#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037722.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_7037722
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            'C177 H320 Cr14 F16 N6 Ni3 O73'
_chemical_formula_weight         4904.45
_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             2014-03-07T15:26:20-00:00
_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                 110.742(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.324(4)
_cell_length_b                   16.5419(11)
_cell_length_c                   30.8177(12)
_cell_measurement_reflns_used    10616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.029
_cell_measurement_theta_min      1.757
_cell_volume                     28282(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.577
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0123169
_diffrn_orient_matrix_UB_12      -0.0036087
_diffrn_orient_matrix_UB_13      -0.0105774
_diffrn_orient_matrix_UB_21      0.0013489
_diffrn_orient_matrix_UB_22      -0.0062834
_diffrn_orient_matrix_UB_23      -0.0210414
_diffrn_orient_matrix_UB_31      0.0008315
_diffrn_orient_matrix_UB_32      -0.0410104
_diffrn_orient_matrix_UB_33      0.0041144
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_laue_measured_fraction_full 0.577
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58692
_diffrn_reflns_point_group_measured_fraction_full 0.577
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.41102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             10276.0
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         14768
_refine_ls_number_restraints     2110
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.137
_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)+(0.1434P)²+916.0526P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3487
_refine_ls_wR_factor_ref         0.3703
_reflns_number_gt                11710
_reflns_number_total             14816
_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               7037722
_audit_block_doi                 10.5517/cc127vpv
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
C1 C 0.4389(4) 0.8551(16) 0.4814(7) 0.108(6) Uani 1 d . .
C2 C 0.4607(4) 0.8673(18) 0.5285(7) 0.173(10) Uani 1 d . .
C3 C 0.4802(4) 0.9217(18) 0.5272(9) 0.179(12) Uani 1 d . .
H3A H 0.4872 0.9483 0.5566 0.269 Uiso 1 calc . .
H3B H 0.4737 0.9614 0.5033 0.269 Uiso 1 calc . .
H3C H 0.4924 0.8907 0.5208 0.269 Uiso 1 calc . .
C4 C 0.4714(7) 0.7843(18) 0.5419(13) 0.35(2) Uani 1 d . .
H4A H 0.4885 0.7891 0.5586 0.523 Uiso 1 calc . .
H4B H 0.4688 0.7527 0.5144 0.523 Uiso 1 calc . .
H4C H 0.464 0.7582 0.5611 0.523 Uiso 1 calc . .
C5 C 0.4503(5) 0.894(3) 0.5636(10) 0.33(2) Uani 1 d . .
H5A H 0.4627 0.8937 0.5938 0.497 Uiso 1 calc . .
H5B H 0.4375 0.8585 0.5632 0.497 Uiso 1 calc . .
H5C H 0.4441 0.9482 0.5564 0.497 Uiso 1 calc . .
C6 C 0.3758(3) 0.9206(12) 0.4294(5) 0.074(4) Uani 1 d . .
C7 C 0.3571(3) 0.9751(11) 0.4384(6) 0.104(5) Uani 1 d . .
C8 C 0.3538(6) 1.0502(15) 0.4101(12) 0.243(15) Uani 1 d . .
H8A H 0.341 1.0424 0.3808 0.365 Uiso 1 calc . .
H8B H 0.3685 1.0621 0.4048 0.365 Uiso 1 calc . .
H8C H 0.3499 1.0943 0.4263 0.365 Uiso 1 calc . .
C9 C 0.3682(4) 0.9990(19) 0.4890(7) 0.203(13) Uani 1 d . .
H9A H 0.3663 1.0562 0.492 0.305 Uiso 1 calc . .
H9B H 0.385 0.9855 0.5004 0.305 Uiso 1 calc . .
H9C H 0.3602 0.9706 0.5066 0.305 Uiso 1 calc . .
C10 C 0.3332(3) 0.9354(12) 0.4301(7) 0.107(6) Uani 1 d . .
H10A H 0.3223 0.9738 0.4355 0.161 Uiso 1 calc . .
H10B H 0.3353 0.8906 0.451 0.161 Uiso 1 calc . .
H10C H 0.3267 0.9165 0.3987 0.161 Uiso 1 calc . .
C11 C 0.3808(4) 0.6398(12) 0.4900(5) 0.082(5) Uani 1 d . .
C12 C 0.3777(4) 0.6188(12) 0.5361(6) 0.124(7) Uani 1 d . .
C13 C 0.4015(4) 0.633(2) 0.5726(7) 0.212(14) Uani 1 d . .
H13A H 0.412 0.5884 0.5731 0.317 Uiso 1 calc . .
H13B H 0.3996 0.6367 0.6022 0.317 Uiso 1 calc . .
H13C H 0.4083 0.682 0.5663 0.317 Uiso 1 calc . .
C14 C 0.3608(5) 0.6788(17) 0.5459(9) 0.206(13) Uani 1 d . .
H14A H 0.3582 0.6634 0.5738 0.31 Uiso 1 calc . .
H14B H 0.3457 0.6791 0.5204 0.31 Uiso 1 calc . .
H14C H 0.3678 0.7318 0.5497 0.31 Uiso 1 calc . .
C15 C 0.3676(6) 0.5362(14) 0.5361(8) 0.223(15) Uani 1 d . .
H15A H 0.3794 0.4964 0.5364 0.335 Uiso 1 calc . .
H15B H 0.3535 0.5293 0.5088 0.335 Uiso 1 calc . .
H15C H 0.3633 0.5297 0.5632 0.335 Uiso 1 calc . .
C16 C 0.4176(3) 0.6030(12) 0.4171(6) 0.075(4) Uani 1 d . .
C17 C 0.4410(3) 0.5660(12) 0.4206(6) 0.105(5) Uani 1 d . .
C18 C 0.4373(4) 0.4844(14) 0.3987(10) 0.192(13) Uani 1 d . .
H18A H 0.4284 0.4512 0.4125 0.288 Uiso 1 calc . .
H18B H 0.4527 0.4598 0.4034 0.288 Uiso 1 calc . .
H18C H 0.4285 0.4895 0.366 0.288 Uiso 1 calc . .
C19 C 0.4569(5) 0.5565(19) 0.4706(7) 0.188(12) Uani 1 d . .
H19A H 0.4619 0.6088 0.4841 0.283 Uiso 1 calc . .
H19B H 0.4709 0.5251 0.4725 0.283 Uiso 1 calc . .
H19C H 0.4482 0.5294 0.4872 0.283 Uiso 1 calc . .
C20 C 0.4535(4) 0.6213(16) 0.3973(10) 0.177(11) Uani 1 d . .
H20A H 0.4437 0.6683 0.3857 0.265 Uiso 1 calc . .
H20B H 0.4559 0.5934 0.372 0.265 Uiso 1 calc . .
H20C H 0.4688 0.6375 0.4193 0.265 Uiso 1 calc . .
C21 C 0.3459(3) 0.4210(10) 0.3689(5) 0.063(4) Uani 1 d . .
C22 C 0.3472(3) 0.3328(9) 0.3847(5) 0.076(4) Uani 1 d . .
C23 C 0.3608(5) 0.3242(14) 0.4353(5) 0.172(12) Uani 1 d . .
H23A H 0.3521 0.3504 0.4524 0.259 Uiso 1 calc . .
H23B H 0.3764 0.3487 0.443 0.259 Uiso 1 calc . .
H23C H 0.3627 0.2679 0.4434 0.259 Uiso 1 calc . .
C24 C 0.3226(3) 0.2950(15) 0.3702(9) 0.168(11) Uani 1 d . .
H24A H 0.324 0.2411 0.3824 0.252 Uiso 1 calc . .
H24B H 0.3158 0.2931 0.3369 0.252 Uiso 1 calc . .
H24C H 0.3125 0.3266 0.3819 0.252 Uiso 1 calc . .
C25 C 0.3609(5) 0.2897(14) 0.3585(8) 0.153(9) Uani 1 d . .
H25A H 0.3779 0.2976 0.3743 0.229 Uiso 1 calc . .
H25B H 0.3563 0.3112 0.3277 0.229 Uiso 1 calc . .
H25C H 0.3573 0.233 0.357 0.229 Uiso 1 calc . .
C26 C 0.3110(3) 0.6069(8) 0.3586(5) 0.055(3) Uani 1 d . .
C27 C 0.2903(3) 0.6297(8) 0.3731(4) 0.065(4) Uani 1 d . .
C28 C 0.2677(3) 0.6434(12) 0.3324(5) 0.092(5) Uani 1 d . .
H28A H 0.2693 0.692 0.3167 0.138 Uiso 1 calc . .
H28B H 0.2544 0.6486 0.3428 0.138 Uiso 1 calc . .
H28C H 0.265 0.5984 0.3115 0.138 Uiso 1 calc . .
C29 C 0.2864(4) 0.5594(11) 0.4013(7) 0.128(8) Uani 1 d . .
H29A H 0.2815 0.5126 0.3818 0.191 Uiso 1 calc . .
H29B H 0.2741 0.5732 0.4135 0.191 Uiso 1 calc . .
H29C H 0.3012 0.5479 0.4264 0.191 Uiso 1 calc . .
C30 C 0.2969(4) 0.7044(11) 0.4027(7) 0.120(7) Uani 1 d . .
H30A H 0.3113 0.6943 0.429 0.18 Uiso 1 calc . .
H30B H 0.284 0.7182 0.4133 0.18 Uiso 1 calc . .
H30C H 0.2997 0.7482 0.3848 0.18 Uiso 1 calc . .
C31 C 0.2871(3) 0.4676(10) 0.2025(5) 0.062(4) Uani 1 d . .
C32 C 0.2652(3) 0.4138(9) 0.1832(5) 0.079(4) Uani 1 d . .
C33 C 0.2443(4) 0.4644(13) 0.1557(10) 0.195(13) Uani 1 d . .
H33A H 0.2296 0.4357 0.1515 0.293 Uiso 1 calc . .
H33B H 0.2454 0.476 0.126 0.293 Uiso 1 calc . .
H33C H 0.2444 0.514 0.172 0.293 Uiso 1 calc . .
C34 C 0.2693(5) 0.3558(15) 0.1483(9) 0.181(12) Uani 1 d . .
H34A H 0.2708 0.386 0.1229 0.272 Uiso 1 calc . .
H34B H 0.256 0.3192 0.1371 0.272 Uiso 1 calc . .
H34C H 0.2839 0.3257 0.1632 0.272 Uiso 1 calc . .
C35 C 0.2601(5) 0.3608(14) 0.2180(7) 0.165(12) Uani 1 d . .
H35A H 0.2577 0.3936 0.2416 0.248 Uiso 1 calc . .
H35B H 0.2735 0.3252 0.2318 0.248 Uiso 1 calc . .
H35C H 0.2459 0.3294 0.2028 0.248 Uiso 1 calc . .
C36 C 0.3512(3) 0.4747(10) 0.2218(5) 0.058(3) Uani 1 d . .
C37 C 0.3689(3) 0.4150(10) 0.2159(5) 0.087(5) Uani 1 d . .
C38 C 0.3869(4) 0.3912(18) 0.2618(6) 0.190(12) Uani 1 d . .
H38A H 0.3949 0.4385 0.278 0.284 Uiso 1 calc . .
H38B H 0.3986 0.3552 0.2571 0.284 Uiso 1 calc . .
H38C H 0.3789 0.3643 0.2798 0.284 Uiso 1 calc . .
C39 C 0.3548(5) 0.3399(14) 0.1946(12) 0.233(15) Uani 1 d . .
H39A H 0.3394 0.3412 0.1982 0.349 Uiso 1 calc . .
H39B H 0.3635 0.2929 0.2098 0.349 Uiso 1 calc . .
H39C H 0.3525 0.3379 0.1622 0.349 Uiso 1 calc . .
C40 C 0.3820(3) 0.4442(12) 0.1846(6) 0.110(7) Uani 1 d . .
H40A H 0.371 0.4736 0.159 0.164 Uiso 1 calc . .
H40B H 0.3882 0.3986 0.1732 0.164 Uiso 1 calc . .
H40C H 0.3951 0.4789 0.2019 0.164 Uiso 1 calc . .
C41 C 0.3025(2) 0.6329(11) 0.0776(5) 0.057(3) Uani 1 d . .
C42 C 0.2924(3) 0.6016(10) 0.0281(5) 0.085(5) Uani 1 d . .
C43 C 0.2875(3) 0.5132(9) 0.0263(5) 0.089(5) Uani 1 d . .
H43A H 0.2818 0.4954 -0.0054 0.134 Uiso 1 calc . .
H43B H 0.2756 0.5022 0.0399 0.134 Uiso 1 calc . .
H43C H 0.3021 0.485 0.0433 0.134 Uiso 1 calc . .
C44 C 0.2688(3) 0.6468(11) 0.0034(6) 0.112(6) Uani 1 d . .
H44A H 0.2603 0.6211 -0.0257 0.168 Uiso 1 calc . .
H44B H 0.2723 0.7018 -0.0019 0.168 Uiso 1 calc . .
H44C H 0.259 0.646 0.0224 0.168 Uiso 1 calc . .
C45 C 0.3094(4) 0.6247(14) 0.0037(7) 0.139(9) Uani 1 d . .
H45A H 0.3236 0.5917 0.0149 0.209 Uiso 1 calc . .
H45B H 0.3138 0.6805 0.0097 0.209 Uiso 1 calc . .
H45C H 0.3016 0.6167 -0.0291 0.209 Uiso 1 calc . .
C46 C 0.2795(3) 0.7334(9) 0.1573(4) 0.049(3) Uani 1 d . .
C47 C 0.2537(2) 0.7560(7) 0.1545(4) 0.053(3) Uani 1 d . .
C48 C 0.2500(3) 0.8455(7) 0.1547(5) 0.068(4) Uani 1 d . .
H48A H 0.254 0.8698 0.1301 0.101 Uiso 1 calc . .
H48B H 0.2601 0.8675 0.1839 0.101 Uiso 1 calc . .
H48C H 0.2334 0.8566 0.1502 0.101 Uiso 1 calc . .
C49 C 0.2493(3) 0.7190(10) 0.1964(5) 0.072(4) Uani 1 d . .
H49A H 0.2595 0.7452 0.2242 0.108 Uiso 1 calc . .
H49B H 0.253 0.6623 0.198 0.108 Uiso 1 calc . .
H49C H 0.2328 0.7264 0.1931 0.108 Uiso 1 calc . .
C50 C 0.2363(2) 0.7180(10) 0.1106(5) 0.073(4) Uani 1 d . .
H50A H 0.22 0.7315 0.1075 0.11 Uiso 1 calc . .
H50B H 0.2382 0.6603 0.1123 0.11 Uiso 1 calc . .
H50C H 0.2396 0.7381 0.0842 0.11 Uiso 1 calc . .
C51 C 0.3181(3) 0.9352(11) 0.0861(5) 0.066(4) Uani 1 d . .
C52 C 0.3034(3) 0.9898(9) 0.0460(5) 0.080(4) Uani 1 d . .
C53 C 0.2811(3) 1.0138(13) 0.0549(7) 0.112(6) Uani 1 d . .
H53A H 0.2855 1.0451 0.0829 0.169 Uiso 1 calc . .
H53B H 0.2726 0.9662 0.0582 0.169 Uiso 1 calc . .
H53C H 0.2709 1.0455 0.0294 0.169 Uiso 1 calc . .
C54 C 0.2963(4) 0.9416(11) 0.0012(5) 0.120(7) Uani 1 d . .
H54A H 0.2876 0.9758 -0.0244 0.18 Uiso 1 calc . .
H54B H 0.2862 0.897 0.0029 0.18 Uiso 1 calc . .
H54C H 0.3105 0.9214 -0.0031 0.18 Uiso 1 calc . .
C55 C 0.3179(3) 1.0623(10) 0.0429(6) 0.102(6) Uani 1 d . .
H55A H 0.3152 1.1052 0.0616 0.152 Uiso 1 calc . .
H55B H 0.313 1.0798 0.0112 0.152 Uiso 1 calc . .
H55C H 0.3347 1.0485 0.0539 0.152 Uiso 1 calc . .
C56 C 0.3705(3) 0.7909(10) 0.1269(5) 0.063(4) Uani 1 d . .
C57 C 0.3876(2) 0.7498(10) 0.1080(5) 0.078(4) Uani 1 d . .
C58 C 0.3836(4) 0.6603(10) 0.1061(9) 0.144(8) Uani 1 d . .
H58A H 0.3873 0.6398 0.1369 0.215 Uiso 1 calc . .
H58B H 0.394 0.635 0.0921 0.215 Uiso 1 calc . .
H58C H 0.3671 0.6488 0.0879 0.215 Uiso 1 calc . .
C59 C 0.3812(3) 0.7799(16) 0.0589(5) 0.140(9) Uani 1 d . .
H59A H 0.3856 0.8358 0.0594 0.21 Uiso 1 calc . .
H59B H 0.3642 0.7742 0.0428 0.21 Uiso 1 calc . .
H59C H 0.3897 0.7489 0.0434 0.21 Uiso 1 calc . .
C60 C 0.4134(2) 0.7716(12) 0.1361(6) 0.093(5) Uani 1 d . .
H60A H 0.4146 0.829 0.1408 0.14 Uiso 1 calc . .
H60B H 0.4237 0.7549 0.1198 0.14 Uiso 1 calc . .
H60C H 0.4182 0.7448 0.1656 0.14 Uiso 1 calc . .
C61 C 0.3954(3) 1.0638(11) 0.1883(6) 0.076(4) Uani 1 d . .
C62 C 0.4091(3) 1.1164(10) 0.1664(6) 0.094(5) Uani 1 d . .
C63 C 0.3965(5) 1.1188(16) 0.1154(6) 0.190(13) Uani 1 d . .
H63A H 0.3976 1.0668 0.1025 0.286 Uiso 1 calc . .
H63B H 0.4039 1.1588 0.1022 0.286 Uiso 1 calc . .
H63C H 0.3798 1.1323 0.1086 0.286 Uiso 1 calc . .
C64 C 0.4338(4) 1.0807(15) 0.1762(9) 0.162(10) Uani 1 d . .
H64A H 0.4324 1.0238 0.1695 0.243 Uiso 1 calc . .
H64B H 0.4435 1.0888 0.2083 0.243 Uiso 1 calc . .
H64C H 0.4414 1.1067 0.157 0.243 Uiso 1 calc . .
C65 C 0.4116(5) 1.1990(11) 0.1873(9) 0.174(11) Uani 1 d . .
H65A H 0.4236 1.2287 0.1797 0.261 Uiso 1 calc . .
H65B H 0.4164 1.1945 0.2204 0.261 Uiso 1 calc . .
H65C H 0.3964 1.2268 0.1752 0.261 Uiso 1 calc . .
C66 C 0.3425(3) 1.0493(10) 0.2311(7) 0.078(4) Uani 1 d . .
C67 C 0.3184(4) 1.0882(12) 0.2281(7) 0.119(6) Uani 1 d . .
C68 C 0.3209(5) 1.123(2) 0.2738(8) 0.243(17) Uani 1 d . .
H68A H 0.3057 1.1456 0.2725 0.365 Uiso 1 calc . .
H68B H 0.3329 1.1651 0.2815 0.365 Uiso 1 calc . .
H68C H 0.3257 1.0818 0.2971 0.365 Uiso 1 calc . .
C69 C 0.3132(6) 1.1554(15) 0.1923(11) 0.217(14) Uani 1 d . .
H69A H 0.3052 1.1992 0.2015 0.325 Uiso 1 calc . .
H69B H 0.3029 1.1351 0.1626 0.325 Uiso 1 calc . .
H69C H 0.328 1.1742 0.19 0.325 Uiso 1 calc . .
C70 C 0.2981(4) 1.0283(13) 0.2108(8) 0.136(8) Uani 1 d . .
H70A H 0.296 1.0012 0.2367 0.204 Uiso 1 calc . .
H70B H 0.3018 0.9893 0.1912 0.204 Uiso 1 calc . .
H70C H 0.2835 1.0561 0.1933 0.204 Uiso 1 calc . .
C71 C 0.4212(4) 1.0894(13) 0.3690(8) 0.094(5) Uani 1 d . .
C72 C 0.4320(4) 1.1691(12) 0.3926(7) 0.133(7) Uani 1 d . .
C73 C 0.4584(4) 1.1619(15) 0.4161(12) 0.234(16) Uani 1 d . .
H73A H 0.4663 1.1757 0.3947 0.351 Uiso 1 calc . .
H73B H 0.4624 1.1073 0.4266 0.351 Uiso 1 calc . .
H73C H 0.4637 1.198 0.4421 0.351 Uiso 1 calc . .
C74 C 0.4222(6) 1.1847(18) 0.4315(8) 0.209(13) Uani 1 d . .
H74A H 0.4229 1.1357 0.4486 0.314 Uiso 1 calc . .
H74B H 0.4058 1.2028 0.4184 0.314 Uiso 1 calc . .
H74C H 0.4318 1.2255 0.452 0.314 Uiso 1 calc . .
C75 C 0.4253(5) 1.2401(13) 0.3601(8) 0.155(9) Uani 1 d . .
H75A H 0.425 1.2882 0.3773 0.233 Uiso 1 calc . .
H75B H 0.4097 1.2313 0.337 0.233 Uiso 1 calc . .
H75C H 0.437 1.2461 0.3454 0.233 Uiso 1 calc . .
C76 C 0.4380(3) 0.9003(14) 0.3183(6) 0.087(4) Uani 1 d . .
C77 C 0.4547(3) 0.8462(13) 0.3022(6) 0.087(4) Uani 1 d . .
C78 C 0.4549(3) 0.8509(13) 0.2586(6) 0.088(5) Uani 1 d . .
H78 H 0.4457 0.8896 0.2379 0.106 Uiso 1 calc . .
C79 C 0.4690(3) 0.7972(15) 0.2453(7) 0.101(5) Uani 1 d . .
H79 H 0.4694 0.8019 0.2155 0.121 Uiso 1 calc . .
C81 C 0.4818(3) 0.7359(16) 0.3161(8) 0.112(6) Uani 1 d . .
H81 H 0.4912 0.697 0.3363 0.135 Uiso 1 calc . .
C82 C 0.4688(3) 0.7863(15) 0.3319(7) 0.106(6) Uani 1 d . .
H82 H 0.4691 0.7817 0.3622 0.128 Uiso 1 calc . .
C91 C 0.3095(3) 0.8457(12) 0.2958(7) 0.092(5) Uani 1 d . .
H91A H 0.3006 0.8468 0.263 0.138 Uiso 1 calc . .
H91B H 0.305 0.8913 0.3102 0.138 Uiso 1 calc . .
H91C H 0.3059 0.7967 0.3087 0.138 Uiso 1 calc . .
C92 C 0.3360(3) 0.8493(11) 0.3041(6) 0.076(4) Uani 1 d . .
H92A H 0.3394 0.8985 0.2904 0.091 Uiso 1 calc . .
H92B H 0.3448 0.8518 0.3373 0.091 Uiso 1 calc . .
C93 C 0.3448(3) 0.7787(9) 0.2845(5) 0.057(3) Uani 1 d . .
H93A H 0.3419 0.7298 0.2992 0.069 Uiso 1 calc . .
H93B H 0.3353 0.7749 0.2517 0.069 Uiso 1 calc . .
C95 C 0.3800(3) 0.7098(10) 0.2736(5) 0.068(4) Uani 1 d . .
H95A H 0.379 0.6631 0.2918 0.082 Uiso 1 calc . .
H95B H 0.3701 0.6993 0.2415 0.082 Uiso 1 calc . .
C96 C 0.4054(3) 0.7202(12) 0.2768(6) 0.085(5) Uani 1 d . .
H96A H 0.4154 0.7282 0.3091 0.102 Uiso 1 calc . .
H96B H 0.4065 0.7687 0.26 0.102 Uiso 1 calc . .
C97 C 0.4153(3) 0.6513(12) 0.2583(7) 0.098(6) Uani 1 d . .
H97A H 0.4142 0.6028 0.2746 0.147 Uiso 1 calc . .
H97B H 0.4318 0.6618 0.2624 0.147 Uiso 1 calc . .
H97C H 0.4061 0.6446 0.2259 0.147 Uiso 1 calc . .
C701 C 0.501(2) 0.016(3) 0.258(2) 0.21(2) Uiso 0.5 d A -1
H70D H 0.4965 -0.0318 0.2384 0.311 Uiso 0.5 calc A -1
H70E H 0.5164 0.0344 0.2586 0.311 Uiso 0.5 calc A -1
H70F H 0.4891 0.057 0.245 0.311 Uiso 0.5 calc A -1
C702 C 0.5021(9) -0.005(2) 0.3056(15) 0.20(3) Uiso 0.5 d A -1
C703 C 0.4865(11) 0.044(4) 0.325(2) 0.22(3) Uiso 0.5 d A -1
H70G H 0.4832 0.0956 0.3097 0.331 Uiso 0.5 calc A -1
H70H H 0.4948 0.0518 0.3576 0.331 Uiso 0.5 calc A -1
H70I H 0.4717 0.0159 0.3198 0.331 Uiso 0.5 calc A -1
Cr1 Cr 0.41508(5) 0.91951(17) 0.38859(8) 0.0812(8) Uani 0.5 d B 1
Ni1 Ni 0.41508(5) 0.91951(17) 0.38859(8) 0.0812(8) Uani 0.5 d B 2
Cr2 Cr 0.39565(5) 0.75856(17) 0.43487(8) 0.0721(8) Uani 1 d . .
Cr3 Cr 0.36525(5) 0.58617(15) 0.39144(7) 0.0603(7) Uani 1 d . .
Cr4 Cr 0.32570(4) 0.52744(14) 0.28582(7) 0.0508(7) Uani 1 d . .
Cr5 Cr 0.31448(4) 0.59619(14) 0.17635(7) 0.0491(6) Uani 1 d . .
Cr6 Cr 0.32100(4) 0.77960(15) 0.13301(7) 0.0549(7) Uani 1 d . .
Cr7 Cr 0.36024(4) 0.93347(15) 0.17499(8) 0.0603(7) Uani 1 d . .
Cr8 Cr 0.39377(5) 1.00692(15) 0.28164(8) 0.0759(8) Uani 0.5 d B 2
Ni8 Ni 0.39377(5) 1.00692(15) 0.28164(8) 0.0759(8) Uani 0.5 d B 1
F1 F 0.40306(15) 0.8058(5) 0.3850(3) 0.070(2) Uani 1 d . .
F2 F 0.37003(14) 0.7008(5) 0.3888(2) 0.064(2) Uani 1 d . .
F3 F 0.35482(14) 0.5818(5) 0.3244(2) 0.0565(19) Uani 1 d . .
F4 F 0.32061(13) 0.6126(4) 0.2413(2) 0.0518(18) Uani 1 d . .
F5 F 0.33303(13) 0.6907(5) 0.1758(2) 0.0525(18) Uani 1 d . .
F6 F 0.33840(14) 0.8519(5) 0.1825(2) 0.058(2) Uani 1 d . .
F7 F 0.38005(14) 0.9142(5) 0.2372(2) 0.063(2) Uani 1 d . .
F8 F 0.38945(15) 0.9348(5) 0.3291(3) 0.071(2) Uani 1 d . .
N80 N 0.4823(3) 0.7378(12) 0.2729(6) 0.107(5) Uani 1 d . .
N94 N 0.3701(2) 0.7823(8) 0.2904(4) 0.067(3) Uani 1 d . .
H94A H 0.3794 0.7898 0.3231 0.08 Uiso 1 calc . .
H94B H 0.3727 0.8296 0.2741 0.08 Uiso 1 calc . .
N101 N 0.5447(5) 0.600(2) 0.3280(7) 0.220(12) Uani 1 d . .
Ni1A Ni 0.5 0.6535(3) 0.25 0.1363(17) Uani 1 d . .
O1 O 0.4406(2) 0.8961(8) 0.4486(4) 0.092(3) Uani 1 d . .
O2 O 0.4217(2) 0.8127(8) 0.4828(3) 0.096(4) Uani 1 d . .
O3 O 0.3928(2) 0.9548(7) 0.4202(4) 0.084(3) Uani 1 d . .
O4 O 0.3729(2) 0.8469(7) 0.4325(3) 0.075(3) Uani 1 d . .
O5 O 0.3871(2) 0.7095(8) 0.4842(3) 0.087(3) Uani 1 d . .
O6 O 0.3749(2) 0.5858(7) 0.4585(3) 0.080(3) Uani 1 d . .
O7 O 0.41816(18) 0.6700(8) 0.4368(4) 0.081(3) Uani 1 d . .
O8 O 0.3983(2) 0.5657(7) 0.3944(4) 0.080(3) Uani 1 d . .
O9 O 0.3615(2) 0.4700(6) 0.3954(3) 0.074(3) Uani 1 d . .
O10 O 0.33032(18) 0.4392(6) 0.3298(3) 0.066(3) Uani 1 d . .
O11 O 0.33216(19) 0.6048(6) 0.3889(3) 0.064(2) Uani 1 d . .
O12 O 0.30684(17) 0.5869(6) 0.3160(3) 0.061(2) Uani 1 d . .
O13 O 0.29572(17) 0.4745(5) 0.2461(3) 0.058(2) Uani 1 d . .
O14 O 0.29489(16) 0.5009(5) 0.1747(3) 0.055(2) Uani 1 d . .
O15 O 0.34456(17) 0.4667(6) 0.2566(3) 0.057(2) Uani 1 d . .
O16 O 0.34354(17) 0.5307(6) 0.1913(3) 0.062(2) Uani 1 d . .
O17 O 0.30804(16) 0.5807(6) 0.1098(3) 0.055(2) Uani 1 d . .
O18 O 0.30312(17) 0.7073(7) 0.0826(3) 0.063(2) Uani 1 d . .
O19 O 0.28447(16) 0.6592(6) 0.1618(3) 0.054(2) Uani 1 d . .
O20 O 0.29256(17) 0.7880(6) 0.1520(3) 0.062(2) Uani 1 d . .
O21 O 0.30812(18) 0.8701(7) 0.0906(3) 0.069(3) Uani 1 d . .
O22 O 0.33907(19) 0.9555(6) 0.1103(3) 0.068(3) Uani 1 d . .
O23 O 0.34844(18) 0.7664(6) 0.1125(3) 0.064(3) Uani 1 d . .
O24 O 0.37779(18) 0.8496(7) 0.1549(4) 0.074(3) Uani 1 d . .
O25 O 0.3830(2) 1.0106(7) 0.1660(4) 0.080(3) Uani 1 d . .
O26 O 0.3998(2) 1.0750(7) 0.2319(4) 0.091(3) Uani 1 d . .
O27 O 0.34193(19) 1.0140(6) 0.1940(4) 0.074(3) Uani 1 d . .
O28 O 0.3602(2) 1.0475(7) 0.2675(4) 0.089(3) Uani 1 d . .
O29 O 0.4077(2) 1.0960(8) 0.3263(5) 0.109(4) Uani 1 d . .
O30 O 0.4275(2) 1.0296(8) 0.3949(4) 0.088(3) Uani 1 d . .
O31 O 0.4266(2) 0.9540(9) 0.2915(4) 0.093(3) Uani 1 d . .
O32 O 0.4371(2) 0.8811(8) 0.3577(4) 0.091(3) Uani 1 d . .
O51 O 0.4818(4) 0.5691(13) 0.2714(9) 0.210(9) Uani 1 d . .
O101 O 0.5268(3) 0.6498(14) 0.3128(6) 0.185(8) Uani 1 d . .
O102 O 0.5568(5) 0.597(2) 0.3726(9) 0.304(16) Uani 1 d . .
O103 O 0.5525(5) 0.561(2) 0.2997(11) 0.283(14) Uani 1 d . .
O701 O 0.5150(9) -0.059(3) 0.3281(18) 0.26(2) Uiso 0.5 d A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3146 0.5907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3437 1.0558 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
O1 C1 O2 129.2(18) . .
O1 C1 C2 113.7(19) . .
O2 C1 C2 116.7(18) . .
C3 C2 C5 111.5(18) . .
C3 C2 C4 107.4(18) . .
C5 C2 C4 108.6(18) . .
C3 C2 C1 116.4(19) . .
C5 C2 C1 107(2) . .
C4 C2 C1 105(2) . .
O4 C6 O3 126.7(17) . .
O4 C6 C7 115.8(16) . .
O3 C6 C7 117.5(17) . .
C8 C7 C10 110.3(17) . .
C8 C7 C9 107.6(17) . .
C10 C7 C9 109.2(14) . .
C8 C7 C6 109.6(17) . .
C10 C7 C6 114.5(15) . .
C9 C7 C6 105.1(16) . .
O5 C11 O6 123.9(15) . .
O5 C11 C12 118.7(16) . .
O6 C11 C12 117.1(17) . .
C13 C12 C15 114.7(17) . .
C13 C12 C14 105.5(16) . .
C15 C12 C14 107.7(17) . .
C13 C12 C11 106.0(17) . .
C15 C12 C11 112.8(16) . .
C14 C12 C11 109.9(17) . .
O7 C16 O8 123.9(16) . .
O7 C16 C17 117.6(17) . .
O8 C16 C17 118.5(18) . .
C16 C17 C18 110.8(17) . .
C16 C17 C19 110.4(17) . .
C18 C17 C19 107.9(16) . .
C16 C17 C20 108.6(16) . .
C18 C17 C20 110.7(17) . .
C19 C17 C20 108.5(16) . .
O10 C21 O9 125.0(14) . .
O10 C21 C22 117.7(15) . .
O9 C21 C22 117.1(14) . .
C23 C22 C24 112.4(14) . .
C23 C22 C25 108.6(15) . .
C24 C22 C25 107.1(15) . .
C23 C22 C21 111.8(15) . .
C24 C22 C21 111.6(14) . .
C25 C22 C21 104.9(13) . .
O11 C26 O12 121.8(13) . .
O11 C26 C27 119.2(12) . .
O12 C26 C27 119.0(13) . .
C28 C27 C26 111.9(11) . .
C28 C27 C30 110.5(13) . .
C26 C27 C30 108.8(13) . .
C28 C27 C29 109.0(13) . .
C26 C27 C29 106.6(12) . .
C30 C27 C29 110.0(13) . .
O14 C31 O13 125.8(14) . .
O14 C31 C32 118.0(12) . .
O13 C31 C32 116.2(13) . .
C33 C32 C35 113.6(16) . .
C33 C32 C31 108.6(14) . .
C35 C32 C31 115.2(14) . .
C33 C32 C34 105.3(15) . .
C35 C32 C34 105.0(14) . .
C31 C32 C34 108.5(14) . .
O15 C36 O16 124.0(13) . .
O15 C36 C37 118.1(14) . .
O16 C36 C37 117.8(12) . .
C38 C37 C36 111.0(14) . .
C38 C37 C39 107.1(16) . .
C36 C37 C39 106.9(14) . .
C38 C37 C40 109.3(14) . .
C36 C37 C40 114.0(13) . .
C39 C37 C40 108.3(15) . .
O18 C41 O17 126.3(13) . .
O18 C41 C42 116.5(14) . .
O17 C41 C42 117.1(15) . .
C43 C42 C45 112.7(14) . .
C43 C42 C41 112.0(13) . .
C45 C42 C41 108.5(13) . .
C43 C42 C44 109.5(13) . .
C45 C42 C44 106.4(13) . .
C41 C42 C44 107.5(13) . .
O20 C46 O19 126.4(14) . .
O20 C46 C47 117.9(13) . .
O19 C46 C47 115.5(11) . .
C48 C47 C50 110.9(11) . .
C48 C47 C49 108.8(11) . .
C50 C47 C49 108.8(11) . .
C48 C47 C46 112.5(11) . .
C50 C47 C46 107.3(10) . .
C49 C47 C46 108.4(10) . .
O22 C51 O21 124.8(14) . .
O22 C51 C52 119.0(14) . .
O21 C51 C52 116.1(14) . .
C53 C52 C55 111.3(14) . .
C53 C52 C54 109.1(14) . .
C55 C52 C54 110.1(13) . .
C53 C52 C51 107.2(13) . .
C55 C52 C51 110.5(13) . .
C54 C52 C51 108.6(13) . .
O24 C56 O23 122.4(14) . .
O24 C56 C57 119.7(13) . .
O23 C56 C57 117.8(14) . .
C58 C57 C56 110.2(14) . .
C58 C57 C59 107.9(14) . .
C56 C57 C59 105.9(13) . .
C58 C57 C60 111.9(14) . .
C56 C57 C60 110.8(13) . .
C59 C57 C60 110.0(13) . .
O25 C61 O26 124.0(15) . .
O25 C61 C62 119.5(16) . .
O26 C61 C62 116.2(16) . .
C63 C62 C65 111.6(16) . .
C63 C62 C61 109.9(15) . .
C65 C62 C61 108.9(16) . .
C63 C62 C64 108.1(16) . .
C65 C62 C64 109.3(16) . .
C61 C62 C64 109.0(15) . .
O28 C66 O27 123.6(17) . .
O28 C66 C67 122.2(17) . .
O27 C66 C67 114.0(16) . .
C68 C67 C70 113.2(17) . .
C68 C67 C69 109.3(17) . .
C70 C67 C69 107.0(16) . .
C68 C67 C66 109.2(18) . .
C70 C67 C66 110.9(15) . .
C69 C67 C66 107.1(18) . .
O30 C71 O29 131.5(18) . .
O30 C71 C72 113.7(18) . .
O29 C71 C72 115(2) . .
C73 C72 C75 111.8(17) . .
C73 C72 C74 105.0(17) . .
C75 C72 C74 107.9(16) . .
C73 C72 C71 110.7(18) . .
C75 C72 C71 113.0(18) . .
C74 C72 C71 108.0(19) . .
O31 C76 O32 127.8(19) . .
O31 C76 C77 117.8(16) . .
O32 C76 C77 114.3(19) . .
C78 C77 C82 118(2) . .
C78 C77 C76 121.4(18) . .
C82 C77 C76 120.2(17) . .
C77 C78 C79 119(2) . .
N80 C79 C78 124.1(19) . .
C82 C81 N80 124(2) . .
C81 C82 C77 119(2) . .
C93 C92 C91 113.2(14) . .
N94 C93 C92 114.4(12) . .
C96 C95 N94 113.3(13) . .
C95 C96 C97 114.5(15) . .
O701 C702 C701 121.8(13) . .
O701 C702 C703 121.3(13) . .
C701 C702 C703 116.9(17) . .
F8 Cr1 O30 96.6(4) . .
F8 Cr1 O1 176.1(5) . .
O30 Cr1 O1 87.3(5) . .
F8 Cr1 O32 90.9(4) . .
O30 Cr1 O32 93.3(5) . .
O1 Cr1 O32 88.3(5) . .
F8 Cr1 O3 89.5(4) . .
O30 Cr1 O3 88.3(5) . .
O1 Cr1 O3 91.2(5) . .
O32 Cr1 O3 178.3(5) . .
F8 Cr1 F1 85.8(4) . .
O30 Cr1 F1 177.6(5) . .
O1 Cr1 F1 90.4(5) . .
O32 Cr1 F1 87.4(5) . .
O3 Cr1 F1 91.0(4) . .
F1 Cr2 F2 87.5(3) . .
F1 Cr2 O2 94.4(4) . .
F2 Cr2 O2 177.6(5) . .
F1 Cr2 O5 178.1(5) . .
F2 Cr2 O5 90.7(4) . .
O2 Cr2 O5 87.5(5) . .
F1 Cr2 O7 88.9(4) . .
F2 Cr2 O7 90.2(4) . .
O2 Cr2 O7 88.4(5) . .
O5 Cr2 O7 91.6(5) . .
F1 Cr2 O4 91.0(4) . .
F2 Cr2 O4 89.4(4) . .
O2 Cr2 O4 92.1(5) . .
O5 Cr2 O4 88.4(5) . .
O7 Cr2 O4 179.6(6) . .
F2 Cr3 F3 89.3(3) . .
F2 Cr3 O6 93.2(4) . .
F3 Cr3 O6 177.3(4) . .
F2 Cr3 O9 178.2(5) . .
F3 Cr3 O9 91.7(4) . .
O6 Cr3 O9 85.8(4) . .
F2 Cr3 O11 90.2(4) . .
F3 Cr3 O11 91.5(4) . .
O6 Cr3 O11 87.5(4) . .
O9 Cr3 O11 91.2(5) . .
F2 Cr3 O8 90.7(4) . .
F3 Cr3 O8 88.9(4) . .
O6 Cr3 O8 92.1(5) . .
O9 Cr3 O8 87.9(5) . .
O11 Cr3 O8 179.0(5) . .
F4 Cr4 F3 88.8(3) . .
F4 Cr4 O10 178.5(4) . .
F3 Cr4 O10 92.7(4) . .
F4 Cr4 O15 91.1(3) . .
F3 Cr4 O15 89.4(4) . .
O10 Cr4 O15 88.4(4) . .
F4 Cr4 O12 89.9(4) . .
F3 Cr4 O12 90.7(4) . .
O10 Cr4 O12 90.5(4) . .
O15 Cr4 O12 179.0(4) . .
F4 Cr4 O13 90.2(3) . .
F3 Cr4 O13 178.7(4) . .
O10 Cr4 O13 88.4(4) . .
O15 Cr4 O13 91.3(4) . .
O12 Cr4 O13 88.6(4) . .
F5 Cr5 F4 89.9(3) . .
F5 Cr5 O16 89.6(4) . .
F4 Cr5 O16 90.5(3) . .
F5 Cr5 O14 178.0(4) . .
F4 Cr5 O14 91.8(3) . .
O16 Cr5 O14 91.5(4) . .
F5 Cr5 O17 89.8(3) . .
F4 Cr5 O17 179.3(4) . .
O16 Cr5 O17 90.1(4) . .
O14 Cr5 O17 88.5(4) . .
F5 Cr5 O19 92.4(4) . .
F4 Cr5 O19 89.2(3) . .
O16 Cr5 O19 178.0(4) . .
O14 Cr5 O19 86.5(4) . .
O17 Cr5 O19 90.3(4) . .
F6 Cr6 F5 88.1(3) . .
F6 Cr6 O18 179.4(5) . .
F5 Cr6 O18 92.4(4) . .
F6 Cr6 O21 91.5(4) . .
F5 Cr6 O21 178.3(4) . .
O18 Cr6 O21 87.9(4) . .
F6 Cr6 O23 92.9(4) . .
F5 Cr6 O23 89.2(4) . .
O18 Cr6 O23 87.4(4) . .
O21 Cr6 O23 92.4(4) . .
F6 Cr6 O20 89.8(4) . .
F5 Cr6 O20 89.9(4) . .
O18 Cr6 O20 89.9(4) . .
O21 Cr6 O20 88.4(4) . .
O23 Cr6 O20 177.1(4) . .
F7 Cr7 O27 91.3(4) . .
F7 Cr7 F6 87.9(3) . .
O27 Cr7 F6 88.4(4) . .
F7 Cr7 O25 92.4(4) . .
O27 Cr7 O25 94.7(5) . .
F6 Cr7 O25 176.8(5) . .
F7 Cr7 O24 89.6(4) . .
O27 Cr7 O24 178.1(5) . .
F6 Cr7 O24 89.9(4) . .
O25 Cr7 O24 87.0(5) . .
F7 Cr7 O22 178.7(5) . .
O27 Cr7 O22 87.4(5) . .
F6 Cr7 O22 92.1(4) . .
O25 Cr7 O22 87.8(4) . .
O24 Cr7 O22 91.7(5) . .
F8 Cr8 O29 93.8(5) . .
F8 Cr8 O28 89.0(4) . .
O29 Cr8 O28 92.2(5) . .
F8 Cr8 F7 85.2(3) . .
O29 Cr8 F7 178.7(5) . .
O28 Cr8 F7 88.6(4) . .
F8 Cr8 O26 175.9(5) . .
O29 Cr8 O26 88.3(5) . .
O28 Cr8 O26 94.5(5) . .
F7 Cr8 O26 92.6(4) . .
F8 Cr8 O31 89.8(4) . .
O29 Cr8 O31 94.3(6) . .
O28 Cr8 O31 173.5(5) . .
F7 Cr8 O31 84.9(4) . .
O26 Cr8 O31 86.5(5) . .
Cr2 F1 Cr1 121.3(4) . .
Cr3 F2 Cr2 123.2(4) . .
Cr4 F3 Cr3 123.4(4) . .
Cr4 F4 Cr5 124.5(4) . .
Cr5 F5 Cr6 123.5(4) . .
Cr6 F6 Cr7 122.0(3) . .
Cr7 F7 Cr8 121.1(4) . .
C81 N80 C79 115(2) . .
C81 N80 Ni1A 121.7(16) . .
C79 N80 Ni1A 122.8(14) . .
C93 N94 C95 116.0(11) . .
O103 N101 O101 121.0(14) . .
O103 N101 O102 119.8(14) . .
O101 N101 O102 118.7(14) . .
O51 Ni1A O51 92.3(14) 2_655 .
O51 Ni1A N80 87.6(8) 2_655 2_655
O51 Ni1A N80 178.7(9) . 2_655
O51 Ni1A N80 178.7(9) 2_655 .
O51 Ni1A N80 87.6(8) . .
N80 Ni1A N80 92.6(10) 2_655 .
O51 Ni1A O101 87.8(10) 2_655 .
O51 Ni1A O101 89.9(9) . .
N80 Ni1A O101 91.4(8) 2_655 .
N80 Ni1A O101 91.0(8) . .
O51 Ni1A O101 89.9(9) 2_655 2_655
O51 Ni1A O101 87.8(10) . 2_655
N80 Ni1A O101 91.0(8) 2_655 2_655
N80 Ni1A O101 91.4(8) . 2_655
O101 Ni1A O101 176.6(14) . 2_655
C1 O1 Cr1 127.6(12) . .
C1 O2 Cr2 132.2(12) . .
C6 O3 Cr1 134.0(11) . .
C6 O4 Cr2 128.3(12) . .
C11 O5 Cr2 132.3(11) . .
C11 O6 Cr3 135.0(11) . .
C16 O7 Cr2 137.7(11) . .
C16 O8 Cr3 129.3(12) . .
C21 O9 Cr3 131.2(10) . .
C21 O10 Cr4 135.7(10) . .
C26 O11 Cr3 138.2(9) . .
C26 O12 Cr4 132.5(9) . .
C31 O13 Cr4 129.7(9) . .
C31 O14 Cr5 135.0(9) . .
C36 O15 Cr4 137.4(10) . .
C36 O16 Cr5 128.8(8) . .
C41 O17 Cr5 129.0(9) . .
C41 O18 Cr6 133.7(10) . .
C46 O19 Cr5 134.2(9) . .
C46 O20 Cr6 128.8(10) . .
C51 O21 Cr6 129.9(10) . .
C51 O22 Cr7 134.1(9) . .
C56 O23 Cr6 135.4(9) . .
C56 O24 Cr7 131.6(10) . .
C61 O25 Cr7 136.1(11) . .
C61 O26 Cr8 133.0(11) . .
C66 O27 Cr7 138.3(12) . .
C66 O28 Cr8 131.5(12) . .
C71 O29 Cr8 127.2(13) . .
C71 O30 Cr1 131.6(12) . .
C76 O31 Cr8 132.3(12) . .
C76 O32 Cr1 129.7(13) . .
N101 O101 Ni1A 129.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.25(2) .
C1 O2 1.25(2) .
C1 C2 1.58(3) .
C2 C3 1.480(15) .
C2 C5 1.487(15) .
C2 C4 1.510(16) .
C6 O4 1.24(2) .
C6 O3 1.27(2) .
C6 C7 1.53(2) .
C7 C8 1.490(15) .
C7 C10 1.498(14) .
C7 C9 1.516(14) .
C11 O5 1.24(2) .
C11 O6 1.273(19) .
C11 C12 1.54(2) .
C12 C13 1.478(15) .
C12 C15 1.493(15) .
C12 C14 1.516(15) .
C16 O7 1.26(2) .
C16 O8 1.27(2) .
C16 C17 1.49(2) .
C17 C18 1.492(15) .
C17 C19 1.505(15) .
C17 C20 1.507(14) .
C21 O10 1.269(18) .
C21 O9 1.281(18) .
C21 C22 1.53(2) .
C22 C23 1.489(14) .
C22 C24 1.499(14) .
C22 C25 1.512(14) .
C26 O11 1.270(17) .
C26 O12 1.291(16) .
C26 C27 1.50(2) .
C27 C28 1.493(13) .
C27 C30 1.503(13) .
C27 C29 1.517(13) .
C31 O14 1.239(17) .
C31 O13 1.262(16) .
C31 C32 1.51(2) .
C32 C33 1.485(14) .
C32 C35 1.496(14) .
C32 C34 1.524(14) .
C36 O15 1.271(16) .
C36 O16 1.282(17) .
C36 C37 1.50(2) .
C37 C38 1.493(14) .
C37 C39 1.512(15) .
C37 C40 1.517(14) .
C41 O18 1.241(18) .
C41 O17 1.266(17) .
C41 C42 1.52(2) .
C42 C43 1.487(14) .
C42 C45 1.506(14) .
C42 C44 1.530(14) .
C46 O20 1.237(16) .
C46 O19 1.257(16) .
C46 C47 1.550(19) .
C47 C48 1.497(13) .
C47 C50 1.518(13) .
C47 C49 1.529(12) .
C51 O22 1.251(18) .
C51 O21 1.259(18) .
C51 C52 1.53(2) .
C52 C53 1.498(14) .
C52 C55 1.498(13) .
C52 C54 1.519(14) .
C56 O24 1.268(18) .
C56 O23 1.289(17) .
C56 C57 1.50(2) .
C57 C58 1.496(14) .
C57 C59 1.507(14) .
C57 C60 1.509(13) .
C61 O25 1.195(19) .
C61 O26 1.29(2) .
C61 C62 1.50(2) .
C62 C63 1.482(14) .
C62 C65 1.495(14) .
C62 C64 1.511(14) .
C66 O28 1.23(2) .
C66 O27 1.27(2) .
C66 C67 1.54(3) .
C67 C68 1.483(15) .
C67 C70 1.504(15) .
C67 C69 1.519(15) .
C71 O30 1.24(2) .
C71 O29 1.28(2) .
C71 C72 1.53(3) .
C72 C73 1.481(15) .
C72 C75 1.501(15) .
C72 C74 1.528(15) .
C76 O31 1.24(2) .
C76 O32 1.27(2) .
C76 C77 1.54(3) .
C77 C78 1.35(2) .
C77 C82 1.41(3) .
C78 C79 1.38(3) .
C79 N80 1.35(3) .
C81 C82 1.34(3) .
C81 N80 1.34(2) .
C91 C92 1.50(2) .
C92 C93 1.49(2) .
C93 N94 1.452(18) .
C95 C96 1.48(2) .
C95 N94 1.504(19) .
C96 C97 1.48(2) .
C701 C702 1.493(13) .
C702 O701 1.223(18) .
C702 C703 1.498(14) .
Cr1 F8 1.941(8) .
Cr1 O30 1.948(13) .
Cr1 O1 1.971(11) .
Cr1 O32 1.974(12) .
Cr1 O3 1.987(12) .
Cr1 F1 2.001(9) .
Cr2 F1 1.909(8) .
Cr2 F2 1.926(8) .
Cr2 O2 1.938(12) .
Cr2 O5 1.945(11) .
Cr2 O7 1.969(13) .
Cr2 O4 1.973(11) .
Cr3 F2 1.923(9) .
Cr3 F3 1.938(7) .
Cr3 O6 1.940(10) .
Cr3 O9 1.944(11) .
Cr3 O11 1.962(10) .
Cr3 O8 1.961(11) .
Cr4 F4 1.914(7) .
Cr4 F3 1.936(8) .
Cr4 O10 1.944(9) .
Cr4 O15 1.946(9) .
Cr4 O12 1.955(9) .
Cr4 O13 1.972(9) .
Cr5 F5 1.916(7) .
Cr5 F4 1.923(6) .
Cr5 O16 1.948(10) .
Cr5 O14 1.949(9) .
Cr5 O17 1.966(8) .
Cr5 O19 1.973(9) .
Cr6 F6 1.926(7) .
Cr6 F5 1.934(8) .
Cr6 O18 1.949(10) .
Cr6 O21 1.955(10) .
Cr6 O23 1.956(9) .
Cr6 O20 1.977(9) .
Cr7 F7 1.887(7) .
Cr7 O27 1.937(11) .
Cr7 F6 1.941(7) .
Cr7 O25 1.945(10) .
Cr7 O24 1.962(11) .
Cr7 O22 1.977(9) .
Cr8 F8 1.972(8) .
Cr8 O29 1.985(13) .
Cr8 O28 2.000(13) .
Cr8 F7 2.025(8) .
Cr8 O26 2.034(12) .
Cr8 O31 2.055(13) .
N80 Ni1A 2.02(2) .
N101 O103 1.291(18) .
N101 O101 1.295(18) .
N101 O102 1.306(18) .
Ni1A O51 2.02(2) 2_655
Ni1A O51 2.02(2) .
Ni1A N80 2.02(2) 2_655
Ni1A O101 2.025(18) .
Ni1A O101 2.025(18) 2_655
