#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037717
loop_
_publ_author_name
'Whitehead, George F. S.'
'Ferrando-Soria, Jesús'
'Carthy, Laura'
'Pritchard, Robin G.'
'Teat, Simon J.'
'Timco, Grigore A.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and reactions of N-heterocycle functionalised variants of
 heterometallic {Cr7Ni} rings.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1638
_journal_page_last               1647
_journal_paper_doi               10.1039/c5dt04062k
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_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_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-21T12:53:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2008-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   60.9040(8)
_cell_length_b                   16.9000(2)
_cell_length_c                   30.7200(5)
_cell_measurement_reflns_used    19547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     30706.3(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            122665
_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
;
_diffrn_reflns_theta_full        21.5
_diffrn_reflns_theta_max         21.5
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         17544
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+296.2996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.216
_refine_ls_wR_factor_ref         0.2669
_reflns_number_gt                8581
_reflns_number_total             17544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7037717
_audit_block_doi                 10.5517/ccr4vj7
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'
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
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
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_
_citation_id
_citation_doi
_citation_year
1 10.1038/nnano.2008.404 2009
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
