#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037719.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_7037719
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 H318 Cr14 F22 N4 Ni3 O68'
_chemical_formula_weight         4996.51
_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
_audit_creation_date             2014-03-04T10:48:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-03-07 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.154(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   60.078(3)
_cell_length_b                   16.6492(7)
_cell_length_c                   30.617(2)
_cell_measurement_reflns_used    7008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.555
_cell_measurement_theta_min      3.142
_cell_volume                     28561(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0086662
_diffrn_orient_matrix_UB_12      0.0874878
_diffrn_orient_matrix_UB_13      -0.0021426
_diffrn_orient_matrix_UB_21      -0.0054919
_diffrn_orient_matrix_UB_22      0.0014372
_diffrn_orient_matrix_UB_23      -0.0531936
_diffrn_orient_matrix_UB_31      -0.0255164
_diffrn_orient_matrix_UB_32      -0.0299465
_diffrn_orient_matrix_UB_33      -0.0087749
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_av_unetI/netI     0.2699
_diffrn_reflns_laue_measured_fraction_full 0.674
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61380
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         54.215
_diffrn_reflns_theta_min         2.769
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             10448.0
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         17408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1536P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2781
_reflns_number_gt                9261
_reflns_number_total             17451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04062k2.cif
_cod_data_source_block           test
_cod_depositor_comments
'Adding full bibliography for 7037717--7037737.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7037719
_audit_block_doi                 10.5517/cc127vlr
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0611(3) 0.8542(8) 0.2138(5) 0.062(3) Uani 1 d . .
C2A C 0.0377(3) 0.8578(12) 0.2235(7) 0.105(6) Uani 1 d . .
C3A C 0.0201(5) 0.801(3) 0.1865(15) 0.33(3) Uani 1 d . .
H3A1 H 0.0265 0.7474 0.1908 0.496 Uiso 1 calc . .
H3A2 H 0.0181 0.8193 0.1556 0.496 Uiso 1 calc . .
H3A3 H 0.005 0.8009 0.1904 0.496 Uiso 1 calc . .
C4A C 0.0283(8) 0.928(2) 0.215(2) 0.44(5) Uani 1 d . .
H4A1 H 0.0267 0.9447 0.1843 0.663 Uiso 1 calc . .
H4A2 H 0.0383 0.9657 0.2376 0.663 Uiso 1 calc . .
H4A3 H 0.0128 0.927 0.2178 0.663 Uiso 1 calc . .
C5A C 0.0410(4) 0.822(2) 0.2699(10) 0.237(19) Uani 1 d . .
H5A1 H 0.0473 0.7686 0.2714 0.356 Uiso 1 calc . .
H5A2 H 0.0259 0.82 0.2741 0.356 Uiso 1 calc . .
H5A3 H 0.052 0.8543 0.2941 0.356 Uiso 1 calc . .
C6A C 0.1231(2) 0.9261(8) 0.2495(4) 0.055(3) Uani 1 d . .
C7A C 0.1405(3) 0.9874(8) 0.2832(5) 0.084(5) Uani 1 d . .
C8A C 0.1642(3) 0.9478(11) 0.3082(6) 0.107(6) Uani 1 d . .
H8A1 H 0.1621 0.9037 0.3266 0.16 Uiso 1 calc . .
H8A2 H 0.1751 0.9861 0.3284 0.16 Uiso 1 calc . .
H8A3 H 0.1706 0.9282 0.2857 0.16 Uiso 1 calc . .
C9A C 0.1296(4) 1.0072(14) 0.3204(7) 0.179(12) Uani 1 d . .
H9A1 H 0.1283 0.9588 0.3364 0.268 Uiso 1 calc . .
H9A2 H 0.114 1.0303 0.3055 0.268 Uiso 1 calc . .
H9A3 H 0.1397 1.0448 0.3426 0.268 Uiso 1 calc . .
C10A C 0.1434(6) 1.0561(13) 0.2566(8) 0.25(2) Uani 1 d . .
H10A H 0.1281 1.0807 0.2409 0.379 Uiso 1 calc . .
H10B H 0.1499 1.0387 0.2338 0.379 Uiso 1 calc . .
H10C H 0.154 1.0942 0.2774 0.379 Uiso 1 calc . .
C11A C 0.0787(2) 1.0815(7) 0.1206(4) 0.049(3) Uani 1 d . .
C12A C 0.0663(3) 1.1602(7) 0.1249(5) 0.073(4) Uani 1 d . .
C13A C 0.0419(4) 1.1550(13) 0.0950(15) 0.31(3) Uani 1 d . .
H13A H 0.0349 1.1079 0.1028 0.465 Uiso 1 calc . .
H13B H 0.0408 1.1516 0.063 0.465 Uiso 1 calc . .
H13C H 0.0335 1.2018 0.099 0.465 Uiso 1 calc . .
C14A C 0.0686(7) 1.1725(13) 0.1754(10) 0.25(2) Uani 1 d . .
H14A H 0.0852 1.1777 0.1947 0.381 Uiso 1 calc . .
H14B H 0.0619 1.1272 0.1856 0.381 Uiso 1 calc . .
H14C H 0.0602 1.2204 0.1778 0.381 Uiso 1 calc . .
C15A C 0.0779(4) 1.2307(9) 0.1151(8) 0.122(7) Uani 1 d . .
H15A H 0.0944 1.2309 0.1351 0.183 Uiso 1 calc . .
H15B H 0.0703 1.2782 0.1207 0.183 Uiso 1 calc . .
H15C H 0.0767 1.2296 0.0829 0.183 Uiso 1 calc . .
C16A C 0.0621(2) 0.9035(8) 0.0534(4) 0.056(3) Uani 1 d . .
C17A C 0.0398(3) 0.8746(8) 0.0130(5) 0.081(4) Uani 1 d . .
C18A C 0.0483(4) 0.8606(12) -0.0318(6) 0.129(7) Uani 1 d . .
H18A H 0.0544 0.91 -0.0391 0.194 Uiso 1 calc . .
H18B H 0.0349 0.8432 -0.0584 0.194 Uiso 1 calc . .
H18C H 0.0606 0.8203 -0.024 0.194 Uiso 1 calc . .
C19A C 0.0311(4) 0.7986(10) 0.0210(6) 0.129(8) Uani 1 d . .
H19A H 0.0441 0.7609 0.0314 0.194 Uiso 1 calc . .
H19B H 0.0192 0.7797 -0.0075 0.194 Uiso 1 calc . .
H19C H 0.0242 0.804 0.0446 0.194 Uiso 1 calc . .
C20A C 0.0238(4) 0.9420(13) -0.0027(10) 0.194(14) Uani 1 d . .
H20A H 0.0325 0.9879 -0.0068 0.291 Uiso 1 calc . .
H20B H 0.0168 0.9539 0.0202 0.291 Uiso 1 calc . .
H20C H 0.0115 0.9289 -0.032 0.291 Uiso 1 calc . .
C21A C 0.1042(2) 1.0536(7) -0.0174(4) 0.052(3) Uani 1 d . .
C22A C 0.0911(3) 1.1141(7) -0.0563(4) 0.066(4) Uani 1 d . .
C23A C 0.0963(4) 1.0988(9) -0.1001(4) 0.111(7) Uani 1 d . .
H23A H 0.1131 1.1042 -0.0934 0.167 Uiso 1 calc . .
H23B H 0.0878 1.137 -0.1237 0.167 Uiso 1 calc . .
H23C H 0.0913 1.0454 -0.1112 0.167 Uiso 1 calc . .
C24A C 0.0989(3) 1.1976(8) -0.0365(5) 0.085(5) Uani 1 d . .
H24A H 0.1157 1.2042 -0.0304 0.127 Uiso 1 calc . .
H24B H 0.096 1.204 -0.0078 0.127 Uiso 1 calc . .
H24C H 0.0901 1.2372 -0.0587 0.127 Uiso 1 calc . .
C25A C 0.0651(3) 1.1073(12) -0.0654(7) 0.132(7) Uani 1 d . .
H25A H 0.0622 1.1176 -0.037 0.198 Uiso 1 calc . .
H25B H 0.0597 1.0541 -0.0763 0.198 Uiso 1 calc . .
H25C H 0.0565 1.1458 -0.0888 0.198 Uiso 1 calc . .
C26A C 0.1564(2) 1.0444(6) 0.0932(4) 0.052(3) Uani 1 d . .
C27A C 0.1781(3) 1.0921(8) 0.1212(5) 0.074(4) Uani 1 d . .
C28A C 0.2006(3) 1.0352(13) 0.1328(7) 0.123(6) Uani 1 d . .
H28A H 0.2011 1.0132 0.1042 0.185 Uiso 1 calc . .
H28B H 0.1994 0.9924 0.1528 0.185 Uiso 1 calc . .
H28C H 0.2148 1.0655 0.1483 0.185 Uiso 1 calc . .
C29A C 0.1836(5) 1.1550(11) 0.0880(8) 0.156(9) Uani 1 d . .
H29A H 0.185 1.1276 0.0615 0.234 Uiso 1 calc . .
H29B H 0.1982 1.1823 0.1048 0.234 Uiso 1 calc . .
H29C H 0.1708 1.1933 0.0774 0.234 Uiso 1 calc . .
C30A C 0.1761(4) 1.1264(15) 0.1633(8) 0.166(11) Uani 1 d . .
H30A H 0.1903 1.1562 0.18 0.249 Uiso 1 calc . .
H30B H 0.1741 1.0841 0.1829 0.249 Uiso 1 calc . .
H30C H 0.1626 1.1617 0.1548 0.249 Uiso 1 calc . .
C31A C 0.1803(2) 0.9260(7) -0.0156(4) 0.047(3) Uani 1 d . .
C32A C 0.1949(3) 0.9808(7) -0.0357(4) 0.064(4) Uani 1 d . .
C33A C 0.1800(3) 1.0526(7) -0.0599(5) 0.078(4) Uani 1 d . .
H33A H 0.1758 1.0833 -0.0375 0.117 Uiso 1 calc . .
H33B H 0.1657 1.0343 -0.0842 0.117 Uiso 1 calc . .
H33C H 0.189 1.0855 -0.0731 0.117 Uiso 1 calc . .
C34A C 0.2168(3) 1.0094(8) 0.0058(5) 0.082(4) Uani 1 d . .
H34A H 0.2116 1.0401 0.027 0.123 Uiso 1 calc . .
H34B H 0.2266 1.0424 -0.0056 0.123 Uiso 1 calc . .
H34C H 0.2258 0.9637 0.0219 0.123 Uiso 1 calc . .
C35A C 0.2018(3) 0.9326(9) -0.0703(5) 0.087(5) Uani 1 d . .
H35A H 0.211 0.9656 -0.0832 0.131 Uiso 1 calc . .
H35B H 0.1877 0.9143 -0.0949 0.131 Uiso 1 calc . .
H35C H 0.2112 0.8872 -0.0547 0.131 Uiso 1 calc . .
C36A C 0.1301(2) 0.7815(6) -0.0432(4) 0.047(3) Uani 1 d . .
C37A C 0.1133(2) 0.7389(8) -0.0860(4) 0.063(3) Uani 1 d . .
C38A C 0.0879(3) 0.7631(12) -0.0963(6) 0.125(7) Uani 1 d . .
H38A H 0.0833 0.7483 -0.0704 0.187 Uiso 1 calc . .
H38B H 0.0778 0.7363 -0.1241 0.187 Uiso 1 calc . .
H38C H 0.0864 0.8202 -0.1009 0.187 Uiso 1 calc . .
C39A C 0.1213(4) 0.7593(15) -0.1258(5) 0.160(11) Uani 1 d . .
H39A H 0.111 0.7335 -0.1538 0.241 Uiso 1 calc . .
H39B H 0.1374 0.7411 -0.1185 0.241 Uiso 1 calc . .
H39C H 0.1206 0.8164 -0.1303 0.241 Uiso 1 calc . .
C40A C 0.1157(4) 0.6494(11) -0.0767(8) 0.150(9) Uani 1 d . .
H40A H 0.1102 0.6366 -0.0516 0.225 Uiso 1 calc . .
H40B H 0.1321 0.634 -0.068 0.225 Uiso 1 calc . .
H40C H 0.1062 0.6209 -0.1044 0.225 Uiso 1 calc . .
C41A C 0.1973(2) 0.6243(7) 0.0050(4) 0.047(3) Uani 1 d . .
C42A C 0.2070(3) 0.5920(8) -0.0297(4) 0.066(4) Uani 1 d . .
C43A C 0.2294(4) 0.6418(11) -0.0266(9) 0.158(11) Uani 1 d . .
H43A H 0.2359 0.6212 -0.0487 0.238 Uiso 1 calc . .
H43B H 0.2411 0.6379 0.0045 0.238 Uiso 1 calc . .
H43C H 0.2249 0.697 -0.0337 0.238 Uiso 1 calc . .
C44A C 0.1907(4) 0.6108(16) -0.0771(6) 0.184(13) Uani 1 d . .
H44A H 0.1969 0.5895 -0.0994 0.276 Uiso 1 calc . .
H44B H 0.189 0.668 -0.0808 0.276 Uiso 1 calc . .
H44C H 0.1754 0.5872 -0.0821 0.276 Uiso 1 calc . .
C45A C 0.2137(3) 0.5056(8) -0.0210(5) 0.091(5) Uani 1 d . .
H45A H 0.2198 0.4868 -0.0439 0.137 Uiso 1 calc . .
H45B H 0.1998 0.4748 -0.023 0.137 Uiso 1 calc . .
H45C H 0.2256 0.4997 0.0097 0.137 Uiso 1 calc . .
C46A C 0.22038(19) 0.7345(7) 0.1144(3) 0.040(3) Uani 1 d . .
C47A C 0.2449(2) 0.7591(7) 0.1472(4) 0.048(3) Uani 1 d . .
C48A C 0.2488(3) 0.7227(8) 0.1957(4) 0.073(4) Uani 1 d . .
H48A H 0.2643 0.7375 0.2172 0.109 Uiso 1 calc . .
H48B H 0.2476 0.6653 0.1932 0.109 Uiso 1 calc . .
H48C H 0.2368 0.7428 0.2068 0.109 Uiso 1 calc . .
C49A C 0.2483(2) 0.8494(6) 0.1502(4) 0.060(3) Uani 1 d . .
H49A H 0.2641 0.8618 0.1714 0.09 Uiso 1 calc . .
H49B H 0.2368 0.8731 0.1614 0.09 Uiso 1 calc . .
H49C H 0.2461 0.8703 0.1198 0.09 Uiso 1 calc . .
C50A C 0.2623(2) 0.7208(8) 0.1276(5) 0.067(3) Uani 1 d . .
H50A H 0.2783 0.7344 0.1472 0.1 Uiso 1 calc . .
H50B H 0.2591 0.7404 0.0965 0.1 Uiso 1 calc . .
H50C H 0.2604 0.6635 0.1268 0.1 Uiso 1 calc . .
C51A C 0.21349(19) 0.4705(6) 0.1539(4) 0.044(3) Uani 1 d . .
C52A C 0.2341(2) 0.4166(8) 0.1633(4) 0.065(4) Uani 1 d . .
C53A C 0.2542(4) 0.4635(16) 0.1610(13) 0.224(18) Uani 1 d . .
H53A H 0.2678 0.4291 0.167 0.337 Uiso 1 calc . .
H53B H 0.258 0.5054 0.184 0.337 Uiso 1 calc . .
H53C H 0.25 0.4868 0.1304 0.337 Uiso 1 calc . .
C54A C 0.2265(5) 0.3538(15) 0.1211(9) 0.236(18) Uani 1 d . .
H54A H 0.2394 0.3168 0.1252 0.354 Uiso 1 calc . .
H54B H 0.2229 0.382 0.092 0.354 Uiso 1 calc . .
H54C H 0.2126 0.3247 0.1207 0.354 Uiso 1 calc . .
C55A C 0.2403(5) 0.3744(17) 0.2077(7) 0.224(17) Uani 1 d . .
H55A H 0.2538 0.3405 0.2122 0.337 Uiso 1 calc . .
H55B H 0.227 0.3423 0.2076 0.337 Uiso 1 calc . .
H55C H 0.2441 0.4128 0.2328 0.337 Uiso 1 calc . .
C56A C 0.14904(19) 0.4777(6) 0.0853(3) 0.040(3) Uani 1 d . .
C57A C 0.1310(2) 0.4194(7) 0.0577(4) 0.059(3) Uani 1 d . .
C58A C 0.1187(3) 0.4440(9) 0.0074(4) 0.093(5) Uani 1 d . .
H58A H 0.1114 0.4956 0.0062 0.14 Uiso 1 calc . .
H58B H 0.1067 0.4051 -0.0083 0.14 Uiso 1 calc . .
H58C H 0.1302 0.447 -0.0077 0.14 Uiso 1 calc . .
C59A C 0.1424(4) 0.3437(10) 0.0640(10) 0.222(17) Uani 1 d . .
H59A H 0.1311 0.3038 0.0464 0.333 Uiso 1 calc . .
H59B H 0.1481 0.3297 0.0967 0.333 Uiso 1 calc . .
H59C H 0.1555 0.3459 0.0534 0.333 Uiso 1 calc . .
C60A C 0.1111(4) 0.4170(14) 0.0768(6) 0.153(10) Uani 1 d . .
H60A H 0.1032 0.4681 0.072 0.229 Uiso 1 calc . .
H60B H 0.1176 0.4051 0.1097 0.229 Uiso 1 calc . .
H60C H 0.0998 0.3761 0.0608 0.229 Uiso 1 calc . .
C61A C 0.1567(2) 0.4252(6) 0.2406(3) 0.037(2) Uani 1 d . .
C62A C 0.1567(2) 0.3369(6) 0.2535(4) 0.058(3) Uani 1 d . .
C63A C 0.1800(4) 0.2981(10) 0.2571(10) 0.178(12) Uani 1 d . .
H63A H 0.1927 0.3205 0.2833 0.267 Uiso 1 calc . .
H63B H 0.183 0.308 0.2289 0.267 Uiso 1 calc . .
H63C H 0.1791 0.2413 0.2615 0.267 Uiso 1 calc . .
C64A C 0.1534(7) 0.3316(11) 0.2997(8) 0.29(2) Uani 1 d . .
H64A H 0.1662 0.3591 0.3232 0.428 Uiso 1 calc . .
H64B H 0.1533 0.2762 0.3084 0.428 Uiso 1 calc . .
H64C H 0.1385 0.3561 0.2971 0.428 Uiso 1 calc . .
C65A C 0.1386(5) 0.2969(9) 0.2125(7) 0.171(12) Uani 1 d . .
H65A H 0.1427 0.3043 0.1853 0.257 Uiso 1 calc . .
H65B H 0.1232 0.32 0.207 0.257 Uiso 1 calc . .
H65C H 0.1381 0.2405 0.2188 0.257 Uiso 1 calc . .
C66A C 0.1909(2) 0.6115(6) 0.2763(4) 0.040(3) Uani 1 d . .
C67A C 0.2123(2) 0.6330(7) 0.3201(4) 0.057(3) Uani 1 d . .
C68A C 0.2177(3) 0.5622(12) 0.3523(6) 0.169(12) Uani 1 d . .
H68A H 0.2213 0.5165 0.3368 0.254 Uiso 1 calc . .
H68B H 0.2042 0.5504 0.3607 0.254 Uiso 1 calc . .
H68C H 0.2312 0.5742 0.38 0.254 Uiso 1 calc . .
C69A C 0.2341(3) 0.6486(12) 0.3084(5) 0.112(6) Uani 1 d . .
H69A H 0.2313 0.694 0.2878 0.168 Uiso 1 calc . .
H69B H 0.2375 0.6022 0.2932 0.168 Uiso 1 calc . .
H69C H 0.2474 0.6595 0.3366 0.168 Uiso 1 calc . .
C70A C 0.2067(4) 0.7081(16) 0.3395(9) 0.213(15) Uani 1 d . .
H70A H 0.2037 0.7501 0.3166 0.319 Uiso 1 calc . .
H70B H 0.2199 0.7228 0.3671 0.319 Uiso 1 calc . .
H70C H 0.1928 0.7003 0.3474 0.319 Uiso 1 calc . .
C71A C 0.1213(2) 0.6484(8) 0.3136(4) 0.056(3) Uani 1 d . .
C72A C 0.1238(4) 0.6356(9) 0.3649(6) 0.110(7) Uani 1 d . .
C73A C 0.1381(4) 0.7010(13) 0.3936(6) 0.128(7) Uani 1 d . .
H73A H 0.1305 0.7514 0.3824 0.193 Uiso 1 calc . .
H73B H 0.1537 0.7008 0.3916 0.193 Uiso 1 calc . .
H73C H 0.1396 0.6935 0.4256 0.193 Uiso 1 calc . .
C74A C 0.1337(7) 0.5534(13) 0.3792(7) 0.26(2) Uani 1 d . .
H74A H 0.1231 0.5144 0.3589 0.387 Uiso 1 calc . .
H74B H 0.135 0.5435 0.4109 0.387 Uiso 1 calc . .
H74C H 0.1491 0.5493 0.3768 0.387 Uiso 1 calc . .
C75A C 0.0981(4) 0.6412(14) 0.3661(6) 0.142(9) Uani 1 d . .
H75A H 0.0886 0.5977 0.3485 0.214 Uiso 1 calc . .
H75B H 0.091 0.6914 0.3528 0.214 Uiso 1 calc . .
H75C H 0.0989 0.6381 0.398 0.214 Uiso 1 calc . .
C76A C 0.0856(2) 0.6093(6) 0.1827(4) 0.040(3) Uani 1 d . .
C77A C 0.0645(2) 0.5825(6) 0.1418(4) 0.043(3) Uani 1 d . .
C78A C 0.0628(2) 0.5034(7) 0.1260(4) 0.054(3) Uani 1 d . .
H78A H 0.0742 0.4656 0.1422 0.064 Uiso 1 calc . .
C79A C 0.0441(2) 0.4822(7) 0.0866(5) 0.068(4) Uani 1 d . .
H79A H 0.0431 0.4291 0.0767 0.081 Uiso 1 calc . .
C81A C 0.0288(2) 0.6106(7) 0.0770(4) 0.058(3) Uani 1 d . .
H81A H 0.0171 0.6475 0.0605 0.07 Uiso 1 calc . .
C82A C 0.0472(2) 0.6355(7) 0.1166(4) 0.054(3) Uani 1 d . .
H82A H 0.0479 0.6886 0.1264 0.065 Uiso 1 calc . .
C91A C 0.1904(3) 0.8602(10) 0.2096(6) 0.103(5) Uani 1 d . .
H91A H 0.1988 0.8623 0.2428 0.154 Uiso 1 calc . .
H91B H 0.1846 0.9127 0.1982 0.154 Uiso 1 calc . .
H91C H 0.201 0.8419 0.1946 0.154 Uiso 1 calc . .
C92A C 0.1709(3) 0.8064(11) 0.1994(5) 0.104(6) Uani 1 d . .
H92A H 0.161 0.8247 0.2163 0.125 Uiso 1 calc . .
H92B H 0.1773 0.7543 0.2122 0.125 Uiso 1 calc . .
C93A C 0.1555(2) 0.7945(8) 0.1505(4) 0.061(3) Uani 1 d . .
H93A H 0.1493 0.8467 0.1379 0.073 Uiso 1 calc . .
H93B H 0.1656 0.7765 0.1337 0.073 Uiso 1 calc . .
C95A C 0.1207(2) 0.7217(9) 0.0918(4) 0.065(4) Uani 1 d . .
H95A H 0.1144 0.772 0.0761 0.078 Uiso 1 calc . .
H95B H 0.1307 0.6989 0.0763 0.078 Uiso 1 calc . .
C96A C 0.1012(4) 0.6699(12) 0.0836(6) 0.114(6) Uani 1 d . .
H96A H 0.091 0.6937 0.0984 0.137 Uiso 1 calc . .
H96B H 0.1075 0.6205 0.1003 0.137 Uiso 1 calc . .
C97A C 0.0858(3) 0.6470(9) 0.0361(5) 0.085(5) Uani 1 d . .
H97A H 0.0736 0.611 0.0377 0.128 Uiso 1 calc . .
H97B H 0.0951 0.6209 0.0206 0.128 Uiso 1 calc . .
H97C H 0.0785 0.6942 0.0188 0.128 Uiso 1 calc . .
C1B C 0.0443(3) 0.3517(12) -0.0471(6) 0.095(5) Uani 1 d . .
C2B C 0.0330(2) 0.4290(9) -0.0386(5) 0.072(4) Uani 1 d . .
C3B C 0.0345(3) 0.4962(10) -0.0628(5) 0.084(5) Uani 1 d . .
H3B H 0.0434 0.4935 -0.082 0.101 Uiso 1 calc . .
C4B C -0.0232(3) 0.4289(9) 0.0603(5) 0.084(5) Uani 1 d . .
C5B C -0.0269(5) 0.3545(12) 0.0885(7) 0.157(10) Uani 1 d . .
H5B1 H -0.0182 0.3094 0.0834 0.236 Uiso 1 calc . .
H5B2 H -0.0436 0.3415 0.0781 0.236 Uiso 1 calc . .
H5B3 H -0.0212 0.3672 0.1213 0.236 Uiso 1 calc . .
Cr1A Cr 0.10560(3) 0.76040(10) 0.23399(6) 0.0457(5) Uani 0.5 d A 1
Ni1A Ni 0.10560(3) 0.76040(10) 0.23399(6) 0.0457(5) Uani 0.5 d A 2
Cr2A Cr 0.08612(4) 0.91236(11) 0.15455(6) 0.0489(5) Uani 1 d . .
Cr3A Cr 0.10675(3) 0.99765(10) 0.07653(6) 0.0460(5) Uani 1 d . .
Cr4A Cr 0.13894(3) 0.92573(10) 0.01462(6) 0.0424(5) Uani 1 d . .
Cr5A Cr 0.17858(3) 0.77509(10) 0.03149(5) 0.0403(5) Uani 1 d . .
Cr6A Cr 0.18541(3) 0.59725(9) 0.08810(5) 0.0360(4) Uani 1 d . .
Cr7A Cr 0.17567(3) 0.53370(9) 0.18510(5) 0.0372(4) Uani 1 d . .
Cr8A Cr 0.13706(3) 0.58814(10) 0.23795(5) 0.0400(4) Uani 0.5 d A 2
Ni8A Ni 0.13706(3) 0.58814(10) 0.23795(5) 0.0400(4) Uani 0.5 d A 1
F1A F 0.09883(11) 0.8070(3) 0.17078(18) 0.0463(14) Uani 1 d . .
F2A F 0.11114(10) 0.9323(3) 0.13019(18) 0.0458(14) Uani 1 d . .
F3A F 0.11905(11) 0.9104(3) 0.05084(18) 0.0451(14) Uani 1 d . .
F4A F 0.16108(11) 0.8497(3) 0.05407(17) 0.0415(14) Uani 1 d . .
F5A F 0.16706(10) 0.6905(3) 0.06055(16) 0.0379(13) Uani 1 d . .
F6A F 0.17976(10) 0.6182(3) 0.14492(16) 0.0364(13) Uani 1 d . .
F7A F 0.14713(10) 0.5867(3) 0.18215(16) 0.0378(13) Uani 1 d . .
F8A F 0.13168(10) 0.7061(3) 0.22524(18) 0.0433(14) Uani 1 d . .
F1B F 0.0589(2) 0.3213(8) -0.0066(4) 0.149(4) Uani 1 d . .
F2B F 0.0576(3) 0.3629(9) -0.0732(5) 0.177(6) Uani 1 d . .
F3B F 0.0285(3) 0.2952(7) -0.0661(5) 0.170(6) Uani 1 d . .
N80A N 0.02716(18) 0.5343(6) 0.0613(3) 0.056(3) Uani 1 d . .
N94A N 0.1359(2) 0.7410(7) 0.1391(4) 0.077(3) Uani 1 d . .
H94A H 0.1256 0.7615 0.1546 0.093 Uiso 1 calc . .
H94B H 0.1422 0.6904 0.1542 0.093 Uiso 1 calc . .
Ni1B Ni 0 0.5 0 0.0580(7) Uani 1 d . .
O1A O 0.07784(17) 0.8166(5) 0.2408(3) 0.060(2) Uani 1 d . .
O2A O 0.06021(16) 0.8900(5) 0.1766(3) 0.069(2) Uani 1 d . .
O3A O 0.12653(15) 0.8539(5) 0.2607(2) 0.055(2) Uani 1 d . .
O4A O 0.10636(17) 0.9554(4) 0.2145(3) 0.058(2) Uani 1 d . .
O5A O 0.07279(15) 1.0205(5) 0.1379(3) 0.057(2) Uani 1 d . .
O6A O 0.09401(15) 1.0856(4) 0.1022(3) 0.057(2) Uani 1 d . .
O7A O 0.06537(14) 0.8715(5) 0.0924(3) 0.059(2) Uani 1 d . .
O8A O 0.07485(14) 0.9547(5) 0.0441(3) 0.054(2) Uani 1 d . .
O9A O 0.10180(15) 1.0654(4) 0.0218(3) 0.057(2) Uani 1 d . .
O10A O 0.11631(14) 1.0016(4) -0.0261(2) 0.0497(19) Uani 1 d . .
O11A O 0.13930(15) 1.0403(4) 0.1078(2) 0.054(2) Uani 1 d . .
O12A O 0.15682(14) 1.0109(4) 0.0564(3) 0.0509(19) Uani 1 d . .
O13A O 0.15944(15) 0.9453(4) -0.0208(2) 0.052(2) Uani 1 d . .
O14A O 0.19069(14) 0.8629(4) 0.0046(2) 0.0508(19) Uani 1 d . .
O15A O 0.12176(14) 0.8398(4) -0.0278(2) 0.053(2) Uani 1 d . .
O16A O 0.15146(14) 0.7569(4) -0.0270(2) 0.0460(18) Uani 1 d . .
O17A O 0.19639(13) 0.7011(5) 0.0072(2) 0.0497(19) Uani 1 d . .
O18A O 0.19128(14) 0.5773(4) 0.0304(2) 0.0467(18) Uani 1 d . .
O19A O 0.20673(13) 0.7890(4) 0.0895(2) 0.0433(17) Uani 1 d . .
O20A O 0.21473(12) 0.6610(4) 0.1129(2) 0.0397(16) Uani 1 d . .
O21A O 0.20498(14) 0.5044(4) 0.1139(2) 0.0445(18) Uani 1 d . .
O22A O 0.20537(14) 0.4821(4) 0.1862(2) 0.0506(19) Uani 1 d . .
O23A O 0.15661(13) 0.5320(4) 0.0644(2) 0.0405(17) Uani 1 d . .
O24A O 0.15692(13) 0.4699(4) 0.1292(2) 0.0425(17) Uani 1 d . .
O25A O 0.17222(13) 0.4454(4) 0.2228(2) 0.0447(18) Uani 1 d . .
O26A O 0.14161(14) 0.4690(4) 0.2463(2) 0.0485(19) Uani 1 d . .
O27A O 0.19481(13) 0.5944(4) 0.2400(2) 0.0453(18) Uani 1 d . .
O28A O 0.17117(15) 0.6092(4) 0.2810(2) 0.0497(19) Uani 1 d . .
O29A O 0.12717(15) 0.5943(5) 0.2930(2) 0.057(2) Uani 1 d . .
O30A O 0.11294(16) 0.7163(5) 0.2962(2) 0.059(2) Uani 1 d . .
O31A O 0.10380(14) 0.5679(4) 0.1924(2) 0.0482(18) Uani 1 d . .
O32A O 0.08320(13) 0.6740(4) 0.2018(2) 0.0508(19) Uani 1 d . .
O1B O 0.02185(15) 0.4169(5) -0.0111(3) 0.064(2) Uani 1 d . .
O2B O -0.01074(17) 0.4171(5) 0.0363(3) 0.068(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/srep07423 2014
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
O1A C1A O2A 127.6(12) . .
O1A C1A C2A 118.3(13) . .
O2A C1A C2A 114.0(14) . .
C4A C2A C5A 117(3) . .
C4A C2A C1A 111.4(17) . .
C5A C2A C1A 110.6(16) . .
C4A C2A C3A 106(3) . .
C5A C2A C3A 106(2) . .
C1A C2A C3A 105.1(16) . .
O3A C6A O4A 127.0(11) . .
O3A C6A C7A 116.5(13) . .
O4A C6A C7A 116.4(12) . .
C10A C7A C8A 110.6(19) . .
C10A C7A C9A 115(2) . .
C8A C7A C9A 107.2(14) . .
C10A C7A C6A 109.3(13) . .
C8A C7A C6A 109.6(12) . .
C9A C7A C6A 105.5(14) . .
O6A C11A O5A 127.1(10) . .
O6A C11A C12A 116.9(11) . .
O5A C11A C12A 116.0(10) . .
C13A C12A C15A 112(2) . .
C13A C12A C14A 111(2) . .
C15A C12A C14A 103.3(17) . .
C13A C12A C11A 108.0(13) . .
C15A C12A C11A 113.0(12) . .
C14A C12A C11A 109.5(14) . .
O8A C16A O7A 127.5(12) . .
O8A C16A C17A 117.4(11) . .
O7A C16A C17A 115.1(12) . .
C19A C17A C20A 120.3(18) . .
C19A C17A C16A 114.1(13) . .
C20A C17A C16A 107.9(12) . .
C19A C17A C18A 105.2(14) . .
C20A C17A C18A 101.7(17) . .
C16A C17A C18A 105.9(13) . .
O10A C21A O9A 126.5(11) . .
O10A C21A C22A 118.3(10) . .
O9A C21A C22A 115.1(10) . .
C25A C22A C23A 111.2(14) . .
C25A C22A C24A 107.3(14) . .
C23A C22A C24A 112.0(12) . .
C25A C22A C21A 107.8(12) . .
C23A C22A C21A 111.4(11) . .
C24A C22A C21A 106.9(10) . .
O11A C26A O12A 124.8(11) . .
O11A C26A C27A 118.3(11) . .
O12A C26A C27A 116.8(11) . .
C30A C27A C26A 112.5(12) . .
C30A C27A C29A 114.5(15) . .
C26A C27A C29A 108.7(13) . .
C30A C27A C28A 112.0(16) . .
C26A C27A C28A 107.8(11) . .
C29A C27A C28A 100.5(14) . .
O13A C31A O14A 124.8(10) . .
O13A C31A C32A 119.1(11) . .
O14A C31A C32A 116.1(11) . .
C35A C32A C33A 110.0(10) . .
C35A C32A C31A 107.9(10) . .
C33A C32A C31A 110.1(11) . .
C35A C32A C34A 112.0(12) . .
C33A C32A C34A 109.6(11) . .
C31A C32A C34A 107.1(10) . .
O15A C36A O16A 125.9(11) . .
O15A C36A C37A 117.0(11) . .
O16A C36A C37A 117.1(10) . .
C38A C37A C39A 111.7(14) . .
C38A C37A C36A 111.6(11) . .
C39A C37A C36A 106.6(12) . .
C38A C37A C40A 108.9(15) . .
C39A C37A C40A 109.9(15) . .
C36A C37A C40A 108.0(12) . .
O18A C41A O17A 124.6(9) . .
O18A C41A C42A 119.7(10) . .
O17A C41A C42A 115.6(10) . .
C44A C42A C41A 109.6(12) . .
C44A C42A C45A 115.2(14) . .
C41A C42A C45A 111.7(10) . .
C44A C42A C43A 101.7(16) . .
C41A C42A C43A 108.5(12) . .
C45A C42A C43A 109.5(13) . .
O20A C46A O19A 124.1(10) . .
O20A C46A C47A 118.1(9) . .
O19A C46A C47A 117.9(10) . .
C46A C47A C49A 112.7(10) . .
C46A C47A C50A 105.5(9) . .
C49A C47A C50A 110.1(10) . .
C46A C47A C48A 108.0(9) . .
C49A C47A C48A 111.1(10) . .
C50A C47A C48A 109.2(10) . .
O22A C51A O21A 123.4(9) . .
O22A C51A C52A 118.4(10) . .
O21A C51A C52A 118.2(10) . .
C55A C52A C53A 111.5(19) . .
C55A C52A C51A 112.8(11) . .
C53A C52A C51A 108.4(11) . .
C55A C52A C54A 110.1(18) . .
C53A C52A C54A 108(2) . .
C51A C52A C54A 105.6(13) . .
O24A C56A O23A 122.7(9) . .
O24A C56A C57A 117.4(10) . .
O23A C56A C57A 119.9(9) . .
C59A C57A C56A 106.9(13) . .
C59A C57A C58A 114.8(15) . .
C56A C57A C58A 113.3(10) . .
C59A C57A C60A 109.4(18) . .
C56A C57A C60A 108.5(11) . .
C58A C57A C60A 103.8(13) . .
O26A C61A O25A 126.5(9) . .
O26A C61A C62A 117.8(10) . .
O25A C61A C62A 115.7(10) . .
C65A C62A C64A 118(2) . .
C65A C62A C63A 104.4(16) . .
C64A C62A C63A 109.9(18) . .
C65A C62A C61A 106.5(10) . .
C64A C62A C61A 108.3(11) . .
C63A C62A C61A 110.1(11) . .
O28A C66A O27A 125.9(10) . .
O28A C66A C67A 116.3(10) . .
O27A C66A C67A 117.8(10) . .
C70A C67A C68A 115.5(17) . .
C70A C67A C69A 107.2(16) . .
C68A C67A C69A 107.0(14) . .
C70A C67A C66A 108.0(12) . .
C68A C67A C66A 107.9(10) . .
C69A C67A C66A 111.1(10) . .
O29A C71A O30A 125.6(9) . .
O29A C71A C72A 119.0(12) . .
O30A C71A C72A 115.3(11) . .
C73A C72A C74A 115(2) . .
C73A C72A C71A 109.2(14) . .
C74A C72A C71A 108.0(12) . .
C73A C72A C75A 108.2(15) . .
C74A C72A C75A 110(2) . .
C71A C72A C75A 106.4(16) . .
O31A C76A O32A 127.5(10) . .
O31A C76A C77A 116.4(9) . .
O32A C76A C77A 116.0(10) . .
C82A C77A C78A 118.0(10) . .
C82A C77A C76A 121.5(9) . .
C78A C77A C76A 120.4(10) . .
C79A C78A C77A 119.0(11) . .
N80A C79A C78A 123.5(11) . .
N80A C81A C82A 121.9(12) . .
C77A C82A C81A 120.4(10) . .
C91A C92A C93A 118.6(14) . .
N94A C93A C92A 120.1(11) . .
C96A C95A N94A 120.4(12) . .
C95A C96A C97A 121.9(15) . .
F3B C1B F1B 105.4(17) . .
F3B C1B F2B 109.2(15) . .
F1B C1B F2B 105.8(16) . .
F3B C1B C2B 112.8(15) . .
F1B C1B C2B 110.3(14) . .
F2B C1B C2B 112.8(17) . .
O1B C2B C3B 130.2(13) . .
O1B C2B C1B 110.8(15) . .
C3B C2B C1B 118.7(15) . .
C2B C3B C4B 124.0(14) . 5_565
O2B C4B C3B 124.6(15) . 5_565
O2B C4B C5B 115.9(15) . .
C3B C4B C5B 119.4(16) 5_565 .
F8A Cr1A O30A 92.9(3) . .
F8A Cr1A O32A 91.8(3) . .
O30A Cr1A O32A 95.0(3) . .
F8A Cr1A O3A 90.0(3) . .
O30A Cr1A O3A 90.4(3) . .
O32A Cr1A O3A 174.2(3) . .
F8A Cr1A F1A 86.5(2) . .
O30A Cr1A F1A 178.6(3) . .
O32A Cr1A F1A 86.3(3) . .
O3A Cr1A F1A 88.4(3) . .
F8A Cr1A O1A 178.0(3) . .
O30A Cr1A O1A 88.7(4) . .
O32A Cr1A O1A 87.1(3) . .
O3A Cr1A O1A 91.0(3) . .
F1A Cr1A O1A 91.9(3) . .
F1A Cr2A F2A 88.0(2) . .
F1A Cr2A O4A 92.1(3) . .
F2A Cr2A O4A 89.5(3) . .
F1A Cr2A O2A 91.7(3) . .
F2A Cr2A O2A 177.6(3) . .
O4A Cr2A O2A 92.8(4) . .
F1A Cr2A O5A 179.5(3) . .
F2A Cr2A O5A 92.5(3) . .
O4A Cr2A O5A 88.0(3) . .
O2A Cr2A O5A 87.9(3) . .
F1A Cr2A O7A 89.4(3) . .
F2A Cr2A O7A 89.8(3) . .
O4A Cr2A O7A 178.3(3) . .
O2A Cr2A O7A 87.9(4) . .
O5A Cr2A O7A 90.5(3) . .
F2A Cr3A F3A 88.1(2) . .
F2A Cr3A O6A 91.9(3) . .
F3A Cr3A O6A 179.5(4) . .
F2A Cr3A O8A 92.0(3) . .
F3A Cr3A O8A 88.1(3) . .
O6A Cr3A O8A 91.4(3) . .
F2A Cr3A O9A 179.0(3) . .
F3A Cr3A O9A 92.7(3) . .
O6A Cr3A O9A 87.2(3) . .
O8A Cr3A O9A 87.5(3) . .
F2A Cr3A O11A 89.0(3) . .
F3A Cr3A O11A 90.6(3) . .
O6A Cr3A O11A 89.9(3) . .
O8A Cr3A O11A 178.3(3) . .
O9A Cr3A O11A 91.5(3) . .
F4A Cr4A F3A 89.0(2) . .
F4A Cr4A O13A 91.5(3) . .
F3A Cr4A O13A 177.8(3) . .
F4A Cr4A O10A 179.1(3) . .
F3A Cr4A O10A 91.2(3) . .
O13A Cr4A O10A 88.3(3) . .
F4A Cr4A O12A 88.5(3) . .
F3A Cr4A O12A 91.6(3) . .
O13A Cr4A O12A 86.2(3) . .
O10A Cr4A O12A 92.3(3) . .
F4A Cr4A O15A 90.9(3) . .
F3A Cr4A O15A 89.8(3) . .
O13A Cr4A O15A 92.3(3) . .
O10A Cr4A O15A 88.3(3) . .
O12A Cr4A O15A 178.4(3) . .
F4A Cr5A F5A 88.4(2) . .
F4A Cr5A O14A 90.2(3) . .
F5A Cr5A O14A 177.6(3) . .
F4A Cr5A O17A 178.5(3) . .
F5A Cr5A O17A 93.0(3) . .
O14A Cr5A O17A 88.4(3) . .
F4A Cr5A O16A 92.7(3) . .
F5A Cr5A O16A 89.4(3) . .
O14A Cr5A O16A 92.5(3) . .
O17A Cr5A O16A 86.7(3) . .
F4A Cr5A O19A 90.2(3) . .
F5A Cr5A O19A 90.2(3) . .
O14A Cr5A O19A 87.9(3) . .
O17A Cr5A O19A 90.5(3) . .
O16A Cr5A O19A 177.2(3) . .
F5A Cr6A F6A 89.4(2) . .
F5A Cr6A O21A 176.9(3) . .
F6A Cr6A O21A 93.2(2) . .
F5A Cr6A O23A 89.7(3) . .
F6A Cr6A O23A 90.9(2) . .
O21A Cr6A O23A 92.0(3) . .
F5A Cr6A O18A 90.2(3) . .
F6A Cr6A O18A 179.3(3) . .
O21A Cr6A O18A 87.2(3) . .
O23A Cr6A O18A 89.6(3) . .
F5A Cr6A O20A 91.5(3) . .
F6A Cr6A O20A 88.8(2) . .
O21A Cr6A O20A 86.9(3) . .
O23A Cr6A O20A 178.8(3) . .
O18A Cr6A O20A 90.7(3) . .
F7A Cr7A O25A 95.3(3) . .
F7A Cr7A F6A 87.3(2) . .
O25A Cr7A F6A 176.6(3) . .
F7A Cr7A O27A 92.4(3) . .
O25A Cr7A O27A 92.1(3) . .
F6A Cr7A O27A 90.0(2) . .
F7A Cr7A O22A 177.6(3) . .
O25A Cr7A O22A 87.1(3) . .
F6A Cr7A O22A 90.4(3) . .
O27A Cr7A O22A 87.8(3) . .
F7A Cr7A O24A 89.2(3) . .
O25A Cr7A O24A 87.6(3) . .
F6A Cr7A O24A 90.2(2) . .
O27A Cr7A O24A 178.4(3) . .
O22A Cr7A O24A 90.6(3) . .
O29A Cr8A F8A 92.1(3) . .
O29A Cr8A O26A 90.6(3) . .
F8A Cr8A O26A 176.4(3) . .
O29A Cr8A F7A 177.7(3) . .
F8A Cr8A F7A 85.6(2) . .
O26A Cr8A F7A 91.6(2) . .
O29A Cr8A O31A 94.1(3) . .
F8A Cr8A O31A 88.8(3) . .
O26A Cr8A O31A 88.7(3) . .
F7A Cr8A O31A 86.4(3) . .
O29A Cr8A O28A 88.9(3) . .
F8A Cr8A O28A 90.7(3) . .
O26A Cr8A O28A 91.6(3) . .
F7A Cr8A O28A 90.6(3) . .
O31A Cr8A O28A 177.0(3) . .
Cr2A F1A Cr1A 122.4(3) . .
Cr3A F2A Cr2A 123.0(3) . .
Cr4A F3A Cr3A 123.2(3) . .
Cr5A F4A Cr4A 123.3(3) . .
Cr6A F5A Cr5A 123.5(3) . .
Cr6A F6A Cr7A 123.1(3) . .
Cr7A F7A Cr8A 120.6(3) . .
C81A N80A C79A 117.3(10) . .
C81A N80A Ni1B 120.8(9) . .
C79A N80A Ni1B 121.9(8) . .
C93A N94A C95A 123.9(11) . .
O2B Ni1B O2B 180.0(5) . 5_565
O2B Ni1B O1B 88.9(4) . .
O2B Ni1B O1B 91.1(4) 5_565 .
O2B Ni1B O1B 91.1(4) . 5_565
O2B Ni1B O1B 88.9(4) 5_565 5_565
O1B Ni1B O1B 180 . 5_565
O2B Ni1B N80A 90.4(4) . 5_565
O2B Ni1B N80A 89.6(4) 5_565 5_565
O1B Ni1B N80A 90.3(3) . 5_565
O1B Ni1B N80A 89.7(3) 5_565 5_565
O2B Ni1B N80A 89.6(4) . .
O2B Ni1B N80A 90.4(4) 5_565 .
O1B Ni1B N80A 89.7(3) . .
O1B Ni1B N80A 90.3(3) 5_565 .
N80A Ni1B N80A 180 5_565 .
C1A O1A Cr1A 133.5(8) . .
C1A O2A Cr2A 128.3(9) . .
C6A O3A Cr1A 128.8(8) . .
C6A O4A Cr2A 133.8(7) . .
C11A O5A Cr2A 134.7(7) . .
C11A O6A Cr3A 127.3(7) . .
C16A O7A Cr2A 126.6(8) . .
C16A O8A Cr3A 135.0(7) . .
C21A O9A Cr3A 133.2(7) . .
C21A O10A Cr4A 130.9(7) . .
C26A O11A Cr3A 129.7(7) . .
C26A O12A Cr4A 136.1(7) . .
C31A O13A Cr4A 134.2(7) . .
C31A O14A Cr5A 129.8(8) . .
C36A O15A Cr4A 128.7(8) . .
C36A O16A Cr5A 134.4(7) . .
C41A O17A Cr5A 133.6(7) . .
C41A O18A Cr6A 130.2(7) . .
C46A O19A Cr5A 127.6(7) . .
C46A O20A Cr6A 136.8(7) . .
C51A O21A Cr6A 136.0(7) . .
C51A O22A Cr7A 130.9(7) . .
C56A O23A Cr6A 129.3(6) . .
C56A O24A Cr7A 138.0(7) . .
C61A O25A Cr7A 135.0(7) . .
C61A O26A Cr8A 130.1(7) . .
C66A O27A Cr7A 130.3(7) . .
C66A O28A Cr8A 135.5(7) . .
C71A O29A Cr8A 135.1(7) . .
C71A O30A Cr1A 131.5(7) . .
C76A O31A Cr8A 130.1(7) . .
C76A O32A Cr1A 133.1(7) . .
C2B O1B Ni1B 122.4(9) . .
C4B O2B Ni1B 126.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.217(16) .
C1A O2A 1.267(15) .
C1A C2A 1.54(2) .
C2A C4A 1.29(3) .
C2A C5A 1.49(3) .
C2A C3A 1.56(3) .
C6A O3A 1.246(14) .
C6A O4A 1.274(15) .
C6A C7A 1.557(18) .
C7A C10A 1.45(2) .
C7A C8A 1.50(2) .
C7A C9A 1.54(2) .
C11A O6A 1.245(13) .
C11A O5A 1.253(13) .
C11A C12A 1.535(16) .
C12A C13A 1.43(3) .
C12A C15A 1.45(2) .
C12A C14A 1.51(3) .
C16A O8A 1.247(14) .
C16A O7A 1.256(14) .
C16A C17A 1.534(19) .
C17A C19A 1.42(2) .
C17A C20A 1.44(2) .
C17A C18A 1.64(2) .
C21A O10A 1.219(13) .
C21A O9A 1.275(12) .
C21A C22A 1.541(17) .
C22A C25A 1.49(2) .
C22A C23A 1.506(18) .
C22A C24A 1.522(18) .
C26A O11A 1.263(14) .
C26A O12A 1.265(13) .
C26A C27A 1.502(18) .
C27A C30A 1.45(2) .
C27A C29A 1.57(2) .
C27A C28A 1.58(2) .
C31A O13A 1.249(14) .
C31A O14A 1.262(13) .
C31A C32A 1.537(16) .
C32A C35A 1.500(17) .
C32A C33A 1.515(17) .
C32A C34A 1.54(2) .
C36A O15A 1.261(12) .
C36A O16A 1.264(13) .
C36A C37A 1.512(16) .
C37A C38A 1.50(2) .
C37A C39A 1.50(2) .
C37A C40A 1.51(2) .
C41A O18A 1.246(12) .
C41A O17A 1.283(13) .
C41A C42A 1.486(15) .
C42A C44A 1.46(2) .
C42A C45A 1.491(17) .
C42A C43A 1.55(2) .
C46A O20A 1.267(12) .
C46A O19A 1.275(12) .
C46A C47A 1.509(15) .
C47A C49A 1.516(15) .
C47A C50A 1.520(16) .
C47A C48A 1.540(15) .
C51A O22A 1.265(12) .
C51A O21A 1.277(12) .
C51A C52A 1.472(16) .
C52A C55A 1.455(19) .
C52A C53A 1.46(2) .
C52A C54A 1.59(2) .
C56A O24A 1.261(11) .
C56A O23A 1.283(12) .
C56A C57A 1.473(15) .
C57A C59A 1.41(2) .
C57A C58A 1.503(18) .
C57A C60A 1.51(2) .
C61A O26A 1.226(12) .
C61A O25A 1.281(12) .
C61A C62A 1.523(15) .
C62A C65A 1.49(2) .
C62A C64A 1.503(19) .
C62A C63A 1.51(2) .
C66A O28A 1.245(13) .
C66A O27A 1.249(12) .
C66A C67A 1.527(16) .
C67A C70A 1.48(2) .
C67A C68A 1.494(18) .
C67A C69A 1.499(19) .
C71A O29A 1.222(13) .
C71A O30A 1.273(14) .
C71A C72A 1.538(18) .
C72A C73A 1.47(2) .
C72A C74A 1.49(2) .
C72A C75A 1.56(3) .
C76A O31A 1.233(12) .
C76A O32A 1.260(12) .
C76A C77A 1.495(15) .
C77A C82A 1.370(15) .
C77A C78A 1.393(15) .
C78A C79A 1.364(17) .
C79A N80A 1.349(15) .
C81A N80A 1.349(14) .
C81A C82A 1.378(16) .
C91A C92A 1.42(2) .
C92A C93A 1.46(2) .
C93A N94A 1.415(15) .
C95A C96A 1.40(2) .
C95A N94A 1.443(16) .
C96A C97A 1.47(2) .
C1B F3B 1.31(2) .
C1B F1B 1.333(19) .
C1B F2B 1.33(2) .
C1B C2B 1.52(2) .
C2B O1B 1.265(17) .
C2B C3B 1.36(2) .
C3B C4B 1.44(2) 5_565
C4B O2B 1.238(18) .
C4B C3B 1.44(2) 5_565
C4B C5B 1.57(2) .
Cr1A F8A 1.910(6) .
Cr1A O30A 1.939(8) .
Cr1A O32A 1.973(7) .
Cr1A O3A 1.983(8) .
Cr1A F1A 1.986(5) .
Cr1A O1A 1.988(9) .
Cr2A F1A 1.906(6) .
Cr2A F2A 1.933(6) .
Cr2A O4A 1.936(8) .
Cr2A O2A 1.944(9) .
Cr2A O5A 1.961(8) .
Cr2A O7A 1.982(8) .
Cr3A F2A 1.907(6) .
Cr3A F3A 1.922(5) .
Cr3A O6A 1.944(7) .
Cr3A O8A 1.948(9) .
Cr3A O9A 1.953(7) .
Cr3A O11A 1.973(9) .
Cr4A F4A 1.916(5) .
Cr4A F3A 1.918(6) .
Cr4A O13A 1.940(7) .
Cr4A O10A 1.943(7) .
Cr4A O12A 1.952(8) .
Cr4A O15A 1.957(8) .
Cr5A F4A 1.911(5) .
Cr5A F5A 1.923(5) .
Cr5A O14A 1.944(7) .
Cr5A O17A 1.946(7) .
Cr5A O16A 1.961(7) .
Cr5A O19A 1.975(7) .
Cr6A F5A 1.914(5) .
Cr6A F6A 1.921(5) .
Cr6A O21A 1.930(7) .
Cr6A O23A 1.948(7) .
Cr6A O18A 1.950(6) .
Cr6A O20A 1.959(7) .
Cr7A F7A 1.901(6) .
Cr7A O25A 1.926(7) .
Cr7A F6A 1.942(5) .
Cr7A O27A 1.944(7) .
Cr7A O22A 1.970(8) .
Cr7A O24A 1.983(7) .
Cr8A O29A 1.982(7) .
Cr8A F8A 2.005(5) .
Cr8A O26A 2.006(7) .
Cr8A F7A 2.008(5) .
Cr8A O31A 2.010(8) .
Cr8A O28A 2.027(8) .
N80A Ni1B 2.075(9) .
Ni1B O2B 2.018(9) .
Ni1B O2B 2.018(9) 5_565
Ni1B O1B 2.020(8) .
Ni1B O1B 2.020(8) 5_565
Ni1B N80A 2.075(9) 5_565
