#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:01:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176005 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037721.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_7037721
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 F28 N4 Ni3 O68'
_chemical_formula_weight         5104.46
_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             2014-03-07T11:53:56-00:00
_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                 111.487(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   60.628(4)
_cell_length_b                   16.8601(4)
_cell_length_c                   30.7889(13)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      1.593
_cell_volume                     29285(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0105064
_diffrn_orient_matrix_UB_12      -0.0208655
_diffrn_orient_matrix_UB_13      -0.0086571
_diffrn_orient_matrix_UB_21      0.0062521
_diffrn_orient_matrix_UB_22      -0.0346456
_diffrn_orient_matrix_UB_23      0.0012787
_diffrn_orient_matrix_UB_31      0.0004394
_diffrn_orient_matrix_UB_32      -0.0060664
_diffrn_orient_matrix_UB_33      0.0224437
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_laue_measured_fraction_full 0.928
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            57184
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         23.885
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             10640
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         24609
_refine_ls_number_restraints     1277
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1694P)²+472.2558P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3653
_refine_ls_wR_factor_ref         0.3823
_reflns_number_gt                18191
_reflns_number_total             24905
_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_cell_volume        29285(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7037721
_audit_block_doi                 10.5517/cc127vnt
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
Cr1 Cr 0.89472(3) 0.75852(9) 0.26633(5) 0.0540(4) Uani 0.5 d A 1
Ni1 Ni 0.89472(3) 0.75852(9) 0.26633(5) 0.0540(4) Uani 0.5 d A 2
Cr2 Cr 0.91350(3) 0.91028(10) 0.34476(6) 0.0535(4) Uani 1 d . .
Cr3 Cr 0.89255(3) 0.99411(9) 0.42159(6) 0.0513(4) Uani 1 d . .
Cr4 Cr 0.85924(3) 0.92362(9) 0.48043(6) 0.0487(4) Uani 1 d . .
Cr5 Cr 0.82224(3) 0.76726(9) 0.46680(5) 0.0478(4) Uani 1 d . .
Cr6 Cr 0.81516(3) 0.59269(8) 0.40880(5) 0.0422(4) Uani 1 d . .
Cr7 Cr 0.82554(3) 0.52981(9) 0.31294(5) 0.0427(4) Uani 1 d . .
Cr8 Cr 0.86336(2) 0.58708(7) 0.26058(4) 0.0380(3) Uani 0.5 d A 2
Ni8 Ni 0.86336(2) 0.58708(7) 0.26058(4) 0.0380(3) Uani 0.5 d A 1
F1 F 0.90101(9) 0.8055(3) 0.32837(18) 0.0486(12) Uani 1 d . .
F2 F 0.88842(9) 0.9291(3) 0.36774(18) 0.0482(12) Uani 1 d . .
F3 F 0.87989(9) 0.9080(3) 0.44665(19) 0.0493(12) Uani 1 d . .
F4 F 0.83829(9) 0.8436(3) 0.44274(18) 0.0480(12) Uani 1 d . .
F5 F 0.83347(9) 0.6852(3) 0.43653(17) 0.0450(12) Uani 1 d . .
F6 F 0.82082(9) 0.6133(3) 0.35241(17) 0.0438(11) Uani 1 d . .
F7 F 0.85331(9) 0.5838(3) 0.31640(17) 0.0442(11) Uani 1 d . .
F8 F 0.86889(9) 0.7048(3) 0.27435(18) 0.0464(12) Uani 1 d . .
O1 O 0.92242(14) 0.8128(5) 0.2598(3) 0.0661(19) Uani 1 d . .
O2 O 0.93923(14) 0.8892(5) 0.3233(3) 0.079(2) Uani 1 d . .
O3 O 0.87411(13) 0.8491(4) 0.2386(3) 0.0615(18) Uani 1 d . .
O4 O 0.89306(14) 0.9513(4) 0.2841(3) 0.0643(19) Uani 1 d . .
O5 O 0.92653(15) 1.0176(5) 0.3613(3) 0.074(2) Uani 1 d . .
O6 O 0.90573(16) 1.0803(4) 0.3968(3) 0.071(2) Uani 1 d . .
O7 O 0.93386(13) 0.8715(5) 0.4070(3) 0.067(2) Uani 1 d . .
O8 O 0.92438(13) 0.9517(5) 0.4546(3) 0.0644(18) Uani 1 d . .
O9 O 0.89740(15) 1.0609(4) 0.4762(3) 0.070(2) Uani 1 d . .
O10 O 0.88052(15) 1.0023(5) 0.5209(3) 0.071(2) Uani 1 d . .
O11 O 0.86059(14) 1.0377(4) 0.3897(3) 0.067(2) Uani 1 d . .
O12 O 0.84111(13) 1.0027(4) 0.4356(3) 0.0639(19) Uani 1 d . .
O13 O 0.83817(15) 0.9435(5) 0.5141(3) 0.070(2) Uani 1 d . .
O14 O 0.80982(14) 0.8521(5) 0.4950(3) 0.071(2) Uani 1 d . .
O15 O 0.87693(12) 0.8441(4) 0.5257(2) 0.0616(18) Uani 1 d . .
O16 O 0.85020(13) 0.7517(4) 0.5237(2) 0.0602(18) Uani 1 d . .
O17 O 0.80609(13) 0.6921(5) 0.4928(3) 0.066(2) Uani 1 d . .
O18 O 0.80979(13) 0.5710(4) 0.4665(3) 0.0600(18) Uani 1 d . .
O19 O 0.79372(12) 0.7799(4) 0.4107(3) 0.0600(17) Uani 1 d . .
O20 O 0.78583(11) 0.6554(4) 0.3842(2) 0.0538(16) Uani 1 d . .
O21 O 0.79593(13) 0.4999(4) 0.3829(3) 0.0608(18) Uani 1 d . .
O22 O 0.79633(12) 0.4770(4) 0.3117(3) 0.0619(18) Uani 1 d . .
O23 O 0.84395(12) 0.5288(4) 0.4331(2) 0.0539(16) Uani 1 d . .
O24 O 0.84470(12) 0.4677(4) 0.3691(2) 0.0537(16) Uani 1 d . .
O25 O 0.82942(13) 0.4430(4) 0.2754(3) 0.0592(18) Uani 1 d . .
O26 O 0.85933(12) 0.4695(4) 0.2521(3) 0.0590(17) Uani 1 d . .
O27 O 0.80611(12) 0.5878(4) 0.2574(2) 0.0573(17) Uani 1 d . .
O28 O 0.82977(12) 0.6084(4) 0.2171(2) 0.0569(17) Uani 1 d . .
O29 O 0.87369(15) 0.5932(4) 0.2066(3) 0.0659(19) Uani 1 d . .
O30 O 0.88873(15) 0.7137(4) 0.2052(3) 0.069(2) Uani 1 d . .
O31 O 0.89647(12) 0.5656(4) 0.3063(2) 0.0559(16) Uani 1 d . .
O32 O 0.91706(11) 0.6742(4) 0.2997(2) 0.0546(16) Uani 1 d . .
C1 C 0.9389(2) 0.8538(8) 0.2868(5) 0.074(3) Uani 1 d . .
C2 C 0.9620(3) 0.8580(11) 0.2768(6) 0.125(6) Uani 1 d . .
C3 C 0.9579(4) 0.8326(19) 0.2288(7) 0.238(14) Uani 1 d . .
H3A H 0.9459 0.7924 0.2196 0.358 Uiso 1 calc . .
H3B H 0.9724 0.8115 0.2274 0.358 Uiso 1 calc . .
H3C H 0.9529 0.8771 0.2081 0.358 Uiso 1 calc . .
C4 C 0.9730(5) 0.9347(14) 0.2889(12) 0.268(15) Uani 1 d . .
H4A H 0.9716 0.9528 0.3173 0.402 Uiso 1 calc . .
H4B H 0.9652 0.9717 0.2643 0.402 Uiso 1 calc . .
H4C H 0.9894 0.9309 0.2931 0.402 Uiso 1 calc . .
C5 C 0.9787(4) 0.798(2) 0.3079(12) 0.303(17) Uani 1 d . .
H5A H 0.972 0.7456 0.2999 0.455 Uiso 1 calc . .
H5B H 0.981 0.8089 0.3399 0.455 Uiso 1 calc . .
H5C H 0.9936 0.8001 0.3039 0.455 Uiso 1 calc . .
C6 C 0.8768(2) 0.9227(6) 0.2483(4) 0.058(3) Uani 1 d . .
C7 C 0.8606(3) 0.9814(8) 0.2137(5) 0.103(5) Uani 1 d . .
C8 C 0.8370(3) 0.9448(11) 0.1891(6) 0.141(7) Uani 1 d . .
H8A H 0.8304 0.9278 0.2115 0.212 Uiso 1 calc . .
H8B H 0.8388 0.8998 0.1714 0.212 Uiso 1 calc . .
H8C H 0.8267 0.9829 0.1684 0.212 Uiso 1 calc . .
C9 C 0.8725(4) 1.0004(15) 0.1811(7) 0.200(11) Uani 1 d . .
H9A H 0.8632 1.0384 0.1586 0.3 Uiso 1 calc . .
H9B H 0.8742 0.953 0.1653 0.3 Uiso 1 calc . .
H9C H 0.8879 1.0223 0.198 0.3 Uiso 1 calc . .
C10 C 0.8575(5) 1.0537(12) 0.2390(8) 0.243(15) Uani 1 d . .
H10A H 0.8431 1.0492 0.2451 0.365 Uiso 1 calc . .
H10B H 0.8567 1.0998 0.2201 0.365 Uiso 1 calc . .
H10C H 0.8707 1.0587 0.268 0.365 Uiso 1 calc . .
C11 C 0.9209(2) 1.0784(7) 0.3779(5) 0.069(3) Uani 1 d . .
C12 C 0.9328(2) 1.1566(7) 0.3738(5) 0.094(4) Uani 1 d . .
C13 C 0.9318(5) 1.1658(13) 0.3249(7) 0.232(13) Uani 1 d . .
H13A H 0.9156 1.1706 0.3041 0.348 Uiso 1 calc . .
H13B H 0.9388 1.1203 0.3164 0.348 Uiso 1 calc . .
H13C H 0.9404 1.2126 0.3227 0.348 Uiso 1 calc . .
C14 C 0.9570(3) 1.1514(12) 0.4069(10) 0.255(16) Uani 1 d . .
H14A H 0.9646 1.1059 0.3997 0.382 Uiso 1 calc . .
H14B H 0.957 1.1463 0.4379 0.382 Uiso 1 calc . .
H14C H 0.9655 1.1985 0.4049 0.382 Uiso 1 calc . .
C15 C 0.9203(4) 1.2264(9) 0.3842(9) 0.163(9) Uani 1 d . .
H15A H 0.9042 1.2279 0.3624 0.245 Uiso 1 calc . .
H15B H 0.9283 1.2743 0.3817 0.245 Uiso 1 calc . .
H15C H 0.9203 1.2218 0.4153 0.245 Uiso 1 calc . .
C16 C 0.9376(2) 0.9029(7) 0.4457(4) 0.062(3) Uani 1 d . .
C17 C 0.9597(2) 0.8778(7) 0.4880(5) 0.092(4) Uani 1 d . .
C18 C 0.9532(4) 0.8626(12) 0.5302(6) 0.157(8) Uani 1 d . .
H18A H 0.943 0.8171 0.5246 0.236 Uiso 1 calc . .
H18B H 0.945 0.9081 0.5359 0.236 Uiso 1 calc . .
H18C H 0.9673 0.8531 0.557 0.236 Uiso 1 calc . .
C19 C 0.9757(3) 0.9454(11) 0.4977(9) 0.220(14) Uani 1 d . .
H19A H 0.9684 0.9905 0.5058 0.33 Uiso 1 calc . .
H19B H 0.9793 0.9575 0.4705 0.33 Uiso 1 calc . .
H19C H 0.9901 0.9327 0.5232 0.33 Uiso 1 calc . .
C20 C 0.9699(4) 0.8034(11) 0.4777(8) 0.169(10) Uani 1 d . .
H20A H 0.9583 0.7619 0.4707 0.254 Uiso 1 calc . .
H20B H 0.9835 0.7886 0.5044 0.254 Uiso 1 calc . .
H20C H 0.9746 0.8117 0.4514 0.254 Uiso 1 calc . .
C21 C 0.8938(2) 1.0527(6) 0.5130(4) 0.060(3) Uani 1 d . .
C22 C 0.9069(2) 1.1110(7) 0.5534(5) 0.092(4) Uani 1 d . .
C23 C 0.9330(3) 1.1018(15) 0.5662(9) 0.194(11) Uani 1 d . .
H23A H 0.937 1.1111 0.5393 0.291 Uiso 1 calc . .
H23B H 0.9376 1.049 0.5776 0.291 Uiso 1 calc . .
H23C H 0.9412 1.1394 0.5902 0.291 Uiso 1 calc . .
C24 C 0.9007(4) 1.1931(8) 0.5355(6) 0.143(7) Uani 1 d . .
H24A H 0.9054 1.2015 0.5093 0.215 Uiso 1 calc . .
H24B H 0.9087 1.2304 0.5597 0.215 Uiso 1 calc . .
H24C H 0.8838 1.2005 0.5259 0.215 Uiso 1 calc . .
C25 C 0.9004(4) 1.0943(11) 0.5942(5) 0.148(8) Uani 1 d . .
H25A H 0.8836 1.0999 0.5855 0.222 Uiso 1 calc . .
H25B H 0.9084 1.1311 0.6188 0.222 Uiso 1 calc . .
H25C H 0.905 1.0412 0.6049 0.222 Uiso 1 calc . .
C26 C 0.8428(2) 1.0392(6) 0.4014(4) 0.062(3) Uani 1 d . .
C27 C 0.8215(3) 1.0887(8) 0.3732(5) 0.096(4) Uani 1 d . .
C28 C 0.8236(4) 1.1184(17) 0.3298(8) 0.224(13) Uani 1 d . .
H28A H 0.81 1.1498 0.313 0.336 Uiso 1 calc . .
H28B H 0.8247 1.0743 0.3109 0.336 Uiso 1 calc . .
H28C H 0.8377 1.1503 0.3374 0.336 Uiso 1 calc . .
C29 C 0.8185(5) 1.1534(13) 0.4023(8) 0.246(15) Uani 1 d . .
H29A H 0.8175 1.132 0.4304 0.369 Uiso 1 calc . .
H29B H 0.8043 1.1821 0.3855 0.369 Uiso 1 calc . .
H29C H 0.8319 1.1886 0.4102 0.369 Uiso 1 calc . .
C30 C 0.7994(3) 1.0391(14) 0.3584(9) 0.189(10) Uani 1 d . .
H30A H 0.7971 1.0186 0.3856 0.283 Uiso 1 calc . .
H30B H 0.8009 0.9958 0.3394 0.283 Uiso 1 calc . .
H30C H 0.786 1.0712 0.3409 0.283 Uiso 1 calc . .
C31 C 0.8184(2) 0.9174(7) 0.5117(4) 0.062(3) Uani 1 d . .
C32 C 0.8033(2) 0.9704(8) 0.5301(5) 0.090(4) Uani 1 d . .
C33 C 0.8159(3) 1.0457(9) 0.5509(7) 0.121(6) Uani 1 d . .
H33A H 0.8203 1.0735 0.5282 0.181 Uiso 1 calc . .
H33B H 0.8298 1.0335 0.5775 0.181 Uiso 1 calc . .
H33C H 0.8055 1.0785 0.5605 0.181 Uiso 1 calc . .
C34 C 0.7965(4) 0.9261(9) 0.5643(6) 0.129(7) Uani 1 d . .
H34A H 0.7882 0.8786 0.5501 0.194 Uiso 1 calc . .
H34B H 0.7864 0.9584 0.5747 0.194 Uiso 1 calc . .
H34C H 0.8105 0.9122 0.5905 0.194 Uiso 1 calc . .
C35 C 0.7817(3) 0.9917(12) 0.4882(6) 0.133(7) Uani 1 d . .
H35A H 0.7734 0.9442 0.4744 0.2 Uiso 1 calc . .
H35B H 0.7865 1.0191 0.4658 0.2 Uiso 1 calc . .
H35C H 0.7716 1.0254 0.4977 0.2 Uiso 1 calc . .
C36 C 0.87038(18) 0.7826(6) 0.5420(3) 0.051(2) Uani 1 d . .
C37 C 0.8877(2) 0.7471(7) 0.5862(4) 0.075(3) Uani 1 d . .
C38 C 0.9123(2) 0.7759(13) 0.5979(6) 0.146(9) Uani 1 d . .
H38A H 0.9225 0.7512 0.6262 0.22 Uiso 1 calc . .
H38B H 0.9127 0.8324 0.602 0.22 Uiso 1 calc . .
H38C H 0.9176 0.7627 0.573 0.22 Uiso 1 calc . .
C39 C 0.8785(4) 0.7637(17) 0.6236(5) 0.197(12) Uani 1 d . .
H39A H 0.8625 0.7451 0.6142 0.296 Uiso 1 calc . .
H39B H 0.8789 0.8198 0.6292 0.296 Uiso 1 calc . .
H39C H 0.8882 0.737 0.6517 0.296 Uiso 1 calc . .
C40 C 0.8882(4) 0.6593(8) 0.5791(8) 0.183(10) Uani 1 d . .
H40A H 0.8725 0.638 0.5712 0.274 Uiso 1 calc . .
H40B H 0.8987 0.6348 0.6073 0.274 Uiso 1 calc . .
H40C H 0.8937 0.6487 0.5542 0.274 Uiso 1 calc . .
C41 C 0.80484(18) 0.6175(7) 0.4942(4) 0.058(3) Uani 1 d . .
C42 C 0.7977(2) 0.5781(8) 0.5311(4) 0.087(4) Uani 1 d . .
C43 C 0.8198(3) 0.5656(17) 0.5727(6) 0.205(12) Uani 1 d . .
H43A H 0.8305 0.5324 0.5643 0.308 Uiso 1 calc . .
H43B H 0.816 0.5405 0.597 0.308 Uiso 1 calc . .
H43C H 0.8272 0.6159 0.5836 0.308 Uiso 1 calc . .
C44 C 0.7858(3) 0.5017(9) 0.5153(6) 0.121(6) Uani 1 d . .
H44A H 0.7961 0.4668 0.5071 0.182 Uiso 1 calc . .
H44B H 0.7716 0.5102 0.4886 0.182 Uiso 1 calc . .
H44C H 0.7818 0.4784 0.5399 0.182 Uiso 1 calc . .
C45 C 0.7819(4) 0.6317(10) 0.5453(8) 0.177(9) Uani 1 d . .
H45A H 0.7898 0.6814 0.5558 0.266 Uiso 1 calc . .
H45B H 0.7783 0.6075 0.5701 0.266 Uiso 1 calc . .
H45C H 0.7675 0.6408 0.5191 0.266 Uiso 1 calc . .
C46 C 0.78028(16) 0.7275(6) 0.3845(3) 0.044(2) Uani 1 d . .
C47 C 0.75501(18) 0.7503(6) 0.3539(4) 0.064(3) Uani 1 d . .
C48 C 0.7526(3) 0.8382(7) 0.3488(6) 0.099(5) Uani 1 d . .
H48A H 0.7565 0.862 0.379 0.148 Uiso 1 calc . .
H48B H 0.7365 0.8514 0.3296 0.148 Uiso 1 calc . .
H48C H 0.7631 0.8578 0.3344 0.148 Uiso 1 calc . .
C49 C 0.7390(2) 0.7166(11) 0.3762(6) 0.117(6) Uani 1 d . .
H49A H 0.7426 0.7402 0.4064 0.175 Uiso 1 calc . .
H49B H 0.7414 0.6602 0.3796 0.175 Uiso 1 calc . .
H49C H 0.7229 0.7275 0.357 0.175 Uiso 1 calc . .
C50 C 0.7491(3) 0.7151(10) 0.3062(4) 0.110(5) Uani 1 d . .
H50A H 0.7505 0.6584 0.3087 0.165 Uiso 1 calc . .
H50B H 0.7599 0.7353 0.2925 0.165 Uiso 1 calc . .
H50C H 0.7332 0.7291 0.2869 0.165 Uiso 1 calc . .
C51 C 0.78829(19) 0.4674(6) 0.3436(4) 0.058(3) Uani 1 d . .
C52 C 0.7683(2) 0.4080(8) 0.3355(5) 0.098(5) Uani 1 d . .
C53 C 0.7470(3) 0.4522(13) 0.3336(12) 0.256(15) Uani 1 d . .
H53A H 0.751 0.488 0.3596 0.383 Uiso 1 calc . .
H53B H 0.7351 0.4156 0.335 0.383 Uiso 1 calc . .
H53C H 0.741 0.4817 0.305 0.383 Uiso 1 calc . .
C54 C 0.7742(5) 0.3530(15) 0.3758(8) 0.276(17) Uani 1 d . .
H54A H 0.7755 0.3822 0.4033 0.414 Uiso 1 calc . .
H54B H 0.7891 0.3274 0.3804 0.414 Uiso 1 calc . .
H54C H 0.762 0.3136 0.3696 0.414 Uiso 1 calc . .
C55 C 0.7640(5) 0.3599(16) 0.2938(8) 0.253(15) Uani 1 d . .
H55A H 0.7627 0.3938 0.2679 0.379 Uiso 1 calc . .
H55B H 0.7496 0.3303 0.2869 0.379 Uiso 1 calc . .
H55C H 0.777 0.3238 0.2991 0.379 Uiso 1 calc . .
C56 C 0.85161(18) 0.4775(6) 0.4122(4) 0.053(2) Uani 1 d . .
C57 C 0.8701(2) 0.4185(7) 0.4418(4) 0.082(4) Uani 1 d . .
C58 C 0.8812(3) 0.4435(11) 0.4909(4) 0.138(8) Uani 1 d . .
H58A H 0.8796 0.4999 0.493 0.207 Uiso 1 calc . .
H58B H 0.8977 0.4297 0.5026 0.207 Uiso 1 calc . .
H58C H 0.8735 0.4173 0.5092 0.207 Uiso 1 calc . .
C59 C 0.8586(4) 0.3410(10) 0.4367(9) 0.262(17) Uani 1 d . .
H59A H 0.8516 0.3276 0.4042 0.393 Uiso 1 calc . .
H59B H 0.8465 0.3428 0.45 0.393 Uiso 1 calc . .
H59C H 0.8702 0.3016 0.4527 0.393 Uiso 1 calc . .
C60 C 0.8897(3) 0.4120(15) 0.4227(6) 0.185(10) Uani 1 d . .
H60A H 0.8976 0.4623 0.4256 0.278 Uiso 1 calc . .
H60B H 0.8831 0.3972 0.3904 0.278 Uiso 1 calc . .
H60C H 0.9009 0.3725 0.4399 0.278 Uiso 1 calc . .
C61 C 0.84466(17) 0.4246(6) 0.2576(3) 0.047(2) Uani 1 d . .
C62 C 0.8448(2) 0.3377(6) 0.2431(4) 0.069(3) Uani 1 d . .
C63 C 0.8536(6) 0.2895(11) 0.2868(7) 0.242(14) Uani 1 d . .
H63A H 0.8696 0.3048 0.3051 0.363 Uiso 1 calc . .
H63B H 0.8533 0.2343 0.279 0.363 Uiso 1 calc . .
H63C H 0.8437 0.2984 0.3045 0.363 Uiso 1 calc . .
C64 C 0.8209(3) 0.3125(14) 0.2159(11) 0.289(18) Uani 1 d . .
H64A H 0.8099 0.3519 0.2179 0.433 Uiso 1 calc . .
H64B H 0.8177 0.263 0.228 0.433 Uiso 1 calc . .
H64C H 0.8193 0.3057 0.1839 0.433 Uiso 1 calc . .
C65 C 0.8621(4) 0.3226(12) 0.2204(10) 0.219(13) Uani 1 d . .
H65A H 0.8773 0.3425 0.2398 0.328 Uiso 1 calc . .
H65B H 0.8569 0.349 0.1907 0.328 Uiso 1 calc . .
H65C H 0.8631 0.2666 0.2159 0.328 Uiso 1 calc . .
C66 C 0.81002(17) 0.6068(5) 0.2218(3) 0.047(2) Uani 1 d . .
C67 C 0.7884(2) 0.6271(7) 0.1786(4) 0.077(3) Uani 1 d . .
C68 C 0.7813(4) 0.5529(11) 0.1510(7) 0.198(12) Uani 1 d . .
H68A H 0.7776 0.513 0.1696 0.297 Uiso 1 calc . .
H68B H 0.7941 0.5347 0.1422 0.297 Uiso 1 calc . .
H68C H 0.7676 0.5629 0.1235 0.297 Uiso 1 calc . .
C69 C 0.7941(3) 0.6894(16) 0.1513(8) 0.240(14) Uani 1 d . .
H69A H 0.7985 0.7369 0.1696 0.36 Uiso 1 calc . .
H69B H 0.7805 0.6997 0.1236 0.36 Uiso 1 calc . .
H69C H 0.8071 0.6725 0.1427 0.36 Uiso 1 calc . .
C70 C 0.7682(3) 0.6541(13) 0.1917(6) 0.145(8) Uani 1 d . .
H70A H 0.7641 0.613 0.2089 0.218 Uiso 1 calc . .
H70B H 0.7547 0.6657 0.1639 0.218 Uiso 1 calc . .
H70C H 0.7727 0.701 0.2105 0.218 Uiso 1 calc . .
C71 C 0.8818(2) 0.6457(7) 0.1885(4) 0.065(3) Uani 1 d . .
C72 C 0.8831(3) 0.6284(8) 0.1406(4) 0.102(5) Uani 1 d . .
C73 C 0.8639(3) 0.6757(14) 0.1058(6) 0.164(8) Uani 1 d . .
H73A H 0.866 0.7308 0.114 0.247 Uiso 1 calc . .
H73B H 0.8488 0.6583 0.1057 0.247 Uiso 1 calc . .
H73C H 0.8644 0.6682 0.0753 0.247 Uiso 1 calc . .
C74 C 0.8803(5) 0.5434(9) 0.1292(7) 0.198(11) Uani 1 d . .
H74A H 0.8807 0.5351 0.0987 0.296 Uiso 1 calc . .
H74B H 0.8654 0.5253 0.1297 0.296 Uiso 1 calc . .
H74C H 0.893 0.5143 0.1518 0.296 Uiso 1 calc . .
C75 C 0.9064(3) 0.6580(11) 0.1402(6) 0.129(6) Uani 1 d . .
H75A H 0.9077 0.7139 0.1466 0.194 Uiso 1 calc . .
H75B H 0.9072 0.6483 0.1102 0.194 Uiso 1 calc . .
H75C H 0.9191 0.6307 0.1638 0.194 Uiso 1 calc . .
C76 C 0.91444(17) 0.6097(6) 0.3177(4) 0.051(2) Uani 1 d . .
C77 C 0.93535(16) 0.5820(6) 0.3593(4) 0.048(2) Uani 1 d . .
C78 C 0.93755(19) 0.5035(6) 0.3742(4) 0.062(3) Uani 1 d . .
H78 H 0.9267 0.4655 0.3573 0.075 Uiso 1 calc . .
C79 C 0.9562(2) 0.4831(7) 0.4145(5) 0.074(3) Uani 1 d . .
H79 H 0.9574 0.4307 0.4246 0.089 Uiso 1 calc . .
N80 N 0.97253(15) 0.5344(5) 0.4396(4) 0.067(3) Uani 1 d . .
C81 C 0.9703(2) 0.6103(7) 0.4259(5) 0.070(3) Uani 1 d . .
H81 H 0.9811 0.6474 0.444 0.084 Uiso 1 calc . .
C82 C 0.95223(18) 0.6352(6) 0.3849(4) 0.063(3) Uani 1 d . .
H82 H 0.9516 0.6875 0.3751 0.075 Uiso 1 calc . .
C91 C 0.6914(4) 0.3510(15) 0.2138(8) 0.147(8) Uani 1 d . .
H91A H 0.7 0.3503 0.2469 0.221 Uiso 1 calc . .
H91B H 0.6858 0.4037 0.2042 0.221 Uiso 1 calc . .
H91C H 0.7016 0.3344 0.198 0.221 Uiso 1 calc . .
C92 C 0.6722(4) 0.2994(13) 0.2028(6) 0.121(6) Uani 1 d . .
H92A H 0.6626 0.3159 0.2205 0.145 Uiso 1 calc . .
H92B H 0.6783 0.2471 0.2139 0.145 Uiso 1 calc . .
C93 C 0.6565(2) 0.2918(9) 0.1542(5) 0.081(4) Uani 1 d . .
H93A H 0.6494 0.3434 0.144 0.097 Uiso 1 calc . .
H93B H 0.6663 0.2798 0.1362 0.097 Uiso 1 calc . .
N94 N 0.6381(2) 0.2363(8) 0.1418(4) 0.092(4) Uani 1 d . .
H94A H 0.6288 0.2476 0.1609 0.111 Uiso 1 calc . .
H94B H 0.6454 0.1849 0.1519 0.111 Uiso 1 calc . .
C95 C 0.6215(2) 0.2262(9) 0.0948(4) 0.079(4) Uani 1 d . .
H95A H 0.6143 0.2774 0.0839 0.095 Uiso 1 calc . .
H95B H 0.6305 0.2117 0.0756 0.095 Uiso 1 calc . .
C96 C 0.6028(4) 0.1696(11) 0.0863(6) 0.121(6) Uani 1 d . .
H96A H 0.5931 0.1869 0.1035 0.145 Uiso 1 calc . .
H96B H 0.61 0.1196 0.1 0.145 Uiso 1 calc . .
C97 C 0.5868(3) 0.1532(13) 0.0379(6) 0.119(6) Uani 1 d . .
H97A H 0.5754 0.1138 0.038 0.179 Uiso 1 calc . .
H97B H 0.5959 0.1342 0.0203 0.179 Uiso 1 calc . .
H97C H 0.5788 0.2011 0.024 0.179 Uiso 1 calc . .
Ni1A Ni 1 0.5 0.5 0.0647(6) Uani 1 d . .
O1A O 1.02141(14) 0.5838(5) 0.4886(3) 0.081(2) Uani 1 d . .
O2A O 1.00967(16) 0.4198(5) 0.4616(3) 0.084(3) Uani 1 d . .
F1A F 1.0272(2) 0.7081(8) 0.4340(7) 0.195(7) Uani 1 d . .
F2A F 1.0580(2) 0.6781(9) 0.4889(6) 0.184(6) Uani 1 d . .
F3A F 1.0540(3) 0.6436(10) 0.4233(7) 0.216(8) Uani 1 d . .
C1A C 1.0420(3) 0.6535(13) 0.4507(7) 0.110(5) Uani 1 d . .
C2A C 1.0302(2) 0.5759(10) 0.4580(6) 0.086(4) Uani 1 d . .
C3A C 1.0310(3) 0.5121(11) 0.4326(6) 0.102(4) Uani 1 d . .
H3A1 H 1.0391 0.5168 0.4122 0.123 Uiso 1 calc . .
C4A C 1.0204(3) 0.4382(10) 0.4347(5) 0.091(4) Uani 1 d . .
C5A C 1.0221(6) 0.3716(16) 0.4032(10) 0.139(7) Uani 1 d . .
F4A F 1.0172(10) 0.392(2) 0.3615(12) 0.173(13) Uani 0.53(3) d B 1
F5A F 1.0435(9) 0.340(3) 0.4201(19) 0.188(14) Uani 0.53(3) d B 1
F6A F 1.0078(7) 0.3066(19) 0.4006(13) 0.161(10) Uani 0.53(3) d B 1
F4B F 1.0357(10) 0.391(3) 0.3785(19) 0.176(12) Uani 0.47(3) d B 2
F5B F 1.0338(12) 0.312(2) 0.4285(19) 0.164(13) Uani 0.47(3) d B 2
F6B F 1.0007(10) 0.357(3) 0.3747(18) 0.186(13) Uani 0.47(3) d B 2
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
F8 Cr1 O30 94.0(3) . .
F8 Cr1 O3 90.2(3) . .
O30 Cr1 O3 91.0(3) . .
F8 Cr1 F1 86.7(2) . .
O30 Cr1 F1 179.2(3) . .
O3 Cr1 F1 88.6(3) . .
F8 Cr1 O32 91.7(2) . .
O30 Cr1 O32 94.2(3) . .
O3 Cr1 O32 174.3(3) . .
F1 Cr1 O32 86.1(3) . .
F8 Cr1 O1 178.1(3) . .
O30 Cr1 O1 86.9(3) . .
O3 Cr1 O1 91.4(3) . .
F1 Cr1 O1 92.4(3) . .
O32 Cr1 O1 86.6(3) . .
F1 Cr2 F2 87.7(2) . .
F1 Cr2 O2 91.8(3) . .
F2 Cr2 O2 178.2(4) . .
F1 Cr2 O4 91.3(3) . .
F2 Cr2 O4 89.0(3) . .
O2 Cr2 O4 92.7(4) . .
F1 Cr2 O5 179.4(3) . .
F2 Cr2 O5 92.9(3) . .
O2 Cr2 O5 87.7(3) . .
O4 Cr2 O5 88.6(4) . .
F1 Cr2 O7 89.8(3) . .
F2 Cr2 O7 89.7(3) . .
O2 Cr2 O7 88.5(4) . .
O4 Cr2 O7 178.3(3) . .
O5 Cr2 O7 90.3(4) . .
F2 Cr3 F3 88.3(2) . .
F2 Cr3 O6 91.8(3) . .
F3 Cr3 O6 179.2(4) . .
F2 Cr3 O9 178.8(3) . .
F3 Cr3 O9 92.6(3) . .
O6 Cr3 O9 87.3(3) . .
F2 Cr3 O8 91.8(3) . .
F3 Cr3 O8 88.8(3) . .
O6 Cr3 O8 90.4(4) . .
O9 Cr3 O8 87.4(4) . .
F2 Cr3 O11 89.4(3) . .
F3 Cr3 O11 91.0(3) . .
O6 Cr3 O11 89.8(4) . .
O9 Cr3 O11 91.4(4) . .
O8 Cr3 O11 178.8(3) . .
F3 Cr4 F4 89.7(2) . .
F3 Cr4 O12 91.2(3) . .
F4 Cr4 O12 88.6(3) . .
F3 Cr4 O13 177.9(3) . .
F4 Cr4 O13 91.4(3) . .
O12 Cr4 O13 87.1(3) . .
F3 Cr4 O10 91.6(3) . .
F4 Cr4 O10 177.7(3) . .
O12 Cr4 O10 93.2(3) . .
O13 Cr4 O10 87.3(3) . .
F3 Cr4 O15 89.8(3) . .
F4 Cr4 O15 91.0(3) . .
O12 Cr4 O15 179.0(3) . .
O13 Cr4 O15 92.0(3) . .
O10 Cr4 O15 87.1(3) . .
F4 Cr5 F5 88.6(2) . .
F4 Cr5 O17 178.2(3) . .
F5 Cr5 O17 93.0(3) . .
F4 Cr5 O19 89.7(3) . .
F5 Cr5 O19 90.3(3) . .
O17 Cr5 O19 91.1(3) . .
F4 Cr5 O16 92.3(3) . .
F5 Cr5 O16 89.6(3) . .
O17 Cr5 O16 86.9(3) . .
O19 Cr5 O16 177.9(3) . .
F4 Cr5 O14 90.8(3) . .
F5 Cr5 O14 177.6(3) . .
O17 Cr5 O14 87.7(3) . .
O19 Cr5 O14 87.3(3) . .
O16 Cr5 O14 92.7(3) . .
F6 Cr6 F5 89.4(2) . .
F6 Cr6 O21 93.1(3) . .
F5 Cr6 O21 177.3(3) . .
F6 Cr6 O23 90.9(3) . .
F5 Cr6 O23 89.3(3) . .
O21 Cr6 O23 91.8(3) . .
F6 Cr6 O18 179.3(3) . .
F5 Cr6 O18 90.6(3) . .
O21 Cr6 O18 87.0(3) . .
O23 Cr6 O18 88.4(3) . .
F6 Cr6 O20 89.4(3) . .
F5 Cr6 O20 91.6(3) . .
O21 Cr6 O20 87.3(3) . .
O23 Cr6 O20 179.0(3) . .
O18 Cr6 O20 91.3(3) . .
F7 Cr7 O25 95.6(3) . .
F7 Cr7 O27 92.7(3) . .
O25 Cr7 O27 91.3(3) . .
F7 Cr7 F6 87.0(2) . .
O25 Cr7 F6 176.9(3) . .
O27 Cr7 F6 90.3(3) . .
F7 Cr7 O22 177.1(3) . .
O25 Cr7 O22 87.2(3) . .
O27 Cr7 O22 87.7(3) . .
F6 Cr7 O22 90.2(3) . .
F7 Cr7 O24 88.9(3) . .
O25 Cr7 O24 87.8(3) . .
O27 Cr7 O24 178.2(3) . .
F6 Cr7 O24 90.6(2) . .
O22 Cr7 O24 90.8(3) . .
O29 Cr8 O26 90.2(3) . .
O29 Cr8 O31 93.1(3) . .
O26 Cr8 O31 87.5(3) . .
O29 Cr8 O28 89.3(3) . .
O26 Cr8 O28 92.6(3) . .
O31 Cr8 O28 177.6(3) . .
O29 Cr8 F7 178.3(3) . .
O26 Cr8 F7 91.4(3) . .
O31 Cr8 F7 86.3(2) . .
O28 Cr8 F7 91.4(2) . .
O29 Cr8 F8 92.6(3) . .
O26 Cr8 F8 175.7(3) . .
O31 Cr8 F8 89.1(2) . .
O28 Cr8 F8 90.8(3) . .
F7 Cr8 F8 85.8(2) . .
Cr2 F1 Cr1 122.9(3) . .
Cr2 F2 Cr3 122.6(3) . .
Cr4 F3 Cr3 123.3(3) . .
Cr5 F4 Cr4 123.6(3) . .
Cr6 F5 Cr5 123.3(3) . .
Cr6 F6 Cr7 123.2(3) . .
Cr7 F7 Cr8 120.4(3) . .
C1 O1 Cr1 133.5(8) . .
C1 O2 Cr2 129.6(8) . .
C6 O3 Cr1 130.5(8) . .
C6 O4 Cr2 135.5(7) . .
C11 O5 Cr2 135.9(8) . .
C11 O6 Cr3 129.7(8) . .
C16 O7 Cr2 128.2(8) . .
C16 O8 Cr3 135.9(8) . .
C21 O9 Cr3 134.6(7) . .
C21 O10 Cr4 131.4(7) . .
C26 O11 Cr3 131.1(7) . .
C26 O12 Cr4 137.2(7) . .
C31 O13 Cr4 135.1(7) . .
C31 O14 Cr5 130.9(7) . .
C36 O15 Cr4 132.2(7) . .
C36 O16 Cr5 136.5(7) . .
C41 O17 Cr5 135.1(7) . .
C41 O18 Cr6 130.7(7) . .
C46 O19 Cr5 129.7(7) . .
C46 O20 Cr6 136.2(6) . .
C51 O21 Cr6 134.7(7) . .
C51 O22 Cr7 130.2(7) . .
C56 O23 Cr6 128.8(7) . .
C56 O24 Cr7 135.7(6) . .
C61 O25 Cr7 135.1(6) . .
C61 O26 Cr8 130.8(7) . .
C66 O27 Cr7 130.8(6) . .
C66 O28 Cr8 133.7(6) . .
C71 O29 Cr8 135.5(7) . .
C71 O30 Cr1 131.7(7) . .
C76 O31 Cr8 128.8(6) . .
C76 O32 Cr1 132.8(6) . .
O1 C1 O2 126.7(10) . .
O1 C1 C2 117.2(11) . .
O2 C1 C2 116.0(12) . .
C4 C2 C3 114.5(16) . .
C4 C2 C5 107.6(17) . .
C3 C2 C5 105.6(16) . .
C4 C2 C1 110.9(13) . .
C3 C2 C1 111.0(13) . .
C5 C2 C1 106.7(14) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O4 C6 O3 124.4(10) . .
O4 C6 C7 117.2(10) . .
O3 C6 C7 118.3(11) . .
C9 C7 C8 111.2(14) . .
C9 C7 C10 111.4(15) . .
C8 C7 C10 108.9(15) . .
C9 C7 C6 105.6(13) . .
C8 C7 C6 110.0(11) . .
C10 C7 C6 109.8(12) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 124.6(10) . .
O5 C11 C12 117.8(11) . .
O6 C11 C12 117.6(11) . .
C14 C12 C13 111.7(16) . .
C14 C12 C15 111.0(15) . .
C13 C12 C15 107.3(14) . .
C14 C12 C11 106.0(12) . .
C13 C12 C11 109.1(12) . .
C15 C12 C11 111.7(11) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O7 C16 O8 125.7(11) . .
O7 C16 C17 119.2(11) . .
O8 C16 C17 115.0(11) . .
C19 C17 C20 113.8(15) . .
C19 C17 C18 108.7(15) . .
C20 C17 C18 107.6(13) . .
C19 C17 C16 105.5(12) . .
C20 C17 C16 110.6(12) . .
C18 C17 C16 110.7(12) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O9 C21 O10 126.4(10) . .
O9 C21 C22 116.6(9) . .
O10 C21 C22 117.0(10) . .
C25 C22 C24 112.4(12) . .
C25 C22 C23 110.1(15) . .
C24 C22 C23 107.3(13) . .
C25 C22 C21 109.9(10) . .
C24 C22 C21 107.8(12) . .
C23 C22 C21 109.4(12) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O12 C26 O11 124.9(10) . .
O12 C26 C27 116.0(11) . .
O11 C26 C27 119.1(11) . .
C29 C27 C28 111.8(15) . .
C29 C27 C30 107.6(15) . .
C28 C27 C30 106.2(15) . .
C29 C27 C26 109.3(14) . .
C28 C27 C26 111.6(13) . .
C30 C27 C26 110.2(12) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O14 C31 O13 125.6(10) . .
O14 C31 C32 116.8(10) . .
O13 C31 C32 117.6(10) . .
C34 C32 C33 110.8(12) . .
C34 C32 C35 110.5(13) . .
C33 C32 C35 108.1(13) . .
C34 C32 C31 109.4(11) . .
C33 C32 C31 112.1(11) . .
C35 C32 C31 105.9(11) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O16 C36 O15 123.5(9) . .
O16 C36 C37 118.8(9) . .
O15 C36 C37 117.7(9) . .
C39 C37 C38 112.5(14) . .
C39 C37 C40 109.7(14) . .
C38 C37 C40 106.6(13) . .
C39 C37 C36 107.0(11) . .
C38 C37 C36 113.2(10) . .
C40 C37 C36 107.7(11) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 O18 124.1(9) . .
O17 C41 C42 120.1(10) . .
O18 C41 C42 115.8(10) . .
C44 C42 C43 109.9(14) . .
C44 C42 C45 109.6(12) . .
C43 C42 C45 107.7(14) . .
C44 C42 C41 112.2(10) . .
C43 C42 C41 107.1(11) . .
C45 C42 C41 110.1(12) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 O19 124.3(9) . .
O20 C46 C47 116.6(8) . .
O19 C46 C47 118.9(9) . .
C49 C47 C48 111.8(11) . .
C49 C47 C50 109.8(11) . .
C48 C47 C50 108.1(11) . .
C49 C47 C46 107.1(9) . .
C48 C47 C46 110.8(9) . .
C50 C47 C46 109.3(9) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O21 C51 O22 126.0(9) . .
O21 C51 C52 115.9(10) . .
O22 C51 C52 118.1(10) . .
C55 C52 C53 112.2(15) . .
C55 C52 C54 107.3(15) . .
C53 C52 C54 106.9(16) . .
C55 C52 C51 112.5(11) . .
C53 C52 C51 108.0(12) . .
C54 C52 C51 109.8(12) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O24 C56 O23 126.1(9) . .
O24 C56 C57 115.9(9) . .
O23 C56 C57 118.0(9) . .
C59 C57 C58 112.7(14) . .
C59 C57 C60 107.8(15) . .
C58 C57 C60 107.1(12) . .
C59 C57 C56 107.5(12) . .
C58 C57 C56 112.6(10) . .
C60 C57 C56 108.9(11) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O26 C61 O25 125.9(9) . .
O26 C61 C62 117.9(9) . .
O25 C61 C62 116.2(9) . .
C64 C62 C65 114.2(15) . .
C64 C62 C63 108.2(16) . .
C65 C62 C63 104.5(14) . .
C64 C62 C61 109.8(11) . .
C65 C62 C61 112.6(11) . .
C63 C62 C61 107.2(11) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O27 C66 O28 127.1(9) . .
O27 C66 C67 116.6(9) . .
O28 C66 C67 116.2(9) . .
C69 C67 C68 111.0(15) . .
C69 C67 C70 109.0(13) . .
C68 C67 C70 108.3(13) . .
C69 C67 C66 110.8(11) . .
C68 C67 C66 106.7(10) . .
C70 C67 C66 111.0(10) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O29 C71 O30 126.4(10) . .
O29 C71 C72 117.8(10) . .
O30 C71 C72 115.8(10) . .
C74 C72 C73 110.9(14) . .
C74 C72 C75 110.5(14) . .
C73 C72 C75 107.9(13) . .
C74 C72 C71 111.8(11) . .
C73 C72 C71 106.6(12) . .
C75 C72 C71 108.9(11) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O32 C76 O31 128.7(10) . .
O32 C76 C77 116.1(9) . .
O31 C76 C77 115.2(9) . .
C82 C77 C78 118.2(10) . .
C82 C77 C76 120.2(9) . .
C78 C77 C76 121.5(9) . .
C79 C78 C77 118.7(11) . .
C79 C78 H78 120.7 . .
C77 C78 H78 120.7 . .
N80 C79 C78 123.4(11) . .
N80 C79 H79 118.3 . .
C78 C79 H79 118.3 . .
C79 N80 C81 118.2(10) . .
C79 N80 Ni1A 121.5(7) . .
C81 N80 Ni1A 120.3(8) . .
N80 C81 C82 121.7(11) . .
N80 C81 H81 119.2 . .
C82 C81 H81 119.2 . .
C77 C82 C81 119.7(10) . .
C77 C82 H82 120.2 . .
C81 C82 H82 120.2 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 C92 C93 118.6(17) . .
C91 C92 H92A 107.7 . .
C93 C92 H92A 107.7 . .
C91 C92 H92B 107.7 . .
C93 C92 H92B 107.7 . .
H92A C92 H92B 107.1 . .
N94 C93 C92 119.7(12) . .
N94 C93 H93A 107.4 . .
C92 C93 H93A 107.4 . .
N94 C93 H93B 107.4 . .
C92 C93 H93B 107.4 . .
H93A C93 H93B 106.9 . .
C93 N94 C95 123.1(12) . .
C93 N94 H94A 106.5 . .
C95 N94 H94A 106.5 . .
C93 N94 H94B 106.5 . .
C95 N94 H94B 106.5 . .
H94A N94 H94B 106.5 . .
C96 C95 N94 118.5(12) . .
C96 C95 H95A 107.7 . .
N94 C95 H95A 107.7 . .
C96 C95 H95B 107.7 . .
N94 C95 H95B 107.7 . .
H95A C95 H95B 107.1 . .
C95 C96 C97 119.4(15) . .
C95 C96 H96A 107.5 . .
C97 C96 H96A 107.5 . .
C95 C96 H96B 107.5 . .
C97 C96 H96B 107.5 . .
H96A C96 H96B 107 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O2A Ni1A O2A 180 5_766 .
O2A Ni1A O1A 91.3(4) 5_766 5_766
O2A Ni1A O1A 88.7(4) . 5_766
O2A Ni1A O1A 88.7(4) 5_766 .
O2A Ni1A O1A 91.3(4) . .
O1A Ni1A O1A 180 5_766 .
O2A Ni1A N80 91.6(4) 5_766 .
O2A Ni1A N80 88.4(4) . .
O1A Ni1A N80 89.8(3) 5_766 .
O1A Ni1A N80 90.2(3) . .
O2A Ni1A N80 88.4(4) 5_766 5_766
O2A Ni1A N80 91.6(4) . 5_766
O1A Ni1A N80 90.2(3) 5_766 5_766
O1A Ni1A N80 89.8(3) . 5_766
N80 Ni1A N80 180.0(5) . 5_766
C2A O1A Ni1A 122.3(10) . .
C4A O2A Ni1A 123.3(10) . .
F1A C1A F2A 109(2) . .
F1A C1A F3A 108.2(18) . .
F2A C1A F3A 102.7(16) . .
F1A C1A C2A 112.2(14) . .
F2A C1A C2A 112.0(15) . .
F3A C1A C2A 112.4(19) . .
O1A C2A C3A 129.9(15) . .
O1A C2A C1A 111.7(16) . .
C3A C2A C1A 118.4(16) . .
C2A C3A C4A 124.4(15) . .
C2A C3A H3A1 117.8 . .
C4A C3A H3A1 117.8 . .
O2A C4A C3A 126.7(16) . .
O2A C4A C5A 114.2(19) . .
C3A C4A C5A 119.1(18) . .
F6B C5A F5B 117(4) . .
F4A C5A F5A 110(4) . .
F6B C5A F4B 109(4) . .
F5B C5A F4B 103(4) . .
F4A C5A F6A 104(4) . .
F5A C5A F6A 102(3) . .
F4A C5A C4A 114(3) . .
F6B C5A C4A 107(3) . .
F5B C5A C4A 110(3) . .
F5A C5A C4A 110(3) . .
F4B C5A C4A 112(3) . .
F6A C5A C4A 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 F8 1.902(5) .
Cr1 O30 1.937(7) .
Cr1 O3 1.959(7) .
Cr1 F1 1.972(5) .
Cr1 O32 1.973(7) .
Cr1 O1 1.986(7) .
Cr2 F1 1.915(5) .
Cr2 F2 1.924(5) .
Cr2 O2 1.936(8) .
Cr2 O4 1.951(8) .
Cr2 O5 1.966(8) .
Cr2 O7 1.972(8) .
Cr3 F2 1.926(5) .
Cr3 F3 1.930(5) .
Cr3 O6 1.943(7) .
Cr3 O9 1.955(8) .
Cr3 O8 1.957(8) .
Cr3 O11 1.966(8) .
Cr4 F3 1.916(5) .
Cr4 F4 1.923(5) .
Cr4 O12 1.944(8) .
Cr4 O13 1.946(7) .
Cr4 O10 1.948(8) .
Cr4 O15 1.949(8) .
Cr5 F4 1.919(5) .
Cr5 F5 1.926(5) .
Cr5 O17 1.944(7) .
Cr5 O19 1.958(7) .
Cr5 O16 1.959(7) .
Cr5 O14 1.962(7) .
Cr6 F6 1.921(5) .
Cr6 F5 1.924(5) .
Cr6 O21 1.940(7) .
Cr6 O23 1.953(7) .
Cr6 O18 1.955(7) .
Cr6 O20 1.966(7) .
Cr7 F7 1.882(5) .
Cr7 O25 1.932(7) .
Cr7 O27 1.947(7) .
Cr7 F6 1.948(5) .
Cr7 O22 1.970(7) .
Cr7 O24 1.992(7) .
Cr8 O29 1.981(7) .
Cr8 O26 2.003(7) .
Cr8 O31 2.018(7) .
Cr8 O28 2.018(7) .
Cr8 F7 2.024(5) .
Cr8 F8 2.032(5) .
O1 C1 1.250(15) .
O2 C1 1.267(15) .
O3 C6 1.274(13) .
O4 C6 1.273(13) .
O5 C11 1.247(15) .
O6 C11 1.258(15) .
O7 C16 1.247(14) .
O8 C16 1.247(14) .
O9 C21 1.239(13) .
O10 C21 1.252(13) .
O11 C26 1.258(13) .
O12 C26 1.254(13) .
O13 C31 1.252(13) .
O14 C31 1.247(13) .
O15 C36 1.277(12) .
O16 C36 1.257(12) .
O17 C41 1.262(13) .
O18 C41 1.272(13) .
O19 C46 1.270(11) .
O20 C46 1.262(11) .
O21 C51 1.252(13) .
O22 C51 1.257(13) .
O23 C56 1.263(12) .
O24 C56 1.247(12) .
O25 C61 1.274(12) .
O26 C61 1.226(12) .
O27 C66 1.244(12) .
O28 C66 1.258(12) .
O29 C71 1.240(13) .
O30 C71 1.263(13) .
O31 C76 1.258(12) .
O32 C76 1.256(12) .
C1 C2 1.540(16) .
C2 C4 1.439(14) .
C2 C3 1.468(14) .
C2 C5 1.506(14) .
C3 H3A 0.96 .
C3 H3B 0.96 .
C3 H3C 0.96 .
C4 H4A 0.96 .
C4 H4B 0.96 .
C4 H4C 0.96 .
C5 H5A 0.96 .
C5 H5B 0.96 .
C5 H5C 0.96 .
C6 C7 1.520(17) .
C7 C9 1.470(13) .
C7 C8 1.486(13) .
C7 C10 1.495(13) .
C8 H8A 0.96 .
C8 H8B 0.96 .
C8 H8C 0.96 .
C9 H9A 0.96 .
C9 H9B 0.96 .
C9 H9C 0.96 .
C10 H10A 0.96 .
C10 H10B 0.96 .
C10 H10C 0.96 .
C11 C12 1.529(16) .
C12 C14 1.451(13) .
C12 C13 1.494(13) .
C12 C15 1.498(13) .
C13 H13A 0.96 .
C13 H13B 0.96 .
C13 H13C 0.96 .
C14 H14A 0.96 .
C14 H14B 0.96 .
C14 H14C 0.96 .
C15 H15A 0.96 .
C15 H15B 0.96 .
C15 H15C 0.96 .
C16 C17 1.545(17) .
C17 C19 1.457(13) .
C17 C20 1.485(13) .
C17 C18 1.513(13) .
C18 H18A 0.96 .
C18 H18B 0.96 .
C18 H18C 0.96 .
C19 H19A 0.96 .
C19 H19B 0.96 .
C19 H19C 0.96 .
C20 H20A 0.96 .
C20 H20B 0.96 .
C20 H20C 0.96 .
C21 C22 1.555(15) .
C22 C25 1.478(13) .
C22 C24 1.487(13) .
C22 C23 1.490(13) .
C23 H23A 0.96 .
C23 H23B 0.96 .
C23 H23C 0.96 .
C24 H24A 0.96 .
C24 H24B 0.96 .
C24 H24C 0.96 .
C25 H25A 0.96 .
C25 H25B 0.96 .
C25 H25C 0.96 .
C26 C27 1.514(17) .
C27 C29 1.466(13) .
C27 C28 1.475(13) .
C27 C30 1.503(14) .
C28 H28A 0.96 .
C28 H28B 0.96 .
C28 H28C 0.96 .
C29 H29A 0.96 .
C29 H29B 0.96 .
C29 H29C 0.96 .
C30 H30A 0.96 .
C30 H30B 0.96 .
C30 H30C 0.96 .
C31 C32 1.528(16) .
C32 C34 1.471(13) .
C32 C33 1.499(13) .
C32 C35 1.506(13) .
C33 H33A 0.96 .
C33 H33B 0.96 .
C33 H33C 0.96 .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C35 H35A 0.96 .
C35 H35B 0.96 .
C35 H35C 0.96 .
C36 C37 1.506(15) .
C37 C39 1.476(13) .
C37 C38 1.482(12) .
C37 C40 1.499(13) .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C39 H39A 0.96 .
C39 H39B 0.96 .
C39 H39C 0.96 .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
C41 C42 1.511(15) .
C42 C44 1.469(12) .
C42 C43 1.490(13) .
C42 C45 1.495(13) .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
C44 H44A 0.96 .
C44 H44B 0.96 .
C44 H44C 0.96 .
C45 H45A 0.96 .
C45 H45B 0.96 .
C45 H45C 0.96 .
C46 C47 1.525(13) .
C47 C49 1.490(12) .
C47 C48 1.492(12) .
C47 C50 1.500(12) .
C48 H48A 0.96 .
C48 H48B 0.96 .
C48 H48C 0.96 .
C49 H49A 0.96 .
C49 H49B 0.96 .
C49 H49C 0.96 .
C50 H50A 0.96 .
C50 H50B 0.96 .
C50 H50C 0.96 .
C51 C52 1.522(14) .
C52 C55 1.461(13) .
C52 C53 1.471(13) .
C52 C54 1.484(14) .
C53 H53A 0.96 .
C53 H53B 0.96 .
C53 H53C 0.96 .
C54 H54A 0.96 .
C54 H54B 0.96 .
C54 H54C 0.96 .
C55 H55A 0.96 .
C55 H55B 0.96 .
C55 H55C 0.96 .
C56 C57 1.528(15) .
C57 C59 1.462(13) .
C57 C58 1.473(12) .
C57 C60 1.510(13) .
C58 H58A 0.96 .
C58 H58B 0.96 .
C58 H58C 0.96 .
C59 H59A 0.96 .
C59 H59B 0.96 .
C59 H59C 0.96 .
C60 H60A 0.96 .
C60 H60B 0.96 .
C60 H60C 0.96 .
C61 C62 1.533(14) .
C62 C64 1.446(13) .
C62 C65 1.477(13) .
C62 C63 1.495(13) .
C63 H63A 0.96 .
C63 H63B 0.96 .
C63 H63C 0.96 .
C64 H64A 0.96 .
C64 H64B 0.96 .
C64 H64C 0.96 .
C65 H65A 0.96 .
C65 H65B 0.96 .
C65 H65C 0.96 .
C66 C67 1.525(14) .
C67 C69 1.463(13) .
C67 C68 1.484(13) .
C67 C70 1.498(12) .
C68 H68A 0.96 .
C68 H68B 0.96 .
C68 H68C 0.96 .
C69 H69A 0.96 .
C69 H69B 0.96 .
C69 H69C 0.96 .
C70 H70A 0.96 .
C70 H70B 0.96 .
C70 H70C 0.96 .
C71 C72 1.535(15) .
C72 C74 1.471(13) .
C72 C73 1.493(13) .
C72 C75 1.500(13) .
C73 H73A 0.96 .
C73 H73B 0.96 .
C73 H73C 0.96 .
C74 H74A 0.96 .
C74 H74B 0.96 .
C74 H74C 0.96 .
C75 H75A 0.96 .
C75 H75B 0.96 .
C75 H75C 0.96 .
C76 C77 1.510(14) .
C77 C82 1.371(15) .
C77 C78 1.390(14) .
C78 C79 1.383(16) .
C78 H78 0.93 .
C79 N80 1.327(15) .
C79 H79 0.93 .
N80 C81 1.338(15) .
N80 Ni1A 2.074(9) .
C81 C82 1.399(16) .
C81 H81 0.93 .
C82 H82 0.93 .
C91 C92 1.39(2) .
C91 H91A 0.96 .
C91 H91B 0.96 .
C91 H91C 0.96 .
C92 C93 1.46(2) .
C92 H92A 0.97 .
C92 H92B 0.97 .
C93 N94 1.396(18) .
C93 H93A 0.97 .
C93 H93B 0.97 .
N94 C95 1.438(17) .
N94 H94A 0.97 .
N94 H94B 0.97 .
C95 C96 1.43(2) .
C95 H95A 0.97 .
C95 H95B 0.97 .
C96 C97 1.48(2) .
C96 H96A 0.97 .
C96 H96B 0.97 .
C97 H97A 0.96 .
C97 H97B 0.96 .
C97 H97C 0.96 .
Ni1A O2A 2.019(10) 5_766
Ni1A O2A 2.019(10) .
Ni1A O1A 2.034(9) 5_766
Ni1A O1A 2.034(9) .
Ni1A N80 2.074(9) 5_766
O1A C2A 1.248(18) .
O2A C4A 1.266(17) .
F1A C1A 1.26(2) .
F2A C1A 1.29(2) .
F3A C1A 1.31(2) .
C1A C2A 1.55(2) .
C2A C3A 1.34(2) .
C3A C4A 1.41(2) .
C3A H3A1 0.93 .
C4A C5A 1.51(3) .
C5A F4A 1.26(4) .
C5A F6B 1.30(5) .
C5A F5B 1.31(5) .
C5A F5A 1.32(5) .
C5A F4B 1.35(5) .
C5A F6A 1.38(4) .
