#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037728.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_7037728
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_formula_sum            'C184 H312 Cr14 Cu F28 N4 Ni2 O68'
_chemical_formula_weight         5109.32
_chemical_name_systematic
'[nPr2NH2][Cr7NiF8(O2C5H9)(O2CC5H4N)]2[Cu(hfac)2]'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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      2.4
_audit_creation_date             2013-08-08T09:55:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.150(3)
_cell_angle_beta                 98.927(3)
_cell_angle_gamma                112.035(2)
_cell_formula_units_Z            1
_cell_length_a                   16.4384(6)
_cell_length_b                   16.7162(6)
_cell_length_c                   26.8666(12)
_cell_measurement_temperature    90(2)
_cell_volume                     6567.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52091
_diffrn_reflns_theta_full        28.2
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2661.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O/MeCN'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         24212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+5.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                16431
_reflns_number_total             24212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           gt413b_08
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_original_cell_volume        6567.5(4)
_cod_original_formula_sum        'C184 H312 Cr14 Cu F28 N4 Ni2 O68 '
_cod_database_code               7037728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
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 .
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_
_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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
