# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final
_database_code_depnum_ccdc_archive 'CCDC 1978084'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_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
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.2332(15)
_cell_length_b                   16.4798(17)
_cell_length_c                   19.285(2)
_cell_angle_alpha                112.704(2)
_cell_angle_beta                 92.701(3)
_cell_angle_gamma                103.281(3)
_cell_volume                     4014.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      2.54
_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
_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_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_standards_number         0
_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)
_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)'
_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_R_factor_all          0.2391
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.0202
_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
_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)
;
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_
_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) . ?

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) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_149_Ni_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1978086'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_chemical_formula_moiety         '0.5(C82 H60 N8 Ni4 O6)'
_chemical_formula_sum            'C41 H30 N4 Ni2 O3'
_chemical_formula_weight         744.11
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
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'
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'
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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.084(6)
_cell_length_b                   15.980(8)
_cell_length_c                   22.737(11)
_cell_angle_alpha                107.838(9)
_cell_angle_beta                 105.170(9)
_cell_angle_gamma                95.623(9)
_cell_volume                     4285(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.33
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.7038.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.1534
_exptl_crystal_description       needle
_exptl_crystal_F_000             1539.3632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.2592
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        24.7130
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.99
_diffrn_ambient_temperature      99.96
_diffrn_measured_fraction_theta_full 0.9603
_diffrn_measured_fraction_theta_max 0.9603
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5998
_reflns_number_total             14042
_reflns_threshold_expression     I>=2u(I)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.2422
_refine_diff_density_min         -1.6401
_refine_diff_density_rms         0.2619
_refine_ls_d_res_high            0.8500
_refine_ls_d_res_low             20.5926
_refine_ls_goodness_of_fit_ref   0.9182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    109
_refine_ls_number_parameters     887
_refine_ls_number_reflns         14042
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      0.9175
_refine_ls_shift/su_max          0.0066
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2089
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N00H-H00H
 1 with sigma of 0.01
 N00H-H00H \\sim N00D-H00D \\sim N00G-H00G \\sim N2-H2
 with sigma of 0.01
 H00H-Ni4 \\sim H00H-Ni2 \\sim H00D-Ni3 \\sim H00D-Ni01 \\sim H00G-Ni01 \\sim
H00G-Ni4
 with sigma of 0.01
 H00H-Ni4 \\sim H2-Ni2 \\sim H2-Ni3
 with sigma of 0.01
 H00H-C017 \\sim H00D-C00V \\sim H00G-C015 \\sim H2-C01P
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C00P) = Uanis(C00T)
Uanis(N00E) = Uanis(N00I)
Uanis(C01A) = Uanis(C01G)
Uanis(C00K) = Uanis(C016)
Uanis(C010) = Uanis(C01X)
4. Others
 Fixed Uiso: H00H(0.1) H00D(0.1) H00G(0.1) H2(0.1)
5.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00P(H00P), C00S(H00S), C00T(H00T), C00W(H00W),
 C010(H010), C014(H014), C019(H019), C01B(H01B), C01C(H01C), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022), C024(H024), C025(H025),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H),
 C02I(H02I), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02R(H02R),
 C02S(H02S), C02V(H02w)
5.b Idealised Me refined as rotating group:
 C02P(H02a,H02f,H02j), C02T(H02o,H02p,H02q), C02U(H02t,H02u,H02v), C02X(H02x,
 H02y,H)
;
_atom_sites_solution_primary     iterative
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
Ni01 Ni 0.28550(9) 0.66643(8) 0.54324(6) 0.0222(3) Uani 1.000000 D
Ni4 Ni 0.37261(9) 0.85523(7) 0.52133(6) 0.0231(3) Uani 1.000000 D
Ni2 Ni 0.23857(10) 0.82633(8) 0.62243(6) 0.0245(3) Uani 1.000000 D
Ni3 Ni 0.14424(9) 0.78263(7) 0.46375(6) 0.0226(3) Uani 1.000000 D
O005 O 0.1770(4) 0.5873(4) 0.5478(3) 0.0226(15) Uani 1.000000 .
O006 O 0.4118(5) 0.8106(4) 0.4462(3) 0.0246(15) Uani 1.000000 .
O007 O 0.1011(5) 0.8886(4) 0.4608(3) 0.0233(15) Uani 1.000000 .
O008 O 0.3494(5) 0.8410(4) 0.6967(3) 0.0260(15) Uani 1.000000 .
O009 O 0.2652(5) 0.5568(4) 0.8214(3) 0.0340(17) Uani 1.000000 .
N2 N 0.1263(5) 0.8192(4) 0.5497(3) 0.0169(17) Uani 1.000000 D
N1 N 0.1576(6) 0.7455(4) 0.3801(3) 0.0225(18) Uani 1.000000 .
O00C O 0.2210(5) 0.9914(4) 0.2442(3) 0.0352(17) Uani 1.000000 .
N00D N 0.1751(5) 0.6703(4) 0.4683(3) 0.0191(17) Uani 1.000000 D
N00E N 0.3915(5) 0.6629(5) 0.6154(3) 0.0203(13) Uani 1.000000 .
N00F N 0.3509(5) 0.9645(5) 0.5097(4) 0.0218(18) Uani 1.000000 .
N00G N 0.3944(6) 0.7412(5) 0.5307(3) 0.0239(19) Uani 1.000000 D
N00H N 0.3435(5) 0.9003(4) 0.6020(3) 0.0207(18) Uani 1.000000 D
N00I N 0.1372(5) 0.7568(5) 0.6421(3) 0.0203(13) Uani 1.000000 .
C00J C 0.2564(7) 0.7539(6) 0.7427(4) 0.022(2) Uani 1.000000 .
C00K C 0.0335(7) 0.7318(5) 0.5964(4) 0.0210(15) Uani 1.000000 .
C00L C 0.2732(7) 0.5203(6) 0.6907(4) 0.027(2) Uani 1.000000 .
H00L H 0.3369(7) 0.5297(6) 0.7255(4) 0.033(3) Uiso 1.000000 R
C00M C 0.1811(7) 0.4667(6) 0.6875(4) 0.023(2) Uani 1.000000 .
C00N C 0.5904(7) 0.7195(6) 0.6763(4) 0.025(2) Uani 1.000000 .
H00N H 0.5884(7) 0.6958(6) 0.7096(4) 0.030(3) Uiso 1.000000 R
C00O C 0.2768(7) 0.5614(6) 0.6447(4) 0.021(2) Uani 1.000000 .
C00P C 0.3695(7) 0.9592(6) 0.3491(4) 0.0222(15) Uani 1.000000 .
H00P H 0.3515(7) 1.0162(6) 0.3525(4) 0.0266(19) Uiso 1.000000 R
C00Q C 0.3856(7) 0.9086(6) 0.2925(5) 0.028(2) Uani 1.000000 .
C00R C 0.3216(8) 1.0222(6) 0.5617(5) 0.026(2) Uani 1.000000 .
C00S C -0.0592(7) 0.6785(6) 0.5960(4) 0.025(2) Uani 1.000000 .
H00S H -0.0555(7) 0.6524(6) 0.6287(4) 0.030(3) Uiso 1.000000 R
C00T C 0.1008(7) 0.9150(5) 0.3057(4) 0.0222(15) Uani 1.000000 .
H00T H 0.1125(7) 0.8835(5) 0.2659(4) 0.0266(19) Uiso 1.000000 R
C00U C 0.1103(7) 0.8753(6) 0.3533(5) 0.024(2) Uani 1.000000 .
C00V C 0.1880(7) 0.6177(6) 0.4071(4) 0.021(2) Uani 1.000000 D
C00W C 0.2646(8) 0.7195(5) 0.7932(4) 0.026(2) Uani 1.000000 .
H00W H 0.2017(8) 0.6840(5) 0.7929(4) 0.032(3) Uiso 1.000000 R
C00X C 0.1812(7) 0.6581(6) 0.3600(4) 0.020(2) Uani 1.000000 .
C00Y C 0.3494(7) 0.8079(6) 0.7417(5) 0.027(2) Uani 1.000000 .
C00Z C 0.3785(7) 0.9298(6) 0.4022(4) 0.022(2) Uani 1.000000 .
C010 C 0.1407(7) 0.7895(6) 0.3397(5) 0.0228(15) Uani 1.000000 .
H010 H 0.1492(7) 0.7625(6) 0.2982(5) 0.0274(19) Uiso 1.000000 R
C011 C 0.0661(7) 1.0421(6) 0.2644(5) 0.026(2) Uani 1.000000 .
C012 C 0.2949(7) 0.9789(6) 0.2108(5) 0.028(2) Uani 1.000000 .
C013 C 0.0746(7) 1.0000(6) 0.3152(5) 0.028(2) Uani 1.000000 .
C014 C 0.6894(7) 0.7990(6) 0.6269(5) 0.028(2) Uani 1.000000 .
H014 H 0.7560(7) 0.8286(6) 0.6270(5) 0.034(3) Uiso 1.000000 R
C015 C 0.4972(7) 0.7500(5) 0.5794(4) 0.022(2) Uani 1.000000 D
C016 C 0.4964(7) 0.7115(6) 0.6267(4) 0.0210(15) Uani 1.000000 .
C017 C 0.3205(7) 0.9889(6) 0.6108(4) 0.022(2) Uani 1.000000 D
C018 C 0.1775(8) 0.4216(6) 0.7366(5) 0.030(2) Uani 1.000000 .
C019 C 0.6866(7) 0.7633(6) 0.6754(4) 0.026(2) Uani 1.000000 .
H019 H 0.7517(7) 0.7691(6) 0.7083(4) 0.032(3) Uiso 1.000000 R
C01A C 0.0946(7) 0.9197(6) 0.4133(5) 0.0257(16) Uani 1.000000 .
C01B C 0.0573(7) 1.0435(6) 0.3735(4) 0.031(2) Uani 1.000000 .
H01B H 0.0394(7) 1.1013(6) 0.3808(4) 0.037(3) Uiso 1.000000 R
C01C C 0.5950(7) 0.7914(6) 0.5785(5) 0.026(2) Uani 1.000000 .
H01C H 0.5972(7) 0.8144(6) 0.5449(5) 0.031(3) Uiso 1.000000 R
C01D C 0.3793(8) 0.9375(6) 0.2359(4) 0.025(2) Uani 1.000000 .
C01E C 0.2184(8) 0.4265(7) 0.8504(5) 0.032(2) Uani 1.000000 .
C01F C 0.3184(8) 0.6071(6) 0.8853(5) 0.032(2) Uani 1.000000 .
C01G C 0.4049(7) 0.8446(6) 0.4002(5) 0.0257(16) Uani 1.000000 .
C01H C -0.1577(7) 0.6642(6) 0.5468(5) 0.029(2) Uani 1.000000 .
H01H H -0.2202(7) 0.6280(6) 0.5463(5) 0.035(3) Uiso 1.000000 R
C01I C 0.1918(7) 0.6095(6) 0.3009(5) 0.029(2) Uani 1.000000 .
H01I H 0.1878(7) 0.6364(6) 0.2687(5) 0.035(3) Uiso 1.000000 R
C01J C 0.2974(7) 1.1081(6) 0.5657(5) 0.032(3) Uani 1.000000 .
H01J H 0.2987(7) 1.1315(6) 0.5321(5) 0.039(3) Uiso 1.000000 R
C01K C 0.4223(8) 0.7945(6) 0.3421(5) 0.035(3) Uani 1.000000 .
H01K H 0.4409(8) 0.7375(6) 0.3383(5) 0.042(3) Uiso 1.000000 R
C01L C 0.2027(7) 0.5291(6) 0.3937(4) 0.023(2) Uani 1.000000 .
H01L H 0.2064(7) 0.5019(6) 0.4257(4) 0.028(3) Uiso 1.000000 R
C01M C 0.4137(7) 0.8239(6) 0.2906(5) 0.031(2) Uani 1.000000 .
H01M H 0.4268(7) 0.7870(6) 0.2528(5) 0.037(3) Uiso 1.000000 R
C01N C -0.0725(7) 0.7526(6) 0.4972(5) 0.026(2) Uani 1.000000 .
H01N H -0.0761(7) 0.7768(6) 0.4635(5) 0.031(3) Uiso 1.000000 R
C01O C 0.1359(8) 1.0352(6) 0.2263(5) 0.032(2) Uani 1.000000 .
C01P C 0.0261(7) 0.7663(6) 0.5468(4) 0.024(2) Uani 1.000000 D
C01Q C 0.2858(7) 1.0035(6) 0.1550(5) 0.031(2) Uani 1.000000 .
C01R C 0.2944(7) 1.0380(6) 0.6651(5) 0.029(2) Uani 1.000000 .
H01R H 0.2936(7) 1.0145(6) 0.6987(5) 0.035(3) Uiso 1.000000 R
C01S C 0.0856(8) 0.4549(6) 0.6363(5) 0.032(2) Uani 1.000000 .
H01S H 0.0209(8) 0.4192(6) 0.6335(5) 0.038(3) Uiso 1.000000 R
C01T C -0.1639(8) 0.7023(6) 0.4995(5) 0.028(2) Uani 1.000000 .
H01T H -0.2315(8) 0.6942(6) 0.4679(5) 0.034(3) Uiso 1.000000 R
C01U C 0.1585(8) 0.7321(6) 0.6938(5) 0.030(3) Uani 1.000000 .
H01U H 0.1008(8) 0.6957(6) 0.6979(5) 0.036(3) Uiso 1.000000 R
C01V C 0.2116(8) 0.4815(6) 0.3347(4) 0.030(2) Uani 1.000000 .
H01V H 0.2202(8) 0.4209(6) 0.3252(4) 0.036(3) Uiso 1.000000 R
C01W C 0.0651(8) 1.0060(6) 0.4215(4) 0.029(2) Uani 1.000000 .
H01W H 0.0508(8) 1.0376(6) 0.4604(4) 0.035(3) Uiso 1.000000 R
C01X C 0.3554(7) 0.9833(6) 0.4578(4) 0.0228(15) Uani 1.000000 .
H01X H 0.3412(7) 1.0404(6) 0.4576(4) 0.0274(19) Uiso 1.000000 R
C01Y C 0.3737(7) 0.6170(6) 0.6524(5) 0.027(2) Uani 1.000000 .
H01Y H 0.4334(7) 0.6220(6) 0.6885(5) 0.032(3) Uiso 1.000000 R
C01Z C 0.1286(7) 0.3330(6) 0.7168(5) 0.030(2) Uani 1.000000 .
H01Z H 0.0975(7) 0.3003(6) 0.6717(5) 0.036(3) Uiso 1.000000 R
C022 C 0.4419(8) 0.9383(6) 0.1442(5) 0.035(3) Uani 1.000000 .
H022 H 0.4916(8) 0.9237(6) 0.1205(5) 0.042(3) Uiso 1.000000 R
C023 C 0.2214(8) 0.4677(7) 0.8030(5) 0.030(2) Uani 1.000000 .
C024 C 0.0856(8) 0.4951(6) 0.5901(5) 0.033(3) Uani 1.000000 .
H024 H 0.0208(8) 0.4857(6) 0.5560(5) 0.039(3) Uiso 1.000000 R
C025 C 0.1235(8) 0.2896(7) 0.7614(5) 0.034(3) Uani 1.000000 .
H025 H 0.0887(8) 0.2287(7) 0.7471(5) 0.041(3) Uiso 1.000000 R
C026 C 0.3205(9) 0.5723(7) 0.9345(5) 0.039(3) Uani 1.000000 .
C027 C 0.3583(8) 0.7337(6) 0.8436(5) 0.032(2) Uani 1.000000 .
C028 C 0.3655(8) 0.6959(6) 0.8966(5) 0.036(3) Uani 1.000000 .
C02A C 0.1794(8) 0.5494(6) 0.5927(5) 0.028(2) Uani 1.000000 .
C02B C 0.4464(8) 0.8221(6) 0.7927(5) 0.032(2) Uani 1.000000 .
H02B H 0.5102(8) 0.8573(6) 0.7939(5) 0.039(3) Uiso 1.000000 R
C02C C 0.2080(8) 0.5236(7) 0.2882(5) 0.039(3) Uani 1.000000 .
H02C H 0.2169(8) 0.4919(7) 0.2476(5) 0.047(3) Uiso 1.000000 R
C02D C 0.2716(8) 1.1571(6) 0.6204(5) 0.035(3) Uani 1.000000 .
H02D H 0.2555(8) 1.2148(6) 0.6239(5) 0.042(3) Uiso 1.000000 R
C02E C -0.0137(8) 1.0927(6) 0.2527(5) 0.037(3) Uani 1.000000 .
H02E H -0.0621(8) 1.1012(6) 0.2777(5) 0.044(3) Uiso 1.000000 R
C02F C 0.1258(8) 1.0680(7) 0.1756(5) 0.037(3) Uani 1.000000 .
C02G C 0.1692(9) 0.3369(7) 0.8253(5) 0.042(3) Uani 1.000000 .
H02G H 0.1675(9) 0.3066(7) 0.8551(5) 0.050(3) Uiso 1.000000 R
C02H C 0.2688(8) 1.1237(6) 0.6699(5) 0.033(3) Uani 1.000000 .
H02H H 0.2501(8) 1.1578(6) 0.7064(5) 0.040(3) Uiso 1.000000 R
C02I C 0.3587(8) 0.9803(7) 0.1228(5) 0.038(3) Uani 1.000000 .
H02I H 0.3525(8) 0.9933(7) 0.0841(5) 0.046(3) Uiso 1.000000 R
C02J C 0.1985(8) 1.0516(6) 0.1316(5) 0.031(2) Uani 1.000000 .
C02K C 0.4490(8) 0.7854(6) 0.8406(5) 0.036(3) Uani 1.000000 .
H02K H 0.5158(8) 0.7956(6) 0.8733(5) 0.043(3) Uiso 1.000000 R
C02L C 0.4517(8) 0.9181(6) 0.2001(5) 0.040(3) Uani 1.000000 .
H02L H 0.5093(8) 0.8902(6) 0.2147(5) 0.048(3) Uiso 1.000000 R
C02M C 0.3793(10) 0.6277(7) 0.9981(6) 0.053(3) Uani 1.000000 .
H02M H 0.3839(10) 0.6052(7) 1.0326(6) 0.064(4) Uiso 1.000000 R
C02N C -0.0220(9) 1.1302(7) 0.2048(5) 0.045(3) Uani 1.000000 .
H02N H -0.0748(9) 1.1661(7) 0.1986(5) 0.055(4) Uiso 1.000000 R
C02O C 0.2662(9) 0.4764(7) 0.9216(5) 0.048(3) Uani 1.000000 .
C02P C 0.1242(9) 0.9939(8) 0.0628(5) 0.056(3) Uani 1.000000 .
H02a H 0.068(3) 1.026(2) 0.0484(14) 0.085(5) Uiso 1.000000 GR
H02f H 0.1670(13) 0.982(4) 0.0327(8) 0.085(5) Uiso 1.000000 GR
H02j H 0.090(4) 0.937(2) 0.0637(8) 0.085(5) Uiso 1.000000 GR
C02R C 0.0430(9) 1.1175(7) 0.1662(5) 0.045(3) Uani 1.000000 .
H02R H 0.0326(9) 1.1423(7) 0.1326(5) 0.054(4) Uiso 1.000000 R
C02S C 0.4239(10) 0.7496(8) 0.9607(5) 0.053(3) Uani 1.000000 .
H02S H 0.4587(10) 0.8092(8) 0.9696(5) 0.064(4) Uiso 1.000000 R
C02T C 0.3475(10) 0.4263(7) 0.9537(5) 0.068(4) Uani 1.000000 .
H02o H 0.3092(15) 0.368(2) 0.949(3) 0.102(6) Uiso 1.000000 GR
H02p H 0.403(4) 0.418(5) 0.932(2) 0.102(6) Uiso 1.000000 GR
H02q H 0.381(5) 0.462(3) 0.9998(10) 0.102(6) Uiso 1.000000 GR
C02U C 0.2486(9) 1.1416(7) 0.1306(6) 0.054(3) Uani 1.000000 .
H02t H 0.281(5) 1.1312(7) 0.095(2) 0.080(5) Uiso 1.000000 GR
H02u H 0.1925(13) 1.177(2) 0.124(3) 0.080(5) Uiso 1.000000 GR
H02v H 0.304(4) 1.174(2) 0.1723(13) 0.080(5) Uiso 1.000000 GR
C02V C 0.4316(10) 0.7161(7) 1.0120(6) 0.059(4) Uani 1.000000 .
H02w H 0.4714(10) 0.7526(7) 1.0554(6) 0.071(4) Uiso 1.000000 R
C02X C 0.1744(11) 0.4816(8) 0.9545(6) 0.076(4) Uani 1.000000 .
H02x H 0.123(4) 0.515(5) 0.937(3) 0.114(7) Uiso 1.000000 GR
H02y H 0.137(5) 0.4209(9) 0.946(4) 0.114(7) Uiso 1.000000 GR
H H 0.2061(13) 0.512(5) 1.0015(7) 0.114(7) Uiso 1.000000 GR
H00H H 0.4112(7) 0.9011(11) 0.6347(4) 0.100000 Uiso 1.000000 D
H00D H 0.1087(8) 0.6419(9) 0.4742(8) 0.100000 Uiso 1.000000 D
H00G H 0.3976(13) 0.7063(8) 0.4866(6) 0.100000 Uiso 1.000000 D
H2 H 0.1173(14) 0.8823(7) 0.5555(7) 0.100000 Uiso 1.000000 D


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
Ni01 Ni2 2.8662(19) . ?
Ni01 O005 1.852(6) . ?
Ni01 N00D 1.946(7) . ?
Ni01 N00E 1.871(7) . ?
Ni01 N00G 1.904(7) . ?
Ni4 Ni3 2.886(2) . ?
Ni4 O006 1.864(6) . ?
Ni4 N00F 1.881(7) . ?
Ni4 N00G 1.939(7) . ?
Ni4 N00H 1.907(7) . ?
Ni2 O008 1.849(6) . ?
Ni2 N2 1.866(7) . ?
Ni2 N00H 1.963(7) . ?
Ni2 N00I 1.878(7) . ?
Ni3 O007 1.851(5) . ?
Ni3 N2 1.946(7) . ?
Ni3 N1 1.872(7) . ?
Ni3 N00D 1.906(7) . ?
O005 C02A 1.333(10) . ?
O006 C01G 1.305(10) . ?
O007 C01A 1.308(10) . ?
O008 C00Y 1.289(10) . ?
O009 C01F 1.374(11) . ?
O009 C023 1.371(11) . ?
N2 C01P 1.463(10) . ?
N2 H2 0.998(10) . ?
N1 C00X 1.422(10) . ?
N1 C010 1.306(10) . ?
O00C C012 1.372(10) . ?
O00C C01O 1.408(10) . ?
N00D C00V 1.452(10) . ?
N00D H00D 0.999(10) . ?
N00E C016 1.427(10) . ?
N00E C01Y 1.320(10) . ?
N00F C00R 1.426(10) . ?
N00F C01X 1.317(10) . ?
N00G C015 1.463(10) . ?
N00G H00G 1.000(10) . ?
N00H C017 1.440(10) . ?
N00H H00H 0.993(7) . ?
N00I C00K 1.408(11) . ?
N00I C01U 1.322(11) . ?
C00J C00W 1.403(12) . ?
C00J C00Y 1.431(12) . ?
C00J C01U 1.388(12) . ?
C00K C00S 1.409(11) . ?
C00K C01P 1.384(12) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.381(12) . ?
C00L C00O 1.402(12) . ?
C00M C018 1.508(12) . ?
C00M C01S 1.419(12) . ?
C00N H00N 0.9500 . ?
C00N C016 1.398(12) . ?
C00N C019 1.388(12) . ?
C00O C01Y 1.414(12) . ?
C00O C02A 1.444(12) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.376(11) . ?
C00P C00Z 1.405(11) . ?
C00Q C01D 1.480(12) . ?
C00Q C01M 1.428(12) . ?
C00R C017 1.378(12) . ?
C00R C01J 1.421(11) . ?
C00S H00S 0.9500 . ?
C00S C01H 1.413(12) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.400(11) . ?
C00T C013 1.399(11) . ?
C00U C010 1.431(11) . ?
C00U C01A 1.410(12) . ?
C00V C00X 1.398(11) . ?
C00V C01L 1.397(11) . ?
C00W H00W 0.9500 . ?
C00W C027 1.385(12) . ?
C00X C01I 1.381(11) . ?
C00Y C02B 1.420(13) . ?
C00Z C01G 1.428(11) . ?
C00Z C01X 1.417(11) . ?
C010 H010 0.9500 . ?
C011 C013 1.491(12) . ?
C011 C01O 1.404(12) . ?
C011 C02E 1.402(12) . ?
C012 C01D 1.425(12) . ?
C012 C01Q 1.417(12) . ?
C013 C01B 1.384(12) . ?
C014 H014 0.9500 . ?
C014 C019 1.394(12) . ?
C014 C01C 1.389(12) . ?
C015 C016 1.396(12) . ?
C015 C01C 1.389(12) . ?
C017 C01R 1.393(12) . ?
C018 C01Z 1.379(12) . ?
C018 C023 1.391(13) . ?
C019 H019 0.9500 . ?
C01A C01W 1.439(12) . ?
C01B H01B 0.9500 . ?
C01B C01W 1.384(12) . ?
C01C H01C 0.9500 . ?
C01D C02L 1.402(12) . ?
C01E C023 1.432(13) . ?
C01E C02G 1.384(13) . ?
C01E C02O 1.492(13) . ?
C01F C026 1.389(13) . ?
C01F C028 1.408(12) . ?
C01G C01K 1.409(12) . ?
C01H H01H 0.9500 . ?
C01H C01T 1.378(12) . ?
C01I H01I 0.9500 . ?
C01I C02C 1.363(12) . ?
C01J H01J 0.9500 . ?
C01J C02D 1.396(12) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.372(12) . ?
C01L H01L 0.9500 . ?
C01L C01V 1.366(11) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01P 1.420(12) . ?
C01N C01T 1.396(12) . ?
C01O C02F 1.387(13) . ?
C01Q C02I 1.361(12) . ?
C01Q C02J 1.512(12) . ?
C01R H01R 0.9500 . ?
C01R C02H 1.419(11) . ?
C01S H01S 0.9500 . ?
C01S C024 1.387(12) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02C 1.412(13) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.403(12) . ?
C022 H022 0.9500 . ?
C022 C02I 1.392(13) . ?
C022 C02L 1.383(12) . ?
C024 H024 0.9500 . ?
C024 C02A 1.409(12) . ?
C025 H025 0.9500 . ?
C025 C02G 1.350(13) . ?
C026 C02M 1.402(14) . ?
C026 C02O 1.529(13) . ?
C027 C028 1.491(13) . ?
C027 C02K 1.407(13) . ?
C028 C02S 1.401(14) . ?
C02B H02B 0.9500 . ?
C02B C02K 1.380(12) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02H 1.393(12) . ?
C02E H02E 0.9500 . ?
C02E C02N 1.381(12) . ?
C02F C02J 1.537(12) . ?
C02F C02R 1.413(13) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J C02P 1.545(14) . ?
C02J C02U 1.530(13) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02V 1.410(14) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.359(13) . ?
C02O C02T 1.556(14) . ?
C02O C02X 1.570(15) . ?
C02P H02a 0.9800 . ?
C02P H02f 0.9800 . ?
C02P H02j 0.9800 . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02V 1.411(14) . ?
C02T H02o 0.9800 . ?
C02T H02p 0.9800 . ?
C02T H02q 0.9800 . ?
C02U H02t 0.9800 . ?
C02U H02u 0.9800 . ?
C02U H02v 0.9800 . ?
C02V H02w 0.9500 . ?
C02X H02x 0.9800 . ?
C02X H02y 0.9800 . ?
C02X H 0.9800 . ?

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
O005 Ni01 Ni2 96.40(18) . . ?
N00D Ni01 Ni2 89.50(19) . . ?
N00D Ni01 O005 84.1(3) . . ?
N00E Ni01 Ni2 90.4(2) . . ?
N00E Ni01 O005 95.9(3) . . ?
N00E Ni01 N00D 179.9(3) . . ?
N00G Ni01 Ni2 87.6(2) . . ?
N00G Ni01 O005 174.9(3) . . ?
N00G Ni01 N00D 92.8(3) . . ?
N00G Ni01 N00E 87.2(3) . . ?
O006 Ni4 Ni3 97.18(19) . . ?
N00F Ni4 Ni3 90.5(2) . . ?
N00F Ni4 O006 94.6(3) . . ?
N00G Ni4 Ni3 89.1(2) . . ?
N00G Ni4 O006 83.9(3) . . ?
N00G Ni4 N00F 178.4(3) . . ?
N00H Ni4 Ni3 86.7(2) . . ?
N00H Ni4 O006 175.5(3) . . ?
N00H Ni4 N00F 87.5(3) . . ?
N00H Ni4 N00G 94.0(3) . . ?
O008 Ni2 Ni01 95.81(18) . . ?
N2 Ni2 Ni01 87.6(2) . . ?
N2 Ni2 O008 176.3(3) . . ?
N00H Ni2 Ni01 90.60(19) . . ?
N00H Ni2 O008 85.6(3) . . ?
N00H Ni2 N2 93.1(3) . . ?
N00I Ni2 Ni01 90.1(2) . . ?
N00I Ni2 O008 94.7(3) . . ?
N00I Ni2 N2 86.5(3) . . ?
N00I Ni2 N00H 179.2(3) . . ?
O007 Ni3 Ni4 96.98(19) . . ?
N2 Ni3 Ni4 89.9(2) . . ?
N2 Ni3 O007 84.5(3) . . ?
N1 Ni3 Ni4 91.7(2) . . ?
N1 Ni3 O007 95.7(3) . . ?
N1 Ni3 N2 178.4(3) . . ?
N00D Ni3 Ni4 87.9(2) . . ?
N00D Ni3 O007 174.1(3) . . ?
N00D Ni3 N2 92.3(3) . . ?
N00D Ni3 N1 87.4(3) . . ?
C02A O005 Ni01 128.6(6) . . ?
C01G O006 Ni4 127.3(5) . . ?
C01A O007 Ni3 125.7(5) . . ?
C00Y O008 Ni2 128.7(6) . . ?
C023 O009 C01F 121.3(7) . . ?
Ni3 N2 Ni2 120.8(3) . . ?
C01P N2 Ni2 110.8(5) . . ?
C01P N2 Ni3 109.0(5) . . ?
H2 N2 Ni2 105.5(10) . . ?
H2 N2 Ni3 100.3(10) . . ?
H2 N2 C01P 109.5(11) . . ?
C00X N1 Ni3 113.7(5) . . ?
C010 N1 Ni3 126.1(6) . . ?
C010 N1 C00X 120.1(7) . . ?
C01O O00C C012 120.4(7) . . ?
Ni3 N00D Ni01 119.9(3) . . ?
C00V N00D Ni01 112.7(5) . . ?
C00V N00D Ni3 109.0(5) . . ?
H00D N00D Ni01 100.8(9) . . ?
H00D N00D Ni3 103.4(9) . . ?
H00D N00D C00V 110.0(11) . . ?
C016 N00E Ni01 114.7(5) . . ?
C01Y N00E Ni01 123.8(6) . . ?
C01Y N00E C016 121.5(7) . . ?
C00R N00F Ni4 111.9(5) . . ?
C01X N00F Ni4 124.1(6) . . ?
C01X N00F C00R 123.9(7) . . ?
Ni4 N00G Ni01 121.1(3) . . ?
C015 N00G Ni01 108.6(5) . . ?
C015 N00G Ni4 111.7(5) . . ?
H00G N00G Ni01 103.6(9) . . ?
H00G N00G Ni4 101.4(9) . . ?
H00G N00G C015 109.4(11) . . ?
Ni2 N00H Ni4 119.5(3) . . ?
C017 N00H Ni4 109.2(5) . . ?
C017 N00H Ni2 111.4(5) . . ?
H00H N00H Ni4 103.8(8) . . ?
H00H N00H Ni2 100.4(9) . . ?
H00H N00H C017 111.9(11) . . ?
C00K N00I Ni2 114.0(5) . . ?
C01U N00I Ni2 124.4(6) . . ?
C01U N00I C00K 121.6(8) . . ?
C00Y C00J C00W 119.4(9) . . ?
C01U C00J C00W 118.8(8) . . ?
C01U C00J C00Y 121.8(8) . . ?
C00S C00K N00I 128.1(8) . . ?
C01P C00K N00I 113.1(7) . . ?
C01P C00K C00S 118.7(8) . . ?
C00M C00L H00L 118.5(5) . . ?
C00O C00L H00L 118.5(5) . . ?
C00O C00L C00M 122.9(9) . . ?
C018 C00M C00L 122.9(8) . . ?
C01S C00M C00L 118.1(8) . . ?
C01S C00M C018 119.1(8) . . ?
C016 C00N H00N 121.0(5) . . ?
C019 C00N H00N 121.0(5) . . ?
C019 C00N C016 117.9(8) . . ?
C01Y C00O C00L 119.3(8) . . ?
C02A C00O C00L 118.8(8) . . ?
C02A C00O C01Y 121.8(8) . . ?
C00Q C00P H00P 118.7(5) . . ?
C00Z C00P H00P 118.7(5) . . ?
C00Z C00P C00Q 122.7(8) . . ?
C01D C00Q C00P 124.6(8) . . ?
C01M C00Q C00P 116.2(8) . . ?
C01M C00Q C01D 119.2(8) . . ?
C017 C00R N00F 114.4(7) . . ?
C01J C00R N00F 124.9(8) . . ?
C01J C00R C017 120.7(8) . . ?
H00S C00S C00K 120.3(5) . . ?
C01H C00S C00K 119.5(8) . . ?
C01H C00S H00S 120.3(5) . . ?
C00U C00T H00T 119.2(5) . . ?
C013 C00T H00T 119.2(5) . . ?
C013 C00T C00U 121.6(8) . . ?
C010 C00U C00T 117.3(8) . . ?
C01A C00U C00T 121.3(8) . . ?
C01A C00U C010 121.4(8) . . ?
C00X C00V N00D 117.2(7) . . ?
C01L C00V N00D 122.4(8) . . ?
C01L C00V C00X 120.3(8) . . ?
H00W C00W C00J 117.8(6) . . ?
C027 C00W C00J 124.5(9) . . ?
C027 C00W H00W 117.8(6) . . ?
C00V C00X N1 112.6(7) . . ?
C01I C00X N1 128.6(7) . . ?
C01I C00X C00V 118.7(8) . . ?
C00J C00Y O008 123.5(9) . . ?
C02B C00Y O008 119.8(8) . . ?
C02B C00Y C00J 116.7(8) . . ?
C01G C00Z C00P 121.4(8) . . ?
C01X C00Z C00P 119.7(8) . . ?
C01X C00Z C01G 118.8(8) . . ?
C00U C010 N1 124.8(9) . . ?
H010 C010 N1 117.6(5) . . ?
H010 C010 C00U 117.6(5) . . ?
C01O C011 C013 123.4(8) . . ?
C02E C011 C013 120.6(8) . . ?
C02E C011 C01O 116.0(8) . . ?
C01D C012 O00C 114.3(7) . . ?
C01Q C012 O00C 122.4(8) . . ?
C01Q C012 C01D 123.3(8) . . ?
C011 C013 C00T 121.1(8) . . ?
C01B C013 C00T 117.6(8) . . ?
C01B C013 C011 121.3(8) . . ?
C019 C014 H014 119.9(5) . . ?
C01C C014 H014 119.9(5) . . ?
C01C C014 C019 120.1(8) . . ?
C016 C015 N00G 118.0(8) . . ?
C01C C015 N00G 122.8(7) . . ?
C01C C015 C016 119.1(8) . . ?
C00N C016 N00E 127.0(8) . . ?
C015 C016 N00E 111.3(8) . . ?
C015 C016 C00N 121.6(8) . . ?
C00R C017 N00H 117.0(8) . . ?
C01R C017 N00H 122.0(7) . . ?
C01R C017 C00R 121.0(8) . . ?
C01Z C018 C00M 120.7(9) . . ?
C023 C018 C00M 121.7(9) . . ?
C023 C018 C01Z 117.5(9) . . ?
C014 C019 C00N 121.1(9) . . ?
H019 C019 C00N 119.5(5) . . ?
H019 C019 C014 119.5(5) . . ?
C00U C01A O007 126.1(8) . . ?
C01W C01A O007 117.6(8) . . ?
C01W C01A C00U 116.2(8) . . ?
H01B C01B C013 118.8(5) . . ?
C01W C01B C013 122.4(8) . . ?
C01W C01B H01B 118.8(5) . . ?
C015 C01C C014 119.9(8) . . ?
H01C C01C C014 120.1(5) . . ?
H01C C01C C015 120.1(5) . . ?
C012 C01D C00Q 123.0(8) . . ?
C02L C01D C00Q 121.2(8) . . ?
C02L C01D C012 115.5(8) . . ?
C02G C01E C023 115.0(9) . . ?
C02O C01E C023 122.3(9) . . ?
C02O C01E C02G 122.7(9) . . ?
C026 C01F O009 121.3(9) . . ?
C028 C01F O009 115.1(8) . . ?
C028 C01F C026 123.5(9) . . ?
C00Z C01G O006 125.8(8) . . ?
C01K C01G O006 119.4(8) . . ?
C01K C01G C00Z 114.9(8) . . ?
H01H C01H C00S 119.7(5) . . ?
C01T C01H C00S 120.6(8) . . ?
C01T C01H H01H 119.7(6) . . ?
H01I C01I C00X 119.5(5) . . ?
C02C C01I C00X 121.1(9) . . ?
C02C C01I H01I 119.5(6) . . ?
H01J C01J C00R 121.0(6) . . ?
C02D C01J C00R 118.0(9) . . ?
C02D C01J H01J 121.0(5) . . ?
H01K C01K C01G 118.4(5) . . ?
C01M C01K C01G 123.3(9) . . ?
C01M C01K H01K 118.4(6) . . ?
H01L C01L C00V 119.8(5) . . ?
C01V C01L C00V 120.3(8) . . ?
C01V C01L H01L 119.8(5) . . ?
C01K C01M C00Q 121.6(9) . . ?
H01M C01M C00Q 119.2(5) . . ?
H01M C01M C01K 119.2(6) . . ?
C01P C01N H01N 121.1(5) . . ?
C01T C01N H01N 121.1(5) . . ?
C01T C01N C01P 117.7(8) . . ?
C011 C01O O00C 113.9(8) . . ?
C02F C01O O00C 121.1(8) . . ?
C02F C01O C011 125.0(9) . . ?
C00K C01P N2 115.5(8) . . ?
C01N C01P N2 122.3(7) . . ?
C01N C01P C00K 122.3(8) . . ?
C02I C01Q C012 116.7(9) . . ?
C02J C01Q C012 121.9(8) . . ?
C02J C01Q C02I 121.4(9) . . ?
H01R C01R C017 120.3(5) . . ?
C02H C01R C017 119.3(8) . . ?
C02H C01R H01R 120.3(6) . . ?
H01S C01S C00M 119.6(5) . . ?
C024 C01S C00M 120.8(9) . . ?
C024 C01S H01S 119.6(6) . . ?
C01N C01T C01H 121.1(9) . . ?
H01T C01T C01H 119.5(6) . . ?
H01T C01T C01N 119.5(5) . . ?
C00J C01U N00I 126.8(8) . . ?
H01U C01U N00I 116.6(5) . . ?
H01U C01U C00J 116.6(5) . . ?
H01V C01V C01L 120.5(5) . . ?
C02C C01V C01L 119.0(8) . . ?
C02C C01V H01V 120.5(5) . . ?
C01B C01W C01A 120.9(8) . . ?
H01W C01W C01A 119.6(5) . . ?
H01W C01W C01B 119.6(5) . . ?
C00Z C01X N00F 128.7(8) . . ?
H01X C01X N00F 115.7(5) . . ?
H01X C01X C00Z 115.7(5) . . ?
C00O C01Y N00E 127.9(9) . . ?
H01Y C01Y N00E 116.0(5) . . ?
H01Y C01Y C00O 116.0(5) . . ?
H01Z C01Z C018 119.0(6) . . ?
C025 C01Z C018 121.9(10) . . ?
C025 C01Z H01Z 119.0(6) . . ?
C02I C022 H022 120.3(6) . . ?
C02L C022 H022 120.3(6) . . ?
C02L C022 C02I 119.5(9) . . ?
C018 C023 O009 116.3(8) . . ?
C01E C023 O009 121.0(9) . . ?
C01E C023 C018 122.7(9) . . ?
H024 C024 C01S 119.2(6) . . ?
C02A C024 C01S 121.5(9) . . ?
C02A C024 H024 119.2(5) . . ?
H025 C025 C01Z 120.9(6) . . ?
C02G C025 C01Z 118.2(10) . . ?
C02G C025 H025 120.9(6) . . ?
C02M C026 C01F 117.2(9) . . ?
C02O C026 C01F 122.9(9) . . ?
C02O C026 C02M 119.8(9) . . ?
C028 C027 C00W 123.6(9) . . ?
C02K C027 C00W 114.8(8) . . ?
C02K C027 C028 121.5(9) . . ?
C027 C028 C01F 123.0(9) . . ?
C02S C028 C01F 117.7(9) . . ?
C02S C028 C027 119.3(9) . . ?
C00O C02A O005 121.8(8) . . ?
C024 C02A O005 120.3(9) . . ?
C024 C02A C00O 117.9(8) . . ?
H02B C02B C00Y 119.6(5) . . ?
C02K C02B C00Y 120.9(9) . . ?
C02K C02B H02B 119.6(6) . . ?
C01V C02C C01I 120.5(9) . . ?
H02C C02C C01I 119.7(6) . . ?
H02C C02C C01V 119.7(5) . . ?
H02D C02D C01J 119.1(5) . . ?
C02H C02D C01J 121.8(9) . . ?
C02H C02D H02D 119.1(5) . . ?
H02E C02E C011 119.9(5) . . ?
C02N C02E C011 120.1(9) . . ?
C02N C02E H02E 119.9(6) . . ?
C02J C02F C01O 122.9(8) . . ?
C02R C02F C01O 115.7(9) . . ?
C02R C02F C02J 121.4(9) . . ?
C025 C02G C01E 124.7(10) . . ?
H02G C02G C01E 117.6(6) . . ?
H02G C02G C025 117.6(6) . . ?
C02D C02H C01R 119.2(8) . . ?
H02H C02H C01R 120.4(6) . . ?
H02H C02H C02D 120.4(5) . . ?
C022 C02I C01Q 122.7(9) . . ?
H02I C02I C01Q 118.6(6) . . ?
H02I C02I C022 118.6(6) . . ?
C02F C02J C01Q 110.9(8) . . ?
C02P C02J C01Q 110.6(8) . . ?
C02P C02J C02F 106.4(8) . . ?
C02U C02J C01Q 110.3(8) . . ?
C02U C02J C02F 109.1(8) . . ?
C02U C02J C02P 109.5(9) . . ?
C02B C02K C027 123.7(10) . . ?
H02K C02K C027 118.1(6) . . ?
H02K C02K C02B 118.1(6) . . ?
C022 C02L C01D 122.1(9) . . ?
H02L C02L C01D 119.0(5) . . ?
H02L C02L C022 119.0(6) . . ?
H02M C02M C026 119.2(6) . . ?
C02V C02M C026 121.6(10) . . ?
C02V C02M H02M 119.2(6) . . ?
H02N C02N C02E 118.9(6) . . ?
C02R C02N C02E 122.1(9) . . ?
C02R C02N H02N 118.9(6) . . ?
C026 C02O C01E 110.9(8) . . ?
C02T C02O C01E 110.7(9) . . ?
C02T C02O C026 110.8(9) . . ?
C02X C02O C01E 109.4(9) . . ?
C02X C02O C026 107.9(9) . . ?
C02X C02O C02T 107.0(9) . . ?
H02a C02P C02J 109.5 . . ?
H02f C02P C02J 109.5 . . ?
H02f C02P H02a 109.5 . . ?
H02j C02P C02J 109.5 . . ?
H02j C02P H02a 109.5 . . ?
H02j C02P H02f 109.5 . . ?
C02N C02R C02F 120.8(9) . . ?
H02R C02R C02F 119.6(6) . . ?
H02R C02R C02N 119.6(6) . . ?
H02S C02S C028 119.7(6) . . ?
C02V C02S C028 120.7(11) . . ?
C02V C02S H02S 119.7(7) . . ?
H02o C02T C02O 109.5 . . ?
H02p C02T C02O 109.5 . . ?
H02p C02T H02o 109.5 . . ?
H02q C02T C02O 109.5 . . ?
H02q C02T H02o 109.5 . . ?
H02q C02T H02p 109.5 . . ?
H02t C02U C02J 109.5 . . ?
H02u C02U C02J 109.5 . . ?
H02u C02U H02t 109.5 . . ?
H02v C02U C02J 109.5 . . ?
H02v C02U H02t 109.5 . . ?
H02v C02U H02u 109.5 . . ?
C02S C02V C02M 119.1(11) . . ?
H02w C02V C02M 120.5(6) . . ?
H02w C02V C02S 120.5(7) . . ?
H02x C02X C02O 109.5 . . ?
H02y C02X C02O 109.5 . . ?
H02y C02X H02x 109.5 . . ?
H C02X C02O 109.5 . . ?
H C02X H02x 109.5 . . ?
H C02X H02y 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.149 -0.494 -0.640 1543.8 381.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N00H H00H 1 1.0000 0.0100 0.0068

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N2 H2 1 1
N00D H00D 1 1
N00G H00G 1 1
N00H H00H 1 1
H00H Ni4 1 3
H00H Ni4 1 2
H00H Ni2 1 2
H00H C017 1 4
H00D Ni01 1 2
H00D Ni3 1 2
H00D C00V 1 4
H00G Ni01 1 2
H00G Ni4 1 2
H00G C015 1 4
H2 Ni2 1 3
H2 Ni3 1 3
H2 C01P 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 0.9978 0.0028 0.0046
2 0.0100 2.3504 0.0021 0.0038
3 0.0100 2.3437 0.0052 0.0073
4 0.0100 2.0286 0.0026 0.0038

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_339_DioxidizedNi4_0m
_database_code_depnum_ccdc_archive 'CCDC 1978085'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_chemical_formula_moiety         
'0.5(C82 H60 N8 Ni4 O6), 1.5(C Cl2), 5(C), B C24 F20'
_chemical_formula_sum            'C71.5 H30 B Cl3 F20 N4 Ni2 O3'
_chemical_formula_weight         1607.60
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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   17.673(9)
_cell_length_b                   19.000(9)
_cell_length_c                   19.530(8)
_cell_angle_alpha                87.662(12)
_cell_angle_beta                 78.355(15)
_cell_angle_gamma                89.016(17)
_cell_volume                     6418(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1274
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6637
_exptl_crystal_description       plate
_exptl_crystal_F_000             3218.8535
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38440
_diffrn_reflns_theta_full        26.8534
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.07
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.9455
_diffrn_measured_fraction_theta_max 0.9455
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -21
_reflns_limit_k_max              24
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                16261
_reflns_number_total             26110
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         5.1714
_refine_diff_density_min         -3.2013
_refine_diff_density_rms         0.2959
_refine_ls_d_res_high            0.7867
_refine_ls_d_res_low             19.1142
_refine_ls_goodness_of_fit_ref   1.0956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    107
_refine_ls_number_parameters     1823
_refine_ls_number_reflns         26110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1084
_refine_ls_restrained_S_all      1.0956
_refine_ls_shift/su_max          0.0173
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1869P)²+49.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3016
_refine_ls_wR_factor_ref         0.3499
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: C145(0.5) C143(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5)
 Fixed Uiso: H0aa(0.05) H03A(0.05) H04J(0.05) H05a(0.05) H20a(0.05)
3.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4), N1(H1), N7(H7a)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C8(H8), C2aa(H2aa), C18(H18), C7(H7), C19(H19),
 C02F(H02F), C02I(H02I), C02K(H02K), C02P(H02P), C02S(H02S), C02T(H02T),
 C02U(H02U), C02X(H02X), C02Z(H02Z), C035(H035), C037(H037), C038(H038),
 C03A(H03A), C03H(H03H), C03P(H03P), C03R(H03R), C03T(H03T), C03U(H03U),
 C03Y(H03Y), C041(H041), C044(H044), C048(H048), C04C(H04C), C04E(H04E),
 C04H(H04H), C04I(H04I), C04J(H04J), C04K(H04K), C04L(H04L), C04M(H04M),
 C04P(H04P), C04V(H04V), C04Y(H04Y), C058(H058), C059(H059), C05F(H05F),
 C05I(H05I)
3.c Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac), C04W(H04a,H04b,H04d), C05K(H05a,H05b,H05c), C20(H20a,
 H20b,H20c)
;
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
Ni1 Ni 0.47003(6) 0.34595(5) 0.67741(6) 0.0154(2) Uani 1.000000 .
Ni2 Ni 0.57159(6) 0.32388(5) 0.76327(6) 0.0155(2) Uani 1.000000 .
Ni3 Ni 0.64746(6) 0.33464(5) 0.59585(6) 0.0157(2) Uani 1.000000 .
Ni4 Ni 0.58534(6) 0.21218(5) 0.64020(6) 0.0153(2) Uani 1.000000 .
Cl05 Cl 0.75106(18) 0.95902(16) 0.62475(16) 0.0471(7) Uiso 1.000000 .
Cl06 Cl 0.7259(2) 0.95462(18) 0.77724(18) 0.0530(8) Uiso 1.000000 .
Cl07 Cl 0.1821(3) 0.8623(2) -0.0033(2) 0.0804(12) Uiso 1.000000 .
Cl08 Cl 0.1809(3) 0.9752(3) 0.0908(3) 0.0915(14) Uiso 1.000000 .
C144 C 0.9329(3) 0.0416(4) 0.5323(3) 0.0092(16) Uani 1.000000 .
F5 F 0.3717(3) 0.8389(3) 0.9608(3) 0.0251(12) Uani 1.000000 .
F10 F 0.4970(3) 0.9682(3) 0.7621(3) 0.0245(11) Uani 1.000000 .
F40 F 0.7023(3) 0.6862(3) 0.3821(3) 0.0262(12) Uani 1.000000 .
F3 F 0.3843(3) 0.6043(3) 1.0341(3) 0.0279(12) Uani 1.000000 .
F27 F 0.7909(3) 0.6961(3) 0.2459(3) 0.0324(13) Uani 1.000000 .
F20 F 0.6320(3) 0.7909(3) 0.8484(3) 0.0245(11) Uani 1.000000 .
F39 F 0.6273(3) 0.7979(3) 0.4366(3) 0.0310(13) Uani 1.000000 .
F35 F 0.8913(4) 0.6854(3) 0.5048(3) 0.0333(13) Uani 1.000000 .
F6 F 0.5355(3) 0.8499(3) 0.9697(3) 0.0270(12) Uani 1.000000 .
F1 F 0.5425(3) 0.6796(3) 0.8256(3) 0.0272(12) Uani 1.000000 .
F15 F 0.4194(3) 0.7369(3) 0.7498(3) 0.0258(12) Uani 1.000000 .
F36 F 0.9370(3) 0.7896(3) 0.3983(3) 0.0318(13) Uani 1.000000 .
F22 F 0.7039(4) 0.4769(3) 0.4710(3) 0.0466(17) Uani 1.000000 .
O00N O 0.4521(3) 0.4399(3) 0.6899(3) 0.0184(12) Uani 1.000000 .
F9 F 0.5550(4) 1.0837(3) 0.8010(3) 0.0341(14) Uani 1.000000 .
F38 F 0.7029(4) 0.9059(3) 0.4767(3) 0.0368(14) Uani 1.000000 .
F2 F 0.4975(3) 0.5799(2) 0.9202(3) 0.0285(12) Uani 1.000000 .
F7 F 0.5967(4) 0.9635(3) 1.0059(3) 0.0351(14) Uani 1.000000 .
F4 F 0.3187(3) 0.7341(3) 1.0498(3) 0.0297(13) Uani 1.000000 .
F34 F 0.9944(4) 0.6241(3) 0.5684(3) 0.0441(16) Uani 1.000000 .
F8 F 0.6057(4) 1.0834(3) 0.9234(3) 0.0372(14) Uani 1.000000 .
F11 F 0.3559(3) 0.9507(3) 0.8645(3) 0.0262(12) Uani 1.000000 .
O00W O 0.5704(3) 0.1844(3) 0.5548(3) 0.0184(12) Uani 1.000000 .
F21 F 0.7752(3) 0.5978(3) 0.4678(3) 0.0322(13) Uani 1.000000 .
C140 C 0.5309(3) 0.9948(2) 0.5643(6) 0.025(3) Uani 1.000000 .
O00Z O 0.2796(4) 0.5005(3) 0.9886(3) 0.0232(14) Uani 1.000000 .
F26 F 0.8839(4) 0.5703(3) 0.2283(3) 0.0338(13) Uani 1.000000 .
F30 F 1.0855(3) 0.7752(3) 0.1599(3) 0.0408(15) Uani 1.000000 .
O012 O 0.8683(4) 0.1033(3) 0.3598(3) 0.0264(15) Uani 1.000000 .
F31 F 1.0430(3) 0.7180(3) 0.2878(3) 0.0357(14) Uani 1.000000 .
F23 F 0.7247(4) 0.3998(3) 0.3536(4) 0.0486(18) Uani 1.000000 .
F16 F 0.4900(3) 0.8463(3) 0.6734(3) 0.0301(13) Uani 1.000000 .
F18 F 0.7438(3) 0.7678(3) 0.6128(3) 0.0378(15) Uani 1.000000 .
Cl2 Cl 0.7473(4) 0.8605(3) 1.0033(3) 0.1088(17) Uiso 1.000000 .
F12 F 0.2169(3) 0.9461(3) 0.8383(3) 0.0344(14) Uani 1.000000 .
F19 F 0.7536(3) 0.7582(3) 0.7498(3) 0.0351(14) Uani 1.000000 .
F13 F 0.1741(3) 0.8382(3) 0.7689(3) 0.0384(15) Uani 1.000000 .
F14 F 0.2792(3) 0.7364(3) 0.7207(3) 0.0341(14) Uani 1.000000 .
F32 F 1.0089(3) 0.5757(3) 0.2964(3) 0.0346(14) Uani 1.000000 .
F17 F 0.6089(4) 0.8127(3) 0.5771(3) 0.0388(15) Uani 1.000000 .
F37 F 0.8587(4) 0.9002(3) 0.4560(4) 0.0432(16) Uani 1.000000 .
O01F O 0.5098(3) 0.2840(3) 0.8406(3) 0.0178(12) Uani 1.000000 .
F29 F 0.9844(4) 0.7934(5) 0.0736(4) 0.060(2) Uani 1.000000 .
F28 F 0.8365(4) 0.7517(5) 0.1183(4) 0.059(2) Uani 1.000000 .
F24 F 0.8172(4) 0.4484(3) 0.2343(3) 0.0413(16) Uani 1.000000 .
O01J O 0.7489(3) 0.3103(3) 0.5922(3) 0.0192(13) Uani 1.000000 .
F25 F 1.1129(4) 0.5164(4) 0.3616(4) 0.0484(17) Uani 1.000000 .
C17 C 0.4346(6) 0.3767(6) 0.4573(5) 0.029(2) Uani 1.000000 .
H17 H 0.3865(6) 0.3925(6) 0.4474(5) 0.034(3) Uiso 1.000000 R
N5 N 0.3914(4) 0.3182(4) 0.7521(4) 0.0176(15) Uani 1.000000 .
C15 C 0.8652(6) -0.0556(6) 0.2616(6) 0.035(2) Uani 1.000000 .
H15 H 0.8983(6) -0.0863(6) 0.2316(6) 0.042(3) Uiso 1.000000 R
C4aa C 0.9880(5) 0.7246(5) 0.2489(5) 0.025(2) Uani 1.000000 .
Cl3 Cl 0.8198(4) 0.8101(4) 0.8746(4) 0.127(2) Uiso 1.000000 .
C01Q C 0.2682(5) 0.8952(5) 0.8162(5) 0.027(2) Uani 1.000000 .
C8 C 0.4154(5) 0.2734(4) 0.9424(5) 0.0202(18) Uani 1.000000 .
H8 H 0.4178(5) 0.2236(4) 0.9397(5) 0.024(2) Uiso 1.000000 R
C3aa C 0.8965(5) 0.0049(5) 0.2851(5) 0.028(2) Uani 1.000000 .
F33 F 1.1082(4) 0.5405(4) 0.4992(4) 0.0521(19) Uani 1.000000 .
C01U C 0.5264(5) 0.3668(4) 0.5323(4) 0.0164(17) Uani 1.000000 .
C1aa C 0.3090(6) 0.5426(5) 0.8495(5) 0.0227(19) Uani 1.000000 .
C5 C 0.4052(5) 0.7758(4) 0.9482(5) 0.0189(18) Uani 1.000000 .
C4 C 0.4614(5) 0.7666(4) 0.8885(4) 0.0181(17) Uani 1.000000 .
C2aa C 0.3048(5) 0.4709(5) 0.8459(5) 0.0214(19) Uani 1.000000 .
H2aa H 0.2692(5) 0.4455(5) 0.8807(5) 0.026(2) Uiso 1.000000 R
C18 C 0.4532(6) 0.3885(5) 0.5218(5) 0.028(2) Uani 1.000000 .
H18 H 0.4174(6) 0.4105(5) 0.5576(5) 0.034(3) Uiso 1.000000 R
C10 C 0.4623(5) 0.3884(4) 0.9000(4) 0.0174(17) Uani 1.000000 .
C7 C 0.8040(6) 0.1535(5) 0.7680(5) 0.028(2) Uani 1.000000 .
H7 H 0.8529(6) 0.1367(5) 0.7749(5) 0.034(3) Uiso 1.000000 R
N022 N 0.5574(4) 0.4147(3) 0.7947(4) 0.0171(15) Uani 1.000000 .
C023 C 0.3520(5) 0.4338(4) 0.7918(4) 0.0166(17) Uani 1.000000 .
C16 C 0.5782(5) 0.3335(4) 0.4823(5) 0.0177(17) Uani 1.000000 .
C3 C 0.3410(5) 0.8960(4) 0.8280(5) 0.0208(18) Uani 1.000000 .
C026 C 0.9439(5) 0.1194(5) 0.3478(5) 0.025(2) Uani 1.000000 .
C0aa C 0.0877(7) 0.5660(6) 1.1220(6) 0.043(3) Uani 1.000000 .
H0aa H 0.0707(8) 0.532(3) 1.092(3) 0.050000 Uiso 1.000000 GR
H0ab H 0.0726(8) 0.550(4) 1.1710(14) 0.075000 Uiso 1.000000 GR
H0ac H 0.0636(7) 0.6120(11) 1.116(4) 0.075000 Uiso 1.000000 GR
C2 C 0.2453(5) 0.8412(5) 0.7806(5) 0.027(2) Uani 1.000000 .
N3 N 0.6488(4) 0.3592(3) 0.6892(4) 0.0162(14) Uani 1.000000 .
H3 H 0.6953(4) 0.3413(3) 0.6983(4) 0.0194(17) Uiso 1.000000 R
C19 C 0.4315(5) 0.1360(4) 0.7049(5) 0.0226(19) Uani 1.000000 .
H19 H 0.4633(5) 0.1119(4) 0.6678(5) 0.027(2) Uiso 1.000000 R
N6 N 0.6822(4) 0.1677(4) 0.6334(4) 0.0179(15) Uani 1.000000 .
C9 C 0.3601(5) 0.3766(4) 1.0039(4) 0.0173(17) Uani 1.000000 .
C02D C 0.7488(6) 0.5002(5) 0.4109(6) 0.033(2) Uani 1.000000 .
C02E C 0.7789(5) 0.2677(4) 0.4763(5) 0.0189(18) Uani 1.000000 .
C02F C 0.3641(5) 0.3031(5) 0.9959(5) 0.0222(19) Uani 1.000000 .
H02F H 0.3304(5) 0.2735(5) 1.0283(5) 0.027(2) Uiso 1.000000 R
C02G C 0.8457(5) 0.0439(5) 0.3323(5) 0.025(2) Uani 1.000000 .
C02H C 0.4089(5) 0.6561(5) 0.9870(5) 0.0214(19) Uani 1.000000 .
C02I C 0.3477(5) 0.3587(4) 0.7946(5) 0.0182(17) Uani 1.000000 .
H02I H 0.3098(5) 0.3372(4) 0.8304(5) 0.022(2) Uiso 1.000000 R
N2 N 0.6483(4) 0.3154(4) 0.5026(4) 0.0158(14) Uani 1.000000 .
C02K C 0.4109(5) 0.4176(4) 0.9564(5) 0.0203(18) Uani 1.000000 .
H02K H 0.4111(5) 0.4671(4) 0.9619(5) 0.024(2) Uiso 1.000000 R
C02L C 0.7048(6) 0.7946(5) 0.4283(5) 0.025(2) Uani 1.000000 .
C02M C 0.7140(6) 0.1731(5) 0.6942(5) 0.0229(19) Uani 1.000000 .
C02N C 0.7591(6) 0.4613(5) 0.3514(6) 0.034(2) Uani 1.000000 .
C02O C 0.4643(5) 0.3146(4) 0.8919(4) 0.0166(17) Uani 1.000000 .
C02P C 0.7528(6) 0.1826(5) 0.8223(5) 0.029(2) Uani 1.000000 .
H02P H 0.7670(6) 0.1855(5) 0.8665(5) 0.035(3) Uiso 1.000000 R
C02Q C 0.4054(5) 0.4702(4) 0.7403(4) 0.0159(17) Uani 1.000000 .
C02R C 0.2432(6) 0.5624(5) 0.9737(5) 0.027(2) Uani 1.000000 .
C02S C 0.3854(5) 0.0989(5) 0.7588(5) 0.027(2) Uani 1.000000 .
H02S H 0.3840(5) 0.0490(5) 0.7585(5) 0.032(2) Uiso 1.000000 R
C02T C 0.3389(5) 0.2062(5) 0.8143(5) 0.0229(19) Uani 1.000000 .
H02T H 0.3068(5) 0.2304(5) 0.8511(5) 0.027(2) Uiso 1.000000 R
C02U C 0.7843(6) 0.1487(5) 0.7038(5) 0.027(2) Uani 1.000000 .
H02U H 0.8195(6) 0.1284(5) 0.6663(5) 0.033(3) Uiso 1.000000 R
C02V C 1.0120(6) 0.7551(5) 0.1817(6) 0.033(2) Uani 1.000000 .
C02W C 0.3705(5) 0.7913(5) 0.7720(5) 0.0212(18) Uani 1.000000 .
C02X C 0.2349(6) 0.3984(5) 1.1816(5) 0.029(2) Uani 1.000000 .
H02X H 0.2231(6) 0.3734(5) 1.2255(5) 0.035(3) Uiso 1.000000 R
C02Y C 0.9633(5) 0.1752(5) 0.3859(5) 0.026(2) Uani 1.000000 .
C02Z C 0.7904(6) -0.0703(5) 0.2807(5) 0.032(2) Uani 1.000000 .
H02Z H 0.7708(6) -0.1107(5) 0.2632(5) 0.039(3) Uiso 1.000000 R
C030 C 0.8055(6) 0.4868(5) 0.2912(5) 0.030(2) Uani 1.000000 .
C031 C 0.5099(5) 0.9042(4) 0.8648(5) 0.0197(18) Uani 1.000000 .
C032 C 0.6880(5) 0.7790(4) 0.7315(5) 0.024(2) Uani 1.000000 .
C033 C 0.3770(5) 0.7225(5) 0.9954(5) 0.0213(19) Uani 1.000000 .
N4 N 0.5908(4) 0.2301(4) 0.7336(4) 0.0158(14) Uani 1.000000 .
H4 H 0.5525(4) 0.2028(4) 0.7616(4) 0.0190(17) Uiso 1.000000 R
C035 C 0.3615(5) 0.5785(4) 0.7966(5) 0.0229(19) Uani 1.000000 .
H035 H 0.3649(5) 0.6282(4) 0.7979(5) 0.027(2) Uiso 1.000000 R
N1 N 0.5490(4) 0.3743(4) 0.5984(4) 0.0172(15) Uani 1.000000 .
H1 H 0.5549(4) 0.4224(4) 0.6023(4) 0.0206(18) Uiso 1.000000 R
C037 C 0.6003(5) 0.5368(4) 0.7553(5) 0.0216(19) Uani 1.000000 .
H037 H 0.5654(5) 0.5578(4) 0.7925(5) 0.026(2) Uiso 1.000000 R
C038 C 0.8331(5) 0.2338(4) 0.4257(5) 0.0192(18) Uani 1.000000 .
H038 H 0.8210(5) 0.2260(4) 0.3814(5) 0.023(2) Uiso 1.000000 R
C039 C 0.9143(5) 0.7014(5) 0.2735(5) 0.024(2) Uani 1.000000 .
C03A C 0.1673(7) 0.6637(5) 1.0058(5) 0.034(2) Uani 1.000000 .
H03A H 0.1364(7) 0.6918(5) 1.0401(5) 0.050000 Uiso 1.000000 R
C03B C 0.2649(6) 0.4712(5) 1.0556(5) 0.0237(19) Uani 1.000000 .
C03C C 0.8400(6) 0.5510(5) 0.2899(5) 0.027(2) Uani 1.000000 .
C03D C 0.7455(6) 0.7370(5) 0.3996(5) 0.026(2) Uani 1.000000 .
C03E C 0.6239(5) 0.7969(4) 0.7812(5) 0.0219(19) Uani 1.000000 .
C03F C 0.5181(5) 0.9653(4) 0.8250(5) 0.0196(18) Uani 1.000000 .
C03G C 0.5369(6) 0.9063(5) 0.9255(5) 0.025(2) Uani 1.000000 .
C03H C 0.7033(5) 0.4758(5) 0.6456(5) 0.0206(18) Uani 1.000000 .
H03H H 0.7386(5) 0.4547(5) 0.6087(5) 0.025(2) Uiso 1.000000 R
C03I C 0.3040(5) 0.4072(5) 1.0619(5) 0.0204(18) Uani 1.000000 .
N7 N 0.4827(4) 0.2509(4) 0.6540(4) 0.0163(14) Uani 1.000000 .
H7a H 0.4664(4) 0.2472(4) 0.6120(4) 0.0195(17) Uiso 1.000000 R
C03K C 0.5479(5) 1.0262(4) 0.8443(5) 0.025(2) Uani 1.000000 .
C03L C 0.5526(5) 0.8167(4) 0.7671(5) 0.0195(18) Uani 1.000000 .
C03M C 0.8323(5) 0.5927(5) 0.3476(5) 0.0226(19) Uani 1.000000 .
C03N C 0.6623(5) 0.2038(4) 0.7482(5) 0.0176(17) Uani 1.000000 .
C03O C 0.2993(6) 0.7900(5) 0.7576(5) 0.027(2) Uani 1.000000 .
C03P C 0.9209(5) 0.2243(5) 0.5043(5) 0.0227(19) Uani 1.000000 .
H03P H 0.9694(5) 0.2093(5) 0.5139(5) 0.027(2) Uiso 1.000000 R
C03Q C 0.5706(6) 0.9651(5) 0.9460(5) 0.031(2) Uani 1.000000 .
C03R C 0.5587(5) 0.3209(4) 0.4175(5) 0.0222(19) Uani 1.000000 .
H03R H 0.5944(5) 0.2985(4) 0.3819(5) 0.027(2) Uiso 1.000000 R
C03S C 0.7673(5) 0.0291(5) 0.3528(5) 0.0230(19) Uani 1.000000 .
C03T C 0.7181(5) 0.1331(4) 0.5821(5) 0.0187(18) Uani 1.000000 .
H03T H 0.7665(5) 0.1125(4) 0.5858(5) 0.022(2) Uiso 1.000000 R
C03U C 0.5988(5) 0.1397(4) 0.4433(4) 0.0181(17) Uani 1.000000 .
H03U H 0.5522(5) 0.1594(4) 0.4335(4) 0.022(2) Uiso 1.000000 R
C03V C 0.8201(6) 0.8466(5) 0.4379(5) 0.029(2) Uani 1.000000 .
C03W C 0.2593(6) 0.5841(5) 0.9040(5) 0.027(2) Uani 1.000000 .
C03X C 0.6902(5) 0.1229(4) 0.5190(4) 0.0169(17) Uani 1.000000 .
C03Y C 0.2865(6) 0.3696(5) 1.1268(5) 0.027(2) Uani 1.000000 .
H03Y H 0.3100(6) 0.3251(5) 1.1329(5) 0.033(3) Uiso 1.000000 R
C03Z C 0.8593(6) 0.7878(5) 0.4082(5) 0.026(2) Uani 1.000000 .
C040 C 0.9623(6) 0.7640(6) 0.1382(5) 0.037(3) Uani 1.000000 .
C041 C 0.8694(5) 0.2581(5) 0.5544(5) 0.0224(19) Uani 1.000000 .
H041 H 0.8828(5) 0.2667(5) 0.5980(5) 0.027(2) Uiso 1.000000 R
C042 C 0.6189(5) 0.1504(4) 0.5091(4) 0.0184(18) Uani 1.000000 .
C043 C 0.4652(6) 0.6451(4) 0.9300(5) 0.0225(19) Uani 1.000000 .
C044 C 0.6498(6) 0.5781(5) 0.7064(5) 0.028(2) Uani 1.000000 .
H044 H 0.6484(6) 0.6278(5) 0.7103(5) 0.034(3) Uiso 1.000000 R
C045 C 0.7422(6) 0.8484(5) 0.4491(5) 0.028(2) Uani 1.000000 .
C046 C 0.4886(5) 0.6995(4) 0.8821(5) 0.0217(19) Uani 1.000000 .
C047 C 0.3860(5) 0.2436(4) 0.7588(5) 0.0180(18) Uani 1.000000 .
C048 C 0.3401(5) 0.1349(5) 0.8145(5) 0.025(2) Uani 1.000000 .
H048 H 0.3099(5) 0.1089(5) 0.8527(5) 0.030(2) Uiso 1.000000 R
C049 C 0.4312(5) 0.2088(4) 0.7052(5) 0.0179(17) Uani 1.000000 .
C04A C 0.9033(5) 0.2115(4) 0.4387(5) 0.023(2) Uani 1.000000 .
C04B C 0.9442(6) 0.6363(5) 0.3957(5) 0.027(2) Uani 1.000000 .
C04C C 0.4084(6) 0.5438(4) 0.7428(5) 0.0222(19) Uani 1.000000 .
H04C H 0.4427(6) 0.5698(4) 0.7074(5) 0.027(2) Uiso 1.000000 R
C04D C 0.2143(5) 0.5007(5) 1.1095(5) 0.024(2) Uani 1.000000 .
C04E C 0.5112(5) 0.4336(4) 0.8518(4) 0.0182(17) Uani 1.000000 .
H04E H 0.5102(5) 0.4821(4) 0.8621(4) 0.022(2) Uiso 1.000000 R
C04F C 0.8248(5) 0.7299(5) 0.3896(5) 0.0219(19) Uani 1.000000 .
C04G C 0.1956(6) 0.6003(5) 1.0265(5) 0.028(2) Uani 1.000000 .
C04H C 0.1821(7) 0.6879(6) 0.9371(6) 0.041(3) Uani 1.000000 .
H04H H 0.1604(7) 0.7315(6) 0.9247(6) 0.050(3) Uiso 1.000000 R
C04I C 0.6820(6) 0.2076(5) 0.8142(5) 0.026(2) Uani 1.000000 .
H04I H 0.6469(6) 0.2270(5) 0.8522(5) 0.031(2) Uiso 1.000000 R
C04J C 0.7407(6) -0.0280(5) 0.3253(5) 0.027(2) Uani 1.000000 .
H04J H 0.6873(6) -0.0388(5) 0.3369(5) 0.050000 Uiso 1.000000 R
C04K C 0.7010(5) 0.5485(5) 0.6521(5) 0.024(2) Uani 1.000000 .
H04K H 0.7346(5) 0.5777(5) 0.6192(5) 0.029(2) Uiso 1.000000 R
C04L C 1.0762(6) 0.1057(6) 0.2954(6) 0.040(3) Uani 1.000000 .
H04L H 1.1157(6) 0.0830(6) 0.2633(6) 0.048(3) Uiso 1.000000 R
C04M C 0.6467(5) 0.1006(5) 0.3933(5) 0.0214(19) Uani 1.000000 .
H04M H 0.6314(5) 0.0927(5) 0.3503(5) 0.026(2) Uiso 1.000000 R
C04N C 0.7864(6) 0.5636(5) 0.4068(5) 0.026(2) Uani 1.000000 .
C04O C 0.8859(6) 0.7438(6) 0.1614(6) 0.038(3) Uani 1.000000 .
C04P C 0.4882(6) 0.3413(5) 0.4069(5) 0.028(2) Uani 1.000000 .
H04P H 0.4744(6) 0.3313(5) 0.3638(5) 0.034(3) Uiso 1.000000 R
C04Q C 0.5534(5) 0.8230(4) 0.6957(5) 0.0218(19) Uani 1.000000 .
C04R C 0.1760(6) 0.5730(5) 1.1024(5) 0.031(2) Uani 1.000000 .
C04S C 0.9443(6) 0.6439(5) 0.4659(5) 0.028(2) Uani 1.000000 .
C04T C 0.3971(5) 0.8443(4) 0.8080(5) 0.0213(19) Uani 1.000000 .
C04U C 0.6142(6) 0.8066(5) 0.6440(5) 0.025(2) Uani 1.000000 .
C04V C 0.7373(5) 0.0835(5) 0.4675(5) 0.0226(19) Uani 1.000000 .
H04V H 0.7844(5) 0.0638(5) 0.4763(5) 0.027(2) Uiso 1.000000 R
C04W C 0.2044(7) 0.6212(5) 1.1498(5) 0.037(3) Uani 1.000000 .
H04a H 0.179(3) 0.6672(14) 1.148(3) 0.055(4) Uiso 1.000000 GR
H04b H 0.193(4) 0.601(2) 1.1977(8) 0.055(4) Uiso 1.000000 GR
H04d H 0.2603(10) 0.627(3) 1.135(2) 0.055(4) Uiso 1.000000 GR
C04X C 0.6024(5) 0.4649(4) 0.7493(5) 0.0185(18) Uani 1.000000 .
C04Y C 0.2284(6) 0.6493(5) 0.8858(5) 0.030(2) Uani 1.000000 .
H04Y H 0.2392(6) 0.6668(5) 0.8386(5) 0.036(3) Uiso 1.000000 R
C04Z C 0.9996(6) 0.6119(5) 0.5009(6) 0.031(2) Uani 1.000000 .
C050 C 0.5744(5) 1.0255(5) 0.9048(5) 0.024(2) Uani 1.000000 .
C051 C 0.6531(5) 0.4349(4) 0.6942(5) 0.0178(17) Uani 1.000000 .
C052 C 0.9803(6) 0.0247(6) 0.2596(6) 0.039(3) Uani 1.000000 .
C053 C 0.7958(5) 0.2804(4) 0.5421(5) 0.0188(18) Uani 1.000000 .
C054 C 0.6855(7) 0.9740(6) 0.7036(6) 0.040(3) Uiso 1.000000 .
C055 C 0.6837(6) 0.7848(5) 0.6616(5) 0.028(2) Uani 1.000000 .
B2 B 0.4818(6) 0.8340(5) 0.8307(5) 0.018(2) Uani 1.000000 .
C1 C 0.9796(8) 0.9613(7) 0.0121(8) 0.056(3) Uiso 1.000000 .
C058 C 1.0386(5) 0.1920(5) 0.3783(6) 0.032(2) Uani 1.000000 .
H058 H 1.0528(5) 0.2280(5) 0.4056(6) 0.038(3) Uiso 1.000000 R
C059 C 0.7058(5) 0.2874(4) 0.4599(4) 0.0165(17) Uani 1.000000 .
H059 H 0.6988(5) 0.2792(4) 0.4139(4) 0.020(2) Uiso 1.000000 R
C05A C 1.0000(6) 0.0829(6) 0.3023(6) 0.032(2) Uani 1.000000 .
B1 B 0.8799(6) 0.6653(6) 0.3517(6) 0.024(2) Uani 1.000000 .
C05C C 1.0036(5) 0.5908(5) 0.3637(5) 0.026(2) Uani 1.000000 .
C05D C 1.0556(6) 0.5704(5) 0.4661(6) 0.036(3) Uani 1.000000 .
C05E C 0.8653(6) 0.7154(5) 0.2272(6) 0.030(2) Uani 1.000000 .
C05F C 1.0957(6) 0.1579(6) 0.3317(7) 0.041(3) Uani 1.000000 .
H05F H 1.1481(6) 0.1716(6) 0.3258(7) 0.049(3) Uiso 1.000000 R
C6 C 0.8922(13) 0.9353(10) 0.0676(7) 0.115(10) Uani 1.000000 .
C05H C 0.7167(5) 0.0728(5) 0.4049(5) 0.0204(18) Uani 1.000000 .
C05I C 0.1997(6) 0.4639(5) 1.1732(5) 0.031(2) Uani 1.000000 .
H05I H 0.1654(6) 0.4833(5) 1.2118(5) 0.038(3) Uiso 1.000000 R
C05J C 1.0577(6) 0.5597(5) 0.3963(6) 0.035(2) Uani 1.000000 .
C05K C 1.0338(7) -0.0384(7) 0.2656(10) 0.070(5) Uani 1.000000 .
H05a H 1.025(4) -0.056(3) 0.3144(13) 0.050000 Uiso 1.000000 GR
H05b H 1.023(3) -0.0758(19) 0.236(4) 0.075000 Uiso 1.000000 GR
H05c H 1.0877(7) -0.0239(13) 0.250(4) 0.075000 Uiso 1.000000 GR
C05L C 0.2237(9) 0.9381(8) 0.0111(8) 0.063(4) Uiso 1.000000 .
C145 C 0.9090(11) 0.524(2) 0.0555(17) 0.079(14) Uani 0.500000 .
C143 C 0.8804(12) 0.6527(10) -0.0531(10) 0.025(4) Uiso 0.500000 .
C20 C 0.9906(8) 0.0494(10) 0.1828(7) 0.072(5) Uani 1.000000 .
H20a H 0.971(5) 0.014(2) 0.1566(11) 0.050000 Uiso 1.000000 GR
H20b H 0.962(4) 0.094(2) 0.1793(8) 0.075000 Uiso 1.000000 GR
H20c H 1.0457(9) 0.057(5) 0.1632(14) 0.075000 Uiso 1.000000 GR
C139 C 1.0009(9) 0.4111(8) 0.2519(8) 0.062(4) Uiso 1.000000 .
C141 C 0.0666(11) 0.7062(10) 0.7703(10) 0.084(5) Uiso 1.000000 .
C142 C 0.0146(14) 0.7857(13) 0.8902(13) 0.114(7) Uiso 1.000000 .
C21 C 0.8307(14) 0.8357(13) 0.9561(13) 0.113(7) Uiso 1.000000 .
C11 C 0.931(4) 0.648(3) -0.074(3) 0.14(2) Uiso 0.500000 .
C12 C 0.8474(19) 0.6343(17) 0.0212(17) 0.066(8) Uiso 0.500000 .
C13 C 0.9093(12) 0.5593(13) 0.0577(12) 0.020(5) Uiso 0.500000 .
C14 C 0.900(2) 0.584(2) 0.038(2) 0.068(10) Uiso 0.500000 .


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
Ni1 Ni2 2.7095(18) . ?
Ni1 O00N 1.825(6) . ?
Ni1 N5 1.865(7) . ?
Ni1 N1 1.925(7) . ?
Ni1 N7 1.879(7) . ?
Ni2 O01F 1.822(6) . ?
Ni2 N022 1.851(7) . ?
Ni2 N3 1.887(7) . ?
Ni2 N4 1.900(7) . ?
Ni3 Ni4 2.6284(18) . ?
Ni3 O01J 1.831(6) . ?
Ni3 N3 1.905(7) . ?
Ni3 N2 1.869(7) . ?
Ni3 N1 1.876(7) . ?
Ni4 O00W 1.840(6) . ?
Ni4 N6 1.878(7) . ?
Ni4 N4 1.892(7) . ?
Ni4 N7 1.917(7) . ?
Cl05 C054 1.760(12) . ?
Cl06 C054 1.755(12) . ?
Cl07 C05L 1.687(16) . ?
Cl08 C05L 1.758(16) . ?
F5 C5 1.337(9) . ?
F10 C03F 1.352(11) . ?
F40 C03D 1.338(10) . ?
F3 C02H 1.335(10) . ?
F27 C05E 1.344(11) . ?
F20 C03E 1.349(11) . ?
F39 C02L 1.347(11) . ?
F35 C04S 1.347(12) . ?
F6 C03G 1.346(11) . ?
F1 C046 1.366(10) . ?
F15 C02W 1.362(10) . ?
F36 C03Z 1.347(11) . ?
F22 C02D 1.341(12) . ?
O00N C02Q 1.298(10) . ?
F9 C03K 1.346(11) . ?
F38 C045 1.356(11) . ?
F2 C043 1.359(10) . ?
F7 C03Q 1.340(12) . ?
F4 C033 1.346(10) . ?
F34 C04Z 1.331(12) . ?
F8 C050 1.336(10) . ?
F11 C3 1.344(10) . ?
O00W C042 1.291(10) . ?
F21 C04N 1.359(11) . ?
O00Z C02R 1.380(11) . ?
O00Z C03B 1.376(11) . ?
F26 C03C 1.335(11) . ?
F30 C02V 1.340(11) . ?
O012 C026 1.348(11) . ?
O012 C02G 1.369(11) . ?
F31 C4aa 1.351(11) . ?
F23 C02N 1.321(11) . ?
F16 C04Q 1.342(11) . ?
F18 C055 1.321(11) . ?
Cl2 C21 1.65(2) . ?
F12 C01Q 1.337(11) . ?
F19 C032 1.329(11) . ?
F13 C2 1.326(11) . ?
F14 C03O 1.362(11) . ?
F32 C05C 1.341(12) . ?
F17 C04U 1.329(11) . ?
F37 C03V 1.335(11) . ?
O01F C02O 1.302(10) . ?
F29 C040 1.343(12) . ?
F28 C04O 1.334(13) . ?
F24 C030 1.334(11) . ?
O01J C053 1.292(10) . ?
F25 C05J 1.356(12) . ?
C17 C18 1.392(14) . ?
C17 C04P 1.405(14) . ?
N5 C02I 1.284(11) . ?
N5 C047 1.421(10) . ?
C15 C3aa 1.416(14) . ?
C15 C02Z 1.331(15) . ?
C4aa C02V 1.399(15) . ?
C4aa C039 1.369(13) . ?
Cl3 C21 1.73(3) . ?
C01Q C3 1.352(14) . ?
C01Q C2 1.374(14) . ?
C8 C02F 1.371(12) . ?
C8 C02O 1.396(12) . ?
C3aa C02G 1.378(12) . ?
C3aa C052 1.513(14) . ?
F33 C05D 1.341(12) . ?
C01U C18 1.402(13) . ?
C01U C16 1.365(12) . ?
C01U N1 1.440(11) . ?
C1aa C2aa 1.370(12) . ?
C1aa C035 1.403(13) . ?
C1aa C03W 1.481(12) . ?
C5 C4 1.385(12) . ?
C5 C033 1.372(12) . ?
C4 C046 1.356(12) . ?
C4 B2 1.666(13) . ?
C2aa C023 1.411(12) . ?
C10 C02K 1.404(12) . ?
C10 C02O 1.417(11) . ?
C10 C04E 1.413(12) . ?
C7 C02P 1.375(13) . ?
C7 C02U 1.374(14) . ?
N022 C04E 1.302(11) . ?
N022 C04X 1.415(11) . ?
C023 C02I 1.428(11) . ?
C023 C02Q 1.402(12) . ?
C16 N2 1.410(11) . ?
C16 C03R 1.406(13) . ?
C3 C04T 1.394(12) . ?
C026 C02Y 1.403(14) . ?
C026 C05A 1.388(13) . ?
C0aa C04R 1.535(16) . ?
C2 C03O 1.376(14) . ?
N3 C051 1.449(10) . ?
C19 C02S 1.371(13) . ?
C19 C049 1.384(12) . ?
N6 C02M 1.421(11) . ?
N6 C03T 1.274(11) . ?
C9 C02F 1.411(12) . ?
C9 C02K 1.380(12) . ?
C9 C03I 1.478(12) . ?
C02D C02N 1.381(16) . ?
C02D C04N 1.377(14) . ?
C02E C038 1.400(12) . ?
C02E C053 1.408(13) . ?
C02E C059 1.432(12) . ?
C02G C03S 1.393(14) . ?
C02H C033 1.375(12) . ?
C02H C043 1.357(13) . ?
N2 C059 1.299(11) . ?
C02L C03D 1.376(13) . ?
C02L C045 1.346(14) . ?
C02M C02U 1.364(13) . ?
C02M C03N 1.390(12) . ?
C02N C030 1.366(15) . ?
C02P C04I 1.368(14) . ?
C02Q C04C 1.403(11) . ?
C02R C03W 1.381(14) . ?
C02R C04G 1.407(13) . ?
C02S C048 1.408(13) . ?
C02T C047 1.402(13) . ?
C02T C048 1.354(13) . ?
C02V C040 1.345(16) . ?
C02W C03O 1.345(14) . ?
C02W C04T 1.391(13) . ?
C02X C03Y 1.383(13) . ?
C02X C05I 1.401(14) . ?
C02Y C04A 1.502(12) . ?
C02Y C058 1.353(14) . ?
C02Z C04J 1.379(13) . ?
C030 C03C 1.371(13) . ?
C031 C03F 1.364(12) . ?
C031 C03G 1.366(13) . ?
C031 B2 1.642(12) . ?
C032 C03E 1.382(13) . ?
C032 C055 1.383(14) . ?
N4 C03N 1.427(11) . ?
C035 C04C 1.383(13) . ?
C037 C044 1.385(13) . ?
C037 C04X 1.374(12) . ?
C038 C04A 1.374(13) . ?
C039 B1 1.651(15) . ?
C039 C05E 1.388(14) . ?
C03A C04G 1.374(14) . ?
C03A C04H 1.376(15) . ?
C03B C03I 1.402(13) . ?
C03B C04D 1.369(13) . ?
C03C C03M 1.386(13) . ?
C03D C04F 1.380(13) . ?
C03E C03L 1.387(13) . ?
C03F C03K 1.378(12) . ?
C03G C03Q 1.386(13) . ?
C03H C04K 1.392(12) . ?
C03H C051 1.385(12) . ?
C03I C03Y 1.411(12) . ?
N7 C049 1.436(11) . ?
C03K C050 1.353(14) . ?
C03L C04Q 1.391(13) . ?
C03L B2 1.616(13) . ?
C03M C04N 1.373(13) . ?
C03M B1 1.640(14) . ?
C03N C04I 1.406(13) . ?
C03P C041 1.367(12) . ?
C03P C04A 1.409(14) . ?
C03Q C050 1.369(14) . ?
C03R C04P 1.351(14) . ?
C03S C04J 1.361(13) . ?
C03S C05H 1.482(12) . ?
C03T C03X 1.437(12) . ?
C03U C042 1.425(12) . ?
C03U C04M 1.387(12) . ?
C03V C03Z 1.388(14) . ?
C03V C045 1.348(15) . ?
C03W C04Y 1.408(13) . ?
C03X C042 1.402(12) . ?
C03X C04V 1.402(12) . ?
C03Z C04F 1.363(13) . ?
C040 C04O 1.389(16) . ?
C041 C053 1.423(12) . ?
C043 C046 1.376(13) . ?
C044 C04K 1.379(13) . ?
C047 C049 1.368(12) . ?
C04B C04S 1.384(14) . ?
C04B B1 1.634(15) . ?
C04B C05C 1.410(13) . ?
C04D C04R 1.534(13) . ?
C04D C05I 1.382(14) . ?
C04F B1 1.657(14) . ?
C04G C04R 1.524(14) . ?
C04H C04Y 1.385(14) . ?
C04L C05A 1.399(15) . ?
C04L C05F 1.332(16) . ?
C04M C05H 1.394(13) . ?
C04O C05E 1.356(15) . ?
C04Q C04U 1.360(13) . ?
C04R C04W 1.491(14) . ?
C04S C04Z 1.417(14) . ?
C04T B2 1.651(14) . ?
C04U C055 1.391(15) . ?
C04V C05H 1.369(13) . ?
C04X C051 1.389(12) . ?
C04Z C05D 1.346(15) . ?
C052 C05A 1.499(15) . ?
C052 C05K 1.530(17) . ?
C052 C20 1.530(19) . ?
C1 C1 1.66(3) 2_775 ?
C1 C6 1.76(3) . ?
C058 C05F 1.385(14) . ?
C05C C05J 1.364(14) . ?
C05D C05J 1.380(17) . ?
C145 C13 0.67(4) . ?
C145 C14 1.20(6) . ?
C143 C11 0.90(6) . ?
C143 C12 1.48(4) . ?
C12 C13 1.98(4) . ?
C12 C14 1.40(5) . ?
C13 C14 0.64(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00N Ni1 Ni2 98.77(19) . . ?
N5 Ni1 Ni2 88.1(2) . . ?
N5 Ni1 O00N 94.1(3) . . ?
N1 Ni1 Ni2 93.6(2) . . ?
N1 Ni1 O00N 86.0(3) . . ?
N1 Ni1 N5 178.3(3) . . ?
N7 Ni1 Ni2 88.5(2) . . ?
N7 Ni1 O00N 172.4(3) . . ?
N7 Ni1 N5 88.2(3) . . ?
N7 Ni1 N1 91.4(3) . . ?
O01F Ni2 Ni1 101.41(19) . . ?
N022 Ni2 Ni1 91.8(2) . . ?
N022 Ni2 O01F 94.4(3) . . ?
N3 Ni2 Ni1 87.3(2) . . ?
N3 Ni2 O01F 170.8(3) . . ?
N3 Ni2 N022 88.0(3) . . ?
N4 Ni2 Ni1 91.4(2) . . ?
N4 Ni2 O01F 85.5(3) . . ?
N4 Ni2 N022 176.8(3) . . ?
N4 Ni2 N3 91.6(3) . . ?
O01J Ni3 Ni4 98.36(19) . . ?
N3 Ni3 Ni4 91.1(2) . . ?
N3 Ni3 O01J 84.5(3) . . ?
N2 Ni3 Ni4 92.0(2) . . ?
N2 Ni3 O01J 95.1(3) . . ?
N2 Ni3 N3 176.8(3) . . ?
N1 Ni3 Ni4 90.4(2) . . ?
N1 Ni3 O01J 170.9(3) . . ?
N1 Ni3 N3 93.1(3) . . ?
N1 Ni3 N2 86.7(3) . . ?
O00W Ni4 Ni3 96.60(19) . . ?
N6 Ni4 Ni3 92.7(2) . . ?
N6 Ni4 O00W 95.1(3) . . ?
N4 Ni4 Ni3 91.4(2) . . ?
N4 Ni4 O00W 171.7(3) . . ?
N4 Ni4 N6 86.7(3) . . ?
N7 Ni4 Ni3 92.2(2) . . ?
N7 Ni4 O00W 86.8(3) . . ?
N7 Ni4 N6 174.5(3) . . ?
N7 Ni4 N4 90.7(3) . . ?
C02Q O00N Ni1 128.5(5) . . ?
C042 O00W Ni4 126.6(6) . . ?
C03B O00Z C02R 120.1(7) . . ?
C02G O012 C026 119.3(7) . . ?
C02O O01F Ni2 128.8(5) . . ?
C053 O01J Ni3 127.8(6) . . ?
C04P C17 C18 118.9(9) . . ?
C02I N5 Ni1 126.7(6) . . ?
C047 N5 Ni1 111.1(6) . . ?
C047 N5 C02I 122.2(7) . . ?
C02Z C15 C3aa 121.3(9) . . ?
C02V C4aa F31 115.7(8) . . ?
C039 C4aa F31 121.7(9) . . ?
C039 C4aa C02V 122.7(9) . . ?
C3 C01Q F12 121.7(9) . . ?
C2 C01Q F12 118.3(9) . . ?
C2 C01Q C3 120.0(9) . . ?
C02O C8 C02F 121.6(8) . . ?
C02G C3aa C15 115.6(9) . . ?
C052 C3aa C15 121.5(8) . . ?
C052 C3aa C02G 122.8(9) . . ?
C16 C01U C18 122.1(8) . . ?
N1 C01U C18 121.6(8) . . ?
N1 C01U C16 116.2(7) . . ?
C035 C1aa C2aa 117.5(8) . . ?
C03W C1aa C2aa 123.8(9) . . ?
C03W C1aa C035 118.6(8) . . ?
C4 C5 F5 120.3(8) . . ?
C033 C5 F5 115.6(8) . . ?
C033 C5 C4 124.0(8) . . ?
C046 C4 C5 113.4(8) . . ?
B2 C4 C5 118.6(7) . . ?
B2 C4 C046 127.7(8) . . ?
C023 C2aa C1aa 121.8(8) . . ?
C01U C18 C17 118.0(9) . . ?
C02O C10 C02K 119.9(8) . . ?
C04E C10 C02K 119.2(7) . . ?
C04E C10 C02O 120.9(8) . . ?
C02U C7 C02P 120.0(9) . . ?
C04E N022 Ni2 125.9(6) . . ?
C04X N022 Ni2 113.1(6) . . ?
C04X N022 C04E 121.0(7) . . ?
C02I C023 C2aa 118.2(8) . . ?
C02Q C023 C2aa 120.0(7) . . ?
C02Q C023 C02I 121.6(7) . . ?
N2 C16 C01U 113.8(7) . . ?
C03R C16 C01U 119.6(8) . . ?
C03R C16 N2 126.6(8) . . ?
C01Q C3 F11 114.4(8) . . ?
C04T C3 F11 120.4(8) . . ?
C04T C3 C01Q 125.1(9) . . ?
C02Y C026 O012 115.6(8) . . ?
C05A C026 O012 123.0(9) . . ?
C05A C026 C02Y 121.3(9) . . ?
C01Q C2 F13 121.6(9) . . ?
C03O C2 F13 121.2(9) . . ?
C03O C2 C01Q 117.2(9) . . ?
Ni3 N3 Ni2 119.4(4) . . ?
C051 N3 Ni2 108.8(5) . . ?
C051 N3 Ni3 111.0(5) . . ?
C049 C19 C02S 119.2(9) . . ?
C02M N6 Ni4 113.6(6) . . ?
C03T N6 Ni4 126.5(6) . . ?
C03T N6 C02M 119.9(7) . . ?
C02K C9 C02F 117.4(8) . . ?
C03I C9 C02F 120.4(8) . . ?
C03I C9 C02K 122.2(8) . . ?
C02N C02D F22 121.2(9) . . ?
C04N C02D F22 120.8(10) . . ?
C04N C02D C02N 118.0(10) . . ?
C053 C02E C038 120.3(8) . . ?
C059 C02E C038 118.3(8) . . ?
C059 C02E C053 121.4(8) . . ?
C9 C02F C8 121.5(8) . . ?
C3aa C02G O012 121.9(9) . . ?
C03S C02G O012 114.4(7) . . ?
C03S C02G C3aa 123.6(9) . . ?
C033 C02H F3 120.3(8) . . ?
C043 C02H F3 121.6(8) . . ?
C043 C02H C033 118.2(8) . . ?
C023 C02I N5 124.8(8) . . ?
C16 N2 Ni3 112.8(5) . . ?
C059 N2 Ni3 125.2(6) . . ?
C059 N2 C16 121.9(7) . . ?
C9 C02K C10 121.9(8) . . ?
C03D C02L F39 120.8(9) . . ?
C045 C02L F39 119.1(8) . . ?
C045 C02L C03D 120.1(9) . . ?
C02U C02M N6 127.2(8) . . ?
C03N C02M N6 111.8(8) . . ?
C03N C02M C02U 120.9(8) . . ?
C02D C02N F23 119.7(10) . . ?
C030 C02N F23 120.9(10) . . ?
C030 C02N C02D 119.4(9) . . ?
C8 C02O O01F 119.2(7) . . ?
C10 C02O O01F 123.3(8) . . ?
C10 C02O C8 117.5(8) . . ?
C04I C02P C7 121.5(9) . . ?
C023 C02Q O00N 123.8(7) . . ?
C04C C02Q O00N 117.8(8) . . ?
C04C C02Q C023 118.3(8) . . ?
C03W C02R O00Z 114.5(8) . . ?
C04G C02R O00Z 121.6(9) . . ?
C04G C02R C03W 123.9(9) . . ?
C048 C02S C19 119.9(9) . . ?
C048 C02T C047 118.8(8) . . ?
C02M C02U C7 119.8(9) . . ?
C4aa C02V F30 119.8(9) . . ?
C040 C02V F30 119.3(10) . . ?
C040 C02V C4aa 120.9(9) . . ?
C03O C02W F15 117.4(8) . . ?
C04T C02W F15 118.3(8) . . ?
C04T C02W C03O 124.3(8) . . ?
C05I C02X C03Y 120.9(9) . . ?
C04A C02Y C026 121.4(8) . . ?
C058 C02Y C026 118.5(9) . . ?
C058 C02Y C04A 119.9(9) . . ?
C04J C02Z C15 121.2(10) . . ?
C02N C030 F24 119.4(9) . . ?
C03C C030 F24 120.6(10) . . ?
C03C C030 C02N 119.9(9) . . ?
C03G C031 C03F 114.8(8) . . ?
B2 C031 C03F 117.8(8) . . ?
B2 C031 C03G 126.7(8) . . ?
C03E C032 F19 121.2(9) . . ?
C055 C032 F19 120.0(9) . . ?
C055 C032 C03E 118.8(9) . . ?
C5 C033 F4 121.0(8) . . ?
C02H C033 F4 119.5(8) . . ?
C02H C033 C5 119.6(8) . . ?
Ni4 N4 Ni2 117.4(4) . . ?
C03N N4 Ni2 111.1(5) . . ?
C03N N4 Ni4 109.8(5) . . ?
C04C C035 C1aa 122.2(8) . . ?
Ni3 N1 Ni1 116.1(4) . . ?
C01U N1 Ni1 113.2(5) . . ?
C01U N1 Ni3 110.2(5) . . ?
C04X C037 C044 119.2(8) . . ?
C04A C038 C02E 121.4(9) . . ?
B1 C039 C4aa 126.7(9) . . ?
C05E C039 C4aa 113.3(9) . . ?
C05E C039 B1 119.9(8) . . ?
C04H C03A C04G 122.3(9) . . ?
C03I C03B O00Z 113.4(8) . . ?
C04D C03B O00Z 122.8(8) . . ?
C04D C03B C03I 123.8(8) . . ?
C030 C03C F26 114.5(9) . . ?
C03M C03C F26 121.8(8) . . ?
C03M C03C C030 123.7(9) . . ?
C02L C03D F40 114.9(9) . . ?
C04F C03D F40 121.1(8) . . ?
C04F C03D C02L 124.0(9) . . ?
C032 C03E F20 116.0(8) . . ?
C03L C03E F20 118.8(8) . . ?
C03L C03E C032 125.1(9) . . ?
C031 C03F F10 120.0(8) . . ?
C03K C03F F10 116.1(8) . . ?
C03K C03F C031 123.9(9) . . ?
C031 C03G F6 122.4(8) . . ?
C03Q C03G F6 113.9(8) . . ?
C03Q C03G C031 123.7(9) . . ?
C051 C03H C04K 118.4(8) . . ?
C03B C03I C9 123.6(8) . . ?
C03Y C03I C9 118.9(8) . . ?
C03Y C03I C03B 117.5(8) . . ?
Ni4 N7 Ni1 117.3(4) . . ?
C049 N7 Ni1 109.0(5) . . ?
C049 N7 Ni4 110.2(5) . . ?
C03F C03K F9 119.7(9) . . ?
C050 C03K F9 121.1(8) . . ?
C050 C03K C03F 119.0(8) . . ?
C04Q C03L C03E 112.6(8) . . ?
B2 C03L C03E 119.8(8) . . ?
B2 C03L C04Q 127.5(8) . . ?
C04N C03M C03C 113.5(8) . . ?
B1 C03M C03C 125.8(9) . . ?
B1 C03M C04N 120.2(8) . . ?
N4 C03N C02M 117.8(8) . . ?
C04I C03N C02M 119.3(8) . . ?
C04I C03N N4 122.9(8) . . ?
C2 C03O F14 118.9(9) . . ?
C02W C03O F14 119.9(9) . . ?
C02W C03O C2 121.2(9) . . ?
C04A C03P C041 121.1(8) . . ?
C03G C03Q F7 120.7(9) . . ?
C050 C03Q F7 120.9(8) . . ?
C050 C03Q C03G 118.4(9) . . ?
C04P C03R C16 118.8(9) . . ?
C04J C03S C02G 117.3(8) . . ?
C05H C03S C02G 120.3(8) . . ?
C05H C03S C04J 122.4(9) . . ?
C03X C03T N6 124.4(8) . . ?
C04M C03U C042 120.5(8) . . ?
C03Z C03V F37 120.5(9) . . ?
C045 C03V F37 120.4(9) . . ?
C045 C03V C03Z 119.2(9) . . ?
C02R C03W C1aa 122.6(8) . . ?
C04Y C03W C1aa 120.0(9) . . ?
C04Y C03W C02R 117.4(9) . . ?
C042 C03X C03T 121.9(8) . . ?
C04V C03X C03T 117.0(8) . . ?
C04V C03X C042 121.1(8) . . ?
C03I C03Y C02X 119.3(9) . . ?
C03V C03Z F36 116.0(8) . . ?
C04F C03Z F36 119.3(9) . . ?
C04F C03Z C03V 124.7(9) . . ?
C02V C040 F29 121.5(10) . . ?
C04O C040 F29 119.6(10) . . ?
C04O C040 C02V 118.9(9) . . ?
C053 C041 C03P 120.9(8) . . ?
C03U C042 O00W 117.7(8) . . ?
C03X C042 O00W 125.3(8) . . ?
C03X C042 C03U 117.0(8) . . ?
C02H C043 F2 119.4(8) . . ?
C046 C043 F2 120.5(8) . . ?
C046 C043 C02H 120.0(8) . . ?
C04K C044 C037 121.2(8) . . ?
C02L C045 F38 120.7(9) . . ?
C03V C045 F38 120.1(9) . . ?
C03V C045 C02L 119.1(9) . . ?
C4 C046 F1 122.0(8) . . ?
C043 C046 F1 113.3(7) . . ?
C043 C046 C4 124.6(8) . . ?
C02T C047 N5 124.9(8) . . ?
C049 C047 N5 114.5(8) . . ?
C049 C047 C02T 120.6(8) . . ?
C02T C048 C02S 120.8(9) . . ?
N7 C049 C19 122.4(8) . . ?
C047 C049 C19 120.6(8) . . ?
C047 C049 N7 116.7(7) . . ?
C038 C04A C02Y 123.2(9) . . ?
C03P C04A C02Y 118.1(8) . . ?
C03P C04A C038 118.7(8) . . ?
B1 C04B C04S 128.0(9) . . ?
C05C C04B C04S 112.2(9) . . ?
C05C C04B B1 119.3(9) . . ?
C035 C04C C02Q 120.1(8) . . ?
C04R C04D C03B 122.8(9) . . ?
C05I C04D C03B 117.6(9) . . ?
C05I C04D C04R 119.6(8) . . ?
N022 C04E C10 125.9(8) . . ?
C03Z C04F C03D 112.8(8) . . ?
B1 C04F C03D 127.9(8) . . ?
B1 C04F C03Z 118.9(8) . . ?
C03A C04G C02R 116.1(9) . . ?
C04R C04G C02R 122.4(8) . . ?
C04R C04G C03A 121.5(9) . . ?
C04Y C04H C03A 120.6(10) . . ?
C03N C04I C02P 118.5(9) . . ?
C03S C04J C02Z 120.9(9) . . ?
C044 C04K C03H 120.0(8) . . ?
C05F C04L C05A 122.9(10) . . ?
C05H C04M C03U 121.3(8) . . ?
C02D C04N F21 114.6(9) . . ?
C03M C04N F21 120.0(8) . . ?
C03M C04N C02D 125.4(9) . . ?
C040 C04O F28 119.3(10) . . ?
C05E C04O F28 122.7(10) . . ?
C05E C04O C040 118.0(10) . . ?
C03R C04P C17 122.5(9) . . ?
C03L C04Q F16 119.8(8) . . ?
C04U C04Q F16 114.9(8) . . ?
C04U C04Q C03L 125.3(9) . . ?
C04D C04R C0aa 109.9(9) . . ?
C04G C04R C0aa 107.0(9) . . ?
C04G C04R C04D 109.8(8) . . ?
C04W C04R C0aa 110.9(9) . . ?
C04W C04R C04D 107.7(9) . . ?
C04W C04R C04G 111.5(9) . . ?
C04B C04S F35 120.3(9) . . ?
C04Z C04S F35 115.7(9) . . ?
C04Z C04S C04B 124.0(10) . . ?
C02W C04T C3 112.1(8) . . ?
B2 C04T C3 128.4(8) . . ?
B2 C04T C02W 118.9(7) . . ?
C04Q C04U F17 121.1(9) . . ?
C055 C04U F17 119.6(8) . . ?
C055 C04U C04Q 119.3(9) . . ?
C05H C04V C03X 121.2(8) . . ?
C037 C04X N022 126.9(8) . . ?
C051 C04X N022 113.2(7) . . ?
C051 C04X C037 119.9(8) . . ?
C04H C04Y C03W 119.6(9) . . ?
C04S C04Z F34 118.5(9) . . ?
C05D C04Z F34 121.5(10) . . ?
C05D C04Z C04S 120.0(10) . . ?
C03K C050 F8 120.0(8) . . ?
C03Q C050 F8 119.9(9) . . ?
C03Q C050 C03K 120.1(8) . . ?
C03H C051 N3 122.0(8) . . ?
C04X C051 N3 116.7(7) . . ?
C04X C051 C03H 121.3(8) . . ?
C05A C052 C3aa 109.4(8) . . ?
C05K C052 C3aa 111.1(11) . . ?
C05K C052 C05A 109.3(10) . . ?
C20 C052 C3aa 107.8(10) . . ?
C20 C052 C05A 110.1(11) . . ?
C20 C052 C05K 109.1(11) . . ?
C02E C053 O01J 124.4(8) . . ?
C041 C053 O01J 118.0(8) . . ?
C041 C053 C02E 117.7(8) . . ?
Cl06 C054 Cl05 112.3(6) . . ?
C032 C055 F18 120.3(9) . . ?
C04U C055 F18 120.9(9) . . ?
C04U C055 C032 118.7(9) . . ?
C031 B2 C4 112.9(7) . . ?
C03L B2 C4 112.6(7) . . ?
C03L B2 C031 104.1(7) . . ?
C04T B2 C4 99.5(7) . . ?
C04T B2 C031 113.4(7) . . ?
C04T B2 C03L 114.6(7) . . ?
C05F C058 C02Y 121.4(10) . . ?
N2 C059 C02E 125.4(8) . . ?
C04L C05A C026 116.5(10) . . ?
C052 C05A C026 122.1(9) . . ?
C052 C05A C04L 121.3(9) . . ?
C03M B1 C039 112.3(8) . . ?
C04B B1 C039 115.9(8) . . ?
C04B B1 C03M 100.7(7) . . ?
C04F B1 C039 101.4(7) . . ?
C04F B1 C03M 113.5(8) . . ?
C04F B1 C04B 113.6(8) . . ?
C04B C05C F32 119.3(8) . . ?
C05J C05C F32 115.9(9) . . ?
C05J C05C C04B 124.8(10) . . ?
C04Z C05D F33 120.0(11) . . ?
C05J C05D F33 121.3(10) . . ?
C05J C05D C04Z 118.6(9) . . ?
C039 C05E F27 119.0(9) . . ?
C04O C05E F27 114.8(9) . . ?
C04O C05E C039 126.1(10) . . ?
C058 C05F C04L 119.3(10) . . ?
C04M C05H C03S 121.8(8) . . ?
C04V C05H C03S 119.3(8) . . ?
C04V C05H C04M 118.8(8) . . ?
C04D C05I C02X 120.8(9) . . ?
C05C C05J F25 121.0(10) . . ?
C05D C05J F25 118.7(9) . . ?
C05D C05J C05C 120.3(10) . . ?
Cl08 C05L Cl07 113.3(9) . . ?
C14 C145 C13 23(4) . . ?
C12 C143 C11 125(5) . . ?
Cl3 C21 Cl2 110.8(14) . . ?
C13 C12 C143 111(2) . . ?
C14 C12 C143 102(3) . . ?
C14 C12 C13 9.2(17) . . ?
C12 C13 C145 131(4) . . ?
C14 C13 C145 132(6) . . ?
C14 C13 C12 20(4) . . ?
C12 C14 C145 145(4) . . ?
C13 C14 C145 24(3) . . ?
C13 C14 C12 150(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.139 0.345 0.336 21.2 0.0 ?
2 0.861 0.655 0.664 21.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_335_Try6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1978087'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H60 N8 Ni4 O6, 6(C H2 Cl2), 4(B C24 F20)'
_chemical_formula_sum            'C184 H72 B4 Cl12 F80 N8 Ni4 O6'
_chemical_formula_weight         4714.04
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'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   17.9020(12)
_cell_length_b                   28.1020(16)
_cell_length_c                   19.0679(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.382(4)
_cell_angle_gamma                90
_cell_volume                     9592.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    99.96
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.6319
_exptl_crystal_description       plate
_exptl_crystal_F_000             4682.2420
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54230
_diffrn_reflns_theta_full        24.7813
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         0.72
_diffrn_ambient_temperature      99.96
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_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_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -21
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -14
_reflns_number_gt                8030
_reflns_number_total             16400
_reflns_threshold_expression     I>=2u(I)
_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)'
_refine_diff_density_max         2.7736
_refine_diff_density_min         -2.2013
_refine_diff_density_rms         0.2902
_refine_ls_d_res_high            0.8478
_refine_ls_d_res_low             28.1020
_refine_ls_goodness_of_fit_ref   1.2705
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         16400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1122
_refine_ls_restrained_S_all      1.2705
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3049
_refine_ls_wR_factor_ref         0.4050
_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(C028) = Uanis(C022)
3.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C04B(H04d,H04e), C101(H10a,H10b), C100(H10c,H10d)
3.c Aromatic/amide H refined with riding coordinates:
 C01Q(H01Q), C01T(H01T), C01Y(H01Y), C020(H020), C022(H022), C024(H024),
 C025(H025), C028(H028), C029(H029), C02H(H02H), C02R(H02R), C02S(H02S),
 C02Y(H02Y), C031(H031), C032(H032), C034(H034), C035(H035), C037(H037),
 C038(H038), C03G(H03G), C03J(H03J), C041(H041)
3.d Idealised Me refined as rotating group:
 C03X(H03a,H03b,H03c), C042(H04a,H04b,H04c)
;
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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.27272(8) 0.20441(5) 0.31727(7) 0.0197(4) Uani 1.000000 1 . . .
Ni2 Ni 0.32123(8) 0.29842(5) 0.22987(7) 0.0192(4) Uani 1.000000 1 . . .
Cl2 Cl 0.4063(3) 0.25988(19) 0.8963(3) 0.0821(15) Uiso 1.000000 1 . . .
Cl3 Cl 0.9044(3) 0.2374(2) 0.0857(3) 0.0979(18) Uiso 1.000000 1 . . .
Cl7 Cl 0.5201(3) 0.1928(2) 0.8574(3) 0.0994(18) Uiso 1.000000 1 . . .
Cl5 Cl 0.9457(3) 0.5592(2) 0.0285(3) 0.0979(18) Uiso 1.000000 1 . . .
Cl6 Cl 0.8632(4) 0.5832(2) 0.1541(3) 0.1017(19) Uiso 1.000000 1 . . .
Cl4 Cl 0.8606(4) 0.2948(2) -0.0365(4) 0.1039(19) Uiso 1.000000 1 . . .
F26 F 0.5755(4) 0.3264(2) 0.1819(4) 0.0376(19) Uani 1.000000 1 . . .
F20 F 0.4011(4) 0.1774(2) 0.4510(4) 0.0379(18) Uani 1.000000 1 . . .
F6 F 0.2938(5) 0.1726(2) 0.5638(4) 0.042(2) Uani 1.000000 1 . . .
F22 F 0.4366(4) 0.2244(2) 0.0920(4) 0.041(2) Uani 1.000000 1 . . .
F21 F 0.4489(4) 0.3191(2) 0.0935(4) 0.0391(19) Uani 1.000000 1 . . .
F16 F 0.4999(4) 0.1906(2) 0.6827(4) 0.0384(19) Uani 1.000000 1 . . .
F19 F 0.4116(4) 0.2717(2) 0.4368(4) 0.0412(19) Uani 1.000000 1 . . .
F34 F 0.7399(4) 0.4911(2) -0.0912(4) 0.0370(18) Uani 1.000000 1 . . .
F1 F 0.5604(4) 0.0431(3) 0.6143(4) 0.043(2) Uani 1.000000 1 . . .
F30 F 0.5459(4) 0.4769(2) 0.0718(4) 0.045(2) Uani 1.000000 1 . . .
F17 F 0.5016(5) 0.2835(2) 0.6695(4) 0.045(2) Uani 1.000000 1 . . .
O10 O 0.3599(4) 0.3401(2) 0.2950(4) 0.0206(18) Uani 1.000000 1 . . .
F27 F 0.5669(4) 0.3675(3) 0.3043(4) 0.0416(19) Uani 1.000000 1 . . .
F31 F 0.7090(4) 0.3517(3) 0.1009(4) 0.043(2) Uani 1.000000 1 . . .
O9 O 0.25 -0.0415(4) 0.25 0.027(3) Uani 1.000000 2 S T P
O8 O 0.25 0.5440(4) 0.25 0.026(3) Uani 1.000000 2 S T P
F25 F 0.6811(4) 0.3054(2) -0.0219(4) 0.0378(19) Uani 1.000000 1 . . .
F36 F 0.5688(4) 0.3563(3) -0.1072(4) 0.043(2) Uani 1.000000 1 . . .
F33 F 0.8614(4) 0.4586(3) -0.0194(4) 0.046(2) Uani 1.000000 1 . . .
F2 F 0.5775(4) 0.0076(3) 0.7404(4) 0.043(2) Uani 1.000000 1 . . .
F11 F 0.4229(5) 0.0703(2) 0.4254(4) 0.045(2) Uani 1.000000 1 . . .
F35 F 0.6061(4) 0.4545(3) -0.0707(4) 0.043(2) Uani 1.000000 1 . . .
F24 F 0.6708(4) 0.2126(3) -0.0183(4) 0.046(2) Uani 1.000000 1 . . .
F15 F 0.5993(4) 0.1393(3) 0.5803(4) 0.046(2) Uani 1.000000 1 . . .
F40 F 0.4165(4) 0.4275(2) 0.0658(4) 0.045(2) Uani 1.000000 1 . . .
F10 F 0.4061(5) 0.0203(2) 0.5490(4) 0.048(2) Uani 1.000000 1 . . .
F23 F 0.5477(4) 0.1696(2) 0.0393(4) 0.046(2) Uani 1.000000 1 . . .
F12 F 0.5290(5) 0.0559(3) 0.3328(4) 0.054(2) Uani 1.000000 1 . . .
F39 F 0.3138(5) 0.4435(3) -0.0320(5) 0.054(2) Uani 1.000000 1 . . .
O1 O 0.2026(4) 0.1629(2) 0.3510(4) 0.0225(18) Uani 1.000000 1 . . .
F5 F 0.3675(5) 0.1423(3) 0.6970(4) 0.048(2) Uani 1.000000 1 . . .
F7 F 0.1619(5) 0.1337(3) 0.5443(4) 0.046(2) Uani 1.000000 1 . . .
F28 F 0.5536(5) 0.4638(3) 0.3156(4) 0.045(2) Uani 1.000000 1 . . .
F18 F 0.4580(5) 0.3265(2) 0.5468(4) 0.050(2) Uani 1.000000 1 . . .
F32 F 0.8443(5) 0.3885(3) 0.0768(4) 0.050(2) Uani 1.000000 1 . . .
F29 F 0.5388(5) 0.5174(2) 0.1975(5) 0.054(2) Uani 1.000000 1 . . .
F8 F 0.1475(5) 0.0369(3) 0.5326(4) 0.045(2) Uani 1.000000 1 . . .
F3 F 0.4935(5) 0.0387(3) 0.8480(4) 0.056(2) Uani 1.000000 1 . . .
F37 F 0.4600(5) 0.3676(3) -0.2016(5) 0.056(2) Uani 1.000000 1 . . .
F14 F 0.7038(5) 0.1280(3) 0.4827(5) 0.060(2) Uani 1.000000 1 . . .
F13 F 0.6687(5) 0.0855(3) 0.3580(4) 0.060(2) Uani 1.000000 1 . . .
F9 F 0.2730(5) -0.0186(2) 0.5328(5) 0.060(3) Uani 1.000000 1 . . .
F38 F 0.3304(5) 0.4128(3) -0.1655(5) 0.061(3) Uani 1.000000 1 . . .
F4 F 0.3863(6) 0.1068(3) 0.8247(5) 0.062(3) Uani 1.000000 1 . . .
N3 N 0.3464(5) 0.2498(3) 0.2960(4) 0.016(2) Uani 1.000000 1 . . .
H3 H 0.3565(5) 0.2656(3) 0.3379(4) 0.019(2) Uiso 1.000000 1 R . .
N1 N 0.3441(5) 0.1574(3) 0.3002(5) 0.023(2) Uani 1.000000 1 . . .
N2 N 0.3005(5) 0.3452(3) 0.1630(5) 0.020(2) Uani 1.000000 1 . . .
N4 N 0.2976(5) 0.2540(3) 0.1599(4) 0.019(2) Uani 1.000000 1 . . .
H4 H 0.3422(5) 0.2381(3) 0.1516(4) 0.023(3) Uiso 1.000000 1 R . .
C102 C 0.3105(6) 0.5679(4) 0.2755(6) 0.023(3) Uani 1.000000 1 . . .
C01P C 0.2685(6) 0.0901(4) 0.3334(5) 0.019(2) Uani 1.000000 1 . . .
C01Q C 0.3105(6) 0.3910(4) 0.1705(6) 0.020(3) Uani 1.000000 1 . . .
H01Q H 0.2991(6) 0.4109(4) 0.1316(6) 0.024(3) Uiso 1.000000 1 R . .
C01R C 0.6639(6) 0.4358(4) -0.0316(6) 0.024(3) Uani 1.000000 1 . . .
C01S C 0.3631(6) 0.3864(4) 0.2941(6) 0.024(3) Uani 1.000000 1 . . .
C01T C 0.2638(7) 0.0398(4) 0.3351(6) 0.022(3) Uani 1.000000 1 . . .
H01T H 0.3058(7) 0.0217(4) 0.3208(6) 0.026(3) Uiso 1.000000 1 R . .
C01U C 0.2803(7) 0.2769(4) 0.0955(6) 0.023(3) Uani 1.000000 1 . . .
C01V C 0.3689(6) 0.5386(4) 0.2999(6) 0.021(3) Uani 1.000000 1 . . .
C01W C 0.2041(7) 0.1163(4) 0.3523(6) 0.023(3) Uani 1.000000 1 . . .
C01X C 0.25 0.6480(6) 0.25 0.029(4) Uani 1.000000 2 S T P
C01Y C 0.3898(6) 0.4103(4) 0.3527(7) 0.023(3) Uani 1.000000 1 . . .
H01Y H 0.4063(6) 0.3929(4) 0.3926(7) 0.028(3) Uiso 1.000000 1 R . .
C01Z C 0.3125(7) 0.6175(4) 0.2783(7) 0.029(3) Uani 1.000000 1 . . .
C020 C 0.3408(6) 0.4621(4) 0.2350(6) 0.023(3) Uani 1.000000 1 . . .
H020 H 0.3254(6) 0.4799(4) 0.1951(6) 0.028(3) Uiso 1.000000 1 R . .
C021 C 0.2739(7) 0.3259(4) 0.0990(6) 0.024(3) Uani 1.000000 1 . . .
C022 C 0.3925(7) 0.4587(4) 0.3528(6) 0.025(2) Uani 1.000000 1 . . .
H022 H 0.4125(7) 0.4743(4) 0.3930(6) 0.030(2) Uiso 1.000000 1 R . .
C023 C 0.2222(7) -0.0656(4) 0.3062(6) 0.027(3) Uani 1.000000 1 . . .
C024 C 0.3356(6) 0.1118(4) 0.3091(6) 0.022(3) Uani 1.000000 1 . . .
H024 H 0.3768(6) 0.0917(4) 0.2988(6) 0.026(3) Uiso 1.000000 1 R . .
C025 C 0.1386(7) 0.0928(4) 0.3766(6) 0.022(3) Uani 1.000000 1 . . .
H025 H 0.0969(7) 0.1111(4) 0.3913(6) 0.027(3) Uiso 1.000000 1 R . .
C026 C 0.1993(7) 0.0158(4) 0.3572(6) 0.024(3) Uani 1.000000 1 . . .
C027 C 0.4155(6) 0.2245(4) 0.2782(6) 0.019(3) Uani 1.000000 1 . . .
C028 C 0.1353(7) 0.0446(4) 0.3787(6) 0.025(2) Uani 1.000000 1 . . .
H028 H 0.0910(7) 0.0294(4) 0.3942(6) 0.030(2) Uiso 1.000000 1 R . .
C029 C 0.2510(6) 0.3514(4) 0.0405(6) 0.025(3) Uani 1.000000 1 . . .
H029 H 0.2468(6) 0.3850(4) 0.0432(6) 0.030(3) Uiso 1.000000 1 R . .
C02A C 0.6493(7) 0.3994(4) 0.0156(6) 0.029(3) Uani 1.000000 1 . . .
C02B C 0.3373(7) 0.4133(4) 0.2329(6) 0.024(3) Uani 1.000000 1 . . .
C02C C 0.3672(6) 0.4869(4) 0.2964(6) 0.024(3) Uani 1.000000 1 . . .
C02D C 0.2201(7) -0.1139(4) 0.3079(7) 0.032(3) Uani 1.000000 1 . . .
C02E C 0.4132(7) 0.1757(4) 0.2770(6) 0.024(3) Uani 1.000000 1 . . .
C02F C 0.6159(7) 0.2399(4) 0.0101(7) 0.033(3) Uani 1.000000 1 . . .
C02G C 0.5673(8) 0.3169(5) 0.0377(7) 0.037(3) Uani 1.000000 1 . . .
C02H C 0.4819(7) 0.2496(4) 0.2608(7) 0.031(3) Uani 1.000000 1 . . .
H02H H 0.4840(7) 0.2833(4) 0.2630(7) 0.038(4) Uiso 1.000000 1 R . .
C02I C 0.4263(8) 0.2020(4) 0.5065(6) 0.033(3) Uani 1.000000 1 . . .
C02J C 0.7148(8) 0.3863(4) 0.0507(7) 0.035(3) Uani 1.000000 1 . . .
C02K C 0.4520(8) 0.3831(5) -0.1356(9) 0.043(4) Uani 1.000000 1 . . .
C02L C 0.4985(7) 0.2446(5) 0.0645(7) 0.035(3) Uani 1.000000 1 . . .
C02M C 0.5058(8) 0.3768(5) -0.0868(8) 0.038(3) Uani 1.000000 1 . . .
C02N C 0.4990(7) 0.3911(4) -0.0163(7) 0.033(3) Uani 1.000000 1 . . .
C02O C 0.4479(7) 0.1780(4) 0.5681(7) 0.028(3) Uani 1.000000 1 . . .
C02P C 0.4310(8) 0.2515(4) 0.4996(7) 0.031(3) Uani 1.000000 1 . . .
C02Q C 0.6187(7) 0.2889(4) 0.0102(7) 0.032(3) Uani 1.000000 1 . . .
C02R C 0.2630(7) 0.2534(4) 0.0335(6) 0.029(3) Uani 1.000000 1 . . .
H02R H 0.2664(7) 0.2196(4) 0.0312(6) 0.035(4) Uiso 1.000000 1 R . .
C02S C 0.4760(7) 0.1508(4) 0.2557(7) 0.031(3) Uani 1.000000 1 . . .
H02S H 0.4746(7) 0.1171(4) 0.2541(7) 0.038(4) Uiso 1.000000 1 R . .
C02T C 0.4729(7) 0.2074(4) 0.6203(7) 0.032(3) Uani 1.000000 1 . . .
C02U C 0.1933(7) -0.0358(4) 0.3598(6) 0.027(3) Uani 1.000000 1 . . .
C02V C 0.7328(7) 0.4556(4) -0.0448(7) 0.029(3) Uani 1.000000 1 . . .
C02W C 0.5562(7) 0.3986(4) 0.1190(7) 0.032(3) Uani 1.000000 1 . . .
C02X C 0.5037(8) 0.1045(4) 0.5102(7) 0.036(3) Uani 1.000000 1 . . .
C02Y C 0.2412(7) 0.2787(4) -0.0246(6) 0.028(3) Uani 1.000000 1 . . .
H02Y H 0.2306(7) 0.2625(4) -0.0673(6) 0.033(3) Uiso 1.000000 1 R . .
C02Z C 0.5056(7) 0.2943(4) 0.0636(7) 0.034(3) Uani 1.000000 1 . . .
C030 C 0.5552(8) 0.2175(4) 0.0392(7) 0.036(3) Uani 1.000000 1 . . .
C031 C 0.4316(7) 0.5614(4) 0.3315(7) 0.030(3) Uani 1.000000 1 . . .
H031 H 0.4707(7) 0.5428(4) 0.3514(7) 0.036(4) Uiso 1.000000 1 R . .
C032 C 0.3767(7) 0.6375(4) 0.3072(7) 0.029(3) Uani 1.000000 1 . . .
H032 H 0.3806(7) 0.6712(4) 0.3094(7) 0.035(4) Uiso 1.000000 1 R . .
C033 C 0.5155(8) 0.0602(5) 0.6642(8) 0.037(3) Uani 1.000000 1 . . .
C034 C 0.5433(7) 0.2231(4) 0.2406(7) 0.030(3) Uani 1.000000 1 . . .
H034 H 0.5885(7) 0.2387(4) 0.2288(7) 0.036(4) Uiso 1.000000 1 R . .
C035 C 0.4358(7) 0.6100(4) 0.3332(8) 0.037(3) Uani 1.000000 1 . . .
H035 H 0.4789(7) 0.6252(4) 0.3522(8) 0.045(4) Uiso 1.000000 1 R . .
C036 C 0.3601(8) 0.0985(4) 0.5555(7) 0.038(3) Uani 1.000000 1 . . .
C037 C 0.2343(7) 0.3284(4) -0.0215(6) 0.030(3) Uani 1.000000 1 . . .
H037 H 0.2184(7) 0.3460(4) -0.0615(6) 0.036(4) Uiso 1.000000 1 R . .
C038 C 0.1862(7) -0.1343(4) 0.3659(7) 0.036(3) Uani 1.000000 1 . . .
H038 H 0.1851(7) -0.1679(4) 0.3702(7) 0.043(4) Uiso 1.000000 1 R . .
C039 C 0.5430(10) 0.0770(4) 0.3942(7) 0.040(4) Uani 1.000000 1 . . .
C03A C 0.5515(7) 0.4481(5) 0.1302(7) 0.037(3) Uani 1.000000 1 . . .
C03B C 0.4556(8) 0.2777(4) 0.5516(7) 0.038(3) Uani 1.000000 1 . . .
C03C C 0.7931(9) 0.4395(5) -0.0071(7) 0.040(4) Uani 1.000000 1 . . .
C03D C 0.4326(9) 0.4131(4) -0.0017(8) 0.041(4) Uani 1.000000 1 . . .
C03E C 0.5770(9) 0.1174(5) 0.5201(7) 0.040(4) Uani 1.000000 1 . . .
C03F C 0.4214(7) 0.1093(4) 0.7042(7) 0.035(3) Uani 1.000000 1 . . .
C03G C 0.1563(7) -0.0576(4) 0.4150(8) 0.036(3) Uani 1.000000 1 . . .
H03G H 0.1331(7) -0.0390(4) 0.4503(8) 0.043(4) Uiso 1.000000 1 R . .
C03H C 0.25 -0.1458(6) 0.25 0.041(5) Uani 1.000000 2 S T P
C03I C 0.3758(7) 0.4205(5) -0.0501(10) 0.047(4) Uani 1.000000 1 . . .
C03J C 0.5394(7) 0.1738(4) 0.2373(7) 0.031(3) Uani 1.000000 1 . . .
H03J H 0.5814(7) 0.1561(4) 0.2220(7) 0.038(4) Uiso 1.000000 1 R . .
C03K C 0.2924(9) 0.1242(5) 0.5542(8) 0.042(4) Uani 1.000000 1 . . .
C03L C 0.5259(7) 0.0414(4) 0.7293(7) 0.035(3) Uani 1.000000 1 . . .
C03M C 0.4637(8) 0.0965(4) 0.6471(7) 0.038(3) Uani 1.000000 1 . . .
C03N C 0.5637(7) 0.3746(4) 0.1820(7) 0.035(3) Uani 1.000000 1 . . .
C03P C 0.6336(8) 0.1138(5) 0.4707(9) 0.045(4) Uani 1.000000 1 . . .
C03Q C 0.7829(8) 0.4038(5) 0.0407(7) 0.039(3) Uani 1.000000 1 . . .
C03R C 0.5618(8) 0.3943(5) 0.2481(7) 0.038(3) Uani 1.000000 1 . . .
C03S C 0.4852(8) 0.0566(4) 0.7830(7) 0.035(3) Uani 1.000000 1 . . .
C03T C 0.2228(8) 0.1067(4) 0.5455(7) 0.038(3) Uani 1.000000 1 . . .
C03U C 0.6147(10) 0.0922(5) 0.4075(7) 0.044(4) Uani 1.000000 1 . . .
C03V C 0.5537(8) 0.4428(4) 0.2533(7) 0.036(3) Uani 1.000000 1 . . .
C03W C 0.4911(9) 0.0839(4) 0.4451(7) 0.041(4) Uani 1.000000 1 . . .
C03X C 0.1853(8) -0.1763(5) 0.2203(8) 0.045(4) Uani 1.000000 1 . . .
H03a H 0.147(3) -0.1554(5) 0.200(4) 0.067(6) Uiso 1.000000 1 GR . .
H03b H 0.2044(13) -0.198(2) 0.184(3) 0.067(6) Uiso 1.000000 1 GR . .
H03c H 0.164(3) -0.195(3) 0.2580(12) 0.067(6) Uiso 1.000000 1 GR . .
C03Y C 0.3852(9) 0.4065(5) -0.1169(9) 0.050(4) Uani 1.000000 1 . . .
C03Z C 0.5462(8) 0.4702(4) 0.1914(8) 0.042(4) Uani 1.000000 1 . . .
C040 C 0.4754(8) 0.2589(4) 0.6149(7) 0.035(3) Uani 1.000000 1 . . .
C041 C 0.1537(8) -0.1067(4) 0.4177(8) 0.039(3) Uani 1.000000 1 . . .
H041 H 0.1293(8) -0.1218(4) 0.4558(8) 0.047(4) Uiso 1.000000 1 R . .
C042 C 0.2223(8) 0.6797(4) 0.3131(8) 0.042(4) Uani 1.000000 1 . . .
H04a H 0.182(3) 0.701(2) 0.2970(13) 0.063(6) Uiso 1.000000 1 GR . .
H04b H 0.204(5) 0.6591(5) 0.351(2) 0.063(6) Uiso 1.000000 1 GR . .
H04c H 0.2640(15) 0.699(2) 0.331(3) 0.063(6) Uiso 1.000000 1 GR . .
C044 C 0.3490(10) 0.0496(5) 0.5464(8) 0.049(4) Uani 1.000000 1 . . .
C045 C 0.4316(8) 0.0917(5) 0.7715(8) 0.045(4) Uani 1.000000 1 . . .
C046 C 0.2134(9) 0.0558(5) 0.5379(7) 0.042(4) Uani 1.000000 1 . . .
C047 C 0.2788(11) 0.0294(5) 0.5392(9) 0.057(5) Uani 1.000000 1 . . .
B1 B 0.4436(9) 0.1177(5) 0.5700(8) 0.032(4) Uani 1.000000 1 . . .
B2 B 0.5681(9) 0.3769(5) 0.0384(8) 0.032(4) Uani 1.000000 1 . . .
C04B C 0.8678(12) 0.5514(8) 0.0788(11) 0.086(6) Uiso 1.000000 1 . . .
H04d H 0.8235(12) 0.5593(8) 0.0498(11) 0.103(7) Uiso 1.000000 1 R . .
H04e H 0.8643(12) 0.5172(8) 0.0910(11) 0.103(7) Uiso 1.000000 1 R . .
C101 C 0.4504(16) 0.2354(10) 0.8294(15) 0.134(10) Uiso 1.000000 1 . . .
H10a H 0.4135(16) 0.2193(10) 0.7986(15) 0.160(12) Uiso 1.000000 1 R . .
H10b H 0.4747(16) 0.2608(10) 0.8016(15) 0.160(12) Uiso 1.000000 1 R . .
C100 C 0.8395(19) 0.2506(12) 0.0249(18) 0.164(13) Uiso 1.000000 1 . . .
H10c H 0.8276(19) 0.2210(12) -0.0012(18) 0.197(15) Uiso 1.000000 1 R . .
H10d H 0.7935(19) 0.2603(12) 0.0496(18) 0.197(15) Uiso 1.000000 1 R . .


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
Ni1 Ni1 2.686(3) 2 ?
Ni1 O1 1.833(8) . ?
Ni1 N3 1.882(8) . ?
Ni1 N1 1.867(9) . ?
Ni1 N4 1.930(9) 2 ?
Ni2 Ni2 2.668(3) 2 ?
Ni2 O10 1.838(7) . ?
Ni2 N3 1.911(8) . ?
Ni2 N2 1.866(9) . ?
Ni2 N4 1.873(9) . ?
Cl2 C101 1.65(3) . ?
Cl3 C100 1.68(3) . ?
Cl7 C101 1.81(3) . ?
Cl5 C04B 1.71(2) . ?
Cl6 C04B 1.69(2) . ?
Cl4 C100 1.75(3) . ?
F26 C03N 1.371(14) . ?
F20 C02I 1.340(13) . ?
F6 C03K 1.373(15) . ?
F22 C02L 1.354(14) . ?
F21 C02Z 1.359(13) . ?
F16 C02T 1.366(14) . ?
F19 C02P 1.368(14) . ?
F34 C02V 1.341(13) . ?
F1 C033 1.340(15) . ?
F30 C03A 1.380(14) . ?
F17 C040 1.332(14) . ?
O10 C01S 1.301(13) . ?
F27 C03R 1.313(15) . ?
F31 C02J 1.370(14) . ?
O9 C023 1.365(12) 2 ?
O9 C023 1.365(12) . ?
O8 C102 1.362(12) 2 ?
O8 C102 1.362(12) . ?
F25 C02Q 1.359(14) . ?
F36 C02M 1.327(15) . ?
F33 C03C 1.356(15) . ?
F2 C03L 1.342(14) . ?
F11 C03W 1.330(17) . ?
F35 C01R 1.374(14) . ?
F24 C02F 1.361(13) . ?
F15 C03E 1.361(15) . ?
F40 C03D 1.383(16) . ?
F10 C044 1.312(16) . ?
F23 C030 1.352(14) . ?
F12 C039 1.335(14) . ?
F39 C03I 1.333(15) . ?
O1 C01W 1.312(13) . ?
F5 C03F 1.345(14) . ?
F7 C03T 1.329(15) . ?
F28 C03V 1.326(14) . ?
F18 C03B 1.376(14) . ?
F32 C03Q 1.364(16) . ?
F29 C03Z 1.340(14) . ?
F8 C046 1.297(17) . ?
F3 C03S 1.344(15) . ?
F37 C02K 1.341(17) . ?
F14 C03P 1.337(16) . ?
F13 C03U 1.367(16) . ?
F9 C047 1.359(15) . ?
F38 C03Y 1.356(18) . ?
F4 C045 1.368(16) . ?
N3 H3 0.9300 . ?
N3 C027 1.468(13) . ?
N1 C024 1.302(14) . ?
N1 C02E 1.413(15) . ?
N2 C01Q 1.308(14) . ?
N2 C021 1.416(15) . ?
N4 H4 0.9300 . ?
N4 C01U 1.419(14) . ?
C102 C01V 1.407(16) . ?
C102 C01Z 1.397(16) . ?
C01P C01T 1.416(15) . ?
C01P C01W 1.416(16) . ?
C01P C024 1.427(16) . ?
C01Q H01Q 0.9500 . ?
C01Q C02B 1.424(16) . ?
C01R C02A 1.389(16) . ?
C01R C02V 1.377(17) . ?
C01S C01Y 1.387(16) . ?
C01S C02B 1.462(17) . ?
C01T H01T 0.9500 . ?
C01T C026 1.404(16) . ?
C01U C021 1.384(16) . ?
C01U C02R 1.388(16) . ?
C01V C02C 1.454(15) . ?
C01V C031 1.425(17) . ?
C01W C025 1.426(16) . ?
C01X C01Z 1.506(16) 2 ?
C01X C01Z 1.506(16) . ?
C01X C042 1.580(16) . ?
C01X C042 1.580(16) 2 ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.363(15) . ?
C01Z C032 1.389(18) . ?
C020 H020 0.9500 . ?
C020 C02B 1.374(15) . ?
C020 C02C 1.439(17) . ?
C021 C029 1.384(16) . ?
C022 H022 0.9500 . ?
C022 C02C 1.407(17) . ?
C023 C02D 1.358(16) . ?
C023 C02U 1.420(17) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C028 1.357(15) . ?
C026 C028 1.463(16) . ?
C026 C02U 1.457(16) . ?
C027 C02E 1.371(16) . ?
C027 C02H 1.423(15) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C037 1.378(17) . ?
C02A C02J 1.396(19) . ?
C02A B2 1.65(2) . ?
C02D C038 1.388(18) . ?
C02D C03H 1.523(16) 2 ?
C02E C02S 1.388(17) . ?
C02F C02Q 1.378(18) . ?
C02F C030 1.375(18) . ?
C02G C02Q 1.323(17) . ?
C02G C02Z 1.367(18) . ?
C02G B2 1.687(19) . ?
C02H H02H 0.9500 . ?
C02H C034 1.386(17) . ?
C02I C02O 1.407(17) . ?
C02I C02P 1.401(17) . ?
C02J C03Q 1.329(19) . ?
C02K C02M 1.35(2) . ?
C02K C03Y 1.41(2) . ?
C02L C02Z 1.403(18) . ?
C02L C030 1.360(18) . ?
C02M C02N 1.41(2) . ?
C02N C03D 1.369(18) . ?
C02N B2 1.66(2) . ?
C02O C02T 1.367(17) . ?
C02O B1 1.699(17) . ?
C02P C03B 1.309(18) . ?
C02R H02R 0.9500 . ?
C02R C02Y 1.372(17) . ?
C02S H02S 0.9500 . ?
C02S C03J 1.353(17) . ?
C02T C040 1.450(17) . ?
C02U C03G 1.390(18) . ?
C02V C03C 1.37(2) . ?
C02W C03A 1.409(17) . ?
C02W C03N 1.383(18) . ?
C02W B2 1.67(2) . ?
C02X C03E 1.37(2) . ?
C02X C03W 1.388(18) . ?
C02X B1 1.62(2) . ?
C02Y H02Y 0.9500 . ?
C02Y C037 1.403(17) . ?
C031 H031 0.9500 . ?
C031 C035 1.370(17) . ?
C032 H032 0.9500 . ?
C032 C035 1.397(18) . ?
C033 C03L 1.361(19) . ?
C033 C03M 1.415(18) . ?
C034 H034 0.9500 . ?
C034 C03J 1.387(17) . ?
C035 H035 0.9500 . ?
C036 C03K 1.41(2) . ?
C036 C044 1.399(19) . ?
C036 B1 1.61(2) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C041 1.387(19) . ?
C039 C03U 1.38(2) . ?
C039 C03W 1.36(2) . ?
C03A C03Z 1.325(19) . ?
C03B C040 1.361(18) . ?
C03C C03Q 1.369(19) . ?
C03D C03I 1.38(2) . ?
C03E C03P 1.39(2) . ?
C03F C03M 1.378(19) . ?
C03F C045 1.387(19) . ?
C03G H03G 0.9500 . ?
C03G C041 1.381(17) . ?
C03H C03X 1.546(17) . ?
C03H C03X 1.546(17) 2 ?
C03I C03Y 1.34(2) . ?
C03J H03J 0.9500 . ?
C03K C03T 1.35(2) . ?
C03L C03S 1.330(18) . ?
C03M B1 1.62(2) . ?
C03N C03R 1.378(19) . ?
C03P C03U 1.39(2) . ?
C03R C03V 1.374(18) . ?
C03S C045 1.393(19) . ?
C03T C046 1.446(18) . ?
C03V C03Z 1.415(19) . ?
C03X H03a 0.9800 . ?
C03X H03b 0.9800 . ?
C03X H03c 0.9800 . ?
C041 H041 0.9500 . ?
C042 H04a 0.9800 . ?
C042 H04b 0.9800 . ?
C042 H04c 0.9800 . ?
C044 C047 1.39(2) . ?
C046 C047 1.38(2) . ?
C04B H04d 0.9900 . ?
C04B H04e 0.9900 . ?
C101 H10a 0.9900 . ?
C101 H10b 0.9900 . ?
C100 H10c 0.9900 . ?
C100 H10d 0.9900 . ?

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
N3 Ni1 O1 171.8(4) . . ?
N1 Ni1 O1 94.8(4) . . ?
N1 Ni1 N3 87.7(4) . . ?
N4 Ni1 O1 86.0(3) 2 . ?
N4 Ni1 N3 91.0(4) 2 . ?
N4 Ni1 N1 176.5(4) 2 . ?
N3 Ni2 O10 85.6(3) . . ?
N2 Ni2 O10 94.8(3) . . ?
N2 Ni2 N3 177.4(4) . . ?
N4 Ni2 O10 170.9(4) . . ?
N4 Ni2 N3 92.6(4) . . ?
N4 Ni2 N2 86.6(4) . . ?
C01S O10 Ni2 130.1(8) . . ?
C023 O9 C023 120.5(12) . 2 ?
C102 O8 C102 120.9(12) . 2 ?
C01W O1 Ni1 128.9(7) . . ?
Ni2 N3 Ni1 117.6(5) . . ?
H3 N3 Ni1 105.7(3) . . ?
H3 N3 Ni2 105.7(3) . . ?
C027 N3 Ni1 108.3(6) . . ?
C027 N3 Ni2 112.9(6) . . ?
C027 N3 H3 105.7(6) . . ?
C024 N1 Ni1 126.4(8) . . ?
C02E N1 Ni1 113.5(7) . . ?
C02E N1 C024 120.1(10) . . ?
C01Q N2 Ni2 126.3(8) . . ?
C021 N2 Ni2 112.5(7) . . ?
C021 N2 C01Q 121.1(9) . . ?
Ni2 N4 Ni1 117.8(4) . 2 ?
H4 N4 Ni1 104.6(3) . 2 ?
H4 N4 Ni2 104.6(3) . . ?
C01U N4 Ni1 112.5(7) . 2 ?
C01U N4 Ni2 111.2(7) . . ?
C01U N4 H4 104.6(6) . . ?
C01V C102 O8 114.6(10) . 2 ?
C01Z C102 O8 121.8(11) . 2 ?
C01Z C102 C01V 123.6(11) . . ?
C01W C01P C01T 117.6(10) . . ?
C024 C01P C01T 119.0(10) . . ?
C024 C01P C01W 123.4(10) . . ?
H01Q C01Q N2 117.7(6) . . ?
C02B C01Q N2 124.7(10) . . ?
C02B C01Q H01Q 117.7(6) . . ?
C02A C01R F35 119.3(10) . . ?
C02V C01R F35 114.7(10) . . ?
C02V C01R C02A 126.0(12) . . ?
C01Y C01S O10 119.2(11) . . ?
C02B C01S O10 120.9(10) . . ?
C02B C01S C01Y 119.9(10) . . ?
H01T C01T C01P 118.8(7) . . ?
C026 C01T C01P 122.4(10) . . ?
C026 C01T H01T 118.8(6) . . ?
C021 C01U N4 115.2(10) . . ?
C02R C01U N4 124.6(10) . . ?
C02R C01U C021 119.8(11) . . ?
C02C C01V C102 123.7(11) . . ?
C031 C01V C102 117.3(10) . . ?
C031 C01V C02C 119.0(11) . . ?
C01P C01W O1 122.1(10) . . ?
C025 C01W O1 116.9(10) . . ?
C025 C01W C01P 121.0(10) . . ?
C01Z C01X C01Z 110.8(14) . 2 ?
C042 C01X C01Z 106.5(7) . . ?
C042 C01X C01Z 110.9(7) . 2 ?
C042 C01X C01Z 106.5(7) 2 2 ?
C042 C01X C01Z 110.9(7) 2 . ?
C042 C01X C042 111.4(15) . 2 ?
H01Y C01Y C01S 120.1(7) . . ?
C022 C01Y C01S 119.8(12) . . ?
C022 C01Y H01Y 120.1(7) . . ?
C01X C01Z C102 122.4(12) 2 . ?
C032 C01Z C102 116.0(11) . . ?
C032 C01Z C01X 121.6(11) . 2 ?
C02B C020 H020 119.3(7) . . ?
C02C C020 H020 119.3(6) . . ?
C02C C020 C02B 121.5(11) . . ?
C01U C021 N2 113.3(10) . . ?
C029 C021 N2 126.3(10) . . ?
C029 C021 C01U 120.0(11) . . ?
H022 C022 C01Y 118.3(7) . . ?
C02C C022 C01Y 123.3(11) . . ?
C02C C022 H022 118.3(6) . . ?
C02D C023 O9 121.7(11) . 2 ?
C02U C023 O9 114.1(10) . 2 ?
C02U C023 C02D 124.1(11) . . ?
C01P C024 N1 124.2(11) . . ?
H024 C024 N1 117.9(7) . . ?
H024 C024 C01P 117.9(6) . . ?
H025 C025 C01W 119.8(6) . . ?
C028 C025 C01W 120.5(11) . . ?
C028 C025 H025 119.8(7) . . ?
C028 C026 C01T 117.7(10) . . ?
C02U C026 C01T 123.4(10) . . ?
C02U C026 C028 118.9(11) . . ?
C02E C027 N3 117.6(9) . . ?
C02H C027 N3 121.3(10) . . ?
C02H C027 C02E 121.0(10) . . ?
C026 C028 C025 120.7(11) . . ?
H028 C028 C025 119.7(7) . . ?
H028 C028 C026 119.7(6) . . ?
H029 C029 C021 119.7(7) . . ?
C037 C029 C021 120.7(11) . . ?
C037 C029 H029 119.7(7) . . ?
C02J C02A C01R 110.2(12) . . ?
B2 C02A C01R 128.6(11) . . ?
B2 C02A C02J 120.8(11) . . ?
C01S C02B C01Q 122.8(10) . . ?
C020 C02B C01Q 118.6(11) . . ?
C020 C02B C01S 118.6(11) . . ?
C020 C02C C01V 121.8(11) . . ?
C022 C02C C01V 121.4(10) . . ?
C022 C02C C020 116.8(10) . . ?
C038 C02D C023 116.3(12) . . ?
C03H C02D C023 124.2(11) 2 . ?
C03H C02D C038 119.5(10) 2 . ?
C027 C02E N1 112.6(10) . . ?
C02S C02E N1 128.4(10) . . ?
C02S C02E C027 119.0(11) . . ?
C02Q C02F F24 122.5(11) . . ?
C030 C02F F24 118.5(11) . . ?
C030 C02F C02Q 119.0(11) . . ?
C02Z C02G C02Q 115.6(12) . . ?
B2 C02G C02Q 126.3(12) . . ?
B2 C02G C02Z 117.9(11) . . ?
H02H C02H C027 121.2(7) . . ?
C034 C02H C027 117.7(10) . . ?
C034 C02H H02H 121.2(7) . . ?
C02O C02I F20 120.2(10) . . ?
C02P C02I F20 117.3(11) . . ?
C02P C02I C02O 122.5(11) . . ?
C02A C02J F31 117.1(12) . . ?
C03Q C02J F31 115.9(12) . . ?
C03Q C02J C02A 127.0(12) . . ?
C02M C02K F37 121.7(12) . . ?
C03Y C02K F37 119.0(15) . . ?
C03Y C02K C02M 119.3(15) . . ?
C02Z C02L F22 119.8(11) . . ?
C030 C02L F22 121.1(11) . . ?
C030 C02L C02Z 119.0(11) . . ?
C02K C02M F36 117.3(13) . . ?
C02N C02M F36 118.9(13) . . ?
C02N C02M C02K 123.7(13) . . ?
C03D C02N C02M 113.8(13) . . ?
B2 C02N C02M 117.4(11) . . ?
B2 C02N C03D 128.6(13) . . ?
C02T C02O C02I 114.0(10) . . ?
B1 C02O C02I 118.9(10) . . ?
B1 C02O C02T 127.1(11) . . ?
C02I C02P F19 118.6(11) . . ?
C03B C02P F19 120.9(11) . . ?
C03B C02P C02I 120.5(12) . . ?
C02F C02Q F25 111.7(10) . . ?
C02G C02Q F25 123.5(11) . . ?
C02G C02Q C02F 124.8(12) . . ?
H02R C02R C01U 120.0(7) . . ?
C02Y C02R C01U 120.1(11) . . ?
C02Y C02R H02R 120.0(7) . . ?
H02S C02S C02E 119.4(7) . . ?
C03J C02S C02E 121.1(11) . . ?
C03J C02S H02S 119.4(7) . . ?
C02O C02T F16 122.5(10) . . ?
C040 C02T F16 113.4(10) . . ?
C040 C02T C02O 124.2(11) . . ?
C026 C02U C023 122.4(11) . . ?
C03G C02U C023 117.6(10) . . ?
C03G C02U C026 120.0(11) . . ?
C01R C02V F34 120.7(11) . . ?
C03C C02V F34 120.8(11) . . ?
C03C C02V C01R 118.4(11) . . ?
C03N C02W C03A 110.9(12) . . ?
B2 C02W C03A 120.5(11) . . ?
B2 C02W C03N 127.5(10) . . ?
C03W C02X C03E 112.5(14) . . ?
B1 C02X C03E 118.9(12) . . ?
B1 C02X C03W 128.5(14) . . ?
H02Y C02Y C02R 119.7(7) . . ?
C037 C02Y C02R 120.5(11) . . ?
C037 C02Y H02Y 119.7(7) . . ?
C02G C02Z F21 121.4(11) . . ?
C02L C02Z F21 115.8(11) . . ?
C02L C02Z C02G 122.6(11) . . ?
C02F C030 F23 122.3(11) . . ?
C02L C030 F23 118.8(11) . . ?
C02L C030 C02F 118.7(11) . . ?
H031 C031 C01V 119.9(7) . . ?
C035 C031 C01V 120.1(12) . . ?
C035 C031 H031 119.9(8) . . ?
H032 C032 C01Z 118.6(7) . . ?
C035 C032 C01Z 122.7(11) . . ?
C035 C032 H032 118.6(7) . . ?
C03L C033 F1 115.5(12) . . ?
C03M C033 F1 119.4(12) . . ?
C03M C033 C03L 125.1(13) . . ?
H034 C034 C02H 119.7(7) . . ?
C03J C034 C02H 120.6(11) . . ?
C03J C034 H034 119.7(8) . . ?
C032 C035 C031 120.1(13) . . ?
H035 C035 C031 119.9(8) . . ?
H035 C035 C032 119.9(7) . . ?
C044 C036 C03K 112.2(13) . . ?
B1 C036 C03K 128.9(11) . . ?
B1 C036 C044 118.7(13) . . ?
C02Y C037 C029 118.9(11) . . ?
H037 C037 C029 120.6(7) . . ?
H037 C037 C02Y 120.6(7) . . ?
H038 C038 C02D 119.2(7) . . ?
C041 C038 C02D 121.6(11) . . ?
C041 C038 H038 119.2(7) . . ?
C03U C039 F12 118.0(14) . . ?
C03W C039 F12 124.3(14) . . ?
C03W C039 C03U 117.7(12) . . ?
C02W C03A F30 117.6(12) . . ?
C03Z C03A F30 115.4(11) . . ?
C03Z C03A C02W 126.8(12) . . ?
C02P C03B F18 121.3(12) . . ?
C040 C03B F18 116.0(12) . . ?
C040 C03B C02P 122.6(12) . . ?
C02V C03C F33 119.2(11) . . ?
C03Q C03C F33 122.0(13) . . ?
C03Q C03C C02V 118.8(13) . . ?
C02N C03D F40 120.5(14) . . ?
C03I C03D F40 114.9(13) . . ?
C03I C03D C02N 124.5(14) . . ?
C02X C03E F15 120.7(12) . . ?
C03P C03E F15 113.1(13) . . ?
C03P C03E C02X 126.0(14) . . ?
C03M C03F F5 119.8(12) . . ?
C045 C03F F5 115.5(12) . . ?
C045 C03F C03M 124.7(12) . . ?
H03G C03G C02U 120.5(7) . . ?
C041 C03G C02U 118.9(13) . . ?
C041 C03G H03G 120.5(8) . . ?
C02D C03H C02D 107.8(13) . 2 ?
C03X C03H C02D 109.0(7) 2 . ?
C03X C03H C02D 109.1(7) 2 2 ?
C03X C03H C02D 109.0(7) . 2 ?
C03X C03H C02D 109.1(7) . . ?
C03X C03H C03X 112.7(15) 2 . ?
C03D C03I F39 120.6(16) . . ?
C03Y C03I F39 119.8(15) . . ?
C03Y C03I C03D 119.5(14) . . ?
C034 C03J C02S 120.5(12) . . ?
H03J C03J C02S 119.8(7) . . ?
H03J C03J C034 119.8(8) . . ?
C036 C03K F6 119.3(12) . . ?
C03T C03K F6 113.2(12) . . ?
C03T C03K C036 127.5(12) . . ?
C033 C03L F2 120.5(12) . . ?
C03S C03L F2 119.1(12) . . ?
C03S C03L C033 120.4(12) . . ?
C03F C03M C033 111.6(12) . . ?
B1 C03M C033 127.8(12) . . ?
B1 C03M C03F 120.1(12) . . ?
C02W C03N F26 119.7(11) . . ?
C03R C03N F26 113.8(11) . . ?
C03R C03N C02W 126.5(12) . . ?
C03E C03P F14 123.5(14) . . ?
C03U C03P F14 120.1(14) . . ?
C03U C03P C03E 116.4(14) . . ?
C02J C03Q F32 123.2(12) . . ?
C03C C03Q F32 117.1(13) . . ?
C03C C03Q C02J 119.6(13) . . ?
C03N C03R F27 121.0(12) . . ?
C03V C03R F27 121.1(13) . . ?
C03V C03R C03N 118.0(13) . . ?
C03L C03S F3 122.2(12) . . ?
C045 C03S F3 118.7(12) . . ?
C045 C03S C03L 119.1(13) . . ?
C03K C03T F7 123.4(12) . . ?
C046 C03T F7 117.9(13) . . ?
C046 C03T C03K 118.7(13) . . ?
C039 C03U F13 119.5(13) . . ?
C03P C03U F13 119.3(15) . . ?
C03P C03U C039 121.1(13) . . ?
C03R C03V F28 120.5(12) . . ?
C03Z C03V F28 120.3(11) . . ?
C03Z C03V C03R 119.2(12) . . ?
C02X C03W F11 121.0(14) . . ?
C039 C03W F11 112.8(12) . . ?
C039 C03W C02X 126.1(15) . . ?
H03a C03X C03H 109.5 . . ?
H03b C03X C03H 109.5 . . ?
H03b C03X H03a 109.5 . . ?
H03c C03X C03H 109.5 . . ?
H03c C03X H03a 109.5 . . ?
H03c C03X H03b 109.5 . . ?
C02K C03Y F38 119.9(15) . . ?
C03I C03Y F38 120.9(14) . . ?
C03I C03Y C02K 119.1(16) . . ?
C03A C03Z F29 123.3(13) . . ?
C03V C03Z F29 118.3(12) . . ?
C03V C03Z C03A 118.2(12) . . ?
C02T C040 F17 118.2(11) . . ?
C03B C040 F17 125.4(12) . . ?
C03B C040 C02T 116.2(11) . . ?
C03G C041 C038 121.2(13) . . ?
H041 C041 C038 119.4(7) . . ?
H041 C041 C03G 119.4(9) . . ?
H04a C042 C01X 109.5 . 2 ?
H04b C042 C01X 109.5 . 2 ?
H04b C042 H04a 109.5 . . ?
H04c C042 C01X 109.5 . 2 ?
H04c C042 H04a 109.5 . . ?
H04c C042 H04b 109.5 . . ?
C036 C044 F10 120.1(14) . . ?
C047 C044 F10 116.9(12) . . ?
C047 C044 C036 122.9(14) . . ?
C03F C045 F4 120.0(12) . . ?
C03S C045 F4 121.0(12) . . ?
C03S C045 C03F 119.0(13) . . ?
C03T C046 F8 121.2(13) . . ?
C047 C046 F8 123.4(12) . . ?
C047 C046 C03T 115.4(14) . . ?
C044 C047 F9 119.0(14) . . ?
C046 C047 F9 117.8(15) . . ?
C046 C047 C044 123.3(13) . . ?
C02X B1 C02O 100.6(10) . . ?
C036 B1 C02O 111.8(10) . . ?
C036 B1 C02X 115.1(11) . . ?
C03M B1 C02O 112.0(10) . . ?
C03M B1 C02X 114.3(11) . . ?
C03M B1 C036 103.5(11) . . ?
C02G B2 C02A 112.9(10) . . ?
C02N B2 C02A 113.4(10) . . ?
C02N B2 C02G 103.2(11) . . ?
C02W B2 C02A 102.9(11) . . ?
C02W B2 C02G 111.8(10) . . ?
C02W B2 C02N 113.0(11) . . ?
Cl6 C04B Cl5 116.8(13) . . ?
H04d C04B Cl5 108.1(8) . . ?
H04d C04B Cl6 108.1(8) . . ?
H04e C04B Cl5 108.1(8) . . ?
H04e C04B Cl6 108.1(8) . . ?
H04e C04B H04d 107.3 . . ?
Cl7 C101 Cl2 112.3(16) . . ?
H10a C101 Cl2 109.1(10) . . ?
H10a C101 Cl7 109.1(10) . . ?
H10b C101 Cl2 109.1(10) . . ?
H10b C101 Cl7 109.1(9) . . ?
H10b C101 H10a 107.9 . . ?
Cl4 C100 Cl3 118(2) . . ?
H10c C100 Cl3 107.8(12) . . ?
H10c C100 Cl4 107.8(12) . . ?
H10d C100 Cl3 107.8(12) . . ?
H10d C100 Cl4 107.8(12) . . ?
H10d C100 H10c 107.16448(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.510 0.000 0.010 1035.0 278.4 ?
2 0.250 0.271 0.750 131.2 31.8 ?
3 0.750 0.729 0.250 131.2 31.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
