#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:02:50 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126375.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_7126375
loop_
_publ_author_name
'Jacob, Samuel I.'
'Douair, Iskander'
'Wu, Guang'
'Maron, Laurent'
'Ménard, Gabriel'
_publ_section_title
;
 A tetranuclear nickel cluster isolated in multiple high-valent states.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8182
_journal_page_last               8185
_journal_paper_doi               10.1039/d0cc01699c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C82 H59 N8 Ni4 O6, 4(C H2 Cl2), C3 H3, F6 P'
_chemical_formula_sum            'C89 H70 Cl8 F6 N8 Ni4 O6 P'
_chemical_formula_weight         2010.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2019-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                112.704(2)
_cell_angle_beta                 92.701(3)
_cell_angle_gamma                103.281(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2332(15)
_cell_length_b                   16.4798(17)
_cell_length_c                   19.285(2)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      2.54
_cell_volume                     4014.6(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      109.99
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_av_unetI/netI     0.2996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28568
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.8260
_diffrn_reflns_theta_max         24.826
_diffrn_reflns_theta_min         1.158
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.7928.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.6634
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056.2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.3704
_refine_diff_density_min         -2.4123
_refine_diff_density_rms         0.4736
_refine_ls_d_res_high            0.8464
_refine_ls_d_res_low             17.5856
_refine_ls_goodness_of_fit_ref   1.0202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    133
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         13601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0202
_refine_ls_R_factor_all          0.2391
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.0171
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5496
_reflns_number_total             13601
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc01699c2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7126375--7126378.cif.'
_cod_database_code               7126375
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C50) = Uanis(C53)
Uanis(C1) = Uanis(C32)
Uanis(C5) = Uanis(C8)
Uanis(N6) = Uanis(N1)
Uanis(C69) = Uanis(C58)
3.a Ternary CH refined with riding coordinates:
 N6(H6a), N1(H1), N4(H4), N5(H5a)
3.b Secondary CH2 refined with riding coordinates:
 C83(H83a,H83b), C84(H84a,H84b), C85(H85a,H85b), C86(H86a,H86b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58), C59(H59),
  C60(H60), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C75(H75),
 C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C87(H87), C88(H88), C89(H89)
3.d Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C62(H62a,H62b,H62c), C63(H63a,H63b,
 H63c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.3639(7) 0.3852(8) 0.8969(6) 0.020(2) Uani 1.000000 .
C2 C 0.2933(7) 0.3063(7) 0.8478(6) 0.016(3) Uani 1.000000 .
C3 C 0.2874(7) 0.2710(8) 0.7676(6) 0.021(3) Uani 1.000000 .
H3 H 0.2402(7) 0.2144(8) 0.7394(6) 0.025(3) Uiso 1.000000 R
C4 C 0.3282(7) 0.2658(7) 0.6478(6) 0.017(3) Uani 1.000000 .
C5 C 0.2559(8) 0.1915(7) 0.5988(6) 0.023(2) Uani 1.000000 .
H5 H 0.2019(8) 0.1656(7) 0.6177(6) 0.027(3) Uiso 1.000000 R
C6 C 0.2616(8) 0.1547(8) 0.5225(6) 0.028(3) Uani 1.000000 .
H6 H 0.2103(8) 0.1046(8) 0.4888(6) 0.033(4) Uiso 1.000000 R
C7 C 0.3414(8) 0.1898(8) 0.4940(7) 0.031(3) Uani 1.000000 .
H7 H 0.3474(8) 0.1617(8) 0.4418(7) 0.037(4) Uiso 1.000000 R
C8 C 0.4111(8) 0.2658(7) 0.5431(6) 0.023(2) Uani 1.000000 .
H8 H 0.4661(8) 0.2907(7) 0.5244(6) 0.027(3) Uiso 1.000000 R
C9 C 0.4034(8) 0.3067(8) 0.6186(6) 0.021(3) Uani 1.000000 .
C10 C 0.2238(7) 0.2590(8) 0.8797(6) 0.021(3) Uani 1.000000 .
H10 H 0.1781(7) 0.2034(8) 0.8470(6) 0.025(3) Uiso 1.000000 R
C11 C 0.2216(7) 0.2918(8) 0.9561(6) 0.024(3) Uani 1.000000 .
C12 C 0.2927(7) 0.3720(8) 1.0047(6) 0.023(3) Uani 1.000000 .
H12 H 0.2928(7) 0.3950(8) 1.0581(6) 0.028(4) Uiso 1.000000 R
C13 C 0.3628(7) 0.4177(7) 0.9747(6) 0.017(3) Uani 1.000000 .
H13 H 0.4104(7) 0.4717(7) 1.0079(6) 0.021(3) Uiso 1.000000 R
C14 C 0.1471(7) 0.2459(8) 0.9906(6) 0.022(3) Uani 1.000000 .
C15 C 0.1732(8) 0.2302(8) 1.0535(6) 0.028(3) Uani 1.000000 .
H15 H 0.2395(8) 0.2516(8) 1.0771(6) 0.034(4) Uiso 1.000000 R
C16 C 0.1026(8) 0.1830(8) 1.0827(6) 0.028(3) Uani 1.000000 .
H16 H 0.1214(8) 0.1728(8) 1.1259(6) 0.034(4) Uiso 1.000000 R
C17 C 0.0078(8) 0.1518(8) 1.0499(7) 0.029(3) Uani 1.000000 .
H17 H -0.0383(8) 0.1181(8) 1.0696(7) 0.035(4) Uiso 1.000000 R
C18 C -0.0241(8) 0.1679(8) 0.9879(6) 0.024(3) Uani 1.000000 .
C19 C 0.0484(8) 0.2155(8) 0.9591(6) 0.025(3) Uani 1.000000 .
C20 C -0.1312(7) 0.1306(8) 0.9497(6) 0.023(3) Uani 1.000000 .
C21 C -0.1966(8) 0.1672(9) 1.0093(7) 0.038(4) Uani 1.000000 .
H21a H -0.181(4) 0.155(4) 1.0539(18) 0.058(5) Uiso 1.000000 GR
H21b H -0.185(4) 0.2331(12) 1.025(3) 0.058(5) Uiso 1.000000 GR
H21c H -0.2653(8) 0.136(4) 0.9873(15) 0.058(5) Uiso 1.000000 GR
C22 C -0.1576(8) 0.0259(8) 0.9168(6) 0.039(4) Uani 1.000000 .
H22a H -0.115(3) 0.0039(8) 0.879(3) 0.059(5) Uiso 1.000000 GR
H22b H -0.149(5) 0.0060(8) 0.9578(8) 0.059(5) Uiso 1.000000 GR
H22c H -0.2258(16) 0.0010(8) 0.892(3) 0.059(5) Uiso 1.000000 GR
C23 C -0.1460(7) 0.1608(8) 0.8853(6) 0.021(3) Uani 1.000000 .
C24 C -0.0675(7) 0.2116(7) 0.8644(6) 0.019(3) Uani 1.000000 .
C25 C -0.0798(7) 0.2351(7) 0.8030(6) 0.020(3) Uani 1.000000 .
C26 C -0.1716(7) 0.2033(7) 0.7597(6) 0.024(3) Uani 1.000000 .
H26 H -0.1806(7) 0.2168(7) 0.7166(6) 0.029(4) Uiso 1.000000 R
C27 C -0.2509(7) 0.1521(8) 0.7779(7) 0.031(3) Uani 1.000000 .
H27 H -0.3133(7) 0.1296(8) 0.7475(7) 0.037(4) Uiso 1.000000 R
C28 C -0.2359(8) 0.1349(8) 0.8422(7) 0.029(3) Uani 1.000000 .
H28 H -0.2906(8) 0.1036(8) 0.8570(7) 0.035(4) Uiso 1.000000 R
C29 C 0.0041(8) 0.2911(8) 0.7820(6) 0.022(3) Uani 1.000000 .
C30 C 0.0132(7) 0.2652(8) 0.7043(6) 0.021(3) Uani 1.000000 .
H30 H -0.0336(7) 0.2137(8) 0.6673(6) 0.026(4) Uiso 1.000000 R
C31 C 0.0882(7) 0.3127(8) 0.6810(6) 0.026(3) Uani 1.000000 .
H31 H 0.0925(7) 0.2933(8) 0.6283(6) 0.031(4) Uiso 1.000000 R
C32 C 0.1575(7) 0.3882(8) 0.7332(6) 0.020(2) Uani 1.000000 .
C33 C 0.1505(7) 0.4175(8) 0.8127(7) 0.022(3) Uani 1.000000 .
C34 C 0.0714(7) 0.3661(7) 0.8339(6) 0.020(3) Uani 1.000000 .
H34 H 0.0652(7) 0.3849(7) 0.8862(6) 0.024(3) Uiso 1.000000 R
C35 C 0.2201(7) 0.4920(8) 0.8699(6) 0.021(3) Uani 1.000000 .
H35 H 0.2097(7) 0.5078(8) 0.9213(6) 0.025(3) Uiso 1.000000 R
C36 C 0.3635(7) 0.6148(8) 0.9193(6) 0.020(3) Uani 1.000000 .
C37 C 0.3583(8) 0.6414(8) 0.9959(6) 0.023(3) Uani 1.000000 .
H37 H 0.3072(8) 0.6082(8) 1.0124(6) 0.028(4) Uiso 1.000000 R
C38 C 0.4273(8) 0.7159(8) 1.0481(7) 0.031(3) Uani 1.000000 .
H38 H 0.4233(8) 0.7361(8) 1.1008(7) 0.037(4) Uiso 1.000000 R
C39 C 0.5047(8) 0.7623(8) 1.0221(7) 0.037(4) Uani 1.000000 .
H39 H 0.5545(8) 0.8121(8) 1.0580(7) 0.044(4) Uiso 1.000000 R
C40 C 0.5087(7) 0.7366(8) 0.9470(7) 0.024(3) Uani 1.000000 .
H40 H 0.5598(7) 0.7701(8) 0.9307(7) 0.029(4) Uiso 1.000000 R
C41 C 0.4399(7) 0.6629(8) 0.8938(7) 0.020(3) Uani 1.000000 .
C42 C 0.6640(7) 0.4935(8) 0.5723(6) 0.020(3) Uani 1.000000 .
C43 C 0.6622(7) 0.5731(7) 0.5609(6) 0.017(3) Uani 1.000000 .
C44 C 0.5849(7) 0.6148(8) 0.5781(6) 0.022(3) Uani 1.000000 .
C45 C 0.7428(7) 0.6160(8) 0.5344(6) 0.019(3) Uani 1.000000 .
H45 H 0.7411(7) 0.6696(8) 0.5274(6) 0.023(3) Uiso 1.000000 R
C46 C 0.8218(7) 0.5827(7) 0.5189(6) 0.017(3) Uani 1.000000 .
C47 C 0.8233(7) 0.5032(8) 0.5295(6) 0.024(3) Uani 1.000000 .
H47 H 0.8783(7) 0.4792(8) 0.5196(6) 0.029(4) Uiso 1.000000 R
C48 C 0.7449(7) 0.4588(8) 0.5544(6) 0.024(3) Uani 1.000000 .
H48 H 0.7465(7) 0.4040(8) 0.5593(6) 0.029(4) Uiso 1.000000 R
C49 C 0.4331(8) 0.6325(8) 0.6219(6) 0.019(3) Uani 1.000000 .
C50 C 0.4309(8) 0.7092(8) 0.6109(6) 0.027(2) Uani 1.000000 .
H50 H 0.4832(8) 0.7380(8) 0.5922(6) 0.033(3) Uiso 1.000000 R
C51 C 0.3524(8) 0.7438(8) 0.6272(6) 0.025(3) Uani 1.000000 .
H51 H 0.3520(8) 0.7990(8) 0.6224(6) 0.030(4) Uiso 1.000000 R
C52 C 0.2726(8) 0.6999(9) 0.6508(7) 0.036(3) Uani 1.000000 .
H52 H 0.2167(8) 0.7227(9) 0.6591(7) 0.043(4) Uiso 1.000000 R
C53 C 0.2764(8) 0.6226(8) 0.6620(6) 0.027(2) Uani 1.000000 .
H53 H 0.2236(8) 0.5927(8) 0.6795(6) 0.033(3) Uiso 1.000000 R
C54 C 0.3569(8) 0.5892(8) 0.6479(6) 0.026(3) Uani 1.000000 .
C55 C 0.9114(7) 0.6286(8) 0.4942(6) 0.019(3) Uani 1.000000 .
C56 C 0.9536(7) 0.7220(8) 0.5263(6) 0.018(3) Uani 1.000000 .
C57 C 1.0417(7) 0.7599(8) 0.5059(7) 0.023(3) Uani 1.000000 .
C58 C 1.0809(8) 0.7050(9) 0.4525(7) 0.028(2) Uani 1.000000 .
H58 H 1.1405(8) 0.7306(9) 0.4392(7) 0.033(3) Uiso 1.000000 R
C59 C 1.0387(8) 0.6126(9) 0.4157(7) 0.033(3) Uani 1.000000 .
H59 H 1.0673(8) 0.5760(9) 0.3759(7) 0.039(4) Uiso 1.000000 R
C60 C 0.9535(7) 0.5725(8) 0.4368(7) 0.027(3) Uani 1.000000 .
H60 H 0.9247(7) 0.5085(8) 0.4127(7) 0.033(4) Uiso 1.000000 R
C61 C 1.0885(7) 0.8624(8) 0.5457(6) 0.024(3) Uani 1.000000 .
C62 C 1.1926(7) 0.8782(9) 0.5837(7) 0.039(4) Uani 1.000000 .
H62a H 1.2248(19) 0.9439(9) 0.608(3) 0.059(5) Uiso 1.000000 GR
H62b H 1.1892(8) 0.853(4) 0.622(3) 0.059(5) Uiso 1.000000 GR
H62c H 1.2299(17) 0.848(4) 0.5451(10) 0.059(5) Uiso 1.000000 GR
C63 C 1.0960(8) 0.9054(8) 0.4858(7) 0.039(4) Uani 1.000000 .
H63a H 1.0303(8) 0.897(4) 0.462(3) 0.058(6) Uiso 1.000000 GR
H63b H 1.129(5) 0.9708(12) 0.5113(9) 0.058(6) Uiso 1.000000 GR
H63c H 1.133(4) 0.875(3) 0.447(2) 0.058(6) Uiso 1.000000 GR
C64 C 1.0332(7) 0.9123(8) 0.6048(6) 0.020(3) Uani 1.000000 .
C65 C 0.9454(7) 0.8647(8) 0.6206(6) 0.020(3) Uani 1.000000 .
C66 C 0.8950(7) 0.9112(8) 0.6767(6) 0.019(3) Uani 1.000000 .
C67 C 0.9274(7) 1.0025(8) 0.7135(7) 0.030(3) Uani 1.000000 .
H67 H 0.8912(7) 1.0351(8) 0.7493(7) 0.037(4) Uiso 1.000000 R
C68 C 1.0140(8) 1.0498(8) 0.6993(6) 0.029(3) Uani 1.000000 .
H68 H 1.0379(8) 1.1141(8) 0.7268(6) 0.034(4) Uiso 1.000000 R
C69 C 1.0634(8) 1.0042(9) 0.6467(7) 0.028(2) Uani 1.000000 .
H69 H 1.1223(8) 1.0378(9) 0.6384(7) 0.033(3) Uiso 1.000000 R
C70 C 0.8092(7) 0.8589(7) 0.6984(6) 0.018(3) Uani 1.000000 .
C71 C 0.7242(7) 0.8889(8) 0.7132(6) 0.021(3) Uani 1.000000 .
H71 H 0.7195(7) 0.9421(8) 0.7065(6) 0.026(3) Uiso 1.000000 R
C72 C 0.6472(8) 0.8431(7) 0.7371(6) 0.022(3) Uani 1.000000 .
H72 H 0.5905(8) 0.8646(7) 0.7456(6) 0.027(3) Uiso 1.000000 R
C73 C 0.6526(7) 0.7646(8) 0.7488(6) 0.024(3) Uani 1.000000 .
C74 C 0.7370(8) 0.7331(8) 0.7344(6) 0.021(3) Uani 1.000000 .
C75 C 0.8137(7) 0.7834(7) 0.7091(6) 0.021(3) Uani 1.000000 .
H75 H 0.8706(7) 0.7625(7) 0.6993(6) 0.025(4) Uiso 1.000000 R
C76 C 0.7525(8) 0.6547(8) 0.7414(6) 0.028(3) Uani 1.000000 .
H76 H 0.8115(8) 0.6390(8) 0.7286(6) 0.034(4) Uiso 1.000000 R
C77 C 0.7109(8) 0.5249(7) 0.7723(6) 0.019(3) Uani 1.000000 .
C78 C 0.7929(8) 0.4942(8) 0.7556(6) 0.026(3) Uani 1.000000 .
H78 H 0.8417(8) 0.5230(8) 0.7343(6) 0.031(4) Uiso 1.000000 R
C79 C 0.8022(8) 0.4222(9) 0.7701(7) 0.034(3) Uani 1.000000 .
H79 H 0.8576(8) 0.3995(9) 0.7576(7) 0.041(4) Uiso 1.000000 R
C80 C 0.7322(8) 0.3803(9) 0.8031(6) 0.033(3) Uani 1.000000 .
H80 H 0.7414(8) 0.3311(9) 0.8144(6) 0.039(4) Uiso 1.000000 R
C81 C 0.6510(8) 0.4098(9) 0.8190(6) 0.032(3) Uani 1.000000 .
H81 H 0.6024(8) 0.3805(9) 0.8401(6) 0.038(4) Uiso 1.000000 R
C82 C 0.6395(7) 0.4839(8) 0.8040(6) 0.019(3) Uani 1.000000 .
C83 C 0.5765(11) 0.1260(10) 0.5564(11) 0.087(6) Uani 1.000000 .
H83a H 0.5221(11) 0.1183(10) 0.5854(11) 0.105(7) Uiso 1.000000 R
H83b H 0.5478(11) 0.1115(10) 0.5038(11) 0.105(7) Uiso 1.000000 R
C84 C 0.0708(9) 0.6840(9) 0.7825(7) 0.047(4) Uani 1.000000 .
H84a H 0.1381(9) 0.7227(9) 0.7900(7) 0.056(5) Uiso 1.000000 R
H84b H 0.0350(9) 0.7198(9) 0.8203(7) 0.056(5) Uiso 1.000000 R
C85 C 0.1820(15) 1.0010(13) 0.8280(11) 0.153(11) Uani 1.000000 .
H85a H 0.2335(15) 1.0026(13) 0.7955(11) 0.183(14) Uiso 1.000000 R
H85b H 0.1468(15) 1.0455(13) 0.8262(11) 0.183(14) Uiso 1.000000 R
C86 C 0.4497(14) 0.9397(18) 0.8721(16) 0.180(12) Uani 1.000000 .
H86a H 0.4558(14) 0.9466(18) 0.8236(16) 0.216(14) Uiso 1.000000 R
H86b H 0.4213(14) 0.9883(18) 0.9043(16) 0.216(14) Uiso 1.000000 R
C87 C 0.9439(11) 0.5193(12) 0.9520(8) 0.054(4) Uani 1.000000 .
H87 H 0.9035(11) 0.5325(12) 0.9194(8) 0.065(5) Uiso 1.000000 R
C88 C 0.9124(9) 0.4405(10) 0.9646(8) 0.045(4) Uani 1.000000 .
H88 H 0.8513(9) 0.3989(10) 0.9381(8) 0.054(5) Uiso 1.000000 R
C89 C 0.9643(12) 0.4213(9) 1.0122(8) 0.046(4) Uani 1.000000 .
H89 H 0.9397(12) 0.3684(9) 1.0216(8) 0.055(5) Uiso 1.000000 R
Cl1 Cl 0.6470(3) 0.2403(3) 0.5980(3) 0.0722(13) Uani 1.000000 .
Cl2 Cl 0.6431(3) 0.0500(3) 0.5539(3) 0.0800(14) Uani 1.000000 .
Cl3 Cl 0.0125(2) 0.6542(2) 0.68989(19) 0.0417(9) Uani 1.000000 .
Cl4 Cl 0.0748(2) 0.5863(3) 0.7970(2) 0.0517(10) Uani 1.000000 .
Cl5 Cl 0.1027(3) 0.8971(3) 0.7863(2) 0.0819(15) Uani 1.000000 .
Cl6 Cl 0.2370(4) 1.0394(3) 0.9149(3) 0.0893(16) Uani 1.000000 .
Cl7 Cl 0.3687(4) 0.8377(4) 0.8525(3) 0.1097(19) Uani 1.000000 .
Cl8 Cl 0.5617(3) 0.9590(4) 0.9150(3) 0.0984(17) Uani 1.000000 .
F1 F 0.3522(8) 0.0857(7) 0.6821(7) 0.142(5) Uani 1.000000 .
F2 F 0.3866(9) 0.1236(8) 0.7993(7) 0.143(5) Uani 1.000000 .
F3 F 0.5124(8) 0.0662(10) 0.7831(9) 0.198(8) Uani 1.000000 .
F4 F 0.4765(12) 0.0151(10) 0.6606(8) 0.211(8) Uani 1.000000 .
F5 F 0.3694(6) -0.0226(7) 0.7235(5) 0.088(3) Uani 1.000000 .
F6 F 0.4974(7) 0.1701(7) 0.7360(6) 0.111(4) Uani 1.000000 .
N1 N 0.4714(6) 0.3898(6) 0.6715(5) 0.0182(16) Uani 1.000000 .
N2 N 0.3399(6) 0.3079(6) 0.7281(5) 0.021(2) Uani 1.000000 .
N3 N 0.2976(6) 0.5403(6) 0.8567(5) 0.019(2) Uani 1.000000 .
N4 N 0.3690(5) 0.5141(6) 0.6638(5) 0.016(2) Uani 1.000000 .
N5 N 0.4408(6) 0.6279(6) 0.8126(5) 0.017(2) Uani 1.000000 .
N6 N 0.5549(6) 0.5174(6) 0.8149(5) 0.0182(16) Uani 1.000000 .
N7 N 0.5075(6) 0.5859(6) 0.6076(5) 0.020(2) Uani 1.000000 .
N8 N 0.6890(6) 0.6018(6) 0.7650(5) 0.023(2) Uani 1.000000 .
Ni3 Ni 0.44176(9) 0.41505(10) 0.77188(8) 0.0194(4) Uani 1.000000 .
Ni4 Ni 0.33639(9) 0.52372(10) 0.76186(8) 0.0203(4) Uani 1.000000 .
Ni2 Ni 0.56784(10) 0.61815(10) 0.78910(8) 0.0204(4) Uani 1.000000 .
Ni1 Ni 0.48793(9) 0.48714(10) 0.63553(8) 0.0199(4) Uani 1.000000 .
O1 O 0.4323(4) 0.4322(5) 0.8709(4) 0.0191(19) Uani 1.000000 .
O2 O 0.2278(5) 0.4319(5) 0.7076(4) 0.023(2) Uani 1.000000 .
O3 O 0.0258(5) 0.2382(5) 0.9002(4) 0.026(2) Uani 1.000000 .
O4 O 0.5962(5) 0.4507(5) 0.5996(4) 0.0214(19) Uani 1.000000 .
O5 O 0.5780(5) 0.7237(5) 0.7732(4) 0.024(2) Uani 1.000000 .
O6 O 0.9081(5) 0.7731(5) 0.5817(4) 0.023(2) Uani 1.000000 .
P1 P 0.4338(3) 0.0742(4) 0.7294(3) 0.0741(16) Uani 1.000000 .
H6a H 0.5543(6) 0.5406(6) 0.8671(5) 0.0218(19) Uiso 1.000000 R
H1 H 0.5315(6) 0.3766(6) 0.6715(5) 0.0218(19) Uiso 1.000000 R
H4 H 0.3207(5) 0.4642(6) 0.6294(5) 0.019(3) Uiso 1.000000 R
H5a H 0.4284(6) 0.6723(6) 0.7977(5) 0.020(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
C13 C1 C2 119.8(9) . . ?
O1 C1 C2 121.9(10) . . ?
O1 C1 C13 118.3(9) . . ?
C3 C2 C1 123.0(9) . . ?
C10 C2 C1 118.7(10) . . ?
C10 C2 C3 118.3(10) . . ?
H3 C3 C2 116.5(6) . . ?
N2 C3 C2 127.0(10) . . ?
N2 C3 H3 116.5(6) . . ?
C9 C4 C5 119.3(10) . . ?
N2 C4 C5 128.4(9) . . ?
N2 C4 C9 112.3(9) . . ?
H5 C5 C4 120.0(6) . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 H5 120.0(6) . . ?
H6 C6 C5 119.6(6) . . ?
C7 C6 C5 120.9(10) . . ?
C7 C6 H6 119.6(7) . . ?
H7 C7 C6 120.8(7) . . ?
C8 C7 C6 118.3(11) . . ?
C8 C7 H7 120.8(7) . . ?
H8 C8 C7 119.3(7) . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 H8 119.3(6) . . ?
C8 C9 C4 119.5(10) . . ?
N1 C9 C4 116.9(10) . . ?
N1 C9 C8 123.6(9) . . ?
H10 C10 C2 119.3(7) . . ?
C11 C10 C2 121.5(10) . . ?
C11 C10 H10 119.3(6) . . ?
C12 C11 C10 119.0(9) . . ?
C14 C11 C10 122.6(10) . . ?
C14 C11 C12 118.5(10) . . ?
H12 C12 C11 119.9(6) . . ?
C13 C12 C11 120.3(10) . . ?
C13 C12 H12 119.9(7) . . ?
C12 C13 C1 120.7(10) . . ?
H13 C13 C1 119.7(6) . . ?
H13 C13 C12 119.7(7) . . ?
C15 C14 C11 121.5(10) . . ?
C19 C14 C11 120.6(10) . . ?
C19 C14 C15 117.9(9) . . ?
H15 C15 C14 119.8(6) . . ?
C16 C15 C14 120.5(11) . . ?
C16 C15 H15 119.8(7) . . ?
H16 C16 C15 119.7(7) . . ?
C17 C16 C15 120.6(11) . . ?
C17 C16 H16 119.7(6) . . ?
H17 C17 C16 119.1(6) . . ?
C18 C17 C16 121.9(10) . . ?
C18 C17 H17 119.1(6) . . ?
C19 C18 C17 116.6(10) . . ?
C20 C18 C17 121.7(9) . . ?
C20 C18 C19 121.5(10) . . ?
C18 C19 C14 122.4(10) . . ?
O3 C19 C14 115.4(8) . . ?
O3 C19 C18 122.1(10) . . ?
C21 C20 C18 109.2(10) . . ?
C22 C20 C18 108.4(10) . . ?
C22 C20 C21 110.6(9) . . ?
C23 C20 C18 110.6(8) . . ?
C23 C20 C21 109.1(9) . . ?
C23 C20 C22 109.0(9) . . ?
H21a C21 C20 109.5 . . ?
H21b C21 C20 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C20 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 C20 109.5 . . ?
H22b C22 C20 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C20 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C24 C23 C20 121.7(9) . . ?
C28 C23 C20 121.2(9) . . ?
C28 C23 C24 117.0(10) . . ?
C25 C24 C23 122.0(10) . . ?
O3 C24 C23 123.0(9) . . ?
O3 C24 C25 115.0(8) . . ?
C26 C25 C24 118.1(9) . . ?
C29 C25 C24 121.7(9) . . ?
C29 C25 C26 120.1(9) . . ?
H26 C26 C25 119.2(6) . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26 119.2(7) . . ?
H27 C27 C26 121.1(7) . . ?
C28 C27 C26 117.9(10) . . ?
C28 C27 H27 121.1(6) . . ?
C27 C28 C23 123.2(10) . . ?
H28 C28 C23 118.4(6) . . ?
H28 C28 C27 118.4(6) . . ?
C30 C29 C25 118.4(10) . . ?
C34 C29 C25 123.6(10) . . ?
C34 C29 C30 118.0(10) . . ?
H30 C30 C29 119.2(6) . . ?
C31 C30 C29 121.6(10) . . ?
C31 C30 H30 119.2(7) . . ?
H31 C31 C30 119.6(7) . . ?
C32 C31 C30 120.9(10) . . ?
C32 C31 H31 119.6(6) . . ?
C33 C32 C31 119.4(9) . . ?
O2 C32 C31 118.4(10) . . ?
O2 C32 C33 122.2(10) . . ?
C34 C33 C32 117.6(10) . . ?
C35 C33 C32 123.0(9) . . ?
C35 C33 C34 119.3(10) . . ?
C33 C34 C29 122.6(11) . . ?
H34 C34 C29 118.7(6) . . ?
H34 C34 C33 118.7(7) . . ?
H35 C35 C33 118.0(6) . . ?
N3 C35 C33 124.1(10) . . ?
N3 C35 H35 118.0(6) . . ?
C41 C36 C37 120.8(10) . . ?
N3 C36 C37 127.7(9) . . ?
N3 C36 C41 111.4(9) . . ?
H37 C37 C36 120.2(6) . . ?
C38 C37 C36 119.7(10) . . ?
C38 C37 H37 120.2(6) . . ?
H38 C38 C37 120.5(6) . . ?
C39 C38 C37 119.1(11) . . ?
C39 C38 H38 120.5(7) . . ?
H39 C39 C38 119.6(7) . . ?
C40 C39 C38 120.9(11) . . ?
C40 C39 H39 119.6(6) . . ?
H40 C40 C39 119.5(6) . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.5(6) . . ?
C40 C41 C36 118.5(10) . . ?
N5 C41 C36 116.7(9) . . ?
N5 C41 C40 124.8(9) . . ?
C48 C42 C43 117.6(9) . . ?
O4 C42 C43 124.9(10) . . ?
O4 C42 C48 117.5(10) . . ?
C44 C43 C42 122.4(9) . . ?
C45 C43 C42 119.5(10) . . ?
C45 C43 C44 118.0(10) . . ?
N7 C44 C43 124.9(10) . . ?
H45 C45 C43 118.9(7) . . ?
C46 C45 C43 122.3(10) . . ?
C46 C45 H45 118.9(6) . . ?
C47 C46 C45 118.3(9) . . ?
C55 C46 C45 124.1(10) . . ?
C55 C46 C47 117.6(10) . . ?
H47 C47 C46 119.6(6) . . ?
C48 C47 C46 120.8(11) . . ?
C48 C47 H47 119.6(7) . . ?
C47 C48 C42 121.5(10) . . ?
H48 C48 C42 119.3(6) . . ?
H48 C48 C47 119.3(7) . . ?
C54 C49 C50 121.2(11) . . ?
N7 C49 C50 127.2(9) . . ?
N7 C49 C54 111.6(10) . . ?
H50 C50 C49 120.6(6) . . ?
C51 C50 C49 118.8(10) . . ?
C51 C50 H50 120.6(7) . . ?
H51 C51 C50 119.3(7) . . ?
C52 C51 C50 121.4(11) . . ?
C52 C51 H51 119.3(7) . . ?
H52 C52 C51 120.6(7) . . ?
C53 C52 C51 118.8(11) . . ?
C53 C52 H52 120.6(7) . . ?
H53 C53 C52 120.1(7) . . ?
C54 C53 C52 119.8(10) . . ?
C54 C53 H53 120.1(6) . . ?
C53 C54 C49 119.8(11) . . ?
N4 C54 C49 117.3(11) . . ?
N4 C54 C53 122.7(9) . . ?
C56 C55 C46 123.3(10) . . ?
C60 C55 C46 117.7(10) . . ?
C60 C55 C56 119.0(10) . . ?
C57 C56 C55 120.7(11) . . ?
O6 C56 C55 116.0(9) . . ?
O6 C56 C57 123.2(10) . . ?
C58 C57 C56 118.9(11) . . ?
C61 C57 C56 119.0(11) . . ?
C61 C57 C58 122.1(9) . . ?
H58 C58 C57 118.7(7) . . ?
C59 C58 C57 122.6(11) . . ?
C59 C58 H58 118.7(7) . . ?
H59 C59 C58 120.1(7) . . ?
C60 C59 C58 119.9(12) . . ?
C60 C59 H59 120.1(8) . . ?
C59 C60 C55 118.8(11) . . ?
H60 C60 C55 120.6(6) . . ?
H60 C60 C59 120.6(8) . . ?
C62 C61 C57 108.4(10) . . ?
C63 C61 C57 109.8(9) . . ?
C63 C61 C62 108.3(8) . . ?
C64 C61 C57 113.8(8) . . ?
C64 C61 C62 108.9(9) . . ?
C64 C61 C63 107.4(10) . . ?
H62a C62 C61 109.5 . . ?
H62b C62 C61 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C61 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
H63a C63 C61 109.5 . . ?
H63b C63 C61 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C61 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
C65 C64 C61 121.1(10) . . ?
C69 C64 C61 122.7(10) . . ?
C69 C64 C65 116.2(11) . . ?
C66 C65 C64 120.9(11) . . ?
O6 C65 C64 121.2(10) . . ?
O6 C65 C66 117.9(9) . . ?
C67 C66 C65 119.2(10) . . ?
C70 C66 C65 120.1(10) . . ?
C70 C66 C67 120.6(11) . . ?
H67 C67 C66 119.8(7) . . ?
C68 C67 C66 120.3(12) . . ?
C68 C67 H67 119.8(8) . . ?
H68 C68 C67 120.0(8) . . ?
C69 C68 C67 119.9(12) . . ?
C69 C68 H68 120.0(7) . . ?
C68 C69 C64 123.3(11) . . ?
H69 C69 C64 118.4(7) . . ?
H69 C69 C68 118.4(7) . . ?
C71 C70 C66 122.0(10) . . ?
C75 C70 C66 120.3(10) . . ?
C75 C70 C71 117.5(9) . . ?
H71 C71 C70 119.0(6) . . ?
C72 C71 C70 121.9(10) . . ?
C72 C71 H71 119.0(7) . . ?
H72 C72 C71 119.8(7) . . ?
C73 C72 C71 120.4(11) . . ?
C73 C72 H72 119.8(6) . . ?
C74 C73 C72 118.7(9) . . ?
O5 C73 C72 118.5(10) . . ?
O5 C73 C74 122.8(10) . . ?
C75 C74 C73 118.0(10) . . ?
C76 C74 C73 125.7(9) . . ?
C76 C74 C75 116.3(11) . . ?
C74 C75 C70 123.4(11) . . ?
H75 C75 C70 118.3(6) . . ?
H75 C75 C74 118.3(7) . . ?
H76 C76 C74 118.2(6) . . ?
N8 C76 C74 123.5(11) . . ?
N8 C76 H76 118.2(7) . . ?
C82 C77 C78 121.2(10) . . ?
N8 C77 C78 127.7(9) . . ?
N8 C77 C82 111.1(10) . . ?
H78 C78 C77 120.7(6) . . ?
C79 C78 C77 118.6(10) . . ?
C79 C78 H78 120.7(7) . . ?
H79 C79 C78 119.2(7) . . ?
C80 C79 C78 121.5(12) . . ?
C80 C79 H79 119.2(8) . . ?
H80 C80 C79 120.0(8) . . ?
C81 C80 C79 120.0(12) . . ?
C81 C80 H80 120.0(7) . . ?
H81 C81 C80 120.3(7) . . ?
C82 C81 C80 119.5(10) . . ?
C82 C81 H81 120.3(6) . . ?
C81 C82 C77 119.2(10) . . ?
N6 C82 C77 116.6(10) . . ?
N6 C82 C81 124.0(9) . . ?
H83b C83 H83a 107.78858077(3) . . ?
Cl1 C83 H83a 109.0(6) . . ?
Cl1 C83 H83b 109.0(6) . . ?
Cl2 C83 H83a 109.0(6) . . ?
Cl2 C83 H83b 109.0(7) . . ?
Cl2 C83 Cl1 112.9(8) . . ?
H84b C84 H84a 108.1 . . ?
Cl3 C84 H84a 109.5(4) . . ?
Cl3 C84 H84b 109.5(5) . . ?
Cl4 C84 H84a 109.5(4) . . ?
Cl4 C84 H84b 109.5(4) . . ?
Cl4 C84 Cl3 110.8(7) . . ?
H85b C85 H85a 106.7 . . ?
Cl5 C85 H85a 107.0(9) . . ?
Cl5 C85 H85b 107.0(8) . . ?
Cl6 C85 H85a 107.0(9) . . ?
Cl6 C85 H85b 107.0(9) . . ?
Cl6 C85 Cl5 121.3(11) . . ?
H86b C86 H86a 107.13099353(2) . . ?
Cl7 C86 H86a 107.8(9) . . ?
Cl7 C86 H86b 107.8(9) . . ?
Cl8 C86 H86a 107.8(9) . . ?
Cl8 C86 H86b 107.8(10) . . ?
Cl8 C86 Cl7 118.1(14) . . ?
C88 C87 H87 120.4(9) . . ?
C89 C87 H87 120.4(10) 2_767 . ?
C89 C87 C88 119.1(13) 2_767 . ?
H88 C88 C87 118.7(9) . . ?
C89 C88 C87 122.6(13) . . ?
C89 C88 H88 118.7(9) . . ?
C88 C89 C87 118.2(13) . 2_767 ?
H89 C89 C87 120.9(10) . 2_767 ?
H89 C89 C88 120.9(9) . . ?
Ni3 N1 C9 109.6(6) . . ?
Ni1 N1 C9 111.7(6) . . ?
Ni1 N1 Ni3 118.3(5) . . ?
H1 N1 C9 105.4(6) . . ?
H1 N1 Ni3 105.4(3) . . ?
H1 N1 Ni1 105.4(2) . . ?
C4 N2 C3 122.1(9) . . ?
Ni3 N2 C3 123.6(8) . . ?
Ni3 N2 C4 114.1(6) . . ?
C36 N3 C35 119.4(9) . . ?
Ni4 N3 C35 126.9(8) . . ?
Ni4 N3 C36 113.7(6) . . ?
Ni4 N4 C54 112.3(7) . . ?
Ni1 N4 C54 110.3(6) . . ?
Ni1 N4 Ni4 119.6(4) . . ?
H4 N4 C54 104.3(6) . . ?
H4 N4 Ni4 104.3(2) . . ?
H4 N4 Ni1 104.3(3) . . ?
Ni4 N5 C41 110.5(6) . . ?
Ni2 N5 C41 111.2(6) . . ?
Ni2 N5 Ni4 116.9(5) . . ?
H5a N5 C41 105.8(6) . . ?
H5a N5 Ni4 105.8(3) . . ?
H5a N5 Ni2 105.8(3) . . ?
Ni3 N6 C82 108.1(7) . . ?
Ni2 N6 C82 111.2(6) . . ?
Ni2 N6 Ni3 120.3(4) . . ?
H6a N6 C82 105.3(5) . . ?
H6a N6 Ni3 105.3(3) . . ?
H6a N6 Ni2 105.3(3) . . ?
C49 N7 C44 120.3(9) . . ?
Ni1 N7 C44 125.1(8) . . ?
Ni1 N7 C49 114.6(6) . . ?
C77 N8 C76 120.2(10) . . ?
Ni2 N8 C76 124.8(9) . . ?
Ni2 N8 C77 114.9(6) . . ?
N2 Ni3 N1 86.5(4) . . ?
N6 Ni3 N1 91.8(4) . . ?
N6 Ni3 N2 174.3(4) . . ?
Ni4 Ni3 N1 91.7(3) . . ?
Ni4 Ni3 N2 95.3(3) . . ?
Ni4 Ni3 N6 90.1(3) . . ?
O1 Ni3 N1 169.7(3) . . ?
O1 Ni3 N2 96.0(3) . . ?
O1 Ni3 N6 84.8(3) . . ?
O1 Ni3 Ni4 98.0(2) . . ?
N4 Ni4 N3 174.6(4) . . ?
N5 Ni4 N3 87.6(4) . . ?
N5 Ni4 N4 92.2(3) . . ?
Ni3 Ni4 N3 91.9(3) . . ?
Ni3 Ni4 N4 93.4(3) . . ?
Ni3 Ni4 N5 92.0(3) . . ?
O2 Ni4 N3 94.8(3) . . ?
O2 Ni4 N4 84.7(3) . . ?
O2 Ni4 N5 172.2(4) . . ?
O2 Ni4 Ni3 95.4(2) . . ?
N6 Ni2 N5 91.4(4) . . ?
N8 Ni2 N5 176.8(4) . . ?
N8 Ni2 N6 85.8(4) . . ?
Ni1 Ni2 N5 91.6(3) . . ?
Ni1 Ni2 N6 86.7(3) . . ?
Ni1 Ni2 N8 86.8(3) . . ?
O5 Ni2 N5 85.5(3) . . ?
O5 Ni2 N6 174.3(4) . . ?
O5 Ni2 N8 97.5(3) . . ?
O5 Ni2 Ni1 98.0(2) . . ?
N4 Ni1 N1 94.0(3) . . ?
N7 Ni1 N1 176.2(4) . . ?
N7 Ni1 N4 85.8(4) . . ?
Ni2 Ni1 N1 88.9(3) . . ?
Ni2 Ni1 N4 83.5(3) . . ?
Ni2 Ni1 N7 87.4(3) . . ?
O4 Ni1 N1 84.7(3) . . ?
O4 Ni1 N4 174.2(4) . . ?
O4 Ni1 N7 95.9(3) . . ?
O4 Ni1 Ni2 102.1(2) . . ?
Ni3 O1 C1 127.9(7) . . ?
Ni4 O2 C32 128.4(7) . . ?
C24 O3 C19 120.7(8) . . ?
Ni1 O4 C42 126.5(7) . . ?
Ni2 O5 C73 125.7(7) . . ?
C65 O6 C56 121.6(8) . . ?
F2 P1 F1 85.5(8) . . ?
F3 P1 F1 175.3(10) . . ?
F3 P1 F2 89.7(9) . . ?
F4 P1 F1 96.2(9) . . ?
F4 P1 F2 173.9(8) . . ?
F4 P1 F3 88.5(10) . . ?
F5 P1 F1 92.7(5) . . ?
F5 P1 F2 89.9(6) . . ?
F5 P1 F3 87.0(6) . . ?
F5 P1 F4 84.2(7) . . ?
F6 P1 F1 87.4(6) . . ?
F6 P1 F2 89.8(7) . . ?
F6 P1 F3 92.8(6) . . ?
F6 P1 F4 96.2(7) . . ?
F6 P1 F5 179.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(14) . ?
C1 C13 1.388(14) . ?
C1 O1 1.341(11) . ?
C2 C3 1.418(14) . ?
C2 C10 1.428(13) . ?
C3 H3 0.9500 . ?
C3 N2 1.307(12) . ?
C4 C5 1.374(14) . ?
C4 C9 1.392(13) . ?
C4 N2 1.415(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(14) . ?
C9 N1 1.439(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(14) . ?
C11 C12 1.410(14) . ?
C11 C14 1.493(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(14) . ?
C14 C19 1.398(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(14) . ?
C18 C19 1.417(13) . ?
C18 C20 1.535(14) . ?
C19 O3 1.372(12) . ?
C20 C21 1.541(14) . ?
C20 C22 1.535(15) . ?
C20 C23 1.529(14) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 C24 1.408(13) . ?
C23 C28 1.372(14) . ?
C24 C25 1.397(13) . ?
C24 O3 1.358(11) . ?
C25 C26 1.387(14) . ?
C25 C29 1.506(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(14) . ?
C29 C34 1.363(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(14) . ?
C32 C33 1.434(14) . ?
C32 O2 1.324(11) . ?
C33 C34 1.423(13) . ?
C33 C35 1.414(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 N3 1.302(12) . ?
C36 C37 1.380(14) . ?
C36 C41 1.417(13) . ?
C36 N3 1.438(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.418(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.352(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(15) . ?
C41 N5 1.446(13) . ?
C42 C43 1.416(14) . ?
C42 C48 1.399(14) . ?
C42 O4 1.316(11) . ?
C43 C44 1.414(15) . ?
C43 C45 1.428(13) . ?
C44 N7 1.337(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.357(14) . ?
C46 C47 1.408(14) . ?
C46 C55 1.523(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(15) . ?
C49 C54 1.381(14) . ?
C49 N7 1.423(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.365(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(15) . ?
C54 N4 1.430(13) . ?
C55 C56 1.384(14) . ?
C55 C60 1.402(15) . ?
C56 C57 1.412(13) . ?
C56 O6 1.375(12) . ?
C57 C58 1.324(15) . ?
C57 C61 1.524(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.399(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.540(14) . ?
C61 C63 1.566(14) . ?
C61 C64 1.501(15) . ?
C62 H62a 0.9800 . ?
C62 H62b 0.9800 . ?
C62 H62c 0.9800 . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C64 C65 1.428(13) . ?
C64 C69 1.362(15) . ?
C65 C66 1.401(15) . ?
C65 O6 1.358(12) . ?
C66 C67 1.344(15) . ?
C66 C70 1.501(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.399(14) . ?
C68 H68 0.9500 . ?
C68 C69 1.346(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.411(14) . ?
C70 C75 1.351(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.415(15) . ?
C73 C74 1.412(15) . ?
C73 O5 1.329(11) . ?
C74 C75 1.438(13) . ?
C74 C76 1.414(15) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 N8 1.329(12) . ?
C77 C78 1.379(15) . ?
C77 C82 1.389(13) . ?
C77 N8 1.428(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.353(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.400(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.357(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.399(15) . ?
C82 N6 1.428(13) . ?
C83 H83a 0.9900 . ?
C83 H83b 0.9900 . ?
C83 Cl1 1.756(14) . ?
C83 Cl2 1.724(15) . ?
C84 H84a 0.9900 . ?
C84 H84b 0.9900 . ?
C84 Cl3 1.765(12) . ?
C84 Cl4 1.751(14) . ?
C85 H85a 0.9900 . ?
C85 H85b 0.9900 . ?
C85 Cl5 1.677(15) . ?
C85 Cl6 1.628(16) . ?
C86 H86a 0.9900 . ?
C86 H86b 0.9900 . ?
C86 Cl7 1.70(2) . ?
C86 Cl8 1.66(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.391(18) . ?
C87 C89 1.396(18) 2_767 ?
C88 H88 0.9500 . ?
C88 C89 1.324(17) . ?
C89 H89 0.9500 . ?
F1 P1 1.534(10) . ?
F2 P1 1.555(12) . ?
F3 P1 1.550(11) . ?
F4 P1 1.559(12) . ?
F5 P1 1.605(10) . ?
F6 P1 1.584(10) . ?
N1 Ni3 1.906(8) . ?
N1 Ni1 1.953(8) . ?
N1 H1 0.9300 . ?
N2 Ni3 1.868(8) . ?
N3 Ni4 1.871(8) . ?
N4 Ni4 1.923(8) . ?
N4 Ni1 1.899(8) . ?
N4 H4 0.9300 . ?
N5 Ni4 1.873(8) . ?
N5 Ni2 1.912(8) . ?
N5 H5a 0.9300 . ?
N6 Ni3 1.917(8) . ?
N6 Ni2 1.882(8) . ?
N6 H6a 0.9300 . ?
N7 Ni1 1.871(9) . ?
N8 Ni2 1.859(8) . ?
Ni3 Ni4 2.640(2) . ?
Ni3 O1 1.836(7) . ?
Ni4 O2 1.824(7) . ?
Ni2 Ni1 2.889(2) . ?
Ni2 O5 1.854(7) . ?
Ni1 O4 1.849(7) . ?
