 0.4193 -0.3286 0.3675 0.143 Uiso 1 calc . .
H45C H 0.3993 -0.2458 0.3572 0.143 Uiso 1 calc . .
C46A C 0.4484(7) 0.0110(13) 0.3131(4) 0.046(5) Uani 1 d . .
C47A C 0.4135(6) 0.0392(11) 0.2914(4) 0.059(5) Uani 1 d . .
C48A C 0.3821(9) -0.0298(14) 0.2861(5) 0.105(10) Uani 1 d . .
H48A H 0.3978 -0.0759 0.2812 0.158 Uiso 1 calc . .
H48B H 0.3585 -0.0156 0.2727 0.158 Uiso 1 calc . .
H48C H 0.3699 -0.0424 0.301 0.158 Uiso 1 calc . .
C49A C 0.3903(9) 0.1124(15) 0.2996(5) 0.108(10) Uani 1 d . .
H49A H 0.3777 0.0995 0.3144 0.162 Uiso 1 calc . .
H49B H 0.367 0.1288 0.2864 0.162 Uiso 1 calc . .
H49C H 0.4113 0.1555 0.3034 0.162 Uiso 1 calc . .
C50A C 0.4332(8) 0.0597(16) 0.2682(4) 0.078(7) Uani 1 d . .
H50A H 0.4478 0.013 0.2628 0.118 Uiso 1 calc . .
H50B H 0.4544 0.1026 0.272 0.118 Uiso 1 calc . .
H50C H 0.4099 0.0764 0.2549 0.118 Uiso 1 calc . .
C51A C 0.3856(8) 0.0431(18) 0.3845(5) 0.068(6) Uani 1 d . .
C52A C 0.3354(8) 0.0206(16) 0.3810(5) 0.113(9) Uani 1 d . .
C53A C 0.3098(11) 0.079(2) 0.3628(7) 0.193(17) Uani 1 d . .
H53A H 0.3169 0.0697 0.3463 0.29 Uiso 1 calc . .
H53B H 0.3177 0.1329 0.368 0.29 Uiso 1 calc . .
H53C H 0.2785 0.0709 0.3624 0.29 Uiso 1 calc . .
C54A C 0.3210(12) 0.035(3) 0.4062(6) 0.196(18) Uani 1 d . .
H54A H 0.3283 0.0889 0.4117 0.295 Uiso 1 calc . .
H54B H 0.3361 -0.0025 0.4183 0.295 Uiso 1 calc . .
H54C H 0.2894 0.0269 0.4046 0.295 Uiso 1 calc . .
C55A C 0.3285(11) -0.0652(17) 0.3723(8) 0.200(18) Uani 1 d . .
H55A H 0.3399 -0.072 0.3568 0.299 Uiso 1 calc . .
H55B H 0.2974 -0.0777 0.3696 0.299 Uiso 1 calc . .
H55C H 0.344 -0.1007 0.3848 0.299 Uiso 1 calc . .
C56A C 0.4960(9) 0.0060(15) 0.4230(5) 0.065(6) Uani 1 d . .
C57A C 0.5174(8) -0.0256(14) 0.4479(4) 0.084(7) Uani 1 d . .
C58A C 0.5468(11) 0.0351(18) 0.4632(7) 0.160(15) Uani 1 d . .
H58A H 0.5297 0.0824 0.4655 0.239 Uiso 1 calc . .
H58B H 0.5708 0.0493 0.4546 0.239 Uiso 1 calc . .
H58C H 0.5585 0.0124 0.4794 0.239 Uiso 1 calc . .
C59A C 0.4819(9) -0.047(2) 0.4634(6) 0.153(14) Uani 1 d . .
H59A H 0.463 -0.0013 0.4643 0.229 Uiso 1 calc . .
H59B H 0.4957 -0.0622 0.4801 0.229 Uiso 1 calc . .
H59C H 0.4645 -0.0913 0.4556 0.229 Uiso 1 calc . .
C60A C 0.5448(11) -0.0990(17) 0.4444(5) 0.127(13) Uani 1 d . .
H60A H 0.5651 -0.0864 0.4331 0.19 Uiso 1 calc . .
H60B H 0.5255 -0.142 0.4376 0.19 Uiso 1 calc . .
H60C H 0.5613 -0.1152 0.4604 0.19 Uiso 1 calc . .
C61A C 0.4492(9) 0.2524(18) 0.4467(5) 0.071(6) Uani 1 d . .
C62A C 0.4215(7) 0.2543(12) 0.4694(4) 0.078(6) Uani 1 d . .
C63A C 0.4051(11) 0.3386(13) 0.4697(6) 0.120(11) Uani 1 d . .
H63A H 0.4299 0.3749 0.4719 0.18 Uiso 1 calc . .
H63B H 0.3888 0.3452 0.4834 0.18 Uiso 1 calc . .
H63C H 0.386 0.35 0.4541 0.18 Uiso 1 calc . .
C64A C 0.4544(9) 0.2395(18) 0.4932(5) 0.104(9) Uani 1 d . .
H64A H 0.4648 0.1849 0.4934 0.155 Uiso 1 calc . .
H64B H 0.4401 0.2487 0.5076 0.155 Uiso 1 calc . .
H64C H 0.4791 0.2756 0.4938 0.155 Uiso 1 calc . .
C65A C 0.3839(9) 0.1943(17) 0.4669(6) 0.123(12) Uani 1 d . .
H65A H 0.3958 0.1406 0.4672 0.184 Uiso 1 calc . .
H65B H 0.3644 0.203 0.4512 0.184 Uiso 1 calc . .
H65C H 0.3677 0.2009 0.4805 0.184 Uiso 1 calc . .
C66A C 0.4390(9) 0.3243(15) 0.3810(5) 0.064(6) Uani 1 d . .
C67A C 0.4107(7) 0.3785(13) 0.3619(4) 0.072(6) Uani 1 d . .
C68A C 0.3693(9) 0.398(2) 0.3725(6) 0.165(15) Uani 1 d . .
H68A H 0.3521 0.3503 0.3733 0.247 Uiso 1 calc . .
H68B H 0.352 0.4372 0.3619 0.247 Uiso 1 calc . .
H68C H 0.3775 0.4204 0.3891 0.247 Uiso 1 calc . .
C69A C 0.4364(12) 0.4557(17) 0.3609(7) 0.180(17) Uani 1 d . .
H69A H 0.4199 0.4915 0.3488 0.27 Uiso 1 calc . .
H69B H 0.4647 0.4441 0.3561 0.27 Uiso 1 calc . .
H69C H 0.4409 0.4808 0.3772 0.27 Uiso 1 calc . .
C70A C 0.3991(9) 0.3414(16) 0.3359(4) 0.089(8) Uani 1 d . .
H70A H 0.3835 0.2916 0.3371 0.134 Uiso 1 calc . .
H70B H 0.426 0.3313 0.3293 0.134 Uiso 1 calc . .
H70C H 0.3806 0.3778 0.325 0.134 Uiso 1 calc . .
C71A C 0.5383(11) 0.4949(18) 0.4286(6) 0.083(7) Uani 1 d . .
C72A C 0.5193(8) 0.5736(15) 0.4408(4) 0.099(8) Uani 1 d . .
C73A C 0.5521(9) 0.6383(16) 0.4386(6) 0.123(11) Uani 1 d . .
H73A H 0.5804 0.6236 0.4481 0.185 Uiso 1 calc . .
H73B H 0.5422 0.6878 0.4451 0.185 Uiso 1 calc . .
H73C H 0.5549 0.6455 0.4213 0.185 Uiso 1 calc . .
C74A C 0.5166(10) 0.5556(16) 0.4680(4) 0.104(10) Uani 1 d . .
H74A H 0.4951 0.5137 0.4688 0.156 Uiso 1 calc . .
H74B H 0.5077 0.6033 0.4759 0.156 Uiso 1 calc . .
H74C H 0.5451 0.5382 0.4765 0.156 Uiso 1 calc . .
C75A C 0.4741(9) 0.594(2) 0.4263(6) 0.129(12) Uani 1 d . .
H75A H 0.4539 0.5505 0.428 0.194 Uiso 1 calc . .
H75B H 0.4761 0.6013 0.4089 0.194 Uiso 1 calc . .
H75C H 0.4635 0.6425 0.4329 0.194 Uiso 1 calc . .
C76A C 0.6113(9) 0.3149(19) 0.4441(5) 0.072(6) Uani 1 d . .
C77A C 0.6485(9) 0.2745(19) 0.4608(5) 0.084(7) Uani 1 d . .
C78A C 0.6930(9) 0.2884(19) 0.4583(5) 0.084(7) Uani 1 d . .
H78A H 0.7001 0.3232 0.4461 0.101 Uiso 1 calc . .
C79A C 0.7262(11) 0.2490(19) 0.4748(6) 0.096(8) Uani 1 d . .
H79A H 0.7551 0.2662 0.4745 0.116 Uiso 1 calc . .
N80A N 0.7220(9) 0.1935(17) 0.4899(5) 0.101(7) Uani 1 d . .
C81A C 0.6793(12) 0.180(2) 0.4929(7) 0.119(9) Uani 1 d . .
H81A H 0.6744 0.1447 0.5056 0.143 Uiso 1 calc . .
C82A C 0.6426(11) 0.214(2) 0.4781(6) 0.106(9) Uani 1 d . .
H82A H 0.6141 0.1969 0.4797 0.127 Uiso 1 calc . .
C91A C 0.5105(8) 0.2503(13) 0.3118(5) 0.061(6) Uani 1 d . .
H91A H 0.4928 0.2969 0.3064 0.092 Uiso 1 calc . .
H91B H 0.4926 0.2027 0.3086 0.092 Uiso 1 calc . .
H91C H 0.5351 0.2472 0.3028 0.092 Uiso 1 calc . .
C92A C 0.5271(8) 0.2566(12) 0.3383(5) 0.054(6) Uani 1 d . .
H92A H 0.502 0.2611 0.3472 0.065 Uiso 1 calc . .
H92B H 0.5443 0.3058 0.3413 0.065 Uiso 1 calc . .
C93A C 0.5553(8) 0.1874(15) 0.3489(4) 0.062(6) Uani 1 d . .
H93A H 0.537 0.1393 0.3473 0.075 Uiso 1 calc . .
H93B H 0.5784 0.1796 0.3387 0.075 Uiso 1 calc . .
N94A N 0.5763(7) 0.1948(12) 0.3749(4) 0.069(5) Uani 1 d . .
H94A H 0.5535 0.2061 0.385 0.083 Uiso 1 calc . .
H94B H 0.5962 0.2409 0.3763 0.083 Uiso 1 calc . .
C95A C 0.6022(8) 0.1236(14) 0.3860(4) 0.060(6) Uani 1 d . .
H95A H 0.6243 0.1103 0.3756 0.072 Uiso 1 calc . .
H95B H 0.5822 0.0779 0.3856 0.072 Uiso 1 calc . .
C96A C 0.6253(9) 0.1362(16) 0.4127(5) 0.077(7) Uani 1 d . .
H96A H 0.6033 0.1481 0.4233 0.093 Uiso 1 calc . .
H96B H 0.6451 0.1822 0.4133 0.093 Uiso 1 calc . .
C97A C 0.6527(11) 0.0609(19) 0.4234(6) 0.109(11) Uani 1 d . .
H97A H 0.6667 0.0714 0.4403 0.164 Uiso 1 calc . .
H97B H 0.6751 0.0497 0.4132 0.164 Uiso 1 calc . .
H97C H 0.6333 0.0153 0.4231 0.164 Uiso 1 calc . .
Cr1B Cr 0.87936(13) 0.5832(2) 0.59141(9) 0.0830(13) Uani 0.5 d . .
Ni1B Ni 0.87936(13) 0.5832(2) 0.59141(9) 0.0830(13) Uani 0.5 d . .
Cr2B Cr 0.81818(12) 0.5309(2) 0.63613(8) 0.0618(11) Uani 1 d . .
Cr3B Cr 0.81281(12) 0.3745(2) 0.67637(8) 0.0598(11) Uani 1 d . .
Cr4B Cr 0.86120(11) 0.1909(2) 0.68236(7) 0.0502(9) Uani 1 d . .
Cr5B Cr 0.95965(11) 0.1178(2) 0.67022(7) 0.0522(10) Uani 1 d . .
Cr6B Cr 1.03179(12) 0.1880(2) 0.63330(8) 0.0627(11) Uani 1 d . .
Cr7B Cr 1.04356(13) 0.3566(3) 0.59950(9) 0.0721(13) Uani 1 d . .
Cr8B Cr 0.97378(12) 0.5066(3) 0.57408(8) 0.0752(12) Uani 0.5 d . .
Ni8B Ni 0.97378(12) 0.5066(3) 0.57408(8) 0.0752(12) Uani 0.5 d . .
F1B F 0.8550(4) 0.5007(7) 0.6125(2) 0.058(3) Uani 1 d . .
F2B F 0.8455(4) 0.4450(7) 0.6575(3) 0.062(4) Uani 1 d . .
F3B F 0.8427(3) 0.2860(6) 0.6635(2) 0.045(3) Uani 1 d . .
F4B F 0.9219(3) 0.2038(7) 0.6767(2) 0.047(3) Uani 1 d . .
F5B F 0.9738(3) 0.1763(7) 0.6417(2) 0.050(3) Uani 1 d . .
F6B F 1.0212(4) 0.3016(8) 0.6266(2) 0.063(4) Uani 1 d . .
F7B F 0.9847(4) 0.3985(7) 0.5894(2) 0.060(3) Uani 1 d . .
F8B F 0.9366(4) 0.5240(8) 0.6001(3) 0.071(4) Uani 1 d . .
O1B O 0.8196(7) 0.6335(14) 0.5822(5) 0.114(7) Uani 1 d . .
O2B O 0.7882(6) 0.6140(10) 0.6150(4) 0.079(5) Uani 1 d . .
O3B O 0.8972(6) 0.6497(10) 0.6211(5) 0.092(6) Uani 1 d . .
O4B O 0.8649(6) 0.6030(11) 0.6529(3) 0.074(5) Uani 1 d . .
O5B O 0.7807(6) 0.5616(10) 0.6604(4) 0.073(5) Uani 1 d . .
O6B O 0.7827(6) 0.4668(10) 0.6900(3) 0.073(5) Uani 1 d . .
O7B O 0.7727(6) 0.4572(11) 0.6193(3) 0.077(5) Uani 1 d . .
O8B O 0.7644(5) 0.3608(10) 0.6477(3) 0.067(4) Uani 1 d . .
O9B O 0.7790(5) 0.3035(11) 0.6952(3) 0.073(5) Uani 1 d . .
O10B O 0.8002(4) 0.1759(9) 0.6893(3) 0.053(4) Uani 1 d . .
O11B O 0.8601(5) 0.3819(9) 0.7061(3) 0.058(4) Uani 1 d . .
O12B O 0.8772(4) 0.2528(9) 0.7141(3) 0.053(4) Uani 1 d . .
O13B O 0.8768(5) 0.0939(9) 0.7018(3) 0.053(4) Uani 1 d . .
O14B O 0.9469(5) 0.0589(11) 0.6999(3) 0.073(5) Uani 1 d . .
O15B O 0.8465(4) 0.1283(9) 0.6516(3) 0.050(4) Uani 1 d . .
O16B O 0.9099(4) 0.0640(9) 0.6486(3) 0.062(4) Uani 1 d . .
O17B O 0.9964(5) 0.0296(9) 0.6640(3) 0.063(4) Uani 1 d . .
O18B O 1.0442(6) 0.0744(11) 0.6395(4) 0.085(6) Uani 1 d . .
O19B O 1.0103(5) 0.1661(10) 0.6922(3) 0.067(4) Uani 1 d . .
O20B O 1.0562(5) 0.2159(10) 0.6686(4) 0.069(5) Uani 1 d . .
O21B O 1.0916(5) 0.1960(12) 0.6253(4) 0.095(7) Uani 1 d . .
O22B O 1.1037(5) 0.3154(13) 0.6111(4) 0.105(7) Uani 1 d . .
O23B O 1.0085(6) 0.1590(11) 0.5990(3) 0.079(5) Uani 1 d . .
O24B O 1.0291(6) 0.2651(12) 0.5768(3) 0.081(5) Uani 1 d . .
O25B O 1.0680(6) 0.4107(13) 0.5732(4) 0.094(6) Uani 1 d . .
O26B O 1.0143(6) 0.4828(13) 0.5496(3) 0.087(6) Uani 1 d . .
O27B O 1.0581(6) 0.4521(11) 0.6215(4) 0.079(5) Uani 1 d . .
O28B O 1.0246(6) 0.5500(12) 0.5982(4) 0.087(6) Uani 1 d . .
O29B O 0.9641(7) 0.6151(11) 0.5603(4) 0.093(6) Uani 1 d . .
O30B O 0.9035(9) 0.6638(11) 0.5708(5) 0.114(7) Uani 1 d . .
O31B O 0.9227(5) 0.4565(11) 0.5506(3) 0.073(5) Uani 1 d . .
O32B O 0.8604(5) 0.5075(12) 0.5616(4) 0.082(5) Uani 1 d . .
C1B C 0.7909(10) 0.6528(19) 0.5943(7) 0.090(7) Uani 1 d . .
C2B C 0.7525(9) 0.6985(17) 0.5842(6) 0.127(10) Uani 1 d . .
C3B C 0.7353(15) 0.666(3) 0.5584(7) 0.26(2) Uani 1 d . .
H3B1 H 0.7103 0.6979 0.5508 0.387 Uiso 1 calc . .
H3B2 H 0.7264 0.6113 0.5596 0.387 Uiso 1 calc . .
H3B3 H 0.7584 0.6695 0.5482 0.387 Uiso 1 calc . .
C4B C 0.7716(10) 0.7807(17) 0.5805(10) 0.224(19) Uani 1 d . .
H4B1 H 0.7478 0.8181 0.5754 0.336 Uiso 1 calc . .
H4B2 H 0.7901 0.7778 0.5677 0.336 Uiso 1 calc . .
H4B3 H 0.789 0.7986 0.596 0.336 Uiso 1 calc . .
C5B C 0.7136(11) 0.703(2) 0.5982(8) 0.195(18) Uani 1 d . .
H5B1 H 0.6937 0.7453 0.591 0.293 Uiso 1 calc . .
H5B2 H 0.7242 0.7154 0.6156 0.293 Uiso 1 calc . .
H5B3 H 0.6981 0.6529 0.5969 0.293 Uiso 1 calc . .
C6B C 0.8938(10) 0.6475(16) 0.6443(7) 0.083(7) Uani 1 d . .
C7B C 0.9238(9) 0.7041(15) 0.6631(6) 0.126(9) Uani 1 d . .
C8B C 0.9170(12) 0.689(2) 0.6894(6) 0.176(16) Uani 1 d . .
H8B1 H 0.9265 0.6347 0.6941 0.263 Uiso 1 calc . .
H8B2 H 0.886 0.6943 0.6904 0.263 Uiso 1 calc . .
H8B3 H 0.934 0.7264 0.7005 0.263 Uiso 1 calc . .
C9B C 0.9078(12) 0.7877(16) 0.6551(8) 0.178(17) Uani 1 d . .
H9B1 H 0.9123 0.7972 0.6382 0.268 Uiso 1 calc . .
H9B2 H 0.9242 0.8268 0.6661 0.268 Uiso 1 calc . .
H9B3 H 0.8767 0.7923 0.6561 0.268 Uiso 1 calc . .
C10B C 0.9719(9) 0.694(2) 0.6603(9) 0.191(17) Uani 1 d . .
H10D H 0.9756 0.7082 0.6435 0.286 Uiso 1 calc . .
H10E H 0.9805 0.6386 0.6635 0.286 Uiso 1 calc . .
H10F H 0.9902 0.728 0.6722 0.286 Uiso 1 calc . .
C11B C 0.7736(9) 0.5381(17) 0.6803(6) 0.071(6) Uani 1 d . .
C12B C 0.7518(7) 0.5883(12) 0.6987(4) 0.080(7) Uani 1 d . .
C13B C 0.7847(8) 0.6084(16) 0.7216(5) 0.096(9) Uani 1 d . .
H13D H 0.8106 0.6323 0.7167 0.145 Uiso 1 calc . .
H13E H 0.793 0.5601 0.7311 0.145 Uiso 1 calc . .
H13F H 0.7716 0.6458 0.7319 0.145 Uiso 1 calc . .
C14B C 0.7362(9) 0.6663(14) 0.6851(5) 0.111(11) Uani 1 d . .
H14D H 0.7611 0.6926 0.6797 0.166 Uiso 1 calc . .
H14E H 0.7237 0.7011 0.6963 0.166 Uiso 1 calc . .
H14F H 0.7141 0.6543 0.6708 0.166 Uiso 1 calc . .
C15B C 0.7121(8) 0.5473(17) 0.7066(6) 0.110(10) Uani 1 d . .
H15D H 0.691 0.5336 0.692 0.165 Uiso 1 calc . .
H15E H 0.6984 0.5831 0.7171 0.165 Uiso 1 calc . .
H15F H 0.7216 0.4992 0.7159 0.165 Uiso 1 calc . .
C16B C 0.7550(7) 0.3972(16) 0.6259(5) 0.059(5) Uani 1 d . .
C17B C 0.7194(7) 0.3546(14) 0.6084(4) 0.077(6) Uani 1 d . .
C18B C 0.7259(11) 0.364(2) 0.5816(4) 0.149(14) Uani 1 d . .
H18D H 0.7023 0.337 0.5708 0.223 Uiso 1 calc . .
H18E H 0.7539 0.3405 0.5795 0.223 Uiso 1 calc . .
H18F H 0.7258 0.4201 0.5774 0.223 Uiso 1 calc . .
C19B C 0.7162(13) 0.2643(14) 0.6130(7) 0.168(16) Uani 1 d . .
H19D H 0.693 0.2417 0.6008 0.252 Uiso 1 calc . .
H19E H 0.7096 0.2554 0.6296 0.252 Uiso 1 calc . .
H19F H 0.744 0.2391 0.6115 0.252 Uiso 1 calc . .
C20B C 0.6756(8) 0.392(2) 0.6121(7) 0.185(17) Uani 1 d . .
H20D H 0.6517 0.3675 0.6008 0.278 Uiso 1 calc . .
H20E H 0.6762 0.4489 0.6087 0.278 Uiso 1 calc . .
H20F H 0.6712 0.3837 0.6291 0.278 Uiso 1 calc . .
C21B C 0.7746(7) 0.2260(16) 0.6956(5) 0.059(5) Uani 1 d . .
C22B C 0.7346(6) 0.1994(12) 0.7078(4) 0.068(6) Uani 1 d . .
C23B C 0.7368(8) 0.2394(15) 0.7329(4) 0.085(8) Uani 1 d . .
H23D H 0.7637 0.2237 0.7437 0.127 Uiso 1 calc . .
H23E H 0.7116 0.2232 0.7403 0.127 Uiso 1 calc . .
H23F H 0.7364 0.2968 0.7307 0.127 Uiso 1 calc . .
C24B C 0.6921(7) 0.2232(16) 0.6910(5) 0.097(9) Uani 1 d . .
H24D H 0.6907 0.2809 0.6895 0.145 Uiso 1 calc . .
H24E H 0.6671 0.2041 0.6981 0.145 Uiso 1 calc . .
H24F H 0.6913 0.1998 0.6746 0.145 Uiso 1 calc . .
C25B C 0.7385(8) 0.1091(12) 0.7104(5) 0.091(8) Uani 1 d . .
H25D H 0.7661 0.0958 0.721 0.137 Uiso 1 calc . .
H25E H 0.7377 0.0852 0.6942 0.137 Uiso 1 calc . .
H25F H 0.7142 0.0889 0.7179 0.137 Uiso 1 calc . .
C26B C 0.8780(8) 0.3251(17) 0.7193(5) 0.058(5) Uani 1 d . .
C27B C 0.9034(6) 0.3446(12) 0.7456(4) 0.068(6) Uani 1 d . .
C28B C 0.8800(7) 0.3045(14) 0.7647(4) 0.072(7) Uani 1 d . .
H28D H 0.8954 0.3164 0.7813 0.108 Uiso 1 calc . .
H28E H 0.8797 0.2472 0.7621 0.108 Uiso 1 calc . .
H28F H 0.85 0.324 0.7629 0.108 Uiso 1 calc . .
C29B C 0.9504(6) 0.3111(16) 0.7483(5) 0.085(8) Uani 1 d . .
H29D H 0.9657 0.336 0.7361 0.127 Uiso 1 calc . .
H29E H 0.9492 0.2539 0.7456 0.127 Uiso 1 calc . .
H29F H 0.966 0.3223 0.765 0.127 Uiso 1 calc . .
C30B C 0.9067(9) 0.4347(12) 0.7507(5) 0.086(8) Uani 1 d . .
H30D H 0.9214 0.4602 0.7383 0.128 Uiso 1 calc . .
H30E H 0.9233 0.444 0.7672 0.128 Uiso 1 calc . .
H30F H 0.8773 0.4568 0.7498 0.128 Uiso 1 calc . .
C31B C 0.9105(8) 0.0586(16) 0.7097(5) 0.068(6) Uani 1 d . .
C32B C 0.9114(8) -0.0046(15) 0.7311(5) 0.093(8) Uani 1 d . .
C33B C 0.9544(9) -0.049(2) 0.7369(7) 0.176(17) Uani 1 d . .
H33D H 0.9605 -0.0754 0.722 0.264 Uiso 1 calc . .
H33E H 0.9526 -0.0885 0.7497 0.264 Uiso 1 calc . .
H33F H 0.9779 -0.0117 0.7428 0.264 Uiso 1 calc . .
C34B C 0.8751(12) -0.066(2) 0.7234(8) 0.22(2) Uani 1 d . .
H34D H 0.8468 -0.0397 0.7197 0.33 Uiso 1 calc . .
H34E H 0.8746 -0.104 0.737 0.33 Uiso 1 calc . .
H34F H 0.8809 -0.0949 0.7088 0.33 Uiso 1 calc . .
C35B C 0.9023(14) 0.0388(19) 0.7545(6) 0.178(16) Uani 1 d . .
H35D H 0.8749 0.0684 0.7506 0.267 Uiso 1 calc . .
H35E H 0.9262 0.0754 0.7602 0.267 Uiso 1 calc . .
H35F H 0.8999 0.0002 0.7675 0.267 Uiso 1 calc . .
C36B C 0.8677(7) 0.0764(15) 0.6433(5) 0.058(5) Uani 1 d . .
C37B C 0.8429(6) 0.0140(12) 0.6249(4) 0.067(6) Uani 1 d . .
C38B C 0.8713(8) -0.0270(17) 0.6085(5) 0.096(9) Uani 1 d . .
H38D H 0.8535 -0.0645 0.5975 0.144 Uiso 1 calc . .
H38E H 0.895 -0.0554 0.6188 0.144 Uiso 1 calc . .
H38F H 0.8835 0.0125 0.5986 0.144 Uiso 1 calc . .
C39B C 0.8275(9) -0.0485(15) 0.6422(5) 0.096(9) Uani 1 d . .
H39D H 0.8111 -0.09 0.6323 0.144 Uiso 1 calc . .
H39E H 0.8087 -0.0232 0.6526 0.144 Uiso 1 calc . .
H39F H 0.8529 -0.0717 0.6527 0.144 Uiso 1 calc . .
C40B C 0.8025(7) 0.0512(16) 0.6086(5) 0.087(8) Uani 1 d . .
H40D H 0.7876 0.011 0.5975 0.13 Uiso 1 calc . .
H40E H 0.8119 0.0946 0.599 0.13 Uiso 1 calc . .
H40F H 0.7825 0.0714 0.6192 0.13 Uiso 1 calc . .
C41B C 1.0251(8) 0.0219(15) 0.6505(5) 0.061(5) Uani 1 d . .
C42B C 1.0437(6) -0.0638(13) 0.6466(4) 0.073(6) Uani 1 d . .
C43B C 1.0098(9) -0.1084(19) 0.6282(5) 0.116(11) Uani 1 d . .
H43D H 1.0206 -0.1616 0.6257 0.175 Uiso 1 calc . .
H43E H 1.0048 -0.08 0.6125 0.175 Uiso 1 calc . .
H43F H 0.9824 -0.112 0.6348 0.175 Uiso 1 calc . .
C44B C 1.0493(10) -0.1108(14) 0.6712(4) 0.105(10) Uani 1 d . .
H44D H 1.0609 -0.1634 0.6687 0.158 Uiso 1 calc . .
H44E H 1.0209 -0.116 0.6766 0.158 Uiso 1 calc . .
H44F H 1.0695 -0.0827 0.6838 0.158 Uiso 1 calc . .
C45B C 1.0877(8) -0.0651(16) 0.6366(7) 0.134(12) Uani 1 d . .
H45D H 1.097 -0.1198 0.6351 0.201 Uiso 1 calc . .
H45E H 1.1099 -0.0367 0.6481 0.201 Uiso 1 calc . .
H45F H 1.0839 -0.0394 0.6205 0.201 Uiso 1 calc . .
C46B C 1.0469(7) 0.1973(15) 0.6894(5) 0.059(5) Uani 1 d . .
C47B C 1.0818(7) 0.2121(12) 0.7119(4) 0.076(6) Uani 1 d . .
C48B C 1.0619(9) 0.209(2) 0.7354(5) 0.126(11) Uani 1 d . .
H48D H 1.0402 0.251 0.7351 0.188 Uiso 1 calc . .
H48E H 1.0849 0.2162 0.7497 0.188 Uiso 1 calc . .
H48F H 1.0479 0.1576 0.7366 0.188 Uiso 1 calc . .
C49B C 1.1150(9) 0.1448(15) 0.7123(5) 0.110(11) Uani 1 d . .
H49D H 1.1274 0.1459 0.6971 0.165 Uiso 1 calc . .
H49E H 1.1004 0.094 0.7136 0.165 Uiso 1 calc . .
H49F H 1.1383 0.1515 0.7265 0.165 Uiso 1 calc . .
C50B C 1.1031(9) 0.2931(14) 0.7092(6) 0.121(11) Uani 1 d . .
H50D H 1.0812 0.3348 0.7089 0.182 Uiso 1 calc . .
H50E H 1.115 0.2944 0.6938 0.182 Uiso 1 calc . .
H50F H 1.1267 0.3017 0.7231 0.182 Uiso 1 calc . .
C51B C 1.1139(10) 0.246(2) 0.6189(8) 0.114(8) Uani 1 d . .
C52B C 1.1661(8) 0.2297(17) 0.6219(6) 0.134(10) Uani 1 d . .
C53B C 1.1921(11) 0.291(2) 0.6383(6) 0.168(14) Uani 1 d . .
H53D H 1.1837 0.2899 0.6547 0.252 Uiso 1 calc . .
H53E H 1.1861 0.3438 0.6311 0.252 Uiso 1 calc . .
H53F H 1.2233 0.2797 0.6397 0.252 Uiso 1 calc . .
C54B C 1.1786(9) 0.2326(19) 0.5960(5) 0.131(11) Uani 1 d . .
H54D H 1.1613 0.1938 0.5854 0.196 Uiso 1 calc . .
H54E H 1.2096 0.2203 0.5971 0.196 Uiso 1 calc . .
H54F H 1.1729 0.2856 0.5891 0.196 Uiso 1 calc . .
C55B C 1.1746(10) 0.1465(19) 0.6329(8) 0.22(2) Uani 1 d . .
H55D H 1.1667 0.1451 0.6494 0.331 Uiso 1 calc . .
H55E H 1.2056 0.1336 0.634 0.331 Uiso 1 calc . .
H55F H 1.1571 0.108 0.6223 0.331 Uiso 1 calc . .
C56B C 1.0116(9) 0.1961(19) 0.5787(6) 0.076(6) Uani 1 d . .
C57B C 0.9996(9) 0.1520(16) 0.5540(5) 0.100(8) Uani 1 d . .
C58B C 0.9592(12) 0.192(2) 0.5400(8) 0.21(2) Uani 1 d . .
H58D H 0.9661 0.2477 0.5369 0.32 Uiso 1 calc . .
H58E H 0.9356 0.1903 0.5497 0.32 Uiso 1 calc . .
H58F H 0.9501 0.1653 0.5242 0.32 Uiso 1 calc . .
C59B C 0.9886(13) 0.0658(17) 0.5591(7) 0.152(14) Uani 1 d . .
H59D H 1.014 0.0404 0.5689 0.228 Uiso 1 calc . .
H59E H 0.9807 0.0376 0.5435 0.228 Uiso 1 calc . .
H59F H 0.964 0.0643 0.5682 0.228 Uiso 1 calc . .
C60B C 1.0366(13) 0.158(2) 0.5386(8) 0.197(18) Uani 1 d . .
H60D H 1.0431 0.2132 0.5359 0.295 Uiso 1 calc . .
H60E H 1.0275 0.1316 0.5227 0.295 Uiso 1 calc . .
H60F H 1.0627 0.1314 0.5474 0.295 Uiso 1 calc . .
C61B C 1.0520(10) 0.446(2) 0.5538(6) 0.088(7) Uani 1 d . .
C62B C 1.0805(10) 0.465(2) 0.5332(6) 0.142(11) Uani 1 d . .
C63B C 1.1226(11) 0.420(3) 0.5398(7) 0.24(2) Uani 1 d . .
H63D H 1.142 0.4326 0.528 0.358 Uiso 1 calc . .
H63E H 1.1164 0.3631 0.5392 0.358 Uiso 1 calc . .
H63F H 1.1368 0.4344 0.5564 0.358 Uiso 1 calc . .
C64B C 1.0573(12) 0.437(3) 0.5077(6) 0.208(18) Uani 1 d . .
H64D H 1.0283 0.4609 0.5041 0.312 Uiso 1 calc . .
H64E H 1.0546 0.3794 0.5078 0.312 Uiso 1 calc . .
H64F H 1.0744 0.4528 0.495 0.312 Uiso 1 calc . .
C65B C 1.0886(17) 0.555(2) 0.5322(10) 0.27(2) Uani 1 d . .
H65D H 1.0606 0.5827 0.5294 0.412 Uiso 1 calc . .
H65E H 1.1046 0.5667 0.5187 0.412 Uiso 1 calc . .
H65F H 1.1057 0.5723 0.5479 0.412 Uiso 1 calc . .
C66B C 1.0553(10) 0.520(2) 0.6145(6) 0.087(7) Uani 1 d . .
C67B C 1.0864(7) 0.5834(14) 0.6300(5) 0.094(7) Uani 1 d . .
C68B C 1.0889(9) 0.5622(18) 0.6572(5) 0.105(9) Uani 1 d . .
H68D H 1.097 0.5065 0.6597 0.157 Uiso 1 calc . .
H68E H 1.0605 0.5713 0.6622 0.157 Uiso 1 calc . .
H68F H 1.1109 0.5954 0.6672 0.157 Uiso 1 calc . .
C69B C 1.0729(12) 0.6705(15) 0.6255(7) 0.148(14) Uani 1 d . .
H69D H 1.0451 0.6798 0.6313 0.222 Uiso 1 calc . .
H69E H 1.0697 0.6822 0.6079 0.222 Uiso 1 calc . .
H69F H 1.0954 0.7047 0.6346 0.222 Uiso 1 calc . .
C70B C 1.1304(8) 0.569(2) 0.6212(6) 0.133(12) Uani 1 d . .
H70D H 1.1393 0.5138 0.6243 0.199 Uiso 1 calc . .
H70E H 1.1526 0.604 0.6301 0.199 Uiso 1 calc . .
H70F H 1.1272 0.5797 0.6034 0.199 Uiso 1 calc . .
C71B C 0.9396(14) 0.6727(18) 0.5620(7) 0.102(8) Uani 1 d . .
C72B C 0.9451(12) 0.7513(16) 0.5495(6) 0.140(11) Uani 1 d . .
C73B C 0.9475(17) 0.809(2) 0.5706(6) 0.23(2) Uani 1 d . .
H73D H 0.9234 0.7993 0.5796 0.348 Uiso 1 calc . .
H73E H 0.9455 0.8631 0.5641 0.348 Uiso 1 calc . .
H73F H 0.9753 0.8024 0.5817 0.348 Uiso 1 calc . .
C74B C 0.9057(14) 0.773(2) 0.5298(8) 0.24(2) Uani 1 d . .
H74D H 0.9044 0.7376 0.5157 0.353 Uiso 1 calc . .
H74E H 0.9088 0.8278 0.5244 0.353 Uiso 1 calc . .
H74F H 0.8788 0.7683 0.5368 0.353 Uiso 1 calc . .
C75B C 0.9865(14) 0.750(3) 0.5377(10) 0.25(2) Uani 1 d . .
H75D H 0.9855 0.7047 0.5266 0.38 Uiso 1 calc . .
H75E H 1.0121 0.7458 0.5507 0.38 Uiso 1 calc . .
H75F H 0.9882 0.7989 0.5284 0.38 Uiso 1 calc . .
C76B C 0.8811(9) 0.4578(19) 0.5496(5) 0.076(6) Uani 1 d . .
C77B C 0.8548(8) 0.3915(19) 0.5363(5) 0.078(6) Uani 1 d . .
C78B C 0.8733(9) 0.332(2) 0.5246(5) 0.087(7) Uani 1 d . .
H78B H 0.9024 0.3385 0.5218 0.105 Uiso 1 calc . .
C79B C 0.8499(9) 0.260(2) 0.5165(5) 0.089(7) Uani 1 d . .
H79B H 0.8642 0.2181 0.5097 0.107 Uiso 1 calc . .
N80B N 0.8077(8) 0.2547(17) 0.5187(5) 0.098(7) Uani 1 d . .
C81B C 0.7895(9) 0.313(2) 0.5289(6) 0.088(8) Uani 1 d . .
H81B H 0.7594 0.3091 0.5299 0.106 Uiso 1 calc . .
C82B C 0.8094(8) 0.377(2) 0.5377(5) 0.084(7) Uani 1 d . .
H82B H 0.7937 0.4147 0.5454 0.101 Uiso 1 calc . .
C91B C 0.1427(11) 0.7718(17) 0.4146(7) 0.107(10) Uani 1 d . .
H91D H 0.1542 0.769 0.4323 0.16 Uiso 1 calc . .
H91E H 0.1232 0.8174 0.4114 0.16 Uiso 1 calc . .
H91F H 0.1669 0.7775 0.4054 0.16 Uiso 1 calc . .
C92B C 0.1180(10) 0.6981(16) 0.4067(6) 0.087(8) Uani 1 d . .
H92C H 0.0945 0.6925 0.4167 0.105 Uiso 1 calc . .
H92D H 0.138 0.6527 0.4107 0.105 Uiso 1 calc . .
C93B C 0.0981(8) 0.6922(15) 0.3802(5) 0.071(6) Uani 1 d . .
H93C H 0.1215 0.6992 0.3701 0.086 Uiso 1 calc . .
H93D H 0.0774 0.7367 0.3762 0.086 Uiso 1 calc . .
N94B N 0.0740(6) 0.6160(11) 0.3721(4) 0.066(5) Uani 1 d . .
H94C H 0.0949 0.5715 0.3753 0.079 Uiso 1 calc . .
H94D H 0.0513 0.6076 0.3826 0.079 Uiso 1 calc . .
C95B C 0.0529(9) 0.6133(14) 0.3456(5) 0.068(6) Uani 1 d . .
H95C H 0.075 0.6246 0.335 0.082 Uiso 1 calc . .
H95D H 0.0302 0.6547 0.3425 0.082 Uiso 1 calc . .
C96B C 0.0325(11) 0.5343(18) 0.3388(6) 0.101(9) Uani 1 d . .
H96C H 0.011 0.5225 0.3496 0.122 Uiso 1 calc . .
H96D H 0.0554 0.4931 0.3415 0.122 Uiso 1 calc . .
C97B C 0.0086(11) 0.531(2) 0.3103(6) 0.112(11) Uani 1 d . .
H97D H -0.0047 0.4793 0.3068 0.168 Uiso 1 calc . .
H97E H 0.0301 0.5407 0.2995 0.168 Uiso 1 calc . .
H97F H -0.014 0.5722 0.3075 0.168 Uiso 1 calc . .
Re1C Re 0.77461(5) 0.13237(11) 0.51349(3) 0.1129(6) Uani 1 d . .
Cl1C Cl 0.7393(5) 0.1543(9) 0.5506(3) 0.209(7) Uani 1 d . .
C1C C 0.7405(15) 0.040(3) 0.5058(13) 0.20(2) Uani 1 d . .
O1C O 0.7310(11) -0.0190(19) 0.5031(8) 0.214(17) Uani 1 d . .
C2C C 0.8050(5) 0.1225(11) 0.4942(2) 0.042(5) Uani 1 d . .
O2C O 0.8156(5) 0.1177(13) 0.4724(2) 0.100(6) Uani 1 d . .
C3C C 0.8244(15) 0.082(3) 0.5330(7) 0.138(15) Uani 1 d . .
O3C O 0.8535(10) 0.0488(17) 0.5449(5) 0.153(11) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cr1A O3A 1.96(2) . ?
Cr1A F8A 1.965(12) . ?
Cr1A O1A 1.984(17) . ?
Cr1A O30A 2.00(2) . ?
Cr1A F1A 2.033(13) . ?
Cr1A O32A 2.035(18) . ?
Cr2A F1A 1.920(12) . ?
Cr2A O2A 1.924(18) . ?
Cr2A F2A 1.938(12) . ?
Cr2A O4A 1.950(19) . ?
Cr2A O5A 1.963(19) . ?
Cr2A O7A 2.008(17) . ?
Cr3A F2A 1.909(13) . ?
Cr3A F3A 1.921(11) . ?
Cr3A O6A 1.943(16) . ?
Cr3A O8A 1.953(17) . ?
Cr3A O11A 1.973(15) . ?
Cr3A O9A 1.991(17) . ?
Cr4A F4A 1.906(10) . ?
Cr4A O15A 1.937(16) . ?
Cr4A O12A 1.936(16) . ?
Cr4A O10A 1.945(16) . ?
Cr4A F3A 1.946(12) . ?
Cr4A O13A 1.958(15) . ?
Cr5A F5A 1.922(12) . ?
Cr5A F4A 1.923(11) . ?
Cr5A O19A 1.933(13) . ?
Cr5A O16A 1.963(14) . ?
Cr5A O14A 1.967(14) . ?
Cr5A O17A 1.976(15) . ?
Cr6A F6A 1.900(11) . ?
Cr6A O18A 1.923(15) . ?
Cr6A O23A 1.934(16) . ?
Cr6A F5A 1.935(11) . ?
Cr6A O21A 1.958(15) . ?
Cr6A O20A 1.968(15) . ?
Cr7A F7A 1.903(12) . ?
Cr7A O25A 1.929(15) . ?
Cr7A O27A 1.941(16) . ?
Cr7A F6A 1.943(11) . ?
Cr7A O22A 1.943(14) . ?
Cr7A O24A 1.991(16) . ?
Cr8A O31A 1.918(18) . ?
Cr8A F8A 1.932(14) . ?
Cr8A O26A 1.959(17) . ?
Cr8A F7A 1.980(13) . ?
Cr8A O29A 1.984(18) . ?
Cr8A O28A 2.012(16) . ?
O1A C1A 1.20(4) . ?
O2A C1A 1.28(4) . ?
O3A C6A 1.25(3) . ?
O4A C6A 1.29(3) . ?
O5A C11A 1.30(3) . ?
O6A C11A 1.24(3) . ?
O7A C16A 1.27(3) . ?
O8A C16A 1.23(3) . ?
O9A C21A 1.24(3) . ?
O10A C21A 1.24(3) . ?
O11A C26A 1.24(3) . ?
O12A C26A 1.29(3) . ?
O13A C31A 1.27(3) . ?
O14A C31A 1.31(3) . ?
O15A C36A 1.27(3) . ?
O16A C36A 1.28(3) . ?
O17A C41A 1.22(3) . ?
O18A C41A 1.24(3) . ?
O19A C46A 1.30(2) . ?
O20A C46A 1.23(2) . ?
O21A C51A 1.28(3) . ?
O22A C51A 1.20(3) . ?
O23A C56A 1.23(3) . ?
O24A C56A 1.28(3) . ?
O25A C61A 1.27(3) . ?
O26A C61A 1.23(3) . ?
O27A C66A 1.29(3) . ?
O28A C66A 1.24(3) . ?
O29A C71A 1.27(3) . ?
O30A C71A 1.23(3) . ?
O31A C76A 1.30(3) . ?
O32A C76A 1.29(3) . ?
C1A C2A 1.61(4) . ?
C2A C3A 1.482(15) . ?
C2A C5A 1.505(15) . ?
C2A C4A 1.510(15) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C6A C7A 1.58(4) . ?
C7A C8A 1.491(15) . ?
C7A C9A 1.509(15) . ?
C7A C10A 1.513(15) . ?
C8A H8A1 0.96 . ?
C8A H8A2 0.96 . ?
C8A H8A3 0.96 . ?
C9A H9A1 0.96 . ?
C9A H9A2 0.96 . ?
C9A H9A3 0.96 . ?
C10A H10A 0.96 . ?
C10A H10B 0.96 . ?
C10A H10C 0.96 . ?
C11A C12A 1.57(3) . ?
C12A C13A 1.493(15) . ?
C12A C14A 1.505(15) . ?
C12A C15A 1.506(15) . ?
C13A H13A 0.96 . ?
C13A H13B 0.96 . ?
C13A H13C 0.96 . ?
C14A H14A 0.96 . ?
C14A H14B 0.96 . ?
C14A H14C 0.96 . ?
C15A H15A 0.96 . ?
C15A H15B 0.96 . ?
C15A H15C 0.96 . ?
C16A C17A 1.54(4) . ?
C17A C18A 1.498(15) . ?
C17A C19A 1.502(16) . ?
C17A C20A 1.506(16) . ?
C18A H18A 0.96 . ?
C18A H18B 0.96 . ?
C18A H18C 0.96 . ?
C19A H19A 0.96 . ?
C19A H19B 0.96 . ?
C19A H19C 0.96 . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C21A C22A 1.56(3) . ?
C22A C23A 1.484(15) . ?
C22A C25A 1.511(15) . ?
C22A C24A 1.515(15) . ?
C23A H23A 0.96 . ?
C23A H23B 0.96 . ?
C23A H23C 0.96 . ?
C24A H24A 0.96 . ?
C24A H24B 0.96 . ?
C24A H24C 0.96 . ?
C25A H25A 0.96 . ?
C25A H25B 0.96 . ?
C25A H25C 0.96 . ?
C26A C27A 1.52(3) . ?
C27A C28A 1.494(14) . ?
C27A C30A 1.513(15) . ?
C27A C29A 1.523(14) . ?
C28A H28A 0.96 . ?
C28A H28B 0.96 . ?
C28A H28C 0.96 . ?
C29A H29A 0.96 . ?
C29A H29B 0.96 . ?
C29A H29C 0.96 . ?
C30A H30A 0.96 . ?
C30A H30B 0.96 . ?
C30A H30C 0.96 . ?
C31A C32A 1.44(3) . ?
C32A C33A 1.499(15) . ?
C32A C35A 1.506(15) . ?
C32A C34A 1.526(15) . ?
C33A H33A 0.96 . ?
C33A H33B 0.96 . ?
C33A H33C 0.96 . ?
C34A H34A 0.96 . ?
C34A H34B 0.96 . ?
C34A H34C 0.96 . ?
C35A H35A 0.96 . ?
C35A H35B 0.96 . ?
C35A H35C 0.96 . ?
C36A C37A 1.55(3) . ?
C37A C38A 1.492(15) . ?
C37A C39A 1.507(15) . ?
C37A C40A 1.508(15) . ?
C38A H38A 0.96 . ?
C38A H38B 0.96 . ?
C38A H38C 0.96 . ?
C39A H39A 0.96 . ?
C39A H39B 0.96 . ?
C39A H39C 0.96 . ?
C40A H40A 0.96 . ?
C40A H40B 0.96 . ?
C40A H40C 0.96 . ?
C41A C42A 1.60(3) . ?
C42A C43A 1.487(15) . ?
C42A C45A 1.515(15) . ?
C42A C44A 1.517(15) . ?
C43A H43A 0.96 . ?
C43A H43B 0.96 . ?
C43A H43C 0.96 . ?
C44A H44A 0.96 . ?
C44A H44B 0.96 . ?
C44A H44C 0.96 . ?
C45A H45A 0.96 . ?
C45A H45B 0.96 . ?
C45A H45C 0.96 . ?
C46A C47A 1.52(3) . ?
C47A C48A 1.489(15) . ?
C47A C49A 1.509(15) . ?
C47A C50A 1.514(15) . ?
C48A H48A 0.96 . ?
C48A H48B 0.96 . ?
C48A H48C 0.96 . ?
C49A H49A 0.96 . ?
C49A H49B 0.96 . ?
C49A H49C 0.96 . ?
C50A H50A 0.96 . ?
C50A H50B 0.96 . ?
C50A H50C 0.96 . ?
C51A C52A 1.56(3) . ?
C52A C53A 1.500(16) . ?
C52A C55A 1.504(15) . ?
C52A C54A 1.512(15) . ?
C53A H53A 0.96 . ?
C53A H53B 0.96 . ?
C53A H53C 0.96 . ?
C54A H54A 0.96 . ?
C54A H54B 0.96 . ?
C54A H54C 0.96 . ?
C55A H55A 0.96 . ?
C55A H55B 0.96 . ?
C55A H55C 0.96 . ?
C56A C57A 1.49(3) . ?
C57A C58A 1.500(15) . ?
C57A C60A 1.506(15) . ?
C57A C59A 1.512(15) . ?
C58A H58A 0.96 . ?
C58A H58B 0.96 . ?
C58A H58C 0.96 . ?
C59A H59A 0.96 . ?
C59A H59B 0.96 . ?
C59A H59C 0.96 . ?
C60A H60A 0.96 . ?
C60A H60B 0.96 . ?
C60A H60C 0.96 . ?
C61A C62A 1.60(3) . ?
C62A C63A 1.485(15) . ?
C62A C65A 1.507(15) . ?
C62A C64A 1.513(15) . ?
C63A H63A 0.96 . ?
C63A H63B 0.96 . ?
C63A H63C 0.96 . ?
C64A H64A 0.96 . ?
C64A H64B 0.96 . ?
C64A H64C 0.96 . ?
C65A H65A 0.96 . ?
C65A H65B 0.96 . ?
C65A H65C 0.96 . ?
C66A C67A 1.52(3) . ?
C67A C68A 1.503(15) . ?
C67A C69A 1.507(15) . ?
C67A C70A 1.516(15) . ?
C68A H68A 0.96 . ?
C68A H68B 0.96 . ?
C68A H68C 0.96 . ?
C69A H69A 0.96 . ?
C69A H69B 0.96 . ?
C69A H69C 0.96 . ?
C70A H70A 0.96 . ?
C70A H70B 0.96 . ?
C70A H70C 0.96 . ?
C71A C72A 1.61(4) . ?
C72A C73A 1.485(15) . ?
C72A C75A 1.503(15) . ?
C72A C74A 1.512(15) . ?
C73A H73A 0.96 . ?
C73A H73B 0.96 . ?
C73A H73C 0.96 . ?
C74A H74A 0.96 . ?
C74A H74B 0.96 . ?
C74A H74C 0.96 . ?
C75A H75A 0.96 . ?
C75A H75B 0.96 . ?
C75A H75C 0.96 . ?
C76A C77A 1.48(4) . ?
C77A C78A 1.40(4) . ?
C77A C82A 1.40(4) . ?
C78A C79A 1.39(4) . ?
C78A H78A 0.93 . ?
C79A N80A 1.25(4) . ?
C79A H79A 0.93 . ?
N80A C81A 1.35(4) . ?
N80A Re1C 2.13(3) . ?
C81A C82A 1.38(4) . ?
C81A H81A 0.93 . ?
C82A H82A 0.93 . ?
C91A C92A 1.44(3) . ?
C91A H91A 0.96 . ?
C91A H91B 0.96 . ?
C91A H91C 0.96 . ?
C92A C93A 1.49(3) . ?
C92A H92A 0.97 . ?
C92A H92B 0.97 . ?
C93A N94A 1.45(3) . ?
C93A H93A 0.97 . ?
C93A H93B 0.97 . ?
N94A C95A 1.49(3) . ?
N94A H94A 0.97 . ?
N94A H94B 0.97 . ?
C95A C96A 1.51(3) . ?
C95A H95A 0.97 . ?
C95A H95B 0.97 . ?
C96A C97A 1.56(4) . ?
C96A H96A 0.97 . ?
C96A H96B 0.97 . ?
C97A H97A 0.96 . ?
C97A H97B 0.96 . ?
C97A H97C 0.96 . ?
Cr1B O3B 1.95(2) . ?
Cr1B O30B 1.96(2) . ?
Cr1B O1B 1.99(2) . ?
Cr1B F8B 1.989(14) . ?
Cr1B F1B 1.999(12) . ?
Cr1B O32B 2.05(2) . ?
Cr2B F1B 1.898(13) . ?
Cr2B O2B 1.920(18) . ?
Cr2B F2B 1.934(13) . ?
Cr2B O5B 1.941(18) . ?
Cr2B O7B 1.956(19) . ?
Cr2B O4B 1.962(17) . ?
Cr3B F3B 1.917(11) . ?
Cr3B F2B 1.929(12) . ?
Cr3B O9B 1.956(17) . ?
Cr3B O8B 1.966(17) . ?
Cr3B O11B 1.974(16) . ?
Cr3B O6B 1.987(16) . ?
Cr4B F3B 1.912(11) . ?
Cr4B F4B 1.935(11) . ?
Cr4B O13B 1.936(15) . ?
Cr4B O15B 1.943(15) . ?
Cr4B O10B 1.971(13) . ?
Cr4B O12B 1.988(16) . ?
Cr5B F4B 1.902(11) . ?
Cr5B O17B 1.906(15) . ?
Cr5B F5B 1.927(12) . ?
Cr5B O19B 1.957(17) . ?
Cr5B O14B 1.966(17) . ?
Cr5B O16B 1.968(15) . ?
Cr6B F5B 1.904(11) . ?
Cr6B O23B 1.930(19) . ?
Cr6B F6B 1.936(13) . ?
Cr6B O18B 1.940(18) . ?
Cr6B O21B 1.945(17) . ?
Cr6B O20B 1.981(19) . ?
Cr7B F7B 1.917(12) . ?
Cr7B O25B 1.930(19) . ?
Cr7B F6B 1.940(12) . ?
Cr7B O24B 1.95(2) . ?
Cr7B O22B 1.960(17) . ?
Cr7B O27B 1.98(2) . ?
Cr8B O29B 1.952(18) . ?
Cr8B F8B 1.962(14) . ?
Cr8B F7B 1.979(13) . ?
Cr8B O28B 1.98(2) . ?
Cr8B O26B 1.989(18) . ?
Cr8B O31B 2.017(17) . ?
O1B C1B 1.22(3) . ?
O2B C1B 1.30(4) . ?
O3B C6B 1.28(4) . ?
O4B C6B 1.29(3) . ?
O5B C11B 1.19(3) . ?
O6B C11B 1.30(3) . ?
O7B C16B 1.21(3) . ?
O8B C16B 1.31(3) . ?
O9B C21B 1.29(3) . ?
O10B C21B 1.22(3) . ?
O11B C26B 1.25(3) . ?
O12B C26B 1.23(3) . ?
O13B C31B 1.20(3) . ?
O14B C31B 1.30(3) . ?
O15B C36B 1.21(3) . ?
O16B C36B 1.29(3) . ?
O17B C41B 1.23(3) . ?
O18B C41B 1.25(3) . ?
O19B C46B 1.26(3) . ?
O20B C46B 1.24(3) . ?
O21B C51B 1.16(4) . ?
O22B C51B 1.25(4) . ?
O23B C56B 1.27(3) . ?
O24B C56B 1.28(3) . ?
O25B C61B 1.23(3) . ?
O26B C61B 1.29(3) . ?
O27B C66B 1.18(3) . ?
O28B C66B 1.28(3) . ?
O29B C71B 1.22(4) . ?
O30B C71B 1.28(4) . ?
O31B C76B 1.26(3) . ?
O32B C76B 1.28(3) . ?
C1B C2B 1.42(4) . ?
C2B C3B 1.502(16) . ?
C2B C4B 1.509(16) . ?
C2B C5B 1.510(16) . ?
C3B H3B1 0.96 . ?
C3B H3B2 0.96 . ?
C3B H3B3 0.96 . ?
C4B H4B1 0.96 . ?
C4B H4B2 0.96 . ?
C4B H4B3 0.96 . ?
C5B H5B1 0.96 . ?
C5B H5B2 0.96 . ?
C5B H5B3 0.96 . ?
C6B C7B 1.56(4) . ?
C7B C8B 1.484(16) . ?
C7B C10B 1.508(16) . ?
C7B C9B 1.510(15) . ?
C8B H8B1 0.96 . ?
C8B H8B2 0.96 . ?
C8B H8B3 0.96 . ?
C9B H9B1 0.96 . ?
C9B H9B2 0.96 . ?
C9B H9B3 0.96 . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
C11B C12B 1.53(3) . ?
C12B C13B 1.493(15) . ?
C12B C15B 1.511(15) . ?
C12B C14B 1.523(15) . ?
C13B H13D 0.96 . ?
C13B H13E 0.96 . ?
C13B H13F 0.96 . ?
C14B H14D 0.96 . ?
C14B H14E 0.96 . ?
C14B H14F 0.96 . ?
C15B H15D 0.96 . ?
C15B H15E 0.96 . ?
C15B H15F 0.96 . ?
C16B C17B 1.49(3) . ?
C17B C18B 1.493(15) . ?
C17B C20B 1.517(15) . ?
C17B C19B 1.523(15) . ?
C18B H18D 0.96 . ?
C18B H18E 0.96 . ?
C18B H18F 0.96 . ?
C19B H19D 0.96 . ?
C19B H19E 0.96 . ?
C19B H19F 0.96 . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C21B C22B 1.54(3) . ?
C22B C23B 1.499(15) . ?
C22B C24B 1.506(15) . ?
C22B C25B 1.508(15) . ?
C23B H23D 0.96 . ?
C23B H23E 0.96 . ?
C23B H23F 0.96 . ?
C24B H24D 0.96 . ?
C24B H24E 0.96 . ?
C24B H24F 0.96 . ?
C25B H25D 0.96 . ?
C25B H25E 0.96 . ?
C25B H25F 0.96 . ?
C26B C27B 1.54(3) . ?
C27B C28B 1.498(15) . ?
C27B C30B 1.520(15) . ?
C27B C29B 1.522(15) . ?
C28B H28D 0.96 . ?
C28B H28E 0.96 . ?
C28B H28F 0.96 . ?
C29B H29D 0.96 . ?
C29B H29E 0.96 . ?
C29B H29F 0.96 . ?
C30B H30D 0.96 . ?
C30B H30E 0.96 . ?
C30B H30F 0.96 . ?
C31B C32B 1.56(3) . ?
C32B C33B 1.493(15) . ?
C32B C35B 1.514(15) . ?
C32B C34B 1.515(15) . ?
C33B H33D 0.96 . ?
C33B H33E 0.96 . ?
C33B H33F 0.96 . ?
C34B H34D 0.96 . ?
C34B H34E 0.96 . ?
C34B H34F 0.96 . ?
C35B H35D 0.96 . ?
C35B H35E 0.96 . ?
C35B H35F 0.96 . ?
C36B C37B 1.54(3) . ?
C37B C38B 1.500(15) . ?
C37B C40B 1.518(15) . ?
C37B C39B 1.520(15) . ?
C38B H38D 0.96 . ?
C38B H38E 0.96 . ?
C38B H38F 0.96 . ?
C39B H39D 0.96 . ?
C39B H39E 0.96 . ?
C39B H39F 0.96 . ?
C40B H40D 0.96 . ?
C40B H40E 0.96 . ?
C40B H40F 0.96 . ?
C41B C42B 1.56(3) . ?
C42B C43B 1.503(15) . ?
C42B C44B 1.522(15) . ?
C42B C45B 1.525(15) . ?
C43B H43D 0.96 . ?
C43B H43E 0.96 . ?
C43B H43F 0.96 . ?
C44B H44D 0.96 . ?
C44B H44E 0.96 . ?
C44B H44F 0.96 . ?
C45B H45D 0.96 . ?
C45B H45E 0.96 . ?
C45B H45F 0.96 . ?
C46B C47B 1.50(3) . ?
C47B C48B 1.493(15) . ?
C47B C49B 1.505(15) . ?
C47B C50B 1.512(15) . ?
C48B H48D 0.96 . ?
C48B H48E 0.96 . ?
C48B H48F 0.96 . ?
C49B H49D 0.96 . ?
C49B H49E 0.96 . ?
C49B H49F 0.96 . ?
C50B H50D 0.96 . ?
C50B H50E 0.96 . ?
C50B H50F 0.96 . ?
C51B C52B 1.60(4) . ?
C52B C53B 1.490(16) . ?
C52B C54B 1.504(15) . ?
C52B C55B 1.508(15) . ?
C53B H53D 0.96 . ?
C53B H53E 0.96 . ?
C53B H53F 0.96 . ?
C54B H54D 0.96 . ?
C54B H54E 0.96 . ?
C54B H54F 0.96 . ?
C55B H55D 0.96 . ?
C55B H55E 0.96 . ?
C55B H55F 0.96 . ?
C56B C57B 1.51(4) . ?
C57B C58B 1.493(16) . ?
C57B C59B 1.505(16) . ?
C57B C60B 1.511(16) . ?
C58B H58D 0.96 . ?
C58B H58E 0.96 . ?
C58B H58F 0.96 . ?
C59B H59D 0.96 . ?
C59B H59E 0.96 . ?
C59B H59F 0.96 . ?
C60B H60D 0.96 . ?
C60B H60E 0.96 . ?
C60B H60F 0.96 . ?
C61B C62B 1.55(4) . ?
C62B C63B 1.480(16) . ?
C62B C65B 1.508(16) . ?
C62B C64B 1.513(16) . ?
C63B H63D 0.96 . ?
C63B H63E 0.96 . ?
C63B H63F 0.96 . ?
C64B H64D 0.96 . ?
C64B H64E 0.96 . ?
C64B H64F 0.96 . ?
C65B H65D 0.96 . ?
C65B H65E 0.96 . ?
C65B H65F 0.96 . ?
C66B C67B 1.56(4) . ?
C67B C68B 1.497(15) . ?
C67B C69B 1.511(15) . ?
C67B C70B 1.515(15) . ?
C68B H68D 0.96 . ?
C68B H68E 0.96 . ?
C68B H68F 0.96 . ?
C69B H69D 0.96 . ?
C69B H69E 0.96 . ?
C69B H69F 0.96 . ?
C70B H70D 0.96 . ?
C70B H70E 0.96 . ?
C70B H70F 0.96 . ?
C71B C72B 1.49(4) . ?
C72B C73B 1.479(16) . ?
C72B C75B 1.503(16) . ?
C72B C74B 1.511(16) . ?
C73B H73D 0.96 . ?
C73B H73E 0.96 . ?
C73B H73F 0.96 . ?
C74B H74D 0.96 . ?
C74B H74E 0.96 . ?
C74B H74F 0.96 . ?
C75B H75D 0.96 . ?
C75B H75E 0.96 . ?
C75B H75F 0.96 . ?
C76B C77B 1.48(4) . ?
C77B C78B 1.34(4) . ?
C77B C82B 1.42(4) . ?
C78B C79B 1.42(4) . ?
C78B H78B 0.93 . ?
C79B N80B 1.32(3) . ?
C79B H79B 0.93 . ?
N80B C81B 1.29(4) . ?
N80B Re1C 2.26(3) . ?
C81B C82B 1.26(4) . ?
C81B H81B 0.93 . ?
C82B H82B 0.93 . ?
C91B C92B 1.46(4) . ?
C91B H91D 0.96 . ?
C91B H91E 0.96 . ?
C91B H91F 0.96 . ?
C92B C93B 1.46(4) . ?
C92B H92C 0.97 . ?
C92B H92D 0.97 . ?
C93B N94B 1.49(3) . ?
C93B H93C 0.97 . ?
C93B H93D 0.97 . ?
N94B C95B 1.47(3) . ?
N94B H94C 0.97 . ?
N94B H94D 0.97 . ?
C95B C96B 1.47(3) . ?
C95B H95C 0.97 . ?
C95B H95D 0.97 . ?
C96B C97B 1.58(4) . ?
C96B H96C 0.97 . ?
C96B H96D 0.97 . ?
C97B H97D 0.96 . ?
C97B H97E 0.96 . ?
C97B H97F 0.96 . ?
Re1C C2C 1.514(8) . ?
Re1C C1C 1.87(4) . ?
Re1C C3C 1.89(4) . ?
Re1C Cl1C 2.449(19) . ?
C1C O1C 1.02(4) . ?
C2C O2C 1.270(9) . ?
C3C O3C 1.15(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Cr1A F8A 90.6(6) . . ?
O3A Cr1A O1A 93.5(7) . . ?
F8A Cr1A O1A 175.3(7) . . ?
O3A Cr1A O30A 93.6(8) . . ?
F8A Cr1A O30A 91.6(7) . . ?
O1A Cr1A O30A 90.4(8) . . ?
O3A Cr1A F1A 90.3(7) . . ?
F8A Cr1A F1A 84.8(5) . . ?
O1A Cr1A F1A 92.9(7) . . ?
O30A Cr1A F1A 174.7(7) . . ?
O3A Cr1A O32A 173.1(8) . . ?
F8A Cr1A O32A 90.5(6) . . ?
O1A Cr1A O32A 85.1(7) . . ?
O30A Cr1A O32A 93.2(8) . . ?
F1A Cr1A O32A 83.0(6) . . ?
F1A Cr2A O2A 91.3(7) . . ?
F1A Cr2A F2A 88.6(5) . . ?
O2A Cr2A F2A 176.6(7) . . ?
F1A Cr2A O4A 92.7(6) . . ?
O2A Cr2A O4A 93.9(8) . . ?
F2A Cr2A O4A 89.5(6) . . ?
F1A Cr2A O5A 178.0(8) . . ?
O2A Cr2A O5A 88.6(8) . . ?
F2A Cr2A O5A 91.6(7) . . ?
O4A Cr2A O5A 85.3(8) . . ?
F1A Cr2A O7A 89.8(6) . . ?
O2A Cr2A O7A 88.5(8) . . ?
F2A Cr2A O7A 88.1(6) . . ?
O4A Cr2A O7A 176.5(8) . . ?
O5A Cr2A O7A 92.2(8) . . ?
F2A Cr3A F3A 87.8(5) . . ?
F2A Cr3A O6A 91.1(6) . . ?
F3A Cr3A O6A 178.6(6) . . ?
F2A Cr3A O8A 92.9(7) . . ?
F3A Cr3A O8A 89.6(6) . . ?
O6A Cr3A O8A 91.3(7) . . ?
F2A Cr3A O11A 90.3(6) . . ?
F3A Cr3A O11A 90.9(6) . . ?
O6A Cr3A O11A 88.3(7) . . ?
O8A Cr3A O11A 176.8(7) . . ?
F2A Cr3A O9A 179.0(6) . . ?
F3A Cr3A O9A 92.3(6) . . ?
O6A Cr3A O9A 88.7(7) . . ?
O8A Cr3A O9A 86.1(7) . . ?
O11A Cr3A O9A 90.7(6) . . ?
F4A Cr4A O15A 90.3(6) . . ?
F4A Cr4A O12A 89.0(6) . . ?
O15A Cr4A O12A 178.3(7) . . ?
F4A Cr4A O10A 179.2(7) . . ?
O15A Cr4A O10A 89.6(7) . . ?
O12A Cr4A O10A 91.1(7) . . ?
F4A Cr4A F3A 89.5(5) . . ?
O15A Cr4A F3A 89.8(6) . . ?
O12A Cr4A F3A 91.7(6) . . ?
O10A Cr4A F3A 89.7(6) . . ?
F4A Cr4A O13A 92.3(5) . . ?
O15A Cr4A O13A 91.4(7) . . ?
O12A Cr4A O13A 87.2(7) . . ?
O10A Cr4A O13A 88.6(7) . . ?
F3A Cr4A O13A 177.9(6) . . ?
F5A Cr5A F4A 88.6(5) . . ?
F5A Cr5A O19A 91.8(5) . . ?
F4A Cr5A O19A 90.9(5) . . ?
F5A Cr5A O16A 88.8(6) . . ?
F4A Cr5A O16A 91.6(6) . . ?
O19A Cr5A O16A 177.5(7) . . ?
F5A Cr5A O14A 179.6(6) . . ?
F4A Cr5A O14A 91.1(5) . . ?
O19A Cr5A O14A 88.4(6) . . ?
O16A Cr5A O14A 91.0(6) . . ?
F5A Cr5A O17A 92.0(6) . . ?
F4A Cr5A O17A 178.2(6) . . ?
O19A Cr5A O17A 90.9(6) . . ?
O16A Cr5A O17A 86.7(7) . . ?
O14A Cr5A O17A 88.3(6) . . ?
F6A Cr6A O18A 178.4(7) . . ?
F6A Cr6A O23A 89.9(6) . . ?
O18A Cr6A O23A 88.5(7) . . ?
F6A Cr6A F5A 88.9(5) . . ?
O18A Cr6A F5A 91.3(6) . . ?
O23A Cr6A F5A 88.3(6) . . ?
F6A Cr6A O21A 93.5(6) . . ?
O18A Cr6A O21A 86.3(6) . . ?
O23A Cr6A O21A 92.7(7) . . ?
F5A Cr6A O21A 177.4(6) . . ?
F6A Cr6A O20A 90.4(6) . . ?
O18A Cr6A O20A 91.2(7) . . ?
O23A Cr6A O20A 179.7(7) . . ?
F5A Cr6A O20A 91.7(6) . . ?
O21A Cr6A O20A 87.4(6) . . ?
F7A Cr7A O25A 94.2(6) . . ?
F7A Cr7A O27A 91.4(6) . . ?
O25A Cr7A O27A 93.6(7) . . ?
F7A Cr7A F6A 87.9(5) . . ?
O25A Cr7A F6A 175.9(6) . . ?
O27A Cr7A F6A 89.9(6) . . ?
F7A Cr7A O22A 178.4(6) . . ?
O25A Cr7A O22A 87.4(7) . . ?
O27A Cr7A O22A 88.7(7) . . ?
F6A Cr7A O22A 90.6(6) . . ?
F7A Cr7A O24A 88.9(6) . . ?
O25A Cr7A O24A 86.9(7) . . ?
O27A Cr7A O24A 179.4(7) . . ?
F6A Cr7A O24A 89.6(6) . . ?
O22A Cr7A O24A 90.9(7) . . ?
O31A Cr8A F8A 92.2(7) . . ?
O31A Cr8A O26A 89.4(7) . . ?
F8A Cr8A O26A 175.1(7) . . ?
O31A Cr8A F7A 88.1(6) . . ?
F8A Cr8A F7A 85.8(5) . . ?
O26A Cr8A F7A 89.6(6) . . ?
O31A Cr8A O29A 91.1(8) . . ?
F8A Cr8A O29A 96.3(7) . . ?
O26A Cr8A O29A 88.4(8) . . ?
F7A Cr8A O29A 177.8(7) . . ?
O31A Cr8A O28A 178.6(7) . . ?
F8A Cr8A O28A 86.3(6) . . ?
O26A Cr8A O28A 92.0(7) . . ?
F7A Cr8A O28A 91.7(6) . . ?
O29A Cr8A O28A 89.2(8) . . ?
Cr2A F1A Cr1A 120.0(7) . . ?
Cr3A F2A Cr2A 123.9(6) . . ?
Cr3A F3A Cr4A 123.1(6) . . ?
Cr4A F4A Cr5A 124.6(6) . . ?
Cr5A F5A Cr6A 122.9(6) . . ?
Cr6A F6A Cr7A 123.4(6) . . ?
Cr7A F7A Cr8A 120.7(6) . . ?
Cr8A F8A Cr1A 120.7(7) . . ?
C1A O1A Cr1A 132(2) . . ?
C1A O2A Cr2A 129.8(19) . . ?
C6A O3A Cr1A 130(2) . . ?
C6A O4A Cr2A 133.4(19) . . ?
C11A O5A Cr2A 135.2(16) . . ?
C11A O6A Cr3A 131.0(18) . . ?
C16A O7A Cr2A 129.0(19) . . ?
C16A O8A Cr3A 133.7(18) . . ?
C21A O9A Cr3A 131.8(16) . . ?
C21A O10A Cr4A 128.8(17) . . ?
C26A O11A Cr3A 127.1(15) . . ?
C26A O12A Cr4A 136.2(16) . . ?
C31A O13A Cr4A 136.2(14) . . ?
C31A O14A Cr5A 129.7(16) . . ?
C36A O15A Cr4A 128.9(15) . . ?
C36A O16A Cr5A 134.1(16) . . ?
C41A O17A Cr5A 133.2(16) . . ?
C41A O18A Cr6A 130.5(14) . . ?
C46A O19A Cr5A 130.5(14) . . ?
C46A O20A Cr6A 137.6(14) . . ?
C51A O21A Cr6A 131.1(16) . . ?
C51A O22A Cr7A 130.5(16) . . ?
C56A O23A Cr6A 131.4(16) . . ?
C56A O24A Cr7A 135.9(16) . . ?
C61A O25A Cr7A 131.8(16) . . ?
C61A O26A Cr8A 126.8(18) . . ?
C66A O27A Cr7A 127.4(16) . . ?
C66A O28A Cr8A 131.7(16) . . ?
C71A O29A Cr8A 131.3(19) . . ?
C71A O30A Cr1A 127(2) . . ?
C76A O31A Cr8A 129.1(18) . . ?
C76A O32A Cr1A 131.9(16) . . ?
O1A C1A O2A 129(3) . . ?
O1A C1A C2A 120(3) . . ?
O2A C1A C2A 110(3) . . ?
C3A C2A C5A 111.4(18) . . ?
C3A C2A C4A 108.7(19) . . ?
C5A C2A C4A 109.9(18) . . ?
C3A C2A C1A 111(2) . . ?
C5A C2A C1A 107(2) . . ?
C4A C2A C1A 108(2) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O3A C6A O4A 127(3) . . ?
O3A C6A C7A 120(3) . . ?
O4A C6A C7A 113(3) . . ?
C8A C7A C9A 110.0(19) . . ?
C8A C7A C10A 110.6(18) . . ?
C9A C7A C10A 110.6(18) . . ?
C8A C7A C6A 111(2) . . ?
C9A C7A C6A 108(2) . . ?
C10A C7A C6A 107(2) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O6A C11A O5A 124(2) . . ?
O6A C11A C12A 119(2) . . ?
O5A C11A C12A 116(2) . . ?
C13A C12A C14A 111.0(18) . . ?
C13A C12A C15A 111.4(17) . . ?
C14A C12A C15A 110.5(17) . . ?
C13A C12A C11A 104(2) . . ?
C14A C12A C11A 106.7(18) . . ?
C15A C12A C11A 113(2) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O8A C16A O7A 126(3) . . ?
O8A C16A C17A 117(3) . . ?
O7A C16A C17A 116(3) . . ?
C18A C17A C19A 108.9(19) . . ?
C18A C17A C20A 109.2(19) . . ?
C19A C17A C20A 111(2) . . ?
C18A C17A C16A 107(2) . . ?
C19A C17A C16A 112(3) . . ?
C20A C17A C16A 108(3) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O10A C21A O9A 128(2) . . ?
O10A C21A C22A 117(2) . . ?
O9A C21A C22A 115(2) . . ?
C23A C22A C25A 111.1(18) . . ?
C23A C22A C24A 109.7(18) . . ?
C25A C22A C24A 109.4(17) . . ?
C23A C22A C21A 108(2) . . ?
C25A C22A C21A 111(2) . . ?
C24A C22A C21A 107(2) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O11A C26A O12A 126(2) . . ?
O11A C26A C27A 119(2) . . ?
O12A C26A C27A 115(2) . . ?
C28A C27A C30A 110.2(15) . . ?
C28A C27A C26A 110.2(17) . . ?
C30A C27A C26A 109.8(18) . . ?
C28A C27A C29A 109.4(15) . . ?
C30A C27A C29A 110.4(15) . . ?
C26A C27A C29A 106.8(16) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O13A C31A O14A 123(2) . . ?
O13A C31A C32A 119(2) . . ?
O14A C31A C32A 118(2) . . ?
C31A C32A C33A 109(2) . . ?
C31A C32A C35A 114(2) . . ?
C33A C32A C35A 109.7(17) . . ?
C31A C32A C34A 108(2) . . ?
C33A C32A C34A 107.9(17) . . ?
C35A C32A C34A 107.6(17) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O15A C36A O16A 126(2) . . ?
O15A C36A C37A 119(2) . . ?
O16A C36A C37A 115(2) . . ?
C38A C37A C39A 108.2(17) . . ?
C38A C37A C40A 110.8(17) . . ?
C39A C37A C40A 111.0(18) . . ?
C38A C37A C36A 110.6(19) . . ?
C39A C37A C36A 107.8(19) . . ?
C40A C37A C36A 108.4(17) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O17A C41A O18A 129(2) . . ?
O17A C41A C42A 115(2) . . ?
O18A C41A C42A 117(2) . . ?
C43A C42A C45A 113.3(16) . . ?
C43A C42A C44A 107.6(16) . . ?
C45A C42A C44A 110.9(16) . . ?
C43A C42A C41A 110.2(19) . . ?
C45A C42A C41A 110.3(18) . . ?
C44A C42A C41A 104.2(16) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O20A C46A O19A 124(2) . . ?
O20A C46A C47A 119.1(18) . . ?
O19A C46A C47A 116.8(19) . . ?
C48A C47A C49A 110.9(16) . . ?
C48A C47A C50A 110.1(16) . . ?
C49A C47A C50A 109.4(16) . . ?
C48A C47A C46A 104.9(17) . . ?
C49A C47A C46A 108.9(17) . . ?
C50A C47A C46A 112.6(17) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
O22A C51A O21A 128(2) . . ?
O22A C51A C52A 117(2) . . ?
O21A C51A C52A 115(2) . . ?
C53A C52A C55A 111.9(19) . . ?
C53A C52A C54A 106.9(18) . . ?
C55A C52A C54A 112.6(19) . . ?
C53A C52A C51A 109(2) . . ?
C55A C52A C51A 110(2) . . ?
C54A C52A C51A 106(2) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O23A C56A O24A 123(2) . . ?
O23A C56A C57A 123(2) . . ?
O24A C56A C57A 114(2) . . ?
C56A C57A C58A 113(2) . . ?
C56A C57A C60A 110(2) . . ?
C58A C57A C60A 108.6(18) . . ?
C56A C57A C59A 109(2) . . ?
C58A C57A C59A 105.8(18) . . ?
C60A C57A C59A 109.9(18) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
O26A C61A O25A 129(3) . . ?
O26A C61A C62A 118(2) . . ?
O25A C61A C62A 113(2) . . ?
C63A C62A C65A 111.8(18) . . ?
C63A C62A C64A 108.7(17) . . ?
C65A C62A C64A 111.0(18) . . ?
C63A C62A C61A 104(2) . . ?
C65A C62A C61A 114(2) . . ?
C64A C62A C61A 107(2) . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C62A C64A H64A 109.5 . . ?
C62A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C62A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
O28A C66A O27A 126(2) . . ?
O28A C66A C67A 118(2) . . ?
O27A C66A C67A 115(2) . . ?
C68A C67A C69A 107.5(18) . . ?
C68A C67A C70A 111.0(17) . . ?
C69A C67A C70A 110.9(18) . . ?
C68A C67A C66A 107(2) . . ?
C69A C67A C66A 107(2) . . ?
C70A C67A C66A 113.8(19) . . ?
C67A C68A H68A 109.5 . . ?
C67A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67A C69A H69A 109.5 . . ?
C67A C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C67A C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C67A C70A H70A 109.5 . . ?
C67A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C67A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
O30A C71A O29A 129(3) . . ?
O30A C71A C72A 119(3) . . ?
O29A C71A C72A 112(3) . . ?
C73A C72A C75A 111.7(18) . . ?
C73A C72A C74A 111.3(17) . . ?
C75A C72A C74A 110.7(18) . . ?
C73A C72A C71A 105(2) . . ?
C75A C72A C71A 109(2) . . ?
C74A C72A C71A 108(2) . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72A C75A H75A 109.5 . . ?
C72A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C72A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
O32A C76A O31A 125(3) . . ?
O32A C76A C77A 116(2) . . ?
O31A C76A C77A 119(3) . . ?
C78A C77A C82A 114(3) . . ?
C78A C77A C76A 122(3) . . ?
C82A C77A C76A 124(3) . . ?
C79A C78A C77A 118(3) . . ?
C79A C78A H78A 120.8 . . ?
C77A C78A H78A 120.8 . . ?
N80A C79A C78A 128(3) . . ?
N80A C79A H79A 115.9 . . ?
C78A C79A H79A 115.9 . . ?
C79A N80A C81A 114(3) . . ?
C79A N80A Re1C 126(2) . . ?
C81A N80A Re1C 119(2) . . ?
N80A C81A C82A 124(3) . . ?
N80A C81A H81A 117.8 . . ?
C82A C81A H81A 117.8 . . ?
C81A C82A C77A 120(3) . . ?
C81A C82A H82A 120.1 . . ?
C77A C82A H82A 120.1 . . ?
C92A C91A H91A 109.5 . . ?
C92A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C92A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C91A C92A C93A 114.3(19) . . ?
C91A C92A H92A 108.7 . . ?
C93A C92A H92A 108.7 . . ?
C91A C92A H92B 108.7 . . ?
C93A C92A H92B 108.7 . . ?
H92A C92A H92B 107.6 . . ?
N94A C93A C92A 116(2) . . ?
N94A C93A H93A 108.2 . . ?
C92A C93A H93A 108.2 . . ?
N94A C93A H93B 108.2 . . ?
C92A C93A H93B 108.2 . . ?
H93A C93A H93B 107.4 . . ?
C93A N94A C95A 116.1(18) . . ?
C93A N94A H94A 108.2 . . ?
C95A N94A H94A 108.2 . . ?
C93A N94A H94B 108.2 . . ?
C95A N94A H94B 108.2 . . ?
H94A N94A H94B 107.4 . . ?
N94A C95A C96A 114(2) . . ?
N94A C95A H95A 108.8 . . ?
C96A C95A H95A 108.8 . . ?
N94A C95A H95B 108.8 . . ?
C96A C95A H95B 108.8 . . ?
H95A C95A H95B 107.7 . . ?
C95A C96A C97A 112(2) . . ?
C95A C96A H96A 109.2 . . ?
C97A C96A H96A 109.2 . . ?
C95A C96A H96B 109.2 . . ?
C97A C96A H96B 109.2 . . ?
H96A C96A H96B 107.9 . . ?
C96A C97A H97A 109.5 . . ?
C96A C97A H97B 109.5 . . ?
H97A C97A H97B 109.5 . . ?
C96A C97A H97C 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
O3B Cr1B O30B 89.9(10) . . ?
O3B Cr1B O1B 95.0(10) . . ?
O30B Cr1B O1B 89.2(10) . . ?
O3B Cr1B F8B 88.4(7) . . ?
O30B Cr1B F8B 94.2(8) . . ?
O1B Cr1B F8B 175.2(9) . . ?
O3B Cr1B F1B 90.1(7) . . ?
O30B Cr1B F1B 179.7(10) . . ?
O1B Cr1B F1B 91.1(7) . . ?
F8B Cr1B F1B 85.5(5) . . ?
O3B Cr1B O32B 176.6(8) . . ?
O30B Cr1B O32B 93.3(9) . . ?
O1B Cr1B O32B 86.2(9) . . ?
F8B Cr1B O32B 90.3(7) . . ?
F1B Cr1B O32B 86.7(7) . . ?
F1B Cr2B O2B 93.9(7) . . ?
F1B Cr2B F2B 87.8(5) . . ?
O2B Cr2B F2B 177.2(7) . . ?
F1B Cr2B O5B 179.7(7) . . ?
O2B Cr2B O5B 86.4(8) . . ?
F2B Cr2B O5B 91.9(6) . . ?
F1B Cr2B O7B 88.6(7) . . ?
O2B Cr2B O7B 86.7(7) . . ?
F2B Cr2B O7B 91.0(7) . . ?
O5B Cr2B O7B 91.5(8) . . ?
F1B Cr2B O4B 90.2(7) . . ?
O2B Cr2B O4B 94.2(7) . . ?
F2B Cr2B O4B 88.1(7) . . ?
O5B Cr2B O4B 89.6(8) . . ?
O7B Cr2B O4B 178.6(8) . . ?
F3B Cr3B F2B 87.5(5) . . ?
F3B Cr3B O9B 92.8(6) . . ?
F2B Cr3B O9B 179.3(7) . . ?
F3B Cr3B O8B 88.2(6) . . ?
F2B Cr3B O8B 92.5(6) . . ?
O9B Cr3B O8B 87.0(7) . . ?
F3B Cr3B O11B 90.8(6) . . ?
F2B Cr3B O11B 91.0(6) . . ?
O9B Cr3B O11B 89.6(7) . . ?
O8B Cr3B O11B 176.4(7) . . ?
F3B Cr3B O6B 179.1(7) . . ?
F2B Cr3B O6B 92.1(6) . . ?
O9B Cr3B O6B 87.6(7) . . ?
O8B Cr3B O6B 92.6(7) . . ?
O11B Cr3B O6B 88.5(7) . . ?
F3B Cr4B F4B 91.7(5) . . ?
F3B Cr4B O13B 177.0(6) . . ?
F4B Cr4B O13B 91.3(5) . . ?
F3B Cr4B O15B 88.9(6) . . ?
F4B Cr4B O15B 90.9(5) . . ?
O13B Cr4B O15B 91.1(6) . . ?
F3B Cr4B O10B 90.0(6) . . ?
F4B Cr4B O10B 178.0(6) . . ?
O13B Cr4B O10B 87.1(6) . . ?
O15B Cr4B O10B 90.1(6) . . ?
F3B Cr4B O12B 92.3(6) . . ?
F4B Cr4B O12B 88.5(5) . . ?
O13B Cr4B O12B 87.7(7) . . ?
O15B Cr4B O12B 178.7(6) . . ?
O10B Cr4B O12B 90.4(6) . . ?
F4B Cr5B O17B 178.5(6) . . ?
F4B Cr5B F5B 89.4(5) . . ?
O17B Cr5B F5B 91.8(6) . . ?
F4B Cr5B O19B 91.3(6) . . ?
O17B Cr5B O19B 89.6(7) . . ?
F5B Cr5B O19B 91.0(6) . . ?
F4B Cr5B O14B 90.9(6) . . ?
O17B Cr5B O14B 87.9(7) . . ?
F5B Cr5B O14B 178.4(6) . . ?
O19B Cr5B O14B 87.4(7) . . ?
F4B Cr5B O16B 91.1(6) . . ?
O17B Cr5B O16B 88.0(7) . . ?
F5B Cr5B O16B 90.4(6) . . ?
O19B Cr5B O16B 177.2(7) . . ?
O14B Cr5B O16B 91.2(7) . . ?
F5B Cr6B O23B 89.5(6) . . ?
F5B Cr6B F6B 90.5(5) . . ?
O23B Cr6B F6B 92.4(7) . . ?
F5B Cr6B O18B 91.3(6) . . ?
O23B Cr6B O18B 87.4(9) . . ?
F6B Cr6B O18B 178.2(7) . . ?
F5B Cr6B O21B 177.8(7) . . ?
O23B Cr6B O21B 90.9(9) . . ?
F6B Cr6B O21B 91.6(7) . . ?
O18B Cr6B O21B 86.6(8) . . ?
F5B Cr6B O20B 90.7(6) . . ?
O23B Cr6B O20B 179.0(8) . . ?
F6B Cr6B O20B 88.6(7) . . ?
O18B Cr6B O20B 91.6(8) . . ?
O21B Cr6B O20B 88.7(8) . . ?
F7B Cr7B O25B 94.6(7) . . ?
F7B Cr7B F6B 87.4(5) . . ?
O25B Cr7B F6B 177.9(7) . . ?
F7B Cr7B O24B 89.9(7) . . ?
O25B Cr7B O24B 88.6(9) . . ?
F6B Cr7B O24B 92.1(7) . . ?
F7B Cr7B O22B 177.8(9) . . ?
O25B Cr7B O22B 86.7(8) . . ?
F6B Cr7B O22B 91.3(7) . . ?
O24B Cr7B O22B 91.9(9) . . ?
F7B Cr7B O27B 89.2(7) . . ?
O25B Cr7B O27B 89.6(9) . . ?
F6B Cr7B O27B 89.8(7) . . ?
O24B Cr7B O27B 177.9(8) . . ?
O22B Cr7B O27B 89.0(9) . . ?
O29B Cr8B F8B 93.8(8) . . ?
O29B Cr8B F7B 177.6(8) . . ?
F8B Cr8B F7B 85.0(6) . . ?
O29B Cr8B O28B 88.1(8) . . ?
F8B Cr8B O28B 87.7(7) . . ?
F7B Cr8B O28B 89.8(7) . . ?
O29B Cr8B O26B 90.2(9) . . ?
F8B Cr8B O26B 175.5(7) . . ?
F7B Cr8B O26B 91.0(7) . . ?
O28B Cr8B O26B 90.2(8) . . ?
O29B Cr8B O31B 95.1(8) . . ?
F8B Cr8B O31B 91.8(7) . . ?
F7B Cr8B O31B 87.0(6) . . ?
O28B Cr8B O31B 176.8(8) . . ?
O26B Cr8B O31B 90.1(8) . . ?
Cr2B F1B Cr1B 121.1(6) . . ?
Cr3B F2B Cr2B 123.5(6) . . ?
Cr4B F3B Cr3B 123.8(6) . . ?
Cr5B F4B Cr4B 124.7(6) . . ?
Cr6B F5B Cr5B 125.4(6) . . ?
Cr6B F6B Cr7B 121.9(7) . . ?
Cr7B F7B Cr8B 122.1(6) . . ?
Cr8B F8B Cr1B 119.5(7) . . ?
C1B O1B Cr1B 133(2) . . ?
C1B O2B Cr2B 141(2) . . ?
C6B O3B Cr1B 137.3(19) . . ?
C6B O4B Cr2B 132(2) . . ?
C11B O5B Cr2B 137.3(17) . . ?
C11B O6B Cr3B 129.4(17) . . ?
C16B O7B Cr2B 133.9(18) . . ?
C16B O8B Cr3B 132.5(15) . . ?
C21B O9B Cr3B 132.1(16) . . ?
C21B O10B Cr4B 129.1(16) . . ?
C26B O11B Cr3B 127.3(16) . . ?
C26B O12B Cr4B 133.8(17) . . ?
C31B O13B Cr4B 135.9(16) . . ?
C31B O14B Cr5B 128.8(15) . . ?
C36B O15B Cr4B 129.5(16) . . ?
C36B O16B Cr5B 134.6(16) . . ?
C41B O17B Cr5B 132.7(16) . . ?
C41B O18B Cr6B 131.9(16) . . ?
C46B O19B Cr5B 136.1(18) . . ?
C46B O20B Cr6B 134.8(17) . . ?
C51B O21B Cr6B 137(2) . . ?
C51B O22B Cr7B 127(2) . . ?
C56B O23B Cr6B 129.4(19) . . ?
C56B O24B Cr7B 134.4(18) . . ?
C61B O25B Cr7B 134.6(19) . . ?
C61B O26B Cr8B 127.7(19) . . ?
C66B O27B Cr7B 125(2) . . ?
C66B O28B Cr8B 135(2) . . ?
C71B O29B Cr8B 138(2) . . ?
C71B O30B Cr1B 136(2) . . ?
C76B O31B Cr8B 133(2) . . ?
C76B O32B Cr1B 134.0(18) . . ?
O1B C1B O2B 119(3) . . ?
O1B C1B C2B 124(3) . . ?
O2B C1B C2B 115(3) . . ?
C1B C2B C3B 108(3) . . ?
C1B C2B C4B 103(2) . . ?
C3B C2B C4B 106(2) . . ?
C1B C2B C5B 120(3) . . ?
C3B C2B C5B 107.4(19) . . ?
C4B C2B C5B 111.6(19) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2B C5B H5B1 109.5 . . ?
C2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O3B C6B O4B 122(3) . . ?
O3B C6B C7B 119(3) . . ?
O4B C6B C7B 118(3) . . ?
C8B C7B C10B 112(2) . . ?
C8B C7B C9B 110(2) . . ?
C10B C7B C9B 110.4(19) . . ?
C8B C7B C6B 111(3) . . ?
C10B C7B C6B 110(2) . . ?
C9B C7B C6B 104(2) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O5B C11B O6B 127(2) . . ?
O5B C11B C12B 125(2) . . ?
O6B C11B C12B 109(2) . . ?
C13B C12B C15B 109.1(17) . . ?
C13B C12B C14B 108.8(17) . . ?
C15B C12B C14B 108.5(16) . . ?
C13B C12B C11B 110.7(19) . . ?
C15B C12B C11B 113(2) . . ?
C14B C12B C11B 107(2) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O7B C16B O8B 127(2) . . ?
O7B C16B C17B 121(3) . . ?
O8B C16B C17B 112(2) . . ?
C18B C17B C16B 111(2) . . ?
C18B C17B C20B 110.2(18) . . ?
C16B C17B C20B 107(2) . . ?
C18B C17B C19B 106.3(18) . . ?
C16B C17B C19B 115(2) . . ?
C20B C17B C19B 107.4(18) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O10B C21B O9B 127(2) . . ?
O10B C21B C22B 121(2) . . ?
O9B C21B C22B 112(2) . . ?
C23B C22B C24B 109.4(16) . . ?
C23B C22B C25B 111.2(17) . . ?
C24B C22B C25B 111.4(16) . . ?
C23B C22B C21B 109.8(18) . . ?
C24B C22B C21B 109.4(18) . . ?
C25B C22B C21B 105.7(18) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O12B C26B O11B 128(2) . . ?
O12B C26B C27B 114(2) . . ?
O11B C26B C27B 118(2) . . ?
C28B C27B C30B 109.8(16) . . ?
C28B C27B C29B 108.6(16) . . ?
C30B C27B C29B 108.0(16) . . ?
C28B C27B C26B 108.4(17) . . ?
C30B C27B C26B 112.4(19) . . ?
C29B C27B C26B 109.6(18) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O13B C31B O14B 126(2) . . ?
O13B C31B C32B 120(2) . . ?
O14B C31B C32B 113(2) . . ?
C33B C32B C35B 109.6(19) . . ?
C33B C32B C34B 107.5(18) . . ?
C35B C32B C34B 108.9(19) . . ?
C33B C32B C31B 113(2) . . ?
C35B C32B C31B 108(2) . . ?
C34B C32B C31B 109(2) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
O15B C36B O16B 128(2) . . ?
O15B C36B C37B 118.8(19) . . ?
O16B C36B C37B 114(2) . . ?
C38B C37B C40B 109.6(16) . . ?
C38B C37B C39B 108.6(16) . . ?
C40B C37B C39B 109.2(15) . . ?
C38B C37B C36B 114.4(17) . . ?
C40B C37B C36B 111.3(19) . . ?
C39B C37B C36B 103.4(18) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O17B C41B O18B 130(2) . . ?
O17B C41B C42B 119(2) . . ?
O18B C41B C42B 112(2) . . ?
C43B C42B C44B 106.8(16) . . ?
C43B C42B C45B 108.0(17) . . ?
C44B C42B C45B 108.7(17) . . ?
C43B C42B C41B 108.2(19) . . ?
C44B C42B C41B 110.1(19) . . ?
C45B C42B C41B 114.7(19) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O20B C46B O19B 123(2) . . ?
O20B C46B C47B 117(2) . . ?
O19B C46B C47B 119(2) . . ?
C48B C47B C46B 111(2) . . ?
C48B C47B C49B 109.1(17) . . ?
C46B C47B C49B 106.1(18) . . ?
C48B C47B C50B 110.7(18) . . ?
C46B C47B C50B 109(2) . . ?
C49B C47B C50B 111.2(17) . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O21B C51B O22B 129(3) . . ?
O21B C51B C52B 118(3) . . ?
O22B C51B C52B 112(3) . . ?
C53B C52B C54B 109.7(18) . . ?
C53B C52B C55B 110.7(19) . . ?
C54B C52B C55B 109.9(19) . . ?
C53B C52B C51B 112(3) . . ?
C54B C52B C51B 108(2) . . ?
C55B C52B C51B 107(2) . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O23B C56B O24B 127(3) . . ?
O23B C56B C57B 119(3) . . ?
O24B C56B C57B 114(2) . . ?
C58B C57B C59B 109.3(19) . . ?
C58B C57B C56B 107(2) . . ?
C59B C57B C56B 109(2) . . ?
C58B C57B C60B 108.6(19) . . ?
C59B C57B C60B 111.6(19) . . ?
C56B C57B C60B 111(2) . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57B C60B H60D 109.5 . . ?
C57B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C57B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
O25B C61B O26B 126(3) . . ?
O25B C61B C62B 121(3) . . ?
O26B C61B C62B 112(3) . . ?
C63B C62B C65B 112(2) . . ?
C63B C62B C64B 108(2) . . ?
C65B C62B C64B 109(2) . . ?
C63B C62B C61B 107(3) . . ?
C65B C62B C61B 110(3) . . ?
C64B C62B C61B 111(3) . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C62B C64B H64D 109.5 . . ?
C62B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C62B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
O27B C66B O28B 127(3) . . ?
O27B C66B C67B 118(3) . . ?
O28B C66B C67B 115(3) . . ?
C68B C67B C69B 110.4(18) . . ?
C68B C67B C70B 111.4(18) . . ?
C69B C67B C70B 109.4(18) . . ?
C68B C67B C66B 107(2) . . ?
C69B C67B C66B 116(2) . . ?
C70B C67B C66B 102(2) . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C67B C70B H70D 109.5 . . ?
C67B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C67B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
O29B C71B O30B 121(3) . . ?
O29B C71B C72B 122(3) . . ?
O30B C71B C72B 116(3) . . ?
C73B C72B C71B 103(3) . . ?
C73B C72B C75B 113(2) . . ?
C71B C72B C75B 110(3) . . ?
C73B C72B C74B 108.5(19) . . ?
C71B C72B C74B 113(3) . . ?
C75B C72B C74B 109(2) . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C72B C75B H75D 109.5 . . ?
C72B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C72B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
O31B C76B O32B 125(3) . . ?
O31B C76B C77B 118(3) . . ?
O32B C76B C77B 117(2) . . ?
C78B C77B C82B 113(3) . . ?
C78B C77B C76B 122(3) . . ?
C82B C77B C76B 124(3) . . ?
C77B C78B C79B 122(3) . . ?
C77B C78B H78B 118.9 . . ?
C79B C78B H78B 118.9 . . ?
N80B C79B C78B 119(3) . . ?
N80B C79B H79B 120.7 . . ?
C78B C79B H79B 120.7 . . ?
C81B N80B C79B 119(3) . . ?
C81B N80B Re1C 121(2) . . ?
C79B N80B Re1C 118(2) . . ?
C82B C81B N80B 125(3) . . ?
C82B C81B H81B 117.4 . . ?
N80B C81B H81B 117.4 . . ?
C81B C82B C77B 122(3) . . ?
C81B C82B H82B 118.8 . . ?
C77B C82B H82B 118.8 . . ?
C92B C91B H91D 109.5 . . ?
C92B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C92B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C91B C92B C93B 117(3) . . ?
C91B C92B H92C 108.1 . . ?
C93B C92B H92C 108.1 . . ?
C91B C92B H92D 108.1 . . ?
C93B C92B H92D 108.1 . . ?
H92C C92B H92D 107.3 . . ?
C92B C93B N94B 116(2) . . ?
C92B C93B H93C 108.2 . . ?
N94B C93B H93C 108.2 . . ?
C92B C93B H93D 108.2 . . ?
N94B C93B H93D 108.2 . . ?
H93C C93B H93D 107.3 . . ?
C95B N94B C93B 115.1(19) . . ?
C95B N94B H94C 108.5 . . ?
C93B N94B H94C 108.5 . . ?
C95B N94B H94D 108.5 . . ?
C93B N94B H94D 108.5 . . ?
H94C N94B H94D 107.5 . . ?
N94B C95B C96B 112(2) . . ?
N94B C95B H95C 109.3 . . ?
C96B C95B H95C 109.3 . . ?
N94B C95B H95D 109.3 . . ?
C96B C95B H95D 109.3 . . ?
H95C C95B H95D 107.9 . . ?
C95B C96B C97B 112(3) . . ?
C95B C96B H96C 109.2 . . ?
C97B C96B H96C 109.2 . . ?
C95B C96B H96D 109.2 . . ?
C97B C96B H96D 109.2 . . ?
H96C C96B H96D 107.9 . . ?
C96B C97B H97D 109.5 . . ?
C96B C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C96B C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C2C Re1C C1C 98(2) . . ?
C2C Re1C C3C 78.9(15) . . ?
C1C Re1C C3C 97(2) . . ?
C2C Re1C N80A 97.3(10) . . ?
C1C Re1C N80A 85.6(19) . . ?
C3C Re1C N80A 175.6(16) . . ?
C2C Re1C N80B 82.6(10) . . ?
C1C Re1C N80B 171(2) . . ?
C3C Re1C N80B 91.6(16) . . ?
N80A Re1C N80B 85.6(10) . . ?
C2C Re1C Cl1C 168.4(7) . . ?
C1C Re1C Cl1C 90(2) . . ?
C3C Re1C Cl1C 91.9(13) . . ?
N80A Re1C Cl1C 91.5(9) . . ?
N80B Re1C Cl1C 90.7(7) . . ?
O1C C1C Re1C 163(5) . . ?
O2C C2C Re1C 157.0(16) . . ?
O3C C3C Re1C 177(5) . . ?

# The following lines are used to test the character set of files sent by
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# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# 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_gt429eh_07_a
_database_code_depnum_ccdc_archive 'CCDC 1424331'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-08T11:34:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Ni2(O2C5H9)4]'
_chemical_formula_sum            ' C200 H358 Cr14 F16 N4 Ni4 O74 '
_chemical_formula_weight         5269.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n n m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   47.9643(14)
_cell_length_b                   16.6262(5)
_cell_length_c                   26.0764(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20795.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5540.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_T_max  0.7446

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_number            76999
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         21.29
_diffrn_reflns_theta_full        21.29
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             9174
_reflns_number_gt                7492
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains very large solvent
accessible voids. However, the location of descrete solvent molecules could 
not be determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1365P)²+380.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9174
_refine_ls_number_parameters     737
_refine_ls_number_restraints     788
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1564
_refine_ls_wR_factor_ref         0.4114
_refine_ls_wR_factor_gt          0.4032
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2328 0.7369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1886(4) 0.9408(10) 0.6745(8) 0.079(5) Uani 1 1 d U . .
C2 C 0.1813(5) 1.0082(11) 0.7090(8) 0.119(7) Uani 1 1 d DU . .
C3 C 0.1936(7) 1.0829(13) 0.6942(10) 0.211(14) Uani 1 1 d DU . .
H3A H 0.1871 1.0977 0.6607 0.316 Uiso 1 1 calc R . .
H3B H 0.2135 1.0775 0.6935 0.316 Uiso 1 1 calc R . .
H3C H 0.1885 1.1239 0.7184 0.316 Uiso 1 1 calc R . .
C4 C 0.1907(8) 0.9903(16) 0.7600(9) 0.250(16) Uani 1 1 d DU . .
H4A H 0.2102 0.9777 0.7593 0.375 Uiso 1 1 calc R . .
H4B H 0.1805 0.9451 0.7732 0.375 Uiso 1 1 calc R . .
H4C H 0.1877 1.0361 0.7817 0.375 Uiso 1 1 calc R . .
C5 C 0.1514(6) 1.018(2) 0.7129(15) 0.256(16) Uani 1 1 d DU . .
H5A H 0.1469 1.0738 0.7155 0.384 Uiso 1 1 calc R . .
H5B H 0.1447 0.9900 0.7428 0.384 Uiso 1 1 calc R . .
H5C H 0.1427 0.9955 0.6829 0.384 Uiso 1 1 calc R . .
C6 C 0.2430(4) 0.7964(11) 0.6280(8) 0.074(4) Uani 1 1 d U . .
C7 C 0.2728(4) 0.7767(14) 0.6380(10) 0.134(8) Uani 1 1 d DU . .
C8 C 0.2908(5) 0.795(2) 0.5965(13) 0.239(16) Uani 1 1 d DU . .
H8A H 0.2853 0.7641 0.5670 0.359 Uiso 1 1 calc R . .
H8B H 0.3096 0.7812 0.6057 0.359 Uiso 1 1 calc R . .
H8C H 0.2896 0.8511 0.5888 0.359 Uiso 1 1 calc R . .
C9 C 0.2809(7) 0.832(2) 0.6772(15) 0.30(2) Uani 1 1 d DU . .
H9A H 0.3003 0.8449 0.6736 0.445 Uiso 1 1 calc R . .
H9B H 0.2777 0.8086 0.7103 0.445 Uiso 1 1 calc R . .
H9C H 0.2701 0.8806 0.6742 0.445 Uiso 1 1 calc R . .
C10 C 0.2766(6) 0.6963(16) 0.6566(14) 0.236(16) Uani 1 1 d DU . .
H10A H 0.2653 0.6600 0.6369 0.354 Uiso 1 1 calc R . .
H10B H 0.2711 0.6937 0.6920 0.354 Uiso 1 1 calc R . .
H10C H 0.2958 0.6813 0.6535 0.354 Uiso 1 1 calc R . .
C11 C 0.1863(5) 0.6536(13) 0.7474(8) 0.096(5) Uani 1 1 d U . .
C12 C 0.1948(5) 0.6462(13) 0.8020(8) 0.121(7) Uani 1 1 d DU . .
C13 C 0.1993(8) 0.7201(14) 0.8279(11) 0.230(15) Uani 1 1 d DU . .
H13A H 0.1864 0.7597 0.8152 0.346 Uiso 1 1 calc R . .
H13B H 0.2180 0.7380 0.8221 0.346 Uiso 1 1 calc R . .
H13C H 0.1963 0.7127 0.8640 0.346 Uiso 1 1 calc R . .
C14 C 0.2225(6) 0.611(3) 0.8025(13) 0.274(18) Uani 1 1 d DU . .
H14A H 0.2363 0.6529 0.8038 0.410 Uiso 1 1 calc R . .
H14B H 0.2252 0.5796 0.7719 0.410 Uiso 1 1 calc R . .
H14C H 0.2245 0.5769 0.8320 0.410 Uiso 1 1 calc R . .
C15 C 0.1773(8) 0.591(2) 0.8290(11) 0.262(18) Uani 1 1 d DU . .
H15A H 0.1837 0.5854 0.8637 0.392 Uiso 1 1 calc R . .
H15B H 0.1781 0.5391 0.8124 0.392 Uiso 1 1 calc R . .
H15C H 0.1585 0.6101 0.8289 0.392 Uiso 1 1 calc R . .
C16 C 0.1252(5) 0.7125(13) 0.6712(9) 0.093(5) Uani 1 1 d U . .
C17 C 0.0968(5) 0.7363(14) 0.6865(9) 0.127(7) Uani 1 1 d DU . .
C18 C 0.0956(7) 0.737(2) 0.7412(10) 0.237(15) Uani 1 1 d DU . .
H18A H 0.1121 0.7124 0.7548 0.356 Uiso 1 1 calc R . .
H18B H 0.0795 0.7081 0.7525 0.356 Uiso 1 1 calc R . .
H18C H 0.0945 0.7918 0.7530 0.356 Uiso 1 1 calc R . .
C19 C 0.0758(6) 0.6794(17) 0.6712(14) 0.211(14) Uani 1 1 d DU . .
H19A H 0.0777 0.6680 0.6353 0.317 Uiso 1 1 calc R . .
H19B H 0.0576 0.7017 0.6775 0.317 Uiso 1 1 calc R . .
H19C H 0.0780 0.6307 0.6905 0.317 Uiso 1 1 calc R . .
C20 C 0.0902(6) 0.8133(15) 0.6644(13) 0.200(13) Uani 1 1 d DU . .
H20A H 0.1042 0.8517 0.6741 0.300 Uiso 1 1 calc R . .
H20B H 0.0723 0.8308 0.6765 0.300 Uiso 1 1 calc R . .
H20C H 0.0898 0.8086 0.6277 0.300 Uiso 1 1 calc R . .
C21 C 0.1298(6) 0.4203(12) 0.6731(9) 0.106(6) Uani 1 1 d U . .
C22 C 0.1151(6) 0.3719(14) 0.7122(10) 0.162(9) Uani 1 1 d DU . .
C23 C 0.1062(9) 0.4199(19) 0.7542(13) 0.31(2) Uani 1 1 d DU . .
H23A H 0.1029 0.4738 0.7426 0.466 Uiso 1 1 calc R . .
H23B H 0.1205 0.4203 0.7801 0.466 Uiso 1 1 calc R . .
H23C H 0.0894 0.3979 0.7682 0.466 Uiso 1 1 calc R . .
C24 C 0.1349(7) 0.317(2) 0.7354(16) 0.31(2) Uani 1 1 d DU . .
H24A H 0.1450 0.3450 0.7618 0.460 Uiso 1 1 calc R . .
H24B H 0.1477 0.2985 0.7097 0.460 Uiso 1 1 calc R . .
H24C H 0.1251 0.2725 0.7500 0.460 Uiso 1 1 calc R . .
C25 C 0.0929(8) 0.326(2) 0.6907(13) 0.31(2) Uani 1 1 d DU . .
H25A H 0.0839 0.2953 0.7173 0.469 Uiso 1 1 calc R . .
H25B H 0.1003 0.2894 0.6654 0.469 Uiso 1 1 calc R . .
H25C H 0.0796 0.3610 0.6749 0.469 Uiso 1 1 calc R . .
C26 C 0.1978(5) 0.4364(12) 0.6158(11) 0.098(6) Uani 1 1 d U . .
C27 C 0.2231(5) 0.3875(13) 0.6298(11) 0.145(8) Uani 1 1 d DU . .
C28 C 0.2447(6) 0.4306(18) 0.6545(14) 0.233(16) Uani 1 1 d DU . .
H28A H 0.2398 0.4398 0.6897 0.350 Uiso 1 1 calc R . .
H28B H 0.2474 0.4813 0.6375 0.350 Uiso 1 1 calc R . .
H28C H 0.2617 0.4000 0.6530 0.350 Uiso 1 1 calc R . .
C29 C 0.2343(6) 0.365(2) 0.5806(11) 0.210(13) Uani 1 1 d DU . .
H29A H 0.2193 0.3553 0.5570 0.316 Uiso 1 1 calc R . .
H29B H 0.2453 0.3170 0.5842 0.316 Uiso 1 1 calc R . .
H29C H 0.2459 0.4077 0.5677 0.316 Uiso 1 1 calc R . .
C30 C 0.2157(6) 0.3137(17) 0.6550(15) 0.248(17) Uani 1 1 d DU . .
H30A H 0.2316 0.2785 0.6559 0.371 Uiso 1 1 calc R . .
H30B H 0.2008 0.2882 0.6365 0.371 Uiso 1 1 calc R . .
H30C H 0.2097 0.3250 0.6894 0.371 Uiso 1 1 calc R . .
C31 C 0.1389(7) 0.2955(16) 0.5000 0.102(8) Uani 1 2 d SU . .
C32 C 0.1367(9) 0.2039(16) 0.5000 0.125(10) Uani 1 2 d SU . .
C33 C 0.1480(8) 0.1719(13) 0.4502(13) 0.228(16) Uani 1 1 d U . .
H33A H 0.1439 0.2092 0.4231 0.342 Uiso 1 1 calc R . .
H33B H 0.1394 0.1211 0.4427 0.342 Uiso 1 1 calc R . .
H33C H 0.1678 0.1649 0.4529 0.342 Uiso 1 1 calc R . .
C34 C 0.1067(9) 0.1859(19) 0.5000 0.192(16) Uani 1 2 d SU . .
H34A H 0.1007 0.1757 0.5345 0.288 Uiso 0.50 1 calc PR . .
H34B H 0.1033 0.1393 0.4792 0.288 Uiso 0.50 1 calc PR . .
H34C H 0.0967 0.2309 0.4863 0.288 Uiso 0.50 1 calc PR . .
C35 C 0.0938(6) 0.4701(16) 0.5000 0.092(7) Uani 1 2 d SU . .
C36 C 0.0623(7) 0.479(2) 0.5000 0.136(10) Uani 1 2 d SU . .
C37 C 0.0521(6) 0.531(2) 0.5449(4) 0.240(18) Uani 1 1 d DU . .
H37A H 0.0619 0.5808 0.5451 0.360 Uiso 1 1 calc R . .
H37B H 0.0554 0.5028 0.5766 0.360 Uiso 1 1 calc R . .
H37C H 0.0324 0.5404 0.5412 0.360 Uiso 1 1 calc R . .
C38 C 0.0490(8) 0.400(3) 0.5000 0.217(19) Uani 1 2 d SU . .
H38A H 0.0627 0.3590 0.4927 0.326 Uiso 0.50 1 calc PR . .
H38B H 0.0347 0.3981 0.4742 0.326 Uiso 0.50 1 calc PR . .
H38C H 0.0409 0.3895 0.5330 0.326 Uiso 0.50 1 calc PR . .
C39 C 0.2342(5) 1.0132(13) 0.5000 0.064(6) Uani 1 2 d SU . .
C40 C 0.2552(7) 1.0804(16) 0.5000 0.090(7) Uani 1 2 d SU . .
C41 C 0.2543(8) 1.1274(19) 0.5466(11) 0.223(16) Uani 1 1 d U . .
H41A H 0.2415 1.1712 0.5424 0.335 Uiso 1 1 calc R . .
H41B H 0.2726 1.1481 0.5539 0.335 Uiso 1 1 calc R . .
H41C H 0.2483 1.0940 0.5745 0.335 Uiso 1 1 calc R . .
C42 C 0.2827(8) 1.043(3) 0.5000 0.24(2) Uani 1 2 d SU . .
H42A H 0.2876 1.0281 0.5344 0.358 Uiso 0.50 1 calc PR . .
H42B H 0.2962 1.0805 0.4870 0.358 Uiso 0.50 1 calc PR . .
H42C H 0.2824 0.9960 0.4787 0.358 Uiso 0.50 1 calc PR . .
C43 C 0.1559(5) 0.9464(12) 0.5000 0.062(5) Uani 1 2 d SU . .
C44 C 0.1244(5) 0.9534(12) 0.5000 0.068(6) Uani 1 2 d SU . .
C45 C 0.1104(4) 0.9587(9) 0.4532(8) 0.073(5) Uani 1 1 d U . .
H45 H 0.1199 0.9577 0.4221 0.087 Uiso 1 1 calc R . .
C46 C 0.0812(4) 0.9655(10) 0.4552(9) 0.089(6) Uani 1 1 d U . .
H46 H 0.0713 0.9659 0.4245 0.106 Uiso 1 1 calc R . .
C48 C -0.0059(6) 0.8928(16) 0.4317(13) 0.142(8) Uani 1 1 d U . .
C49 C -0.0111(7) 0.827(2) 0.3930(17) 0.193(11) Uani 1 1 d U . .
C50 C 0.0064(9) 0.841(3) 0.3490(16) 0.274(18) Uani 1 1 d U . .
H50A H 0.0053 0.7962 0.3261 0.412 Uiso 1 1 calc R . .
H50B H 0.0254 0.8483 0.3600 0.412 Uiso 1 1 calc R . .
H50C H 0.0003 0.8889 0.3315 0.412 Uiso 1 1 calc R . .
C51 C -0.0392(8) 0.796(3) 0.3912(18) 0.29(2) Uani 1 1 d U . .
H51A H -0.0502 0.8288 0.3684 0.431 Uiso 1 1 calc R . .
H51B H -0.0472 0.7981 0.4250 0.431 Uiso 1 1 calc R . .
H51C H -0.0390 0.7418 0.3791 0.431 Uiso 1 1 calc R . .
C52 C 0.0040(10) 0.745(2) 0.415(2) 0.282(18) Uani 1 1 d U . .
H52A H 0.0222 0.7588 0.4282 0.423 Uiso 1 1 calc R . .
H52B H 0.0059 0.7068 0.3879 0.423 Uiso 1 1 calc R . .
H52C H -0.0071 0.7229 0.4421 0.423 Uiso 1 1 calc R . .
C61 C 0.2452(10) 0.593(3) 0.5000 0.192(18) Uani 1 2 d SU . .
H61A H 0.2628 0.6202 0.4996 0.289 Uiso 1 2 calc SR . .
H61B H 0.2437 0.5592 0.4701 0.289 Uiso 0.50 1 calc PR . .
H61C H 0.2440 0.5599 0.5302 0.289 Uiso 0.50 1 calc PR . .
C62 C 0.2245(9) 0.646(2) 0.5000 0.179(14) Uani 1 2 d SU . .
H62A H 0.2280 0.6801 0.5297 0.215 Uiso 0.50 1 calc PR . .
H62B H 0.2280 0.6801 0.4703 0.215 Uiso 0.50 1 calc PR . .
C63 C 0.1981(9) 0.634(2) 0.5000 0.151(11) Uani 1 2 d SU . .
H63A H 0.1945 0.6007 0.5297 0.181 Uiso 0.50 1 calc PR . .
H63B H 0.1945 0.6007 0.4703 0.181 Uiso 0.50 1 calc PR . .
C65 C 0.1494(8) 0.6854(17) 0.5000 0.118(9) Uani 1 2 d SU . .
H65A H 0.1452 0.6522 0.4704 0.142 Uiso 0.50 1 calc PR . .
H65B H 0.1452 0.6522 0.5296 0.142 Uiso 0.50 1 calc PR . .
C66 C 0.1295(8) 0.740(2) 0.5000 0.149(12) Uani 1 2 d SU . .
H66A H 0.1338 0.7728 0.4704 0.179 Uiso 0.50 1 calc PR . .
H66B H 0.1338 0.7728 0.5296 0.179 Uiso 0.50 1 calc PR . .
C67 C 0.0992(7) 0.736(2) 0.5000 0.141(13) Uani 1 2 d SU . .
H67A H 0.0917 0.7891 0.4994 0.211 Uiso 1 2 calc SR . .
H67B H 0.0930 0.7084 0.5304 0.211 Uiso 0.50 1 calc PR . .
H67C H 0.0930 0.7067 0.4702 0.211 Uiso 0.50 1 calc PR . .
C101 C 1.000(3) 0.576(2) 0.737(4) 0.74(7) Uani 1 1 d DU . .
H10D H 0.9995 0.6205 0.7130 1.113 Uiso 1 1 calc R . .
H10E H 1.0166 0.5799 0.7571 1.113 Uiso 1 1 calc R . .
H10F H 0.9840 0.5786 0.7586 1.113 Uiso 1 1 calc R . .
C102 C 1.0000 0.5000 0.708(4) 0.76(7) Uani 1 2 d SDU . .
O101 O 1.0000 0.5000 0.662(4) 0.78(8) Uani 1 2 d SDU . .
Cr1 Cr 0.20366(5) 0.89719(13) 0.56577(10) 0.0624(8) Uani 0.50 1 d PU . .
Ni1 Ni 0.20366(5) 0.89719(13) 0.56577(10) 0.0624(8) Uani 0.50 1 d PU . .
Cr2 Cr 0.18415(7) 0.76436(15) 0.65793(11) 0.0714(10) Uani 1 1 d U . .
Cr3 Cr 0.16307(7) 0.56945(15) 0.65783(12) 0.0767(10) Uani 1 1 d U . .
Cr4 Cr 0.14326(7) 0.43979(16) 0.56469(12) 0.0824(11) Uani 1 1 d U . .
F1 F 0.18105(18) 0.8036(4) 0.5915(3) 0.063(2) Uani 1 1 d U . .
F2 F 0.18330(18) 0.6579(4) 0.6284(3) 0.065(2) Uani 1 1 d U . .
F5 F 0.2072(2) 0.8397(7) 0.5000 0.063(3) Uani 1 2 d SU . .
F3 F 0.14778(19) 0.5470(4) 0.5919(4) 0.070(3) Uani 1 1 d U . .
F4 F 0.1578(3) 0.4723(7) 0.5000 0.073(3) Uani 1 2 d SU . .
N47 N 0.0667(5) 0.9715(12) 0.5000 0.088(6) Uani 1 2 d SU . .
N64 N 0.1775(7) 0.6906(16) 0.5000 0.139(9) Uani 1 2 d SU . .
H64A H 0.1814 0.7214 0.5275 0.167 Uiso 0.50 1 calc PR . .
H64B H 0.1814 0.7214 0.4725 0.167 Uiso 0.50 1 calc PR . .
Ni2 Ni 0.02602(8) 0.9855(2) 0.5000 0.1153(17) Uani 1 2 d SU . .
O1 O 0.1978(3) 0.9552(6) 0.6305(5) 0.081(3) Uani 1 1 d U . .
O2 O 0.1830(3) 0.8712(7) 0.6891(5) 0.099(4) Uani 1 1 d U . .
O3 O 0.2380(2) 0.8431(8) 0.5916(5) 0.086(3) Uani 1 1 d U . .
O4 O 0.2238(3) 0.7635(7) 0.6554(5) 0.092(4) Uani 1 1 d U . .
O5 O 0.1871(3) 0.7218(8) 0.7274(5) 0.104(4) Uani 1 1 d U . .
O6 O 0.1786(3) 0.5902(8) 0.7246(5) 0.110(4) Uani 1 1 d U . .
O7 O 0.1438(3) 0.7635(7) 0.6620(5) 0.089(4) Uani 1 1 d U . .
O8 O 0.1305(3) 0.6361(8) 0.6717(5) 0.093(4) Uani 1 1 d U . .
O9 O 0.1426(3) 0.4793(8) 0.6897(5) 0.108(4) Uani 1 1 d U . .
O10 O 0.1273(4) 0.4034(9) 0.6280(7) 0.135(5) Uani 1 1 d U . .
O11 O 0.1952(3) 0.4988(7) 0.6451(6) 0.093(4) Uani 1 1 d U . .
O12 O 0.1799(4) 0.4102(8) 0.5870(6) 0.116(5) Uani 1 1 d U . .
O13 O 0.1392(4) 0.3298(7) 0.5403(6) 0.124(5) Uani 1 1 d U . .
O14 O 0.1061(3) 0.4653(9) 0.5435(6) 0.106(4) Uani 1 1 d U . .
O15 O 0.2268(3) 0.9879(6) 0.5422(4) 0.075(3) Uani 1 1 d U . .
O16 O 0.1671(2) 0.9431(6) 0.5442(4) 0.066(3) Uani 1 1 d U . .
O17 O 0.0179(3) 0.9045(10) 0.4468(8) 0.148(6) Uani 1 1 d U . .
O18 O -0.0271(3) 0.9284(9) 0.4457(7) 0.127(5) Uani 1 1 d U . .


_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
C1 O2 1.25(2) . ?
C1 O1 1.25(2) . ?
C1 C2 1.48(3) . ?
C2 C3 1.429(19) . ?
C2 C4 1.44(2) . ?
C2 C5 1.448(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O3 1.25(2) . ?
C6 O4 1.29(2) . ?
C6 C7 1.49(3) . ?
C7 C8 1.414(19) . ?
C7 C9 1.43(2) . ?
C7 C10 1.434(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O5 1.25(2) . ?
C11 O6 1.27(2) . ?
C11 C12 1.49(3) . ?
C12 C13 1.418(19) . ?
C12 C15 1.432(19) . ?
C12 C14 1.45(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O7 1.25(2) . ?
C16 O8 1.29(2) . ?
C16 C17 1.48(3) . ?
C17 C18 1.426(19) . ?
C17 C19 1.44(2) . ?
C17 C20 1.438(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O10 1.21(2) . ?
C21 O9 1.23(2) . ?
C21 C22 1.48(3) . ?
C22 C23 1.420(19) . ?
C22 C25 1.429(19) . ?
C22 C24 1.44(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O12 1.22(2) . ?
C26 O11 1.30(3) . ?
C26 C27 1.50(3) . ?
C27 C28 1.415(19) . ?
C27 C30 1.438(19) . ?
C27 C29 1.44(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O13 1.195(16) 6_556 ?
C31 O13 1.195(16) . ?
C31 C32 1.53(4) . ?
C32 C34 1.47(5) . ?
C32 C33 1.50(3) 6_556 ?
C32 C33 1.50(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O14 1.280(18) 6_556 ?
C35 O14 1.281(18) . ?
C35 C36 1.52(4) . ?
C36 C38 1.46(5) . ?
C36 C37 1.53(3) . ?
C36 C37 1.53(3) 6_556 ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O15 1.231(14) . ?
C39 O15 1.231(14) 6_556 ?
C39 C40 1.50(3) . ?
C40 C41 1.45(3) . ?
C40 C41 1.45(3) 6_556 ?
C40 C42 1.46(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O16 1.273(14) . ?
C43 O16 1.274(14) 6_556 ?
C43 C44 1.52(3) . ?
C44 C45 1.40(2) . ?
C44 C45 1.40(2) 6_556 ?
C45 C46 1.41(2) . ?
C45 H45 0.9300 . ?
C46 N47 1.36(2) . ?
C46 H46 0.9300 . ?
C48 O17 1.23(3) . ?
C48 O18 1.23(3) . ?
C48 C49 1.51(4) . ?
C49 C51 1.44(4) . ?
C49 C50 1.44(5) . ?
C49 C52 1.64(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C62 1.33(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.28(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 N64 1.36(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 C66 1.31(4) . ?
C65 N64 1.35(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.46(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C101 C102 1.472(18) . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 O101 1.22(2) . ?
C102 C101 1.472(18) 2_765 ?
Cr1 O1 1.964(13) . ?
Cr1 O15 1.970(11) . ?
Cr1 F5 1.971(6) . ?
Cr1 O16 1.993(11) . ?
Cr1 O3 1.994(13) . ?
Cr1 F1 2.013(8) . ?
Cr2 F1 1.856(9) . ?
Cr2 O4 1.901(15) . ?
Cr2 F2 1.932(8) . ?
Cr2 O7 1.941(14) . ?
Cr2 O5 1.950(14) . ?
Cr2 O2 1.955(12) . ?
Cr3 F3 1.906(10) . ?
Cr3 F2 1.922(8) . ?
Cr3 O6 1.924(14) . ?
Cr3 O8 1.949(13) . ?
Cr3 O11 1.964(13) . ?
Cr3 O9 1.977(12) . ?
Cr4 F4 1.903(7) . ?
Cr4 O14 1.914(15) . ?
Cr4 O12 1.918(16) . ?
Cr4 O10 1.918(17) . ?
Cr4 F3 1.931(8) . ?
Cr4 O13 1.946(12) . ?
F5 Ni1 1.971(6) 6_556 ?
F5 Cr1 1.971(6) 6_556 ?
F4 Cr4 1.903(7) 6_556 ?
N47 C46 1.36(2) 6_556 ?
N47 Ni2 1.96(2) . ?
N64 H64A 0.9000 . ?
N64 H64B 0.9000 . ?
Ni2 O17 1.972(17) . ?
Ni2 O17 1.973(17) 6_556 ?
Ni2 O18 2.014(16) 5_576 ?
Ni2 O18 2.014(16) 2_575 ?
Ni2 Ni2 2.542(7) 5_576 ?
O18 Ni2 2.014(16) 5_576 ?

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
O2 C1 O1 122.3(16) . . ?
O2 C1 C2 117.7(18) . . ?
O1 C1 C2 119.7(17) . . ?
C3 C2 C4 107.5(19) . . ?
C3 C2 C5 109(2) . . ?
C4 C2 C5 106(2) . . ?
C3 C2 C1 113.3(19) . . ?
C4 C2 C1 109.5(19) . . ?
C5 C2 C1 111(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 123.2(18) . . ?
O3 C6 C7 117(2) . . ?
O4 C6 C7 119.7(19) . . ?
C8 C7 C9 104(2) . . ?
C8 C7 C10 112(2) . . ?
C9 C7 C10 109(2) . . ?
C8 C7 C6 114(2) . . ?
C9 C7 C6 104(2) . . ?
C10 C7 C6 113(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 124.7(19) . . ?
O5 C11 C12 117.8(19) . . ?
O6 C11 C12 117.5(19) . . ?
C13 C12 C15 114(2) . . ?
C13 C12 C14 102(2) . . ?
C15 C12 C14 106(2) . . ?
C13 C12 C11 115(2) . . ?
C15 C12 C11 111(2) . . ?
C14 C12 C11 107(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 121.9(19) . . ?
O7 C16 C17 121.7(19) . . ?
O8 C16 C17 116.1(19) . . ?
C18 C17 C19 105(2) . . ?
C18 C17 C20 113(2) . . ?
C19 C17 C20 109(2) . . ?
C18 C17 C16 108(2) . . ?
C19 C17 C16 113(2) . . ?
C20 C17 C16 109(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 125(2) . . ?
O10 C21 C22 120(2) . . ?
O9 C21 C22 115(2) . . ?
C23 C22 C25 112(2) . . ?
C23 C22 C24 103(2) . . ?
C25 C22 C24 108(2) . . ?
C23 C22 C21 112(2) . . ?
C25 C22 C21 112(2) . . ?
C24 C22 C21 109(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 125(2) . . ?
O12 C26 C27 122(2) . . ?
O11 C26 C27 112(2) . . ?
C28 C27 C30 114(2) . . ?
C28 C27 C29 105(2) . . ?
C30 C27 C29 106(2) . . ?
C28 C27 C26 115(2) . . ?
C30 C27 C26 112(2) . . ?
C29 C27 C26 103(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 O13 123(3) 6_556 . ?
O13 C31 C32 118.5(13) 6_556 . ?
O13 C31 C32 118.5(13) . . ?
C34 C32 C33 106(2) . 6_556 ?
C34 C32 C33 106(2) . . ?
C33 C32 C33 120(4) 6_556 . ?
C34 C32 C31 106(3) . . ?
C33 C32 C31 109.3(17) 6_556 . ?
C33 C32 C31 109.3(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 O14 125(3) 6_556 . ?
O14 C35 C36 117.7(15) 6_556 . ?
O14 C35 C36 117.7(15) . . ?
C38 C36 C35 110(3) . . ?
C38 C36 C37 111(2) . . ?
C35 C36 C37 112(2) . . ?
C38 C36 C37 111(2) . 6_556 ?
C35 C36 C37 112(2) . 6_556 ?
C37 C36 C37 100(3) . 6_556 ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C39 O15 127(2) . 6_556 ?
O15 C39 C40 116.6(11) . . ?
O15 C39 C40 116.6(11) 6_556 . ?
C41 C40 C41 114(3) . 6_556 ?
C41 C40 C42 105(2) . . ?
C41 C40 C42 105(2) 6_556 . ?
C41 C40 C39 112.4(17) . . ?
C41 C40 C39 112.4(17) 6_556 . ?
C42 C40 C39 107(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O16 C43 O16 130(2) . 6_556 ?
O16 C43 C44 115.2(11) . . ?
O16 C43 C44 115.2(11) 6_556 . ?
C45 C44 C45 122(2) . 6_556 ?
C45 C44 C43 118.9(12) . . ?
C45 C44 C43 118.9(12) 6_556 . ?
C44 C45 C46 117(2) . . ?
C44 C45 H45 121.6 . . ?
C46 C45 H45 121.6 . . ?
N47 C46 C45 123(2) . . ?
N47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
O17 C48 O18 127(3) . . ?
O17 C48 C49 119(3) . . ?
O18 C48 C49 114(3) . . ?
C51 C49 C50 125(4) . . ?
C51 C49 C48 116(3) . . ?
C50 C49 C48 108(3) . . ?
C51 C49 C52 98(3) . . ?
C50 C49 C52 99(3) . . ?
C48 C49 C52 107(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C61 129(5) . . ?
C63 C62 H62A 105.1 . . ?
C61 C62 H62A 105.1 . . ?
C63 C62 H62B 105.1 . . ?
C61 C62 H62B 105.1 . . ?
H62A C62 H62B 105.9 . . ?
C62 C63 N64 127(4) . . ?
C62 C63 H63A 105.5 . . ?
N64 C63 H63A 105.5 . . ?
C62 C63 H63B 105.5 . . ?
N64 C63 H63B 105.5 . . ?
H63A C63 H63B 106.0 . . ?
C66 C65 N64 133(3) . . ?
C66 C65 H65A 104.0 . . ?
N64 C65 H65A 104.0 . . ?
C66 C65 H65B 104.0 . . ?
N64 C65 H65B 104.0 . . ?
H65A C65 H65B 105.5 . . ?
C65 C66 C67 134(4) . . ?
C65 C66 H66A 103.7 . . ?
C67 C66 H66A 103.7 . . ?
C65 C66 H66B 103.7 . . ?
C67 C66 H66B 103.7 . . ?
H66A C66 H66B 105.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O101 C102 C101 120.4(19) . 2_765 ?
O101 C102 C101 120.4(19) . . ?
C101 C102 C101 119(4) 2_765 . ?
O1 Cr1 O15 88.4(5) . . ?
O1 Cr1 F5 176.7(5) . . ?
O15 Cr1 F5 92.9(5) . . ?
O1 Cr1 O16 85.9(5) . . ?
O15 Cr1 O16 96.5(5) . . ?
F5 Cr1 O16 91.0(5) . . ?
O1 Cr1 O3 92.9(5) . . ?
O15 Cr1 O3 89.2(5) . . ?
F5 Cr1 O3 90.2(5) . . ?
O16 Cr1 O3 174.1(5) . . ?
O1 Cr1 F1 90.9(4) . . ?
O15 Cr1 F1 178.1(5) . . ?
F5 Cr1 F1 87.8(4) . . ?
O16 Cr1 F1 85.2(4) . . ?
O3 Cr1 F1 89.1(5) . . ?
F1 Cr2 O4 92.9(5) . . ?
F1 Cr2 F2 87.0(4) . . ?
O4 Cr2 F2 90.0(5) . . ?
F1 Cr2 O7 88.5(5) . . ?
O4 Cr2 O7 178.5(6) . . ?
F2 Cr2 O7 89.7(5) . . ?
F1 Cr2 O5 179.2(5) . . ?
O4 Cr2 O5 87.4(6) . . ?
F2 Cr2 O5 92.3(5) . . ?
O7 Cr2 O5 91.1(6) . . ?
F1 Cr2 O2 93.8(5) . . ?
O4 Cr2 O2 92.8(6) . . ?
F2 Cr2 O2 177.0(5) . . ?
O7 Cr2 O2 87.5(6) . . ?
O5 Cr2 O2 86.9(5) . . ?
F3 Cr3 F2 89.1(4) . . ?
F3 Cr3 O6 179.0(5) . . ?
F2 Cr3 O6 91.7(5) . . ?
F3 Cr3 O8 88.3(5) . . ?
F2 Cr3 O8 92.5(5) . . ?
O6 Cr3 O8 92.3(7) . . ?
F3 Cr3 O11 91.8(5) . . ?
F2 Cr3 O11 89.7(5) . . ?
O6 Cr3 O11 87.6(6) . . ?
O8 Cr3 O11 177.8(5) . . ?
F3 Cr3 O9 92.3(5) . . ?
F2 Cr3 O9 178.7(5) . . ?
O6 Cr3 O9 87.0(6) . . ?
O8 Cr3 O9 87.4(6) . . ?
O11 Cr3 O9 90.4(6) . . ?
F4 Cr4 O14 91.2(6) . . ?
F4 Cr4 O12 90.4(7) . . ?
O14 Cr4 O12 177.7(7) . . ?
F4 Cr4 O10 177.0(6) . . ?
O14 Cr4 O10 87.0(8) . . ?
O12 Cr4 O10 91.3(8) . . ?
F4 Cr4 F3 91.3(4) . . ?
O14 Cr4 F3 90.4(5) . . ?
O12 Cr4 F3 91.3(5) . . ?
O10 Cr4 F3 91.1(5) . . ?
F4 Cr4 O13 90.8(6) . . ?
O14 Cr4 O13 91.2(7) . . ?
O12 Cr4 O13 87.1(7) . . ?
O10 Cr4 O13 86.9(7) . . ?
F3 Cr4 O13 177.4(6) . . ?
Cr2 F1 Cr1 122.7(4) . . ?
Cr3 F2 Cr2 123.5(5) . . ?
Ni1 F5 Cr1 0.00(16) 6_556 6_556 ?
Ni1 F5 Cr1 120.9(6) 6_556 . ?
Cr1 F5 Cr1 120.9(6) 6_556 . ?
Cr3 F3 Cr4 123.8(4) . . ?
Cr4 F4 Cr4 124.8(7) . 6_556 ?
C46 N47 C46 118(2) . 6_556 ?
C46 N47 Ni2 121.0(12) . . ?
C46 N47 Ni2 121.0(12) 6_556 . ?
C65 N64 C63 133(3) . . ?
C65 N64 H64A 104.0 . . ?
C63 N64 H64A 104.0 . . ?
C65 N64 H64B 104.0 . . ?
C63 N64 H64B 104.0 . . ?
H64A N64 H64B 105.5 . . ?
N47 Ni2 O17 96.6(6) . . ?
N47 Ni2 O17 96.5(6) . 6_556 ?
O17 Ni2 O17 89.5(12) . 6_556 ?
N47 Ni2 O18 93.4(6) . 5_576 ?
O17 Ni2 O18 170.0(6) . 5_576 ?
O17 Ni2 O18 89.7(8) 6_556 5_576 ?
N47 Ni2 O18 93.4(6) . 2_575 ?
O17 Ni2 O18 89.7(8) . 2_575 ?
O17 Ni2 O18 170.0(6) 6_556 2_575 ?
O18 Ni2 O18 89.3(10) 5_576 2_575 ?
N47 Ni2 Ni2 175.9(6) . 5_576 ?
O17 Ni2 Ni2 86.4(5) . 5_576 ?
O17 Ni2 Ni2 86.4(5) 6_556 5_576 ?
O18 Ni2 Ni2 83.7(5) 5_576 5_576 ?
O18 Ni2 Ni2 83.7(5) 2_575 5_576 ?
C1 O1 Cr1 138.0(11) . . ?
C1 O2 Cr2 135.2(13) . . ?
C6 O3 Cr1 134.1(13) . . ?
C6 O4 Cr2 137.0(13) . . ?
C11 O5 Cr2 135.7(13) . . ?
C11 O6 Cr3 133.5(13) . . ?
C16 O7 Cr2 136.4(13) . . ?
C16 O8 Cr3 135.4(13) . . ?
C21 O9 Cr3 134.5(15) . . ?
C21 O10 Cr4 136.2(15) . . ?
C26 O11 Cr3 131.0(13) . . ?
C26 O12 Cr4 137.8(14) . . ?
C31 O13 Cr4 137.5(16) . . ?
C35 O14 Cr4 134.3(18) . . ?
C39 O15 Cr1 134.7(13) . . ?
C43 O16 Cr1 130.2(13) . . ?
C48 O17 Ni2 121.2(18) . . ?
C48 O18 Ni2 122.0(18) . 5_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N64 H64B F1 0.90 2.16 3.041(18) 167.1 6_556
N64 H64A F1 0.90 2.16 3.041(18) 167.1 .
C65 H65B F3 0.97 2.39 3.32(2) 161.3 .
C65 H65A F3 0.97 2.39 3.32(2) 161.3 6_556

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1424332'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-19T12:13:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Co2(O2C5H9)4]'
_chemical_formula_moiety         'C182 H314 Co2 Cr16 F16 N2 O72, 2(C6 H16 N)'
_chemical_formula_sum            'C194 H346 Co2 Cr14 F16 N4 Ni2 O72'
_chemical_formula_weight         5154.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   58.317(6)
_cell_length_b                   58.317(6)
_cell_length_c                   16.7336(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     56908(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     1.54178

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             21632
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4743
_exptl_absorpt_correction_T_max  0.7489

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.1776
_diffrn_reflns_number            36087
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.44
_diffrn_reflns_theta_max         43.45
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.407
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.407
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.407
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_number_total             10472
_reflns_number_gt                5683
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 6.5:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1201P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10472
_refine_ls_number_parameters     1378
_refine_ls_number_restraints     683
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.225
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
F F 0.0727 0.0534 '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'
Co Co -2.3653 3.6143 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.59415(4) 0.35737(4) 0.37082(13) 0.0333(7) Uani 0.5 d . .
Ni1 Ni 0.59415(4) 0.35737(4) 0.37082(13) 0.0333(7) Uani 0.5 d . .
Cr2 Cr 0.56241(4) 0.33784(4) 0.21588(15) 0.0414(8) Uani 1 d . .
Cr3 Cr 0.54746(4) 0.35847(4) 0.03290(15) 0.0455(8) Uani 1 d . .
Cr4 Cr 0.56759(4) 0.40108(4) -0.08623(13) 0.0361(8) Uani 1 d . .
Cr5 Cr 0.60111(4) 0.44753(4) -0.05666(13) 0.0280(7) Uani 1 d . .
Cr6 Cr 0.64396(4) 0.45943(4) 0.07194(13) 0.0325(8) Uani 1 d . .
Cr7 Cr 0.65222(4) 0.44294(4) 0.26409(13) 0.0383(8) Uani 1 d . .
Cr8 Cr 0.63629(4) 0.39791(4) 0.38048(13) 0.0374(8) Uani 0.5 d . .
Ni8 Ni 0.63629(4) 0.39791(4) 0.38048(13) 0.0374(8) Uani 0.5 d . .
C1 C 0.5564(3) 0.3249(3) 0.3866(14) 0.055(6) Uani 1 d . .
C2 C 0.5401(3) 0.3107(4) 0.4400(13) 0.089(6) Uani 1 d . .
C3 C 0.5494(4) 0.3079(4) 0.5197(14) 0.170(10) Uani 1 d . .
H3A H 0.5642 0.3 0.5165 0.256 Uiso 1 calc . .
H3B H 0.5388 0.2988 0.552 0.256 Uiso 1 calc . .
H3C H 0.5515 0.323 0.5443 0.256 Uiso 1 calc . .
C4 C 0.5170(3) 0.3209(4) 0.4398(15) 0.175(11) Uani 1 d . .
H4A H 0.5113 0.3218 0.3848 0.262 Uiso 1 calc . .
H4B H 0.5177 0.3364 0.4626 0.262 Uiso 1 calc . .
H4C H 0.5066 0.3114 0.4718 0.262 Uiso 1 calc . .
C5 C 0.5392(5) 0.2860(4) 0.4048(16) 0.188(11) Uani 1 d . .
H5A H 0.5334 0.2866 0.3499 0.283 Uiso 1 calc . .
H5B H 0.5291 0.2764 0.4375 0.283 Uiso 1 calc . .
H5C H 0.5547 0.2794 0.4046 0.283 Uiso 1 calc . .
C6 C 0.6073(3) 0.3189(3) 0.2610(11) 0.039(4) Uani 1 d . .
C7 C 0.6242(3) 0.3003(3) 0.2411(10) 0.053(4) Uani 1 d . .
C8 C 0.6452(3) 0.3024(3) 0.2902(11) 0.119(8) Uani 1 d . .
H8A H 0.6559 0.29 0.2763 0.178 Uiso 1 calc . .
H8B H 0.6411 0.3013 0.3469 0.178 Uiso 1 calc . .
H8C H 0.6525 0.3172 0.2798 0.178 Uiso 1 calc . .
C9 C 0.6125(4) 0.2774(3) 0.2659(14) 0.124(8) Uani 1 d . .
H9A H 0.5986 0.2751 0.234 0.185 Uiso 1 calc . .
H9B H 0.6085 0.278 0.3227 0.185 Uiso 1 calc . .
H9C H 0.6231 0.2646 0.2568 0.185 Uiso 1 calc . .
C10 C 0.6297(3) 0.2993(3) 0.1519(9) 0.093(7) Uani 1 d . .
H10A H 0.6155 0.2972 0.1216 0.139 Uiso 1 calc . .
H10B H 0.6401 0.2865 0.1413 0.139 Uiso 1 calc . .
H10C H 0.637 0.3137 0.1355 0.139 Uiso 1 calc . .
C11 C 0.5383(3) 0.3114(3) 0.0919(13) 0.047(5) Uani 1 d . .
C12 C 0.5275(4) 0.2885(3) 0.0699(14) 0.092(6) Uani 1 d . .
C13 C 0.5025(5) 0.2916(4) 0.086(3) 0.291(17) Uani 1 d . .
H13A H 0.4967 0.3046 0.0549 0.437 Uiso 1 calc . .
H13B H 0.5001 0.2945 0.143 0.437 Uiso 1 calc . .
H13C H 0.4942 0.2776 0.0705 0.437 Uiso 1 calc . .
C14 C 0.5303(7) 0.2847(5) -0.0182(17) 0.256(15) Uani 1 d . .
H14A H 0.5237 0.2978 -0.0474 0.384 Uiso 1 calc . .
H14B H 0.5223 0.2706 -0.0337 0.384 Uiso 1 calc . .
H14C H 0.5466 0.2834 -0.031 0.384 Uiso 1 calc . .
C15 C 0.5369(5) 0.2705(4) 0.108(2) 0.260(16) Uani 1 d . .
H15A H 0.5356 0.2726 0.1655 0.39 Uiso 1 calc . .
H15B H 0.5532 0.2694 0.0929 0.39 Uiso 1 calc . .
H15C H 0.529 0.2565 0.0918 0.39 Uiso 1 calc . .
C16 C 0.5210(3) 0.3664(3) 0.1801(12) 0.039(4) Uani 1 d . .
C17 C 0.5001(3) 0.3771(3) 0.2203(11) 0.050(4) Uani 1 d . .
C18 C 0.4890(3) 0.3949(3) 0.1665(11) 0.087(6) Uani 1 d . .
H18A H 0.4757 0.4016 0.1937 0.131 Uiso 1 calc . .
H18B H 0.4839 0.3876 0.1168 0.131 Uiso 1 calc . .
H18C H 0.5001 0.407 0.1541 0.131 Uiso 1 calc . .
C19 C 0.4836(3) 0.3574(3) 0.2376(10) 0.074(5) Uani 1 d . .
H19A H 0.4699 0.3634 0.2641 0.112 Uiso 1 calc . .
H19B H 0.4911 0.3462 0.2725 0.112 Uiso 1 calc . .
H19C H 0.4793 0.35 0.1873 0.112 Uiso 1 calc . .
C20 C 0.5071(3) 0.3884(3) 0.2993(11) 0.090(6) Uani 1 d . .
H20A H 0.4936 0.3952 0.3248 0.135 Uiso 1 calc . .
H20B H 0.5185 0.4004 0.2889 0.135 Uiso 1 calc . .
H20C H 0.5138 0.3768 0.3348 0.135 Uiso 1 calc . .
C21 C 0.5257(3) 0.3734(4) -0.1165(14) 0.069(6) Uani 1 d . .
C22 C 0.5062(4) 0.3696(4) -0.1763(14) 0.103(7) Uani 1 d . .
C23 C 0.4878(4) 0.3886(4) -0.1508(17) 0.161(10) Uani 1 d . .
H23A H 0.4826 0.3857 -0.096 0.242 Uiso 1 calc . .
H23B H 0.4746 0.388 -0.1871 0.242 Uiso 1 calc . .
H23C H 0.4948 0.4039 -0.1537 0.242 Uiso 1 calc . .
C24 C 0.4945(3) 0.3471(3) -0.1588(14) 0.133(9) Uani 1 d . .
H24A H 0.4918 0.3457 -0.1012 0.2 Uiso 1 calc . .
H24B H 0.5044 0.3344 -0.1765 0.2 Uiso 1 calc . .
H24C H 0.4799 0.3464 -0.1873 0.2 Uiso 1 calc . .
C25 C 0.5124(4) 0.3753(5) -0.2569(14) 0.212(13) Uani 1 d . .
H25A H 0.4992 0.3728 -0.2921 0.318 Uiso 1 calc . .
H25B H 0.5251 0.3656 -0.2741 0.318 Uiso 1 calc . .
H25C H 0.517 0.3914 -0.2595 0.318 Uiso 1 calc . .
C26 C 0.5845(3) 0.3536(3) -0.0895(10) 0.038(4) Uani 1 d . .
C27 C 0.6004(4) 0.3363(3) -0.1264(11) 0.071(5) Uani 1 d . .
C28 C 0.6105(4) 0.3212(3) -0.0592(13) 0.137(8) Uani 1 d . .
H28A H 0.5981 0.3133 -0.0309 0.205 Uiso 1 calc . .
H28B H 0.619 0.3309 -0.0216 0.205 Uiso 1 calc . .
H28C H 0.6209 0.3098 -0.0825 0.205 Uiso 1 calc . .
C29 C 0.5860(3) 0.3235(4) -0.1854(13) 0.135(9) Uani 1 d . .
H29A H 0.5733 0.3159 -0.1575 0.202 Uiso 1 calc . .
H29B H 0.5954 0.3119 -0.2125 0.202 Uiso 1 calc . .
H29C H 0.5798 0.3343 -0.2249 0.202 Uiso 1 calc . .
C30 C 0.6202(3) 0.3476(3) -0.1702(12) 0.104(7) Uani 1 d . .
H30A H 0.6301 0.3357 -0.1934 0.157 Uiso 1 calc . .
H30B H 0.6291 0.3569 -0.1326 0.157 Uiso 1 calc . .
H30C H 0.6142 0.3574 -0.2129 0.157 Uiso 1 calc . .
C31 C 0.5829(3) 0.4334(3) -0.2112(9) 0.035(4) Uani 1 d . .
C32 C 0.5828(3) 0.4374(3) -0.3010(8) 0.043(4) Uani 1 d . .
C33 C 0.5573(3) 0.4376(3) -0.3279(9) 0.068(5) Uani 1 d . .
H33A H 0.5565 0.4403 -0.3856 0.103 Uiso 1 calc . .
H33B H 0.5491 0.4498 -0.2998 0.103 Uiso 1 calc . .
H33C H 0.5503 0.4228 -0.3152 0.103 Uiso 1 calc . .
C34 C 0.5956(3) 0.4186(3) -0.3448(8) 0.068(5) Uani 1 d . .
H34A H 0.5955 0.4218 -0.4023 0.102 Uiso 1 calc . .
H34B H 0.5882 0.4038 -0.3346 0.102 Uiso 1 calc . .
H34C H 0.6115 0.4181 -0.3258 0.102 Uiso 1 calc . .
C35 C 0.5934(3) 0.4609(3) -0.3178(9) 0.076(6) Uani 1 d . .
H35A H 0.5935 0.4637 -0.3756 0.114 Uiso 1 calc . .
H35B H 0.6091 0.4613 -0.2973 0.114 Uiso 1 calc . .
H35C H 0.5842 0.4728 -0.2914 0.114 Uiso 1 calc . .
C36 C 0.5521(3) 0.4474(3) -0.0343(10) 0.038(4) Uani 1 d . .
C37 C 0.5299(3) 0.4621(3) -0.0209(10) 0.048(4) Uani 1 d . .
C38 C 0.5120(3) 0.4479(4) 0.0240(14) 0.136(8) Uani 1 d . .
H38A H 0.5082 0.4342 -0.0072 0.203 Uiso 1 calc . .
H38B H 0.4981 0.4571 0.0318 0.203 Uiso 1 calc . .
H38C H 0.5182 0.4433 0.0761 0.203 Uiso 1 calc . .
C39 C 0.5228(4) 0.4689(4) -0.1039(11) 0.161(11) Uani 1 d . .
H39A H 0.5348 0.4784 -0.128 0.242 Uiso 1 calc . .
H39B H 0.5084 0.4775 -0.1015 0.242 Uiso 1 calc . .
H39C H 0.5206 0.4551 -0.1364 0.242 Uiso 1 calc . .
C40 C 0.5346(3) 0.4824(3) 0.0304(13) 0.112(7) Uani 1 d . .
H40A H 0.546 0.4922 0.0045 0.168 Uiso 1 calc . .
H40B H 0.5405 0.4773 0.0823 0.168 Uiso 1 calc . .
H40C H 0.5204 0.4911 0.0383 0.168 Uiso 1 calc . .
C41 C 0.6276(4) 0.4902(3) -0.0542(11) 0.047(5) Uani 1 d . .
C42 C 0.6304(4) 0.5135(3) -0.0941(12) 0.080(5) Uani 1 d . .
C43 C 0.6461(5) 0.5280(3) -0.0518(14) 0.180(10) Uani 1 d . .
H43A H 0.6404 0.5305 0.0026 0.27 Uiso 1 calc . .
H43B H 0.6473 0.5427 -0.0795 0.27 Uiso 1 calc . .
H43C H 0.6612 0.5207 -0.0496 0.27 Uiso 1 calc . .
C44 C 0.6068(5) 0.5257(4) -0.0888(18) 0.180(9) Uani 1 d . .
H44A H 0.6025 0.5276 -0.0326 0.269 Uiso 1 calc . .
H44B H 0.5952 0.5165 -0.1164 0.269 Uiso 1 calc . .
H44C H 0.6079 0.5408 -0.1142 0.269 Uiso 1 calc . .
C45 C 0.6246(6) 0.5142(5) -0.1784(15) 0.174(8) Uani 1 d . .
H45A H 0.6116 0.504 -0.1886 0.261 Uiso 1 calc . .
H45B H 0.6378 0.5091 -0.2101 0.261 Uiso 1 calc . .
H45C H 0.6205 0.5299 -0.1934 0.261 Uiso 1 calc . .
C46 C 0.6506(3) 0.4339(2) -0.0729(11) 0.036(4) Uani 1 d . .
C47 C 0.6673(3) 0.4234(3) -0.1343(9) 0.049(4) Uani 1 d . .
C48 C 0.6549(3) 0.4109(4) -0.2010(12) 0.143(9) Uani 1 d . .
H48A H 0.6468 0.3976 -0.1788 0.214 Uiso 1 calc . .
H48B H 0.666 0.4057 -0.241 0.214 Uiso 1 calc . .
H48C H 0.6438 0.4213 -0.2262 0.214 Uiso 1 calc . .
C49 C 0.6797(3) 0.4436(3) -0.1736(11) 0.104(7) Uani 1 d . .
H49A H 0.6907 0.4379 -0.213 0.157 Uiso 1 calc . .
H49B H 0.6878 0.4525 -0.1327 0.157 Uiso 1 calc . .
H49C H 0.6684 0.4535 -0.2002 0.157 Uiso 1 calc . .
C50 C 0.6845(3) 0.4080(3) -0.0917(11) 0.111(7) Uani 1 d . .
H50A H 0.6764 0.395 -0.0677 0.167 Uiso 1 calc . .
H50B H 0.6923 0.4167 -0.0498 0.167 Uiso 1 calc . .
H50C H 0.6958 0.4023 -0.1303 0.167 Uiso 1 calc . .
C51 C 0.6828(3) 0.4740(3) 0.1713(13) 0.045(5) Uani 1 d . .
C52 C 0.7033(3) 0.4900(3) 0.1744(11) 0.065(5) Uani 1 d . .
C53 C 0.7222(3) 0.4767(4) 0.2172(16) 0.162(10) Uani 1 d . .
H53A H 0.7277 0.4642 0.1827 0.242 Uiso 1 calc . .
H53B H 0.7162 0.4703 0.267 0.242 Uiso 1 calc . .
H53C H 0.735 0.487 0.2294 0.242 Uiso 1 calc . .
C54 C 0.6960(4) 0.5091(4) 0.2323(14) 0.152(9) Uani 1 d . .
H54A H 0.7083 0.5204 0.2371 0.228 Uiso 1 calc . .
H54B H 0.6928 0.5024 0.2849 0.228 Uiso 1 calc . .
H54C H 0.6821 0.5166 0.2119 0.228 Uiso 1 calc . .
C55 C 0.7093(3) 0.5009(3) 0.0965(12) 0.100(7) Uani 1 d . .
H55A H 0.7139 0.489 0.0584 0.15 Uiso 1 calc . .
H55B H 0.722 0.5116 0.1042 0.15 Uiso 1 calc . .
H55C H 0.6959 0.5091 0.0756 0.15 Uiso 1 calc . .
C56 C 0.6219(3) 0.4818(3) 0.2135(11) 0.039(4) Uani 1 d . .
C57 C 0.6060(3) 0.5000(3) 0.2370(10) 0.052(5) Uani 1 d . .
C58 C 0.5880(3) 0.5026(3) 0.1723(11) 0.098(7) Uani 1 d . .
H58A H 0.5773 0.5149 0.187 0.148 Uiso 1 calc . .
H58B H 0.5795 0.4882 0.1667 0.148 Uiso 1 calc . .
H58C H 0.5954 0.5064 0.1215 0.148 Uiso 1 calc . .
C59 C 0.6196(4) 0.5222(3) 0.2421(12) 0.110(7) Uani 1 d . .
H59A H 0.6093 0.5348 0.2562 0.165 Uiso 1 calc . .
H59B H 0.6267 0.5254 0.1903 0.165 Uiso 1 calc . .
H59C H 0.6315 0.5207 0.2831 0.165 Uiso 1 calc . .
C60 C 0.5955(3) 0.4953(3) 0.3188(10) 0.095(7) Uani 1 d . .
H60A H 0.5848 0.5076 0.3326 0.142 Uiso 1 calc . .
H60B H 0.6077 0.4945 0.3591 0.142 Uiso 1 calc . .
H60C H 0.5873 0.4806 0.3173 0.142 Uiso 1 calc . .
C61 C 0.6600(3) 0.4399(4) 0.4364(11) 0.050(5) Uani 1 d . .
C62 C 0.6691(3) 0.4530(3) 0.5099(10) 0.070(5) Uani 1 d . .
C63 C 0.6482(4) 0.4640(4) 0.5509(13) 0.145(9) Uani 1 d . .
H63A H 0.6376 0.452 0.5684 0.217 Uiso 1 calc . .
H63B H 0.6404 0.4742 0.5131 0.217 Uiso 1 calc . .
H63C H 0.6533 0.4729 0.5973 0.217 Uiso 1 calc . .
C64 C 0.6793(4) 0.4367(3) 0.5697(11) 0.153(10) Uani 1 d . .
H64A H 0.6681 0.4247 0.5823 0.229 Uiso 1 calc . .
H64B H 0.6832 0.4451 0.6185 0.229 Uiso 1 calc . .
H64C H 0.6932 0.4298 0.5472 0.229 Uiso 1 calc . .
C65 C 0.6838(4) 0.4729(4) 0.4872(11) 0.139(9) Uani 1 d . .
H65A H 0.689 0.4808 0.5355 0.208 Uiso 1 calc . .
H65B H 0.675 0.4835 0.4538 0.208 Uiso 1 calc . .
H65C H 0.6972 0.4674 0.4572 0.208 Uiso 1 calc . .
C66 C 0.6789(3) 0.3997(4) 0.2853(10) 0.044(5) Uani 1 d . .
C67 C 0.7020(3) 0.3876(3) 0.2709(11) 0.064(5) Uani 1 d . .
C68 C 0.6986(3) 0.3634(3) 0.2449(15) 0.123(8) Uani 1 d . .
H68A H 0.6899 0.3632 0.1948 0.185 Uiso 1 calc . .
H68B H 0.6901 0.3551 0.2861 0.185 Uiso 1 calc . .
H68C H 0.7135 0.3561 0.2365 0.185 Uiso 1 calc . .
C69 C 0.7157(3) 0.3891(5) 0.3471(12) 0.157(10) Uani 1 d . .
H69A H 0.7182 0.4053 0.3609 0.236 Uiso 1 calc . .
H69B H 0.7306 0.3816 0.3395 0.236 Uiso 1 calc . .
H69C H 0.7074 0.3815 0.3903 0.236 Uiso 1 calc . .
C70 C 0.7147(3) 0.4004(3) 0.2029(11) 0.100(7) Uani 1 d . .
H70A H 0.706 0.3988 0.1531 0.15 Uiso 1 calc . .
H70B H 0.73 0.3937 0.1957 0.15 Uiso 1 calc . .
H70C H 0.7161 0.4166 0.2167 0.15 Uiso 1 calc . .
C71 C 0.6304(3) 0.3588(3) 0.4939(9) 0.030(4) Uani 1 d . .
C72 C 0.6424(3) 0.3475(3) 0.5649(9) 0.047(4) Uani 1 d . .
C73 C 0.6251(3) 0.3310(3) 0.6031(9) 0.082(6) Uani 1 d . .
H73A H 0.6322 0.3234 0.6492 0.123 Uiso 1 calc . .
H73B H 0.6205 0.3194 0.5638 0.123 Uiso 1 calc . .
H73C H 0.6116 0.3396 0.6205 0.123 Uiso 1 calc . .
C74 C 0.6505(3) 0.3651(3) 0.6271(9) 0.081(6) Uani 1 d . .
H74A H 0.658 0.3571 0.6714 0.121 Uiso 1 calc . .
H74B H 0.6373 0.3737 0.6474 0.121 Uiso 1 calc . .
H74C H 0.6613 0.3757 0.6021 0.121 Uiso 1 calc . .
C75 C 0.6636(3) 0.3339(3) 0.5338(11) 0.111(7) Uani 1 d . .
H75A H 0.6715 0.3267 0.579 0.166 Uiso 1 calc . .
H75B H 0.6741 0.3445 0.5068 0.166 Uiso 1 calc . .
H75C H 0.6586 0.3221 0.4962 0.166 Uiso 1 calc . .
C76 C 0.5870(3) 0.4047(3) 0.4279(9) 0.032(4) Uani 1 d . .
C77 C 0.5708(3) 0.4244(3) 0.4428(8) 0.030(4) Uani 1 d . .
C78 C 0.5476(3) 0.4201(3) 0.4471(8) 0.035(4) Uani 1 d . .
H78 H 0.542 0.4049 0.4419 0.041 Uiso 1 calc . .
C79 C 0.5327(3) 0.4380(3) 0.4589(8) 0.044(4) Uani 1 d . .
H79 H 0.5167 0.4349 0.4622 0.052 Uiso 1 calc . .
C81 C 0.5626(3) 0.4638(3) 0.4625(9) 0.045(5) Uani 1 d . .
H81 H 0.5679 0.4791 0.4692 0.054 Uiso 1 calc . .
C82 C 0.5784(3) 0.4466(3) 0.4499(8) 0.036(4) Uani 1 d . .
H82 H 0.5943 0.4501 0.4461 0.043 Uiso 1 calc . .
C91 C 0.5538(3) 0.4388(3) 0.2252(10) 0.073(6) Uani 1 d . .
H91A H 0.5444 0.4391 0.2737 0.109 Uiso 1 calc . .
H91B H 0.5439 0.4371 0.1783 0.109 Uiso 1 calc . .
H91C H 0.5625 0.4531 0.221 0.109 Uiso 1 calc . .
C92 C 0.5693(4) 0.4198(4) 0.2287(12) 0.113(8) Uani 1 d . .
H92A H 0.5597 0.406 0.2375 0.136 Uiso 1 calc . .
H92B H 0.5784 0.4219 0.2781 0.136 Uiso 1 calc . .
C93 C 0.5854(3) 0.4137(3) 0.1671(9) 0.055(5) Uani 1 d . .
H93A H 0.5765 0.4108 0.118 0.066 Uiso 1 calc . .
H93B H 0.5949 0.4275 0.1566 0.066 Uiso 1 calc . .
C95 C 0.6169(3) 0.3895(3) 0.1149(9) 0.056(5) Uani 1 d . .
H95A H 0.6266 0.4032 0.1051 0.068 Uiso 1 calc . .
H95B H 0.6082 0.3866 0.0651 0.068 Uiso 1 calc . .
C96 C 0.6323(3) 0.3700(3) 0.1267(11) 0.094(7) Uani 1 d . .
H96A H 0.6228 0.3559 0.1299 0.113 Uiso 1 calc . .
H96B H 0.64 0.3719 0.179 0.113 Uiso 1 calc . .
C97 C 0.6504(3) 0.3664(3) 0.0643(10) 0.093(6) Uani 1 d . .
H97A H 0.6597 0.3531 0.0787 0.139 Uiso 1 calc . .
H97B H 0.6601 0.38 0.0611 0.139 Uiso 1 calc . .
H97C H 0.643 0.3637 0.0125 0.139 Uiso 1 calc . .
C101 C 0.4743(3) 0.4820(3) 0.3901(10) 0.049(5) Uani 1 d . .
C102 C 0.4611(3) 0.4705(3) 0.3217(11) 0.061(5) Uani 1 d . .
C103 C 0.4607(5) 0.4861(4) 0.2562(13) 0.194(12) Uani 1 d . .
H10D H 0.4553 0.5011 0.2745 0.29 Uiso 1 calc . .
H10E H 0.4504 0.4803 0.2147 0.29 Uiso 1 calc . .
H10F H 0.4762 0.4877 0.2342 0.29 Uiso 1 calc . .
C104 C 0.4683(4) 0.4481(4) 0.3030(16) 0.185(12) Uani 1 d . .
H10G H 0.468 0.4386 0.3514 0.277 Uiso 1 calc . .
H10H H 0.4839 0.4485 0.2815 0.277 Uiso 1 calc . .
H10I H 0.4579 0.4415 0.263 0.277 Uiso 1 calc . .
C105 C 0.4357(4) 0.4706(5) 0.3429(17) 0.184(11) Uani 1 d . .
H10J H 0.4307 0.4864 0.3536 0.276 Uiso 1 calc . .
H10K H 0.4332 0.4612 0.3906 0.276 Uiso 1 calc . .
H10L H 0.4268 0.4643 0.2981 0.276 Uiso 1 calc . .
C106 C 0.5181(3) 0.5271(3) 0.3940(10) 0.047(5) Uani 1 d . .
C107 C 0.5280(3) 0.5425(3) 0.3326(11) 0.062(5) Uani 1 d . .
C108 C 0.5135(3) 0.5634(3) 0.3186(13) 0.106(7) Uani 1 d . .
H10M H 0.5206 0.573 0.2776 0.159 Uiso 1 calc . .
H10N H 0.5121 0.5721 0.3685 0.159 Uiso 1 calc . .
H10O H 0.4982 0.5587 0.3008 0.159 Uiso 1 calc . .
C109 C 0.5520(3) 0.5499(3) 0.3595(12) 0.098(6) Uani 1 d . .
H10P H 0.5587 0.5601 0.3191 0.147 Uiso 1 calc . .
H10Q H 0.5617 0.5364 0.3661 0.147 Uiso 1 calc . .
H10R H 0.5508 0.5581 0.4105 0.147 Uiso 1 calc . .
C110 C 0.5301(3) 0.5289(4) 0.2527(11) 0.113(7) Uani 1 d . .
H11A H 0.5366 0.5388 0.2114 0.17 Uiso 1 calc . .
H11B H 0.5148 0.5237 0.2358 0.17 Uiso 1 calc . .
H11C H 0.5401 0.5156 0.2606 0.17 Uiso 1 calc . .
Co1 Co 0.51678(4) 0.48577(4) 0.48624(14) 0.0483(8) Uani 1 d . .
F1 F 0.57589(11) 0.36254(11) 0.2713(4) 0.033(2) Uani 1 d . .
F2 F 0.56947(11) 0.35411(11) 0.1173(4) 0.037(2) Uani 1 d . .
F3 F 0.55961(11) 0.38875(11) 0.0159(4) 0.031(2) Uani 1 d . .
F4 F 0.59402(11) 0.41575(11) -0.0396(4) 0.0235(19) Uani 1 d . .
F5 F 0.61353(11) 0.44847(11) 0.0482(3) 0.026(2) Uani 1 d . .
F6 F 0.64569(11) 0.43643(11) 0.1533(4) 0.032(2) Uani 1 d . .
F7 F 0.62996(12) 0.42051(12) 0.2950(4) 0.037(2) Uani 1 d . .
F8 F 0.61795(12) 0.37665(11) 0.3192(4) 0.034(2) Uani 1 d . .
N80 N 0.5399(2) 0.4597(2) 0.4658(6) 0.034(3) Uani 1 d . .
N94 N 0.6005(2) 0.3956(3) 0.1761(8) 0.069(5) Uani 1 d . .
H94A H 0.591 0.3818 0.1862 0.082 Uiso 1 calc . .
H94B H 0.6093 0.3985 0.2256 0.082 Uiso 1 calc . .
O1 O 0.56928(19) 0.33891(18) 0.4186(6) 0.046(3) Uani 1 d . .
O2 O 0.55416(18) 0.32101(18) 0.3108(8) 0.063(4) Uani 1 d . .
O3 O 0.60895(15) 0.32929(15) 0.3235(6) 0.035(3) Uani 1 d . .
O4 O 0.59183(18) 0.32235(16) 0.2060(7) 0.050(3) Uani 1 d . .
O5 O 0.54892(18) 0.31232(17) 0.1556(7) 0.060(4) Uani 1 d . .
O6 O 0.5346(2) 0.3276(2) 0.0463(7) 0.065(4) Uani 1 d . .
O7 O 0.53231(16) 0.3534(2) 0.2223(6) 0.055(3) Uani 1 d . .
O8 O 0.52529(16) 0.37128(17) 0.1092(7) 0.050(3) Uani 1 d . .
O9 O 0.52505(19) 0.3631(2) -0.0507(7) 0.071(4) Uani 1 d . .
O10 O 0.54124(19) 0.38684(18) -0.1370(6) 0.055(3) Uani 1 d . .
O11 O 0.5695(2) 0.34613(17) -0.0439(6) 0.060(4) Uani 1 d . .
O12 O 0.58645(16) 0.37399(19) -0.1083(5) 0.041(3) Uani 1 d . .
O13 O 0.57571(17) 0.41291(18) -0.1912(5) 0.047(3) Uani 1 d . .
O14 O 0.58944(16) 0.44810(17) -0.1636(5) 0.034(3) Uani 1 d . .
O15 O 0.54857(16) 0.42791(19) -0.0635(6) 0.047(3) Uani 1 d . .
O16 O 0.57090(17) 0.45624(16) -0.0159(5) 0.033(3) Uani 1 d . .
O17 O 0.60857(18) 0.47990(15) -0.0719(5) 0.036(3) Uani 1 d . .
O18 O 0.64264(18) 0.48303(17) -0.0114(5) 0.039(3) Uani 1 d . .
O19 O 0.63086(18) 0.43816(15) -0.1022(5) 0.029(3) Uani 1 d . .
O20 O 0.65751(15) 0.43819(16) -0.0043(6) 0.036(3) Uani 1 d . .
O21 O 0.67475(15) 0.47057(16) 0.1002(6) 0.039(3) Uani 1 d . .
O22 O 0.67440(18) 0.46632(17) 0.2323(6) 0.051(3) Uani 1 d . .
O23 O 0.63030(16) 0.48185(15) 0.1426(6) 0.036(3) Uani 1 d . .
O24 O 0.62725(16) 0.46647(17) 0.2640(6) 0.043(3) Uani 1 d . .
O25 O 0.65851(18) 0.45187(17) 0.3732(6) 0.053(3) Uani 1 d . .
O26 O 0.65457(17) 0.4198(2) 0.4455(6) 0.045(3) Uani 1 d . .
O27 O 0.67657(16) 0.4204(2) 0.2633(6) 0.045(3) Uani 1 d . .
O28 O 0.66425(19) 0.38815(17) 0.3223(6) 0.049(3) Uani 1 d . .
O29 O 0.64258(17) 0.37498(18) 0.4630(6) 0.046(3) Uani 1 d . .
O30 O 0.61183(18) 0.35244(15) 0.4694(5) 0.034(3) Uani 1 d . .
O31 O 0.60806(18) 0.41021(15) 0.4334(5) 0.033(3) Uani 1 d . .
O32 O 0.57893(16) 0.38566(18) 0.4122(5) 0.035(3) Uani 1 d . .
O33 O 0.49441(19) 0.47377(17) 0.4035(6) 0.057(3) Uani 1 d . .
O34 O 0.53419(18) 0.50161(19) 0.5736(6) 0.058(4) Uani 1 d . .
O35 O 0.52876(19) 0.50829(19) 0.4072(6) 0.064(3) Uani 1 d . .
O36 O 0.49992(19) 0.46728(18) 0.5691(7) 0.061(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O30 1.967(10) . ?
Cr1 O1 1.976(10) . ?
Cr1 F8 1.984(7) . ?
Cr1 F1 1.999(7) . ?
Cr1 O32 1.997(10) . ?
Cr1 O3 2.014(10) . ?
Cr2 F1 1.885(7) . ?
Cr2 O2 1.928(11) . ?
Cr2 F2 1.948(7) . ?
Cr2 O4 1.946(10) . ?
Cr2 O5 1.963(12) . ?
Cr2 O7 1.978(10) . ?
Cr3 F2 1.925(7) . ?
Cr3 F3 1.924(7) . ?
Cr3 O9 1.933(12) . ?
Cr3 O8 1.964(11) . ?
Cr3 O11 1.954(11) . ?
Cr3 O6 1.961(11) . ?
Cr4 F3 1.911(7) . ?
Cr4 F4 1.928(7) . ?
Cr4 O13 1.945(10) . ?
Cr4 O10 1.942(11) . ?
Cr4 O12 1.960(10) . ?
Cr4 O15 1.955(11) . ?
Cr5 F5 1.899(6) . ?
Cr5 O14 1.915(9) . ?
Cr5 F4 1.920(7) . ?
Cr5 O17 1.954(9) . ?
Cr5 O16 1.957(9) . ?
Cr5 O19 1.972(10) . ?
Cr6 F6 1.914(7) . ?
Cr6 F5 1.928(7) . ?
Cr6 O23 1.935(10) . ?
Cr6 O20 1.946(10) . ?
Cr6 O18 1.961(10) . ?
Cr6 O21 1.967(10) . ?
Cr7 F7 1.914(7) . ?
Cr7 O25 1.933(10) . ?
Cr7 F6 1.931(7) . ?
Cr7 O27 1.936(11) . ?
Cr7 O22 1.953(11) . ?
Cr7 O24 2.001(10) . ?
Cr8 F8 1.932(7) . ?
Cr8 O29 1.957(10) . ?
Cr8 F7 1.980(7) . ?
Cr8 O28 1.983(11) . ?
Cr8 O26 1.989(11) . ?
Cr8 O31 2.002(10) . ?
C1 O1 1.23(2) . ?
C1 O2 1.30(2) . ?
C1 C2 1.54(2) . ?
C2 C3 1.45(3) . ?
C2 C4 1.48(2) . ?
C2 C5 1.56(3) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 O3 1.213(17) . ?
C6 O4 1.303(18) . ?
C6 C7 1.50(2) . ?
C7 C8 1.48(2) . ?
C7 C10 1.53(2) . ?
C7 C9 1.56(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O5 1.234(19) . ?
C11 O6 1.235(18) . ?
C11 C12 1.52(2) . ?
C12 C15 1.34(2) . ?
C12 C13 1.49(3) . ?
C12 C14 1.50(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O8 1.247(17) . ?
C16 O7 1.231(17) . ?
C16 C17 1.52(2) . ?
C17 C18 1.519(19) . ?
C17 C19 1.527(19) . ?
C17 C20 1.53(2) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O9 1.26(2) . ?
C21 O10 1.25(2) . ?
C21 C22 1.53(3) . ?
C22 C25 1.43(3) . ?
C22 C24 1.51(2) . ?
C22 C23 1.60(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O12 1.236(17) . ?
C26 O11 1.243(17) . ?
C26 C27 1.50(2) . ?
C27 C29 1.50(2) . ?
C27 C30 1.52(2) . ?
C27 C28 1.55(2) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O14 1.232(17) . ?
C31 O13 1.308(17) . ?
C31 C32 1.52(2) . ?
C32 C35 1.527(19) . ?
C32 C34 1.517(19) . ?
C32 C33 1.553(19) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O16 1.250(18) . ?
C36 O15 1.256(18) . ?
C36 C37 1.57(2) . ?
C37 C40 1.49(2) . ?
C37 C39 1.50(2) . ?
C37 C38 1.53(2) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O18 1.208(18) . ?
C41 O17 1.295(18) . ?
C41 C42 1.52(2) . ?
C42 C45 1.45(3) . ?
C42 C43 1.43(2) . ?
C42 C44 1.55(3) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.94(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O20 1.243(18) . ?
C46 O19 1.273(17) . ?
C46 C47 1.54(2) . ?
C47 C50 1.52(2) . ?
C47 C49 1.53(2) . ?
C47 C48 1.52(2) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 O22 1.218(18) . ?
C51 O21 1.295(18) . ?
C51 C52 1.52(2) . ?
C52 C55 1.49(2) . ?
C52 C53 1.53(2) . ?
C52 C54 1.54(2) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O24 1.269(16) . ?
C56 O23 1.282(17) . ?
C56 C57 1.46(2) . ?
C57 C58 1.52(2) . ?
C57 C60 1.53(2) . ?
C57 C59 1.52(2) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O26 1.219(19) . ?
C61 O25 1.272(19) . ?
C61 C62 1.54(2) . ?
C62 C65 1.49(2) . ?
C62 C64 1.50(2) . ?
C62 C63 1.54(2) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O28 1.250(19) . ?
C66 O27 1.269(18) . ?
C66 C67 1.54(2) . ?
C67 C68 1.49(2) . ?
C67 C69 1.51(2) . ?
C67 C70 1.55(2) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O30 1.214(17) . ?
C71 O29 1.289(16) . ?
C71 C72 1.53(2) . ?
C72 C74 1.538(19) . ?
C72 C73 1.532(19) . ?
C72 C75 1.56(2) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O32 1.234(17) . ?
C76 O31 1.270(16) . ?
C76 C77 1.51(2) . ?
C77 C82 1.372(18) . ?
C77 C78 1.380(18) . ?
C78 C79 1.373(18) . ?
C78 H78 0.95 . ?
C79 N80 1.336(16) . ?
C79 H79 0.95 . ?
C81 N80 1.347(17) . ?
C81 C82 1.379(18) . ?
C81 H81 0.95 . ?
C82 H82 0.95 . ?
C91 C92 1.43(2) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.44(2) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 N94 1.382(17) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C95 N94 1.448(17) . ?
C95 C96 1.46(2) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.50(2) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C101 O34 1.233(18) 9_666 ?
C101 O33 1.290(18) . ?
C101 C102 1.53(2) . ?
C102 C104 1.41(2) . ?
C102 C103 1.43(2) . ?
C102 C105 1.53(2) . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C104 H10G 0.98 . ?
C104 H10H 0.98 . ?
C104 H10I 0.98 . ?
C105 H10J 0.98 . ?
C105 H10K 0.98 . ?
C105 H10L 0.98 . ?
C106 O36 1.262(18) 9_666 ?
C106 O35 1.278(17) . ?
C106 C107 1.48(2) . ?
C107 C108 1.50(2) . ?
C107 C109 1.53(2) . ?
C107 C110 1.56(2) . ?
C108 H10M 0.98 . ?
C108 H10N 0.98 . ?
C108 H10O 0.98 . ?
C109 H10P 0.98 . ?
C109 H10Q 0.98 . ?
C109 H10R 0.98 . ?
C110 H11A 0.98 . ?
C110 H11B 0.98 . ?
C110 H11C 0.98 . ?
Co1 O35 1.990(11) . ?
Co1 O36 2.012(11) . ?
Co1 O34 2.005(10) . ?
Co1 O33 2.026(10) . ?
Co1 N80 2.061(11) . ?
Co1 Co1 2.607(5) 9_666 ?
N94 H94A 0.99 . ?
N94 H94B 0.99 . ?
O34 C101 1.233(18) 9_666 ?
O36 C106 1.262(18) 9_666 ?

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
O30 Cr1 O1 88.0(4) . . ?
O30 Cr1 F8 94.6(4) . . ?
O1 Cr1 F8 177.1(4) . . ?
O30 Cr1 F1 179.4(4) . . ?
O1 Cr1 F1 91.6(4) . . ?
F8 Cr1 F1 85.7(3) . . ?
O30 Cr1 O32 93.6(4) . . ?
O1 Cr1 O32 89.1(4) . . ?
F8 Cr1 O32 89.6(4) . . ?
F1 Cr1 O32 85.8(3) . . ?
O30 Cr1 O3 89.2(4) . . ?
O1 Cr1 O3 91.8(4) . . ?
F8 Cr1 O3 89.4(3) . . ?
F1 Cr1 O3 91.3(3) . . ?
O32 Cr1 O3 177.1(4) . . ?
F1 Cr2 O2 95.0(4) . . ?
F1 Cr2 F2 87.5(3) . . ?
O2 Cr2 F2 177.1(4) . . ?
F1 Cr2 O4 91.7(4) . . ?
O2 Cr2 O4 93.1(5) . . ?
F2 Cr2 O4 88.2(4) . . ?
F1 Cr2 O5 178.4(4) . . ?
O2 Cr2 O5 86.4(5) . . ?
F2 Cr2 O5 91.1(4) . . ?
O4 Cr2 O5 87.6(5) . . ?
F1 Cr2 O7 89.6(4) . . ?
O2 Cr2 O7 88.1(5) . . ?
F2 Cr2 O7 90.6(4) . . ?
O4 Cr2 O7 178.2(5) . . ?
O5 Cr2 O7 91.1(5) . . ?
F2 Cr3 F3 89.1(3) . . ?
F2 Cr3 O9 179.2(5) . . ?
F3 Cr3 O9 90.9(4) . . ?
F2 Cr3 O8 90.7(4) . . ?
F3 Cr3 O8 89.4(4) . . ?
O9 Cr3 O8 88.4(5) . . ?
F2 Cr3 O11 89.7(4) . . ?
F3 Cr3 O11 89.9(4) . . ?
O9 Cr3 O11 91.1(5) . . ?
O8 Cr3 O11 179.2(5) . . ?
F2 Cr3 O6 92.8(4) . . ?
F3 Cr3 O6 177.9(4) . . ?
O9 Cr3 O6 87.2(5) . . ?
O8 Cr3 O6 91.3(5) . . ?
O11 Cr3 O6 89.3(5) . . ?
F3 Cr4 F4 90.0(3) . . ?
F3 Cr4 O13 178.7(4) . . ?
F4 Cr4 O13 90.8(4) . . ?
F3 Cr4 O10 92.1(4) . . ?
F4 Cr4 O10 177.9(4) . . ?
O13 Cr4 O10 87.1(4) . . ?
F3 Cr4 O12 90.1(4) . . ?
F4 Cr4 O12 89.2(3) . . ?
O13 Cr4 O12 88.8(4) . . ?
O10 Cr4 O12 91.0(4) . . ?
F3 Cr4 O15 89.4(4) . . ?
F4 Cr4 O15 91.1(4) . . ?
O13 Cr4 O15 91.7(4) . . ?
O10 Cr4 O15 88.8(4) . . ?
O12 Cr4 O15 179.4(5) . . ?
F5 Cr5 O14 176.9(4) . . ?
F5 Cr5 F4 88.4(3) . . ?
O14 Cr5 F4 94.6(4) . . ?
F5 Cr5 O17 90.5(4) . . ?
O14 Cr5 O17 86.6(4) . . ?
F4 Cr5 O17 178.9(4) . . ?
F5 Cr5 O16 90.8(4) . . ?
O14 Cr5 O16 90.1(4) . . ?
F4 Cr5 O16 90.3(4) . . ?
O17 Cr5 O16 89.7(4) . . ?
F5 Cr5 O19 91.7(3) . . ?
O14 Cr5 O19 87.5(4) . . ?
F4 Cr5 O19 88.8(3) . . ?
O17 Cr5 O19 91.2(4) . . ?
O16 Cr5 O19 177.3(4) . . ?
F6 Cr6 F5 87.8(3) . . ?
F6 Cr6 O23 93.5(4) . . ?
F5 Cr6 O23 88.3(3) . . ?
F6 Cr6 O20 89.9(4) . . ?
F5 Cr6 O20 91.6(3) . . ?
O23 Cr6 O20 176.6(4) . . ?
F6 Cr6 O18 179.2(4) . . ?
F5 Cr6 O18 92.9(4) . . ?
O23 Cr6 O18 86.8(4) . . ?
O20 Cr6 O18 89.8(4) . . ?
F6 Cr6 O21 90.7(4) . . ?
F5 Cr6 O21 178.0(4) . . ?
O23 Cr6 O21 90.3(4) . . ?
O20 Cr6 O21 89.9(4) . . ?
O18 Cr6 O21 88.6(4) . . ?
F7 Cr7 O25 93.3(4) . . ?
F7 Cr7 F6 89.5(3) . . ?
O25 Cr7 F6 175.7(4) . . ?
F7 Cr7 O27 92.0(4) . . ?
O25 Cr7 O27 92.9(4) . . ?
F6 Cr7 O27 90.2(4) . . ?
F7 Cr7 O22 178.8(4) . . ?
O25 Cr7 O22 86.8(4) . . ?
F6 Cr7 O22 90.4(4) . . ?
O27 Cr7 O22 89.3(5) . . ?
F7 Cr7 O24 88.6(4) . . ?
O25 Cr7 O24 87.4(4) . . ?
F6 Cr7 O24 89.5(3) . . ?
O27 Cr7 O24 179.4(5) . . ?
O22 Cr7 O24 90.2(4) . . ?
F8 Cr8 O29 92.3(4) . . ?
F8 Cr8 F7 86.6(3) . . ?
O29 Cr8 F7 178.6(4) . . ?
F8 Cr8 O28 90.6(4) . . ?
O29 Cr8 O28 89.8(4) . . ?
F7 Cr8 O28 89.4(4) . . ?
F8 Cr8 O26 178.6(4) . . ?
O29 Cr8 O26 87.3(4) . . ?
F7 Cr8 O26 93.8(4) . . ?
O28 Cr8 O26 90.7(4) . . ?
F8 Cr8 O31 90.5(4) . . ?
O29 Cr8 O31 95.0(4) . . ?
F7 Cr8 O31 85.8(3) . . ?
O28 Cr8 O31 175.0(4) . . ?
O26 Cr8 O31 88.2(4) . . ?
O1 C1 O2 127.1(18) . . ?
O1 C1 C2 119(2) . . ?
O2 C1 C2 114.3(19) . . ?
C3 C2 C4 113(2) . . ?
C3 C2 C5 104.9(19) . . ?
C4 C2 C5 110(2) . . ?
C3 C2 C1 111.3(18) . . ?
C4 C2 C1 109.9(16) . . ?
C5 C2 C1 107.4(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 125.9(15) . . ?
O3 C6 C7 119.9(17) . . ?
O4 C6 C7 114.2(15) . . ?
C8 C7 C6 111.2(14) . . ?
C8 C7 C10 111.9(15) . . ?
C6 C7 C10 112.3(14) . . ?
C8 C7 C9 106.5(16) . . ?
C6 C7 C9 105.7(13) . . ?
C10 C7 C9 108.7(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.9(18) . . ?
O5 C11 C12 117.1(19) . . ?
O6 C11 C12 116.8(18) . . ?
C15 C12 C13 114(2) . . ?
C15 C12 C14 108(3) . . ?
C13 C12 C14 107(2) . . ?
C15 C12 C11 113.7(18) . . ?
C13 C12 C11 105.0(19) . . ?
C14 C12 C11 108.8(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 125.3(16) . . ?
O8 C16 C17 119.3(17) . . ?
O7 C16 C17 115.4(16) . . ?
C18 C17 C19 110.9(14) . . ?
C18 C17 C16 111.0(15) . . ?
C19 C17 C16 106.1(13) . . ?
C18 C17 C20 109.6(14) . . ?
C19 C17 C20 109.2(14) . . ?
C16 C17 C20 110.0(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 O10 124.4(18) . . ?
O9 C21 C22 119(2) . . ?
O10 C21 C22 117(2) . . ?
C25 C22 C24 120(2) . . ?
C25 C22 C21 113.2(19) . . ?
C24 C22 C21 109(2) . . ?
C25 C22 C23 105(2) . . ?
C24 C22 C23 104.5(17) . . ?
C21 C22 C23 103.0(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 O11 123.9(17) . . ?
O12 C26 C27 119.2(17) . . ?
O11 C26 C27 116.9(16) . . ?
C29 C27 C30 108.9(16) . . ?
C29 C27 C26 105.1(17) . . ?
C30 C27 C26 112.0(15) . . ?
C29 C27 C28 114.4(17) . . ?
C30 C27 C28 107.8(18) . . ?
C26 C27 C28 108.7(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 124.7(13) . . ?
O14 C31 C32 122.1(15) . . ?
O13 C31 C32 113.2(16) . . ?
C35 C32 C31 108.7(14) . . ?
C35 C32 C34 111.0(13) . . ?
C31 C32 C34 111.1(13) . . ?
C35 C32 C33 109.1(13) . . ?
C31 C32 C33 107.0(13) . . ?
C34 C32 C33 109.7(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 127.7(15) . . ?
O16 C36 C37 117.7(15) . . ?
O15 C36 C37 114.7(17) . . ?
C40 C37 C39 112.1(15) . . ?
C40 C37 C38 105.8(16) . . ?
C39 C37 C38 114.0(17) . . ?
C40 C37 C36 111.5(15) . . ?
C39 C37 C36 103.8(13) . . ?
C38 C37 C36 109.7(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O17 126.7(16) . . ?
O18 C41 C42 119.3(18) . . ?
O17 C41 C42 114.0(17) . . ?
C45 C42 C43 128(2) . . ?
C45 C42 C41 115.2(19) . . ?
C43 C42 C41 112.4(16) . . ?
C45 C42 C44 80.5(17) . . ?
C43 C42 C44 105(2) . . ?
C41 C42 C44 106.8(17) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 C45 47.5(12) . . ?
C42 C44 H44A 109.5 . . ?
C45 C44 H44A 156.4 . . ?
C42 C44 H44B 109.5 . . ?
C45 C44 H44B 79.4 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C45 C44 H44C 86.8 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 C44 52.0(13) . . ?
C42 C45 H45A 109.5 . . ?
C44 C45 H45A 86 . . ?
C42 C45 H45B 109.5 . . ?
C44 C45 H45B 160.1 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
C44 C45 H45C 75.2 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 127.7(15) . . ?
O20 C46 C47 119.2(15) . . ?
O19 C46 C47 113.1(15) . . ?
C50 C47 C49 110.3(15) . . ?
C50 C47 C48 111.9(16) . . ?
C49 C47 C48 106.3(15) . . ?
C50 C47 C46 109.8(13) . . ?
C49 C47 C46 106.2(13) . . ?
C48 C47 C46 112.1(14) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 124.5(15) . . ?
O22 C51 C52 121.1(17) . . ?
O21 C51 C52 114.4(17) . . ?
C55 C52 C51 114.6(15) . . ?
C55 C52 C53 117.2(18) . . ?
C51 C52 C53 105.7(14) . . ?
C55 C52 C54 108.1(16) . . ?
C51 C52 C54 104.2(15) . . ?
C53 C52 C54 105.9(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 121.6(15) . . ?
O24 C56 C57 119.2(16) . . ?
O23 C56 C57 119.2(15) . . ?
C56 C57 C58 108.6(14) . . ?
C56 C57 C60 111.3(14) . . ?
C58 C57 C60 112.2(15) . . ?
C56 C57 C59 107.8(14) . . ?
C58 C57 C59 108.5(15) . . ?
C60 C57 C59 108.3(15) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 127.8(17) . . ?
O26 C61 C62 117.7(18) . . ?
O25 C61 C62 114.5(17) . . ?
C65 C62 C64 115.6(18) . . ?
C65 C62 C61 112.3(16) . . ?
C64 C62 C61 110.8(16) . . ?
C65 C62 C63 104.0(17) . . ?
C64 C62 C63 106.4(17) . . ?
C61 C62 C63 106.9(15) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 125.5(16) . . ?
O28 C66 C67 115.4(17) . . ?
O27 C66 C67 118.9(18) . . ?
C68 C67 C69 112.1(18) . . ?
C68 C67 C66 111.2(15) . . ?
C69 C67 C66 107.7(14) . . ?
C68 C67 C70 107.7(16) . . ?
C69 C67 C70 109.9(16) . . ?
C66 C67 C70 108.2(16) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O30 C71 O29 125.6(15) . . ?
O30 C71 C72 122.4(16) . . ?
O29 C71 C72 112.0(16) . . ?
C74 C72 C71 112.1(13) . . ?
C74 C72 C73 109.9(13) . . ?
C71 C72 C73 107.1(14) . . ?
C74 C72 C75 108.7(15) . . ?
C71 C72 C75 108.9(12) . . ?
C73 C72 C75 110.1(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 O31 127.9(16) . . ?
O32 C76 C77 118.7(15) . . ?
O31 C76 C77 113.4(15) . . ?
C82 C77 C78 118.8(14) . . ?
C82 C77 C76 122.2(15) . . ?
C78 C77 C76 118.9(14) . . ?
C79 C78 C77 119.4(14) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
N80 C79 C78 122.1(15) . . ?
N80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
N80 C81 C82 122.1(14) . . ?
N80 C81 H81 119 . . ?
C82 C81 H81 119 . . ?
C81 C82 C77 119.1(15) . . ?
C81 C82 H82 120.5 . . ?
C77 C82 H82 120.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 124.9(17) . . ?
C91 C92 H92A 106.1 . . ?
C93 C92 H92A 106.1 . . ?
C91 C92 H92B 106.1 . . ?
C93 C92 H92B 106.1 . . ?
H92A C92 H92B 106.3 . . ?
N94 C93 C92 121.5(15) . . ?
N94 C93 H93A 106.9 . . ?
C92 C93 H93A 106.9 . . ?
N94 C93 H93B 106.9 . . ?
C92 C93 H93B 106.9 . . ?
H93A C93 H93B 106.7 . . ?
N94 C95 C96 120.1(15) . . ?
N94 C95 H95A 107.3 . . ?
C96 C95 H95A 107.3 . . ?
N94 C95 H95B 107.3 . . ?
C96 C95 H95B 107.3 . . ?
H95A C95 H95B 106.9 . . ?
C95 C96 C97 116.6(17) . . ?
C95 C96 H96A 108.2 . . ?
C97 C96 H96A 108.2 . . ?
C95 C96 H96B 108.2 . . ?
C97 C96 H96B 108.2 . . ?
H96A C96 H96B 107.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O34 C101 O33 124.6(16) 9_666 . ?
O34 C101 C102 120.5(17) 9_666 . ?
O33 C101 C102 114.9(17) . . ?
C104 C102 C103 115(2) . . ?
C104 C102 C101 115.1(16) . . ?
C103 C102 C101 107.7(15) . . ?
C104 C102 C105 110.0(19) . . ?
C103 C102 C105 99.3(19) . . ?
C101 C102 C105 108.1(17) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O36 C106 O35 123.0(16) 9_666 . ?
O36 C106 C107 120.2(17) 9_666 . ?
O35 C106 C107 116.8(17) . . ?
C106 C107 C108 112.4(16) . . ?
C106 C107 C109 108.8(15) . . ?
C108 C107 C109 109.2(15) . . ?
C106 C107 C110 108.5(15) . . ?
C108 C107 C110 108.9(16) . . ?
C109 C107 C110 108.9(16) . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C107 C109 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O35 Co1 O36 169.3(4) . . ?
O35 Co1 O34 90.2(5) . . ?
O36 Co1 O34 89.5(4) . . ?
O35 Co1 O33 90.0(5) . . ?
O36 Co1 O33 88.3(4) . . ?
O34 Co1 O33 169.4(4) . . ?
O35 Co1 N80 98.5(5) . . ?
O36 Co1 N80 92.2(5) . . ?
O34 Co1 N80 97.5(5) . . ?
O33 Co1 N80 93.0(5) . . ?
O35 Co1 Co1 87.8(3) . 9_666 ?
O36 Co1 Co1 81.5(3) . 9_666 ?
O34 Co1 Co1 87.6(3) . 9_666 ?
O33 Co1 Co1 81.8(3) . 9_666 ?
N80 Co1 Co1 171.9(5) . 9_666 ?
Cr2 F1 Cr1 121.1(3) . . ?
Cr3 F2 Cr2 123.0(4) . . ?
Cr4 F3 Cr3 124.6(4) . . ?
Cr5 F4 Cr4 122.7(3) . . ?
Cr5 F5 Cr6 123.4(3) . . ?
Cr6 F6 Cr7 123.8(4) . . ?
Cr7 F7 Cr8 121.6(4) . . ?
Cr8 F8 Cr1 121.4(3) . . ?
C79 N80 C81 118.4(13) . . ?
C79 N80 Co1 120.5(12) . . ?
C81 N80 Co1 121.0(11) . . ?
C93 N94 C95 122.0(14) . . ?
C93 N94 H94A 106.8 . . ?
C95 N94 H94A 106.8 . . ?
C93 N94 H94B 106.8 . . ?
C95 N94 H94B 106.8 . . ?
H94A N94 H94B 106.7 . . ?
C1 O1 Cr1 129.3(12) . . ?
C1 O2 Cr2 133.8(12) . . ?
C6 O3 Cr1 135.3(11) . . ?
C6 O4 Cr2 128.4(10) . . ?
C11 O5 Cr2 132.8(12) . . ?
C11 O6 Cr3 135.0(12) . . ?
C16 O7 Cr2 136.8(11) . . ?
C16 O8 Cr3 131.7(11) . . ?
C21 O9 Cr3 132.9(13) . . ?
C21 O10 Cr4 136.4(13) . . ?
C26 O11 Cr3 137.7(11) . . ?
C26 O12 Cr4 132.6(11) . . ?
C31 O13 Cr4 129.3(10) . . ?
C31 O14 Cr5 134.5(9) . . ?
C36 O15 Cr4 135.1(11) . . ?
C36 O16 Cr5 126.7(10) . . ?
C41 O17 Cr5 127.5(10) . . ?
C41 O18 Cr6 133.8(11) . . ?
C46 O19 Cr5 134.3(10) . . ?
C46 O20 Cr6 126.9(10) . . ?
C51 O21 Cr6 127.1(10) . . ?
C51 O22 Cr7 138.8(11) . . ?
C56 O23 Cr6 136.1(10) . . ?
C56 O24 Cr7 131.5(10) . . ?
C61 O25 Cr7 130.6(10) . . ?
C61 O26 Cr8 133.4(12) . . ?
C66 O27 Cr7 136.3(11) . . ?
C66 O28 Cr8 130.6(11) . . ?
C71 O29 Cr8 132.7(10) . . ?
C71 O30 Cr1 134.8(11) . . ?
C76 O31 Cr8 132.1(10) . . ?
C76 O32 Cr1 130.2(11) . . ?
C101 O33 Co1 125.2(11) . . ?
C101 O34 Co1 120.8(11) 9_666 . ?
C106 O35 Co1 120.6(11) . . ?
C106 O36 Co1 127.1(11) 9_666 . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_test2
_database_code_depnum_ccdc_archive 'CCDC 1424333'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-26T17:07:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Ru2(O2C5H9)4]'
_chemical_formula_sum            'B1 C196 H348 Cl6 Cr14 F20 N4 Ni2 O72 Ru2'
_chemical_formula_weight         5563.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   61.551(3)
_cell_length_b                   17.0854(5)
_cell_length_c                   30.5948(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.182(4)
_cell_angle_gamma                90
_cell_volume                     31193.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8864
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      19.82

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             11416
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85556
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_orient_matrix_ub_11      -0.0055878
_diffrn_orient_matrix_ub_12      -0.0012927
_diffrn_orient_matrix_ub_13      0.0169402
_diffrn_orient_matrix_ub_21      -0.0100078
_diffrn_orient_matrix_ub_22      0.0062477
_diffrn_orient_matrix_ub_23      -0.0155994
_diffrn_orient_matrix_ub_31      -0.0013763
_diffrn_orient_matrix_ub_32      -0.0398118
_diffrn_orient_matrix_ub_33      -0.003008
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.2213
_diffrn_reflns_number            46112
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.578
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.578
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             16310
_reflns_number_gt                11021
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 5.8:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined. The structure also includes a BF4 counter anion whose location
could not be determined
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1438P)²+116.1285P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16310
_refine_ls_number_parameters     1442
_refine_ls_number_restraints     2457
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2659
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9294(2) 0.1466(7) 0.2423(4) 0.081(3) Uani 1 d . .
C2 C 0.9509(2) 0.1343(8) 0.2277(4) 0.141(6) Uani 1 d . .
C3 C 0.9690(3) 0.1843(15) 0.2566(8) 0.324(15) Uani 1 d . .
H3A H 0.9711 0.1694 0.2876 0.487 Uiso 1 calc . .
H3B H 0.9646 0.2383 0.253 0.487 Uiso 1 calc . .
H3C H 0.9827 0.177 0.2476 0.487 Uiso 1 calc . .
C4 C 0.9485(3) 0.1583(13) 0.1806(5) 0.274(13) Uani 1 d . .
H4A H 0.9435 0.2118 0.177 0.411 Uiso 1 calc . .
H4B H 0.9376 0.1254 0.1612 0.411 Uiso 1 calc . .
H4C H 0.9626 0.1536 0.173 0.411 Uiso 1 calc . .
C5 C 0.9586(4) 0.0531(10) 0.2342(7) 0.277(13) Uani 1 d . .
H5A H 0.9607 0.0391 0.2653 0.415 Uiso 1 calc . .
H5B H 0.9725 0.0477 0.2256 0.415 Uiso 1 calc . .
H5C H 0.9476 0.0193 0.2159 0.415 Uiso 1 calc . .
C6 C 0.8700(2) 0.0936(8) 0.2161(4) 0.072(3) Uani 1 d . .
C7 C 0.8533(2) 0.0407(8) 0.1837(4) 0.110(4) Uani 1 d . .
C8 C 0.8330(3) 0.0846(10) 0.1608(6) 0.193(9) Uani 1 d . .
H8A H 0.8256 0.1039 0.1829 0.289 Uiso 1 calc . .
H8B H 0.8231 0.0507 0.1402 0.289 Uiso 1 calc . .
H8C H 0.8373 0.1279 0.1446 0.289 Uiso 1 calc . .
C9 C 0.8651(3) 0.0098(12) 0.1511(6) 0.211(9) Uani 1 d . .
H9A H 0.869 0.0523 0.1339 0.316 Uiso 1 calc . .
H9B H 0.8555 -0.0262 0.1312 0.316 Uiso 1 calc . .
H9C H 0.8784 -0.0167 0.1669 0.316 Uiso 1 calc . .
C10 C 0.8460(4) -0.0220(11) 0.2110(6) 0.240(11) Uani 1 d . .
H10A H 0.8379 0.001 0.2309 0.36 Uiso 1 calc . .
H10B H 0.859 -0.049 0.2283 0.36 Uiso 1 calc . .
H10C H 0.8365 -0.0584 0.1912 0.36 Uiso 1 calc . .
C11 C 0.9068(2) -0.0759(7) 0.3307(4) 0.082(3) Uani 1 d . .
C12 C 0.9164(2) -0.1546(7) 0.3208(4) 0.105(4) Uani 1 d . .
C13 C 0.9412(2) -0.1483(9) 0.3350(8) 0.222(10) Uani 1 d . .
H13A H 0.9461 -0.1055 0.3194 0.334 Uiso 1 calc . .
H13B H 0.9478 -0.196 0.3278 0.334 Uiso 1 calc . .
H13C H 0.9458 -0.1393 0.3669 0.334 Uiso 1 calc . .
C14 C 0.9096(4) -0.1650(9) 0.2707(5) 0.199(9) Uani 1 d . .
H14A H 0.9153 -0.1223 0.2564 0.298 Uiso 1 calc . .
H14B H 0.8936 -0.166 0.2607 0.298 Uiso 1 calc . .
H14C H 0.9156 -0.2134 0.2627 0.298 Uiso 1 calc . .
C15 C 0.9078(3) -0.2213(7) 0.3430(6) 0.174(8) Uani 1 d . .
H15A H 0.8919 -0.2246 0.3321 0.261 Uiso 1 calc . .
H15B H 0.9116 -0.2131 0.3751 0.261 Uiso 1 calc . .
H15C H 0.9146 -0.2691 0.3364 0.261 Uiso 1 calc . .
C16 C 0.9246(2) 0.0928(7) 0.4030(4) 0.078(3) Uani 1 d . .
C17 C 0.9475(2) 0.1079(8) 0.4368(4) 0.116(4) Uani 1 d . .
C18 C 0.9579(3) 0.1827(10) 0.4272(6) 0.199(9) Uani 1 d . .
H18A H 0.9477 0.2251 0.4271 0.298 Uiso 1 calc . .
H18B H 0.9613 0.1793 0.3982 0.298 Uiso 1 calc . .
H18C H 0.9715 0.1917 0.45 0.298 Uiso 1 calc . .
C19 C 0.9630(3) 0.0399(11) 0.4383(8) 0.249(12) Uani 1 d . .
H19A H 0.9558 -0.0071 0.4449 0.373 Uiso 1 calc . .
H19B H 0.9765 0.0485 0.4613 0.373 Uiso 1 calc . .
H19C H 0.9666 0.0346 0.4096 0.373 Uiso 1 calc . .
C20 C 0.9426(3) 0.1158(13) 0.4823(4) 0.218(9) Uani 1 d . .
H20A H 0.9361 0.068 0.4898 0.327 Uiso 1 calc . .
H20B H 0.9322 0.158 0.4817 0.327 Uiso 1 calc . .
H20C H 0.9562 0.1264 0.5045 0.327 Uiso 1 calc . .
C21 C 0.8800(2) -0.0549(7) 0.4757(4) 0.082(3) Uani 1 d . .
C22 C 0.8907(2) -0.1122(6) 0.5118(4) 0.106(4) Uani 1 d . .
C23 C 0.9153(3) -0.0964(12) 0.5258(7) 0.256(12) Uani 1 d . .
H23A H 0.9179 -0.0455 0.5393 0.384 Uiso 1 calc . .
H23B H 0.9215 -0.0984 0.4998 0.384 Uiso 1 calc . .
H23C H 0.9225 -0.1352 0.5472 0.384 Uiso 1 calc . .
C24 C 0.8885(4) -0.1907(7) 0.4921(5) 0.213(10) Uani 1 d . .
H24A H 0.8947 -0.1912 0.4662 0.32 Uiso 1 calc . .
H24B H 0.873 -0.205 0.4831 0.32 Uiso 1 calc . .
H24C H 0.8965 -0.2275 0.514 0.32 Uiso 1 calc . .
C25 C 0.8821(4) -0.1039(12) 0.5521(5) 0.268(13) Uani 1 d . .
H25A H 0.8847 -0.0514 0.5634 0.402 Uiso 1 calc . .
H25B H 0.8897 -0.1401 0.5747 0.402 Uiso 1 calc . .
H25C H 0.8663 -0.1147 0.5446 0.402 Uiso 1 calc . .
C26 C 0.8347(2) -0.0324(6) 0.3732(4) 0.080(3) Uani 1 d . .
C27 C 0.8143(2) -0.0840(6) 0.3483(4) 0.110(4) Uani 1 d . .
C28 C 0.7925(2) -0.0463(11) 0.3458(7) 0.200(9) Uani 1 d . .
H28A H 0.7911 -0.0007 0.327 0.3 Uiso 1 calc . .
H28B H 0.7915 -0.0312 0.3755 0.3 Uiso 1 calc . .
H28C H 0.7806 -0.0824 0.3333 0.3 Uiso 1 calc . .
C29 C 0.8166(4) -0.1561(10) 0.3755(7) 0.324(16) Uani 1 d . .
H29A H 0.8308 -0.1802 0.3762 0.485 Uiso 1 calc . .
H29B H 0.8047 -0.1916 0.3623 0.485 Uiso 1 calc . .
H29C H 0.8159 -0.1435 0.4056 0.485 Uiso 1 calc . .
C30 C 0.8160(3) -0.1000(12) 0.3013(5) 0.217(10) Uani 1 d . .
H30A H 0.8141 -0.052 0.2845 0.326 Uiso 1 calc . .
H30B H 0.8044 -0.1362 0.2873 0.326 Uiso 1 calc . .
H30C H 0.8304 -0.1221 0.3019 0.326 Uiso 1 calc . .
C31 C 0.8113(2) 0.0926(8) 0.4956(3) 0.076(3) Uani 1 d . .
C32 C 0.7961(2) 0.0435(8) 0.5176(5) 0.131(5) Uani 1 d . .
C33 C 0.7759(3) 0.0203(14) 0.4809(7) 0.273(12) Uani 1 d . .
H33A H 0.7805 -0.0117 0.4591 0.41 Uiso 1 calc . .
H33B H 0.7686 0.0665 0.4665 0.41 Uiso 1 calc . .
H33C H 0.7656 -0.0085 0.4939 0.41 Uiso 1 calc . .
C34 C 0.8069(3) -0.0307(9) 0.5370(6) 0.175(7) Uani 1 d . .
H34A H 0.81 -0.0625 0.5134 0.263 Uiso 1 calc . .
H34B H 0.7971 -0.0585 0.5515 0.263 Uiso 1 calc . .
H34C H 0.8207 -0.0191 0.5587 0.263 Uiso 1 calc . .
C35 C 0.7908(5) 0.0928(11) 0.5522(8) 0.336(15) Uani 1 d . .
H35A H 0.7837 0.14 0.5387 0.503 Uiso 1 calc . .
H35B H 0.8043 0.1057 0.5742 0.503 Uiso 1 calc . .
H35C H 0.7808 0.0653 0.5666 0.503 Uiso 1 calc . .
C36 C 0.86202(19) 0.2106(7) 0.5136(3) 0.064(3) Uani 1 d . .
C37 C 0.87892(18) 0.2369(6) 0.5572(3) 0.084(3) Uani 1 d . .
C38 C 0.9010(2) 0.1991(10) 0.5620(5) 0.159(7) Uani 1 d . .
H38A H 0.9075 0.2162 0.538 0.239 Uiso 1 calc . .
H38B H 0.8992 0.1433 0.5606 0.239 Uiso 1 calc . .
H38C H 0.9108 0.2135 0.5905 0.239 Uiso 1 calc . .
C39 C 0.8698(3) 0.2078(12) 0.5952(4) 0.202(9) Uani 1 d . .
H39A H 0.8555 0.2319 0.5937 0.304 Uiso 1 calc . .
H39B H 0.88 0.221 0.6234 0.304 Uiso 1 calc . .
H39C H 0.868 0.1521 0.593 0.304 Uiso 1 calc . .
C40 C 0.8811(3) 0.3234(7) 0.5580(5) 0.156(7) Uani 1 d . .
H40A H 0.8667 0.3468 0.5557 0.234 Uiso 1 calc . .
H40B H 0.8869 0.3401 0.533 0.234 Uiso 1 calc . .
H40C H 0.8912 0.3394 0.5857 0.234 Uiso 1 calc . .
C41 C 0.80241(16) 0.3918(7) 0.4823(3) 0.062(3) Uani 1 d . .
C42 C 0.79791(17) 0.4340(6) 0.5231(3) 0.075(3) Uani 1 d . .
C43 C 0.7846(2) 0.5069(7) 0.5087(4) 0.110(4) Uani 1 d . .
H43A H 0.7702 0.4932 0.4898 0.165 Uiso 1 calc . .
H43B H 0.7924 0.5398 0.4922 0.165 Uiso 1 calc . .
H43C H 0.7826 0.5344 0.5348 0.165 Uiso 1 calc . .
C44 C 0.7856(2) 0.3800(7) 0.5482(4) 0.117(5) Uani 1 d . .
H44A H 0.7943 0.3336 0.5572 0.176 Uiso 1 calc . .
H44B H 0.7713 0.366 0.5288 0.176 Uiso 1 calc . .
H44C H 0.7832 0.4063 0.5744 0.176 Uiso 1 calc . .
C45 C 0.82054(19) 0.4530(9) 0.5531(4) 0.127(5) Uani 1 d . .
H45A H 0.8287 0.4054 0.5618 0.191 Uiso 1 calc . .
H45B H 0.8187 0.4799 0.5795 0.191 Uiso 1 calc . .
H45C H 0.8286 0.4857 0.5371 0.191 Uiso 1 calc . .
C46 C 0.77810(17) 0.2790(6) 0.3786(3) 0.055(2) Uani 1 d . .
C47 C 0.75473(17) 0.2527(6) 0.3532(3) 0.076(3) Uani 1 d . .
C48 C 0.7390(2) 0.2859(9) 0.3795(5) 0.151(6) Uani 1 d . .
H48A H 0.7425 0.2639 0.4092 0.226 Uiso 1 calc . .
H48B H 0.7238 0.2732 0.3643 0.226 Uiso 1 calc . .
H48C H 0.7407 0.3418 0.3814 0.226 Uiso 1 calc . .
C49 C 0.7526(2) 0.1652(6) 0.3495(5) 0.122(5) Uani 1 d . .
H49A H 0.7562 0.1426 0.3791 0.184 Uiso 1 calc . .
H49B H 0.7628 0.1455 0.3328 0.184 Uiso 1 calc . .
H49C H 0.7375 0.1516 0.3342 0.184 Uiso 1 calc . .
C50 C 0.7491(2) 0.2869(8) 0.3068(3) 0.128(5) Uani 1 d . .
H50A H 0.759 0.266 0.2899 0.192 Uiso 1 calc . .
H50B H 0.7507 0.3428 0.3087 0.192 Uiso 1 calc . .
H50C H 0.7339 0.2739 0.2919 0.192 Uiso 1 calc . .
C51 C 0.78543(18) 0.5322(6) 0.3304(4) 0.068(3) Uani 1 d . .
C52 C 0.7654(2) 0.5839(7) 0.3226(4) 0.111(4) Uani 1 d . .
C53 C 0.7734(3) 0.6641(8) 0.3200(11) 0.308(14) Uani 1 d . .
H53A H 0.7609 0.6995 0.3143 0.463 Uiso 1 calc . .
H53B H 0.7809 0.6677 0.2959 0.463 Uiso 1 calc . .
H53C H 0.7837 0.6777 0.348 0.463 Uiso 1 calc . .
C54 C 0.7509(3) 0.5691(16) 0.2764(6) 0.300(14) Uani 1 d . .
H54A H 0.7445 0.5176 0.2752 0.45 Uiso 1 calc . .
H54B H 0.7597 0.5731 0.2546 0.45 Uiso 1 calc . .
H54C H 0.739 0.6072 0.2697 0.45 Uiso 1 calc . .
C55 C 0.7519(3) 0.5729(13) 0.3557(7) 0.267(13) Uani 1 d . .
H55A H 0.747 0.5195 0.355 0.4 Uiso 1 calc . .
H55B H 0.7391 0.6069 0.3484 0.4 Uiso 1 calc . .
H55C H 0.7608 0.5852 0.3853 0.4 Uiso 1 calc . .
C56 C 0.84519(17) 0.5268(6) 0.3891(4) 0.062(3) Uani 1 d . .
C57 C 0.8620(2) 0.5832(6) 0.4150(3) 0.092(4) Uani 1 d . .
C58 C 0.8792(3) 0.6002(14) 0.3904(5) 0.256(12) Uani 1 d . .
H58A H 0.8879 0.5539 0.3894 0.383 Uiso 1 calc . .
H58B H 0.8888 0.6411 0.4056 0.383 Uiso 1 calc . .
H58C H 0.8721 0.6165 0.3603 0.383 Uiso 1 calc . .
C59 C 0.8733(3) 0.5573(9) 0.4608(4) 0.166(8) Uani 1 d . .
H59A H 0.8817 0.5107 0.459 0.249 Uiso 1 calc . .
H59B H 0.8622 0.5464 0.4774 0.249 Uiso 1 calc . .
H59C H 0.8831 0.5977 0.4757 0.249 Uiso 1 calc . .
C60 C 0.8490(3) 0.6532(9) 0.4194(9) 0.318(15) Uani 1 d . .
H60A H 0.8589 0.6928 0.4356 0.477 Uiso 1 calc . .
H60B H 0.838 0.6404 0.4356 0.477 Uiso 1 calc . .
H60C H 0.8417 0.6724 0.39 0.477 Uiso 1 calc . .
C61 C 0.84151(18) 0.5778(5) 0.2370(3) 0.054(2) Uani 1 d . .
C62 C 0.83974(17) 0.6611(5) 0.2177(3) 0.069(3) Uani 1 d . .
C63 C 0.8594(3) 0.6825(10) 0.2004(7) 0.214(10) Uani 1 d . .
H63A H 0.8612 0.6448 0.1782 0.322 Uiso 1 calc . .
H63B H 0.8726 0.683 0.2248 0.322 Uiso 1 calc . .
H63C H 0.8572 0.7335 0.1868 0.322 Uiso 1 calc . .
C64 C 0.8207(3) 0.6638(10) 0.1780(6) 0.277(14) Uani 1 d . .
H64A H 0.8232 0.6282 0.1555 0.416 Uiso 1 calc . .
H64B H 0.8191 0.716 0.1659 0.416 Uiso 1 calc . .
H64C H 0.8072 0.6491 0.1865 0.416 Uiso 1 calc . .
C65 C 0.8362(4) 0.7152(8) 0.2515(6) 0.265(12) Uani 1 d . .
H65A H 0.8489 0.7138 0.2771 0.397 Uiso 1 calc . .
H65B H 0.8229 0.7006 0.2607 0.397 Uiso 1 calc . .
H65C H 0.8345 0.7672 0.2392 0.397 Uiso 1 calc . .
C66 C 0.81091(19) 0.3950(5) 0.2071(3) 0.058(3) Uani 1 d . .
C67 C 0.79064(17) 0.3730(6) 0.1682(3) 0.080(3) Uani 1 d . .
C68 C 0.7989(3) 0.3310(13) 0.1329(5) 0.239(11) Uani 1 d . .
H68A H 0.8094 0.3635 0.1227 0.358 Uiso 1 calc . .
H68B H 0.7865 0.319 0.108 0.358 Uiso 1 calc . .
H68C H 0.8061 0.2833 0.1452 0.358 Uiso 1 calc . .
C69 C 0.7803(3) 0.4472(8) 0.1472(5) 0.178(8) Uani 1 d . .
H69A H 0.7911 0.4766 0.1363 0.267 Uiso 1 calc . .
H69B H 0.7753 0.4776 0.1693 0.267 Uiso 1 calc . .
H69C H 0.7677 0.4352 0.1226 0.267 Uiso 1 calc . .
C70 C 0.7744(2) 0.3255(10) 0.1849(4) 0.168(8) Uani 1 d . .
H70A H 0.7695 0.3542 0.2077 0.253 Uiso 1 calc . .
H70B H 0.7814 0.2777 0.1975 0.253 Uiso 1 calc . .
H70C H 0.7618 0.3138 0.1605 0.253 Uiso 1 calc . .
C71 C 0.87972(18) 0.3654(7) 0.1615(3) 0.062(3) Uani 1 d . .
C72 C 0.88057(18) 0.3814(6) 0.1120(3) 0.081(3) Uani 1 d . .
C73 C 0.8598(2) 0.3433(7) 0.0835(4) 0.116(5) Uani 1 d . .
H73A H 0.8468 0.3675 0.0895 0.174 Uiso 1 calc . .
H73B H 0.8599 0.2886 0.0907 0.174 Uiso 1 calc . .
H73C H 0.8595 0.3495 0.0522 0.174 Uiso 1 calc . .
C74 C 0.9009(2) 0.3447(7) 0.1026(4) 0.111(4) Uani 1 d . .
H74A H 0.914 0.369 0.1209 0.166 Uiso 1 calc . .
H74B H 0.9006 0.3515 0.0713 0.166 Uiso 1 calc . .
H74C H 0.901 0.2898 0.1094 0.166 Uiso 1 calc . .
C75 C 0.8806(2) 0.4681(6) 0.1035(4) 0.104(4) Uani 1 d . .
H75A H 0.8672 0.4909 0.1091 0.157 Uiso 1 calc . .
H75B H 0.8809 0.4774 0.0727 0.157 Uiso 1 calc . .
H75C H 0.8935 0.4913 0.1232 0.157 Uiso 1 calc . .
C76 C 0.90895(17) 0.3917(7) 0.2864(3) 0.058(2) Uani 1 d . .
C77 C 0.92802(17) 0.4157(6) 0.3258(3) 0.063(3) Uani 1 d . .
C78 C 0.92775(19) 0.4875(7) 0.3460(4) 0.088(3) Uani 1 d . .
H78 H 0.9166 0.524 0.3345 0.105 Uiso 1 calc . .
C79 C 0.9450(2) 0.5039(8) 0.3848(4) 0.101(4) Uani 1 d . .
H79 H 0.9453 0.5532 0.3979 0.121 Uiso 1 calc . .
C81 C 0.9605(2) 0.3836(8) 0.3838(4) 0.098(4) Uani 1 d . .
H81 H 0.9714 0.3467 0.3964 0.117 Uiso 1 calc . .
C82 C 0.94441(19) 0.3646(7) 0.3441(4) 0.088(3) Uani 1 d . .
H82 H 0.9451 0.3165 0.3303 0.105 Uiso 1 calc . .
C91 C 0.9047(2) 0.3411(9) 0.4320(4) 0.121(5) Uani 1 d . .
H91A H 0.9171 0.3747 0.4315 0.181 Uiso 1 calc . .
H91B H 0.9102 0.2917 0.4451 0.181 Uiso 1 calc . .
H91C H 0.8956 0.3651 0.4497 0.181 Uiso 1 calc . .
C92 C 0.8911(2) 0.3288(8) 0.3854(4) 0.105(4) Uani 1 d . .
H92A H 0.8861 0.3796 0.3728 0.126 Uiso 1 calc . .
H92B H 0.9009 0.3075 0.3679 0.126 Uiso 1 calc . .
C93 C 0.87196(18) 0.2791(7) 0.3792(3) 0.080(3) Uani 1 d . .
H93A H 0.8624 0.2999 0.3973 0.096 Uiso 1 calc . .
H93B H 0.8771 0.2281 0.3915 0.096 Uiso 1 calc . .
C95 C 0.83947(18) 0.2150(6) 0.3262(3) 0.070(3) Uani 1 d . .
H95A H 0.8298 0.2317 0.345 0.084 Uiso 1 calc . .
H95B H 0.8451 0.1634 0.3365 0.084 Uiso 1 calc . .
C96 C 0.8258(2) 0.2073(8) 0.2798(4) 0.112(4) Uani 1 d . .
H96A H 0.8198 0.2585 0.2696 0.135 Uiso 1 calc . .
H96B H 0.8354 0.1914 0.2607 0.135 Uiso 1 calc . .
C97 C 0.8071(2) 0.1521(8) 0.2732(5) 0.118(5) Uani 1 d . .
H97A H 0.7993 0.1513 0.2419 0.177 Uiso 1 calc . .
H97B H 0.797 0.1682 0.2909 0.177 Uiso 1 calc . .
H97C H 0.8127 0.1008 0.2823 0.177 Uiso 1 calc . .
C101 C 0.9774(4) 0.4322(12) 0.5473(7) 0.159(6) Uani 1 d . .
C102 C 0.9615(4) 0.4012(14) 0.5784(8) 0.228(9) Uani 1 d . .
C103 C 0.9542(5) 0.3198(13) 0.5640(9) 0.308(13) Uani 1 d . .
H10D H 0.9454 0.3204 0.5335 0.462 Uiso 1 calc . .
H10E H 0.9455 0.2992 0.5834 0.462 Uiso 1 calc . .
H10F H 0.9672 0.2874 0.566 0.462 Uiso 1 calc . .
C104 C 0.9729(5) 0.3992(18) 0.6266(7) 0.327(14) Uani 1 d . .
H10G H 0.9785 0.4503 0.6362 0.49 Uiso 1 calc . .
H10H H 0.9851 0.3626 0.6315 0.49 Uiso 1 calc . .
H10I H 0.9624 0.3832 0.6436 0.49 Uiso 1 calc . .
C105 C 0.9417(5) 0.4537(18) 0.5725(11) 0.367(15) Uani 1 d . .
H10J H 0.9338 0.4552 0.5412 0.551 Uiso 1 calc . .
H10K H 0.9465 0.5055 0.5824 0.551 Uiso 1 calc . .
H10L H 0.9318 0.4342 0.5899 0.551 Uiso 1 calc . .
C106 C 0.9789(3) 0.6264(11) 0.5044(7) 0.174(7) Uani 1 d . .
C107 C 0.9663(4) 0.7060(14) 0.5075(8) 0.243(9) Uani 1 d . .
C108 C 0.9425(4) 0.6979(16) 0.4832(10) 0.350(14) Uani 1 d . .
H10M H 0.9415 0.682 0.4527 0.525 Uiso 1 calc . .
H10N H 0.935 0.7473 0.4832 0.525 Uiso 1 calc . .
H10O H 0.9354 0.6593 0.4979 0.525 Uiso 1 calc . .
C109 C 0.9695(4) 0.7303(15) 0.5549(8) 0.329(14) Uani 1 d . .
H10P H 0.9852 0.7303 0.5695 0.494 Uiso 1 calc . .
H10Q H 0.9618 0.6944 0.5701 0.494 Uiso 1 calc . .
H10R H 0.9635 0.782 0.556 0.494 Uiso 1 calc . .
C110 C 0.9768(6) 0.763(2) 0.4807(12) 0.420(18) Uani 1 d . .
H11A H 0.9744 0.745 0.4501 0.63 Uiso 1 calc . .
H11B H 0.9926 0.7666 0.494 0.63 Uiso 1 calc . .
H11C H 0.9701 0.8137 0.4809 0.63 Uiso 1 calc . .
Cr1 Cr 0.89003(3) 0.25031(8) 0.23502(4) 0.0648(4) Uani 0.5 d . .
Ni1 Ni 0.89003(3) 0.25031(8) 0.23502(4) 0.0648(4) Uani 0.5 d . .
Cr2 Cr 0.90334(3) 0.09254(9) 0.30459(5) 0.0631(5) Uani 1 d . .
Cr3 Cr 0.88185(3) 0.00940(10) 0.38593(6) 0.0726(5) Uani 1 d . .
Cr4 Cr 0.84876(3) 0.07779(8) 0.45097(5) 0.0609(5) Uani 1 d . .
Cr5 Cr 0.81782(3) 0.24160(9) 0.45176(5) 0.0575(5) Uani 1 d . .
Cr6 Cr 0.81083(3) 0.41128(8) 0.39240(4) 0.0500(4) Uani 1 d . .
Cr7 Cr 0.82258(2) 0.47180(8) 0.29504(4) 0.0505(4) Uani 1 d . .
Cr8 Cr 0.86101(2) 0.42024(7) 0.23764(4) 0.0455(4) Uani 0.5 d . .
Ni8 Ni 0.86101(2) 0.42024(7) 0.23764(4) 0.0455(4) Uani 0.5 d . .
F1 F 0.89371(8) 0.1989(3) 0.29444(15) 0.0555(13) Uani 1 d . .
F2 F 0.87916(9) 0.0762(3) 0.33433(16) 0.0619(14) Uani 1 d . .
F3 F 0.86988(9) 0.0931(3) 0.41485(16) 0.0602(14) Uani 1 d . .
F4 F 0.83114(8) 0.1641(3) 0.42105(15) 0.0563(13) Uani 1 d . .
F5 F 0.82827(8) 0.3212(3) 0.41704(14) 0.0510(12) Uani 1 d . .
F6 F 0.81753(8) 0.3901(3) 0.33570(14) 0.0504(12) Uani 1 d . .
F7 F 0.84968(8) 0.4203(3) 0.29426(13) 0.0504(12) Uani 1 d . .
F8 F 0.86517(8) 0.3053(3) 0.24787(14) 0.0527(12) Uani 1 d . .
N80 N 0.96075(15) 0.4527(6) 0.4038(3) 0.081(3) Uani 1 d . .
N94 N 0.85816(17) 0.2672(5) 0.3337(3) 0.088(3) Uani 1 d . .
H94A H 0.8525 0.318 0.3221 0.106 Uiso 1 calc . .
H94B H 0.868 0.2492 0.3154 0.106 Uiso 1 calc . .
O1 O 0.91591(13) 0.1943(4) 0.2223(2) 0.076(2) Uani 1 d . .
O2 O 0.92810(13) 0.1095(5) 0.2769(3) 0.093(2) Uani 1 d . .
O3 O 0.86997(13) 0.1649(4) 0.2078(2) 0.076(2) Uani 1 d . .
O4 O 0.88325(14) 0.0596(4) 0.2482(2) 0.075(2) Uani 1 d . .
O5 O 0.91323(13) -0.0164(4) 0.3145(3) 0.084(2) Uani 1 d . .
O6 O 0.89362(15) -0.0759(4) 0.3564(3) 0.093(2) Uani 1 d . .
O7 O 0.92342(12) 0.1237(4) 0.3632(3) 0.084(2) Uani 1 d . .
O8 O 0.91093(15) 0.0443(5) 0.4120(2) 0.088(2) Uani 1 d . .
O9 O 0.88507(15) -0.0599(4) 0.4386(3) 0.099(3) Uani 1 d . .
O10 O 0.86655(15) -0.0066(4) 0.4839(2) 0.087(2) Uani 1 d . .
O11 O 0.85193(15) -0.0319(4) 0.3603(3) 0.086(2) Uani 1 d . .
O12 O 0.83134(13) 0.0070(4) 0.4067(3) 0.086(2) Uani 1 d . .
O13 O 0.82762(15) 0.0581(4) 0.4874(3) 0.087(2) Uani 1 d . .
O14 O 0.80614(14) 0.1626(5) 0.4849(3) 0.089(2) Uani 1 d . .
O15 O 0.86594(12) 0.1473(4) 0.4971(2) 0.075(2) Uani 1 d . .
O16 O 0.84506(14) 0.2523(4) 0.4995(2) 0.076(2) Uani 1 d . .
O17 O 0.80454(12) 0.3184(4) 0.4840(2) 0.075(2) Uani 1 d . .
O18 O 0.80456(12) 0.4338(4) 0.4507(2) 0.0697(19) Uani 1 d . .
O19 O 0.79000(11) 0.2305(4) 0.4043(2) 0.0697(18) Uani 1 d . .
O20 O 0.78352(10) 0.3474(4) 0.3736(2) 0.0587(16) Uani 1 d . .
O21 O 0.79241(12) 0.5016(4) 0.3693(2) 0.0692(19) Uani 1 d . .
O22 O 0.79397(11) 0.5209(4) 0.2978(2) 0.0681(18) Uani 1 d . .
O23 O 0.83805(11) 0.4751(4) 0.4109(2) 0.0617(17) Uani 1 d . .
O24 O 0.83922(11) 0.5354(3) 0.3465(2) 0.0568(16) Uani 1 d . .
O25 O 0.82652(11) 0.5570(4) 0.2559(2) 0.0591(16) Uani 1 d . .
O26 O 0.85748(12) 0.5362(4) 0.2310(2) 0.0619(17) Uani 1 d . .
O27 O 0.80583(10) 0.4106(4) 0.24439(19) 0.0607(17) Uani 1 d . .
O28 O 0.82956(12) 0.4005(4) 0.19954(19) 0.0594(17) Uani 1 d . .
O29 O 0.87222(11) 0.4178(4) 0.1819(2) 0.0628(18) Uani 1 d . .
O30 O 0.88607(12) 0.2991(4) 0.1764(2) 0.074(2) Uani 1 d . .
O31 O 0.89233(12) 0.4369(4) 0.2782(2) 0.0647(17) Uani 1 d . .
O32 O 0.91131(10) 0.3297(4) 0.2675(2) 0.0628(17) Uani 1 d . .
O33 O 1.0046(2) 0.5361(7) 0.4317(3) 0.164(5) Uani 1 d . .
O34 O 0.96952(17) 0.4287(7) 0.5060(3) 0.132(4) Uani 1 d . .
O35 O 1.00369(16) 0.3854(6) 0.4640(4) 0.149(5) Uani 1 d . .
O36 O 0.97020(17) 0.5810(6) 0.4724(4) 0.154(5) Uani 1 d . .
Ru1 Ru 0.98681(2) 0.48160(6) 0.46893(3) 0.0860(4) Uani 1 d . .
C1A C 0.9166(5) 0.5702(13) 0.2194(7) 0.176(13) Uani 0.371(7) d A 2
H1A H 0.9014 0.5528 0.2196 0.212 Uiso 0.371(7) calc A 2
Cl1 Cl 0.9332(3) 0.4901(7) 0.2153(4) 0.174(6) Uani 0.371(7) d A 2
Cl3 Cl 0.9154(5) 0.6394(12) 0.1778(6) 0.314(14) Uani 0.371(7) d A 2
Cl6 Cl 0.9290(6) 0.6153(10) 0.2700(6) 0.39(2) Uani 0.371(7) d A 2
C1B C 0.9821(4) 0.076(2) 0.6181(10) 0.54(2) Uani 0.629(7) d A 1
H1B H 0.9882 0.1156 0.6013 0.654 Uiso 0.629(7) calc A 1
Cl2 Cl 0.9992(2) 0.0591(14) 0.6712(8) 0.502(18) Uani 0.629(7) d A 1
Cl4 Cl 0.9561(3) 0.1037(14) 0.6275(9) 0.532(18) Uani 0.629(7) d A 1
Cl7 Cl 0.9789(5) -0.0165(19) 0.5908(10) 0.63(2) Uani 0.629(7) d A 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.218(12) . ?
C1 O2 1.255(12) . ?
C1 C2 1.512(16) . ?
C2 C5 1.464(12) . ?
C2 C4 1.468(12) . ?
C2 C3 1.504(13) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O3 1.244(13) . ?
C6 O4 1.254(13) . ?
C6 C7 1.537(16) . ?
C7 C9 1.468(12) . ?
C7 C8 1.476(12) . ?
C7 C10 1.491(12) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 O5 1.238(13) . ?
C11 O6 1.261(13) . ?
C11 C12 1.530(15) . ?
C12 C13 1.485(12) . ?
C12 C15 1.488(11) . ?
C12 C14 1.499(12) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 O8 1.260(14) . ?
C16 O7 1.312(13) . ?
C16 C17 1.552(16) . ?
C17 C18 1.491(12) . ?
C17 C19 1.497(12) . ?
C17 C20 1.500(12) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O10 1.238(13) . ?
C21 O9 1.251(13) . ?
C21 C22 1.500(15) . ?
C22 C25 1.462(12) . ?
C22 C24 1.463(11) . ?
C22 C23 1.498(12) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O11 1.215(15) . ?
C26 O12 1.286(14) . ?
C26 C27 1.570(16) . ?
C27 C29 1.473(12) . ?
C27 C28 1.477(12) . ?
C27 C30 1.491(12) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 O13 1.244(13) . ?
C31 O14 1.258(13) . ?
C31 C32 1.530(16) . ?
C32 C35 1.451(12) . ?
C32 C34 1.489(12) . ?
C32 C33 1.509(12) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 O15 1.243(12) . ?
C36 O16 1.251(12) . ?
C36 C37 1.544(14) . ?
C37 C38 1.481(11) . ?
C37 C40 1.484(11) . ?
C37 C39 1.494(11) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 O18 1.236(11) . ?
C41 O17 1.262(12) . ?
C41 C42 1.526(13) . ?
C42 C43 1.496(10) . ?
C42 C45 1.503(11) . ?
C42 C44 1.517(11) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 O20 1.235(11) . ?
C46 O19 1.249(11) . ?
C46 C47 1.525(14) . ?
C47 C50 1.497(11) . ?
C47 C49 1.503(10) . ?
C47 C48 1.512(11) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 O22 1.253(12) . ?
C51 O21 1.273(12) . ?
C51 C52 1.488(15) . ?
C52 C53 1.466(12) . ?
C52 C55 1.469(12) . ?
C52 C54 1.498(12) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
C56 O23 1.249(11) . ?
C56 O24 1.274(11) . ?
C56 C57 1.491(14) . ?
C57 C60 1.462(12) . ?
C57 C58 1.469(12) . ?
C57 C59 1.472(11) . ?
C58 H58A 0.96 . ?
C58 H58B 0.96 . ?
C58 H58C 0.96 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C61 O25 1.254(11) . ?
C61 O26 1.263(11) . ?
C61 C62 1.535(13) . ?
C62 C65 1.441(11) . ?
C62 C64 1.470(11) . ?
C62 C63 1.482(11) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?
C65 H65A 0.96 . ?
C65 H65B 0.96 . ?
C65 H65C 0.96 . ?
C66 O28 1.229(12) . ?
C66 O27 1.282(11) . ?
C66 C67 1.545(13) . ?
C67 C70 1.472(11) . ?
C67 C68 1.485(11) . ?
C67 C69 1.492(11) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 O29 1.243(11) . ?
C71 O30 1.247(11) . ?
C71 C72 1.554(13) . ?
C72 C74 1.487(11) . ?
C72 C75 1.503(10) . ?
C72 C73 1.507(11) . ?
C73 H73A 0.96 . ?
C73 H73B 0.96 . ?
C73 H73C 0.96 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 O32 1.232(11) . ?
C76 O31 1.257(11) . ?
C76 C77 1.519(13) . ?
C77 C82 1.347(14) . ?
C77 C78 1.375(14) . ?
C78 C79 1.413(15) . ?
C78 H78 0.93 . ?
C79 N80 1.329(15) . ?
C79 H79 0.93 . ?
C81 N80 1.329(14) . ?
C81 C82 1.405(15) . ?
C81 H81 0.93 . ?
C82 H82 0.93 . ?
C91 C92 1.481(16) . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 C93 1.427(15) . ?
C92 H92A 0.97 . ?
C92 H92B 0.97 . ?
C93 N94 1.455(13) . ?
C93 H93A 0.97 . ?
C93 H93B 0.97 . ?
C95 N94 1.429(13) . ?
C95 C96 1.468(15) . ?
C95 H95A 0.97 . ?
C95 H95B 0.97 . ?
C96 C97 1.461(16) . ?
C96 H96A 0.97 . ?
C96 H96B 0.97 . ?
C97 H97A 0.96 . ?
C97 H97B 0.96 . ?
C97 H97C 0.96 . ?
C101 O34 1.240(19) . ?
C101 O33 1.262(19) 5_766 ?
C101 C102 1.61(3) . ?
C102 C104 1.470(13) . ?
C102 C105 1.490(14) . ?
C102 C103 1.494(13) . ?
C103 H10D 0.96 . ?
C103 H10E 0.96 . ?
C103 H10F 0.96 . ?
C104 H10G 0.96 . ?
C104 H10H 0.96 . ?
C104 H10I 0.96 . ?
C105 H10J 0.96 . ?
C105 H10K 0.96 . ?
C105 H10L 0.96 . ?
C106 O36 1.258(19) . ?
C106 O35 1.273(19) 5_766 ?
C106 C107 1.58(3) . ?
C107 C109 1.475(13) . ?
C107 C108 1.477(13) . ?
C107 C110 1.520(14) . ?
C108 H10M 0.96 . ?
C108 H10N 0.96 . ?
C108 H10O 0.96 . ?
C109 H10P 0.96 . ?
C109 H10Q 0.96 . ?
C109 H10R 0.96 . ?
C110 H11A 0.96 . ?
C110 H11B 0.96 . ?
C110 H11C 0.96 . ?
Cr1 F8 1.916(5) . ?
Cr1 O30 1.939(7) . ?
Cr1 O3 1.960(7) . ?
Cr1 O32 1.976(7) . ?
Cr1 O1 1.977(7) . ?
Cr1 F1 1.981(5) . ?
Cr2 F1 1.913(5) . ?
Cr2 O2 1.937(8) . ?
Cr2 O4 1.943(7) . ?
Cr2 F2 1.945(5) . ?
Cr2 O5 1.958(7) . ?
Cr2 O7 1.984(8) . ?
Cr3 O8 1.869(10) . ?
Cr3 F3 1.921(5) . ?
Cr3 F2 1.922(5) . ?
Cr3 O6 1.945(7) . ?
Cr3 O11 1.948(9) . ?
Cr3 O9 1.971(8) . ?
Cr4 F3 1.919(5) . ?
Cr4 F4 1.924(5) . ?
Cr4 O12 1.933(8) . ?
Cr4 O10 1.937(7) . ?
Cr4 O13 1.939(8) . ?
Cr4 O15 1.946(7) . ?
Cr5 F4 1.920(5) . ?
Cr5 F5 1.930(5) . ?
Cr5 O14 1.931(7) . ?
Cr5 O17 1.939(7) . ?
Cr5 O16 1.943(7) . ?
Cr5 O19 1.963(7) . ?
Cr6 F6 1.913(4) . ?
Cr6 F5 1.921(5) . ?
Cr6 O21 1.943(6) . ?
Cr6 O18 1.954(7) . ?
Cr6 O23 1.963(7) . ?
Cr6 O20 1.968(7) . ?
Cr7 F7 1.892(5) . ?
Cr7 O25 1.938(6) . ?
Cr7 O27 1.943(6) . ?
Cr7 F6 1.945(5) . ?
Cr7 O22 1.971(7) . ?
Cr7 O24 1.980(6) . ?
Cr8 O29 1.989(6) . ?
Cr8 F8 1.996(4) . ?
Cr8 O26 1.998(6) . ?
Cr8 F7 2.020(4) . ?
Cr8 O28 2.028(7) . ?
Cr8 O31 2.040(7) . ?
N80 Ru1 2.285(9) . ?
N94 H94A 0.97 . ?
N94 H94B 0.97 . ?
O33 C101 1.262(19) 5_766 ?
O33 Ru1 1.992(10) . ?
O34 Ru1 1.955(10) . ?
O35 C106 1.273(19) 5_766 ?
O35 Ru1 1.969(9) . ?
O36 Ru1 1.999(9) . ?
Ru1 Ru1 2.2660(18) 5_766 ?
C1A Cl3 1.727(17) . ?
C1A Cl6 1.730(19) . ?
C1A Cl1 1.732(19) . ?
C1A H1A 0.98 . ?
C1B Cl2 1.73(2) . ?
C1B Cl4 1.76(2) . ?
C1B Cl7 1.77(2) . ?
C1B H1B 0.98 . ?

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
O1 C1 O2 125.7(11) . . ?
O1 C1 C2 119.0(10) . . ?
O2 C1 C2 115.1(10) . . ?
C5 C2 C4 110.6(10) . . ?
C5 C2 C3 106.9(11) . . ?
C4 C2 C3 107.6(11) . . ?
C5 C2 C1 111.5(10) . . ?
C4 C2 C1 111.4(10) . . ?
C3 C2 C1 108.7(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 125.6(10) . . ?
O3 C6 C7 118.5(11) . . ?
O4 C6 C7 115.9(11) . . ?
C9 C7 C8 111.1(12) . . ?
C9 C7 C10 112.8(13) . . ?
C8 C7 C10 107.3(13) . . ?
C9 C7 C6 106.5(11) . . ?
C8 C7 C6 111.2(11) . . ?
C10 C7 C6 107.9(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 124.6(10) . . ?
O5 C11 C12 117.8(11) . . ?
O6 C11 C12 117.5(11) . . ?
C13 C12 C15 112.1(12) . . ?
C13 C12 C14 108.5(13) . . ?
C15 C12 C14 109.6(12) . . ?
C13 C12 C11 107.4(11) . . ?
C15 C12 C11 112.6(10) . . ?
C14 C12 C11 106.3(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 125.4(10) . . ?
O8 C16 C17 120.6(10) . . ?
O7 C16 C17 112.8(12) . . ?
C18 C17 C19 111.7(13) . . ?
C18 C17 C20 107.5(13) . . ?
C19 C17 C20 108.2(13) . . ?
C18 C17 C16 112.0(11) . . ?
C19 C17 C16 111.0(12) . . ?
C20 C17 C16 106.1(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 123.8(10) . . ?
O10 C21 C22 118.7(11) . . ?
O9 C21 C22 117.5(11) . . ?
C25 C22 C24 114.9(13) . . ?
C25 C22 C23 106.9(14) . . ?
C24 C22 C23 105.4(13) . . ?
C25 C22 C21 111.9(11) . . ?
C24 C22 C21 108.5(11) . . ?
C23 C22 C21 108.8(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 125.4(11) . . ?
O11 C26 C27 120.2(12) . . ?
O12 C26 C27 114.4(12) . . ?
C29 C27 C28 110.8(14) . . ?
C29 C27 C30 111.7(13) . . ?
C28 C27 C30 107.7(13) . . ?
C29 C27 C26 104.0(11) . . ?
C28 C27 C26 113.0(11) . . ?
C30 C27 C26 109.6(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 O14 124.2(10) . . ?
O13 C31 C32 116.1(12) . . ?
O14 C31 C32 119.6(12) . . ?
C35 C32 C34 111.2(13) . . ?
C35 C32 C33 113.8(15) . . ?
C34 C32 C33 106.3(13) . . ?
C35 C32 C31 105.9(13) . . ?
C34 C32 C31 112.3(11) . . ?
C33 C32 C31 107.4(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O15 C36 O16 125.7(9) . . ?
O15 C36 C37 116.7(10) . . ?
O16 C36 C37 117.5(10) . . ?
C38 C37 C40 110.7(11) . . ?
C38 C37 C39 106.8(11) . . ?
C40 C37 C39 111.7(12) . . ?
C38 C37 C36 111.5(10) . . ?
C40 C37 C36 110.1(9) . . ?
C39 C37 C36 105.9(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O17 125.5(9) . . ?
O18 C41 C42 116.2(10) . . ?
O17 C41 C42 118.2(9) . . ?
C43 C42 C45 111.1(10) . . ?
C43 C42 C44 110.5(9) . . ?
C45 C42 C44 109.1(9) . . ?
C43 C42 C41 110.3(9) . . ?
C45 C42 C41 105.9(8) . . ?
C44 C42 C41 109.9(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 124.8(9) . . ?
O20 C46 C47 117.7(9) . . ?
O19 C46 C47 117.4(9) . . ?
C50 C47 C49 108.7(10) . . ?
C50 C47 C48 109.1(11) . . ?
C49 C47 C48 111.0(10) . . ?
C50 C47 C46 109.9(9) . . ?
C49 C47 C46 112.7(9) . . ?
C48 C47 C46 105.4(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 124.7(9) . . ?
O22 C51 C52 117.1(10) . . ?
O21 C51 C52 118.1(10) . . ?
C53 C52 C55 114.3(14) . . ?
C53 C52 C51 106.7(11) . . ?
C55 C52 C51 113.5(10) . . ?
C53 C52 C54 103.7(14) . . ?
C55 C52 C54 108.7(14) . . ?
C51 C52 C54 109.4(12) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.3(9) . . ?
O23 C56 C57 117.6(9) . . ?
O24 C56 C57 117.2(9) . . ?
C60 C57 C58 111.4(14) . . ?
C60 C57 C59 107.4(13) . . ?
C58 C57 C59 108.4(12) . . ?
C60 C57 C56 104.8(11) . . ?
C58 C57 C56 110.5(10) . . ?
C59 C57 C56 114.4(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 126.4(9) . . ?
O25 C61 C62 116.7(9) . . ?
O26 C61 C62 116.8(9) . . ?
C65 C62 C64 110.0(13) . . ?
C65 C62 C63 112.3(12) . . ?
C64 C62 C63 104.7(12) . . ?
C65 C62 C61 109.1(9) . . ?
C64 C62 C61 108.3(9) . . ?
C63 C62 C61 112.3(10) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 126.5(9) . . ?
O28 C66 C67 119.2(9) . . ?
O27 C66 C67 114.1(10) . . ?
C70 C67 C68 111.6(11) . . ?
C70 C67 C69 111.3(11) . . ?
C68 C67 C69 106.5(12) . . ?
C70 C67 C66 110.8(9) . . ?
C68 C67 C66 108.8(9) . . ?
C69 C67 C66 107.7(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 126.4(9) . . ?
O29 C71 C72 118.0(10) . . ?
O30 C71 C72 115.6(9) . . ?
C74 C72 C75 110.3(9) . . ?
C74 C72 C73 109.8(10) . . ?
C75 C72 C73 111.2(9) . . ?
C74 C72 C71 110.2(9) . . ?
C75 C72 C71 110.0(8) . . ?
C73 C72 C71 105.2(8) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O32 C76 O31 128.2(9) . . ?
O32 C76 C77 116.6(10) . . ?
O31 C76 C77 115.2(10) . . ?
C82 C77 C78 118.8(10) . . ?
C82 C77 C76 120.6(10) . . ?
C78 C77 C76 120.4(10) . . ?
C77 C78 C79 117.7(11) . . ?
C77 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
N80 C79 C78 123.6(11) . . ?
N80 C79 H79 118.2 . . ?
C78 C79 H79 118.2 . . ?
N80 C81 C82 121.9(11) . . ?
N80 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C77 C82 C81 120.5(11) . . ?
C77 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C91 117.8(11) . . ?
C93 C92 H92A 107.9 . . ?
C91 C92 H92A 107.9 . . ?
C93 C92 H92B 107.9 . . ?
C91 C92 H92B 107.9 . . ?
H92A C92 H92B 107.2 . . ?
C92 C93 N94 118.7(10) . . ?
C92 C93 H93A 107.6 . . ?
N94 C93 H93A 107.6 . . ?
C92 C93 H93B 107.6 . . ?
N94 C93 H93B 107.6 . . ?
H93A C93 H93B 107.1 . . ?
N94 C95 C96 117.5(10) . . ?
N94 C95 H95A 107.9 . . ?
C96 C95 H95A 107.9 . . ?
N94 C95 H95B 107.9 . . ?
C96 C95 H95B 107.9 . . ?
H95A C95 H95B 107.2 . . ?
C97 C96 C95 116.0(12) . . ?
C97 C96 H96A 108.3 . . ?
C95 C96 H96A 108.3 . . ?
C97 C96 H96B 108.3 . . ?
C95 C96 H96B 108.3 . . ?
H96A C96 H96B 107.4 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O34 C101 O33 127.9(18) . 5_766 ?
O34 C101 C102 116.5(17) . . ?
O33 C101 C102 115.3(17) 5_766 . ?
C104 C102 C105 108.1(18) . . ?
C104 C102 C103 107.9(17) . . ?
C105 C102 C103 110.3(18) . . ?
C104 C102 C101 113.1(19) . . ?
C105 C102 C101 109(2) . . ?
C103 C102 C101 108.3(19) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O36 C106 O35 127.6(16) . 5_766 ?
O36 C106 C107 117.1(16) . . ?
O35 C106 C107 115.2(17) 5_766 . ?
C109 C107 C108 113.6(18) . . ?
C109 C107 C110 112.2(18) . . ?
C108 C107 C110 106.8(17) . . ?
C109 C107 C106 110.6(18) . . ?
C108 C107 C106 109.2(18) . . ?
C110 C107 C106 104(2) . . ?
C107 C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C107 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C107 C109 H10P 109.5 . . ?
C107 C109 H10Q 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
C107 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
F8 Cr1 O30 93.1(3) . . ?
F8 Cr1 O3 90.0(3) . . ?
O30 Cr1 O3 90.2(3) . . ?
F8 Cr1 O32 91.4(2) . . ?
O30 Cr1 O32 95.0(3) . . ?
O3 Cr1 O32 174.5(3) . . ?
F8 Cr1 O1 179.3(3) . . ?
O30 Cr1 O1 87.2(3) . . ?
O3 Cr1 O1 90.6(3) . . ?
O32 Cr1 O1 87.9(3) . . ?
F8 Cr1 F1 86.9(2) . . ?
O30 Cr1 F1 179.0(3) . . ?
O3 Cr1 F1 88.7(2) . . ?
O32 Cr1 F1 86.0(2) . . ?
O1 Cr1 F1 92.8(3) . . ?
F1 Cr2 O2 91.9(3) . . ?
F1 Cr2 O4 91.5(3) . . ?
O2 Cr2 O4 93.0(3) . . ?
F1 Cr2 F2 88.3(2) . . ?
O2 Cr2 F2 178.1(3) . . ?
O4 Cr2 F2 88.9(3) . . ?
F1 Cr2 O5 179.6(3) . . ?
O2 Cr2 O5 87.8(3) . . ?
O4 Cr2 O5 88.2(3) . . ?
F2 Cr2 O5 92.0(3) . . ?
F1 Cr2 O7 89.5(3) . . ?
O2 Cr2 O7 88.4(4) . . ?
O4 Cr2 O7 178.2(3) . . ?
F2 Cr2 O7 89.7(3) . . ?
O5 Cr2 O7 90.8(3) . . ?
O8 Cr3 F3 90.1(3) . . ?
O8 Cr3 F2 92.4(3) . . ?
F3 Cr3 F2 88.3(2) . . ?
O8 Cr3 O6 90.6(4) . . ?
F3 Cr3 O6 179.3(3) . . ?
F2 Cr3 O6 91.8(3) . . ?
O8 Cr3 O11 177.1(3) . . ?
F3 Cr3 O11 91.3(3) . . ?
F2 Cr3 O11 90.1(3) . . ?
O6 Cr3 O11 88.0(4) . . ?
O8 Cr3 O9 87.0(4) . . ?
F3 Cr3 O9 92.5(3) . . ?
F2 Cr3 O9 179.0(3) . . ?
O6 Cr3 O9 87.4(3) . . ?
O11 Cr3 O9 90.4(4) . . ?
F3 Cr4 F4 90.2(2) . . ?
F3 Cr4 O12 91.1(3) . . ?
F4 Cr4 O12 89.7(3) . . ?
F3 Cr4 O10 91.4(3) . . ?
F4 Cr4 O10 177.2(3) . . ?
O12 Cr4 O10 92.5(3) . . ?
F3 Cr4 O13 177.8(3) . . ?
F4 Cr4 O13 91.6(3) . . ?
O12 Cr4 O13 87.6(4) . . ?
O10 Cr4 O13 86.9(3) . . ?
F3 Cr4 O15 90.6(3) . . ?
F4 Cr4 O15 91.2(2) . . ?
O12 Cr4 O15 178.1(3) . . ?
O10 Cr4 O15 86.5(3) . . ?
O13 Cr4 O15 90.7(3) . . ?
F4 Cr5 F5 88.7(2) . . ?
F4 Cr5 O14 91.9(3) . . ?
F5 Cr5 O14 177.6(3) . . ?
F4 Cr5 O17 178.6(3) . . ?
F5 Cr5 O17 92.4(2) . . ?
O14 Cr5 O17 87.0(3) . . ?
F4 Cr5 O16 92.2(3) . . ?
F5 Cr5 O16 90.3(3) . . ?
O14 Cr5 O16 92.0(3) . . ?
O17 Cr5 O16 87.0(3) . . ?
F4 Cr5 O19 88.4(3) . . ?
F5 Cr5 O19 90.5(2) . . ?
O14 Cr5 O19 87.2(3) . . ?
O17 Cr5 O19 92.4(3) . . ?
O16 Cr5 O19 179.0(3) . . ?
F6 Cr6 F5 88.90(19) . . ?
F6 Cr6 O21 93.2(2) . . ?
F5 Cr6 O21 177.5(3) . . ?
F6 Cr6 O18 178.9(3) . . ?
F5 Cr6 O18 90.9(2) . . ?
O21 Cr6 O18 87.0(3) . . ?
F6 Cr6 O23 90.5(2) . . ?
F5 Cr6 O23 88.7(2) . . ?
O21 Cr6 O23 92.6(3) . . ?
O18 Cr6 O23 88.4(3) . . ?
F6 Cr6 O20 89.4(2) . . ?
F5 Cr6 O20 91.5(2) . . ?
O21 Cr6 O20 87.3(3) . . ?
O18 Cr6 O20 91.7(3) . . ?
O23 Cr6 O20 179.8(3) . . ?
F7 Cr7 O25 95.6(2) . . ?
F7 Cr7 O27 92.1(2) . . ?
O25 Cr7 O27 91.9(3) . . ?
F7 Cr7 F6 87.3(2) . . ?
O25 Cr7 F6 176.8(2) . . ?
O27 Cr7 F6 89.3(2) . . ?
F7 Cr7 O22 177.0(2) . . ?
O25 Cr7 O22 87.4(3) . . ?
O27 Cr7 O22 87.6(3) . . ?
F6 Cr7 O22 89.6(2) . . ?
F7 Cr7 O24 88.8(2) . . ?
O25 Cr7 O24 87.8(3) . . ?
O27 Cr7 O24 179.0(3) . . ?
F6 Cr7 O24 91.0(2) . . ?
O22 Cr7 O24 91.5(3) . . ?
O29 Cr8 F8 93.2(2) . . ?
O29 Cr8 O26 89.2(3) . . ?
F8 Cr8 O26 176.9(2) . . ?
O29 Cr8 F7 178.8(2) . . ?
F8 Cr8 F7 85.62(18) . . ?
O26 Cr8 F7 92.0(2) . . ?
O29 Cr8 O28 89.2(3) . . ?
F8 Cr8 O28 89.6(2) . . ?
O26 Cr8 O28 92.4(3) . . ?
F7 Cr8 O28 90.7(2) . . ?
O29 Cr8 O31 92.8(3) . . ?
F8 Cr8 O31 88.6(2) . . ?
O26 Cr8 O31 89.2(3) . . ?
F7 Cr8 O31 87.3(2) . . ?
O28 Cr8 O31 177.4(3) . . ?
Cr2 F1 Cr1 122.1(2) . . ?
Cr3 F2 Cr2 123.2(3) . . ?
Cr4 F3 Cr3 123.7(3) . . ?
Cr5 F4 Cr4 123.7(2) . . ?
Cr6 F5 Cr5 123.4(2) . . ?
Cr6 F6 Cr7 123.2(2) . . ?
Cr7 F7 Cr8 120.1(2) . . ?
Cr1 F8 Cr8 121.9(2) . . ?
C81 N80 C79 117.4(10) . . ?
C81 N80 Ru1 121.3(8) . . ?
C79 N80 Ru1 121.3(8) . . ?
C95 N94 C93 120.0(9) . . ?
C95 N94 H94A 107.3 . . ?
C93 N94 H94A 107.3 . . ?
C95 N94 H94B 107.3 . . ?
C93 N94 H94B 107.3 . . ?
H94A N94 H94B 106.9 . . ?
C1 O1 Cr1 135.2(7) . . ?
C1 O2 Cr2 131.7(8) . . ?
C6 O3 Cr1 132.3(7) . . ?
C6 O4 Cr2 135.3(7) . . ?
C11 O5 Cr2 136.4(8) . . ?
C11 O6 Cr3 131.2(8) . . ?
C16 O7 Cr2 127.7(7) . . ?
C16 O8 Cr3 137.5(7) . . ?
C21 O9 Cr3 134.7(7) . . ?
C21 O10 Cr4 135.4(7) . . ?
C26 O11 Cr3 133.2(8) . . ?
C26 O12 Cr4 135.7(8) . . ?
C31 O13 Cr4 136.3(7) . . ?
C31 O14 Cr5 134.3(7) . . ?
C36 O15 Cr4 134.5(7) . . ?
C36 O16 Cr5 134.4(6) . . ?
C41 O17 Cr5 134.7(6) . . ?
C41 O18 Cr6 133.0(6) . . ?
C46 O19 Cr5 132.3(6) . . ?
C46 O20 Cr6 136.5(6) . . ?
C51 O21 Cr6 134.4(6) . . ?
C51 O22 Cr7 130.8(6) . . ?
C56 O23 Cr6 128.7(6) . . ?
C56 O24 Cr7 135.6(6) . . ?
C61 O25 Cr7 135.7(6) . . ?
C61 O26 Cr8 127.8(6) . . ?
C66 O27 Cr7 128.6(6) . . ?
C66 O28 Cr8 135.1(6) . . ?
C71 O29 Cr8 134.0(6) . . ?
C71 O30 Cr1 133.2(6) . . ?
C76 O31 Cr8 129.6(6) . . ?
C76 O32 Cr1 133.3(6) . . ?
C101 O33 Ru1 116.6(11) 5_766 . ?
C101 O34 Ru1 116.0(11) . . ?
C106 O35 Ru1 115.9(11) 5_766 . ?
C106 O36 Ru1 116.1(10) . . ?
O34 Ru1 O35 91.8(5) . . ?
O34 Ru1 O33 179.4(4) . . ?
O35 Ru1 O33 88.4(6) . . ?
O34 Ru1 O36 90.2(5) . . ?
O35 Ru1 O36 178.0(6) . . ?
O33 Ru1 O36 89.6(6) . . ?
O34 Ru1 Ru1 91.2(3) . 5_766 ?
O35 Ru1 Ru1 90.7(3) . 5_766 ?
O33 Ru1 Ru1 88.2(3) . 5_766 ?
O36 Ru1 Ru1 89.4(3) . 5_766 ?
O34 Ru1 N80 92.3(4) . . ?
O35 Ru1 N80 91.4(4) . . ?
O33 Ru1 N80 88.2(4) . . ?
O36 Ru1 N80 88.4(4) . . ?
Ru1 Ru1 N80 175.8(3) 5_766 . ?
Cl3 C1A Cl6 106.5(14) . . ?
Cl3 C1A Cl1 114.0(14) . . ?
Cl6 C1A Cl1 106.1(15) . . ?
Cl3 C1A H1A 110 . . ?
Cl6 C1A H1A 110 . . ?
Cl1 C1A H1A 110 . . ?
Cl2 C1B Cl4 105.1(15) . . ?
Cl2 C1B Cl7 105.4(16) . . ?
Cl4 C1B Cl7 108.4(17) . . ?
Cl2 C1B H1B 112.5 . . ?
Cl4 C1B H1B 112.5 . . ?
Cl7 C1B H1B 112.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N94 H94B F8 0.97 2.24 2.840(10) 118.7 .
N94 H94B F1 0.97 2.04 2.981(11) 163.2 .
N94 H94A F7 0.97 1.93 2.874(10) 162.9 .
N94 H94A F6 0.97 2.6 3.278(11) 127.1 .
C95 H95B F2 0.97 2.59 3.370(12) 137.7 .
C95 H95A F4 0.97 2.58 3.190(11) 120.9 .
C93 H93B F3 0.97 2.49 3.372(13) 151.7 .
C93 H93A F5 0.97 2.35 3.259(12) 155.4 .
C81 H81 O35 0.93 2.58 3.144(15) 119.5 .
C79 H79 O36 0.93 2.46 3.048(15) 121 .
N94 H94B F8 0.97 2.24 2.840(10) 118.7 .
N94 H94B F1 0.97 2.04 2.981(11) 163.2 .
N94 H94A F7 0.97 1.93 2.874(10) 162.9 .
N94 H94A F6 0.97 2.6 3.278(11) 127.1 .
C95 H95B F2 0.97 2.59 3.370(12) 137.7 .
C95 H95A F4 0.97 2.58 3.190(11) 120.9 .
C93 H93B F3 0.97 2.49 3.372(13) 151.7 .
C93 H93A F5 0.97 2.35 3.259(12) 155.4 .
C81 H81 O35 0.93 2.58 3.144(15) 119.5 .
C79 H79 O36 0.93 2.46 3.048(15) 121 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
####################################################################### 
# 
# 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 
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# 
#######################################################################

data_GT-136a-09
_database_code_depnum_ccdc_archive 'CCDC 1424334'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_chemical_formula_moiety         
'C170 H290 Cr14 F16 N2 Ni2 O72 Rh2, 2(C6 H16 N)'
_chemical_formula_sum            'C182 H322 Cr14 F16 N4 Ni2 O72 Rh2'
_chemical_formula_weight         5073.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.0020 '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 0.3493 0.7246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0216 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3402 1.3137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.9082 1.0951 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   56.127(7)
_cell_length_b                   16.2525(19)
_cell_length_c                   31.418(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.474(2)
_cell_angle_gamma                90.00
_cell_volume                     26670(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1540 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear green'
_exptl_crystal_F_000             10576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94936
_diffrn_reflns_theta_full        23.84
_diffrn_reflns_theta_max         23.84
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_source                   synchrotron
_reflns_number_gt                11603
_reflns_number_total             15783
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         15783
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1307P)²+174.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H5 of C5, H3 of C3, H4 of C4, {H10K,H10L} of C105, {H1CA,H1CB} of C1C,
  {H1BA,H1BB} of C1B, {H10F,H10G} of C101, {H10D,H10E} of N100, H6 of C6
 At 1.5 times of:
  {H9A,H9B,H9C} of C9, {H25A,H25B,H25C} of C25, {H44A,H44B,H44C} of C44,
  {H24A,H24B,H24C} of C24, {H85A,H85B,H85C} of C85, {H66A,H66B,H66C} of C66,
  {H83A,H83B,H83C} of C83, {H29A,H29B,H29C} of C29, {H14A,H14B,H14C} of C14,
  {H35A,H35B,H35C} of C35, {H70A,H70B,H70C} of C70, {H10H,H10I,H10J} of C106,
  {H50A,H50B,H50C} of C50, {H40A,H40B,H40C} of C40, {H46A,H46B,H46C} of C46,
  {H64A,H64B,H64C} of C64, {H79A,H79B,H79C} of C79, {H56A,H56B,H56C} of C56,
  {H34A,H34B,H34C} of C34, {H45A,H45B,H45C} of C45, {H10A,H10B,H10C} of C10,
  {H65A,H65B,H65C} of C65, {H36A,H36B,H36C} of C36, {H26A,H26B,H26C} of C26,
  {H41A,H41B,H41C} of C41, {H51A,H51B,H51C} of C51, {H16A,H16B,H16C} of C16,
  {H19A,H19B,H19C} of C19, {H15A,H15B,H15C} of C15, {H61A,H61B,H61C} of C61,
  {H80A,H80B,H80C} of C80, {H30A,H30B,H30C} of C30, {H1AA,H1AB,H1AC} of C1A,
  {H74A,H74B,H74C} of C74, {H69A,H69B,H69C} of C69, {H60A,H60B,H60C} of C60,
  {H75A,H75B,H75C} of C75, {H55A,H55B,H55C} of C55, {H49A,H49B,H49C} of C49,
  {H81A,H81B,H81C} of C81, {H76A,H76B,H76C} of C76, {H20A,H20B,H20C} of C20,
  {H71A,H71B,H71C} of C71, {H21A,H21B,H21C} of C21, {H31A,H31B,H31C} of C31,
  {H11A,H11B,H11C} of C11, {H59A,H59B,H59C} of C59, {H54A,H54B,H54C} of C54,
  {H39A,H39B,H39C} of C39
2. Uiso/Uaniso restraints and constraints
C63 ~ C65 ~ C64 ~ C66: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 ~ C44 ~ C46 ~ C45: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C23 ~ C24 ~ C25 ~ C26: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C78 ~ C79 ~ C80 ~ C81: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C68 ~ C71 ~ C69 ~ C70: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C58 ~ C61 ~ C59 ~ C60: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C50 ~ C48 ~ C51 ~ C49: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C38 ~ C40 ~ C41 ~ C39: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C29 ~ C28 ~ C30 ~ C31: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C18 ~ C19 ~ C21 ~ C20: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C8 ~ C9 ~ C10 ~ C11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C75 ~ C76 ~ C73 ~ C74: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C14 ~ C15 ~ C13 ~ C16: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C34 ~ C35 ~ C33 ~ C36: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C54 ~ C55 ~ C53 ~ C56: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(Ni1A)=Sof(Cr1A)=1-Sof(Cr1A)=1-Sof(Cr1A)
4.a Secondary CH2 refined with riding coordinates:
 N100(H10D,H10E), C101(H10F,H10G), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C105(H10K,
 H10L)
4.b Me refined with riding coordinates:
 C85(H85A,H85B,H85C), C29(H29A,H29B,H29C), C83(H83A,H83B,H83C), C14(H14A,H14B,
 H14C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C25(H25A,
 H25B,H25C), C66(H66A,H66B,H66C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C45(H45A,H45B,H45C), C34(H34A,H34B,H34C), C56(H56A,H56B,H56C), C79(H79A,H79B,
 H79C), C64(H64A,H64B,H64C), C46(H46A,H46B,H46C), C40(H40A,H40B,H40C), C50(H50A,
 H50B,H50C), C65(H65A,H65B,H65C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C),
 C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C15(H15A,H15B,H15C), C61(H61A,H61B,H61C), C80(H80A,H80B,H80C), C30(H30A,
 H30B,H30C), C39(H39A,H39B,H39C), C54(H54A,H54B,H54C), C59(H59A,H59B,H59C),
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C71(H71A,H71B,
 H71C), C20(H20A,H20B,H20C), C76(H76A,H76B,H76C), C81(H81A,H81B,H81C), C49(H49A,
 H49B,H49C), C55(H55A,H55B,H55C), C75(H75A,H75B,H75C), C60(H60A,H60B,H60C),
 C69(H69A,H69B,H69C), C74(H74A,H74B,H74C), C1A(H1AA,H1AB,H1AC), C106(H10H,H10I,
 H10J), C70(H70A,H70B,H70C)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.484147(11) 0.41776(4) 0.26736(2) 0.0374(2) Uani 1 1 d . . .
Ni1A Ni 0.38033(9) 0.5944(4) 0.4082(2) 0.032(3) Uani 0.47(2) 1 d P A 1
Cr5 Cr 0.39473(2) 1.01271(8) 0.27030(4) 0.0402(3) Uani 1 1 d . A .
Cr3 Cr 0.32720(3) 0.74812(8) 0.13870(4) 0.0441(4) Uani 1 1 d . A .
Cr6 Cr 0.42113(2) 0.94415(8) 0.37943(4) 0.0417(3) Uani 1 1 d . A .
Cr4 Cr 0.36508(3) 0.91656(8) 0.16972(4) 0.0429(4) Uani 1 1 d . A .
Cr2 Cr 0.32258(2) 0.57427(8) 0.19496(4) 0.0403(3) Uani 1 1 d . A .
Cr1A Cr 0.33771(9) 0.5187(5) 0.3065(2) 0.028(3) Uani 0.47(2) 1 d P A 1
Cr7 Cr 0.40730(3) 0.78384(8) 0.43612(4) 0.0470(4) Uani 1 1 d . A .
F6 F 0.40774(8) 0.9255(2) 0.31445(14) 0.0403(10) Uani 1 1 d . . .
F2 F 0.34550(8) 0.5789(3) 0.25688(13) 0.0398(10) Uani 1 1 d . . .
F5 F 0.36973(8) 0.9365(3) 0.23248(14) 0.0406(10) Uani 1 1 d . . .
F1 F 0.35448(8) 0.6122(3) 0.34590(14) 0.0453(11) Uani 1 1 d . . .
F3 F 0.32634(8) 0.6928(2) 0.19192(13) 0.0400(10) Uani 1 1 d . . .
N1 N 0.45426(12) 0.4228(4) 0.2981(2) 0.0397(16) Uani 1 1 d . A .
O34 O 0.53441(10) 0.3274(3) 0.27687(18) 0.0425(13) Uani 1 1 d . . .
O33 O 0.50517(10) 0.3290(3) 0.31070(18) 0.0419(13) Uani 1 1 d . . .
F4 F 0.35762(8) 0.8039(3) 0.17756(13) 0.0419(10) Uani 1 1 d . . .
O36 O 0.49559(10) 0.5078(3) 0.18991(19) 0.0445(13) Uani 1 1 d . . .
F7 F 0.39850(8) 0.8584(3) 0.38454(14) 0.0435(11) Uani 1 1 d . . .
F8 F 0.39717(8) 0.6944(3) 0.39416(14) 0.0440(11) Uani 1 1 d . . .
O19 O 0.37259(12) 1.0299(4) 0.1591(2) 0.0559(15) Uani 1 1 d . . .
O35 O 0.46518(10) 0.5074(3) 0.22183(19) 0.0460(14) Uani 1 1 d . . .
O3 O 0.36223(11) 0.4990(3) 0.42049(18) 0.0479(14) Uani 1 1 d . . .
O25 O 0.44796(10) 0.8625(3) 0.38647(19) 0.0470(14) Uani 1 1 d . . .
O5 O 0.30500(11) 0.5801(4) 0.2881(2) 0.0548(16) Uani 1 1 d . . .
C6 C 0.41019(15) 0.4184(4) 0.2877(3) 0.0368(18) Uani 1 1 d . A .
H6 H 0.3932 0.4035 0.2692 0.044 Uiso 1 1 calc R . .
O6 O 0.29277(10) 0.5899(4) 0.21155(19) 0.0501(14) Uani 1 1 d . . .
O7 O 0.32034(11) 0.4261(4) 0.2657(2) 0.0534(15) Uani 1 1 d . . .
O22 O 0.39449(11) 1.0264(3) 0.37354(18) 0.0465(14) Uani 1 1 d . . .
O28 O 0.41729(13) 0.8765(4) 0.47875(18) 0.0580(16) Uani 1 1 d . . .
O13 O 0.30572(11) 0.8357(4) 0.1486(2) 0.0534(15) Uani 1 1 d . . .
O2 O 0.37147(10) 0.4631(3) 0.32064(17) 0.0420(13) Uani 1 1 d . . .
O1 O 0.40049(10) 0.5280(4) 0.38041(18) 0.0465(14) Uani 1 1 d . . .
O29 O 0.37275(12) 0.7949(4) 0.4363(2) 0.0546(15) Uani 1 1 d . . .
C33 C 0.28587(17) 0.9656(5) 0.1470(3) 0.057(2) Uani 1 1 d U . .
O30 O 0.35958(11) 0.6639(4) 0.43368(18) 0.0507(15) Uani 1 1 d . . .
O23 O 0.41960(11) 1.0909(3) 0.3074(2) 0.0492(14) Uani 1 1 d . . .
O20 O 0.38189(11) 1.0998(3) 0.2248(2) 0.0497(14) Uani 1 1 d . . .
O14 O 0.32897(11) 0.9484(3) 0.15260(18) 0.0486(14) Uani 1 1 d . . .
O24 O 0.44390(10) 1.0301(3) 0.37287(19) 0.0473(14) Uani 1 1 d . . .
O8 O 0.31896(12) 0.4560(4) 0.19562(19) 0.0564(16) Uani 1 1 d . . .
O26 O 0.44240(11) 0.7744(4) 0.4366(2) 0.0541(15) Uani 1 1 d . . .
O10 O 0.34833(11) 0.6620(3) 0.12701(18) 0.0476(14) Uani 1 1 d . . .
C2 C 0.41516(15) 0.4569(5) 0.3297(3) 0.0399(19) Uani 1 1 d . . .
O9 O 0.35189(11) 0.5587(3) 0.17553(18) 0.0467(14) Uani 1 1 d . . .
O15 O 0.32778(13) 0.8053(4) 0.08422(19) 0.0595(17) Uani 1 1 d . . .
O17 O 0.40145(12) 0.8877(4) 0.1871(2) 0.0548(15) Uani 1 1 d . . .
C85 C 0.46230(18) 0.6071(5) 0.1655(3) 0.059(2) Uani 1 1 d . . .
H85A H 0.4742 0.6537 0.1719 0.089 Uiso 1 1 calc R . .
H85B H 0.4472 0.6226 0.1724 0.089 Uiso 1 1 calc R . .
H85C H 0.4570 0.5920 0.1331 0.089 Uiso 1 1 calc R . .
O31 O 0.41750(12) 0.7133(4) 0.48903(18) 0.0570(16) Uani 1 1 d . . .
C63 C 0.48068(16) 0.7629(6) 0.4211(3) 0.056(2) Uani 1 1 d U . .
C8 C 0.3277(2) 0.4171(6) 0.4242(3) 0.064(3) Uani 1 1 d U . .
O4 O 0.32981(11) 0.4663(4) 0.35509(19) 0.0560(16) Uani 1 1 d . . .
O18 O 0.41973(10) 0.9802(3) 0.24314(19) 0.0453(14) Uani 1 1 d . . .
O11 O 0.29945(12) 0.5683(4) 0.13096(19) 0.0538(15) Uani 1 1 d . . .
C32 C 0.30867(17) 0.9119(6) 0.1502(3) 0.045(2) Uani 1 1 d . A .
O32 O 0.40811(12) 0.5807(4) 0.46860(19) 0.0513(15) Uani 1 1 d . . .
C62 C 0.45505(15) 0.8021(5) 0.4134(3) 0.045(2) Uani 1 1 d . A .
C23 C 0.37484(16) 0.5471(6) 0.1254(3) 0.050(2) Uani 1 1 d U . .
O12 O 0.29612(12) 0.6930(4) 0.0989(2) 0.0605(17) Uani 1 1 d . . .
O27 O 0.43454(11) 0.9669(3) 0.44494(19) 0.0521(15) Uani 1 1 d . . .
C22 C 0.35716(15) 0.5939(5) 0.1447(3) 0.0387(19) Uani 1 1 d . A .
C5 C 0.42987(15) 0.4022(5) 0.2732(3) 0.0391(19) Uani 1 1 d . . .
H5 H 0.4262 0.3754 0.2447 0.047 Uiso 1 1 calc R A .
O21 O 0.37095(10) 1.0464(3) 0.29956(18) 0.0441(13) Uani 1 1 d . . .
O16 O 0.36023(13) 0.8950(4) 0.1062(2) 0.0579(16) Uani 1 1 d . . .
C3 C 0.44030(15) 0.4760(5) 0.3555(3) 0.044(2) Uani 1 1 d . A .
H3 H 0.4445 0.5011 0.3846 0.053 Uiso 1 1 calc R . .
C73 C 0.3342(2) 0.7680(7) 0.4513(4) 0.078(3) Uani 1 1 d U . .
C1 C 0.39363(16) 0.4843(5) 0.3449(3) 0.041(2) Uani 1 1 d . A .
C29 C 0.2778(4) 0.5114(10) 0.0390(5) 0.157(8) Uani 1 1 d U A .
H29A H 0.2919 0.5304 0.0301 0.236 Uiso 1 1 calc R . .
H29B H 0.2643 0.4880 0.0122 0.236 Uiso 1 1 calc R . .
H29C H 0.2841 0.4693 0.0628 0.236 Uiso 1 1 calc R . .
C43 C 0.44692(17) 0.9093(5) 0.2129(3) 0.055(2) Uani 1 1 d U . .
C12 C 0.28902(16) 0.5966(5) 0.2497(3) 0.046(2) Uani 1 1 d . A .
C84 C 0.47529(16) 0.5355(5) 0.1945(3) 0.046(2) Uani 1 1 d . . .
C58 C 0.45831(18) 1.1581(6) 0.3530(3) 0.063(3) Uani 1 1 d U . .
C7 C 0.34138(18) 0.4638(6) 0.3981(3) 0.052(2) Uani 1 1 d . A .
C42 C 0.42066(17) 0.9268(6) 0.2142(3) 0.048(2) Uani 1 1 d . A .
C83 C 0.53661(18) 0.2243(5) 0.3319(3) 0.055(2) Uani 1 1 d . . .
H83A H 0.5358 0.1792 0.3106 0.082 Uiso 1 1 calc R . .
H83B H 0.5274 0.2084 0.3517 0.082 Uiso 1 1 calc R . .
H83C H 0.5545 0.2358 0.3506 0.082 Uiso 1 1 calc R . .
C67 C 0.42949(18) 0.9401(6) 0.4790(3) 0.055(2) Uani 1 1 d . A .
C14 C 0.2635(2) 0.6489(8) 0.2949(4) 0.087(4) Uani 1 1 d U A .
H14A H 0.2683 0.6005 0.3149 0.130 Uiso 1 1 calc R . .
H14B H 0.2465 0.6678 0.2927 0.130 Uiso 1 1 calc R . .
H14C H 0.2760 0.6929 0.3078 0.130 Uiso 1 1 calc R . .
C18 C 0.3011(4) 0.3295(8) 0.2065(5) 0.128(6) Uani 1 1 d U . .
C57 C 0.43931(18) 1.0869(5) 0.3436(3) 0.049(2) Uani 1 1 d . . .
C17 C 0.31489(18) 0.4097(5) 0.2248(3) 0.051(2) Uani 1 1 d . A .
C68 C 0.4393(3) 0.9927(7) 0.5221(4) 0.092(4) Uani 1 1 d U . .
C27 C 0.28891(18) 0.6195(6) 0.0997(3) 0.057(2) Uani 1 1 d . A .
C35 C 0.2760(3) 1.0002(10) 0.0991(5) 0.131(6) Uani 1 1 d U A .
H35A H 0.2895 1.0323 0.0942 0.196 Uiso 1 1 calc R . .
H35B H 0.2612 1.0358 0.0952 0.196 Uiso 1 1 calc R . .
H35C H 0.2707 0.9550 0.0770 0.196 Uiso 1 1 calc R . .
C4 C 0.45928(16) 0.4589(5) 0.3391(3) 0.046(2) Uani 1 1 d . . .
H4 H 0.4765 0.4730 0.3571 0.055 Uiso 1 1 calc R A .
C28 C 0.2665(2) 0.5880(7) 0.0583(4) 0.088(4) Uani 1 1 d U . .
C24 C 0.39564(17) 0.5019(6) 0.1641(3) 0.056(2) Uani 1 1 d U A .
H24A H 0.4058 0.5418 0.1869 0.083 Uiso 1 1 calc R . .
H24B H 0.4068 0.4719 0.1516 0.083 Uiso 1 1 calc R . .
H24C H 0.3876 0.4629 0.1786 0.083 Uiso 1 1 calc R . .
C82 C 0.52462(16) 0.2993(5) 0.3054(3) 0.043(2) Uani 1 1 d . . .
C72 C 0.35768(17) 0.7388(6) 0.4389(3) 0.052(2) Uani 1 1 d . A .
C13 C 0.26288(18) 0.6258(6) 0.2465(4) 0.062(3) Uani 1 1 d U . .
C44 C 0.4454(2) 0.8430(7) 0.1775(4) 0.084(3) Uani 1 1 d U A .
H44A H 0.4384 0.7923 0.1853 0.126 Uiso 1 1 calc R . .
H44B H 0.4625 0.8323 0.1774 0.126 Uiso 1 1 calc R . .
H44C H 0.4342 0.8619 0.1472 0.126 Uiso 1 1 calc R . .
C25 C 0.3866(2) 0.6060(6) 0.1009(3) 0.069(3) Uani 1 1 d U A .
H25A H 0.3730 0.6332 0.0758 0.103 Uiso 1 1 calc R . .
H25B H 0.3977 0.5753 0.0886 0.103 Uiso 1 1 calc R . .
H25C H 0.3968 0.6476 0.1225 0.103 Uiso 1 1 calc R . .
C66 C 0.49274(17) 0.7967(6) 0.3880(3) 0.061(2) Uani 1 1 d U A .
H66A H 0.4814 0.7852 0.3564 0.092 Uiso 1 1 calc R . .
H66B H 0.5094 0.7702 0.3941 0.092 Uiso 1 1 calc R . .
H66C H 0.4951 0.8562 0.3923 0.092 Uiso 1 1 calc R . .
C9 C 0.3449(4) 0.3966(13) 0.4705(5) 0.206(12) Uani 1 1 d U A .
H9A H 0.3590 0.3624 0.4689 0.309 Uiso 1 1 calc R . .
H9B H 0.3355 0.3663 0.4862 0.309 Uiso 1 1 calc R . .
H9C H 0.3519 0.4473 0.4873 0.309 Uiso 1 1 calc R . .
C10 C 0.3126(2) 0.3447(7) 0.3973(4) 0.084(3) Uani 1 1 d U A .
H10A H 0.2998 0.3643 0.3685 0.126 Uiso 1 1 calc R . .
H10B H 0.3041 0.3165 0.4153 0.126 Uiso 1 1 calc R . .
H10C H 0.3243 0.3063 0.3907 0.126 Uiso 1 1 calc R . .
C45 C 0.45718(19) 0.9883(6) 0.2006(4) 0.068(3) Uani 1 1 d U A .
H45A H 0.4455 1.0075 0.1706 0.102 Uiso 1 1 calc R . .
H45B H 0.4741 0.9781 0.1993 0.102 Uiso 1 1 calc R . .
H45C H 0.4585 1.0303 0.2237 0.102 Uiso 1 1 calc R . .
C34 C 0.2955(2) 1.0390(7) 0.1805(5) 0.097(4) Uani 1 1 d U A .
H34A H 0.3037 1.0181 0.2118 0.145 Uiso 1 1 calc R . .
H34B H 0.2810 1.0742 0.1788 0.145 Uiso 1 1 calc R . .
H34C H 0.3079 1.0711 0.1722 0.145 Uiso 1 1 calc R . .
C47 C 0.37644(16) 1.0951(6) 0.1817(3) 0.054(2) Uani 1 1 d . A .
C77 C 0.41950(18) 0.6359(6) 0.4960(3) 0.056(2) Uani 1 1 d . A .
C56 C 0.33097(18) 1.1095(6) 0.3210(4) 0.066(3) Uani 1 1 d U A .
H56A H 0.3306 1.1250 0.2906 0.099 Uiso 1 1 calc R . .
H56B H 0.3201 1.1470 0.3302 0.099 Uiso 1 1 calc R . .
H56C H 0.3246 1.0530 0.3201 0.099 Uiso 1 1 calc R . .
C52 C 0.37541(17) 1.0558(5) 0.3413(3) 0.048(2) Uani 1 1 d . A .
C78 C 0.4372(2) 0.6110(7) 0.5445(3) 0.078(3) Uani 1 1 d U . .
C53 C 0.3578(2) 1.1144(7) 0.3547(3) 0.075(3) Uani 1 1 d U . .
C38 C 0.3404(2) 0.8691(7) 0.0266(3) 0.076(3) Uani 1 1 d U . .
C79 C 0.46217(19) 0.6580(8) 0.5584(3) 0.083(3) Uani 1 1 d U A .
H79A H 0.4706 0.6463 0.5367 0.125 Uiso 1 1 calc R . .
H79B H 0.4734 0.6411 0.5892 0.125 Uiso 1 1 calc R . .
H79C H 0.4587 0.7171 0.5583 0.125 Uiso 1 1 calc R . .
C37 C 0.3431(2) 0.8543(6) 0.0770(3) 0.051(2) Uani 1 1 d . A .
C64 C 0.49796(18) 0.7854(7) 0.4708(3) 0.070(3) Uani 1 1 d U A .
H64A H 0.4994 0.8453 0.4740 0.106 Uiso 1 1 calc R . .
H64B H 0.5150 0.7615 0.4779 0.106 Uiso 1 1 calc R . .
H64C H 0.4904 0.7635 0.4921 0.106 Uiso 1 1 calc R . .
C46 C 0.46422(19) 0.8815(7) 0.2614(4) 0.083(4) Uani 1 1 d U A .
H46A H 0.4653 0.9256 0.2833 0.125 Uiso 1 1 calc R . .
H46B H 0.4814 0.8692 0.2618 0.125 Uiso 1 1 calc R . .
H46C H 0.4570 0.8321 0.2699 0.125 Uiso 1 1 calc R . .
C40 C 0.3651(3) 0.8330(10) 0.0238(4) 0.119(5) Uani 1 1 d U A .
H40A H 0.3800 0.8608 0.0461 0.179 Uiso 1 1 calc R . .
H40B H 0.3652 0.8413 -0.0071 0.179 Uiso 1 1 calc R . .
H40C H 0.3660 0.7740 0.0306 0.179 Uiso 1 1 calc R . .
C50 C 0.3477(2) 1.1867(6) 0.1239(4) 0.074(3) Uani 1 1 d U A .
H50A H 0.3426 1.1400 0.1028 0.111 Uiso 1 1 calc R . .
H50B H 0.3463 1.2377 0.1065 0.111 Uiso 1 1 calc R . .
H50C H 0.3366 1.1900 0.1416 0.111 Uiso 1 1 calc R . .
C65 C 0.4775(2) 0.6686(6) 0.4159(4) 0.080(3) Uani 1 1 d U A .
H65A H 0.4705 0.6475 0.4381 0.120 Uiso 1 1 calc R . .
H65B H 0.4942 0.6432 0.4213 0.120 Uiso 1 1 calc R . .
H65C H 0.4657 0.6554 0.3848 0.120 Uiso 1 1 calc R . .
C36 C 0.2664(2) 0.9198(7) 0.1592(5) 0.095(4) Uani 1 1 d U A .
H36A H 0.2602 0.8729 0.1385 0.143 Uiso 1 1 calc R . .
H36B H 0.2520 0.9564 0.1564 0.143 Uiso 1 1 calc R . .
H36C H 0.2741 0.9000 0.1908 0.143 Uiso 1 1 calc R . .
C26 C 0.3577(2) 0.4829(7) 0.0928(4) 0.075(3) Uani 1 1 d U A .
H26A H 0.3506 0.4461 0.1099 0.113 Uiso 1 1 calc R . .
H26B H 0.3678 0.4507 0.0791 0.113 Uiso 1 1 calc R . .
H26C H 0.3437 0.5106 0.0687 0.113 Uiso 1 1 calc R . .
C48 C 0.3746(2) 1.1754(6) 0.1554(4) 0.076(3) Uani 1 1 d U . .
C41 C 0.3183(3) 0.8177(8) -0.0061(3) 0.102(4) Uani 1 1 d U A .
H41A H 0.3216 0.7592 0.0013 0.154 Uiso 1 1 calc R . .
H41B H 0.3170 0.8274 -0.0377 0.154 Uiso 1 1 calc R . .
H41C H 0.3023 0.8337 -0.0028 0.154 Uiso 1 1 calc R . .
C51 C 0.3905(3) 1.1612(11) 0.1243(6) 0.155(8) Uani 1 1 d U A .
H51A H 0.4083 1.1482 0.1435 0.233 Uiso 1 1 calc R . .
H51B H 0.3901 1.2111 0.1066 0.233 Uiso 1 1 calc R . .
H51C H 0.3832 1.1152 0.1034 0.233 Uiso 1 1 calc R . .
C16 C 0.2449(2) 0.5559(9) 0.2288(5) 0.104(4) Uani 1 1 d U A .
H16A H 0.2446 0.5399 0.1985 0.155 Uiso 1 1 calc R . .
H16B H 0.2277 0.5725 0.2265 0.155 Uiso 1 1 calc R . .
H16C H 0.2506 0.5091 0.2498 0.155 Uiso 1 1 calc R . .
C19 C 0.2967(3) 0.3140(7) 0.1586(4) 0.096(4) Uani 1 1 d U A .
H19A H 0.2854 0.3565 0.1396 0.144 Uiso 1 1 calc R . .
H19B H 0.2888 0.2599 0.1498 0.144 Uiso 1 1 calc R . .
H19C H 0.3131 0.3153 0.1542 0.144 Uiso 1 1 calc R . .
C15 C 0.2547(3) 0.7013(8) 0.2144(5) 0.108(5) Uani 1 1 d U A .
H15A H 0.2671 0.7458 0.2265 0.163 Uiso 1 1 calc R . .
H15B H 0.2377 0.7198 0.2126 0.163 Uiso 1 1 calc R . .
H15C H 0.2540 0.6860 0.1839 0.163 Uiso 1 1 calc R . .
C61 C 0.4604(3) 1.1845(9) 0.3075(5) 0.118(5) Uani 1 1 d U . .
H61A H 0.4663 1.1379 0.2942 0.177 Uiso 1 1 calc R . .
H61B H 0.4726 1.2300 0.3130 0.177 Uiso 1 1 calc R . .
H61C H 0.4436 1.2025 0.2863 0.177 Uiso 1 1 calc R . .
C80 C 0.4226(3) 0.6378(11) 0.5760(4) 0.127(6) Uani 1 1 d U A .
H80A H 0.4197 0.6973 0.5734 0.191 Uiso 1 1 calc R . .
H80B H 0.4328 0.6236 0.6078 0.191 Uiso 1 1 calc R . .
H80C H 0.4061 0.6092 0.5665 0.191 Uiso 1 1 calc R . .
C30 C 0.2573(3) 0.6476(9) 0.0218(4) 0.139(7) Uani 1 1 d U A .
H30A H 0.2715 0.6659 0.0131 0.208 Uiso 1 1 calc R . .
H30B H 0.2501 0.6950 0.0322 0.208 Uiso 1 1 calc R . .
H30C H 0.2440 0.6225 -0.0047 0.208 Uiso 1 1 calc R . .
C39 C 0.3349(5) 0.9560(9) 0.0159(4) 0.180(10) Uani 1 1 d U A .
H39A H 0.3186 0.9703 0.0188 0.270 Uiso 1 1 calc R . .
H39B H 0.3337 0.9667 -0.0155 0.270 Uiso 1 1 calc R . .
H39C H 0.3486 0.9895 0.0371 0.270 Uiso 1 1 calc R . .
C54 C 0.3678(3) 1.2025(9) 0.3488(7) 0.158(8) Uani 1 1 d U A .
H54A H 0.3676 1.2085 0.3176 0.237 Uiso 1 1 calc R . .
H54B H 0.3854 1.2095 0.3707 0.237 Uiso 1 1 calc R . .
H54C H 0.3567 1.2444 0.3544 0.237 Uiso 1 1 calc R . .
C59 C 0.4447(3) 1.2324(7) 0.3664(6) 0.124(5) Uani 1 1 d U . .
H59A H 0.4287 1.2449 0.3410 0.187 Uiso 1 1 calc R . .
H59B H 0.4560 1.2807 0.3729 0.187 Uiso 1 1 calc R . .
H59C H 0.4410 1.2182 0.3936 0.187 Uiso 1 1 calc R . .
C11 C 0.3088(4) 0.4772(10) 0.4312(7) 0.163(8) Uani 1 1 d U A .
H11A H 0.3181 0.5250 0.4483 0.245 Uiso 1 1 calc R . .
H11B H 0.2996 0.4502 0.4484 0.245 Uiso 1 1 calc R . .
H11C H 0.2966 0.4951 0.4014 0.245 Uiso 1 1 calc R . .
C31 C 0.2475(3) 0.5499(10) 0.0747(5) 0.127(6) Uani 1 1 d U A .
H31A H 0.2345 0.5209 0.0494 0.190 Uiso 1 1 calc R . .
H31B H 0.2392 0.5928 0.0864 0.190 Uiso 1 1 calc R . .
H31C H 0.2562 0.5108 0.0992 0.190 Uiso 1 1 calc R . .
C21 C 0.2696(3) 0.3540(10) 0.2010(8) 0.159(8) Uani 1 1 d . A .
H21A H 0.2693 0.3702 0.2309 0.239 Uiso 1 1 calc R . .
H21B H 0.2586 0.3058 0.1897 0.239 Uiso 1 1 calc R . .
H21C H 0.2633 0.3995 0.1794 0.239 Uiso 1 1 calc R . .
C71 C 0.4342(4) 1.0850(8) 0.5096(6) 0.137(6) Uani 1 1 d U A .
H71A H 0.4428 1.1008 0.4887 0.205 Uiso 1 1 calc R . .
H71B H 0.4409 1.1183 0.5375 0.205 Uiso 1 1 calc R . .
H71C H 0.4158 1.0942 0.4948 0.205 Uiso 1 1 calc R . .
C20 C 0.3051(3) 0.2670(8) 0.2372(5) 0.160(9) Uani 1 1 d U A .
H20A H 0.3235 0.2561 0.2515 0.239 Uiso 1 1 calc R . .
H20B H 0.2963 0.2174 0.2214 0.239 Uiso 1 1 calc R . .
H20C H 0.2983 0.2826 0.2608 0.239 Uiso 1 1 calc R . .
C76 C 0.3377(3) 0.7244(15) 0.4968(5) 0.181(9) Uani 1 1 d U A .
H76A H 0.3379 0.6647 0.4926 0.271 Uiso 1 1 calc R . .
H76B H 0.3235 0.7392 0.5064 0.271 Uiso 1 1 calc R . .
H76C H 0.3539 0.7417 0.5203 0.271 Uiso 1 1 calc R . .
C81 C 0.4417(4) 0.5185(10) 0.5467(5) 0.190(10) Uani 1 1 d U A .
H81A H 0.4253 0.4899 0.5393 0.285 Uiso 1 1 calc R . .
H81B H 0.4531 0.5032 0.5777 0.285 Uiso 1 1 calc R . .
H81C H 0.4496 0.5029 0.5247 0.285 Uiso 1 1 calc R . .
C49 C 0.3843(5) 1.2441(9) 0.1866(5) 0.248(15) Uani 1 1 d U A .
H49A H 0.3741 1.2498 0.2061 0.373 Uiso 1 1 calc R . .
H49B H 0.3830 1.2948 0.1691 0.373 Uiso 1 1 calc R . .
H49C H 0.4022 1.2341 0.2058 0.373 Uiso 1 1 calc R . .
C55 C 0.3595(4) 1.0972(17) 0.4016(5) 0.248(14) Uani 1 1 d U A .
H55A H 0.3493 1.1378 0.4107 0.372 Uiso 1 1 calc R . .
H55B H 0.3774 1.1003 0.4224 0.372 Uiso 1 1 calc R . .
H55C H 0.3528 1.0419 0.4029 0.372 Uiso 1 1 calc R . .
C75 C 0.3329(4) 0.8569(10) 0.4526(10) 0.244(13) Uani 1 1 d U A .
H75A H 0.3484 0.8781 0.4766 0.366 Uiso 1 1 calc R . .
H75B H 0.3178 0.8732 0.4592 0.366 Uiso 1 1 calc R . .
H75C H 0.3317 0.8795 0.4230 0.366 Uiso 1 1 calc R . .
C60 C 0.4824(2) 1.1409(8) 0.3895(5) 0.124(6) Uani 1 1 d U . .
H60A H 0.4794 1.1288 0.4176 0.186 Uiso 1 1 calc R . .
H60B H 0.4937 1.1889 0.3943 0.186 Uiso 1 1 calc R . .
H60C H 0.4905 1.0933 0.3811 0.186 Uiso 1 1 calc R . .
C69 C 0.4684(4) 0.9960(13) 0.5340(6) 0.207(11) Uani 1 1 d U A .
H69A H 0.4754 0.9401 0.5391 0.311 Uiso 1 1 calc R . .
H69B H 0.4764 1.0288 0.5619 0.311 Uiso 1 1 calc R . .
H69C H 0.4720 1.0214 0.5087 0.311 Uiso 1 1 calc R . .
C74 C 0.3106(2) 0.7336(9) 0.4181(5) 0.112(5) Uani 1 1 d U A .
H74A H 0.3083 0.7537 0.3874 0.167 Uiso 1 1 calc R . .
H74B H 0.2961 0.7508 0.4261 0.167 Uiso 1 1 calc R . .
H74C H 0.3118 0.6735 0.4187 0.167 Uiso 1 1 calc R . .
C1A C 0.42919(19) 0.6606(6) 0.2710(3) 0.063(3) Uani 1 1 d . . .
H1AA H 0.4225 0.6606 0.2375 0.095 Uiso 1 1 calc R . .
H1AB H 0.4402 0.6124 0.2823 0.095 Uiso 1 1 calc R . .
H1AC H 0.4392 0.7108 0.2823 0.095 Uiso 1 1 calc R . .
N100 N 0.37100(17) 0.7307(6) 0.2969(3) 0.078(3) Uani 1 1 d . . .
H10D H 0.3780 0.7245 0.3282 0.094 Uiso 1 1 calc R . .
H10E H 0.3617 0.6837 0.2855 0.094 Uiso 1 1 calc R . .
C101 C 0.39171(18) 0.7322(5) 0.2808(3) 0.055(2) Uani 1 1 d . . .
H10F H 0.4031 0.7783 0.2960 0.065 Uiso 1 1 calc R . .
H10G H 0.3846 0.7445 0.2476 0.065 Uiso 1 1 calc R . .
C1B C 0.35296(19) 0.7978(5) 0.2877(3) 0.058(2) Uani 1 1 d . . .
H1BA H 0.3445 0.8031 0.2541 0.070 Uiso 1 1 calc R . .
H1BB H 0.3628 0.8490 0.2990 0.070 Uiso 1 1 calc R . .
C1C C 0.4074(2) 0.6574(8) 0.2875(4) 0.088(4) Uani 1 1 d . . .
H1CA H 0.3960 0.6113 0.2718 0.106 Uiso 1 1 calc R . .
H1CB H 0.4144 0.6445 0.3206 0.106 Uiso 1 1 calc R . .
C106 C 0.3144(2) 0.8622(7) 0.2960(4) 0.090(4) Uani 1 1 d . . .
H10H H 0.3062 0.8680 0.2628 0.135 Uiso 1 1 calc R . .
H10I H 0.3234 0.9132 0.3091 0.135 Uiso 1 1 calc R . .
H10J H 0.3013 0.8510 0.3091 0.135 Uiso 1 1 calc R . .
C105 C 0.3330(2) 0.7930(8) 0.3069(5) 0.095(4) Uani 1 1 d . . .
H10K H 0.3413 0.7891 0.3406 0.114 Uiso 1 1 calc R . .
H10L H 0.3233 0.7414 0.2961 0.114 Uiso 1 1 calc R . .
C70 C 0.4367(6) 0.9491(15) 0.5595(5) 0.303(17) Uani 1 1 d U A .
H70A H 0.4187 0.9342 0.5520 0.454 Uiso 1 1 calc R . .
H70B H 0.4424 0.9841 0.5868 0.454 Uiso 1 1 calc R . .
H70C H 0.4471 0.8991 0.5655 0.454 Uiso 1 1 calc R . .
Cr1B Cr 0.38002(16) 0.5946(6) 0.4072(3) 0.061(5) Uani 0.53(2) 1 d P A 2
Ni1B Ni 0.33781(12) 0.5202(5) 0.3060(2) 0.062(3) Uani 0.53(2) 1 d P A 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
Rh1 Rh1 2.4036(12) 2_655 ?
Rh1 N1 2.223(6) . ?
Rh1 O34 2.028(5) 2_655 ?
Rh1 O33 2.037(5) . ?
Rh1 O36 2.029(5) 2_655 ?
Rh1 O35 2.047(5) . ?
Ni1A F1 1.986(7) . ?
Ni1A F8 2.009(7) . ?
Ni1A O3 1.967(8) . ?
Ni1A O1 1.984(8) . ?
Ni1A O30 1.988(8) . ?
Ni1A O32 1.978(8) . ?
Cr5 F6 1.930(4) . ?
Cr5 F5 1.922(4) . ?
Cr5 O23 1.932(6) . ?
Cr5 O20 1.953(6) . ?
Cr5 O18 1.963(5) . ?
Cr5 O21 1.955(5) . ?
Cr3 F3 1.915(4) . ?
Cr3 F4 1.924(4) . ?
Cr3 O13 1.963(6) . ?
Cr3 O10 1.954(5) . ?
Cr3 O15 1.959(6) . ?
Cr3 O12 1.953(6) . ?
Cr6 F6 1.924(4) . ?
Cr6 F7 1.931(4) . ?
Cr6 O25 1.959(6) . ?
Cr6 O22 1.963(6) . ?
Cr6 O24 1.955(5) . ?
Cr6 O27 1.951(6) . ?
Cr4 F5 1.919(4) . ?
Cr4 F4 1.914(4) . ?
Cr4 O19 1.946(6) . ?
Cr4 O14 1.966(6) . ?
Cr4 O17 1.967(6) . ?
Cr4 O16 1.945(6) . ?
Cr2 F2 1.901(4) . ?
Cr2 F3 1.944(4) . ?
Cr2 O6 1.943(5) . ?
Cr2 O8 1.934(6) . ?
Cr2 O9 1.969(5) . ?
Cr2 O11 1.956(6) . ?
Cr1A F2 2.019(8) . ?
Cr1A F1 1.969(9) . ?
Cr1A O5 1.981(8) . ?
Cr1A O7 1.986(10) . ?
Cr1A O2 1.996(7) . ?
Cr1A O4 1.936(9) . ?
Cr7 F7 1.937(4) . ?
Cr7 F8 1.905(4) . ?
Cr7 O28 1.957(6) . ?
Cr7 O29 1.950(6) . ?
Cr7 O26 1.970(6) . ?
Cr7 O31 1.925(6) . ?
F2 Ni1B 1.991(7) . ?
F1 Cr1B 1.957(9) . ?
F1 Ni1B 1.956(8) . ?
N1 C5 1.347(10) . ?
N1 C4 1.347(10) . ?
O34 Rh1 2.028(5) 2_655 ?
O34 C82 1.295(9) . ?
O33 C82 1.259(9) . ?
O36 Rh1 2.029(5) 2_655 ?
O36 C84 1.281(9) . ?
F8 Cr1B 2.003(10) . ?
O19 C47 1.250(11) . ?
O35 C84 1.275(10) . ?
O3 C7 1.261(10) . ?
O3 Cr1B 1.972(10) . ?
O25 C62 1.261(9) . ?
O5 C12 1.240(10) . ?
O5 Ni1B 1.974(9) . ?
C6 H6 0.9500 . ?
C6 C2 1.393(11) . ?
C6 C5 1.366(11) . ?
O6 C12 1.296(10) . ?
O7 C17 1.235(10) . ?
O7 Ni1B 1.998(10) . ?
O22 C52 1.268(10) . ?
O28 C67 1.238(11) . ?
O13 C32 1.247(10) . ?
O2 C1 1.246(9) . ?
O2 Ni1B 2.000(9) . ?
O1 C1 1.259(10) . ?
O1 Cr1B 1.978(10) . ?
O29 C72 1.265(10) . ?
C33 C32 1.522(12) . ?
C33 C35 1.507(16) . ?
C33 C34 1.552(14) . ?
C33 C36 1.485(14) . ?
O30 C72 1.239(11) . ?
O30 Cr1B 1.993(10) . ?
O23 C57 1.265(10) . ?
O20 C47 1.276(11) . ?
O14 C32 1.262(10) . ?
O24 C57 1.259(10) . ?
O8 C17 1.270(10) . ?
O26 C62 1.272(10) . ?
O10 C22 1.257(9) . ?
C2 C3 1.381(11) . ?
C2 C1 1.519(11) . ?
O9 C22 1.250(9) . ?
O15 C37 1.253(11) . ?
O17 C42 1.271(10) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C84 1.493(12) . ?
O31 C77 1.275(11) . ?
C63 C62 1.510(12) . ?
C63 C66 1.535(13) . ?
C63 C64 1.551(13) . ?
C63 C65 1.544(13) . ?
C8 C7 1.516(12) . ?
C8 C9 1.461(17) . ?
C8 C10 1.513(14) . ?
C8 C11 1.514(17) . ?
O4 C7 1.267(10) . ?
O4 Ni1B 1.964(8) . ?
O18 C42 1.273(10) . ?
O11 C27 1.258(11) . ?
O32 C77 1.247(11) . ?
O32 Cr1B 2.007(10) . ?
C23 C22 1.541(11) . ?
C23 C24 1.531(12) . ?
C23 C25 1.523(12) . ?
C23 C26 1.530(13) . ?
O12 C27 1.264(11) . ?
O27 C67 1.278(10) . ?
C5 H5 0.9500 . ?
O21 C52 1.250(10) . ?
O16 C37 1.247(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(11) . ?
C73 C72 1.575(13) . ?
C73 C76 1.54(2) . ?
C73 C75 1.448(19) . ?
C73 C74 1.463(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.614(19) . ?
C43 C42 1.515(12) . ?
C43 C44 1.529(14) . ?
C43 C45 1.514(12) . ?
C43 C46 1.544(14) . ?
C12 C13 1.509(12) . ?
C58 C57 1.528(12) . ?
C58 C61 1.539(16) . ?
C58 C59 1.566(16) . ?
C58 C60 1.443(14) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C82 1.489(11) . ?
C67 C68 1.525(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.557(14) . ?
C18 C17 1.518(15) . ?
C18 C19 1.457(17) . ?
C18 C21 1.76(2) . ?
C18 C20 1.362(18) . ?
C68 C71 1.552(17) . ?
C68 C69 1.54(2) . ?
C68 C70 1.426(19) . ?
C27 C28 1.530(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C4 H4 0.9500 . ?
C28 C30 1.443(16) . ?
C28 C31 1.478(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 C16 1.487(16) . ?
C13 C15 1.545(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C47 C48 1.527(13) . ?
C77 C78 1.538(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C53 1.492(14) . ?
C52 C53 1.539(13) . ?
C78 C79 1.512(15) . ?
C78 C80 1.559(17) . ?
C78 C81 1.522(18) . ?
C53 C54 1.57(2) . ?
C53 C55 1.469(18) . ?
C38 C37 1.554(12) . ?
C38 C40 1.538(17) . ?
C38 C41 1.533(16) . ?
C38 C39 1.459(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.480(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C48 C51 1.57(2) . ?
C48 C49 1.454(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1C 1.496(14) . ?
N100 H10D 0.9200 . ?
N100 H10E 0.9200 . ?
N100 C101 1.429(12) . ?
N100 C1B 1.444(12) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C1C 1.470(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C105 1.456(14) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 C105 1.485(15) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
N1 Rh1 Rh1 177.62(16) . 2_655 ?
O34 Rh1 Rh1 88.21(14) 2_655 2_655 ?
O34 Rh1 N1 92.6(2) 2_655 . ?
O34 Rh1 O33 88.4(2) 2_655 . ?
O34 Rh1 O36 176.6(2) 2_655 2_655 ?
O34 Rh1 O35 91.8(2) 2_655 . ?
O33 Rh1 Rh1 87.68(15) . 2_655 ?
O33 Rh1 N1 94.6(2) . . ?
O33 Rh1 O35 175.7(2) . . ?
O36 Rh1 Rh1 88.37(15) 2_655 2_655 ?
O36 Rh1 N1 90.9(2) 2_655 . ?
O36 Rh1 O33 91.2(2) 2_655 . ?
O36 Rh1 O35 88.4(2) 2_655 . ?
O35 Rh1 Rh1 87.99(15) . 2_655 ?
O35 Rh1 N1 89.7(2) . . ?
F1 Ni1A F8 84.1(3) . . ?
F1 Ni1A O30 89.4(3) . . ?
O3 Ni1A F1 93.7(3) . . ?
O3 Ni1A F8 177.3(4) . . ?
O3 Ni1A O1 94.4(4) . . ?
O3 Ni1A O30 87.1(3) . . ?
O3 Ni1A O32 90.3(4) . . ?
O1 Ni1A F1 88.5(3) . . ?
O1 Ni1A F8 87.3(3) . . ?
O1 Ni1A O30 177.5(4) . . ?
O30 Ni1A F8 91.2(3) . . ?
O32 Ni1A F1 175.4(4) . . ?
O32 Ni1A F8 91.9(3) . . ?
O32 Ni1A O1 89.1(3) . . ?
O32 Ni1A O30 92.9(4) . . ?
F6 Cr5 O23 92.8(2) . . ?
F6 Cr5 O20 178.8(2) . . ?
F6 Cr5 O18 88.4(2) . . ?
F6 Cr5 O21 90.6(2) . . ?
F5 Cr5 F6 88.27(18) . . ?
F5 Cr5 O23 178.9(2) . . ?
F5 Cr5 O20 91.4(2) . . ?
F5 Cr5 O18 92.0(2) . . ?
F5 Cr5 O21 90.1(2) . . ?
O23 Cr5 O20 87.5(2) . . ?
O23 Cr5 O18 88.0(2) . . ?
O23 Cr5 O21 89.9(2) . . ?
O20 Cr5 O18 90.4(2) . . ?
O20 Cr5 O21 90.5(2) . . ?
O21 Cr5 O18 177.7(2) . . ?
F3 Cr3 F4 88.13(18) . . ?
F3 Cr3 O13 89.4(2) . . ?
F3 Cr3 O10 92.2(2) . . ?
F3 Cr3 O15 179.4(3) . . ?
F3 Cr3 O12 92.4(2) . . ?
F4 Cr3 O13 90.6(2) . . ?
F4 Cr3 O10 89.9(2) . . ?
F4 Cr3 O15 92.1(2) . . ?
F4 Cr3 O12 179.2(3) . . ?
O10 Cr3 O13 178.3(2) . . ?
O10 Cr3 O15 88.3(2) . . ?
O15 Cr3 O13 90.1(3) . . ?
O12 Cr3 O13 88.7(3) . . ?
O12 Cr3 O10 90.7(3) . . ?
O12 Cr3 O15 87.4(3) . . ?
F6 Cr6 F7 87.78(18) . . ?
F6 Cr6 O25 89.9(2) . . ?
F6 Cr6 O22 91.1(2) . . ?
F6 Cr6 O24 91.0(2) . . ?
F6 Cr6 O27 178.1(2) . . ?
F7 Cr6 O25 90.2(2) . . ?
F7 Cr6 O22 89.9(2) . . ?
F7 Cr6 O24 178.7(2) . . ?
F7 Cr6 O27 93.5(2) . . ?
O25 Cr6 O22 179.0(3) . . ?
O24 Cr6 O25 89.5(2) . . ?
O24 Cr6 O22 90.5(2) . . ?
O27 Cr6 O25 91.5(2) . . ?
O27 Cr6 O22 87.5(2) . . ?
O27 Cr6 O24 87.8(2) . . ?
F5 Cr4 O19 93.4(2) . . ?
F5 Cr4 O14 88.6(2) . . ?
F5 Cr4 O17 91.0(2) . . ?
F5 Cr4 O16 179.3(3) . . ?
F4 Cr4 F5 89.04(18) . . ?
F4 Cr4 O19 177.5(2) . . ?
F4 Cr4 O14 92.0(2) . . ?
F4 Cr4 O17 89.4(2) . . ?
F4 Cr4 O16 90.3(2) . . ?
O19 Cr4 O14 88.3(3) . . ?
O19 Cr4 O17 90.3(3) . . ?
O14 Cr4 O17 178.5(3) . . ?
O16 Cr4 O19 87.3(3) . . ?
O16 Cr4 O14 91.4(3) . . ?
O16 Cr4 O17 89.1(3) . . ?
F2 Cr2 F3 88.03(18) . . ?
F2 Cr2 O6 92.7(2) . . ?
F2 Cr2 O8 93.6(2) . . ?
F2 Cr2 O9 89.6(2) . . ?
F2 Cr2 O11 179.0(2) . . ?
F3 Cr2 O9 89.7(2) . . ?
F3 Cr2 O11 92.4(2) . . ?
O6 Cr2 F3 90.2(2) . . ?
O6 Cr2 O9 177.7(2) . . ?
O6 Cr2 O11 88.2(3) . . ?
O8 Cr2 F3 177.7(2) . . ?
O8 Cr2 O6 91.3(3) . . ?
O8 Cr2 O9 88.7(2) . . ?
O8 Cr2 O11 85.9(2) . . ?
O11 Cr2 O9 89.5(2) . . ?
F1 Cr1A F2 85.6(3) . . ?
F1 Cr1A O5 88.5(4) . . ?
F1 Cr1A O7 178.7(5) . . ?
F1 Cr1A O2 90.8(3) . . ?
O5 Cr1A F2 88.3(3) . . ?
O5 Cr1A O7 90.5(3) . . ?
O5 Cr1A O2 174.6(5) . . ?
O7 Cr1A F2 93.6(4) . . ?
O7 Cr1A O2 90.1(4) . . ?
O2 Cr1A F2 86.3(3) . . ?
O4 Cr1A F2 177.1(5) . . ?
O4 Cr1A F1 92.2(4) . . ?
O4 Cr1A O5 89.8(3) . . ?
O4 Cr1A O7 88.6(4) . . ?
O4 Cr1A O2 95.6(4) . . ?
F7 Cr7 O28 90.7(2) . . ?
F7 Cr7 O29 89.8(2) . . ?
F7 Cr7 O26 90.2(2) . . ?
F8 Cr7 F7 88.76(18) . . ?
F8 Cr7 O28 179.2(3) . . ?
F8 Cr7 O29 91.6(2) . . ?
F8 Cr7 O26 89.5(2) . . ?
F8 Cr7 O31 93.6(2) . . ?
O28 Cr7 O26 91.1(3) . . ?
O29 Cr7 O28 87.9(3) . . ?
O29 Cr7 O26 179.0(3) . . ?
O31 Cr7 F7 177.1(2) . . ?
O31 Cr7 O28 87.0(3) . . ?
O31 Cr7 O29 91.9(3) . . ?
O31 Cr7 O26 88.1(3) . . ?
Cr6 F6 Cr5 123.0(2) . . ?
Cr2 F2 Cr1A 120.9(3) . . ?
Cr2 F2 Ni1B 121.1(3) . . ?
Ni1B F2 Cr1A 0.3(4) . . ?
Cr4 F5 Cr5 122.6(2) . . ?
Cr1A F1 Ni1A 121.1(4) . . ?
Cr1B F1 Ni1A 0.2(4) . . ?
Cr1B F1 Cr1A 121.1(4) . . ?
Ni1B F1 Ni1A 121.7(4) . . ?
Ni1B F1 Cr1A 0.8(4) . . ?
Ni1B F1 Cr1B 121.7(4) . . ?
Cr3 F3 Cr2 123.1(2) . . ?
C5 N1 Rh1 120.4(5) . . ?
C4 N1 Rh1 120.3(5) . . ?
C4 N1 C5 118.4(7) . . ?
C82 O34 Rh1 119.3(5) . 2_655 ?
C82 O33 Rh1 120.2(5) . . ?
Cr4 F4 Cr3 123.7(2) . . ?
C84 O36 Rh1 119.0(5) . 2_655 ?
Cr6 F7 Cr7 123.2(2) . . ?
Cr7 F8 Ni1A 120.7(3) . . ?
Cr7 F8 Cr1B 121.3(3) . . ?
Cr1B F8 Ni1A 0.8(4) . . ?
C47 O19 Cr4 135.1(6) . . ?
C84 O35 Rh1 118.7(5) . . ?
Ni1A O3 Cr1B 0.9(4) . . ?
C7 O3 Ni1A 133.5(6) . . ?
C7 O3 Cr1B 132.7(6) . . ?
C62 O25 Cr6 130.0(5) . . ?
C12 O5 Cr1A 131.0(6) . . ?
C12 O5 Ni1B 130.6(6) . . ?
Ni1B O5 Cr1A 0.9(4) . . ?
C2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C2 119.7(7) . . ?
C12 O6 Cr2 135.0(5) . . ?
Cr1A O7 Ni1B 0.8(4) . . ?
C17 O7 Cr1A 135.3(6) . . ?
C17 O7 Ni1B 134.5(6) . . ?
C52 O22 Cr6 136.3(5) . . ?
C67 O28 Cr7 131.7(6) . . ?
C32 O13 Cr3 130.2(6) . . ?
Cr1A O2 Ni1B 0.9(4) . . ?
C1 O2 Cr1A 131.7(6) . . ?
C1 O2 Ni1B 131.3(6) . . ?
C1 O1 Ni1A 131.2(5) . . ?
C1 O1 Cr1B 130.5(6) . . ?
Cr1B O1 Ni1A 0.8(4) . . ?
C72 O29 Cr7 128.5(6) . . ?
C32 C33 C34 108.7(8) . . ?
C35 C33 C32 105.9(8) . . ?
C35 C33 C34 107.5(10) . . ?
C36 C33 C32 112.1(8) . . ?
C36 C33 C35 114.0(10) . . ?
C36 C33 C34 108.5(9) . . ?
Ni1A O30 Cr1B 0.8(4) . . ?
C72 O30 Ni1A 134.7(6) . . ?
C72 O30 Cr1B 134.5(6) . . ?
C57 O23 Cr5 135.2(5) . . ?
C47 O20 Cr5 127.9(6) . . ?
C32 O14 Cr4 135.3(5) . . ?
C57 O24 Cr6 129.3(5) . . ?
C17 O8 Cr2 130.1(6) . . ?
C62 O26 Cr7 137.2(5) . . ?
C22 O10 Cr3 135.7(5) . . ?
C6 C2 C1 121.5(7) . . ?
C3 C2 C6 117.6(7) . . ?
C3 C2 C1 120.6(7) . . ?
C22 O9 Cr2 130.0(5) . . ?
C37 O15 Cr3 133.8(6) . . ?
C42 O17 Cr4 127.4(6) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
C77 O31 Cr7 135.7(6) . . ?
C62 C63 C66 111.8(7) . . ?
C62 C63 C64 105.6(8) . . ?
C62 C63 C65 109.5(7) . . ?
C66 C63 C64 109.3(7) . . ?
C66 C63 C65 110.2(9) . . ?
C65 C63 C64 110.3(8) . . ?
C9 C8 C7 111.7(10) . . ?
C9 C8 C10 114.1(11) . . ?
C9 C8 C11 104.3(14) . . ?
C10 C8 C7 112.1(8) . . ?
C10 C8 C11 107.8(11) . . ?
C11 C8 C7 106.1(9) . . ?
Cr1A O4 Ni1B 0.4(4) . . ?
C7 O4 Cr1A 132.8(6) . . ?
C7 O4 Ni1B 132.6(6) . . ?
C42 O18 Cr5 135.8(5) . . ?
C27 O11 Cr2 135.6(6) . . ?
O13 C32 C33 118.1(8) . . ?
O13 C32 O14 124.9(8) . . ?
O14 C32 C33 116.9(8) . . ?
Ni1A O32 Cr1B 0.2(4) . . ?
C77 O32 Ni1A 127.3(6) . . ?
C77 O32 Cr1B 127.3(7) . . ?
O25 C62 O26 123.7(8) . . ?
O25 C62 C63 118.9(7) . . ?
O26 C62 C63 117.3(7) . . ?
C24 C23 C22 109.7(7) . . ?
C25 C23 C22 110.5(7) . . ?
C25 C23 C24 111.0(7) . . ?
C25 C23 C26 112.0(8) . . ?
C26 C23 C22 105.2(7) . . ?
C26 C23 C24 108.3(8) . . ?
C27 O12 Cr3 129.7(6) . . ?
C67 O27 Cr6 134.4(6) . . ?
O10 C22 C23 117.8(7) . . ?
O9 C22 O10 125.5(7) . . ?
O9 C22 C23 116.6(7) . . ?
N1 C5 C6 122.2(7) . . ?
N1 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C52 O21 Cr5 128.2(5) . . ?
C37 O16 Cr4 129.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C76 C73 C72 104.9(10) . . ?
C75 C73 C72 111.4(10) . . ?
C75 C73 C76 114.9(15) . . ?
C75 C73 C74 111.0(15) . . ?
C74 C73 C72 109.2(9) . . ?
C74 C73 C76 105.0(12) . . ?
O2 C1 O1 127.6(7) . . ?
O2 C1 C2 117.3(7) . . ?
O1 C1 C2 115.1(7) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C42 C43 C44 110.7(8) . . ?
C42 C43 C46 107.2(7) . . ?
C44 C43 C46 111.1(9) . . ?
C45 C43 C42 108.2(7) . . ?
C45 C43 C44 109.7(8) . . ?
C45 C43 C46 109.9(9) . . ?
O5 C12 O6 125.2(7) . . ?
O5 C12 C13 118.3(8) . . ?
O6 C12 C13 116.5(8) . . ?
O36 C84 C85 117.5(7) . . ?
O35 C84 O36 125.7(7) . . ?
O35 C84 C85 116.8(7) . . ?
C57 C58 C61 108.5(8) . . ?
C57 C58 C59 105.2(8) . . ?
C61 C58 C59 104.2(10) . . ?
C60 C58 C57 113.0(8) . . ?
C60 C58 C61 115.0(11) . . ?
C60 C58 C59 110.1(11) . . ?
O3 C7 C8 118.4(8) . . ?
O3 C7 O4 126.1(8) . . ?
O4 C7 C8 115.4(8) . . ?
O17 C42 O18 124.9(8) . . ?
O17 C42 C43 119.0(8) . . ?
O18 C42 C43 116.1(8) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
O28 C67 O27 124.8(8) . . ?
O28 C67 C68 119.5(9) . . ?
O27 C67 C68 115.7(9) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C17 C18 C21 101.5(11) . . ?
C19 C18 C17 114.1(10) . . ?
C19 C18 C21 99.0(14) . . ?
C20 C18 C17 116.4(13) . . ?
C20 C18 C19 121.6(13) . . ?
C20 C18 C21 97.9(13) . . ?
O23 C57 C58 116.9(7) . . ?
O24 C57 O23 124.9(7) . . ?
O24 C57 C58 118.2(8) . . ?
O7 C17 O8 125.6(8) . . ?
O7 C17 C18 118.4(8) . . ?
O8 C17 C18 115.9(9) . . ?
C67 C68 C71 110.1(10) . . ?
C67 C68 C69 104.1(12) . . ?
C69 C68 C71 96.2(13) . . ?
C70 C68 C67 110.0(10) . . ?
C70 C68 C71 128.6(17) . . ?
C70 C68 C69 103.9(18) . . ?
O11 C27 O12 125.3(8) . . ?
O11 C27 C28 116.6(9) . . ?
O12 C27 C28 117.9(9) . . ?
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 . . ?
N1 C4 C3 121.9(8) . . ?
N1 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C27 C28 C29 105.2(10) . . ?
C30 C28 C29 107.2(13) . . ?
C30 C28 C27 113.2(10) . . ?
C30 C28 C31 117.7(13) . . ?
C31 C28 C29 104.0(12) . . ?
C31 C28 C27 108.5(11) . . ?
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 . . ?
O34 C82 C83 117.1(7) . . ?
O33 C82 O34 124.3(7) . . ?
O33 C82 C83 118.6(7) . . ?
O29 C72 C73 115.9(9) . . ?
O30 C72 O29 127.4(8) . . ?
O30 C72 C73 116.7(8) . . ?
C12 C13 C14 109.7(8) . . ?
C12 C13 C15 110.2(8) . . ?
C16 C13 C12 107.2(8) . . ?
C16 C13 C14 108.5(9) . . ?
C16 C13 C15 111.4(10) . . ?
C15 C13 C14 109.9(9) . . ?
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 . . ?
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 . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
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 . . ?
O19 C47 O20 125.3(8) . . ?
O19 C47 C48 117.0(9) . . ?
O20 C47 C48 117.7(9) . . ?
O31 C77 C78 114.5(9) . . ?
O32 C77 O31 126.9(9) . . ?
O32 C77 C78 118.5(9) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
O22 C52 C53 117.0(8) . . ?
O21 C52 O22 125.3(8) . . ?
O21 C52 C53 117.4(8) . . ?
C77 C78 C80 104.8(10) . . ?
C79 C78 C77 110.4(8) . . ?
C79 C78 C80 108.8(9) . . ?
C79 C78 C81 111.5(13) . . ?
C81 C78 C77 109.9(10) . . ?
C81 C78 C80 111.3(12) . . ?
C56 C53 C52 110.8(8) . . ?
C56 C53 C54 106.1(10) . . ?
C52 C53 C54 103.8(9) . . ?
C55 C53 C56 112.3(12) . . ?
C55 C53 C52 110.1(10) . . ?
C55 C53 C54 113.4(15) . . ?
C40 C38 C37 104.1(9) . . ?
C41 C38 C37 110.7(9) . . ?
C41 C38 C40 106.2(10) . . ?
C39 C38 C37 108.6(9) . . ?
C39 C38 C40 118.4(14) . . ?
C39 C38 C41 108.8(11) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O15 C37 C38 117.7(9) . . ?
O16 C37 O15 126.7(8) . . ?
O16 C37 C38 115.6(9) . . ?
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 . . ?
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 . . ?
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 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 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 . . ?
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 . . ?
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 . . ?
C47 C48 C51 105.6(10) . . ?
C50 C48 C47 108.6(8) . . ?
C50 C48 C51 106.0(9) . . ?
C49 C48 C47 110.9(9) . . ?
C49 C48 C50 113.2(13) . . ?
C49 C48 C51 112.1(14) . . ?
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 . . ?
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 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1C C1A H1AA 109.5 . . ?
C1C C1A H1AB 109.5 . . ?
C1C C1A H1AC 109.5 . . ?
H10D N100 H10E 106.8 . . ?
C101 N100 H10D 107.0 . . ?
C101 N100 H10E 107.0 . . ?
C101 N100 C1B 121.2(8) . . ?
C1B N100 H10D 107.0 . . ?
C1B N100 H10E 107.0 . . ?
N100 C101 H10F 108.0 . . ?
N100 C101 H10G 108.0 . . ?
N100 C101 C1C 117.2(8) . . ?
H10F C101 H10G 107.3 . . ?
C1C C101 H10F 108.0 . . ?
C1C C101 H10G 108.0 . . ?
N100 C1B H1BA 107.9 . . ?
N100 C1B H1BB 107.9 . . ?
N100 C1B C105 117.8(8) . . ?
H1BA C1B H1BB 107.2 . . ?
C105 C1B H1BA 107.9 . . ?
C105 C1B H1BB 107.9 . . ?
C1A C1C H1CA 108.2 . . ?
C1A C1C H1CB 108.2 . . ?
C101 C1C C1A 116.4(9) . . ?
C101 C1C H1CA 108.2 . . ?
C101 C1C H1CB 108.2 . . ?
H1CA C1C H1CB 107.4 . . ?
H10H C106 H10I 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C105 C106 H10H 109.5 . . ?
C105 C106 H10I 109.5 . . ?
C105 C106 H10J 109.5 . . ?
C1B C105 C106 116.5(10) . . ?
C1B C105 H10K 108.2 . . ?
C1B C105 H10L 108.2 . . ?
C106 C105 H10K 108.2 . . ?
C106 C105 H10L 108.2 . . ?
H10K C105 H10L 107.3 . . ?
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 . . ?
F1 Cr1B F8 85.0(4) . . ?
F1 Cr1B O3 94.5(4) . . ?
F1 Cr1B O1 89.5(4) . . ?
F1 Cr1B O30 90.1(4) . . ?
F1 Cr1B O32 175.8(5) . . ?
F8 Cr1B O32 91.2(4) . . ?
O3 Cr1B F8 178.0(5) . . ?
O3 Cr1B O1 94.4(5) . . ?
O3 Cr1B O30 86.8(4) . . ?
O3 Cr1B O32 89.3(4) . . ?
O1 Cr1B F8 87.6(4) . . ?
O1 Cr1B O30 178.8(6) . . ?
O1 Cr1B O32 88.4(4) . . ?
O30 Cr1B F8 91.2(4) . . ?
O30 Cr1B O32 91.9(4) . . ?
F2 Ni1B O7 94.1(3) . . ?
F2 Ni1B O2 86.9(3) . . ?
F1 Ni1B F2 86.7(3) . . ?
F1 Ni1B O5 89.0(4) . . ?
F1 Ni1B O7 179.0(4) . . ?
F1 Ni1B O2 91.0(3) . . ?
F1 Ni1B O4 91.7(3) . . ?
O5 Ni1B F2 89.3(3) . . ?
O5 Ni1B O7 90.4(4) . . ?
O5 Ni1B O2 176.2(4) . . ?
O7 Ni1B O2 89.7(4) . . ?
O4 Ni1B F2 177.8(5) . . ?
O4 Ni1B O5 89.2(3) . . ?
O4 Ni1B O7 87.5(4) . . ?
O4 Ni1B O2 94.6(4) . . ?

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
Rh1 Rh1 N1 C5 81(4) 2_655 . . . ?
Rh1 Rh1 N1 C4 -89(4) 2_655 . . . ?
Rh1 Rh1 O33 C82 -5.0(5) 2_655 . . . ?
Rh1 Rh1 O35 C84 -3.5(6) 2_655 . . . ?
Rh1 N1 C5 C6 -167.8(6) . . . . ?
Rh1 N1 C4 C3 168.4(6) . . . . ?
Rh1 O34 C82 O33 -6.4(10) 2_655 . . . ?
Rh1 O34 C82 C83 170.4(5) 2_655 . . . ?
Rh1 O33 C82 O34 8.1(10) . . . . ?
Rh1 O33 C82 C83 -168.7(6) . . . . ?
Rh1 O36 C84 O35 -5.5(11) 2_655 . . . ?
Rh1 O36 C84 C85 174.3(6) 2_655 . . . ?
Rh1 O35 C84 O36 6.4(11) . . . . ?
Rh1 O35 C84 C85 -173.4(6) . . . . ?
Ni1A F1 Cr1B F8 -120(100) . . . . ?
Ni1A F1 Cr1B O3 58(100) . . . . ?
Ni1A F1 Cr1B O1 153(100) . . . . ?
Ni1A F1 Cr1B O30 -29(100) . . . . ?
Ni1A F1 Cr1B O32 -147(100) . . . . ?
Ni1A F1 Ni1B F2 -132.8(3) . . . . ?
Ni1A F1 Ni1B O5 137.9(3) . . . . ?
Ni1A F1 Ni1B O7 87(37) . . . . ?
Ni1A F1 Ni1B O2 -46.0(4) . . . . ?
Ni1A F1 Ni1B O4 48.7(4) . . . . ?
Ni1A F8 Cr1B F1 170(100) . . . . ?
Ni1A F8 Cr1B O3 95(34) . . . . ?
Ni1A F8 Cr1B O1 -100(29) . . . . ?
Ni1A F8 Cr1B O30 80(29) . . . . ?
Ni1A F8 Cr1B O32 -11(29) . . . . ?
Ni1A O3 C7 C8 -153.8(7) . . . . ?
Ni1A O3 C7 O4 22.7(14) . . . . ?
Ni1A O3 Cr1B F1 -171(100) . . . . ?
Ni1A O3 Cr1B F8 -95(34) . . . . ?
Ni1A O3 Cr1B O1 100(29) . . . . ?
Ni1A O3 Cr1B O30 -81(29) . . . . ?
Ni1A O3 Cr1B O32 11(29) . . . . ?
Ni1A O1 C1 O2 -10.2(12) . . . . ?
Ni1A O1 C1 C2 168.1(5) . . . . ?
Ni1A O1 Cr1B F1 -175(100) . . . . ?
Ni1A O1 Cr1B F8 100(30) . . . . ?
Ni1A O1 Cr1B O3 -80(30) . . . . ?
Ni1A O1 Cr1B O30 116(50) . . . . ?
Ni1A O1 Cr1B O32 9(30) . . . . ?
Ni1A O30 C72 O29 -14.3(15) . . . . ?
Ni1A O30 C72 C73 167.3(7) . . . . ?
Ni1A O30 Cr1B F1 175(100) . . . . ?
Ni1A O30 Cr1B F8 -100(30) . . . . ?
Ni1A O30 Cr1B O3 80(29) . . . . ?
Ni1A O30 Cr1B O1 -116(50) . . . . ?
Ni1A O30 Cr1B O32 -9(29) . . . . ?
Ni1A O32 C77 O31 -7.8(13) . . . . ?
Ni1A O32 C77 C78 169.5(7) . . . . ?
Ni1A O32 Cr1B F1 156(100) . . . . ?
Ni1A O32 Cr1B F8 129(100) . . . . ?
Ni1A O32 Cr1B O3 -49(100) . . . . ?
Ni1A O32 Cr1B O1 -144(100) . . . . ?
Ni1A O32 Cr1B O30 38(100) . . . . ?
Cr5 O23 C57 O24 -21.8(14) . . . . ?
Cr5 O23 C57 C58 160.6(6) . . . . ?
Cr5 O20 C47 O19 17.9(13) . . . . ?
Cr5 O20 C47 C48 -161.8(7) . . . . ?
Cr5 O18 C42 O17 15.1(13) . . . . ?
Cr5 O18 C42 C43 -164.3(5) . . . . ?
Cr5 O21 C52 O22 -18.4(12) . . . . ?
Cr5 O21 C52 C53 155.5(7) . . . . ?
Cr3 O13 C32 C33 165.5(6) . . . . ?
Cr3 O13 C32 O14 -11.9(12) . . . . ?
Cr3 O10 C22 O9 7.2(13) . . . . ?
Cr3 O10 C22 C23 -176.4(5) . . . . ?
Cr3 O15 C37 O16 -17.8(14) . . . . ?
Cr3 O15 C37 C38 164.6(6) . . . . ?
Cr3 O12 C27 O11 9.2(15) . . . . ?
Cr3 O12 C27 C28 -167.2(8) . . . . ?
Cr6 O25 C62 O26 13.1(12) . . . . ?
Cr6 O25 C62 C63 -163.2(6) . . . . ?
Cr6 O22 C52 O21 -12.9(14) . . . . ?
Cr6 O22 C52 C53 173.2(7) . . . . ?
Cr6 O24 C57 O23 -12.5(13) . . . . ?
Cr6 O24 C57 C58 165.1(6) . . . . ?
Cr6 O27 C67 O28 16.4(15) . . . . ?
Cr6 O27 C67 C68 -162.9(8) . . . . ?
Cr4 O19 C47 O20 16.6(14) . . . . ?
Cr4 O19 C47 C48 -163.8(7) . . . . ?
Cr4 O14 C32 O13 -18.0(13) . . . . ?
Cr4 O14 C32 C33 164.5(6) . . . . ?
Cr4 O17 C42 O18 17.9(12) . . . . ?
Cr4 O17 C42 C43 -162.6(5) . . . . ?
Cr4 O16 C37 O15 -14.2(14) . . . . ?
Cr4 O16 C37 C38 163.5(6) . . . . ?
Cr2 F2 Ni1B F1 -145.3(3) . . . . ?
Cr2 F2 Ni1B O5 -56.2(4) . . . . ?
Cr2 F2 Ni1B O7 34.1(4) . . . . ?
Cr2 F2 Ni1B O2 123.6(3) . . . . ?
Cr2 F2 Ni1B O4 -102(12) . . . . ?
Cr2 O6 C12 O5 -13.2(13) . . . . ?
Cr2 O6 C12 C13 167.7(6) . . . . ?
Cr2 O8 C17 O7 -24.9(14) . . . . ?
Cr2 O8 C17 C18 152.2(10) . . . . ?
Cr2 O9 C22 O10 19.7(12) . . . . ?
Cr2 O9 C22 C23 -156.8(5) . . . . ?
Cr2 O11 C27 O12 19.7(16) . . . . ?
Cr2 O11 C27 C28 -163.9(8) . . . . ?
Cr1A F2 Ni1B F1 152(100) . . . . ?
Cr1A F2 Ni1B O5 -119(54) . . . . ?
Cr1A F2 Ni1B O7 -29(53) . . . . ?
Cr1A F2 Ni1B O2 61(54) . . . . ?
Cr1A F2 Ni1B O4 -165(100) . . . . ?
Cr1A F1 Cr1B F8 144.5(4) . . . . ?
Cr1A F1 Cr1B O3 -37.4(5) . . . . ?
Cr1A F1 Cr1B O1 56.9(5) . . . . ?
Cr1A F1 Cr1B O30 -124.2(4) . . . . ?
Cr1A F1 Cr1B O32 117(8) . . . . ?
Cr1A F1 Ni1B F2 -169(100) . . . . ?
Cr1A F1 Ni1B O5 102(24) . . . . ?
Cr1A F1 Ni1B O7 51(27) . . . . ?
Cr1A F1 Ni1B O2 -82(24) . . . . ?
Cr1A F1 Ni1B O4 13(24) . . . . ?
Cr1A O5 C12 O6 -14.2(13) . . . . ?
Cr1A O5 C12 C13 164.9(7) . . . . ?
Cr1A O5 Ni1B F2 160(30) . . . . ?
Cr1A O5 Ni1B F1 -113(30) . . . . ?
Cr1A O5 Ni1B O7 66(30) . . . . ?
Cr1A O5 Ni1B O2 157(36) . . . . ?
Cr1A O5 Ni1B O4 -21(30) . . . . ?
Cr1A O7 C17 O8 -3.0(15) . . . . ?
Cr1A O7 C17 C18 180.0(10) . . . . ?
Cr1A O7 Ni1B F2 168(100) . . . . ?
Cr1A O7 Ni1B F1 -51(28) . . . . ?
Cr1A O7 Ni1B O5 -102(24) . . . . ?
Cr1A O7 Ni1B O2 81(24) . . . . ?
Cr1A O7 Ni1B O4 -13(24) . . . . ?
Cr1A O2 C1 O1 31.2(12) . . . . ?
Cr1A O2 C1 C2 -147.1(6) . . . . ?
Cr1A O2 Ni1B F2 -160(30) . . . . ?
Cr1A O2 Ni1B F1 113(30) . . . . ?
Cr1A O2 Ni1B O5 -157(35) . . . . ?
Cr1A O2 Ni1B O7 -66(30) . . . . ?
Cr1A O2 Ni1B O4 21(30) . . . . ?
Cr1A O4 C7 O3 1.2(15) . . . . ?
Cr1A O4 C7 C8 177.9(7) . . . . ?
Cr1A O4 Ni1B F2 166(100) . . . . ?
Cr1A O4 Ni1B F1 -151(100) . . . . ?
Cr1A O4 Ni1B O5 120(49) . . . . ?
Cr1A O4 Ni1B O7 30(49) . . . . ?
Cr1A O4 Ni1B O2 -59(49) . . . . ?
Cr7 F8 Cr1B F1 129.5(3) . . . . ?
Cr7 F8 Cr1B O3 54(16) . . . . ?
Cr7 F8 Cr1B O1 -140.9(3) . . . . ?
Cr7 F8 Cr1B O30 39.5(5) . . . . ?
Cr7 F8 Cr1B O32 -52.5(5) . . . . ?
Cr7 O28 C67 O27 14.0(15) . . . . ?
Cr7 O28 C67 C68 -166.7(8) . . . . ?
Cr7 O29 C72 O30 -14.0(13) . . . . ?
Cr7 O29 C72 C73 164.4(7) . . . . ?
Cr7 O26 C62 O25 16.2(14) . . . . ?
Cr7 O26 C62 C63 -167.5(6) . . . . ?
Cr7 O31 C77 O32 -23.1(15) . . . . ?
Cr7 O31 C77 C78 159.4(7) . . . . ?
F6 Cr5 F5 Cr4 -126.8(3) . . . . ?
F6 Cr5 O23 C57 8.8(8) . . . . ?
F6 Cr5 O20 C47 27(12) . . . . ?
F6 Cr5 O18 C42 84.2(7) . . . . ?
F6 Cr5 O21 C52 45.8(7) . . . . ?
F6 Cr6 F7 Cr7 145.7(3) . . . . ?
F6 Cr6 O25 C62 -130.4(7) . . . . ?
F6 Cr6 O22 C52 1.9(8) . . . . ?
F6 Cr6 O24 C57 43.1(7) . . . . ?
F6 Cr6 O27 C67 128(7) . . . . ?
F2 Cr2 F3 Cr3 143.1(3) . . . . ?
F2 Cr2 O6 C12 -3.3(7) . . . . ?
F2 Cr2 O8 C17 46.8(8) . . . . ?
F2 Cr2 O9 C22 -132.2(7) . . . . ?
F2 Cr2 O11 C27 -120(14) . . . . ?
F2 Cr1A F1 Ni1A -133.3(3) . . . . ?
F2 Cr1A F1 Cr1B -133.1(4) . . . . ?
F2 Cr1A F1 Ni1B 11(24) . . . . ?
F2 Cr1A O5 C12 43.0(8) . . . . ?
F2 Cr1A O5 Ni1B -20(30) . . . . ?
F2 Cr1A O7 C17 -2.6(9) . . . . ?
F2 Cr1A O7 Ni1B -11(24) . . . . ?
F2 Cr1A O2 C1 84.6(7) . . . . ?
F2 Cr1A O2 Ni1B 19(30) . . . . ?
F2 Cr1A O4 C7 -73(8) . . . . ?
F2 Cr1A O4 Ni1B -10(44) . . . . ?
F5 Cr5 F6 Cr6 -145.1(3) . . . . ?
F5 Cr5 O23 C57 -169(100) . . . . ?
F5 Cr5 O20 C47 -46.1(7) . . . . ?
F5 Cr5 O18 C42 -4.0(7) . . . . ?
F5 Cr5 O21 C52 134.0(7) . . . . ?
F5 Cr4 F4 Cr3 126.6(3) . . . . ?
F5 Cr4 O19 C47 -6.7(9) . . . . ?
F5 Cr4 O14 C32 -85.1(7) . . . . ?
F5 Cr4 O17 C42 -46.8(7) . . . . ?
F5 Cr4 O16 C37 39(22) . . . . ?
F1 Ni1A F8 Cr7 129.9(3) . . . . ?
F1 Ni1A F8 Cr1B -9(29) . . . . ?
F1 Ni1A O3 C7 -2.6(8) . . . . ?
F1 Ni1A O3 Cr1B 9(29) . . . . ?
F1 Ni1A O1 C1 -30.0(7) . . . . ?
F1 Ni1A O1 Cr1B 5(30) . . . . ?
F1 Ni1A O30 C72 -84.1(9) . . . . ?
F1 Ni1A O30 Cr1B -5(29) . . . . ?
F1 Ni1A O32 C77 69(6) . . . . ?
F1 Ni1A O32 Cr1B -22(100) . . . . ?
F1 Cr1A F2 Cr2 -145.3(3) . . . . ?
F1 Cr1A F2 Ni1B -28(54) . . . . ?
F1 Cr1A O5 C12 128.6(8) . . . . ?
F1 Cr1A O5 Ni1B 66(30) . . . . ?
F1 Cr1A O7 C17 47(21) . . . . ?
F1 Cr1A O7 Ni1B 38(21) . . . . ?
F1 Cr1A O2 C1 -0.9(8) . . . . ?
F1 Cr1A O2 Ni1B -66(30) . . . . ?
F1 Cr1A O4 C7 -33.5(9) . . . . ?
F1 Cr1A O4 Ni1B 29(49) . . . . ?
F3 Cr3 F4 Cr4 -142.1(3) . . . . ?
F3 Cr3 O13 C32 129.4(7) . . . . ?
F3 Cr3 O10 C22 3.6(8) . . . . ?
F3 Cr3 O15 C37 115(36) . . . . ?
F3 Cr3 O12 C27 -39.0(8) . . . . ?
F3 Cr2 F2 Cr1A 133.8(3) . . . . ?
F3 Cr2 F2 Ni1B 133.5(3) . . . . ?
F3 Cr2 O6 C12 -91.4(7) . . . . ?
F3 Cr2 O8 C17 -177(100) . . . . ?
F3 Cr2 O9 C22 -44.2(7) . . . . ?
F3 Cr2 O11 C27 -5.1(9) . . . . ?
N1 Rh1 O33 C82 175.7(6) . . . . ?
N1 Rh1 O35 C84 175.8(6) . . . . ?
O34 Rh1 N1 C5 -28.3(6) 2_655 . . . ?
O34 Rh1 N1 C4 162.5(6) 2_655 . . . ?
O34 Rh1 O33 C82 83.3(6) 2_655 . . . ?
O34 Rh1 O35 C84 -91.7(6) 2_655 . . . ?
O33 Rh1 N1 C5 -116.8(5) . . . . ?
O33 Rh1 N1 C4 74.0(6) . . . . ?
O33 Rh1 O35 C84 1(3) . . . . ?
F4 Cr3 F3 Cr2 -130.2(3) . . . . ?
F4 Cr3 O13 C32 41.3(7) . . . . ?
F4 Cr3 O10 C22 91.7(8) . . . . ?
F4 Cr3 O15 C37 5.0(8) . . . . ?
F4 Cr3 O12 C27 -167(100) . . . . ?
F4 Cr4 F5 Cr5 145.0(3) . . . . ?
F4 Cr4 O19 C47 179(100) . . . . ?
F4 Cr4 O14 C32 3.9(7) . . . . ?
F4 Cr4 O17 C42 -135.8(6) . . . . ?
F4 Cr4 O16 C37 43.6(8) . . . . ?
O36 Rh1 N1 C5 151.9(6) 2_655 . . . ?
O36 Rh1 N1 C4 -17.3(6) 2_655 . . . ?
O36 Rh1 O33 C82 -93.3(6) 2_655 . . . ?
O36 Rh1 O35 C84 84.9(6) 2_655 . . . ?
F7 Cr6 F6 Cr5 128.7(3) . . . . ?
F7 Cr6 O25 C62 -42.6(7) . . . . ?
F7 Cr6 O22 C52 -85.9(8) . . . . ?
F7 Cr6 O24 C57 57(10) . . . . ?
F7 Cr6 O27 C67 -4.0(8) . . . . ?
F7 Cr7 F8 Ni1A -145.1(3) . . . . ?
F7 Cr7 F8 Cr1B -144.4(4) . . . . ?
F7 Cr7 O28 C67 -42.0(8) . . . . ?
F7 Cr7 O29 C72 133.0(7) . . . . ?
F7 Cr7 O26 C62 -1.5(8) . . . . ?
F7 Cr7 O31 C77 -137(5) . . . . ?
F8 Ni1A F1 Cr1A 144.5(3) . . . . ?
F8 Ni1A F1 Cr1B 60(100) . . . . ?
F8 Ni1A F1 Ni1B 144.0(3) . . . . ?
F8 Ni1A O3 C7 35(9) . . . . ?
F8 Ni1A O3 Cr1B 47(24) . . . . ?
F8 Ni1A O1 C1 -114.2(7) . . . . ?
F8 Ni1A O1 Cr1B -79(30) . . . . ?
F8 Ni1A O30 C72 0.0(9) . . . . ?
F8 Ni1A O30 Cr1B 79(30) . . . . ?
F8 Ni1A O32 C77 39.5(7) . . . . ?
F8 Ni1A O32 Cr1B -51(100) . . . . ?
F8 Cr7 F7 Cr6 -130.5(3) . . . . ?
F8 Cr7 O28 C67 -89(21) . . . . ?
F8 Cr7 O29 C72 44.3(7) . . . . ?
F8 Cr7 O26 C62 87.3(8) . . . . ?
F8 Cr7 O31 C77 5.8(9) . . . . ?
O19 Cr4 F5 Cr5 -34.8(3) . . . . ?
O19 Cr4 F4 Cr3 -59(6) . . . . ?
O19 Cr4 O14 C32 -178.6(7) . . . . ?
O19 Cr4 O17 C42 46.6(7) . . . . ?
O19 Cr4 O16 C37 -136.6(8) . . . . ?
O19 C47 C48 C50 66.1(12) . . . . ?
O19 C47 C48 C51 -47.2(12) . . . . ?
O19 C47 C48 C49 -168.9(15) . . . . ?
O35 Rh1 N1 C5 63.5(6) . . . . ?
O35 Rh1 N1 C4 -105.6(6) . . . . ?
O35 Rh1 O33 C82 -9(3) . . . . ?
O3 Ni1A F1 Cr1A -37.2(4) . . . . ?
O3 Ni1A F1 Cr1B -122(100) . . . . ?
O3 Ni1A F1 Ni1B -37.7(4) . . . . ?
O3 Ni1A F8 Cr7 92(9) . . . . ?
O3 Ni1A F8 Cr1B -47(24) . . . . ?
O3 Ni1A O1 C1 63.6(7) . . . . ?
O3 Ni1A O1 Cr1B 99(30) . . . . ?
O3 Ni1A O30 C72 -177.9(8) . . . . ?
O3 Ni1A O30 Cr1B -99(30) . . . . ?
O3 Ni1A O32 C77 -138.9(7) . . . . ?
O3 Ni1A O32 Cr1B 131(100) . . . . ?
O25 Cr6 F6 Cr5 -141.1(3) . . . . ?
O25 Cr6 F7 Cr7 55.8(3) . . . . ?
O25 Cr6 O22 C52 180(100) . . . . ?
O25 Cr6 O24 C57 133.0(7) . . . . ?
O25 Cr6 O27 C67 -94.3(8) . . . . ?
O5 Cr1A F2 Cr2 -56.7(4) . . . . ?
O5 Cr1A F2 Ni1B 61(54) . . . . ?
O5 Cr1A F1 Ni1A 138.3(3) . . . . ?
O5 Cr1A F1 Cr1B 138.5(4) . . . . ?
O5 Cr1A F1 Ni1B -77(24) . . . . ?
O5 Cr1A O7 C17 85.8(9) . . . . ?
O5 Cr1A O7 Ni1B 77(24) . . . . ?
O5 Cr1A O2 C1 81(5) . . . . ?
O5 Cr1A O2 Ni1B 16(25) . . . . ?
O5 Cr1A O4 C7 -122.0(8) . . . . ?
O5 Cr1A O4 Ni1B -59(49) . . . . ?
O5 C12 C13 C14 13.3(12) . . . . ?
O5 C12 C13 C16 -104.3(10) . . . . ?
O5 C12 C13 C15 134.4(10) . . . . ?
C6 C2 C3 C4 1.5(12) . . . . ?
C6 C2 C1 O2 7.7(11) . . . . ?
C6 C2 C1 O1 -170.8(7) . . . . ?
O6 Cr2 F2 Cr1A 43.8(4) . . . . ?
O6 Cr2 F2 Ni1B 43.4(4) . . . . ?
O6 Cr2 F3 Cr3 -124.2(3) . . . . ?
O6 Cr2 O8 C17 -46.0(8) . . . . ?
O6 Cr2 O9 C22 42(6) . . . . ?
O6 Cr2 O11 C27 85.1(9) . . . . ?
O6 C12 C13 C14 -167.5(8) . . . . ?
O6 C12 C13 C16 74.9(10) . . . . ?
O6 C12 C13 C15 -46.4(12) . . . . ?
O7 Cr1A F2 Cr2 33.8(4) . . . . ?
O7 Cr1A F2 Ni1B 151(100) . . . . ?
O7 Cr1A F1 Ni1A 177(100) . . . . ?
O7 Cr1A F1 Cr1B 178(100) . . . . ?
O7 Cr1A F1 Ni1B -38(21) . . . . ?
O7 Cr1A O5 C12 -50.6(8) . . . . ?
O7 Cr1A O5 Ni1B -113(30) . . . . ?
O7 Cr1A O2 C1 178.2(6) . . . . ?
O7 Cr1A O2 Ni1B 113(30) . . . . ?
O7 Cr1A O4 C7 147.5(8) . . . . ?
O7 Cr1A O4 Ni1B -150(100) . . . . ?
O22 Cr6 F6 Cr5 38.8(3) . . . . ?
O22 Cr6 F7 Cr7 -123.2(3) . . . . ?
O22 Cr6 O25 C62 52(14) . . . . ?
O22 Cr6 O24 C57 -48.0(7) . . . . ?
O22 Cr6 O27 C67 85.7(8) . . . . ?
O22 C52 C53 C56 -150.2(8) . . . . ?
O22 C52 C53 C54 96.3(11) . . . . ?
O22 C52 C53 C55 -25.4(18) . . . . ?
O28 Cr7 F7 Cr6 50.0(3) . . . . ?
O28 Cr7 F8 Ni1A -98(21) . . . . ?
O28 Cr7 F8 Cr1B -97(21) . . . . ?
O28 Cr7 O29 C72 -136.2(7) . . . . ?
O28 Cr7 O26 C62 -92.2(8) . . . . ?
O28 Cr7 O31 C77 -174.7(9) . . . . ?
O28 C67 C68 C71 -135.8(12) . . . . ?
O28 C67 C68 C69 122.0(13) . . . . ?
O28 C67 C68 C70 11(2) . . . . ?
O13 Cr3 F3 Cr2 139.1(3) . . . . ?
O13 Cr3 F4 Cr4 -52.8(3) . . . . ?
O13 Cr3 O10 C22 -159(8) . . . . ?
O13 Cr3 O15 C37 95.6(8) . . . . ?
O13 Cr3 O12 C27 -128.3(8) . . . . ?
O2 Cr1A F2 Cr2 123.7(3) . . . . ?
O2 Cr1A F2 Ni1B -119(54) . . . . ?
O2 Cr1A F1 Ni1A -47.1(4) . . . . ?
O2 Cr1A F1 Cr1B -46.9(5) . . . . ?
O2 Cr1A F1 Ni1B 97(24) . . . . ?
O2 Cr1A O5 C12 47(6) . . . . ?
O2 Cr1A O5 Ni1B -16(26) . . . . ?
O2 Cr1A O7 C17 -88.8(9) . . . . ?
O2 Cr1A O7 Ni1B -98(24) . . . . ?
O2 Cr1A O4 C7 57.4(9) . . . . ?
O2 Cr1A O4 Ni1B 120(49) . . . . ?
O1 Ni1A F1 Cr1A 57.1(4) . . . . ?
O1 Ni1A F1 Cr1B -27(100) . . . . ?
O1 Ni1A F1 Ni1B 56.5(4) . . . . ?
O1 Ni1A F8 Cr7 -141.3(3) . . . . ?
O1 Ni1A F8 Cr1B 79(29) . . . . ?
O1 Ni1A O3 C7 -91.3(8) . . . . ?
O1 Ni1A O3 Cr1B -80(29) . . . . ?
O1 Ni1A O30 C72 -53(9) . . . . ?
O1 Ni1A O30 Cr1B 26(24) . . . . ?
O1 Ni1A O32 C77 126.7(7) . . . . ?
O1 Ni1A O32 Cr1B 36(100) . . . . ?
O29 Cr7 F7 Cr6 137.9(3) . . . . ?
O29 Cr7 F8 Ni1A -55.3(3) . . . . ?
O29 Cr7 F8 Cr1B -54.7(4) . . . . ?
O29 Cr7 O28 C67 -131.8(8) . . . . ?
O29 Cr7 O26 C62 -90(15) . . . . ?
O29 Cr7 O31 C77 97.5(9) . . . . ?
O30 Ni1A F1 Cr1A -124.2(4) . . . . ?
O30 Ni1A F1 Cr1B 151(100) . . . . ?
O30 Ni1A F1 Ni1B -124.8(4) . . . . ?
O30 Ni1A F8 Cr7 40.6(4) . . . . ?
O30 Ni1A F8 Cr1B -99(29) . . . . ?
O30 Ni1A O3 C7 86.6(8) . . . . ?
O30 Ni1A O3 Cr1B 98(29) . . . . ?
O30 Ni1A O1 C1 -61(9) . . . . ?
O30 Ni1A O1 Cr1B -26(24) . . . . ?
O30 Ni1A O32 C77 -51.9(7) . . . . ?
O30 Ni1A O32 Cr1B -142(100) . . . . ?
O23 Cr5 F6 Cr6 34.9(3) . . . . ?
O23 Cr5 F5 Cr4 51(12) . . . . ?
O23 Cr5 O20 C47 133.8(7) . . . . ?
O23 Cr5 O18 C42 177.1(8) . . . . ?
O23 Cr5 O21 C52 -47.1(7) . . . . ?
O20 Cr5 F6 Cr6 142(34) . . . . ?
O20 Cr5 F5 Cr4 52.1(3) . . . . ?
O20 Cr5 O23 C57 -170.0(8) . . . . ?
O20 Cr5 O18 C42 -95.4(8) . . . . ?
O20 Cr5 O21 C52 -134.6(7) . . . . ?
O20 C47 C48 C50 -114.2(10) . . . . ?
O20 C47 C48 C51 132.5(10) . . . . ?
O20 C47 C48 C49 10.8(18) . . . . ?
O14 Cr4 F5 Cr5 -123.0(3) . . . . ?
O14 Cr4 F4 Cr3 38.0(3) . . . . ?
O14 Cr4 O19 C47 81.8(9) . . . . ?
O14 Cr4 O17 C42 27(10) . . . . ?
O14 Cr4 O16 C37 -48.4(8) . . . . ?
O24 Cr6 F6 Cr5 -51.6(3) . . . . ?
O24 Cr6 F7 Cr7 131(10) . . . . ?
O24 Cr6 O25 C62 138.7(7) . . . . ?
O24 Cr6 O22 C52 92.8(8) . . . . ?
O24 Cr6 O27 C67 176.3(8) . . . . ?
O8 Cr2 F2 Cr1A -47.7(4) . . . . ?
O8 Cr2 F2 Ni1B -48.1(4) . . . . ?
O8 Cr2 F3 Cr3 7(7) . . . . ?
O8 Cr2 O6 C12 90.3(7) . . . . ?
O8 Cr2 O9 C22 134.1(7) . . . . ?
O8 Cr2 O11 C27 176.5(9) . . . . ?
O26 Cr7 F7 Cr6 -41.1(3) . . . . ?
O26 Cr7 F8 Ni1A 124.7(3) . . . . ?
O26 Cr7 F8 Cr1B 125.4(4) . . . . ?
O26 Cr7 O28 C67 48.2(8) . . . . ?
O26 Cr7 O29 C72 -139(15) . . . . ?
O26 Cr7 O31 C77 -83.5(9) . . . . ?
O10 Cr3 F3 Cr2 -40.4(3) . . . . ?
O10 Cr3 F4 Cr4 125.7(3) . . . . ?
O10 Cr3 O13 C32 -68(9) . . . . ?
O10 Cr3 O15 C37 -84.9(8) . . . . ?
O10 Cr3 O12 C27 53.3(8) . . . . ?
C2 C6 C5 N1 -0.6(11) . . . . ?
C2 C3 C4 N1 -0.6(12) . . . . ?
O9 Cr2 F2 Cr1A -136.5(3) . . . . ?
O9 Cr2 F2 Ni1B -136.8(4) . . . . ?
O9 Cr2 F3 Cr3 53.5(3) . . . . ?
O9 Cr2 O6 C12 -178(100) . . . . ?
O9 Cr2 O8 C17 136.3(8) . . . . ?
O9 Cr2 O11 C27 -94.7(9) . . . . ?
O15 Cr3 F3 Cr2 120(41) . . . . ?
O15 Cr3 F4 Cr4 37.4(3) . . . . ?
O15 Cr3 O13 C32 -50.8(7) . . . . ?
O15 Cr3 O10 C22 -176.2(8) . . . . ?
O15 Cr3 O12 C27 141.6(8) . . . . ?
O17 Cr4 F5 Cr5 55.6(3) . . . . ?
O17 Cr4 F4 Cr3 -142.4(3) . . . . ?
O17 Cr4 O19 C47 -97.7(9) . . . . ?
O17 Cr4 O14 C32 -159(9) . . . . ?
O17 Cr4 O16 C37 133.0(8) . . . . ?
O31 Cr7 F7 Cr6 13(5) . . . . ?
O31 Cr7 F8 Ni1A 36.7(3) . . . . ?
O31 Cr7 F8 Cr1B 37.3(4) . . . . ?
O31 Cr7 O28 C67 136.2(9) . . . . ?
O31 Cr7 O29 C72 -49.3(7) . . . . ?
O31 Cr7 O26 C62 -179.1(8) . . . . ?
O31 C77 C78 C79 -47.3(13) . . . . ?
O31 C77 C78 C80 69.8(11) . . . . ?
O31 C77 C78 C81 -170.6(12) . . . . ?
O4 Cr1A F2 Cr2 -105(8) . . . . ?
O4 Cr1A F2 Ni1B 12(48) . . . . ?
O4 Cr1A F1 Ni1A 48.6(4) . . . . ?
O4 Cr1A F1 Cr1B 48.8(4) . . . . ?
O4 Cr1A F1 Ni1B -167(100) . . . . ?
O4 Cr1A O5 C12 -139.2(8) . . . . ?
O4 Cr1A O5 Ni1B 158(30) . . . . ?
O4 Cr1A O7 C17 175.5(8) . . . . ?
O4 Cr1A O7 Ni1B 167(100) . . . . ?
O4 Cr1A O2 C1 -93.1(7) . . . . ?
O4 Cr1A O2 Ni1B -158(30) . . . . ?
O18 Cr5 F6 Cr6 122.9(3) . . . . ?
O18 Cr5 F5 Cr4 -38.4(3) . . . . ?
O18 Cr5 O23 C57 -79.5(8) . . . . ?
O18 Cr5 O20 C47 45.8(7) . . . . ?
O18 Cr5 O21 C52 -20(6) . . . . ?
O11 Cr2 F2 Cr1A -111(14) . . . . ?
O11 Cr2 F2 Ni1B -111(14) . . . . ?
O11 Cr2 F3 Cr3 -35.9(3) . . . . ?
O11 Cr2 O6 C12 176.2(7) . . . . ?
O11 Cr2 O8 C17 -134.1(8) . . . . ?
O11 Cr2 O9 C22 48.2(7) . . . . ?
O11 C27 C28 C29 -56.8(14) . . . . ?
O11 C27 C28 C30 -173.5(12) . . . . ?
O11 C27 C28 C31 53.9(14) . . . . ?
O32 Ni1A F1 Cr1A 115(5) . . . . ?
O32 Ni1A F1 Cr1B 31(100) . . . . ?
O32 Ni1A F1 Ni1B 115(5) . . . . ?
O32 Ni1A F8 Cr7 -52.3(4) . . . . ?
O32 Ni1A F8 Cr1B 168(100) . . . . ?
O32 Ni1A O3 C7 179.5(8) . . . . ?
O32 Ni1A O3 Cr1B -169(100) . . . . ?
O32 Ni1A O1 C1 153.9(7) . . . . ?
O32 Ni1A O1 Cr1B -171(100) . . . . ?
O32 Ni1A O30 C72 92.0(9) . . . . ?
O32 Ni1A O30 Cr1B 171(100) . . . . ?
O32 C77 C78 C79 135.0(10) . . . . ?
O32 C77 C78 C80 -107.9(10) . . . . ?
O32 C77 C78 C81 11.7(16) . . . . ?
O12 Cr3 F3 Cr2 50.4(3) . . . . ?
O12 Cr3 F4 Cr4 -14(18) . . . . ?
O12 Cr3 O13 C32 -138.2(7) . . . . ?
O12 Cr3 O10 C22 -88.8(8) . . . . ?
O12 Cr3 O15 C37 -175.7(8) . . . . ?
O12 C27 C28 C29 119.9(12) . . . . ?
O12 C27 C28 C30 3.2(18) . . . . ?
O12 C27 C28 C31 -129.3(11) . . . . ?
O27 Cr6 F6 Cr5 -3(7) . . . . ?
O27 Cr6 F7 Cr7 -35.7(3) . . . . ?
O27 Cr6 O25 C62 50.9(7) . . . . ?
O27 Cr6 O22 C52 -179.4(8) . . . . ?
O27 Cr6 O24 C57 -135.6(7) . . . . ?
O27 C67 C68 C71 43.5(16) . . . . ?
O27 C67 C68 C69 -58.6(14) . . . . ?
O27 C67 C68 C70 -169.4(18) . . . . ?
C5 N1 C4 C3 -1.0(11) . . . . ?
C5 C6 C2 C3 -0.9(11) . . . . ?
C5 C6 C2 C1 173.3(7) . . . . ?
O21 Cr5 F6 Cr6 -55.0(3) . . . . ?
O21 Cr5 F5 Cr4 142.6(3) . . . . ?
O21 Cr5 O23 C57 99.4(8) . . . . ?
O21 Cr5 O20 C47 -136.3(7) . . . . ?
O21 Cr5 O18 C42 150(6) . . . . ?
O21 C52 C53 C56 35.4(13) . . . . ?
O21 C52 C53 C54 -78.1(12) . . . . ?
O21 C52 C53 C55 160.2(15) . . . . ?
O16 Cr4 F5 Cr5 150(40) . . . . ?
O16 Cr4 F4 Cr3 -53.3(3) . . . . ?
O16 Cr4 O19 C47 173.3(9) . . . . ?
O16 Cr4 O14 C32 94.2(7) . . . . ?
O16 Cr4 O17 C42 133.9(7) . . . . ?
C3 C2 C1 O2 -178.2(7) . . . . ?
C3 C2 C1 O1 3.3(11) . . . . ?
C1 O2 Ni1B F2 84.2(7) . . . . ?
C1 O2 Ni1B F1 -2.4(7) . . . . ?
C1 O2 Ni1B O5 88(8) . . . . ?
C1 O2 Ni1B O7 178.3(6) . . . . ?
C1 O2 Ni1B O4 -94.2(7) . . . . ?
C1 O1 Cr1B F1 -29.5(8) . . . . ?
C1 O1 Cr1B F8 -114.5(7) . . . . ?
C1 O1 Cr1B O3 65.0(8) . . . . ?
C1 O1 Cr1B O30 -99(30) . . . . ?
C1 O1 Cr1B O32 154.2(7) . . . . ?
C1 C2 C3 C4 -172.8(7) . . . . ?
C12 O5 Ni1B F2 42.1(8) . . . . ?
C12 O5 Ni1B F1 128.7(8) . . . . ?
C12 O5 Ni1B O7 -52.1(8) . . . . ?
C12 O5 Ni1B O2 39(8) . . . . ?
C12 O5 Ni1B O4 -139.5(8) . . . . ?
C7 O3 Cr1B F1 -2.3(9) . . . . ?
C7 O3 Cr1B F8 73(16) . . . . ?
C7 O3 Cr1B O1 -92.1(8) . . . . ?
C7 O3 Cr1B O30 87.6(8) . . . . ?
C7 O3 Cr1B O32 179.5(8) . . . . ?
C7 O4 Ni1B F2 -76(12) . . . . ?
C7 O4 Ni1B F1 -33.0(9) . . . . ?
C7 O4 Ni1B O5 -122.0(8) . . . . ?
C7 O4 Ni1B O7 147.6(8) . . . . ?
C7 O4 Ni1B O2 58.1(9) . . . . ?
C17 O7 Ni1B F2 -2.8(9) . . . . ?
C17 O7 Ni1B F1 138(100) . . . . ?
C17 O7 Ni1B O5 86.4(9) . . . . ?
C17 O7 Ni1B O2 -89.8(9) . . . . ?
C17 O7 Ni1B O4 175.6(8) . . . . ?
C35 C33 C32 O13 -104.1(11) . . . . ?
C35 C33 C32 O14 73.5(11) . . . . ?
C4 N1 C5 C6 1.5(11) . . . . ?
C24 C23 C22 O10 144.8(8) . . . . ?
C24 C23 C22 O9 -38.5(10) . . . . ?
C72 O30 Cr1B F1 -83.4(9) . . . . ?
C72 O30 Cr1B F8 1.7(10) . . . . ?
C72 O30 Cr1B O3 -177.8(8) . . . . ?
C72 O30 Cr1B O1 -14(30) . . . . ?
C72 O30 Cr1B O32 92.9(9) . . . . ?
C44 C43 C42 O17 -0.7(11) . . . . ?
C44 C43 C42 O18 178.8(8) . . . . ?
C25 C23 C22 O10 22.1(11) . . . . ?
C25 C23 C22 O9 -161.1(8) . . . . ?
C66 C63 C62 O25 -8.6(12) . . . . ?
C66 C63 C62 O26 174.9(8) . . . . ?
C9 C8 C7 O3 -19.6(16) . . . . ?
C9 C8 C7 O4 163.4(13) . . . . ?
C10 C8 C7 O3 -149.2(9) . . . . ?
C10 C8 C7 O4 33.9(13) . . . . ?
C45 C43 C42 O17 119.5(9) . . . . ?
C45 C43 C42 O18 -61.0(10) . . . . ?
C34 C33 C32 O13 140.7(9) . . . . ?
C34 C33 C32 O14 -41.7(11) . . . . ?
C77 O32 Cr1B F1 66(8) . . . . ?
C77 O32 Cr1B F8 39.1(8) . . . . ?
C77 O32 Cr1B O3 -138.9(7) . . . . ?
C77 O32 Cr1B O1 126.7(7) . . . . ?
C77 O32 Cr1B O30 -52.2(8) . . . . ?
C64 C63 C62 O25 110.2(9) . . . . ?
C64 C63 C62 O26 -66.3(10) . . . . ?
C46 C43 C42 O17 -122.0(9) . . . . ?
C46 C43 C42 O18 57.5(10) . . . . ?
C40 C38 C37 O15 -114.1(11) . . . . ?
C40 C38 C37 O16 68.0(11) . . . . ?
C65 C63 C62 O25 -131.1(9) . . . . ?
C65 C63 C62 O26 52.4(11) . . . . ?
C36 C33 C32 O13 20.8(12) . . . . ?
C36 C33 C32 O14 -161.5(9) . . . . ?
C26 C23 C22 O10 -99.0(9) . . . . ?
C26 C23 C22 O9 77.8(9) . . . . ?
C41 C38 C37 O15 -0.4(13) . . . . ?
C41 C38 C37 O16 -178.3(9) . . . . ?
C19 C18 C17 O7 -176.9(12) . . . . ?
C19 C18 C17 O8 5.7(19) . . . . ?
C61 C58 C57 O23 -39.3(12) . . . . ?
C61 C58 C57 O24 143.0(10) . . . . ?
C39 C38 C37 O15 118.9(13) . . . . ?
C39 C38 C37 O16 -59.0(15) . . . . ?
C59 C58 C57 O23 71.7(12) . . . . ?
C59 C58 C57 O24 -106.0(11) . . . . ?
C11 C8 C7 O3 93.4(13) . . . . ?
C11 C8 C7 O4 -83.6(13) . . . . ?
C21 C18 C17 O7 77.7(14) . . . . ?
C21 C18 C17 O8 -99.7(11) . . . . ?
C20 C18 C17 O7 -27(2) . . . . ?
C20 C18 C17 O8 155.4(15) . . . . ?
C76 C73 C72 O29 -118.6(12) . . . . ?
C76 C73 C72 O30 60.0(13) . . . . ?
C75 C73 C72 O29 6.3(18) . . . . ?
C75 C73 C72 O30 -175.1(15) . . . . ?
C60 C58 C57 O23 -168.1(11) . . . . ?
C60 C58 C57 O24 14.2(14) . . . . ?
C74 C73 C72 O29 129.3(10) . . . . ?
C74 C73 C72 O30 -52.1(13) . . . . ?
N100 C101 C1C C1A -179.2(9) . . . . ?
N100 C1B C105 C106 -178.8(10) . . . . ?
C101 N100 C1B C105 -177.6(10) . . . . ?
C1B N100 C101 C1C -173.5(10) . . . . ?
Cr1B F1 Ni1B F2 -132.6(4) . . . . ?
Cr1B F1 Ni1B O5 138.0(4) . . . . ?
Cr1B F1 Ni1B O7 87(37) . . . . ?
Cr1B F1 Ni1B O2 -45.8(4) . . . . ?
Cr1B F1 Ni1B O4 48.9(5) . . . . ?
Cr1B O3 C7 C8 -154.1(7) . . . . ?
Cr1B O3 C7 O4 22.5(14) . . . . ?
Cr1B O1 C1 O2 -10.8(13) . . . . ?
Cr1B O1 C1 C2 167.5(6) . . . . ?
Cr1B O30 C72 O29 -15.5(15) . . . . ?
Cr1B O30 C72 C73 166.1(7) . . . . ?
Cr1B O32 C77 O31 -7.6(13) . . . . ?
Cr1B O32 C77 C78 169.8(7) . . . . ?
Ni1B F1 Cr1B F8 144.0(4) . . . . ?
Ni1B F1 Cr1B O3 -38.0(5) . . . . ?
Ni1B F1 Cr1B O1 56.4(5) . . . . ?
Ni1B F1 Cr1B O30 -124.8(4) . . . . ?
Ni1B F1 Cr1B O32 117(8) . . . . ?
Ni1B O5 C12 O6 -13.2(13) . . . . ?
Ni1B O5 C12 C13 165.9(7) . . . . ?
Ni1B O7 C17 O8 -2.8(15) . . . . ?
Ni1B O7 C17 C18 -179.8(10) . . . . ?
Ni1B O2 C1 O1 32.2(12) . . . . ?
Ni1B O2 C1 C2 -146.0(6) . . . . ?
Ni1B O4 C7 O3 0.7(15) . . . . ?
Ni1B O4 C7 C8 177.4(7) . . . . ?

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Re2(O2C2H3)4]'
####################################################################### 
# 
# 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_lc104
_database_code_depnum_ccdc_archive 'CCDC 1424335'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-08T13:25:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC2H2C5H4N)]2[Cu2(O2C5H9)4]'
_chemical_formula_sum            'C212 H366 Cr14 Cu2 F16 N4 Ni2 O72 '
_chemical_formula_weight         5399.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.2667(15)
_cell_length_b                   17.5635(9)
_cell_length_c                   30.8297(15)
_cell_angle_alpha                90
_cell_angle_beta                 117.007(2)
_cell_angle_gamma                90
_cell_volume                     15084.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             5672.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_number            124616
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         29.036
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_ful 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             30935
_reflns_number_gt                22178
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. The structure contains solvent accessible
voids. However, the location of descrete solvent molecules in these voids 
could not be determined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1496P)²+27.9790P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         30935
_refine_ls_number_parameters     1410
_refine_ls_number_restraints     671
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.264
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.002 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0053 0.0125 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2328 0.7369 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.1906 1.3024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.133 1.4803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38395(16) 0.8416(3) 0.22418(15) 0.0448(10) Uani 1 d . .
C2 C 0.38610(19) 0.9121(3) 0.19630(19) 0.0563(13) Uani 1 d . .
C3 C 0.4111(4) 0.8969(6) 0.1670(4) 0.150(5) Uani 1 d . .
H3A H 0.3959 0.8537 0.1453 0.226 Uiso 1 calc . .
H3B H 0.4448 0.8848 0.1886 0.226 Uiso 1 calc . .
H3C H 0.4094 0.942 0.1476 0.226 Uiso 1 calc . .
C4 C 0.4070(5) 0.9764(6) 0.2304(3) 0.147(5) Uani 1 d . .
H4A H 0.389 0.9839 0.249 0.22 Uiso 1 calc . .
H4B H 0.4054 1.0228 0.212 0.22 Uiso 1 calc . .
H4C H 0.4406 0.9651 0.2528 0.22 Uiso 1 calc . .
C5 C 0.3332(3) 0.9313(6) 0.1629(4) 0.122(4) Uani 1 d . .
H5A H 0.3168 0.9421 0.1827 0.183 Uiso 1 calc . .
H5B H 0.3177 0.888 0.1414 0.183 Uiso 1 calc . .
H5C H 0.3314 0.9761 0.1431 0.183 Uiso 1 calc . .
C6 C 0.45305(16) 0.6976(3) 0.32068(16) 0.0462(11) Uani 1 d . .
C7 C 0.50188(18) 0.6803(4) 0.36326(18) 0.0598(14) Uani 1 d . .
C8 C 0.5263(2) 0.6159(5) 0.3496(2) 0.0810(19) Uani 1 d . .
H8A H 0.5577 0.6051 0.3771 0.122 Uiso 1 calc . .
H8B H 0.5307 0.6312 0.3213 0.122 Uiso 1 calc . .
H8C H 0.5063 0.5701 0.3416 0.122 Uiso 1 calc . .
C9 C 0.5331(2) 0.7513(5) 0.3774(3) 0.095(2) Uani 1 d . .
H9A H 0.5644 0.7395 0.4047 0.142 Uiso 1 calc . .
H9B H 0.5174 0.7915 0.387 0.142 Uiso 1 calc . .
H9C H 0.5377 0.7685 0.3495 0.142 Uiso 1 calc . .
C10 C 0.4922(2) 0.6544(6) 0.4062(2) 0.092(3) Uani 1 d . .
H10A H 0.5227 0.6426 0.4345 0.139 Uiso 1 calc . .
H10B H 0.4717 0.609 0.3966 0.139 Uiso 1 calc . .
H10C H 0.4759 0.6954 0.4145 0.139 Uiso 1 calc . .
C11 C 0.3925(2) 0.8735(3) 0.3914(2) 0.0620(14) Uani 1 d . .
C12 C 0.4214(3) 0.9420(4) 0.4197(3) 0.085(2) Uani 1 d . .
C13 C 0.4196(5) 1.0049(5) 0.3843(4) 0.143(4) Uani 1 d . .
H13A H 0.3864 1.0221 0.3654 0.215 Uiso 1 calc . .
H13B H 0.4317 0.9849 0.3623 0.215 Uiso 1 calc . .
H13C H 0.4397 1.0478 0.4028 0.215 Uiso 1 calc . .
C14 C 0.4719(4) 0.9169(7) 0.4488(5) 0.166(5) Uani 1 d . .
H14A H 0.4914 0.96 0.4675 0.249 Uiso 1 calc . .
H14B H 0.4844 0.8978 0.4269 0.249 Uiso 1 calc . .
H14C H 0.4731 0.8763 0.4711 0.249 Uiso 1 calc . .
C15 C 0.4008(4) 0.9717(5) 0.4525(3) 0.101(3) Uani 1 d . .
H15A H 0.3679 0.9896 0.4326 0.151 Uiso 1 calc . .
H15B H 0.4206 1.014 0.4722 0.151 Uiso 1 calc . .
H15C H 0.4007 0.9307 0.474 0.151 Uiso 1 calc . .
C16 C 0.27285(19) 0.8228(3) 0.30227(18) 0.0471(11) Uani 1 d . .
C17 C 0.2232(2) 0.8621(3) 0.2769(2) 0.0616(14) Uani 1 d . .
C18 C 0.2077(2) 0.8697(4) 0.2229(2) 0.0681(15) Uani 1 d . .
H18A H 0.2036 0.819 0.2084 0.102 Uiso 1 calc . .
H18B H 0.2322 0.8977 0.218 0.102 Uiso 1 calc . .
H18C H 0.1772 0.8974 0.2075 0.102 Uiso 1 calc . .
C19 C 0.2298(3) 0.9406(4) 0.3008(3) 0.089(2) Uani 1 d . .
H19A H 0.2398 0.9344 0.3356 0.133 Uiso 1 calc . .
H19B H 0.1995 0.9687 0.2856 0.133 Uiso 1 calc . .
H19C H 0.2546 0.9689 0.2963 0.133 Uiso 1 calc . .
C20 C 0.1879(3) 0.8141(5) 0.2874(3) 0.096(2) Uani 1 d . .
H20A H 0.1992 0.8108 0.3226 0.143 Uiso 1 calc . .
H20B H 0.1857 0.7629 0.274 0.143 Uiso 1 calc . .
H20C H 0.1561 0.8381 0.2722 0.143 Uiso 1 calc . .
C21 C 0.2842(3) 0.7562(4) 0.4514(3) 0.081(2) Uani 1 d . .
C22 C 0.2652(4) 0.8177(5) 0.4751(4) 0.114(3) Uani 1 d . .
C23 C 0.2218(3) 0.7917(6) 0.4775(3) 0.110(3) Uani 1 d . .
H23A H 0.1953 0.7877 0.4445 0.165 Uiso 1 calc . .
H23B H 0.2132 0.8283 0.4963 0.165 Uiso 1 calc . .
H23C H 0.2277 0.7418 0.4934 0.165 Uiso 1 calc . .
C24 C 0.3043(4) 0.8277(9) 0.5240(4) 0.181(6) Uani 1 d . .
H24A H 0.3331 0.8447 0.5218 0.272 Uiso 1 calc . .
H24B H 0.3109 0.7791 0.5415 0.272 Uiso 1 calc . .
H24C H 0.2952 0.8658 0.5415 0.272 Uiso 1 calc . .
C25 C 0.2532(6) 0.8922(6) 0.4424(6) 0.193(7) Uani 1 d . .
H25A H 0.2267 0.8815 0.4102 0.289 Uiso 1 calc . .
H25B H 0.2816 0.9077 0.439 0.289 Uiso 1 calc . .
H25C H 0.2438 0.9332 0.4579 0.289 Uiso 1 calc . .
C26 C 0.3827(3) 0.6273(4) 0.47021(18) 0.0663(16) Uani 1 d . .
C27 C 0.4279(4) 0.6046(5) 0.5164(2) 0.100(3) Uani 1 d . .
C28 C 0.4688(4) 0.6197(14) 0.5118(4) 0.279(11) Uani 1 d . .
H28A H 0.4676 0.5922 0.4835 0.418 Uiso 1 calc . .
H28B H 0.497 0.6031 0.5412 0.418 Uiso 1 calc . .
H28C H 0.471 0.6745 0.5072 0.418 Uiso 1 calc . .
C29 C 0.4255(5) 0.6375(13) 0.5572(3) 0.246(9) Uani 1 d . .
H29A H 0.3951 0.6234 0.557 0.369 Uiso 1 calc . .
H29B H 0.4275 0.693 0.5557 0.369 Uiso 1 calc . .
H29C H 0.4523 0.6188 0.5872 0.369 Uiso 1 calc . .
C30 C 0.4235(8) 0.5175(9) 0.5214(7) 0.311(13) Uani 1 d . .
H30A H 0.3944 0.5065 0.5248 0.466 Uiso 1 calc . .
H30B H 0.4517 0.499 0.5503 0.466 Uiso 1 calc . .
H30C H 0.4217 0.4918 0.4924 0.466 Uiso 1 calc . .
C31 C 0.2529(4) 0.4788(4) 0.4675(3) 0.102(3) Uani 1 d . .
C32 C 0.2508(4) 0.4608(6) 0.5151(3) 0.119(3) Uani 1 d . .
C33 C 0.2458(3) 0.5307(6) 0.5383(2) 0.104(3) Uani 1 d . .
H33A H 0.272 0.5657 0.5432 0.156 Uiso 1 calc . .
H33B H 0.247 0.5183 0.5698 0.156 Uiso 1 calc . .
H33C H 0.215 0.5549 0.5173 0.156 Uiso 1 calc . .
C34 C 0.3009(5) 0.4224(5) 0.5498(3) 0.128(4) Uani 1 d . .
H34A H 0.3047 0.3755 0.5347 0.192 Uiso 1 calc . .
H34B H 0.3018 0.4105 0.5812 0.192 Uiso 1 calc . .
H34C H 0.327 0.4577 0.5548 0.192 Uiso 1 calc . .
C35 C 0.2138(6) 0.4006(10) 0.5053(4) 0.233(9) Uani 1 d . .
H35A H 0.2212 0.3561 0.4907 0.349 Uiso 1 calc . .
H35B H 0.1821 0.4205 0.4829 0.349 Uiso 1 calc . .
H35C H 0.2138 0.3857 0.5359 0.349 Uiso 1 calc . .
C36 C 0.1788(3) 0.5524(4) 0.3506(3) 0.089(2) Uani 1 d . .
C37 C 0.1269(4) 0.5780(7) 0.3309(6) 0.152(4) Uani 1 d . .
C38 C 0.1193(5) 0.6561(11) 0.3086(12) 0.364(14) Uani 1 d . .
H38A H 0.1445 0.6904 0.3307 0.547 Uiso 1 calc . .
H38B H 0.0879 0.6755 0.3032 0.547 Uiso 1 calc . .
H38C H 0.1205 0.6533 0.2775 0.547 Uiso 1 calc . .
C39 C 0.1218(5) 0.5945(11) 0.3778(8) 0.271(10) Uani 1 d . .
H39A H 0.1453 0.6332 0.3973 0.407 Uiso 1 calc . .
H39B H 0.1276 0.5476 0.3969 0.407 Uiso 1 calc . .
H39C H 0.0894 0.6132 0.369 0.407 Uiso 1 calc . .
C40 C 0.0909(4) 0.5190(7) 0.3011(4) 0.131(4) Uani 1 d . .
H40A H 0.0964 0.4723 0.3202 0.196 Uiso 1 calc . .
H40B H 0.0945 0.5082 0.2717 0.196 Uiso 1 calc . .
H40C H 0.0585 0.538 0.2918 0.196 Uiso 1 calc . .
C41 C 0.1933(3) 0.2738(4) 0.3367(2) 0.0761(19) Uani 1 d . .
C42 C 0.1582(4) 0.2151(5) 0.3377(3) 0.101(3) Uani 1 d . .
C43 C 0.1452(5) 0.2283(7) 0.3765(4) 0.160(5) Uani 1 d . .
H43A H 0.1743 0.2388 0.4068 0.24 Uiso 1 calc . .
H43B H 0.1292 0.183 0.3808 0.24 Uiso 1 calc . .
H43C H 0.1235 0.272 0.3683 0.24 Uiso 1 calc . .
C44 C 0.1887(6) 0.1367(7) 0.3568(7) 0.202(6) Uani 1 d . .
H44A H 0.2139 0.1438 0.3902 0.303 Uiso 1 calc . .
H44B H 0.2033 0.1236 0.3356 0.303 Uiso 1 calc . .
H44C H 0.1672 0.0956 0.356 0.303 Uiso 1 calc . .
C45 C 0.1247(5) 0.1956(10) 0.2904(4) 0.215(8) Uani 1 d . .
H45A H 0.1411 0.1889 0.2701 0.322 Uiso 1 calc . .
H45B H 0.1007 0.2362 0.2768 0.322 Uiso 1 calc . .
H45C H 0.1087 0.1479 0.2911 0.322 Uiso 1 calc . .
C46 C 0.3214(3) 0.3083(3) 0.38623(18) 0.0698(17) Uani 1 d . .
C47 C 0.3630(3) 0.2594(4) 0.4231(2) 0.093(3) Uani 1 d . .
C48 C 0.3951(4) 0.2341(5) 0.4032(3) 0.110(3) Uani 1 d . .
H48A H 0.3768 0.2047 0.3734 0.166 Uiso 1 calc . .
H48B H 0.4205 0.202 0.4273 0.166 Uiso 1 calc . .
H48C H 0.4095 0.2785 0.3958 0.166 Uiso 1 calc . .
C49 C 0.3385(5) 0.1928(5) 0.4338(4) 0.142(4) Uani 1 d . .
H49A H 0.3174 0.2117 0.4471 0.212 Uiso 1 calc . .
H49B H 0.3628 0.159 0.4576 0.212 Uiso 1 calc . .
H49C H 0.3195 0.1646 0.4037 0.212 Uiso 1 calc . .
C50 C 0.3914(4) 0.3050(6) 0.4697(3) 0.147(5) Uani 1 d . .
H50A H 0.3699 0.3217 0.483 0.22 Uiso 1 calc . .
H50B H 0.4058 0.3496 0.4622 0.22 Uiso 1 calc . .
H50C H 0.4169 0.273 0.4936 0.22 Uiso 1 calc . .
C51 C 0.2535(2) 0.2082(3) 0.21455(17) 0.0589(14) Uani 1 d . .
C52 C 0.2509(2) 0.1242(3) 0.20175(18) 0.0574(13) Uani 1 d . .
C53 C 0.2918(2) 0.0825(3) 0.2441(2) 0.0645(15) Uani 1 d . .
H53A H 0.2908 0.0282 0.2363 0.097 Uiso 1 calc . .
H53B H 0.288 0.0887 0.2738 0.097 Uiso 1 calc . .
H53C H 0.3227 0.1039 0.2493 0.097 Uiso 1 calc . .
C54 C 0.2030(2) 0.0947(3) 0.1945(2) 0.0698(16) Uani 1 d . .
H54A H 0.2003 0.0404 0.1862 0.105 Uiso 1 calc . .
H54B H 0.1773 0.1228 0.168 0.105 Uiso 1 calc . .
H54C H 0.2 0.1015 0.2246 0.105 Uiso 1 calc . .
C55 C 0.2563(3) 0.1143(3) 0.1549(2) 0.0764(19) Uani 1 d . .
H55A H 0.2549 0.06 0.1469 0.115 Uiso 1 calc . .
H55B H 0.2873 0.1352 0.1598 0.115 Uiso 1 calc . .
H55C H 0.2303 0.1412 0.1281 0.115 Uiso 1 calc . .
C56 C 0.1735(2) 0.3709(3) 0.18727(19) 0.0561(12) Uani 1 d . .
C57 C 0.1188(3) 0.3846(5) 0.1609(3) 0.0801(18) Uani 1 d . .
C58 C 0.1056(3) 0.4294(7) 0.1956(4) 0.125(3) Uani 1 d . .
H58A H 0.115 0.4002 0.2257 0.187 Uiso 1 calc . .
H58B H 0.0709 0.4383 0.1802 0.187 Uiso 1 calc . .
H58C H 0.1225 0.4783 0.2033 0.187 Uiso 1 calc . .
C59 C 0.1045(3) 0.4274(6) 0.1134(3) 0.110(3) Uani 1 d . .
H59A H 0.0697 0.4356 0.0972 0.165 Uiso 1 calc . .
H59B H 0.1137 0.3975 0.092 0.165 Uiso 1 calc . .
H59C H 0.121 0.4767 0.1202 0.165 Uiso 1 calc . .
C60 C 0.0936(3) 0.3079(6) 0.1513(3) 0.124(4) Uani 1 d . .
H60A H 0.1029 0.2815 0.1822 0.187 Uiso 1 calc . .
H60B H 0.103 0.2772 0.1305 0.187 Uiso 1 calc . .
H60C H 0.0588 0.3156 0.1349 0.187 Uiso 1 calc . .
C61 C 0.2706(3) 0.3872(3) 0.09417(18) 0.0642(15) Uani 1 d . .
C62 C 0.2534(5) 0.3577(6) 0.0429(3) 0.144(4) Uani 1 d . .
C63 C 0.2969(8) 0.3001(8) 0.0493(7) 0.252(8) Uani 1 d . .
H63A H 0.2983 0.2576 0.0705 0.377 Uiso 1 calc . .
H63B H 0.3275 0.3278 0.0638 0.377 Uiso 1 calc . .
H63C H 0.2911 0.2804 0.0173 0.377 Uiso 1 calc . .
C64 C 0.2070(6) 0.3163(9) 0.0244(3) 0.236(8) Uani 1 d . .
H64A H 0.2087 0.2786 0.0485 0.354 Uiso 1 calc . .
H64B H 0.2006 0.2905 -0.0061 0.354 Uiso 1 calc . .
H64C H 0.1811 0.3526 0.0186 0.354 Uiso 1 calc . .
C65 C 0.2564(6) 0.4177(8) 0.0106(3) 0.218(8) Uani 1 d . .
H65A H 0.2452 0.3972 -0.0223 0.327 Uiso 1 calc . .
H65B H 0.2897 0.4347 0.0231 0.327 Uiso 1 calc . .
H65C H 0.2362 0.4609 0.0098 0.327 Uiso 1 calc . .
C66 C 0.3707(3) 0.3545(4) 0.2161(2) 0.074(2) Uani 1 d . .
C67 C 0.4128(3) 0.3006(6) 0.2425(3) 0.111(3) Uani 1 d . .
C68 C 0.4024(3) 0.2257(5) 0.2140(4) 0.107(3) Uani 1 d . .
H68A H 0.3992 0.2356 0.1814 0.161 Uiso 1 calc . .
H68B H 0.3724 0.2038 0.2113 0.161 Uiso 1 calc . .
H68C H 0.4288 0.19 0.2312 0.161 Uiso 1 calc . .
C69 C 0.4172(7) 0.2897(13) 0.2921(4) 0.320(12) Uani 1 d . .
H69A H 0.4429 0.2531 0.3099 0.481 Uiso 1 calc . .
H69B H 0.3869 0.2703 0.2897 0.481 Uiso 1 calc . .
H69C H 0.4249 0.3385 0.3093 0.481 Uiso 1 calc . .
C70 C 0.4572(4) 0.3327(6) 0.2447(6) 0.181(6) Uani 1 d . .
H70A H 0.4537 0.338 0.2116 0.272 Uiso 1 calc . .
H70B H 0.4841 0.2986 0.2635 0.272 Uiso 1 calc . .
H70C H 0.4632 0.3827 0.2604 0.272 Uiso 1 calc . .
C71 C 0.41048(18) 0.5876(4) 0.15575(17) 0.0576(14) Uani 1 d . .
C72 C 0.4474(2) 0.5829(5) 0.1362(2) 0.087(2) Uani 1 d . .
C73 C 0.4948(3) 0.5784(9) 0.1761(4) 0.166(6) Uani 1 d . .
H73A H 0.498 0.6156 0.2011 0.249 Uiso 1 calc . .
H73B H 0.5186 0.5895 0.1644 0.249 Uiso 1 calc . .
H73C H 0.5003 0.527 0.19 0.249 Uiso 1 calc . .
C74 C 0.4300(3) 0.5357(7) 0.0920(3) 0.121(4) Uani 1 d . .
H74A H 0.3969 0.55 0.0697 0.181 Uiso 1 calc . .
H74B H 0.4311 0.4819 0.1008 0.181 Uiso 1 calc . .
H74C H 0.4505 0.5438 0.076 0.181 Uiso 1 calc . .
C75 C 0.4523(4) 0.6688(7) 0.1169(4) 0.138(4) Uani 1 d . .
H75A H 0.4221 0.6823 0.0885 0.207 Uiso 1 calc . .
H75B H 0.4785 0.6691 0.1078 0.207 Uiso 1 calc . .
H75C H 0.4591 0.7059 0.1429 0.207 Uiso 1 calc . .
C76 C 0.28414(16) 0.6530(3) 0.13246(15) 0.0456(11) Uani 1 d . .
C77 C 0.23886(18) 0.6953(3) 0.10310(17) 0.0542(12) Uani 1 d . .
H77 H 0.2133 0.6694 0.0772 0.065 Uiso 1 calc . .
C78 C 0.23277(17) 0.7668(3) 0.11141(17) 0.0536(12) Uani 1 d . .
H78 H 0.2595 0.7923 0.1362 0.064 Uiso 1 calc . .
C79 C 0.18837(17) 0.8108(4) 0.08588(18) 0.0572(13) Uani 1 d . .
C80 C 0.18548(19) 0.8840(4) 0.1011(2) 0.0624(14) Uani 1 d . .
H80 H 0.2124 0.9061 0.1276 0.075 Uiso 1 calc . .
C81 C 0.1435(2) 0.9248(4) 0.0778(2) 0.0704(16) Uani 1 d . .
H81 H 0.1424 0.9749 0.0889 0.085 Uiso 1 calc . .
N82 N 0.10482(18) 0.8977(4) 0.0411(2) 0.0802(16) Uani 1 d . .
C83 C 0.1082(3) 0.8301(6) 0.0254(3) 0.110(3) Uani 1 d . .
H83 H 0.0808 0.8098 -0.0014 0.132 Uiso 1 calc . .
C84 C 0.1491(2) 0.7866(5) 0.0452(3) 0.090(2) Uani 1 d . .
H84 H 0.1501 0.7395 0.0306 0.108 Uiso 1 calc . .
C91 C 0.4123(3) 0.4623(5) 0.3742(3) 0.100(3) Uani 1 d . .
H91A H 0.4435 0.448 0.3764 0.15 Uiso 1 calc . .
H91B H 0.3958 0.4166 0.3771 0.15 Uiso 1 calc . .
H91C H 0.4171 0.4979 0.4005 0.15 Uiso 1 calc . .
C92 C 0.3820(3) 0.5003(5) 0.3253(2) 0.088(2) Uani 1 d . .
H92A H 0.3993 0.5456 0.3222 0.106 Uiso 1 calc . .
H92B H 0.3778 0.4644 0.2988 0.106 Uiso 1 calc . .
C93 C 0.3348(2) 0.5235(3) 0.31941(18) 0.0598(14) Uani 1 d . .
H93A H 0.3392 0.5582 0.3464 0.072 Uiso 1 calc . .
H93B H 0.3174 0.478 0.3218 0.072 Uiso 1 calc . .
N94 N 0.30547(17) 0.5620(3) 0.27276(17) 0.0622(12) Uani 1 d . .
H94A H 0.3054 0.5298 0.2464 0.075 Uiso 1 calc . .
H94B H 0.3216 0.6104 0.2725 0.075 Uiso 1 calc . .
C95 C 0.2553(2) 0.5797(4) 0.2606(2) 0.0644(14) Uani 1 d . .
H95A H 0.2544 0.6106 0.2871 0.077 Uiso 1 calc . .
H95B H 0.2377 0.5318 0.258 0.077 Uiso 1 calc . .
C96 C 0.2309(2) 0.6233(4) 0.2128(3) 0.0793(18) Uani 1 d . .
H96A H 0.2472 0.6729 0.2164 0.095 Uiso 1 calc . .
H96B H 0.2343 0.5942 0.1871 0.095 Uiso 1 calc . .
C97 C 0.1791(3) 0.6368(6) 0.1974(4) 0.124(3) Uani 1 d . .
H97A H 0.165 0.6648 0.1666 0.186 Uiso 1 calc . .
H97B H 0.1755 0.6668 0.2224 0.186 Uiso 1 calc . .
H97C H 0.1626 0.5879 0.1932 0.186 Uiso 1 calc . .
C301 C 0.0782(7) 0.7735(11) 0.1314(7) 0.220(8) Uiso 1 d . .
H30D H 0.0612 0.8221 0.1203 0.33 Uiso 1 calc . .
H30E H 0.0812 0.7489 0.1044 0.33 Uiso 1 calc . .
H30F H 0.1102 0.7829 0.1582 0.33 Uiso 1 calc . .
C302 C 0.0523(5) 0.7261(12) 0.1476(7) 0.229(8) Uiso 1 d . .
C303 C 0.0415(7) 0.7570(9) 0.1830(7) 0.304(12) Uiso 1 d . .
H303 H 0.0533 0.806 0.196 0.365 Uiso 1 calc . .
C304 C 0.0134(8) 0.7163(16) 0.1992(7) 0.429(17) Uiso 1 d . .
H304 H 0.006 0.7374 0.2234 0.515 Uiso 1 calc . .
C305 C -0.0038(7) 0.6447(16) 0.1801(9) 0.424(17) Uiso 1 d . .
H305 H -0.023 0.6168 0.1913 0.509 Uiso 1 calc . .
C306 C 0.0070(7) 0.6137(9) 0.1448(8) 0.351(14) Uiso 1 d . .
H306 H -0.0048 0.5648 0.1317 0.421 Uiso 1 calc . .
C307 C 0.0350(7) 0.6544(13) 0.1285(5) 0.255(9) Uiso 1 d . .
H307 H 0.0424 0.6333 0.1043 0.306 Uiso 1 calc . .
C1A C -0.0453(3) 0.8792(6) -0.0009(3) 0.098(2) Uani 1 d . .
C2A C -0.0741(3) 0.8086(6) -0.0029(3) 0.106(3) Uani 1 d . .
C3A C -0.0465(4) 0.7361(6) -0.0024(4) 0.129(4) Uani 1 d . .
H3A1 H -0.0305 0.7436 -0.023 0.194 Uiso 1 calc . .
H3A2 H -0.069 0.6934 -0.015 0.194 Uiso 1 calc . .
H3A3 H -0.0225 0.7251 0.031 0.194 Uiso 1 calc . .
C4A C -0.0845(4) 0.8094(7) 0.0407(3) 0.130(4) Uani 1 d . .
H4A1 H -0.0546 0.8018 0.0706 0.195 Uiso 1 calc . .
H4A2 H -0.1071 0.7684 0.0373 0.195 Uiso 1 calc . .
H4A3 H -0.0987 0.8586 0.0422 0.195 Uiso 1 calc . .
C5A C -0.1227(3) 0.8155(7) -0.0508(3) 0.124(4) Uani 1 d . .
H5A1 H -0.1404 0.8603 -0.0488 0.187 Uiso 1 calc . .
H5A2 H -0.1421 0.7697 -0.0548 0.187 Uiso 1 calc . .
H5A3 H -0.116 0.8207 -0.0788 0.187 Uiso 1 calc . .
C6A C -0.0209(2) 0.9755(5) -0.0882(3) 0.089(2) Uani 1 d . .
C7A C -0.0318(3) 0.9644(6) -0.1406(3) 0.100(3) Uani 1 d . .
C8A C -0.0185(4) 0.8852(7) -0.1502(4) 0.140(4) Uani 1 d . .
H8A1 H 0.0152 0.8747 -0.1275 0.209 Uiso 1 calc . .
H8A2 H -0.0228 0.8823 -0.1837 0.209 Uiso 1 calc . .
H8A3 H -0.0391 0.8475 -0.1456 0.209 Uiso 1 calc . .
C9A C 0.0024(4) 1.0225(6) -0.1496(4) 0.119(3) Uani 1 d . .
H9A1 H -0.0038 1.0743 -0.1421 0.178 Uiso 1 calc . .
H9A2 H -0.0038 1.0198 -0.1837 0.178 Uiso 1 calc . .
H9A3 H 0.036 1.0091 -0.1285 0.178 Uiso 1 calc . .
C10A C -0.0833(3) 0.9874(8) -0.1757(3) 0.140(4) Uani 1 d . .
H10D H -0.1056 0.9495 -0.1744 0.21 Uiso 1 calc . .
H10E H -0.0868 0.9901 -0.2089 0.21 Uiso 1 calc . .
H10F H -0.0904 1.0373 -0.1663 0.21 Uiso 1 calc . .
Cr1 Cr 0.38044(2) 0.67207(4) 0.21952(2) 0.04409(17) Uani 0.5 d . .
Ni1 Ni 0.38044(2) 0.67207(4) 0.21952(2) 0.04409(17) Uani 0.5 d . .
Cr2 Cr 0.36350(3) 0.78211(4) 0.30126(2) 0.03937(17) Uani 1 d . .
Cr3 Cr 0.33729(3) 0.74071(4) 0.39396(2) 0.04476(19) Uani 1 d . .
Cr4 Cr 0.27584(4) 0.60091(6) 0.41427(4) 0.0705(3) Uani 1 d . .
Cr5 Cr 0.24384(4) 0.41888(5) 0.37472(3) 0.0620(3) Uani 1 d . .
Cr6 Cr 0.24895(4) 0.31773(5) 0.28330(3) 0.0542(2) Uani 1 d . .
Cr7 Cr 0.26665(3) 0.36439(5) 0.18605(3) 0.0509(2) Uani 1 d . .
Cr8 Cr 0.33241(2) 0.50285(4) 0.16568(2) 0.04511(18) Uani 0.5 d . .
Ni8 Ni 0.33241(2) 0.50285(4) 0.16568(2) 0.04511(18) Uani 0.5 d . .
Cu1 Cu 0.03856(3) 0.95982(6) 0.01310(3) 0.0886(3) Uani 1 d . .
F1 F 0.34372(9) 0.70073(15) 0.25556(8) 0.0398(5) Uani 1 d . .
F2 F 0.35790(9) 0.71110(14) 0.34671(8) 0.0403(5) Uani 1 d . .
F3 F 0.29294(10) 0.65695(15) 0.37214(9) 0.0472(6) Uani 1 d . .
F4 F 0.28556(12) 0.50572(16) 0.38800(10) 0.0558(7) Uani 1 d . .
F5 F 0.24026(11) 0.41131(16) 0.31088(9) 0.0529(7) Uani 1 d . .
F6 F 0.28221(11) 0.37296(16) 0.25487(9) 0.0510(7) Uani 1 d . .
F7 F 0.28565(10) 0.46837(15) 0.19035(9) 0.0463(6) Uani 1 d . .
F8 F 0.36034(9) 0.57020(16) 0.22361(8) 0.0467(6) Uani 1 d . .
O1 O 0.39787(11) 0.7794(2) 0.21564(11) 0.0462(7) Uani 1 d . .
O2 O 0.36667(13) 0.8519(2) 0.25424(12) 0.0496(8) Uani 1 d . .
O3 O 0.43816(11) 0.6583(2) 0.28296(11) 0.0494(8) Uani 1 d . .
O4 O 0.43067(11) 0.7534(2) 0.32739(11) 0.0490(8) Uani 1 d . .
O5 O 0.38294(13) 0.8667(2) 0.34782(12) 0.0515(8) Uani 1 d . .
O6 O 0.38309(17) 0.8243(2) 0.41624(13) 0.0704(12) Uani 1 d . .
O7 O 0.29538(12) 0.81148(19) 0.27839(11) 0.0439(7) Uani 1 d . .
O8 O 0.28785(15) 0.8067(2) 0.34698(13) 0.0569(9) Uani 1 d . .
O9 O 0.31603(17) 0.7752(2) 0.44113(13) 0.0642(11) Uani 1 d . .
O10 O 0.2611(2) 0.6959(3) 0.4387(2) 0.0917(16) Uani 1 d . .
O11 O 0.38572(14) 0.6757(3) 0.44311(12) 0.0654(10) Uani 1 d . .
O12 O 0.3416(2) 0.5997(3) 0.46464(14) 0.0784(13) Uani 1 d . .
O13 O 0.2566(2) 0.5486(3) 0.45771(19) 0.1011(19) Uani 1 d . .
O14 O 0.2473(2) 0.4244(2) 0.43942(15) 0.0850(15) Uani 1 d . .
O15 O 0.20840(18) 0.6053(3) 0.3633(2) 0.0867(14) Uani 1 d . .
O16 O 0.18657(17) 0.4833(3) 0.34926(16) 0.0705(11) Uani 1 d . .
O17 O 0.1999(2) 0.3331(2) 0.36164(17) 0.0837(15) Uani 1 d . .
O18 O 0.21351(19) 0.2584(2) 0.31048(14) 0.0732(12) Uani 1 d . .
O19 O 0.2993(2) 0.3515(2) 0.40242(13) 0.0769(13) Uani 1 d . .
O20 O 0.30961(17) 0.2983(2) 0.34182(12) 0.0669(11) Uani 1 d . .
O21 O 0.25857(17) 0.2228(2) 0.25675(13) 0.0665(11) Uani 1 d . .
O22 O 0.24708(16) 0.2570(2) 0.18250(12) 0.0622(10) Uani 1 d . .
O23 O 0.18748(15) 0.3348(2) 0.22661(12) 0.0598(9) Uani 1 d . .
O24 O 0.19927(14) 0.3950(2) 0.16915(12) 0.0543(8) Uani 1 d . .
O25 O 0.24895(16) 0.3585(2) 0.11719(12) 0.0610(10) Uani 1 d . .
O26 O 0.30207(15) 0.4347(3) 0.10808(13) 0.0629(10) Uani 1 d . .
O27 O 0.32989(18) 0.3264(2) 0.20522(14) 0.0654(11) Uani 1 d . .
O28 O 0.37900(14) 0.4219(3) 0.20629(15) 0.0685(11) Uani 1 d . .
O29 O 0.37822(14) 0.5388(3) 0.14194(13) 0.0654(11) Uani 1 d . .
O30 O 0.41654(12) 0.6418(2) 0.18510(12) 0.0569(9) Uani 1 d . .
O31 O 0.28282(12) 0.5818(2) 0.12829(11) 0.0494(8) Uani 1 d . .
O32 O 0.32033(11) 0.6930(2) 0.15932(10) 0.0459(7) Uani 1 d . .
O1A O -0.00189(16) 0.8728(4) 0.0116(2) 0.1033(18) Uani 1 d . .
O2A O -0.06760(18) 0.9416(4) -0.0110(2) 0.109(2) Uani 1 d . .
O3A O 0.01747(18) 0.9454(4) -0.0573(2) 0.111(2) Uani 1 d . .
O4A O -0.04879(16) 1.0144(3) -0.07947(19) 0.0948(16) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.247(6) . ?
C1 O2 1.280(5) . ?
C1 C2 1.526(7) . ?
C2 C3 1.463(8) . ?
C2 C4 1.477(10) . ?
C2 C5 1.537(10) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 O3 1.247(6) . ?
C6 O4 1.275(6) . ?
C6 C7 1.525(7) . ?
C7 C9 1.521(10) . ?
C7 C8 1.528(9) . ?
C7 C10 1.554(8) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 O5 1.243(6) . ?
C11 O6 1.275(7) . ?
C11 C12 1.520(8) . ?
C12 C14 1.484(14) . ?
C12 C15 1.518(9) . ?
C12 C13 1.534(12) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O7 1.244(5) . ?
C16 O8 1.270(6) . ?
C16 C17 1.549(7) . ?
C17 C18 1.513(8) . ?
C17 C20 1.535(9) . ?
C17 C19 1.532(9) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O9 1.220(7) . ?
C21 O10 1.239(8) . ?
C21 C22 1.567(9) . ?
C22 C23 1.465(12) . ?
C22 C24 1.457(15) . ?
C22 C25 1.588(15) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O11 1.226(7) . ?
C26 O12 1.309(8) . ?
C26 C27 1.536(9) . ?
C27 C28 1.375(15) . ?
C27 C29 1.417(13) . ?
C27 C30 1.551(18) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O14 1.248(8) . ?
C31 O13 1.281(8) . ?
C31 C32 1.529(8) . ?
C32 C33 1.465(12) . ?
C32 C35 1.495(12) . ?
C32 C34 1.589(16) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O16 1.242(8) . ?
C36 O15 1.241(8) . ?
C36 C37 1.521(13) . ?
C37 C40 1.498(16) . ?
C37 C38 1.503(19) . ?
C37 C39 1.55(2) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O17 1.255(7) . ?
C41 O18 1.261(7) . ?
C41 C42 1.517(9) . ?
C42 C45 1.399(12) . ?
C42 C43 1.445(10) . ?
C42 C44 1.625(17) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O20 1.258(6) . ?
C46 O19 1.271(8) . ?
C46 C47 1.541(9) . ?
C47 C48 1.462(12) . ?
C47 C50 1.528(11) . ?
C47 C49 1.514(13) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 O22 1.254(6) . ?
C51 O21 1.264(6) . ?
C51 C52 1.519(7) . ?
C52 C54 1.505(9) . ?
C52 C53 1.537(7) . ?
C52 C55 1.538(7) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O24 1.244(7) . ?
C56 O23 1.258(6) . ?
C56 C57 1.546(9) . ?
C57 C59 1.522(10) . ?
C57 C58 1.529(12) . ?
C57 C60 1.520(11) . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O26 1.209(8) . ?
C61 O25 1.287(7) . ?
C61 C62 1.511(8) . ?
C62 C65 1.481(11) . ?
C62 C64 1.486(15) . ?
C62 C63 1.63(2) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O27 1.263(9) . ?
C66 O28 1.276(9) . ?
C66 C67 1.523(9) . ?
C67 C69 1.482(14) . ?
C67 C70 1.470(17) . ?
C67 C68 1.532(12) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O29 1.242(7) . ?
C71 O30 1.267(6) . ?
C71 C72 1.528(7) . ?
C72 C73 1.436(11) . ?
C72 C74 1.473(10) . ?
C72 C75 1.654(14) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 O31 1.256(6) . ?
C76 O32 1.268(6) . ?
C76 C77 1.487(7) . ?
C77 C78 1.313(8) . ?
C77 H77 0.95 . ?
C78 C79 1.467(7) . ?
C78 H78 0.95 . ?
C79 C84 1.363(8) . ?
C79 C80 1.387(9) . ?
C80 C81 1.376(8) . ?
C80 H80 0.95 . ?
C81 N82 1.315(9) . ?
C81 H81 0.95 . ?
N82 C83 1.305(10) . ?
N82 Cu1 2.145(5) . ?
C83 C84 1.372(10) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C91 C92 1.522(9) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.461(9) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 N94 1.473(7) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
N94 C95 1.470(7) . ?
N94 H94A 0.99 . ?
N94 H94B 0.99 . ?
C95 C96 1.524(10) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 C97 1.485(10) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C301 C302 1.40(2) . ?
C301 H30D 0.98 . ?
C301 H30E 0.98 . ?
C301 H30F 0.98 . ?
C302 C303 1.39 . ?
C302 C307 1.39 . ?
C303 C304 1.39 . ?
C303 H303 0.95 . ?
C304 C305 1.39 . ?
C304 H304 0.95 . ?
C305 C306 1.39 . ?
C305 H305 0.95 . ?
C306 C307 1.39 . ?
C306 H306 0.95 . ?
C307 H307 0.95 . ?
C1A O1A 1.237(9) . ?
C1A O2A 1.259(10) . ?
C1A C2A 1.517(13) . ?
C2A C4A 1.519(13) . ?
C2A C3A 1.534(14) . ?
C2A C5A 1.571(10) . ?
C3A H3A1 0.98 . ?
C3A H3A2 0.98 . ?
C3A H3A3 0.98 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6A O4A 1.228(9) . ?
C6A O3A 1.261(8) . ?
C6A C7A 1.506(12) . ?
C7A C10A 1.530(10) . ?
C7A C8A 1.520(14) . ?
C7A C9A 1.591(14) . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10A H10D 0.98 . ?
C10A H10E 0.98 . ?
C10A H10F 0.98 . ?
Cr1 F8 1.919(3) . ?
Cr1 O30 1.942(3) . ?
Cr1 O1 1.981(4) . ?
Cr1 O3 1.984(3) . ?
Cr1 O32 1.986(3) . ?
Cr1 F1 1.991(2) . ?
Cr2 F1 1.902(3) . ?
Cr2 O2 1.935(3) . ?
Cr2 F2 1.942(2) . ?
Cr2 O4 1.943(3) . ?
Cr2 O5 1.960(3) . ?
Cr2 O7 1.984(3) . ?
Cr3 F2 1.913(2) . ?
Cr3 F3 1.922(3) . ?
Cr3 O6 1.945(4) . ?
Cr3 O8 1.949(4) . ?
Cr3 O11 1.951(4) . ?
Cr3 O9 1.950(3) . ?
Cr4 F3 1.890(3) . ?
Cr4 O13 1.932(4) . ?
Cr4 O12 1.934(5) . ?
Cr4 F4 1.941(3) . ?
Cr4 O10 1.970(5) . ?
Cr4 O15 1.978(6) . ?
Cr5 F5 1.924(3) . ?
Cr5 F4 1.926(3) . ?
Cr5 O17 1.953(4) . ?
Cr5 O19 1.948(5) . ?
Cr5 O14 1.951(4) . ?
Cr5 O16 1.956(5) . ?
Cr6 F6 1.902(3) . ?
Cr6 F5 1.926(3) . ?
Cr6 O21 1.940(4) . ?
Cr6 O23 1.946(4) . ?
Cr6 O18 1.965(4) . ?
Cr6 O20 1.965(4) . ?
Cr7 F7 1.906(3) . ?
Cr7 O27 1.909(4) . ?
Cr7 O25 1.938(3) . ?
Cr7 F6 1.955(3) . ?
Cr7 O22 1.970(4) . ?
Cr7 O24 2.001(4) . ?
Cr8 F8 1.984(3) . ?
Cr8 O29 1.985(4) . ?
Cr8 O26 1.989(4) . ?
Cr8 O31 2.008(3) . ?
Cr8 O28 2.014(4) . ?
Cr8 F7 2.023(3) . ?
Cu1 O1A 1.971(6) . ?
Cu1 O3A 1.976(6) . ?
Cu1 O2A 1.970(6) 3_575 ?
Cu1 O4A 1.975(6) 3_575 ?
Cu1 Cu1 2.5862(15) 3_575 ?
O2A Cu1 1.971(6) 3_575 ?
O4A Cu1 1.975(6) 3_575 ?

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
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 118.9(4) . . ?
O2 C1 C2 115.7(4) . . ?
C3 C2 C4 113.0(8) . . ?
C3 C2 C1 111.8(5) . . ?
C4 C2 C1 109.7(5) . . ?
C3 C2 C5 109.9(7) . . ?
C4 C2 C5 107.7(8) . . ?
C1 C2 C5 104.3(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 125.3(4) . . ?
O3 C6 C7 119.7(5) . . ?
O4 C6 C7 115.0(4) . . ?
C9 C7 C6 110.1(5) . . ?
C9 C7 C8 110.4(5) . . ?
C6 C7 C8 110.0(5) . . ?
C9 C7 C10 110.1(6) . . ?
C6 C7 C10 106.5(4) . . ?
C8 C7 C10 109.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.2(5) . . ?
O5 C11 C12 119.0(5) . . ?
O6 C11 C12 115.6(5) . . ?
C14 C12 C15 110.8(8) . . ?
C14 C12 C11 107.7(7) . . ?
C15 C12 C11 109.4(5) . . ?
C14 C12 C13 109.2(9) . . ?
C15 C12 C13 109.7(7) . . ?
C11 C12 C13 110.0(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 125.3(5) . . ?
O7 C16 C17 118.7(4) . . ?
O8 C16 C17 116.0(4) . . ?
C18 C17 C20 112.2(6) . . ?
C18 C17 C19 110.7(5) . . ?
C20 C17 C19 110.3(6) . . ?
C18 C17 C16 110.0(4) . . ?
C20 C17 C16 107.5(5) . . ?
C19 C17 C16 105.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 O10 125.4(5) . . ?
O9 C21 C22 117.3(6) . . ?
O10 C21 C22 116.5(6) . . ?
C23 C22 C24 110.3(7) . . ?
C23 C22 C21 111.5(7) . . ?
C24 C22 C21 104.3(9) . . ?
C23 C22 C25 109.4(11) . . ?
C24 C22 C25 113.8(10) . . ?
C21 C22 C25 107.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 122.8(6) . . ?
O11 C26 C27 119.3(7) . . ?
O12 C26 C27 117.5(6) . . ?
C28 C27 C29 116.2(14) . . ?
C28 C27 C26 111.1(7) . . ?
C29 C27 C26 108.7(8) . . ?
C28 C27 C30 109.3(15) . . ?
C29 C27 C30 105.7(14) . . ?
C26 C27 C30 105.2(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 124.6(5) . . ?
O14 C31 C32 117.0(6) . . ?
O13 C31 C32 118.2(6) . . ?
C33 C32 C35 116.5(10) . . ?
C33 C32 C31 110.8(7) . . ?
C35 C32 C31 108.6(6) . . ?
C33 C32 C34 108.6(7) . . ?
C35 C32 C34 105.8(11) . . ?
C31 C32 C34 106.0(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 127.8(7) . . ?
O16 C36 C37 117.7(8) . . ?
O15 C36 C37 114.3(7) . . ?
C40 C37 C38 115.6(16) . . ?
C40 C37 C36 114.1(9) . . ?
C38 C37 C36 111.8(8) . . ?
C40 C37 C39 109.6(8) . . ?
C38 C37 C39 101.2(17) . . ?
C36 C37 C39 103.0(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 O18 125.5(6) . . ?
O17 C41 C42 118.1(6) . . ?
O18 C41 C42 116.5(5) . . ?
C45 C42 C43 123.0(10) . . ?
C45 C42 C41 110.6(6) . . ?
C43 C42 C41 112.7(6) . . ?
C45 C42 C44 102.0(11) . . ?
C43 C42 C44 100.1(9) . . ?
C41 C42 C44 105.7(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 O19 124.6(6) . . ?
O20 C46 C47 117.2(6) . . ?
O19 C46 C47 118.0(5) . . ?
C48 C47 C50 109.5(9) . . ?
C48 C47 C49 111.5(7) . . ?
C50 C47 C49 109.7(8) . . ?
C48 C47 C46 111.7(6) . . ?
C50 C47 C46 109.7(6) . . ?
C49 C47 C46 104.6(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 124.9(5) . . ?
O22 C51 C52 119.3(4) . . ?
O21 C51 C52 115.6(5) . . ?
C54 C52 C51 107.8(5) . . ?
C54 C52 C53 110.5(5) . . ?
C51 C52 C53 108.5(5) . . ?
C54 C52 C55 110.4(5) . . ?
C51 C52 C55 109.8(4) . . ?
C53 C52 C55 109.9(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 126.4(6) . . ?
O24 C56 C57 119.9(5) . . ?
O23 C56 C57 113.7(5) . . ?
C59 C57 C58 111.5(8) . . ?
C59 C57 C60 110.6(7) . . ?
C58 C57 C60 108.2(8) . . ?
C59 C57 C56 110.7(6) . . ?
C58 C57 C56 107.3(6) . . ?
C60 C57 C56 108.4(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 128.4(5) . . ?
O26 C61 C62 117.0(6) . . ?
O25 C61 C62 114.5(6) . . ?
C65 C62 C64 116.0(11) . . ?
C65 C62 C61 110.9(7) . . ?
C64 C62 C61 113.1(7) . . ?
C65 C62 C63 102.6(11) . . ?
C64 C62 C63 111.0(11) . . ?
C61 C62 C63 101.8(10) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 126.1(5) . . ?
O27 C66 C67 114.9(8) . . ?
O28 C66 C67 118.9(8) . . ?
C69 C67 C70 110.9(13) . . ?
C69 C67 C66 106.6(7) . . ?
C70 C67 C66 110.7(9) . . ?
C69 C67 C68 112.1(12) . . ?
C70 C67 C68 107.8(8) . . ?
C66 C67 C68 108.7(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 126.7(4) . . ?
O29 C71 C72 118.0(5) . . ?
O30 C71 C72 115.3(6) . . ?
C73 C72 C74 124.4(8) . . ?
C73 C72 C71 109.7(6) . . ?
C74 C72 C71 111.6(6) . . ?
C73 C72 C75 97.5(9) . . ?
C74 C72 C75 103.6(8) . . ?
C71 C72 C75 107.6(6) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 126.6(4) . . ?
O31 C76 C77 117.2(4) . . ?
O32 C76 C77 116.2(5) . . ?
C78 C77 C76 122.8(5) . . ?
C78 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
C77 C78 C79 125.8(5) . . ?
C77 C78 H78 117.1 . . ?
C79 C78 H78 117.1 . . ?
C84 C79 C80 115.5(5) . . ?
C84 C79 C78 124.5(6) . . ?
C80 C79 C78 119.9(5) . . ?
C81 C80 C79 119.9(6) . . ?
C81 C80 H80 120 . . ?
C79 C80 H80 120 . . ?
N82 C81 C80 123.2(7) . . ?
N82 C81 H81 118.4 . . ?
C80 C81 H81 118.4 . . ?
C83 N82 C81 116.8(5) . . ?
C83 N82 Cu1 122.7(5) . . ?
C81 N82 Cu1 120.3(5) . . ?
N82 C83 C84 123.9(7) . . ?
N82 C83 H83 118 . . ?
C84 C83 H83 118 . . ?
C79 C84 C83 120.3(7) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C91 112.5(6) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 N94 113.3(5) . . ?
C92 C93 H93A 108.9 . . ?
N94 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
N94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C93 N94 C95 117.7(5) . . ?
C93 N94 H94A 107.9 . . ?
C95 N94 H94A 107.9 . . ?
C93 N94 H94B 107.9 . . ?
C95 N94 H94B 107.9 . . ?
H94A N94 H94B 107.2 . . ?
N94 C95 C96 111.1(5) . . ?
N94 C95 H95A 109.4 . . ?
C96 C95 H95A 109.4 . . ?
N94 C95 H95B 109.4 . . ?
C96 C95 H95B 109.4 . . ?
H95A C95 H95B 108 . . ?
C97 C96 C95 112.6(7) . . ?
C97 C96 H96A 109.1 . . ?
C95 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C95 C96 H96B 109.1 . . ?
H96A C96 H96B 107.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C302 C301 H30D 109.5 . . ?
C302 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
C302 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
C303 C302 C307 120 . . ?
C303 C302 C301 116(2) . . ?
C307 C302 C301 124(2) . . ?
C304 C303 C302 120 . . ?
C304 C303 H303 120 . . ?
C302 C303 H303 120 . . ?
C303 C304 C305 120 . . ?
C303 C304 H304 120 . . ?
C305 C304 H304 120 . . ?
C304 C305 C306 120 . . ?
C304 C305 H305 120 . . ?
C306 C305 H305 120 . . ?
C307 C306 C305 120 . . ?
C307 C306 H306 120 . . ?
C305 C306 H306 120 . . ?
C306 C307 C302 120 . . ?
C306 C307 H307 120 . . ?
C302 C307 H307 120 . . ?
O1A C1A O2A 124.2(9) . . ?
O1A C1A C2A 119.1(8) . . ?
O2A C1A C2A 116.7(7) . . ?
C1A C2A C4A 108.6(9) . . ?
C1A C2A C3A 110.9(8) . . ?
C4A C2A C3A 110.2(9) . . ?
C1A C2A C5A 106.1(7) . . ?
C4A C2A C5A 109.1(8) . . ?
C3A C2A C5A 111.8(9) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O4A C6A O3A 126.4(8) . . ?
O4A C6A C7A 118.0(6) . . ?
O3A C6A C7A 115.5(7) . . ?
C6A C7A C10A 112.1(7) . . ?
C6A C7A C8A 112.3(8) . . ?
C10A C7A C8A 113.4(9) . . ?
C6A C7A C9A 105.2(8) . . ?
C10A C7A C9A 106.5(8) . . ?
C8A C7A C9A 106.7(8) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
F8 Cr1 O30 94.01(15) . . ?
F8 Cr1 O1 176.67(12) . . ?
O30 Cr1 O1 89.03(15) . . ?
F8 Cr1 O3 89.99(13) . . ?
O30 Cr1 O3 90.63(14) . . ?
O1 Cr1 O3 91.36(14) . . ?
F8 Cr1 O32 91.98(13) . . ?
O30 Cr1 O32 94.47(13) . . ?
O1 Cr1 O32 86.40(14) . . ?
O3 Cr1 O32 174.38(13) . . ?
F8 Cr1 F1 84.84(11) . . ?
O30 Cr1 F1 178.68(15) . . ?
O1 Cr1 F1 92.14(12) . . ?
O3 Cr1 F1 88.72(12) . . ?
O32 Cr1 F1 86.22(11) . . ?
F1 Cr2 O2 91.77(13) . . ?
F1 Cr2 F2 86.93(11) . . ?
O2 Cr2 F2 177.87(14) . . ?
F1 Cr2 O4 92.23(13) . . ?
O2 Cr2 O4 93.52(15) . . ?
F2 Cr2 O4 88.23(13) . . ?
F1 Cr2 O5 179.15(15) . . ?
O2 Cr2 O5 87.96(15) . . ?
F2 Cr2 O5 93.31(12) . . ?
O4 Cr2 O5 88.60(15) . . ?
F1 Cr2 O7 89.80(12) . . ?
O2 Cr2 O7 88.91(14) . . ?
F2 Cr2 O7 89.39(12) . . ?
O4 Cr2 O7 176.78(13) . . ?
O5 Cr2 O7 89.38(15) . . ?
F2 Cr3 F3 87.96(11) . . ?
F2 Cr3 O6 91.45(14) . . ?
F3 Cr3 O6 178.99(17) . . ?
F2 Cr3 O8 91.35(12) . . ?
F3 Cr3 O8 89.55(15) . . ?
O6 Cr3 O8 91.28(19) . . ?
F2 Cr3 O11 91.23(14) . . ?
F3 Cr3 O11 90.36(16) . . ?
O6 Cr3 O11 88.84(19) . . ?
O8 Cr3 O11 177.42(15) . . ?
F2 Cr3 O9 177.61(14) . . ?
F3 Cr3 O9 93.61(14) . . ?
O6 Cr3 O9 87.01(17) . . ?
O8 Cr3 O9 86.87(16) . . ?
O11 Cr3 O9 90.56(17) . . ?
F3 Cr4 O13 176.8(2) . . ?
F3 Cr4 O12 91.58(16) . . ?
O13 Cr4 O12 89.5(2) . . ?
F3 Cr4 F4 90.86(11) . . ?
O13 Cr4 F4 92.12(17) . . ?
O12 Cr4 F4 90.84(17) . . ?
F3 Cr4 O10 90.57(15) . . ?
O13 Cr4 O10 86.38(19) . . ?
O12 Cr4 O10 92.9(2) . . ?
F4 Cr4 O10 176.0(2) . . ?
F3 Cr4 O15 88.04(17) . . ?
O13 Cr4 O15 90.8(3) . . ?
O12 Cr4 O15 178.3(2) . . ?
F4 Cr4 O15 90.80(17) . . ?
O10 Cr4 O15 85.5(2) . . ?
F5 Cr5 F4 89.52(12) . . ?
F5 Cr5 O17 91.52(15) . . ?
F4 Cr5 O17 177.97(18) . . ?
F5 Cr5 O19 91.91(15) . . ?
F4 Cr5 O19 90.32(18) . . ?
O17 Cr5 O19 91.4(2) . . ?
F5 Cr5 O14 178.86(16) . . ?
F4 Cr5 O14 91.49(15) . . ?
O17 Cr5 O14 87.49(18) . . ?
O19 Cr5 O14 87.5(2) . . ?
F5 Cr5 O16 90.69(15) . . ?
F4 Cr5 O16 92.02(16) . . ?
O17 Cr5 O16 86.2(2) . . ?
O19 Cr5 O16 176.52(18) . . ?
O14 Cr5 O16 89.8(2) . . ?
F6 Cr6 F5 89.11(12) . . ?
F6 Cr6 O21 91.25(15) . . ?
F5 Cr6 O21 178.91(17) . . ?
F6 Cr6 O23 91.77(14) . . ?
F5 Cr6 O23 89.14(15) . . ?
O21 Cr6 O23 91.88(17) . . ?
F6 Cr6 O18 177.88(15) . . ?
F5 Cr6 O18 92.56(15) . . ?
O21 Cr6 O18 87.10(18) . . ?
O23 Cr6 O18 86.95(19) . . ?
F6 Cr6 O20 90.58(16) . . ?
F5 Cr6 O20 90.80(15) . . ?
O21 Cr6 O20 88.17(17) . . ?
O23 Cr6 O20 177.65(18) . . ?
O18 Cr6 O20 90.71(19) . . ?
F7 Cr7 O27 93.85(17) . . ?
F7 Cr7 O25 92.99(14) . . ?
O27 Cr7 O25 93.50(17) . . ?
F7 Cr7 F6 86.25(11) . . ?
O27 Cr7 F6 88.77(15) . . ?
O25 Cr7 F6 177.65(16) . . ?
F7 Cr7 O22 179.22(12) . . ?
O27 Cr7 O22 86.24(19) . . ?
O25 Cr7 O22 87.78(15) . . ?
F6 Cr7 O22 92.97(13) . . ?
F7 Cr7 O24 91.06(13) . . ?
O27 Cr7 O24 174.27(17) . . ?
O25 Cr7 O24 89.20(16) . . ?
F6 Cr7 O24 88.59(13) . . ?
O22 Cr7 O24 88.81(17) . . ?
F8 Cr8 O29 92.63(14) . . ?
F8 Cr8 O26 177.65(14) . . ?
O29 Cr8 O26 89.64(16) . . ?
F8 Cr8 O31 90.85(12) . . ?
O29 Cr8 O31 93.85(16) . . ?
O26 Cr8 O31 88.39(16) . . ?
F8 Cr8 O28 87.88(14) . . ?
O29 Cr8 O28 90.83(19) . . ?
O26 Cr8 O28 92.70(17) . . ?
O31 Cr8 O28 175.20(16) . . ?
F8 Cr8 F7 86.43(11) . . ?
O29 Cr8 F7 178.83(15) . . ?
O26 Cr8 F7 91.29(14) . . ?
O31 Cr8 F7 85.47(12) . . ?
O28 Cr8 F7 89.84(16) . . ?
O1A Cu1 O3A 89.1(3) . . ?
O1A Cu1 O2A 168.9(2) . 3_575 ?
O3A Cu1 O2A 90.3(3) . 3_575 ?
O1A Cu1 O4A 90.1(3) . 3_575 ?
O3A Cu1 O4A 169.44(19) . 3_575 ?
O2A Cu1 O4A 88.4(3) 3_575 3_575 ?
O1A Cu1 N82 96.2(2) . . ?
O3A Cu1 N82 99.0(2) . . ?
O2A Cu1 N82 94.9(2) 3_575 . ?
O4A Cu1 N82 91.6(2) 3_575 . ?
O1A Cu1 Cu1 85.33(15) . 3_575 ?
O3A Cu1 Cu1 85.88(14) . 3_575 ?
O2A Cu1 Cu1 83.58(15) 3_575 3_575 ?
O4A Cu1 Cu1 83.56(13) 3_575 3_575 ?
N82 Cu1 Cu1 174.94(19) . 3_575 ?
Cr2 F1 Cr1 121.82(13) . . ?
Cr3 F2 Cr2 123.14(13) . . ?
Cr4 F3 Cr3 122.85(14) . . ?
Cr5 F4 Cr4 123.47(17) . . ?
Cr5 F5 Cr6 123.80(15) . . ?
Cr6 F6 Cr7 122.82(16) . . ?
Cr7 F7 Cr8 121.07(13) . . ?
Cr1 F8 Cr8 121.34(13) . . ?
C1 O1 Cr1 133.5(3) . . ?
C1 O2 Cr2 129.4(3) . . ?
C6 O3 Cr1 129.7(3) . . ?
C6 O4 Cr2 134.6(3) . . ?
C11 O5 Cr2 135.0(4) . . ?
C11 O6 Cr3 129.3(4) . . ?
C16 O7 Cr2 129.5(3) . . ?
C16 O8 Cr3 135.8(3) . . ?
C21 O9 Cr3 134.6(4) . . ?
C21 O10 Cr4 129.8(5) . . ?
C26 O11 Cr3 131.5(4) . . ?
C26 O12 Cr4 136.4(3) . . ?
C31 O13 Cr4 135.1(4) . . ?
C31 O14 Cr5 132.3(4) . . ?
C36 O15 Cr4 126.4(6) . . ?
C36 O16 Cr5 135.1(5) . . ?
C41 O17 Cr5 132.2(4) . . ?
C41 O18 Cr6 134.7(4) . . ?
C46 O19 Cr5 136.5(4) . . ?
C46 O20 Cr6 131.2(5) . . ?
C51 O21 Cr6 129.7(4) . . ?
C51 O22 Cr7 132.6(4) . . ?
C56 O23 Cr6 135.4(4) . . ?
C56 O24 Cr7 127.6(4) . . ?
C61 O25 Cr7 128.6(4) . . ?
C61 O26 Cr8 135.5(4) . . ?
C66 O27 Cr7 136.5(4) . . ?
C66 O28 Cr8 129.3(4) . . ?
C71 O29 Cr8 134.6(3) . . ?
C71 O30 Cr1 131.3(4) . . ?
C76 O31 Cr8 130.4(3) . . ?
C76 O32 Cr1 133.9(3) . . ?
C1A O1A Cu1 122.6(6) . . ?
C1A O2A Cu1 124.2(5) . 3_575 ?
C6A O3A Cu1 120.3(6) . . ?
C6A O4A Cu1 123.8(5) . 3_575 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C95 H95A F3 0.99 2.47 3.372(7) 150.5 .
N94 H94B F1 0.99 1.9 2.867(6) 166.2 .
N94 H94A F8 0.99 2.25 2.761(5) 111 .
N94 H94A F7 0.99 1.89 2.849(5) 163.1 .
C93 H93B F6 0.99 2.61 3.269(6) 124.1 .
C93 H93B F5 0.99 2.56 3.463(7) 151.3 .
C93 H93A F3 0.99 2.6 3.433(6) 141.7 .

# END of CIF
_exptl_crystal_colour            green
_exptl_crystal_description       block
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_rob
_database_code_depnum_ccdc_archive 'CCDC 1424336'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_date             2013-08-08T14:26:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC4H3N2)]2[Cu2(O2C5H9)4]'
_chemical_name_common            'Compound X'
_chemical_formula_moiety         'C194 H346 Cr14 Cu2 F16 N4 Ni2 O72'
_chemical_formula_sum            'C192 H344 Cr14 Cu2 F16 N6 Ni2 O72 '
_chemical_formula_weight         5165.23
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   60.7106(12)
_cell_length_b                   16.7468(4)
_cell_length_c                   30.4987(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.9900(9)
_cell_angle_gamma                90
_cell_volume                     30088.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15645
_cell_measurement_theta_min      1.018
_cell_measurement_theta_max      21.967
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10832.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_T_max  0.8875

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.153074E-1
_diffrn_orient_matrix_ub_12      -0.254369E-1
_diffrn_orient_matrix_ub_13      -0.97688E-2
_diffrn_orient_matrix_ub_21      0.15056E-2
_diffrn_orient_matrix_ub_22      -0.207967E-1
_diffrn_orient_matrix_ub_23      0.313221E-1
_diffrn_orient_matrix_ub_31      -0.71812E-2
_diffrn_orient_matrix_ub_32      0.498607E-1
_diffrn_orient_matrix_ub_33      0.80807E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_number            21941
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_full        18.85
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             11718
_reflns_number_gt                5227
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2sigma(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger. Several of the isotropic displacement
parameters have maxi:min ratios of around 4.1:1 is reflected in the large
degree of disorder in the system, splitting these sites was considered, but
since no new chemical information would result from this it was decided to
leave them as they were. The structure contains large solvent accessible
voids. However, the location of descrete solvent molecules could not be
determined.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11718
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     1278
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.1339
_refine_ls_wR_factor_ref         0.4096
_refine_ls_wR_factor_gt          0.3447
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_restrained_S_all      1.253
_refine_ls_shift/su_max          0.11
_refine_ls_shift/su_mean         0.014
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.6
_refine_diff_density_rms         0.155

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8423(5) 0.4249(16) 0.7368(7) 0.065(7) Uani 1 1 d U . .
C2 C 0.8401(4) 0.3409(13) 0.7175(7) 0.090(7) Uani 1 1 d DU . .
C3 C 0.8308(6) 0.2857(15) 0.7475(9) 0.197(14) Uani 1 1 d DU . .
H3A H 0.8415 0.2815 0.7763 0.295 Uiso 1 1 calc R . .
H3B H 0.8283 0.2339 0.7337 0.295 Uiso 1 1 calc R . .
H3C H 0.8167 0.3065 0.7516 0.295 Uiso 1 1 calc R . .
C4 C 0.8230(4) 0.3462(15) 0.6725(7) 0.162(12) Uani 1 1 d DU . .
H4A H 0.829 0.3789 0.6523 0.243 Uiso 1 1 calc R . .
H4B H 0.8092 0.3695 0.6766 0.243 Uiso 1 1 calc R . .
H4C H 0.8199 0.2937 0.6599 0.243 Uiso 1 1 calc R . .
C5 C 0.8621(4) 0.3123(14) 0.7074(9) 0.147(11) Uani 1 1 d DU . .
H5A H 0.8675 0.3518 0.6898 0.221 Uiso 1 1 calc R . .
H5B H 0.8594 0.263 0.6909 0.221 Uiso 1 1 calc R . .
H5C H 0.8732 0.3039 0.7353 0.221 Uiso 1 1 calc R . .
C6 C 0.8104(5) 0.6099(15) 0.7049(11) 0.085(8) Uani 1 1 d U . .
C7 C 0.7912(4) 0.6258(12) 0.6656(8) 0.099(7) Uani 1 1 d DU . .
C8 C 0.7757(4) 0.6853(16) 0.6795(8) 0.181(14) Uani 1 1 d DU . .
H8A H 0.7634 0.6972 0.6542 0.272 Uiso 1 1 calc R . .
H8B H 0.784 0.7333 0.6897 0.272 Uiso 1 1 calc R . .
H8C H 0.7699 0.6633 0.7035 0.272 Uiso 1 1 calc R . .
C9 C 0.7792(4) 0.5465(13) 0.6507(9) 0.163(12) Uani 1 1 d DU . .
H9A H 0.7661 0.5559 0.6264 0.244 Uiso 1 1 calc R . .
H9B H 0.7746 0.5226 0.6757 0.244 Uiso 1 1 calc R . .
H9C H 0.7894 0.5111 0.6405 0.244 Uiso 1 1 calc R . .
C10 C 0.7992(4) 0.6548(17) 0.6248(8) 0.170(12) Uani 1 1 d DU . .
H10A H 0.7863 0.669 0.601 0.254 Uiso 1 1 calc R . .
H10B H 0.8076 0.6131 0.6146 0.254 Uiso 1 1 calc R . .
H10C H 0.8088 0.7007 0.6331 0.254 Uiso 1 1 calc R . .
C11 C 0.7847(4) 0.4729(16) 0.8305(12) 0.082(8) Uani 1 1 d U . .
C12 C 0.7637(4) 0.4260(15) 0.8165(9) 0.123(9) Uani 1 1 d DU . .
C13 C 0.7703(5) 0.3396(15) 0.8152(13) 0.228(16) Uani 1 1 d DU . .
H13A H 0.7821 0.3344 0.7994 0.342 Uiso 1 1 calc R . .
H13B H 0.7573 0.3091 0.7998 0.342 Uiso 1 1 calc R . .
H13C H 0.7756 0.32 0.8455 0.342 Uiso 1 1 calc R . .
C14 C 0.7493(5) 0.447(2) 0.7696(9) 0.261(18) Uani 1 1 d DU . .
H14A H 0.7573 0.4337 0.7472 0.392 Uiso 1 1 calc R . .
H14B H 0.7462 0.5037 0.7683 0.392 Uiso 1 1 calc R . .
H14C H 0.7352 0.4185 0.764 0.392 Uiso 1 1 calc R . .
C15 C 0.7491(4) 0.4444(17) 0.8489(9) 0.176(13) Uani 1 1 d DU . .
H15A H 0.7358 0.4115 0.8418 0.263 Uiso 1 1 calc R . .
H15B H 0.7448 0.4996 0.8462 0.263 Uiso 1 1 calc R . .
H15C H 0.7575 0.4337 0.8792 0.263 Uiso 1 1 calc R . .
C16 C 0.8467(4) 0.4752(15) 0.8865(9) 0.060(6) Uani 1 1 d U . .
C17 C 0.8646(3) 0.4198(12) 0.9103(6) 0.075(6) Uani 1 1 d DU . .
C18 C 0.8551(4) 0.3367(12) 0.9000(8) 0.118(9) Uani 1 1 d DU . .
H18A H 0.8661 0.2982 0.9151 0.177 Uiso 1 1 calc R . .
H18B H 0.8518 0.3277 0.868 0.177 Uiso 1 1 calc R . .
H18C H 0.8415 0.3312 0.9103 0.177 Uiso 1 1 calc R . .
C19 C 0.8713(4) 0.4312(14) 0.9612(6) 0.107(8) Uani 1 1 d DU . .
H19A H 0.8827 0.3929 0.9744 0.161 Uiso 1 1 calc R . .
H19B H 0.8582 0.4239 0.9733 0.161 Uiso 1 1 calc R . .
H19C H 0.8772 0.4842 0.9681 0.161 Uiso 1 1 calc R . .
C20 C 0.8856(3) 0.4323(15) 0.8918(7) 0.114(9) Uani 1 1 d DU . .
H20A H 0.8974 0.3964 0.9067 0.171 Uiso 1 1 calc R . .
H20B H 0.8908 0.4864 0.8972 0.171 Uiso 1 1 calc R . .
H20C H 0.8818 0.4219 0.8599 0.171 Uiso 1 1 calc R . .
C21 C 0.8010(4) 0.6134(18) 0.9831(8) 0.063(6) Uani 1 1 d U . .
C22 C 0.7968(3) 0.5716(11) 1.0222(6) 0.063(6) Uani 1 1 d DU . .
C23 C 0.8196(3) 0.5494(12) 1.0522(7) 0.091(7) Uani 1 1 d DU . .
H23A H 0.8174 0.5235 1.0789 0.137 Uiso 1 1 calc R . .
H23B H 0.8285 0.5968 1.0605 0.137 Uiso 1 1 calc R . .
H23C H 0.8273 0.5138 1.0362 0.137 Uiso 1 1 calc R . .
C24 C 0.7836(4) 0.6282(12) 1.0448(7) 0.102(8) Uani 1 1 d DU . .
H24A H 0.7807 0.6032 1.0712 0.153 Uiso 1 1 calc R . .
H24B H 0.7694 0.6413 1.0242 0.153 Uiso 1 1 calc R . .
H24C H 0.7922 0.6761 1.0535 0.153 Uiso 1 1 calc R . .
C25 C 0.7827(3) 0.4963(11) 1.0065(7) 0.092(7) Uani 1 1 d DU . .
H25A H 0.7797 0.4694 1.0322 0.139 Uiso 1 1 calc R . .
H25B H 0.791 0.4613 0.9914 0.139 Uiso 1 1 calc R . .
H25C H 0.7686 0.511 0.986 0.139 Uiso 1 1 calc R . .
C26 C 0.7765(4) 0.7246(18) 0.8764(8) 0.065(7) Uani 1 1 d U . .
C27 C 0.7532(3) 0.7506(11) 0.8501(6) 0.077(6) Uani 1 1 d DU . .
C28 C 0.7505(3) 0.8407(10) 0.8474(7) 0.093(8) Uani 1 1 d DU . .
H28A H 0.7355 0.8539 0.8303 0.14 Uiso 1 1 calc R . .
H28B H 0.7615 0.8628 0.8327 0.14 Uiso 1 1 calc R . .
H28C H 0.7529 0.8623 0.8773 0.14 Uiso 1 1 calc R . .
C29 C 0.7371(3) 0.7149(13) 0.8760(7) 0.104(8) Uani 1 1 d DU . .
H29A H 0.7388 0.6579 0.877 0.155 Uiso 1 1 calc R . .
H29B H 0.7218 0.7286 0.8611 0.155 Uiso 1 1 calc R . .
H29C H 0.7407 0.7357 0.9062 0.155 Uiso 1 1 calc R . .
C30 C 0.7495(4) 0.7138(11) 0.8026(6) 0.089(7) Uani 1 1 d DU . .
H30A H 0.751 0.6568 0.8052 0.133 Uiso 1 1 calc R . .
H30B H 0.7606 0.7346 0.788 0.133 Uiso 1 1 calc R . .
H30C H 0.7346 0.7271 0.7851 0.133 Uiso 1 1 calc R . .
C31 C 0.8122(5) 0.918(2) 0.9947(8) 0.077(8) Uani 1 1 d U . .
C32 C 0.7955(3) 0.9712(12) 1.0143(6) 0.080(6) Uani 1 1 d DU . .
C33 C 0.7759(3) 1.0003(15) 0.9762(7) 0.115(9) Uani 1 1 d DU . .
H33A H 0.7818 1.0295 0.9545 0.173 Uiso 1 1 calc R . .
H33B H 0.7661 1.0344 0.9885 0.173 Uiso 1 1 calc R . .
H33C H 0.7673 0.9553 0.9617 0.173 Uiso 1 1 calc R . .
C34 C 0.7868(4) 0.9234(14) 1.0488(7) 0.136(10) Uani 1 1 d DU . .
H34A H 0.7765 0.9556 1.0606 0.203 Uiso 1 1 calc R . .
H34B H 0.7993 0.9078 1.073 0.203 Uiso 1 1 calc R . .
H34C H 0.7791 0.8767 1.0347 0.203 Uiso 1 1 calc R . .
C35 C 0.8081(4) 1.0456(14) 1.0377(8) 0.143(11) Uani 1 1 d DU . .
H35A H 0.8143 1.075 1.0164 0.214 Uiso 1 1 calc R . .
H35B H 0.8202 1.0292 1.0626 0.214 Uiso 1 1 calc R . .
H35C H 0.7977 1.0788 1.0485 0.214 Uiso 1 1 calc R . .
C36 C 0.8622(5) 0.7951(19) 1.0125(9) 0.076(8) Uani 1 1 d U . .
C37 C 0.8781(3) 0.7620(12) 1.0558(7) 0.086(7) Uani 1 1 d DU . .
C38 C 0.8800(3) 0.6724(11) 1.0528(7) 0.096(8) Uani 1 1 d DU . .
H38A H 0.8865 0.6591 1.0279 0.144 Uiso 1 1 calc R . .
H38B H 0.8653 0.6488 1.0482 0.144 Uiso 1 1 calc R . .
H38C H 0.8897 0.6524 1.0803 0.144 Uiso 1 1 calc R . .
C39 C 0.8679(4) 0.7834(16) 1.0950(7) 0.134(10) Uani 1 1 d DU . .
H39A H 0.8775 0.7635 1.1226 0.2 Uiso 1 1 calc R . .
H39B H 0.8531 0.7598 1.0905 0.2 Uiso 1 1 calc R . .
H39C H 0.8667 0.8404 1.0969 0.2 Uiso 1 1 calc R . .
C40 C 0.9020(3) 0.7985(14) 1.0645(8) 0.130(10) Uani 1 1 d DU . .
H40A H 0.9086 0.7859 1.0398 0.196 Uiso 1 1 calc R . .
H40B H 0.9113 0.7771 1.092 0.196 Uiso 1 1 calc R . .
H40C H 0.901 0.8555 1.0673 0.196 Uiso 1 1 calc R . .
C41 C 0.8829(4) 1.0658(15) 0.9731(11) 0.078(7) Uani 1 1 d U . .
C42 C 0.8955(4) 1.1165(13) 1.0135(8) 0.107(8) Uani 1 1 d DU . .
C43 C 0.8954(5) 1.1979(14) 0.9927(8) 0.188(15) Uani 1 1 d DU . .
H43A H 0.9027 1.2354 1.0154 0.282 Uiso 1 1 calc R . .
H43B H 0.8801 1.2143 0.98 0.282 Uiso 1 1 calc R . .
H43C H 0.9035 1.196 0.9693 0.282 Uiso 1 1 calc R . .
C44 C 0.9201(4) 1.0907(16) 1.0292(10) 0.181(13) Uani 1 1 d DU . .
H44A H 0.9209 1.0402 1.0445 0.271 Uiso 1 1 calc R . .
H44B H 0.9284 1.13 1.0496 0.271 Uiso 1 1 calc R . .
H44C H 0.9266 1.0856 1.0036 0.271 Uiso 1 1 calc R . .
C45 C 0.8853(5) 1.1120(18) 1.0545(9) 0.204(14) Uani 1 1 d DU . .
H45A H 0.8856 1.0577 1.0648 0.306 Uiso 1 1 calc R . .
H45B H 0.8698 1.1305 1.0462 0.306 Uiso 1 1 calc R . .
H45C H 0.8939 1.1449 1.0783 0.306 Uiso 1 1 calc R . .
C46 C 0.8328(5) 1.0352(18) 0.8765(10) 0.084(8) Uani 1 1 d U . .
C47 C 0.8125(4) 1.0875(13) 0.8524(7) 0.100(8) Uani 1 1 d DU . .
C48 C 0.8160(5) 1.1223(19) 0.8088(9) 0.207(15) Uani 1 1 d DU . .
H48A H 0.8298 1.1527 0.815 0.311 Uiso 1 1 calc R . .
H48B H 0.8035 1.1564 0.7956 0.311 Uiso 1 1 calc R . .
H48C H 0.817 1.0798 0.7882 0.311 Uiso 1 1 calc R . .
C49 C 0.7913(3) 1.0373(13) 0.8443(8) 0.106(8) Uani 1 1 d DU . .
H49A H 0.7901 1.0138 0.8723 0.159 Uiso 1 1 calc R . .
H49B H 0.7921 0.9959 0.823 0.159 Uiso 1 1 calc R . .
H49C H 0.7783 1.0702 0.8325 0.159 Uiso 1 1 calc R . .
C50 C 0.8101(5) 1.1574(15) 0.8843(9) 0.181(13) Uani 1 1 d DU . .
H50A H 0.8075 1.1363 0.9119 0.271 Uiso 1 1 calc R . .
H50B H 0.7975 1.1904 0.8699 0.271 Uiso 1 1 calc R . .
H50C H 0.8237 1.1887 0.8909 0.271 Uiso 1 1 calc R . .
C51 C 0.9068(4) 1.0865(19) 0.8266(10) 0.083(7) Uani 1 1 d U . .
C52 C 0.9166(4) 1.1700(13) 0.8194(8) 0.105(8) Uani 1 1 d DU . .
C53 C 0.9421(3) 1.1685(15) 0.8389(11) 0.186(14) Uani 1 1 d DU . .
H53A H 0.9484 1.2197 0.8347 0.279 Uiso 1 1 calc R . .
H53B H 0.9488 1.1284 0.8237 0.279 Uiso 1 1 calc R . .
H53C H 0.9453 1.1563 0.8705 0.279 Uiso 1 1 calc R . .
C54 C 0.9117(6) 1.1810(15) 0.7686(7) 0.185(13) Uani 1 1 d DU . .
H54A H 0.917 1.2325 0.7619 0.278 Uiso 1 1 calc R . .
H54B H 0.8956 1.1772 0.7559 0.278 Uiso 1 1 calc R . .
H54C H 0.9193 1.1402 0.7558 0.278 Uiso 1 1 calc R . .
C55 C 0.9063(4) 1.2392(13) 0.8406(8) 0.115(9) Uani 1 1 d DU . .
H55A H 0.9128 1.2887 0.8341 0.172 Uiso 1 1 calc R . .
H55B H 0.9094 1.2318 0.8727 0.172 Uiso 1 1 calc R . .
H55C H 0.8901 1.2404 0.8283 0.172 Uiso 1 1 calc R . .
C56 C 0.9252(4) 0.9160(18) 0.8960(11) 0.085(8) Uani 1 1 d U . .
C57 C 0.9461(4) 0.8939(14) 0.9364(8) 0.124(9) Uani 1 1 d DU . .
C58 C 0.9571(5) 0.8233(17) 0.9196(9) 0.210(16) Uani 1 1 d DU . .
H58A H 0.9697 0.8051 0.943 0.316 Uiso 1 1 calc R . .
H58B H 0.9624 0.8388 0.8937 0.316 Uiso 1 1 calc R . .
H58C H 0.9462 0.7811 0.9115 0.316 Uiso 1 1 calc R . .
C59 C 0.9618(4) 0.9654(15) 0.9450(9) 0.158(11) Uani 1 1 d DU . .
H59A H 0.9545 1.0088 0.9563 0.237 Uiso 1 1 calc R . .
H59B H 0.9654 0.9811 0.9173 0.237 Uiso 1 1 calc R . .
H59C H 0.9755 0.9516 0.9668 0.237 Uiso 1 1 calc R . .
C60 C 0.9385(4) 0.8753(18) 0.9796(8) 0.165(12) Uani 1 1 d DU . .
H60A H 0.9315 0.9218 0.9888 0.248 Uiso 1 1 calc R . .
H60B H 0.9514 0.8602 1.0031 0.248 Uiso 1 1 calc R . .
H60C H 0.9277 0.8322 0.9739 0.248 Uiso 1 1 calc R . .
C61 C 0.9279(5) 0.874(2) 0.7366(12) 0.114(10) Uani 1 1 d U . .
C62 C 0.9485(5) 0.8866(19) 0.7161(9) 0.171(11) Uani 1 1 d DU . .
C63 C 0.9701(5) 0.849(3) 0.7460(12) 0.34(2) Uani 1 1 d DU . .
H63A H 0.9688 0.7924 0.7452 0.507 Uiso 1 1 calc R . .
H63B H 0.972 0.8677 0.7766 0.507 Uiso 1 1 calc R . .
H63C H 0.983 0.8652 0.735 0.507 Uiso 1 1 calc R . .
C64 C 0.9471(5) 0.858(2) 0.6686(10) 0.238(17) Uani 1 1 d DU . .
H64A H 0.9353 0.8186 0.6604 0.357 Uiso 1 1 calc R . .
H64B H 0.9613 0.8343 0.667 0.357 Uiso 1 1 calc R . .
H64C H 0.9438 0.9021 0.648 0.357 Uiso 1 1 calc R . .
C65 C 0.9524(8) 0.9769(19) 0.7176(14) 0.33(2) Uani 1 1 d DU . .
H65A H 0.9479 0.9989 0.7432 0.49 Uiso 1 1 calc R . .
H65B H 0.9434 1.0005 0.6904 0.49 Uiso 1 1 calc R . .
H65C H 0.9682 0.9878 0.7201 0.49 Uiso 1 1 calc R . .
C66 C 0.8679(5) 0.912(2) 0.7117(10) 0.086(8) Uani 1 1 d U . .
C67 C 0.8507(4) 0.9708(14) 0.6860(8) 0.112(8) Uani 1 1 d DU . .
C68 C 0.8435(6) 1.0347(17) 0.7155(10) 0.230(16) Uani 1 1 d DU . .
H68A H 0.8368 1.0096 0.7374 0.345 Uiso 1 1 calc R . .
H68B H 0.8326 1.0698 0.6969 0.345 Uiso 1 1 calc R . .
H68C H 0.8565 1.0649 0.7307 0.345 Uiso 1 1 calc R . .
C69 C 0.8611(4) 1.0078(19) 0.6513(9) 0.190(14) Uani 1 1 d DU . .
H69A H 0.8504 1.044 0.633 0.285 Uiso 1 1 calc R . .
H69B H 0.865 0.9668 0.6325 0.285 Uiso 1 1 calc R . .
H69C H 0.8745 1.0364 0.6661 0.285 Uiso 1 1 calc R . .
C70 C 0.8289(4) 0.9254(13) 0.6632(7) 0.115(9) Uani 1 1 d DU . .
H70A H 0.8228 0.9001 0.6859 0.173 Uiso 1 1 calc R . .
H70B H 0.8324 0.8857 0.6432 0.173 Uiso 1 1 calc R . .
H70C H 0.818 0.9622 0.6463 0.173 Uiso 1 1 calc R . .
C71 C 0.8809(4) 0.641(2) 0.6607(9) 0.075(7) Uani 1 1 d U . .
C72 C 0.8816(3) 0.6188(11) 0.6119(7) 0.076(6) Uani 1 1 d DU . .
C73 C 0.8804(4) 0.5295(11) 0.6039(7) 0.093(7) Uani 1 1 d DU . .
H73A H 0.8814 0.5185 0.5735 0.139 Uiso 1 1 calc R . .
H73B H 0.8663 0.5094 0.6082 0.139 Uiso 1 1 calc R . .
H73C H 0.8928 0.5039 0.6248 0.139 Uiso 1 1 calc R . .
C74 C 0.8614(3) 0.6621(12) 0.5815(7) 0.090(7) Uani 1 1 d DU . .
H74A H 0.8616 0.6542 0.5504 0.136 Uiso 1 1 calc R . .
H74B H 0.8624 0.7182 0.5883 0.136 Uiso 1 1 calc R . .
H74C H 0.8476 0.6413 0.5867 0.136 Uiso 1 1 calc R . .
C75 C 0.9038(3) 0.6523(12) 0.6047(7) 0.092(7) Uani 1 1 d DU . .
H75A H 0.9047 0.6422 0.5742 0.138 Uiso 1 1 calc R . .
H75B H 0.9163 0.6269 0.6253 0.138 Uiso 1 1 calc R . .
H75C H 0.9043 0.7088 0.6102 0.138 Uiso 1 1 calc R . .
C76 C 0.9098(5) 0.616(2) 0.7852(8) 0.078(8) Uani 1 1 d U . .
C77 C 0.9302(4) 0.5924(16) 0.8236(8) 0.079(7) Uani 1 1 d U B .
C78 C 0.9292(4) 0.5203(17) 0.8445(8) 0.098(8) Uani 1 1 d U . .
H78 H 0.9174 0.4845 0.8335 0.117 Uiso 1 1 calc R A 1
C79 C 0.9462(4) 0.5026(17) 0.8824(8) 0.106(8) Uani 0.5 1 d PU B 1
H79 H 0.946 0.4534 0.8964 0.128 Uiso 0.5 1 calc PR B 1
N79 N 0.9462(4) 0.5026(17) 0.8824(8) 0.106(8) Uani 0.5 1 d P B 2
N80 N 0.9632(4) 0.5554(17) 0.8996(7) 0.097(7) Uani 1 1 d . . .
C81 C 0.9635(4) 0.6223(16) 0.8772(9) 0.105(8) Uani 0.5 1 d PU B 2
H81 H 0.9756 0.6571 0.8875 0.126 Uiso 0.5 1 calc PR B 2
N81 N 0.9635(4) 0.6223(16) 0.8772(9) 0.105(8) Uani 0.5 1 d P B 1
C82 C 0.9480(4) 0.6429(17) 0.8414(8) 0.100(8) Uani 1 1 d U . .
H82 H 0.949 0.6921 0.8278 0.12 Uiso 1 1 calc R B 1
C91 C 0.8077(4) 0.8543(15) 0.7746(7) 0.098(8) Uani 1 1 d U . .
H91A H 0.8002 0.8614 0.7433 0.147 Uiso 1 1 calc R . .
H91B H 0.8125 0.9053 0.7879 0.147 Uiso 1 1 calc R . .
H91C H 0.7973 0.8304 0.7901 0.147 Uiso 1 1 calc R . .
C92 C 0.8275(4) 0.8023(17) 0.7784(7) 0.099(8) Uani 1 1 d U . .
H92A H 0.8378 0.8266 0.7626 0.119 Uiso 1 1 calc R . .
H92B H 0.8226 0.7515 0.764 0.119 Uiso 1 1 calc R . .
C93 C 0.8398(4) 0.7879(14) 0.8275(7) 0.077(7) Uani 1 1 d U . .
H93A H 0.8435 0.8392 0.8422 0.092 Uiso 1 1 calc R . .
H93B H 0.8296 0.7606 0.8425 0.092 Uiso 1 1 calc R . .
N94 N 0.8600(3) 0.7428(11) 0.8337(6) 0.086(6) Uani 1 1 d . . .
H94A H 0.8695 0.7694 0.8205 0.104 Uiso 1 1 calc R . .
H94B H 0.8565 0.6964 0.8186 0.104 Uiso 1 1 calc R . .
C95 C 0.8722(4) 0.7239(15) 0.8799(8) 0.094(8) Uani 1 1 d U . .
H95A H 0.8622 0.6932 0.894 0.113 Uiso 1 1 calc R . .
H95B H 0.8757 0.7735 0.8966 0.113 Uiso 1 1 calc R . .
C96 C 0.8938(4) 0.6781(15) 0.8843(8) 0.099(8) Uani 1 1 d U . .
H96A H 0.9042 0.7104 0.8723 0.119 Uiso 1 1 calc R . .
H96B H 0.8905 0.6303 0.866 0.119 Uiso 1 1 calc R . .
C97 C 0.9054(4) 0.6541(13) 0.9328(7) 0.103(9) Uani 1 1 d U . .
H97A H 0.919 0.625 0.933 0.154 Uiso 1 1 calc R . .
H97B H 0.8953 0.621 0.9447 0.154 Uiso 1 1 calc R . .
H97C H 0.909 0.7011 0.9511 0.154 Uiso 1 1 calc R . .
C1A C 0.9697(5) 0.536(2) 1.0387(13) 0.114(9) Uani 1 1 d U B .
C2A C 0.9514(6) 0.554(2) 1.0652(12) 0.142(10) Uani 1 1 d U . .
C3A C 0.9559(5) 0.514(2) 1.1111(10) 0.191(14) Uani 1 1 d U . .
H3A1 H 0.9563 0.4573 1.1076 0.287 Uiso 1 1 calc R . .
H3A2 H 0.9439 0.5278 1.1255 0.287 Uiso 1 1 calc R . .
H3A3 H 0.9701 0.5325 1.1294 0.287 Uiso 1 1 calc R . .
C4A C 0.9491(6) 0.644(2) 1.0634(11) 0.176(12) Uani 1 1 d U . .
H4A1 H 0.9376 0.6599 1.0784 0.264 Uiso 1 1 calc R . .
H4A2 H 0.9449 0.661 1.0324 0.264 Uiso 1 1 calc R . .
H4A3 H 0.9633 0.6678 1.0782 0.264 Uiso 1 1 calc R . .
C5A C 0.9286(4) 0.5177(18) 1.0352(10) 0.140(10) Uani 1 1 d U . .
H5A1 H 0.9294 0.4604 1.0362 0.21 Uiso 1 1 calc R . .
H5A2 H 0.9266 0.5353 1.0045 0.21 Uiso 1 1 calc R . .
H5A3 H 0.916 0.5354 1.0466 0.21 Uiso 1 1 calc R . .
C6A C 1.0164(5) 0.639(2) 1.0082(12) 0.119(9) Uani 1 1 d U . .
C7A C 1.0269(5) 0.726(2) 1.0142(13) 0.145(11) Uani 1 1 d U . .
C8A C 1.0229(5) 0.7628(19) 0.9690(12) 0.191(14) Uani 1 1 d U . .
H8A1 H 1.0069 0.7654 0.9558 0.286 Uiso 1 1 calc R . .
H8A2 H 1.0301 0.7313 0.9501 0.286 Uiso 1 1 calc R . .
H8A3 H 1.0291 0.8157 0.9718 0.286 Uiso 1 1 calc R . .
C9A C 1.0112(6) 0.7729(19) 1.0397(12) 0.189(12) Uani 1 1 d U . .
H9A1 H 0.9964 0.7797 1.0198 0.284 Uiso 1 1 calc R . .
H9A2 H 1.0177 0.8244 1.0487 0.284 Uiso 1 1 calc R . .
H9A3 H 1.0099 0.7435 1.0659 0.284 Uiso 1 1 calc R . .
C10A C 1.0501(5) 0.719(2) 1.0458(12) 0.207(16) Uani 1 1 d U . .
H10D H 1.0487 0.6959 1.0739 0.311 Uiso 1 1 calc R . .
H10E H 1.0568 0.7708 1.0512 0.311 Uiso 1 1 calc R . .
H10F H 1.0595 0.6851 1.0325 0.311 Uiso 1 1 calc R . .
Cr1 Cr 0.86184(5) 0.58507(19) 0.73733(10) 0.0618(11) Uani 0.5 1 d P . .
Ni1 Ni 0.86184(5) 0.58507(19) 0.73733(10) 0.0618(11) Uani 0.5 1 d P . .
Cr2 Cr 0.82249(6) 0.5345(2) 0.79412(11) 0.0694(12) Uani 1 1 d . . .
Cr3 Cr 0.81106(6) 0.5923(2) 0.89262(11) 0.0673(12) Uani 1 1 d . . .
Cr4 Cr 0.81638(6) 0.7671(2) 0.95038(12) 0.0707(13) Uani 1 1 d . . .
Cr5 Cr 0.84994(6) 0.9285(2) 0.95225(12) 0.0737(13) Uani 1 1 d . . .
Cr6 Cr 0.88158(7) 1.0019(2) 0.88424(13) 0.0831(14) Uani 1 1 d . . .
Cr7 Cr 0.90303(6) 0.9191(2) 0.80225(12) 0.0782(13) Uani 1 1 d . . .
Cr8 Cr 0.89006(6) 0.7595(2) 0.73209(11) 0.0868(13) Uani 0.5 1 d P . .
Ni8 Ni 0.89006(6) 0.7595(2) 0.73209(11) 0.0868(13) Uani 0.5 1 d P . .
Cu1A Cu 0.98639(5) 0.5217(2) 0.96183(10) 0.0907(12) Uani 1 1 d . . .
F1 F 0.84994(17) 0.5872(6) 0.7942(3) 0.064(3) Uani 1 1 d . . .
F2 F 0.81734(17) 0.6167(6) 0.8358(3) 0.067(3) Uani 1 1 d . . .
F3 F 0.82817(17) 0.6867(6) 0.9177(3) 0.065(3) Uani 1 1 d . . .
F4 F 0.83113(16) 0.8446(6) 0.9214(3) 0.060(3) Uani 1 1 d . . .
F5 F 0.86999(18) 0.9147(6) 0.9136(3) 0.068(3) Uani 1 1 d . . .
F6 F 0.87895(18) 0.9362(7) 0.8315(3) 0.071(4) Uani 1 1 d . . .
F7 F 0.89367(17) 0.8112(7) 0.7924(3) 0.069(3) Uani 1 1 d . . .
F8 F 0.86534(18) 0.7028(6) 0.7460(3) 0.069(3) Uani 1 1 d . . .
O1 O 0.8584(3) 0.4673(9) 0.7329(5) 0.067(5) Uani 1 1 d . . .
O2 O 0.8263(2) 0.4479(8) 0.7538(5) 0.067(4) Uani 1 1 d . . .
O3 O 0.8300(3) 0.6021(9) 0.6988(5) 0.076(5) Uani 1 1 d . . .
O4 O 0.8057(2) 0.5988(9) 0.7425(5) 0.070(5) Uani 1 1 d . . .
O5 O 0.7933(2) 0.4852(9) 0.7971(5) 0.077(5) Uani 1 1 d . . .
O6 O 0.7927(2) 0.4991(8) 0.8697(6) 0.069(5) Uani 1 1 d . . .
O7 O 0.8392(2) 0.4703(8) 0.8447(5) 0.068(4) Uani 1 1 d . . .
O8 O 0.8390(2) 0.5269(9) 0.9101(5) 0.068(4) Uani 1 1 d . . .
O9 O 0.8053(2) 0.5702(9) 0.9517(5) 0.066(4) Uani 1 1 d . . .
O10 O 0.8016(2) 0.6878(10) 0.9810(4) 0.070(4) Uani 1 1 d . . .
O11 O 0.7832(2) 0.6558(10) 0.8736(5) 0.067(4) Uani 1 1 d . . .
O12 O 0.7889(2) 0.7771(9) 0.9010(5) 0.073(5) Uani 1 1 d . . .
O13 O 0.8034(3) 0.8508(11) 0.9818(5) 0.086(5) Uani 1 1 d . . .
O14 O 0.8304(3) 0.9445(9) 0.9919(5) 0.078(5) Uani 1 1 d . . .
O15 O 0.8434(3) 0.7569(9) 1.0009(5) 0.075(5) Uani 1 1 d . . .
O16 O 0.8677(3) 0.8530(11) 0.9945(5) 0.087(6) Uani 1 1 d . . .
O17 O 0.8697(3) 1.0134(10) 0.9865(5) 0.081(5) Uani 1 1 d . . .
O18 O 0.8853(3) 1.0708(10) 0.9356(6) 0.102(7) Uani 1 1 d . . .
O19 O 0.8322(3) 1.0048(9) 0.9106(6) 0.074(5) Uani 1 1 d . . .
O20 O 0.8494(3) 1.0381(9) 0.8592(5) 0.088(5) Uani 1 1 d . . .
O21 O 0.8933(3) 1.0908(9) 0.8530(6) 0.100(6) Uani 1 1 d . . .
O22 O 0.9138(3) 1.0274(9) 0.8135(6) 0.086(5) Uani 1 1 d . . .
O23 O 0.9120(3) 0.9657(11) 0.9095(5) 0.090(5) Uani 1 1 d . . .
O24 O 0.9236(3) 0.8861(10) 0.8601(6) 0.093(6) Uani 1 1 d . . .
O25 O 0.9284(3) 0.9053(11) 0.7752(7) 0.117(7) Uani 1 1 d . . .
O26 O 0.9146(3) 0.8213(9) 0.7169(5) 0.085(5) Uani 1 1 d . . .
O27 O 0.8819(3) 0.9505(10) 0.7444(6) 0.092(5) Uani 1 1 d . . .
O28 O 0.8687(3) 0.8471(10) 0.7055(5) 0.080(6) Uani 1 1 d . . .
O29 O 0.8861(3) 0.7108(10) 0.6740(5) 0.083(5) Uani 1 1 d . . .
O30 O 0.8732(2) 0.5872(10) 0.6826(5) 0.075(5) Uani 1 1 d . . .
O31 O 0.9122(2) 0.6789(10) 0.7646(5) 0.077(5) Uani 1 1 d . . .
O32 O 0.8927(3) 0.5706(9) 0.7780(5) 0.077(5) Uani 1 1 d . . .
O1A O 0.9660(3) 0.5475(12) 0.9995(7) 0.106(6) Uani 1 1 d . . .
O2A O 0.9883(3) 0.5114(13) 1.0638(6) 0.134(8) Uani 1 1 d . . .
O3A O 0.9768(3) 0.4112(11) 0.9606(7) 0.123(7) Uani 1 1 d . . .
O4A O 0.9999(3) 0.6286(10) 0.9739(6) 0.112(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.24(3) . ?
C1 O2 1.27(3) . ?
C1 C2 1.52(3) . ?
C2 C3 1.502(15) . ?
C2 C4 1.510(15) . ?
C2 C5 1.520(15) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 O3 1.26(3) . ?
C6 O4 1.26(3) . ?
C6 C7 1.48(3) . ?
C7 C8 1.500(15) . ?
C7 C10 1.521(15) . ?
C7 C9 1.532(15) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 O6 1.25(3) . ?
C11 O5 1.27(3) . ?
C11 C12 1.47(3) . ?
C12 C13 1.503(16) . ?
C12 C15 1.510(15) . ?
C12 C14 1.528(16) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 O7 1.25(2) . ?
C16 O8 1.29(2) . ?
C16 C17 1.48(3) . ?
C17 C18 1.509(15) . ?
C17 C19 1.519(15) . ?
C17 C20 1.530(15) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O10 1.25(2) . ?
C21 O9 1.27(2) . ?
C21 C22 1.46(3) . ?
C22 C23 1.507(14) . ?
C22 C24 1.512(14) . ?
C22 C25 1.535(14) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 O11 1.23(2) . ?
C26 O12 1.28(2) . ?
C26 C27 1.51(3) . ?
C27 C29 1.515(14) . ?
C27 C28 1.518(14) . ?
C27 C30 1.539(14) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 O14 1.21(3) . ?
C31 O13 1.27(3) . ?
C31 C32 1.57(3) . ?
C32 C34 1.515(15) . ?
C32 C33 1.531(15) . ?
C32 C35 1.543(15) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 O16 1.20(3) . ?
C36 O15 1.28(3) . ?
C36 C37 1.54(3) . ?
C37 C38 1.509(15) . ?
C37 C39 1.516(15) . ?
C37 C40 1.537(15) . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 O18 1.19(3) . ?
C41 O17 1.32(3) . ?
C41 C42 1.54(3) . ?
C42 C43 1.504(15) . ?
C42 C44 1.517(15) . ?
C42 C45 1.529(15) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C46 O19 1.16(3) . ?
C46 O20 1.24(3) . ?
C46 C47 1.55(3) . ?
C47 C49 1.507(15) . ?
C47 C48 1.512(15) . ?
C47 C50 1.554(15) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 O22 1.18(3) . ?
C51 O21 1.28(2) . ?
C51 C52 1.56(3) . ?
C52 C54 1.515(15) . ?
C52 C53 1.521(15) . ?
C52 C55 1.533(15) . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
C56 O24 1.19(3) . ?
C56 O23 1.29(3) . ?
C56 C57 1.59(3) . ?
C57 C58 1.506(15) . ?
C57 C59 1.513(15) . ?
C57 C60 1.530(15) . ?
C58 H58A 0.96 . ?
C58 H58B 0.96 . ?
C58 H58C 0.96 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C61 O26 1.24(3) . ?
C61 O25 1.28(3) . ?
C61 C62 1.54(4) . ?
C62 C64 1.512(16) . ?
C62 C65 1.529(16) . ?
C62 C63 1.535(16) . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 H64A 0.96 . ?
C64 H64B 0.96 . ?
C64 H64C 0.96 . ?
C65 H65A 0.96 . ?
C65 H65B 0.96 . ?
C65 H65C 0.96 . ?
C66 O28 1.11(3) . ?
C66 O27 1.31(3) . ?
C66 C67 1.51(4) . ?
C67 C69 1.491(15) . ?
C67 C68 1.530(16) . ?
C67 C70 1.537(15) . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 O30 1.27(3) . ?
C71 O29 1.26(3) . ?
C71 C72 1.54(3) . ?
C72 C73 1.515(15) . ?
C72 C75 1.522(15) . ?
C72 C74 1.529(14) . ?
C73 H73A 0.96 . ?
C73 H73B 0.96 . ?
C73 H73C 0.96 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 O31 1.26(3) . ?
C76 O32 1.26(3) . ?
C76 C77 1.53(3) . ?
C77 C82 1.38(3) . ?
C77 C78 1.37(3) . ?
C78 C79 1.38(3) . ?
C78 H78 0.93 . ?
C79 N80 1.37(3) . ?
C79 H79 0.93 . ?
N80 C81 1.31(3) . ?
N80 Cu1A 2.15(2) . ?
C81 C82 1.30(3) . ?
C81 H81 0.93 . ?
C82 H82 0.93 . ?
C91 C92 1.47(3) . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 C93 1.52(3) . ?
C92 H92A 0.97 . ?
C92 H92B 0.97 . ?
C93 N94 1.41(2) . ?
C93 H93A 0.97 . ?
C93 H93B 0.97 . ?
N94 C95 1.46(2) . ?
N94 H94A 0.9 . ?
N94 H94B 0.9 . ?
C95 C96 1.50(3) . ?
C95 H95A 0.97 . ?
C95 H95B 0.97 . ?
C96 C97 1.53(3) . ?
C96 H96A 0.97 . ?
C96 H96B 0.97 . ?
C97 H97A 0.96 . ?
C97 H97B 0.96 . ?
C97 H97C 0.96 . ?
C1A O1A 1.18(3) . ?
C1A O2A 1.27(3) . ?
C1A C2A 1.55(4) . ?
C2A C3A 1.51(4) . ?
C2A C4A 1.52(4) . ?
C2A C5A 1.58(4) . ?
C3A H3A1 0.96 . ?
C3A H3A2 0.96 . ?
C3A H3A3 0.96 . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5A H5A1 0.96 . ?
C5A H5A2 0.96 . ?
C5A H5A3 0.96 . ?
C6A O3A 1.26(3) 5_767 ?
C6A O4A 1.27(3) . ?
C6A C7A 1.58(4) . ?
C7A C8A 1.48(4) . ?
C7A C10A 1.51(3) . ?
C7A C9A 1.58(4) . ?
C8A H8A1 0.96 . ?
C8A H8A2 0.96 . ?
C8A H8A3 0.96 . ?
C9A H9A1 0.96 . ?
C9A H9A2 0.96 . ?
C9A H9A3 0.96 . ?
C10A H10D 0.96 . ?
C10A H10E 0.96 . ?
C10A H10F 0.96 . ?
Cr1 O30 1.954(16) . ?
Cr1 O1 1.984(15) . ?
Cr1 F8 1.993(11) . ?
Cr1 O32 1.995(16) . ?
Cr1 O3 2.022(16) . ?
Cr1 F1 2.033(10) . ?
Cr2 F1 1.885(10) . ?
Cr2 O7 1.951(15) . ?
Cr2 O2 1.951(16) . ?
Cr2 F2 1.949(11) . ?
Cr2 O5 1.976(16) . ?
Cr2 O4 1.976(14) . ?
Cr3 F2 1.907(10) . ?
Cr3 F3 1.945(11) . ?
Cr3 O6 1.948(15) . ?
Cr3 O9 1.953(15) . ?
Cr3 O11 1.963(15) . ?
Cr3 O8 1.981(14) . ?
Cr4 F4 1.910(10) . ?
Cr4 F3 1.914(11) . ?
Cr4 O10 1.961(15) . ?
Cr4 O13 1.966(17) . ?
Cr4 O12 1.965(15) . ?
Cr4 O15 1.969(16) . ?
Cr5 F5 1.902(11) . ?
Cr5 O14 1.904(16) . ?
Cr5 F4 1.909(10) . ?
Cr5 O19 1.935(16) . ?
Cr5 O16 1.936(16) . ?
Cr5 O17 1.987(16) . ?
Cr6 O18 1.915(16) . ?
Cr6 O23 1.918(19) . ?
Cr6 F6 1.924(11) . ?
Cr6 F5 1.932(11) . ?
Cr6 O21 1.989(17) . ?
Cr6 O20 2.012(18) . ?
Cr7 F7 1.898(11) . ?
Cr7 F6 1.909(11) . ?
Cr7 O22 1.929(15) . ?
Cr7 O25 1.929(17) . ?
Cr7 O24 1.977(17) . ?
Cr7 O27 1.985(17) . ?
Cr8 F8 1.908(11) . ?
Cr8 O29 1.911(15) . ?
Cr8 O26 1.961(16) . ?
Cr8 O31 1.991(16) . ?
Cr8 F7 1.996(11) . ?
Cr8 O28 1.996(16) . ?
Cu1A O1A 1.928(17) . ?
Cu1A O3A 1.937(18) . ?
Cu1A O2A 1.966(18) 5_767 ?
Cu1A O4A 1.968(17) . ?
Cu1A Cu1A 2.611(6) 5_767 ?
O2A Cu1A 1.966(18) 5_767 ?
O3A C6A 1.26(3) 5_767 ?

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
O1 C1 O2 125(2) . . ?
O1 C1 C2 119(2) . . ?
O2 C1 C2 116(3) . . ?
C3 C2 C4 108.3(17) . . ?
C3 C2 C1 110(2) . . ?
C4 C2 C1 106.0(16) . . ?
C3 C2 C5 113.9(17) . . ?
C4 C2 C5 106.2(16) . . ?
C1 C2 C5 112(2) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 124(3) . . ?
O3 C6 C7 119(3) . . ?
O4 C6 C7 117(3) . . ?
C6 C7 C8 108(2) . . ?
C6 C7 C10 112(2) . . ?
C8 C7 C10 111.4(16) . . ?
C6 C7 C9 108.1(18) . . ?
C8 C7 C9 111.9(17) . . ?
C10 C7 C9 104.9(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 125(2) . . ?
O6 C11 C12 125(3) . . ?
O5 C11 C12 110(3) . . ?
C11 C12 C13 108(2) . . ?
C11 C12 C15 108(2) . . ?
C13 C12 C15 114.4(18) . . ?
C11 C12 C14 114(2) . . ?
C13 C12 C14 107.3(18) . . ?
C15 C12 C14 105.6(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.3 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.4 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 O8 122(2) . . ?
O7 C16 C17 120(2) . . ?
O8 C16 C17 118(2) . . ?
C16 C17 C18 106.3(17) . . ?
C16 C17 C19 114.1(18) . . ?
C18 C17 C19 109.0(15) . . ?
C16 C17 C20 108.0(17) . . ?
C18 C17 C20 111.0(16) . . ?
C19 C17 C20 108.5(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 O9 121(2) . . ?
O10 C21 C22 122(2) . . ?
O9 C21 C22 117(2) . . ?
C21 C22 C23 107.3(16) . . ?
C21 C22 C24 106.9(18) . . ?
C23 C22 C24 112.8(15) . . ?
C21 C22 C25 109.5(17) . . ?
C23 C22 C25 110.3(14) . . ?
C24 C22 C25 109.9(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.4 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 122(2) . . ?
O11 C26 C27 121(2) . . ?
O12 C26 C27 117(2) . . ?
C26 C27 C29 104.3(16) . . ?
C26 C27 C28 112.9(18) . . ?
C29 C27 C28 110.4(15) . . ?
C26 C27 C30 106.7(18) . . ?
C29 C27 C30 111.5(15) . . ?
C28 C27 C30 110.9(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O14 C31 O13 129(3) . . ?
O14 C31 C32 120(3) . . ?
O13 C31 C32 111(3) . . ?
C34 C32 C33 110.9(16) . . ?
C34 C32 C35 108.8(16) . . ?
C33 C32 C35 107.6(15) . . ?
C34 C32 C31 109.3(19) . . ?
C33 C32 C31 110.3(17) . . ?
C35 C32 C31 110(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O16 C36 O15 127(3) . . ?
O16 C36 C37 120(3) . . ?
O15 C36 C37 113(3) . . ?
C38 C37 C39 109.7(16) . . ?
C38 C37 C40 108.7(15) . . ?
C39 C37 C40 108.4(15) . . ?
C38 C37 C36 110.4(18) . . ?
C39 C37 C36 107.7(17) . . ?
C40 C37 C36 112(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O18 C41 O17 125(3) . . ?
O18 C41 C42 125(2) . . ?
O17 C41 C42 110(3) . . ?
C43 C42 C44 107.1(17) . . ?
C43 C42 C45 115.5(18) . . ?
C44 C42 C45 107.0(18) . . ?
C43 C42 C41 102(2) . . ?
C44 C42 C41 110.9(19) . . ?
C45 C42 C41 114(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.4 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O19 C46 O20 127(3) . . ?
O19 C46 C47 119(3) . . ?
O20 C46 C47 114(3) . . ?
C49 C47 C48 111.5(17) . . ?
C49 C47 C46 108.2(19) . . ?
C48 C47 C46 112(2) . . ?
C49 C47 C50 108.3(17) . . ?
C48 C47 C50 108.5(17) . . ?
C46 C47 C50 108.3(19) . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.4 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.4 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O22 C51 O21 126(3) . . ?
O22 C51 C52 122(2) . . ?
O21 C51 C52 111(3) . . ?
C54 C52 C53 109.4(18) . . ?
C54 C52 C55 109.9(16) . . ?
C53 C52 C55 109.3(16) . . ?
C54 C52 C51 105(2) . . ?
C53 C52 C51 108.5(19) . . ?
C55 C52 C51 114(2) . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.4 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O24 C56 O23 130(3) . . ?
O24 C56 C57 119(3) . . ?
O23 C56 C57 110(3) . . ?
C58 C57 C59 111.6(18) . . ?
C58 C57 C60 112.6(18) . . ?
C59 C57 C60 108.8(17) . . ?
C58 C57 C56 105(2) . . ?
C59 C57 C56 108(2) . . ?
C60 C57 C56 111(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O26 C61 O25 127(3) . . ?
O26 C61 C62 114(3) . . ?
O25 C61 C62 118(3) . . ?
C64 C62 C65 108.5(19) . . ?
C64 C62 C63 106.5(19) . . ?
C65 C62 C63 106.3(19) . . ?
C64 C62 C61 119(2) . . ?
C65 C62 C61 105(3) . . ?
C63 C62 C61 111(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.4 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.4 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.4 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O28 C66 O27 124(3) . . ?
O28 C66 C67 127(3) . . ?
O27 C66 C67 108(3) . . ?
C69 C67 C66 106(2) . . ?
C69 C67 C68 110.9(19) . . ?
C66 C67 C68 114(2) . . ?
C69 C67 C70 110.5(17) . . ?
C66 C67 C70 109(2) . . ?
C68 C67 C70 106.0(17) . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.4 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O30 C71 O29 126(3) . . ?
O30 C71 C72 116(3) . . ?
O29 C71 C72 118(3) . . ?
C73 C72 C75 110.5(15) . . ?
C73 C72 C74 111.7(15) . . ?
C75 C72 C74 110.2(15) . . ?
C73 C72 C71 112(2) . . ?
C75 C72 C71 106.3(18) . . ?
C74 C72 C71 105.5(16) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 127(3) . . ?
O31 C76 C77 115(3) . . ?
O32 C76 C77 117(3) . . ?
C82 C77 C78 118(2) . . ?
C82 C77 C76 124(3) . . ?
C78 C77 C76 117(3) . . ?
C79 C78 C77 118(3) . . ?
C79 C78 H78 121 . . ?
C77 C78 H78 121 . . ?
N80 C79 C78 122(2) . . ?
N80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C81 N80 C79 117(2) . . ?
C81 N80 Cu1A 126(2) . . ?
C79 N80 Cu1A 116(2) . . ?
C82 C81 N80 124(3) . . ?
C82 C81 H81 117.9 . . ?
N80 C81 H81 117.9 . . ?
C81 C82 C77 120(3) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 H82 119.8 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 112(2) . . ?
C91 C92 H92A 109.2 . . ?
C93 C92 H92A 109.2 . . ?
C91 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
N94 C93 C92 115(2) . . ?
N94 C93 H93A 108.5 . . ?
C92 C93 H93A 108.6 . . ?
N94 C93 H93B 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C93 N94 C95 117.8(19) . . ?
C93 N94 H94A 107.9 . . ?
C95 N94 H94A 107.8 . . ?
C93 N94 H94B 107.8 . . ?
C95 N94 H94B 107.9 . . ?
H94A N94 H94B 107.2 . . ?
N94 C95 C96 115(2) . . ?
N94 C95 H95A 108.4 . . ?
C96 C95 H95A 108.5 . . ?
N94 C95 H95B 108.5 . . ?
C96 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C95 C96 C97 114(2) . . ?
C95 C96 H96A 108.7 . . ?
C97 C96 H96A 108.8 . . ?
C95 C96 H96B 108.7 . . ?
C97 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.4 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O1A C1A O2A 126(3) . . ?
O1A C1A C2A 121(3) . . ?
O2A C1A C2A 113(3) . . ?
C3A C2A C4A 118(3) . . ?
C3A C2A C1A 114(3) . . ?
C4A C2A C1A 104(3) . . ?
C3A C2A C5A 108(3) . . ?
C4A C2A C5A 107(3) . . ?
C1A C2A C5A 105(3) . . ?
C2A C3A H3A1 109.4 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.4 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O3A C6A O4A 125(3) 5_767 . ?
O3A C6A C7A 118(3) 5_767 . ?
O4A C6A C7A 116(3) . . ?
C8A C7A C10A 123(3) . . ?
C8A C7A C9A 105(3) . . ?
C10A C7A C9A 108(3) . . ?
C8A C7A C6A 108(3) . . ?
C10A C7A C6A 107(3) . . ?
C9A C7A C6A 104(3) . . ?
C7A C8A H8A1 109.4 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.4 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10D 109.4 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O30 Cr1 O1 90.7(6) . . ?
O30 Cr1 F8 92.7(6) . . ?
O1 Cr1 F8 176.4(5) . . ?
O30 Cr1 O32 93.4(6) . . ?
O1 Cr1 O32 89.4(6) . . ?
F8 Cr1 O32 89.1(6) . . ?
O30 Cr1 O3 89.3(6) . . ?
O1 Cr1 O3 91.7(6) . . ?
F8 Cr1 O3 89.6(5) . . ?
O32 Cr1 O3 177.1(6) . . ?
O30 Cr1 F1 178.0(6) . . ?
O1 Cr1 F1 91.3(5) . . ?
F8 Cr1 F1 85.3(4) . . ?
O32 Cr1 F1 86.9(5) . . ?
O3 Cr1 F1 90.4(5) . . ?
F1 Cr2 O7 88.1(5) . . ?
F1 Cr2 O2 96.3(6) . . ?
O7 Cr2 O2 88.3(6) . . ?
F1 Cr2 F2 87.1(5) . . ?
O7 Cr2 F2 90.5(5) . . ?
O2 Cr2 F2 176.3(6) . . ?
F1 Cr2 O5 175.9(6) . . ?
O7 Cr2 O5 91.9(6) . . ?
O2 Cr2 O5 87.9(6) . . ?
F2 Cr2 O5 88.7(6) . . ?
F1 Cr2 O4 91.8(6) . . ?
O7 Cr2 O4 179.4(7) . . ?
O2 Cr2 O4 91.1(6) . . ?
F2 Cr2 O4 90.1(5) . . ?
O5 Cr2 O4 88.2(6) . . ?
F2 Cr3 F3 88.7(4) . . ?
F2 Cr3 O6 93.9(6) . . ?
F3 Cr3 O6 176.6(6) . . ?
F2 Cr3 O9 178.1(6) . . ?
F3 Cr3 O9 89.4(5) . . ?
O6 Cr3 O9 88.0(7) . . ?
F2 Cr3 O11 87.9(5) . . ?
F3 Cr3 O11 90.9(6) . . ?
O6 Cr3 O11 87.1(6) . . ?
O9 Cr3 O11 92.3(6) . . ?
F2 Cr3 O8 91.0(5) . . ?
F3 Cr3 O8 90.1(6) . . ?
O6 Cr3 O8 91.9(6) . . ?
O9 Cr3 O8 88.9(6) . . ?
O11 Cr3 O8 178.5(7) . . ?
F4 Cr4 F3 87.8(4) . . ?
F4 Cr4 O10 179.1(6) . . ?
F3 Cr4 O10 92.5(6) . . ?
F4 Cr4 O13 91.7(6) . . ?
F3 Cr4 O13 177.9(6) . . ?
O10 Cr4 O13 88.1(7) . . ?
F4 Cr4 O12 89.7(5) . . ?
F3 Cr4 O12 90.9(6) . . ?
O10 Cr4 O12 91.2(6) . . ?
O13 Cr4 O12 87.0(7) . . ?
F4 Cr4 O15 91.4(5) . . ?
F3 Cr4 O15 90.0(5) . . ?
O10 Cr4 O15 87.7(6) . . ?
O13 Cr4 O15 92.1(7) . . ?
O12 Cr4 O15 178.6(6) . . ?
F5 Cr5 O14 178.3(6) . . ?
F5 Cr5 F4 90.1(5) . . ?
O14 Cr5 F4 91.5(6) . . ?
F5 Cr5 O19 90.5(6) . . ?
O14 Cr5 O19 89.6(7) . . ?
F4 Cr5 O19 89.5(6) . . ?
F5 Cr5 O16 89.9(6) . . ?
O14 Cr5 O16 90.0(7) . . ?
F4 Cr5 O16 91.0(6) . . ?
O19 Cr5 O16 179.3(8) . . ?
F5 Cr5 O17 91.0(6) . . ?
O14 Cr5 O17 87.4(7) . . ?
F4 Cr5 O17 177.9(6) . . ?
O19 Cr5 O17 92.4(6) . . ?
O16 Cr5 O17 87.1(7) . . ?
O18 Cr6 O23 87.2(8) . . ?
O18 Cr6 F6 177.0(7) . . ?
O23 Cr6 F6 91.8(6) . . ?
O18 Cr6 F5 93.4(6) . . ?
O23 Cr6 F5 89.9(6) . . ?
F6 Cr6 F5 89.4(5) . . ?
O18 Cr6 O21 87.5(7) . . ?
O23 Cr6 O21 90.5(7) . . ?
F6 Cr6 O21 89.7(6) . . ?
F5 Cr6 O21 179.0(6) . . ?
O18 Cr6 O20 92.3(7) . . ?
O23 Cr6 O20 178.3(7) . . ?
F6 Cr6 O20 88.8(6) . . ?
F5 Cr6 O20 88.5(6) . . ?
O21 Cr6 O20 91.1(7) . . ?
F7 Cr7 F6 89.0(5) . . ?
F7 Cr7 O22 177.6(7) . . ?
F6 Cr7 O22 92.4(6) . . ?
F7 Cr7 O25 93.3(6) . . ?
F6 Cr7 O25 177.0(7) . . ?
O22 Cr7 O25 85.3(8) . . ?
F7 Cr7 O24 88.5(6) . . ?
F6 Cr7 O24 90.8(6) . . ?
O22 Cr7 O24 89.5(7) . . ?
O25 Cr7 O24 87.2(8) . . ?
F7 Cr7 O27 90.4(6) . . ?
F6 Cr7 O27 88.5(6) . . ?
O22 Cr7 O27 91.6(7) . . ?
O25 Cr7 O27 93.5(8) . . ?
O24 Cr7 O27 178.7(8) . . ?
F8 Cr8 O29 93.7(6) . . ?
F8 Cr8 O26 177.7(6) . . ?
O29 Cr8 O26 86.5(7) . . ?
F8 Cr8 O31 91.4(6) . . ?
O29 Cr8 O31 95.2(7) . . ?
O26 Cr8 O31 90.9(7) . . ?
F8 Cr8 F7 85.9(4) . . ?
O29 Cr8 F7 179.1(7) . . ?
O26 Cr8 F7 93.9(6) . . ?
O31 Cr8 F7 85.7(5) . . ?
F8 Cr8 O28 89.3(6) . . ?
O29 Cr8 O28 90.8(7) . . ?
O26 Cr8 O28 88.4(7) . . ?
O31 Cr8 O28 173.9(7) . . ?
F7 Cr8 O28 88.3(6) . . ?
O1A Cu1A O3A 89.5(9) . . ?
O1A Cu1A O2A 167.3(7) . 5_767 ?
O3A Cu1A O2A 89.1(9) . 5_767 ?
O1A Cu1A O4A 89.1(8) . . ?
O3A Cu1A O4A 169.4(7) . . ?
O2A Cu1A O4A 90.0(8) 5_767 . ?
O1A Cu1A N80 95.1(8) . . ?
O3A Cu1A N80 96.0(10) . . ?
O2A Cu1A N80 97.5(8) 5_767 . ?
O4A Cu1A N80 94.6(10) . . ?
O1A Cu1A Cu1A 83.7(6) . 5_767 ?
O3A Cu1A Cu1A 82.8(6) . 5_767 ?
O2A Cu1A Cu1A 83.6(5) 5_767 5_767 ?
O4A Cu1A Cu1A 86.6(5) . 5_767 ?
N80 Cu1A Cu1A 178.3(8) . 5_767 ?
Cr2 F1 Cr1 119.2(5) . . ?
Cr3 F2 Cr2 122.7(6) . . ?
Cr4 F3 Cr3 123.1(5) . . ?
Cr5 F4 Cr4 124.3(5) . . ?
Cr5 F5 Cr6 123.7(6) . . ?
Cr7 F6 Cr6 123.9(6) . . ?
Cr7 F7 Cr8 121.4(5) . . ?
Cr8 F8 Cr1 121.8(6) . . ?
C1 O1 Cr1 129.5(16) . . ?
C1 O2 Cr2 134.7(16) . . ?
C6 O3 Cr1 137.3(18) . . ?
C6 O4 Cr2 128.1(17) . . ?
C11 O5 Cr2 130.8(17) . . ?
C11 O6 Cr3 132.7(18) . . ?
C16 O7 Cr2 139.7(16) . . ?
C16 O8 Cr3 128.7(14) . . ?
C21 O9 Cr3 134.4(16) . . ?
C21 O10 Cr4 136.2(16) . . ?
C26 O11 Cr3 139.6(16) . . ?
C26 O12 Cr4 131.5(16) . . ?
C31 O13 Cr4 126.6(18) . . ?
C31 O14 Cr5 135.2(17) . . ?
C36 O15 Cr4 133.8(18) . . ?
C36 O16 Cr5 131(2) . . ?
C41 O17 Cr5 130.5(17) . . ?
C41 O18 Cr6 136.7(19) . . ?
C46 O19 Cr5 138(2) . . ?
C46 O20 Cr6 129.6(19) . . ?
C51 O21 Cr6 128.1(18) . . ?
C51 O22 Cr7 135.4(19) . . ?
C56 O23 Cr6 133.5(17) . . ?
C56 O24 Cr7 126.9(19) . . ?
C61 O25 Cr7 126.8(19) . . ?
C61 O26 Cr8 135(2) . . ?
C66 O27 Cr7 135.0(19) . . ?
C66 O28 Cr8 135(2) . . ?
C71 O29 Cr8 131.6(17) . . ?
C71 O30 Cr1 135.4(17) . . ?
C76 O31 Cr8 132.3(17) . . ?
C76 O32 Cr1 130.2(17) . . ?
C1A O1A Cu1A 125(2) . . ?
C1A O2A Cu1A 121.1(19) . 5_767 ?
C6A O3A Cu1A 125(2) 5_767 . ?
C6A O4A Cu1A 119(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C79 H79 O3A 0.93 2.46 3.06(3) 122.1 .
C93 H93B F2 0.97 2.51 3.21(2) 128.6 .
C93 H93B F3 0.97 2.63 3.45(2) 142.4 .
N94 H94A F7 0.9 2 2.89(2) 170.3 .
N94 H94B F1 0.9 1.98 2.87(2) 171.8 .
C95 H95A F3 0.97 2.35 3.22(3) 148.2 .
C95 H95B F5 0.97 2.46 3.37(3) 155.3 .

# END of CIF
