# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_0603kf
_database_code_depnum_ccdc_archive 'CCDC 1572116'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H57 N4 P Ni, 2(C H Cl3)'
_chemical_formula_sum            'C66 H59 Cl6 N4 Ni P'
_chemical_formula_weight         1210.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6212(19)
_cell_length_b                   16.587(2)
_cell_length_c                   27.567(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.009(3)
_cell_angle_gamma                90
_cell_volume                     5749.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5364
_cell_measurement_theta_min      25.7
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.670
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            37277
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         6.670
_diffrn_reflns_theta_max         68.332
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10386
_reflns_number_gt                8519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²+6.6858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10386
_refine_ls_number_parameters     740
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55219(4) 0.53929(3) 0.38924(2) 0.01875(18) Uani 1 1 d . . . . .
P1 P 0.30815(6) 0.47279(5) 0.52235(3) 0.0242(2) Uani 1 1 d . . . . .
N1 N 0.4782(2) 0.44177(15) 0.40626(9) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.6427(2) 0.47574(15) 0.35124(9) 0.0182(5) Uani 1 1 d . . . . .
N3 N 0.6194(2) 0.63704(15) 0.36892(9) 0.0204(5) Uani 1 1 d . . . . .
N4 N 0.4548(2) 0.60317(16) 0.42455(10) 0.0234(6) Uani 1 1 d . . . . .
C1 C 0.4078(2) 0.43377(19) 0.44110(11) 0.0200(6) Uani 1 1 d . . . . .
C2 C 0.3635(2) 0.35395(19) 0.44087(12) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.4100(2) 0.31281(19) 0.40583(12) 0.0231(7) Uani 1 1 d . . . . .
H1 H 0.3967 0.2583 0.3966 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4821(2) 0.36618(18) 0.38542(12) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.5527(2) 0.34380(18) 0.35180(11) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.6301(2) 0.39568(18) 0.33786(11) 0.0195(6) Uani 1 1 d . . . . .
C7 C 0.7124(2) 0.37162(19) 0.30816(12) 0.0229(7) Uani 1 1 d . . . . .
H2 H 0.7205 0.3199 0.2942 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7760(2) 0.43592(19) 0.30366(11) 0.0215(6) Uani 1 1 d . . . . .
H3 H 0.8380 0.4379 0.2865 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7320(2) 0.50120(18) 0.32996(11) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.7704(2) 0.57982(18) 0.32964(11) 0.0193(6) Uani 1 1 d . . . . .
C11 C 0.7143(2) 0.64376(18) 0.34763(11) 0.0206(6) Uani 1 1 d . . . . .
C12 C 0.7432(3) 0.72735(19) 0.34305(12) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.8066 0.7478 0.3314 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6623(3) 0.77080(19) 0.35850(13) 0.0279(7) Uani 1 1 d . . . . .
H5 H 0.6570 0.8279 0.3584 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5863(3) 0.71603(19) 0.37505(12) 0.0245(7) Uani 1 1 d . . . . .
C15 C 0.4949(3) 0.73941(19) 0.39607(12) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.4360(3) 0.6857(2) 0.42080(12) 0.0267(7) Uani 1 1 d . . . . .
C17 C 0.3525(3) 0.7077(2) 0.44967(13) 0.0316(8) Uani 1 1 d . . . . .
H6 H 0.3232 0.7601 0.4522 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3222(3) 0.6406(2) 0.47302(13) 0.0286(7) Uani 1 1 d . . . . .
C19 C 0.3877(2) 0.5762(2) 0.45692(11) 0.0234(7) Uani 1 1 d . . . . .
C20 C 0.3717(2) 0.4959(2) 0.46897(11) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.2800(2) 0.3277(2) 0.47121(12) 0.0241(7) Uani 1 1 d . . . . .
C22 C 0.2449(2) 0.3765(2) 0.50832(12) 0.0266(7) Uani 1 1 d . . . . .
C23 C 0.1721(3) 0.3442(3) 0.53880(13) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.1517 0.3755 0.5653 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1297(3) 0.2686(3) 0.53120(14) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.0801 0.2484 0.5522 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1593(3) 0.2215(2) 0.49272(14) 0.0350(8) Uani 1 1 d . . . . .
H9 H 0.1288 0.1698 0.4867 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2339(3) 0.2514(2) 0.46346(13) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.2545 0.2193 0.4373 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2354(3) 0.6292(2) 0.50440(12) 0.0296(8) Uani 1 1 d . . . . .
C28 C 0.2139(3) 0.5546(2) 0.52538(12) 0.0303(8) Uani 1 1 d . . . . .
C29 C 0.1290(3) 0.5489(3) 0.55488(15) 0.0450(10) Uani 1 1 d . . . . .
H11 H 0.1151 0.4988 0.5699 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0654(4) 0.6145(3) 0.56251(16) 0.0542(13) Uani 1 1 d . . . . .
H12 H 0.0074 0.6091 0.5821 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0859(3) 0.6879(3) 0.54176(14) 0.0438(10) Uani 1 1 d . . . . .
H13 H 0.0423 0.7333 0.5471 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1699(3) 0.6951(3) 0.51331(13) 0.0360(9) Uani 1 1 d . . . . .
H14 H 0.1839 0.7460 0.4994 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5448(2) 0.26064(18) 0.33019(12) 0.0208(6) Uani 1 1 d . . . . .
C34 C 0.6076(3) 0.1977(2) 0.34956(13) 0.0306(8) Uani 1 1 d . . . . .
C35 C 0.6002(3) 0.1224(2) 0.32664(14) 0.0344(8) Uani 1 1 d . . . . .
H15 H 0.6443 0.0796 0.3394 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5303(3) 0.1085(2) 0.28596(13) 0.0287(7) Uani 1 1 d . . . . .
C37 C 0.4685(3) 0.1713(2) 0.26772(13) 0.0274(7) Uani 1 1 d . . . . .
H16 H 0.4206 0.1627 0.2397 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4739(3) 0.24761(19) 0.28911(12) 0.0248(7) Uani 1 1 d . . . . .
C39 C 0.6833(4) 0.2099(3) 0.39413(17) 0.0518(12) Uani 1 1 d . . . . .
H17 H 0.7206 0.1592 0.4024 0.078 Uiso 1 1 calc R U . . .
H18 H 0.7352 0.2516 0.3877 0.078 Uiso 1 1 calc R U . . .
H19 H 0.6435 0.2267 0.4214 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5220(3) 0.0262(2) 0.26183(15) 0.0372(9) Uani 1 1 d . . . . .
H20 H 0.5715 -0.0111 0.2796 0.056 Uiso 1 1 calc R U . . .
H21 H 0.4492 0.0059 0.2623 0.056 Uiso 1 1 calc R U . . .
H22 H 0.5399 0.0309 0.2281 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4061(3) 0.3156(2) 0.26778(17) 0.0460(11) Uani 1 1 d . . . . .
H23 H 0.4202 0.3643 0.2874 0.069 Uiso 1 1 calc R U . . .
H24 H 0.4230 0.3257 0.2343 0.069 Uiso 1 1 calc R U . . .
H25 H 0.3308 0.3010 0.2678 0.069 Uiso 1 1 calc R U . . .
C42 C 0.8693(2) 0.59518(18) 0.30501(12) 0.0208(6) Uani 1 1 d . . . . .
C43 C 0.9647(3) 0.56109(19) 0.32304(12) 0.0237(7) Uani 1 1 d . . . . .
H26 H 0.9677 0.5309 0.3524 0.028 Uiso 1 1 calc R U . . .
C44 C 1.0569(3) 0.5701(2) 0.29882(14) 0.0289(7) Uani 1 1 d . . . . .
C45 C 1.0494(3) 0.6162(2) 0.25619(13) 0.0290(7) Uani 1 1 d . . . . .
H27 H 1.1113 0.6233 0.2394 0.035 Uiso 1 1 calc R U . . .
C46 C 0.9550(3) 0.65186(19) 0.23745(12) 0.0258(7) Uani 1 1 d . . . . .
C47 C 0.8651(3) 0.64054(18) 0.26202(12) 0.0231(7) Uani 1 1 d . . . . .
H28 H 0.7995 0.6639 0.2495 0.028 Uiso 1 1 calc R U . . .
C48 C 1.1624(3) 0.5291(2) 0.31553(18) 0.0439(10) Uani 1 1 d . . . . .
C49 C 1.1566(4) 0.4782(4) 0.3599(2) 0.0678(16) Uani 1 1 d . . . . .
H29 H 1.0992 0.4386 0.3540 0.102 Uiso 1 1 calc R U . . .
H30 H 1.2243 0.4501 0.3672 0.102 Uiso 1 1 calc R U . . .
H31 H 1.1423 0.5125 0.3875 0.102 Uiso 1 1 calc R U . . .
C50 C 1.1916(4) 0.4716(3) 0.2736(2) 0.0589(13) Uani 1 1 d . . . . .
H32 H 1.1962 0.5030 0.2437 0.088 Uiso 1 1 calc R U . . .
H33 H 1.2603 0.4458 0.2828 0.088 Uiso 1 1 calc R U . . .
H34 H 1.1365 0.4302 0.2680 0.088 Uiso 1 1 calc R U . . .
C51 C 1.2504(3) 0.5914(3) 0.3230(2) 0.0604(14) Uani 1 1 d . . . . .
H35 H 1.2524 0.6238 0.2933 0.091 Uiso 1 1 calc R U . . .
H36 H 1.2367 0.6265 0.3503 0.091 Uiso 1 1 calc R U . . .
H37 H 1.3188 0.5640 0.3300 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9531(3) 0.7032(2) 0.19047(14) 0.0379(9) Uani 1 1 d . . . . .
C53 C 0.9760(5) 0.6492(4) 0.14782(18) 0.0663(15) Uani 1 1 d . . . . .
H38 H 0.9223 0.6066 0.1438 0.100 Uiso 1 1 calc R U . . .
H39 H 0.9740 0.6815 0.1180 0.100 Uiso 1 1 calc R U . . .
H40 H 1.0466 0.6249 0.1542 0.100 Uiso 1 1 calc R U . . .
C54 C 1.0344(4) 0.7706(3) 0.1983(2) 0.0630(15) Uani 1 1 d . . . . .
H41 H 1.0173 0.8040 0.2258 0.094 Uiso 1 1 calc R U . . .
H42 H 1.1055 0.7473 0.2051 0.094 Uiso 1 1 calc R U . . .
H43 H 1.0329 0.8039 0.1688 0.094 Uiso 1 1 calc R U . . .
C55 C 0.8444(3) 0.7418(3) 0.17707(15) 0.0409(9) Uani 1 1 d . . . . .
H44 H 0.7904 0.6995 0.1718 0.061 Uiso 1 1 calc R U . . .
H45 H 0.8262 0.7771 0.2036 0.061 Uiso 1 1 calc R U . . .
H46 H 0.8469 0.7734 0.1472 0.061 Uiso 1 1 calc R U . . .
C56 C 0.4635(3) 0.8266(2) 0.39409(13) 0.0279(7) Uani 1 1 d . . . . .
C57 C 0.4993(3) 0.8797(2) 0.43096(15) 0.0408(9) Uani 1 1 d . . . . .
C58 C 0.4680(4) 0.9603(2) 0.42748(16) 0.0449(10) Uani 1 1 d . . . . .
H47 H 0.4942 0.9969 0.4522 0.054 Uiso 1 1 calc R U . . .
C59 C 0.4002(3) 0.9885(2) 0.38921(15) 0.0358(8) Uani 1 1 d . . . . .
C60 C 0.3656(3) 0.9349(2) 0.35290(14) 0.0331(8) Uani 1 1 d . . . . .
H48 H 0.3199 0.9536 0.3260 0.040 Uiso 1 1 calc R U . . .
C61 C 0.3962(3) 0.8539(2) 0.35470(13) 0.0292(7) Uani 1 1 d . . . . .
C62 C 0.5709(5) 0.8508(3) 0.47369(18) 0.0657(16) Uani 1 1 d . . . . .
H49 H 0.5882 0.8958 0.4960 0.098 Uiso 1 1 calc R U . . .
H50 H 0.5348 0.8084 0.4908 0.098 Uiso 1 1 calc R U . . .
H51 H 0.6365 0.8291 0.4622 0.098 Uiso 1 1 calc R U . . .
C63 C 0.3646(4) 1.0755(2) 0.38719(18) 0.0497(11) Uani 1 1 d . . . . .
H52 H 0.3969 1.1043 0.4158 0.075 Uiso 1 1 calc R U . . .
H53 H 0.3868 1.1008 0.3576 0.075 Uiso 1 1 calc R U . . .
H54 H 0.2869 1.0780 0.3869 0.075 Uiso 1 1 calc R U . . .
C64 C 0.3563(4) 0.7984(3) 0.31424(16) 0.0479(11) Uani 1 1 d . . . . .
H55 H 0.3105 0.8285 0.2901 0.072 Uiso 1 1 calc R U . . .
H56 H 0.4168 0.7760 0.2987 0.072 Uiso 1 1 calc R U . . .
H57 H 0.3156 0.7545 0.3274 0.072 Uiso 1 1 calc R U . . .
Cl4 Cl 0.0734(2) 0.58531(17) 0.03996(11) 0.1345(9) Uani 1 1 d D U . . .
Cl5 Cl 0.2562(4) 0.5341(4) -0.0035(3) 0.293(3) Uani 1 1 d D U . . .
Cl6 Cl 0.2017(4) 0.4653(3) 0.0853(3) 0.260(3) Uani 1 1 d D U . . .
C66 C 0.1499(7) 0.5131(8) 0.0353(5) 0.176(5) Uani 1 1 d D U . . .
H58 H 0.1052 0.4714 0.0171 0.212 Uiso 1 1 calc R U . . .
C65 C 0.8907(8) 0.3594(5) 0.1368(3) 0.040(2) Uani 0.460(10) 1 d D U P A 1
H60 H 0.8125 0.3592 0.1269 0.048 Uiso 0.460(10) 1 calc R U P A 1
Cl1 Cl 0.9498(3) 0.2643(2) 0.14721(14) 0.0512(12) Uani 0.460(10) 1 d D U P A 1
Cl2 Cl 0.9362(3) 0.4324(3) 0.18244(16) 0.0601(13) Uani 0.460(10) 1 d D U P A 1
Cl3 Cl 0.9807(19) 0.4053(8) 0.0898(5) 0.267(8) Uani 0.460(10) 1 d D U P A 1
C67 C 0.917(3) 0.3623(12) 0.1355(6) 0.206(11) Uani 0.540(10) 1 d D U P A 2
H61 H 0.8391 0.3599 0.1404 0.247 Uiso 0.540(10) 1 calc R U P A 2
Cl7 Cl 0.9436(8) 0.2667(6) 0.1466(4) 0.173(4) Uani 0.540(10) 1 d D U P A 2
Cl8 Cl 0.9516(12) 0.4263(7) 0.1799(4) 0.220(6) Uani 0.540(10) 1 d D U P A 2
Cl9 Cl 0.9032(2) 0.38912(16) 0.07704(10) 0.0625(12) Uani 0.540(10) 1 d D U P A
2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.930(3) . ?
Ni1 N3 1.936(3) . ?
Ni1 N1 1.945(3) . ?
Ni1 N4 1.947(3) . ?
P1 C20 1.778(3) . ?
P1 C28 1.812(3) . ?
P1 C22 1.812(4) . ?
N1 C1 1.371(4) . ?
N1 C4 1.382(4) . ?
N2 C9 1.381(4) . ?
N2 C6 1.384(4) . ?
N3 C11 1.384(4) . ?
N3 C14 1.390(4) . ?
N4 C19 1.358(4) . ?
N4 C16 1.391(4) . ?
C1 C20 1.386(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.357(5) . ?
C2 C21 1.468(4) . ?
C3 C4 1.420(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C6 1.382(4) . ?
C5 C33 1.502(4) . ?
C6 C7 1.434(4) . ?
C7 C8 1.347(5) . ?
C7 H2 0.9500 . ?
C8 C9 1.441(4) . ?
C8 H3 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C11 1.390(4) . ?
C10 C42 1.493(4) . ?
C11 C12 1.442(4) . ?
C12 C13 1.348(5) . ?
C12 H4 0.9500 . ?
C13 C14 1.425(5) . ?
C13 H5 0.9500 . ?
C14 C15 1.390(5) . ?
C15 C16 1.378(5) . ?
C15 C56 1.499(4) . ?
C16 C17 1.423(5) . ?
C17 C18 1.357(5) . ?
C17 H6 0.9500 . ?
C18 C19 1.444(4) . ?
C18 C27 1.466(5) . ?
C19 C20 1.392(5) . ?
C21 C26 1.400(5) . ?
C21 C22 1.407(5) . ?
C22 C23 1.404(5) . ?
C23 C24 1.373(6) . ?
C23 H7 0.9500 . ?
C24 C25 1.394(6) . ?
C24 H8 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H9 0.9500 . ?
C26 H10 0.9500 . ?
C27 C28 1.402(5) . ?
C27 C32 1.406(5) . ?
C28 C29 1.404(5) . ?
C29 C30 1.380(6) . ?
C29 H11 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H12 0.9500 . ?
C31 C32 1.378(6) . ?
C31 H13 0.9500 . ?
C32 H14 0.9500 . ?
C33 C34 1.390(5) . ?
C33 C38 1.397(5) . ?
C34 C35 1.399(5) . ?
C34 C39 1.502(5) . ?
C35 C36 1.384(5) . ?
C35 H15 0.9500 . ?
C36 C37 1.372(5) . ?
C36 C40 1.517(5) . ?
C37 C38 1.395(5) . ?
C37 H16 0.9500 . ?
C38 C41 1.504(5) . ?
C39 H17 0.9800 . ?
C39 H18 0.9800 . ?
C39 H19 0.9800 . ?
C40 H20 0.9800 . ?
C40 H21 0.9800 . ?
C40 H22 0.9800 . ?
C41 H23 0.9800 . ?
C41 H24 0.9800 . ?
C41 H25 0.9800 . ?
C42 C43 1.383(4) . ?
C42 C47 1.401(4) . ?
C43 C44 1.399(5) . ?
C43 H26 0.9500 . ?
C44 C45 1.398(5) . ?
C44 C48 1.531(5) . ?
C45 C46 1.389(5) . ?
C45 H27 0.9500 . ?
C46 C47 1.385(5) . ?
C46 C52 1.548(5) . ?
C47 H28 0.9500 . ?
C48 C49 1.492(7) . ?
C48 C51 1.517(6) . ?
C48 C50 1.567(7) . ?
C49 H29 0.9800 . ?
C49 H30 0.9800 . ?
C49 H31 0.9800 . ?
C50 H32 0.9800 . ?
C50 H33 0.9800 . ?
C50 H34 0.9800 . ?
C51 H35 0.9800 . ?
C51 H36 0.9800 . ?
C51 H37 0.9800 . ?
C52 C54 1.521(6) . ?
C52 C53 1.526(7) . ?
C52 C55 1.529(6) . ?
C53 H38 0.9800 . ?
C53 H39 0.9800 . ?
C53 H40 0.9800 . ?
C54 H41 0.9800 . ?
C54 H42 0.9800 . ?
C54 H43 0.9800 . ?
C55 H44 0.9800 . ?
C55 H45 0.9800 . ?
C55 H46 0.9800 . ?
C56 C57 1.391(5) . ?
C56 C61 1.394(5) . ?
C57 C58 1.394(5) . ?
C57 C62 1.500(6) . ?
C58 C59 1.381(6) . ?
C58 H47 0.9500 . ?
C59 C60 1.380(6) . ?
C59 C63 1.512(5) . ?
C60 C61 1.398(5) . ?
C60 H48 0.9500 . ?
C61 C64 1.498(6) . ?
C62 H49 0.9800 . ?
C62 H50 0.9800 . ?
C62 H51 0.9800 . ?
C63 H52 0.9800 . ?
C63 H53 0.9800 . ?
C63 H54 0.9800 . ?
C64 H55 0.9800 . ?
C64 H56 0.9800 . ?
C64 H57 0.9800 . ?
Cl4 C66 1.551(11) . ?
Cl5 C66 1.821(12) . ?
Cl6 C66 1.673(12) . ?
C66 H58 1.0000 . ?
C65 Cl1 1.758(9) . ?
C65 Cl2 1.804(10) . ?
C65 Cl3 1.951(15) . ?
C65 H60 1.0000 . ?
C67 Cl7 1.646(18) . ?
C67 Cl8 1.651(18) . ?
C67 Cl9 1.665(18) . ?
C67 H61 1.0000 . ?

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
N2 Ni1 N3 90.29(11) . . ?
N2 Ni1 N1 89.78(10) . . ?
N3 Ni1 N1 176.50(11) . . ?
N2 Ni1 N4 176.81(11) . . ?
N3 Ni1 N4 90.05(11) . . ?
N1 Ni1 N4 89.70(11) . . ?
C20 P1 C28 102.80(16) . . ?
C20 P1 C22 103.63(16) . . ?
C28 P1 C22 113.05(17) . . ?
C1 N1 C4 104.6(3) . . ?
C1 N1 Ni1 127.1(2) . . ?
C4 N1 Ni1 128.3(2) . . ?
C9 N2 C6 105.0(2) . . ?
C9 N2 Ni1 127.4(2) . . ?
C6 N2 Ni1 127.5(2) . . ?
C11 N3 C14 104.9(3) . . ?
C11 N3 Ni1 127.4(2) . . ?
C14 N3 Ni1 127.6(2) . . ?
C19 N4 C16 105.1(3) . . ?
C19 N4 Ni1 127.3(2) . . ?
C16 N4 Ni1 127.5(2) . . ?
N1 C1 C20 125.5(3) . . ?
N1 C1 C2 111.2(3) . . ?
C20 C1 C2 122.8(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C21 129.2(3) . . ?
C1 C2 C21 124.7(3) . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H1 126.3 . . ?
C4 C3 H1 126.3 . . ?
N1 C4 C5 124.5(3) . . ?
N1 C4 C3 110.7(3) . . ?
C5 C4 C3 124.6(3) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 C33 119.0(3) . . ?
C4 C5 C33 119.0(3) . . ?
C5 C6 N2 126.3(3) . . ?
C5 C6 C7 123.4(3) . . ?
N2 C6 C7 110.3(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H2 126.3 . . ?
C6 C7 H2 126.3 . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 H3 126.6 . . ?
C9 C8 H3 126.6 . . ?
N2 C9 C10 125.9(3) . . ?
N2 C9 C8 110.4(3) . . ?
C10 C9 C8 123.4(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C42 120.2(3) . . ?
C9 C10 C42 117.9(3) . . ?
N3 C11 C10 125.2(3) . . ?
N3 C11 C12 110.4(3) . . ?
C10 C11 C12 124.2(3) . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 H4 126.8 . . ?
C11 C12 H4 126.8 . . ?
C12 C13 C14 108.0(3) . . ?
C12 C13 H5 126.0 . . ?
C14 C13 H5 126.0 . . ?
C15 C14 N3 125.7(3) . . ?
C15 C14 C13 124.2(3) . . ?
N3 C14 C13 110.1(3) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 C56 119.3(3) . . ?
C14 C15 C56 118.7(3) . . ?
C15 C16 N4 125.3(3) . . ?
C15 C16 C17 124.6(3) . . ?
N4 C16 C17 109.9(3) . . ?
C18 C17 C16 108.0(3) . . ?
C18 C17 H6 126.0 . . ?
C16 C17 H6 126.0 . . ?
C17 C18 C19 105.5(3) . . ?
C17 C18 C27 129.9(3) . . ?
C19 C18 C27 124.3(3) . . ?
N4 C19 C20 125.7(3) . . ?
N4 C19 C18 111.4(3) . . ?
C20 C19 C18 122.4(3) . . ?
C1 C20 C19 121.2(3) . . ?
C1 C20 P1 119.5(2) . . ?
C19 C20 P1 119.3(2) . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 C2 119.4(3) . . ?
C22 C21 C2 122.0(3) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 P1 120.5(3) . . ?
C21 C22 P1 120.2(3) . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H7 119.2 . . ?
C22 C23 H7 119.2 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H8 120.0 . . ?
C25 C24 H8 120.0 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H9 120.5 . . ?
C24 C25 H9 120.5 . . ?
C25 C26 C21 121.9(3) . . ?
C25 C26 H10 119.0 . . ?
C21 C26 H10 119.0 . . ?
C28 C27 C32 118.5(3) . . ?
C28 C27 C18 122.6(3) . . ?
C32 C27 C18 118.9(4) . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 P1 119.4(3) . . ?
C29 C28 P1 120.9(3) . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H11 119.4 . . ?
C28 C29 H11 119.4 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H12 120.0 . . ?
C29 C30 H12 120.0 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H13 120.2 . . ?
C30 C31 H13 120.2 . . ?
C31 C32 C27 121.7(4) . . ?
C31 C32 H14 119.1 . . ?
C27 C32 H14 119.1 . . ?
C34 C33 C38 119.9(3) . . ?
C34 C33 C5 121.5(3) . . ?
C38 C33 C5 118.6(3) . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 C39 120.9(3) . . ?
C35 C34 C39 120.2(3) . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H15 119.1 . . ?
C34 C35 H15 119.1 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 C40 120.5(3) . . ?
C35 C36 C40 121.3(3) . . ?
C36 C37 C38 122.0(3) . . ?
C36 C37 H16 119.0 . . ?
C38 C37 H16 119.0 . . ?
C37 C38 C33 119.2(3) . . ?
C37 C38 C41 120.6(3) . . ?
C33 C38 C41 120.2(3) . . ?
C34 C39 H17 109.5 . . ?
C34 C39 H18 109.5 . . ?
H17 C39 H18 109.5 . . ?
C34 C39 H19 109.5 . . ?
H17 C39 H19 109.5 . . ?
H18 C39 H19 109.5 . . ?
C36 C40 H20 109.5 . . ?
C36 C40 H21 109.5 . . ?
H20 C40 H21 109.5 . . ?
C36 C40 H22 109.5 . . ?
H20 C40 H22 109.5 . . ?
H21 C40 H22 109.5 . . ?
C38 C41 H23 109.5 . . ?
C38 C41 H24 109.5 . . ?
H23 C41 H24 109.5 . . ?
C38 C41 H25 109.5 . . ?
H23 C41 H25 109.5 . . ?
H24 C41 H25 109.5 . . ?
C43 C42 C47 119.4(3) . . ?
C43 C42 C10 120.2(3) . . ?
C47 C42 C10 120.3(3) . . ?
C42 C43 C44 121.3(3) . . ?
C42 C43 H26 119.4 . . ?
C44 C43 H26 119.4 . . ?
C45 C44 C43 117.5(3) . . ?
C45 C44 C48 119.3(3) . . ?
C43 C44 C48 123.1(3) . . ?
C46 C45 C44 122.6(3) . . ?
C46 C45 H27 118.7 . . ?
C44 C45 H27 118.7 . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 C52 122.0(3) . . ?
C45 C46 C52 119.7(3) . . ?
C46 C47 C42 121.0(3) . . ?
C46 C47 H28 119.5 . . ?
C42 C47 H28 119.5 . . ?
C49 C48 C51 111.3(4) . . ?
C49 C48 C44 113.2(4) . . ?
C51 C48 C44 110.1(3) . . ?
C49 C48 C50 107.0(4) . . ?
C51 C48 C50 107.3(4) . . ?
C44 C48 C50 107.6(4) . . ?
C48 C49 H29 109.5 . . ?
C48 C49 H30 109.5 . . ?
H29 C49 H30 109.5 . . ?
C48 C49 H31 109.5 . . ?
H29 C49 H31 109.5 . . ?
H30 C49 H31 109.5 . . ?
C48 C50 H32 109.5 . . ?
C48 C50 H33 109.5 . . ?
H32 C50 H33 109.5 . . ?
C48 C50 H34 109.5 . . ?
H32 C50 H34 109.5 . . ?
H33 C50 H34 109.5 . . ?
C48 C51 H35 109.5 . . ?
C48 C51 H36 109.5 . . ?
H35 C51 H36 109.5 . . ?
C48 C51 H37 109.5 . . ?
H35 C51 H37 109.5 . . ?
H36 C51 H37 109.5 . . ?
C54 C52 C53 111.6(4) . . ?
C54 C52 C55 107.9(4) . . ?
C53 C52 C55 106.6(4) . . ?
C54 C52 C46 109.0(3) . . ?
C53 C52 C46 109.4(3) . . ?
C55 C52 C46 112.4(3) . . ?
C52 C53 H38 109.5 . . ?
C52 C53 H39 109.5 . . ?
H38 C53 H39 109.5 . . ?
C52 C53 H40 109.5 . . ?
H38 C53 H40 109.5 . . ?
H39 C53 H40 109.5 . . ?
C52 C54 H41 109.5 . . ?
C52 C54 H42 109.5 . . ?
H41 C54 H42 109.5 . . ?
C52 C54 H43 109.5 . . ?
H41 C54 H43 109.5 . . ?
H42 C54 H43 109.5 . . ?
C52 C55 H44 109.5 . . ?
C52 C55 H45 109.5 . . ?
H44 C55 H45 109.5 . . ?
C52 C55 H46 109.5 . . ?
H44 C55 H46 109.5 . . ?
H45 C55 H46 109.5 . . ?
C57 C56 C61 120.0(3) . . ?
C57 C56 C15 121.1(3) . . ?
C61 C56 C15 118.9(3) . . ?
C56 C57 C58 119.0(4) . . ?
C56 C57 C62 120.4(3) . . ?
C58 C57 C62 120.6(4) . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H47 119.0 . . ?
C57 C58 H47 119.0 . . ?
C60 C59 C58 118.2(3) . . ?
C60 C59 C63 120.9(4) . . ?
C58 C59 C63 120.9(4) . . ?
C59 C60 C61 121.6(3) . . ?
C59 C60 H48 119.2 . . ?
C61 C60 H48 119.2 . . ?
C56 C61 C60 119.2(3) . . ?
C56 C61 C64 121.5(3) . . ?
C60 C61 C64 119.3(3) . . ?
C57 C62 H49 109.5 . . ?
C57 C62 H50 109.5 . . ?
H49 C62 H50 109.5 . . ?
C57 C62 H51 109.5 . . ?
H49 C62 H51 109.5 . . ?
H50 C62 H51 109.5 . . ?
C59 C63 H52 109.5 . . ?
C59 C63 H53 109.5 . . ?
H52 C63 H53 109.5 . . ?
C59 C63 H54 109.5 . . ?
H52 C63 H54 109.5 . . ?
H53 C63 H54 109.5 . . ?
C61 C64 H55 109.5 . . ?
C61 C64 H56 109.5 . . ?
H55 C64 H56 109.5 . . ?
C61 C64 H57 109.5 . . ?
H55 C64 H57 109.5 . . ?
H56 C64 H57 109.5 . . ?
Cl4 C66 Cl6 119.9(9) . . ?
Cl4 C66 Cl5 113.4(7) . . ?
Cl6 C66 Cl5 108.6(6) . . ?
Cl4 C66 H58 104.4 . . ?
Cl6 C66 H58 104.4 . . ?
Cl5 C66 H58 104.4 . . ?
Cl1 C65 Cl2 112.6(5) . . ?
Cl1 C65 Cl3 101.3(6) . . ?
Cl2 C65 Cl3 91.9(7) . . ?
Cl1 C65 H60 115.9 . . ?
Cl2 C65 H60 115.9 . . ?
Cl3 C65 H60 115.9 . . ?
Cl7 C67 Cl8 116.3(13) . . ?
Cl7 C67 Cl9 116.1(13) . . ?
Cl8 C67 Cl9 123.0(13) . . ?
Cl7 C67 H61 97.2 . . ?
Cl8 C67 H61 97.2 . . ?
Cl9 C67 H61 97.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -174.4(3) . . . . ?
Ni1 N1 C1 C20 3.9(4) . . . . ?
C4 N1 C1 C2 -2.5(3) . . . . ?
Ni1 N1 C1 C2 175.9(2) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
C20 C1 C2 C3 173.4(3) . . . . ?
N1 C1 C2 C21 -175.3(3) . . . . ?
C20 C1 C2 C21 -3.1(5) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C21 C2 C3 C4 176.9(3) . . . . ?
C1 N1 C4 C5 -172.5(3) . . . . ?
Ni1 N1 C4 C5 9.1(4) . . . . ?
C1 N1 C4 C3 2.9(3) . . . . ?
Ni1 N1 C4 C3 -175.4(2) . . . . ?
C2 C3 C4 N1 -2.2(4) . . . . ?
C2 C3 C4 C5 173.2(3) . . . . ?
N1 C4 C5 C6 3.2(5) . . . . ?
C3 C4 C5 C6 -171.6(3) . . . . ?
N1 C4 C5 C33 -177.1(3) . . . . ?
C3 C4 C5 C33 8.1(5) . . . . ?
C4 C5 C6 N2 -5.7(5) . . . . ?
C33 C5 C6 N2 174.6(3) . . . . ?
C4 C5 C6 C7 171.9(3) . . . . ?
C33 C5 C6 C7 -7.8(5) . . . . ?
C9 N2 C6 C5 178.0(3) . . . . ?
Ni1 N2 C6 C5 -4.2(4) . . . . ?
C9 N2 C6 C7 0.1(3) . . . . ?
Ni1 N2 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C8 -177.3(3) . . . . ?
N2 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C6 N2 C9 C10 173.9(3) . . . . ?
Ni1 N2 C9 C10 -4.0(4) . . . . ?
C6 N2 C9 C8 -0.8(3) . . . . ?
Ni1 N2 C9 C8 -178.6(2) . . . . ?
C7 C8 C9 N2 1.3(4) . . . . ?
C7 C8 C9 C10 -173.6(3) . . . . ?
N2 C9 C10 C11 -6.3(5) . . . . ?
C8 C9 C10 C11 167.7(3) . . . . ?
N2 C9 C10 C42 179.4(3) . . . . ?
C8 C9 C10 C42 -6.6(4) . . . . ?
C14 N3 C11 C10 -172.1(3) . . . . ?
Ni1 N3 C11 C10 11.2(4) . . . . ?
C14 N3 C11 C12 3.2(3) . . . . ?
Ni1 N3 C11 C12 -173.4(2) . . . . ?
C9 C10 C11 N3 2.6(5) . . . . ?
C42 C10 C11 N3 176.7(3) . . . . ?
C9 C10 C11 C12 -172.2(3) . . . . ?
C42 C10 C11 C12 2.0(5) . . . . ?
N3 C11 C12 C13 -4.0(4) . . . . ?
C10 C11 C12 C13 171.4(3) . . . . ?
C11 C12 C13 C14 3.0(4) . . . . ?
C11 N3 C14 C15 -178.8(3) . . . . ?
Ni1 N3 C14 C15 -2.1(5) . . . . ?
C11 N3 C14 C13 -1.3(3) . . . . ?
Ni1 N3 C14 C13 175.3(2) . . . . ?
C12 C13 C14 C15 176.3(3) . . . . ?
C12 C13 C14 N3 -1.2(4) . . . . ?
N3 C14 C15 C16 11.3(5) . . . . ?
C13 C14 C15 C16 -165.8(3) . . . . ?
N3 C14 C15 C56 -172.2(3) . . . . ?
C13 C14 C15 C56 10.7(5) . . . . ?
C14 C15 C16 N4 -5.1(5) . . . . ?
C56 C15 C16 N4 178.4(3) . . . . ?
C14 C15 C16 C17 169.3(3) . . . . ?
C56 C15 C16 C17 -7.1(5) . . . . ?
C19 N4 C16 C15 172.3(3) . . . . ?
Ni1 N4 C16 C15 -9.8(5) . . . . ?
C19 N4 C16 C17 -2.9(4) . . . . ?
Ni1 N4 C16 C17 175.1(2) . . . . ?
C15 C16 C17 C18 -172.6(3) . . . . ?
N4 C16 C17 C18 2.6(4) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C16 C17 C18 C27 -175.5(3) . . . . ?
C16 N4 C19 C20 174.0(3) . . . . ?
Ni1 N4 C19 C20 -3.9(5) . . . . ?
C16 N4 C19 C18 2.1(4) . . . . ?
Ni1 N4 C19 C18 -175.8(2) . . . . ?
C17 C18 C19 N4 -0.6(4) . . . . ?
C27 C18 C19 N4 174.1(3) . . . . ?
C17 C18 C19 C20 -172.8(3) . . . . ?
C27 C18 C19 C20 1.9(5) . . . . ?
N1 C1 C20 C19 13.4(5) . . . . ?
C2 C1 C20 C19 -157.6(3) . . . . ?
N1 C1 C20 P1 -164.1(2) . . . . ?
C2 C1 C20 P1 24.8(4) . . . . ?
N4 C19 C20 C1 -13.5(5) . . . . ?
C18 C19 C20 C1 157.5(3) . . . . ?
N4 C19 C20 P1 164.1(3) . . . . ?
C18 C19 C20 P1 -24.9(4) . . . . ?
C28 P1 C20 C1 -148.3(3) . . . . ?
C22 P1 C20 C1 -30.4(3) . . . . ?
C28 P1 C20 C19 34.0(3) . . . . ?
C22 P1 C20 C19 151.9(2) . . . . ?
C3 C2 C21 C26 -3.6(5) . . . . ?
C1 C2 C21 C26 172.1(3) . . . . ?
C3 C2 C21 C22 175.9(3) . . . . ?
C1 C2 C21 C22 -8.4(5) . . . . ?
C26 C21 C22 C23 5.5(5) . . . . ?
C2 C21 C22 C23 -174.0(3) . . . . ?
C26 C21 C22 P1 175.9(2) . . . . ?
C2 C21 C22 P1 -3.6(4) . . . . ?
C20 P1 C22 C23 -169.7(3) . . . . ?
C28 P1 C22 C23 -59.1(3) . . . . ?
C20 P1 C22 C21 20.1(3) . . . . ?
C28 P1 C22 C21 130.6(3) . . . . ?
C21 C22 C23 C24 -4.3(5) . . . . ?
P1 C22 C23 C24 -174.7(3) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C22 C21 C26 C25 -3.3(5) . . . . ?
C2 C21 C26 C25 176.2(3) . . . . ?
C17 C18 C27 C28 179.2(4) . . . . ?
C19 C18 C27 C28 5.8(5) . . . . ?
C17 C18 C27 C32 0.2(6) . . . . ?
C19 C18 C27 C32 -173.2(3) . . . . ?
C32 C27 C28 C29 -0.8(5) . . . . ?
C18 C27 C28 C29 -179.8(4) . . . . ?
C32 C27 C28 P1 -170.7(3) . . . . ?
C18 C27 C28 P1 10.3(5) . . . . ?
C20 P1 C28 C27 -26.8(3) . . . . ?
C22 P1 C28 C27 -137.9(3) . . . . ?
C20 P1 C28 C29 163.5(3) . . . . ?
C22 P1 C28 C29 52.4(4) . . . . ?
C27 C28 C29 C30 1.5(6) . . . . ?
P1 C28 C29 C30 171.3(4) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C27 0.5(6) . . . . ?
C28 C27 C32 C31 -0.2(5) . . . . ?
C18 C27 C32 C31 178.8(3) . . . . ?
C6 C5 C33 C34 84.4(4) . . . . ?
C4 C5 C33 C34 -95.3(4) . . . . ?
C6 C5 C33 C38 -94.2(4) . . . . ?
C4 C5 C33 C38 86.0(4) . . . . ?
C38 C33 C34 C35 1.4(5) . . . . ?
C5 C33 C34 C35 -177.2(3) . . . . ?
C38 C33 C34 C39 -179.1(4) . . . . ?
C5 C33 C34 C39 2.2(5) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C39 C34 C35 C36 179.0(4) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C34 C35 C36 C40 -179.2(4) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C40 C36 C37 C38 179.8(3) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C36 C37 C38 C41 179.2(4) . . . . ?
C34 C33 C38 C37 -0.8(5) . . . . ?
C5 C33 C38 C37 177.8(3) . . . . ?
C34 C33 C38 C41 -179.7(4) . . . . ?
C5 C33 C38 C41 -1.0(5) . . . . ?
C11 C10 C42 C43 121.0(3) . . . . ?
C9 C10 C42 C43 -64.6(4) . . . . ?
C11 C10 C42 C47 -62.4(4) . . . . ?
C9 C10 C42 C47 111.9(3) . . . . ?
C47 C42 C43 C44 -0.8(5) . . . . ?
C10 C42 C43 C44 175.7(3) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C42 C43 C44 C48 -175.9(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C48 C44 C45 C46 176.7(3) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C44 C45 C46 C52 179.0(3) . . . . ?
C45 C46 C47 C42 0.8(5) . . . . ?
C52 C46 C47 C42 -178.7(3) . . . . ?
C43 C42 C47 C46 -0.2(5) . . . . ?
C10 C42 C47 C46 -176.7(3) . . . . ?
C45 C44 C48 C49 -176.6(4) . . . . ?
C43 C44 C48 C49 0.4(6) . . . . ?
C45 C44 C48 C51 58.2(5) . . . . ?
C43 C44 C48 C51 -124.9(4) . . . . ?
C45 C44 C48 C50 -58.5(4) . . . . ?
C43 C44 C48 C50 118.4(4) . . . . ?
C47 C46 C52 C54 122.5(4) . . . . ?
C45 C46 C52 C54 -57.0(5) . . . . ?
C47 C46 C52 C53 -115.2(4) . . . . ?
C45 C46 C52 C53 65.3(5) . . . . ?
C47 C46 C52 C55 3.0(5) . . . . ?
C45 C46 C52 C55 -176.5(3) . . . . ?
C16 C15 C56 C57 86.2(5) . . . . ?
C14 C15 C56 C57 -90.4(5) . . . . ?
C16 C15 C56 C61 -93.1(4) . . . . ?
C14 C15 C56 C61 90.3(4) . . . . ?
C61 C56 C57 C58 -0.8(6) . . . . ?
C15 C56 C57 C58 179.9(4) . . . . ?
C61 C56 C57 C62 179.5(4) . . . . ?
C15 C56 C57 C62 0.2(7) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C62 C57 C58 C59 -178.5(5) . . . . ?
C57 C58 C59 C60 -1.9(7) . . . . ?
C57 C58 C59 C63 177.9(4) . . . . ?
C58 C59 C60 C61 1.1(6) . . . . ?
C63 C59 C60 C61 -178.8(4) . . . . ?
C57 C56 C61 C60 0.0(5) . . . . ?
C15 C56 C61 C60 179.3(3) . . . . ?
C57 C56 C61 C64 179.8(4) . . . . ?
C15 C56 C61 C64 -0.9(5) . . . . ?
C59 C60 C61 C56 -0.1(6) . . . . ?
C59 C60 C61 C64 -180.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C66 H58 Cl4 1.00 2.80 3.727(12) 155.0 3_565
C66 H58 Cl4 1.00 2.80 3.727(12) 155.0 3_565
C66 H58 Cl4 1.00 2.80 3.727(12) 155.0 3_565

_refine_diff_density_max         0.983
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_0607kf
_database_code_depnum_ccdc_archive 'CCDC 1572117'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H57 N4 Ni P S2, 2(C6 H6)'
_chemical_formula_sum            'C74 H69 N4 Ni P S2'
_chemical_formula_weight         1168.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9016(19)
_cell_length_b                   16.642(2)
_cell_length_c                   28.249(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.324(6)
_cell_angle_gamma                90
_cell_volume                     6039.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4753
_cell_measurement_theta_min      31.1
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.720
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            39966
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         6.608
_diffrn_reflns_theta_max         68.381
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10959
_reflns_number_gt                9650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+7.2977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10959
_refine_ls_number_parameters     727
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1562
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55277(3) 0.54345(2) 0.38809(2) 0.02213(13) Uani 1 1 d . . . . .
N1 N 0.48256(16) 0.44525(12) 0.40372(7) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.64281(16) 0.48203(12) 0.35084(7) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.61793(16) 0.64175(12) 0.36988(7) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.45717(16) 0.60575(12) 0.42300(7) 0.0254(4) Uani 1 1 d . . . . .
P1 P 0.32356(5) 0.47113(4) 0.52018(2) 0.02730(16) Uani 1 1 d . . . . .
S1 S 0.23890(5) 0.23734(4) 0.46629(2) 0.03541(17) Uani 1 1 d . . . . .
S2 S 0.15296(6) 0.69196(4) 0.51387(2) 0.03887(18) Uani 1 1 d . . . . .
C1 C 0.41698(19) 0.43535(14) 0.43867(8) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.37519(19) 0.35475(14) 0.43826(9) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.4180(2) 0.31556(15) 0.40206(9) 0.0296(5) Uani 1 1 d . . . . .
H1 H 0.4049 0.2616 0.3923 0.036 Uiso 1 1 calc R U . . .
C4 C 0.48547(19) 0.37047(14) 0.38200(9) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.55332(19) 0.35041(14) 0.34807(8) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.62964(19) 0.40280(14) 0.33583(8) 0.0248(5) Uani 1 1 d . . . . .
C7 C 0.7114(2) 0.38082(15) 0.30701(9) 0.0288(5) Uani 1 1 d . . . . .
H2 H 0.7193 0.3304 0.2920 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7746(2) 0.44457(15) 0.30515(9) 0.0295(5) Uani 1 1 d . . . . .
H3 H 0.8364 0.4473 0.2893 0.035 Uiso 1 1 calc R U . . .
C9 C 0.73097(19) 0.50818(14) 0.33175(8) 0.0250(5) Uani 1 1 d . . . . .
C10 C 0.7685(2) 0.58706(15) 0.33302(8) 0.0270(5) Uani 1 1 d . . . . .
C11 C 0.7114(2) 0.64952(14) 0.35036(9) 0.0271(5) Uani 1 1 d . . . . .
C12 C 0.7375(2) 0.73337(15) 0.34638(10) 0.0331(6) Uani 1 1 d . . . . .
H4 H 0.7994 0.7546 0.3356 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6573(2) 0.77585(15) 0.36093(10) 0.0355(6) Uani 1 1 d . . . . .
H5 H 0.6511 0.8327 0.3611 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5833(2) 0.71980(14) 0.37598(9) 0.0298(5) Uani 1 1 d . . . . .
C15 C 0.4921(2) 0.74182(15) 0.39546(9) 0.0306(5) Uani 1 1 d . . . . .
C16 C 0.4344(2) 0.68715(14) 0.41875(9) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.3515(2) 0.70735(15) 0.44662(9) 0.0328(6) Uani 1 1 d . . . . .
H69 H 0.3195 0.7585 0.4484 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3267(2) 0.63939(15) 0.47032(9) 0.0307(5) Uani 1 1 d . . . . .
C19 C 0.39400(19) 0.57674(15) 0.45501(8) 0.0260(5) Uani 1 1 d . . . . .
C20 C 0.38307(19) 0.49626(15) 0.46722(8) 0.0251(5) Uani 1 1 d . . . . .
C21 C 0.2983(2) 0.33080(15) 0.46915(9) 0.0294(5) Uani 1 1 d . . . . .
C22 C 0.2626(2) 0.37651(16) 0.50510(9) 0.0298(5) Uani 1 1 d . . . . .
C23 C 0.1904(2) 0.33359(18) 0.53137(9) 0.0364(6) Uani 1 1 d . . . . .
H6 H 0.1603 0.3556 0.5579 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1694(2) 0.25845(18) 0.51450(10) 0.0380(6) Uani 1 1 d . . . . .
C25 C 0.0978(3) 0.1969(2) 0.53213(13) 0.0506(8) Uani 1 1 d . . . . .
H7 H 0.0992 0.1483 0.5126 0.076 Uiso 1 1 calc R U . . .
H8 H 0.1205 0.1836 0.5653 0.076 Uiso 1 1 calc R U . . .
H9 H 0.0268 0.2184 0.5301 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2463(2) 0.62218(16) 0.50096(9) 0.0328(6) Uani 1 1 d . . . . .
C27 C 0.2297(2) 0.54994(17) 0.52285(9) 0.0324(6) Uani 1 1 d . . . . .
C28 C 0.1445(2) 0.55246(19) 0.55161(10) 0.0388(6) Uani 1 1 d . . . . .
H10 H 0.1246 0.5084 0.5702 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0946(2) 0.6250(2) 0.54960(10) 0.0424(7) Uani 1 1 d . . . . .
C30 C 0.0003(3) 0.6488(2) 0.57384(12) 0.0559(9) Uani 1 1 d . . . . .
H11 H -0.0180 0.7046 0.5659 0.084 Uiso 1 1 calc R U . . .
H12 H -0.0581 0.6136 0.5631 0.084 Uiso 1 1 calc R U . . .
H13 H 0.0156 0.6437 0.6083 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5462(2) 0.26838(14) 0.32596(9) 0.0264(5) Uani 1 1 d . . . . .
C32 C 0.4697(2) 0.25381(14) 0.28825(9) 0.0280(5) Uani 1 1 d . . . . .
C33 C 0.4658(2) 0.17850(15) 0.26620(9) 0.0314(6) Uani 1 1 d . . . . .
H14 H 0.4137 0.1683 0.2409 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5363(2) 0.11816(15) 0.28045(10) 0.0347(6) Uani 1 1 d . . . . .
C35 C 0.6101(2) 0.13327(16) 0.31818(11) 0.0387(6) Uani 1 1 d . . . . .
H15 H 0.6580 0.0921 0.3284 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6162(2) 0.20757(16) 0.34174(10) 0.0348(6) Uani 1 1 d . . . . .
C37 C 0.3942(2) 0.31833(17) 0.27112(11) 0.0400(6) Uani 1 1 d . . . . .
H16 H 0.4078 0.3668 0.2904 0.060 Uiso 1 1 calc R U . . .
H17 H 0.4025 0.3306 0.2378 0.060 Uiso 1 1 calc R U . . .
H18 H 0.3230 0.2998 0.2740 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5311(3) 0.03767(17) 0.25532(12) 0.0467(8) Uani 1 1 d . . . . .
H19 H 0.4744 0.0383 0.2297 0.070 Uiso 1 1 calc R U . . .
H20 H 0.5972 0.0274 0.2418 0.070 Uiso 1 1 calc R U . . .
H21 H 0.5185 -0.0048 0.2781 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6958(3) 0.22063(19) 0.38359(12) 0.0500(8) Uani 1 1 d . . . . .
H22 H 0.7375 0.1718 0.3893 0.075 Uiso 1 1 calc R U . . .
H23 H 0.7414 0.2654 0.3768 0.075 Uiso 1 1 calc R U . . .
H24 H 0.6603 0.2331 0.4119 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8672(2) 0.60308(15) 0.31047(9) 0.0296(5) Uani 1 1 d . . . . .
C41 C 0.8658(2) 0.64505(17) 0.26747(10) 0.0351(6) Uani 1 1 d . . . . .
H25 H 0.8016 0.6657 0.2533 0.042 Uiso 1 1 calc R U . . .
C42 C 0.9559(2) 0.65740(19) 0.24498(11) 0.0431(7) Uani 1 1 d . . . . .
C43 C 1.0480(2) 0.62453(19) 0.26636(13) 0.0465(7) Uani 1 1 d . . . . .
H26 H 1.1099 0.6303 0.2509 0.056 Uiso 1 1 calc R U . . .
C44 C 1.0530(2) 0.58311(18) 0.30995(12) 0.0432(7) Uani 1 1 d . . . . .
C45 C 0.9610(2) 0.57318(17) 0.33091(10) 0.0364(6) Uani 1 1 d . . . . .
H27 H 0.9623 0.5450 0.3602 0.044 Uiso 1 1 calc R U . . .
C46 C 0.9578(3) 0.7046(2) 0.19777(14) 0.0578(9) Uani 1 1 d . . . . .
C47 C 0.9857(6) 0.6468(3) 0.15854(18) 0.114(2) Uani 1 1 d . . . . .
H28 H 1.0530 0.6214 0.1681 0.171 Uiso 1 1 calc R U . . .
H29 H 0.9319 0.6054 0.1536 0.171 Uiso 1 1 calc R U . . .
H30 H 0.9902 0.6768 0.1289 0.171 Uiso 1 1 calc R U . . .
C48 C 1.0405(4) 0.7691(3) 0.2029(2) 0.0898(16) Uani 1 1 d . . . . .
H31 H 1.1078 0.7447 0.2135 0.135 Uiso 1 1 calc R U . . .
H32 H 1.0451 0.7954 0.1721 0.135 Uiso 1 1 calc R U . . .
H33 H 1.0223 0.8089 0.2262 0.135 Uiso 1 1 calc R U . . .
C49 C 0.8552(3) 0.7415(2) 0.18151(13) 0.0629(10) Uani 1 1 d . . . . .
H34 H 0.8017 0.6996 0.1782 0.094 Uiso 1 1 calc R U . . .
H35 H 0.8370 0.7814 0.2049 0.094 Uiso 1 1 calc R U . . .
H36 H 0.8597 0.7679 0.1507 0.094 Uiso 1 1 calc R U . . .
C50 C 1.1568(3) 0.5489(2) 0.33156(19) 0.0699(12) Uani 1 1 d . U . . .
C51 C 1.1525(4) 0.5313(4) 0.3853(3) 0.126(3) Uani 1 1 d . U . . .
H37 H 1.0965 0.4929 0.3895 0.188 Uiso 1 1 calc R U . . .
H38 H 1.2191 0.5086 0.3985 0.188 Uiso 1 1 calc R U . . .
H39 H 1.1391 0.5814 0.4020 0.188 Uiso 1 1 calc R U . . .
C52 C 1.1801(4) 0.4738(4) 0.3032(4) 0.169(4) Uani 1 1 d . U . . .
H40 H 1.1241 0.4346 0.3052 0.254 Uiso 1 1 calc R U . . .
H41 H 1.1850 0.4885 0.2699 0.254 Uiso 1 1 calc R U . . .
H42 H 1.2462 0.4503 0.3164 0.254 Uiso 1 1 calc R U . . .
C53 C 1.2450(3) 0.6087(3) 0.32789(18) 0.0737(12) Uani 1 1 d . U . . .
H43 H 1.2314 0.6573 0.3459 0.110 Uiso 1 1 calc R U . . .
H44 H 1.3108 0.5846 0.3410 0.110 Uiso 1 1 calc R U . . .
H45 H 1.2496 0.6227 0.2945 0.110 Uiso 1 1 calc R U . . .
C54 C 0.4605(2) 0.82923(15) 0.39370(10) 0.0342(6) Uani 1 1 d . . . . .
C55 C 0.4144(3) 0.86154(17) 0.35167(10) 0.0406(7) Uani 1 1 d . . . . .
C56 C 0.3914(3) 0.94399(18) 0.34970(12) 0.0491(8) Uani 1 1 d . . . . .
H46 H 0.3632 0.9664 0.3203 0.059 Uiso 1 1 calc R U . . .
C57 C 0.4079(3) 0.99323(17) 0.38822(12) 0.0465(8) Uani 1 1 d . . . . .
C58 C 0.4484(3) 0.95939(18) 0.43033(13) 0.0507(8) Uani 1 1 d . . . . .
H47 H 0.4576 0.9922 0.4579 0.061 Uiso 1 1 calc R U . . .
C59 C 0.4766(3) 0.87785(18) 0.43388(12) 0.0462(7) Uani 1 1 d . . . . .
C60 C 0.3856(3) 0.8100(2) 0.30888(12) 0.0597(10) Uani 1 1 d . . . . .
H48 H 0.3542 0.8435 0.2829 0.089 Uiso 1 1 calc R U . . .
H49 H 0.4482 0.7840 0.2990 0.089 Uiso 1 1 calc R U . . .
H50 H 0.3357 0.7689 0.3168 0.089 Uiso 1 1 calc R U . . .
C61 C 0.3809(4) 1.08209(19) 0.38547(15) 0.0630(10) Uani 1 1 d . . . . .
H51 H 0.3984 1.1070 0.4166 0.095 Uiso 1 1 calc R U . . .
H52 H 0.4206 1.1081 0.3618 0.095 Uiso 1 1 calc R U . . .
H53 H 0.3062 1.0884 0.3762 0.095 Uiso 1 1 calc R U . . .
C62 C 0.5257(4) 0.8462(2) 0.48072(15) 0.0749(13) Uani 1 1 d . . . . .
H54 H 0.5301 0.8895 0.5043 0.112 Uiso 1 1 calc R U . . .
H55 H 0.4832 0.8023 0.4916 0.112 Uiso 1 1 calc R U . . .
H56 H 0.5958 0.8262 0.4767 0.112 Uiso 1 1 calc R U . . .
C63 C 1.0980(3) 0.5032(2) 0.09030(17) 0.109(2) Uani 1 1 d G . . . .
H57 H 1.0412 0.4935 0.1086 0.130 Uiso 1 1 calc R U . . .
C64 C 1.1974(3) 0.4776(2) 0.10680(13) 0.0939(16) Uani 1 1 d G . . . .
H58 H 1.2085 0.4505 0.1364 0.113 Uiso 1 1 calc R U . . .
C65 C 1.2805(2) 0.4918(2) 0.07995(19) 0.1002(18) Uani 1 1 d G . . . .
H59 H 1.3485 0.4743 0.0912 0.120 Uiso 1 1 calc R U . . .
C66 C 1.2643(4) 0.5315(3) 0.03660(18) 0.139(3) Uani 1 1 d G . . . .
H60 H 1.3211 0.5412 0.0183 0.166 Uiso 1 1 calc R U . . .
C67 C 1.1648(5) 0.5570(3) 0.02011(14) 0.143(3) Uani 1 1 d G . . . .
H61 H 1.1537 0.5842 -0.0095 0.172 Uiso 1 1 calc R U . . .
C68 C 1.0817(4) 0.5429(3) 0.04695(18) 0.113(2) Uani 1 1 d G . . . .
H62 H 1.0138 0.5603 0.0357 0.135 Uiso 1 1 calc R U . . .
C69 C 0.1601(4) 0.8796(3) 0.3768(2) 0.0899(15) Uani 1 1 d . . . . .
H63 H 0.2178 0.8893 0.3995 0.108 Uiso 1 1 calc R U . . .
C70 C 0.1302(4) 0.9375(3) 0.3421(3) 0.1010(18) Uani 1 1 d . . . . .
H64 H 0.1702 0.9851 0.3402 0.121 Uiso 1 1 calc R U . . .
C71 C 0.0432(4) 0.9257(4) 0.3107(2) 0.0967(16) Uani 1 1 d . . . . .
H65 H 0.0225 0.9642 0.2868 0.116 Uiso 1 1 calc R U . . .
C72 C -0.0133(4) 0.8554(3) 0.31523(19) 0.0821(13) Uani 1 1 d . . . . .
H66 H -0.0764 0.8474 0.2957 0.099 Uiso 1 1 calc R U . . .
C73 C 0.0202(4) 0.7978(3) 0.34720(17) 0.0710(11) Uani 1 1 d . . . . .
H67 H -0.0171 0.7487 0.3481 0.085 Uiso 1 1 calc R U . . .
C74 C 0.1062(3) 0.8098(3) 0.37775(16) 0.0697(11) Uani 1 1 d . . . . .
H68 H 0.1287 0.7691 0.3999 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.931(2) . ?
Ni1 N2 1.931(2) . ?
Ni1 N1 1.939(2) . ?
Ni1 N4 1.948(2) . ?
N1 C1 1.369(3) . ?
N1 C4 1.390(3) . ?
N2 C9 1.374(3) . ?
N2 C6 1.391(3) . ?
N3 C11 1.378(3) . ?
N3 C14 1.390(3) . ?
N4 C19 1.361(3) . ?
N4 C16 1.389(3) . ?
P1 C27 1.792(3) . ?
P1 C20 1.793(2) . ?
P1 C22 1.794(3) . ?
S1 C21 1.733(3) . ?
S1 C24 1.735(3) . ?
S2 C29 1.723(3) . ?
S2 C26 1.735(3) . ?
C1 C20 1.391(3) . ?
C1 C2 1.445(3) . ?
C2 C3 1.372(3) . ?
C2 C21 1.437(4) . ?
C3 C4 1.416(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.383(4) . ?
C5 C31 1.500(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.342(4) . ?
C7 H2 0.9500 . ?
C8 C9 1.443(3) . ?
C8 H3 0.9500 . ?
C9 C10 1.398(3) . ?
C10 C11 1.389(4) . ?
C10 C40 1.500(4) . ?
C11 C12 1.442(3) . ?
C12 C13 1.349(4) . ?
C12 H4 0.9500 . ?
C13 C14 1.427(4) . ?
C13 H5 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C16 1.381(4) . ?
C15 C54 1.510(3) . ?
C16 C17 1.426(4) . ?
C17 C18 1.367(4) . ?
C17 H69 0.9500 . ?
C18 C26 1.440(4) . ?
C18 C19 1.449(3) . ?
C19 C20 1.393(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.434(4) . ?
C23 C24 1.357(4) . ?
C23 H6 0.9500 . ?
C24 C25 1.495(4) . ?
C25 H7 0.9800 . ?
C25 H8 0.9800 . ?
C25 H9 0.9800 . ?
C26 C27 1.378(4) . ?
C27 C28 1.426(4) . ?
C28 C29 1.367(4) . ?
C28 H10 0.9500 . ?
C29 C30 1.504(4) . ?
C30 H11 0.9800 . ?
C30 H12 0.9800 . ?
C30 H13 0.9800 . ?
C31 C36 1.402(4) . ?
C31 C32 1.405(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.499(4) . ?
C33 C34 1.389(4) . ?
C33 H14 0.9500 . ?
C34 C35 1.384(4) . ?
C34 C38 1.515(4) . ?
C35 C36 1.403(4) . ?
C35 H15 0.9500 . ?
C36 C39 1.508(4) . ?
C37 H16 0.9800 . ?
C37 H17 0.9800 . ?
C37 H18 0.9800 . ?
C38 H19 0.9800 . ?
C38 H20 0.9800 . ?
C38 H21 0.9800 . ?
C39 H22 0.9800 . ?
C39 H23 0.9800 . ?
C39 H24 0.9800 . ?
C40 C45 1.385(4) . ?
C40 C41 1.400(4) . ?
C41 C42 1.391(4) . ?
C41 H25 0.9500 . ?
C42 C43 1.393(5) . ?
C42 C46 1.550(5) . ?
C43 C44 1.407(5) . ?
C43 H26 0.9500 . ?
C44 C45 1.385(4) . ?
C44 C50 1.529(5) . ?
C45 H27 0.9500 . ?
C46 C49 1.492(6) . ?
C46 C48 1.511(6) . ?
C46 C47 1.535(6) . ?
C47 H28 0.9800 . ?
C47 H29 0.9800 . ?
C47 H30 0.9800 . ?
C48 H31 0.9800 . ?
C48 H32 0.9800 . ?
C48 H33 0.9800 . ?
C49 H34 0.9800 . ?
C49 H35 0.9800 . ?
C49 H36 0.9800 . ?
C50 C53 1.523(6) . ?
C50 C52 1.529(7) . ?
C50 C51 1.553(8) . ?
C51 H37 0.9800 . ?
C51 H38 0.9800 . ?
C51 H39 0.9800 . ?
C52 H40 0.9800 . ?
C52 H41 0.9800 . ?
C52 H42 0.9800 . ?
C53 H43 0.9800 . ?
C53 H44 0.9800 . ?
C53 H45 0.9800 . ?
C54 C55 1.386(4) . ?
C54 C59 1.394(4) . ?
C55 C56 1.404(4) . ?
C55 C60 1.500(5) . ?
C56 C57 1.363(5) . ?
C56 H46 0.9500 . ?
C57 C58 1.375(5) . ?
C57 C61 1.520(4) . ?
C58 C59 1.406(4) . ?
C58 H47 0.9500 . ?
C59 C62 1.508(5) . ?
C60 H48 0.9800 . ?
C60 H49 0.9800 . ?
C60 H50 0.9800 . ?
C61 H51 0.9800 . ?
C61 H52 0.9800 . ?
C61 H53 0.9800 . ?
C62 H54 0.9800 . ?
C62 H55 0.9800 . ?
C62 H56 0.9800 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C63 H57 0.9500 . ?
C64 C65 1.3900 . ?
C64 H58 0.9500 . ?
C65 C66 1.3900 . ?
C65 H59 0.9500 . ?
C66 C67 1.3900 . ?
C66 H60 0.9500 . ?
C67 C68 1.3900 . ?
C67 H61 0.9500 . ?
C68 H62 0.9500 . ?
C69 C74 1.357(7) . ?
C69 C70 1.403(8) . ?
C69 H63 0.9500 . ?
C70 C71 1.378(8) . ?
C70 H64 0.9500 . ?
C71 C72 1.391(7) . ?
C71 H65 0.9500 . ?
C72 C73 1.359(7) . ?
C72 H66 0.9500 . ?
C73 C74 1.356(6) . ?
C73 H67 0.9500 . ?
C74 H68 0.9500 . ?

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 N2 90.25(8) . . ?
N3 Ni1 N1 177.25(9) . . ?
N2 Ni1 N1 89.73(8) . . ?
N3 Ni1 N4 89.75(9) . . ?
N2 Ni1 N4 177.26(9) . . ?
N1 Ni1 N4 90.13(8) . . ?
C1 N1 C4 104.7(2) . . ?
C1 N1 Ni1 126.78(16) . . ?
C4 N1 Ni1 128.46(16) . . ?
C9 N2 C6 105.24(19) . . ?
C9 N2 Ni1 127.45(16) . . ?
C6 N2 Ni1 127.25(16) . . ?
C11 N3 C14 105.4(2) . . ?
C11 N3 Ni1 127.23(16) . . ?
C14 N3 Ni1 127.28(18) . . ?
C19 N4 C16 105.6(2) . . ?
C19 N4 Ni1 126.44(16) . . ?
C16 N4 Ni1 127.88(17) . . ?
C27 P1 C20 101.99(12) . . ?
C27 P1 C22 111.69(13) . . ?
C20 P1 C22 102.64(12) . . ?
C21 S1 C24 92.30(13) . . ?
C29 S2 C26 92.26(14) . . ?
N1 C1 C20 125.4(2) . . ?
N1 C1 C2 111.2(2) . . ?
C20 C1 C2 122.9(2) . . ?
C3 C2 C21 132.0(2) . . ?
C3 C2 C1 105.8(2) . . ?
C21 C2 C1 122.0(2) . . ?
C2 C3 C4 107.3(2) . . ?
C2 C3 H1 126.4 . . ?
C4 C3 H1 126.4 . . ?
N1 C4 C5 124.1(2) . . ?
N1 C4 C3 111.0(2) . . ?
C5 C4 C3 124.6(2) . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 C31 119.2(2) . . ?
C4 C5 C31 119.0(2) . . ?
C5 C6 N2 126.2(2) . . ?
C5 C6 C7 123.9(2) . . ?
N2 C6 C7 109.8(2) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H2 126.2 . . ?
C6 C7 H2 126.2 . . ?
C7 C8 C9 107.0(2) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 125.8(2) . . ?
N2 C9 C8 110.5(2) . . ?
C10 C9 C8 123.5(2) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 C40 121.0(2) . . ?
C9 C10 C40 117.5(2) . . ?
N3 C11 C10 125.7(2) . . ?
N3 C11 C12 109.9(2) . . ?
C10 C11 C12 124.2(2) . . ?
C13 C12 C11 107.0(2) . . ?
C13 C12 H4 126.5 . . ?
C11 C12 H4 126.5 . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 H5 126.2 . . ?
C14 C13 H5 126.2 . . ?
N3 C14 C15 126.0(2) . . ?
N3 C14 C13 110.0(2) . . ?
C15 C14 C13 123.9(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 C54 119.6(2) . . ?
C14 C15 C54 118.4(2) . . ?
C15 C16 N4 124.4(2) . . ?
C15 C16 C17 125.0(2) . . ?
N4 C16 C17 110.2(2) . . ?
C18 C17 C16 107.3(2) . . ?
C18 C17 H69 126.3 . . ?
C16 C17 H69 126.3 . . ?
C17 C18 C26 132.3(2) . . ?
C17 C18 C19 105.9(2) . . ?
C26 C18 C19 121.4(2) . . ?
N4 C19 C20 125.9(2) . . ?
N4 C19 C18 110.8(2) . . ?
C20 C19 C18 122.7(2) . . ?
C1 C20 C19 120.8(2) . . ?
C1 C20 P1 119.72(19) . . ?
C19 C20 P1 119.45(18) . . ?
C22 C21 C2 126.1(2) . . ?
C22 C21 S1 110.64(19) . . ?
C2 C21 S1 123.22(19) . . ?
C21 C22 C23 112.5(2) . . ?
C21 C22 P1 119.3(2) . . ?
C23 C22 P1 127.3(2) . . ?
C24 C23 C22 113.3(2) . . ?
C24 C23 H6 123.3 . . ?
C22 C23 H6 123.3 . . ?
C23 C24 C25 128.6(3) . . ?
C23 C24 S1 111.2(2) . . ?
C25 C24 S1 120.2(2) . . ?
C24 C25 H7 109.5 . . ?
C24 C25 H8 109.5 . . ?
H7 C25 H8 109.5 . . ?
C24 C25 H9 109.5 . . ?
H7 C25 H9 109.5 . . ?
H8 C25 H9 109.5 . . ?
C27 C26 C18 126.4(2) . . ?
C27 C26 S2 110.5(2) . . ?
C18 C26 S2 123.1(2) . . ?
C26 C27 C28 112.9(2) . . ?
C26 C27 P1 119.1(2) . . ?
C28 C27 P1 127.2(2) . . ?
C29 C28 C27 112.8(3) . . ?
C29 C28 H10 123.6 . . ?
C27 C28 H10 123.6 . . ?
C28 C29 C30 127.7(3) . . ?
C28 C29 S2 111.5(2) . . ?
C30 C29 S2 120.8(2) . . ?
C29 C30 H11 109.5 . . ?
C29 C30 H12 109.5 . . ?
H11 C30 H12 109.5 . . ?
C29 C30 H13 109.5 . . ?
H11 C30 H13 109.5 . . ?
H12 C30 H13 109.5 . . ?
C36 C31 C32 120.2(2) . . ?
C36 C31 C5 120.8(2) . . ?
C32 C31 C5 119.0(2) . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 C37 120.2(2) . . ?
C31 C32 C37 120.7(2) . . ?
C34 C33 C32 121.6(3) . . ?
C34 C33 H14 119.2 . . ?
C32 C33 H14 119.2 . . ?
C35 C34 C33 118.5(2) . . ?
C35 C34 C38 121.3(3) . . ?
C33 C34 C38 120.3(3) . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 H15 119.0 . . ?
C36 C35 H15 119.0 . . ?
C31 C36 C35 118.6(3) . . ?
C31 C36 C39 121.1(2) . . ?
C35 C36 C39 120.2(3) . . ?
C32 C37 H16 109.5 . . ?
C32 C37 H17 109.5 . . ?
H16 C37 H17 109.5 . . ?
C32 C37 H18 109.5 . . ?
H16 C37 H18 109.5 . . ?
H17 C37 H18 109.5 . . ?
C34 C38 H19 109.5 . . ?
C34 C38 H20 109.5 . . ?
H19 C38 H20 109.5 . . ?
C34 C38 H21 109.5 . . ?
H19 C38 H21 109.5 . . ?
H20 C38 H21 109.5 . . ?
C36 C39 H22 109.5 . . ?
C36 C39 H23 109.5 . . ?
H22 C39 H23 109.5 . . ?
C36 C39 H24 109.5 . . ?
H22 C39 H24 109.5 . . ?
H23 C39 H24 109.5 . . ?
C45 C40 C41 118.8(2) . . ?
C45 C40 C10 120.2(2) . . ?
C41 C40 C10 121.0(2) . . ?
C42 C41 C40 121.8(3) . . ?
C42 C41 H25 119.1 . . ?
C40 C41 H25 119.1 . . ?
C41 C42 C43 117.3(3) . . ?
C41 C42 C46 123.2(3) . . ?
C43 C42 C46 119.4(3) . . ?
C42 C43 C44 122.7(3) . . ?
C42 C43 H26 118.7 . . ?
C44 C43 H26 118.7 . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C50 122.6(3) . . ?
C43 C44 C50 120.0(3) . . ?
C44 C45 C40 122.0(3) . . ?
C44 C45 H27 119.0 . . ?
C40 C45 H27 119.0 . . ?
C49 C46 C48 109.6(4) . . ?
C49 C46 C47 107.3(4) . . ?
C48 C46 C47 107.6(4) . . ?
C49 C46 C42 112.9(3) . . ?
C48 C46 C42 110.2(3) . . ?
C47 C46 C42 109.1(3) . . ?
C46 C47 H28 109.5 . . ?
C46 C47 H29 109.5 . . ?
H28 C47 H29 109.5 . . ?
C46 C47 H30 109.5 . . ?
H28 C47 H30 109.5 . . ?
H29 C47 H30 109.5 . . ?
C46 C48 H31 109.5 . . ?
C46 C48 H32 109.5 . . ?
H31 C48 H32 109.5 . . ?
C46 C48 H33 109.5 . . ?
H31 C48 H33 109.5 . . ?
H32 C48 H33 109.5 . . ?
C46 C49 H34 109.5 . . ?
C46 C49 H35 109.5 . . ?
H34 C49 H35 109.5 . . ?
C46 C49 H36 109.5 . . ?
H34 C49 H36 109.5 . . ?
H35 C49 H36 109.5 . . ?
C53 C50 C52 108.3(5) . . ?
C53 C50 C44 111.2(3) . . ?
C52 C50 C44 107.6(4) . . ?
C53 C50 C51 106.5(4) . . ?
C52 C50 C51 112.6(6) . . ?
C44 C50 C51 110.6(4) . . ?
C50 C51 H37 109.5 . . ?
C50 C51 H38 109.5 . . ?
H37 C51 H38 109.5 . . ?
C50 C51 H39 109.5 . . ?
H37 C51 H39 109.5 . . ?
H38 C51 H39 109.5 . . ?
C50 C52 H40 109.5 . . ?
C50 C52 H41 109.5 . . ?
H40 C52 H41 109.5 . . ?
C50 C52 H42 109.5 . . ?
H40 C52 H42 109.5 . . ?
H41 C52 H42 109.5 . . ?
C50 C53 H43 109.5 . . ?
C50 C53 H44 109.5 . . ?
H43 C53 H44 109.5 . . ?
C50 C53 H45 109.5 . . ?
H43 C53 H45 109.5 . . ?
H44 C53 H45 109.5 . . ?
C55 C54 C59 119.5(2) . . ?
C55 C54 C15 119.7(2) . . ?
C59 C54 C15 120.9(2) . . ?
C54 C55 C56 119.0(3) . . ?
C54 C55 C60 121.5(3) . . ?
C56 C55 C60 119.4(3) . . ?
C57 C56 C55 122.6(3) . . ?
C57 C56 H46 118.7 . . ?
C55 C56 H46 118.7 . . ?
C56 C57 C58 117.6(3) . . ?
C56 C57 C61 121.7(3) . . ?
C58 C57 C61 120.7(3) . . ?
C57 C58 C59 122.2(3) . . ?
C57 C58 H47 118.9 . . ?
C59 C58 H47 118.9 . . ?
C54 C59 C58 119.0(3) . . ?
C54 C59 C62 122.0(3) . . ?
C58 C59 C62 119.0(3) . . ?
C55 C60 H48 109.5 . . ?
C55 C60 H49 109.5 . . ?
H48 C60 H49 109.5 . . ?
C55 C60 H50 109.5 . . ?
H48 C60 H50 109.5 . . ?
H49 C60 H50 109.5 . . ?
C57 C61 H51 109.5 . . ?
C57 C61 H52 109.5 . . ?
H51 C61 H52 109.5 . . ?
C57 C61 H53 109.5 . . ?
H51 C61 H53 109.5 . . ?
H52 C61 H53 109.5 . . ?
C59 C62 H54 109.5 . . ?
C59 C62 H55 109.5 . . ?
H54 C62 H55 109.5 . . ?
C59 C62 H56 109.5 . . ?
H54 C62 H56 109.5 . . ?
H55 C62 H56 109.5 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 H57 120.0 . . ?
C68 C63 H57 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H58 120.0 . . ?
C65 C64 H58 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H59 120.0 . . ?
C66 C65 H59 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H60 120.0 . . ?
C65 C66 H60 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H61 120.0 . . ?
C68 C67 H61 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H62 120.0 . . ?
C63 C68 H62 120.0 . . ?
C74 C69 C70 119.5(5) . . ?
C74 C69 H63 120.2 . . ?
C70 C69 H63 120.2 . . ?
C71 C70 C69 120.5(5) . . ?
C71 C70 H64 119.7 . . ?
C69 C70 H64 119.7 . . ?
C70 C71 C72 117.5(6) . . ?
C70 C71 H65 121.2 . . ?
C72 C71 H65 121.2 . . ?
C73 C72 C71 121.1(5) . . ?
C73 C72 H66 119.4 . . ?
C71 C72 H66 119.4 . . ?
C74 C73 C72 120.7(4) . . ?
C74 C73 H67 119.6 . . ?
C72 C73 H67 119.6 . . ?
C73 C74 C69 120.3(5) . . ?
C73 C74 H68 119.9 . . ?
C69 C74 H68 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -174.1(2) . . . . ?
Ni1 N1 C1 C20 4.9(3) . . . . ?
C4 N1 C1 C2 -1.9(3) . . . . ?
Ni1 N1 C1 C2 177.08(16) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C20 C1 C2 C3 172.8(2) . . . . ?
N1 C1 C2 C21 -175.3(2) . . . . ?
C20 C1 C2 C21 -2.9(4) . . . . ?
C21 C2 C3 C4 176.3(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 N1 C4 C5 -171.7(2) . . . . ?
Ni1 N1 C4 C5 9.4(4) . . . . ?
C1 N1 C4 C3 2.7(3) . . . . ?
Ni1 N1 C4 C3 -176.23(17) . . . . ?
C2 C3 C4 N1 -2.6(3) . . . . ?
C2 C3 C4 C5 171.8(2) . . . . ?
N1 C4 C5 C6 5.0(4) . . . . ?
C3 C4 C5 C6 -168.7(2) . . . . ?
N1 C4 C5 C31 -177.9(2) . . . . ?
C3 C4 C5 C31 8.5(4) . . . . ?
C4 C5 C6 N2 -6.9(4) . . . . ?
C31 C5 C6 N2 175.9(2) . . . . ?
C4 C5 C6 C7 169.8(2) . . . . ?
C31 C5 C6 C7 -7.4(4) . . . . ?
C9 N2 C6 C5 176.9(2) . . . . ?
Ni1 N2 C6 C5 -5.6(4) . . . . ?
C9 N2 C6 C7 -0.1(3) . . . . ?
Ni1 N2 C6 C7 177.32(16) . . . . ?
C5 C6 C7 C8 -175.9(2) . . . . ?
N2 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C6 N2 C9 C10 172.7(2) . . . . ?
Ni1 N2 C9 C10 -4.8(4) . . . . ?
C6 N2 C9 C8 -0.9(3) . . . . ?
Ni1 N2 C9 C8 -178.38(16) . . . . ?
C7 C8 C9 N2 1.7(3) . . . . ?
C7 C8 C9 C10 -172.0(2) . . . . ?
N2 C9 C10 C11 -6.7(4) . . . . ?
C8 C9 C10 C11 166.1(2) . . . . ?
N2 C9 C10 C40 179.3(2) . . . . ?
C8 C9 C10 C40 -7.9(4) . . . . ?
C14 N3 C11 C10 -172.0(2) . . . . ?
Ni1 N3 C11 C10 11.1(4) . . . . ?
C14 N3 C11 C12 2.7(3) . . . . ?
Ni1 N3 C11 C12 -174.23(17) . . . . ?
C9 C10 C11 N3 3.5(4) . . . . ?
C40 C10 C11 N3 177.2(2) . . . . ?
C9 C10 C11 C12 -170.5(2) . . . . ?
C40 C10 C11 C12 3.3(4) . . . . ?
N3 C11 C12 C13 -3.4(3) . . . . ?
C10 C11 C12 C13 171.4(3) . . . . ?
C11 C12 C13 C14 2.5(3) . . . . ?
C11 N3 C14 C15 -178.9(3) . . . . ?
Ni1 N3 C14 C15 -2.0(4) . . . . ?
C11 N3 C14 C13 -1.1(3) . . . . ?
Ni1 N3 C14 C13 175.79(18) . . . . ?
C12 C13 C14 N3 -0.9(3) . . . . ?
C12 C13 C14 C15 176.9(3) . . . . ?
N3 C14 C15 C16 11.6(4) . . . . ?
C13 C14 C15 C16 -165.8(3) . . . . ?
N3 C14 C15 C54 -172.6(2) . . . . ?
C13 C14 C15 C54 10.0(4) . . . . ?
C14 C15 C16 N4 -3.5(4) . . . . ?
C54 C15 C16 N4 -179.2(2) . . . . ?
C14 C15 C16 C17 168.4(3) . . . . ?
C54 C15 C16 C17 -7.4(4) . . . . ?
C19 N4 C16 C15 169.5(2) . . . . ?
Ni1 N4 C16 C15 -13.9(4) . . . . ?
C19 N4 C16 C17 -3.4(3) . . . . ?
Ni1 N4 C16 C17 173.21(18) . . . . ?
C15 C16 C17 C18 -169.5(3) . . . . ?
N4 C16 C17 C18 3.4(3) . . . . ?
C16 C17 C18 C26 -175.7(3) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C16 N4 C19 C20 173.8(2) . . . . ?
Ni1 N4 C19 C20 -2.8(4) . . . . ?
C16 N4 C19 C18 2.2(3) . . . . ?
Ni1 N4 C19 C18 -174.45(17) . . . . ?
C17 C18 C19 N4 -0.2(3) . . . . ?
C26 C18 C19 N4 174.5(2) . . . . ?
C17 C18 C19 C20 -172.1(2) . . . . ?
C26 C18 C19 C20 2.5(4) . . . . ?
N1 C1 C20 C19 15.4(4) . . . . ?
C2 C1 C20 C19 -155.9(2) . . . . ?
N1 C1 C20 P1 -165.08(19) . . . . ?
C2 C1 C20 P1 23.6(3) . . . . ?
N4 C19 C20 C1 -16.5(4) . . . . ?
C18 C19 C20 C1 154.2(2) . . . . ?
N4 C19 C20 P1 164.0(2) . . . . ?
C18 C19 C20 P1 -25.4(3) . . . . ?
C27 P1 C20 C1 -146.1(2) . . . . ?
C22 P1 C20 C1 -30.3(2) . . . . ?
C27 P1 C20 C19 33.4(2) . . . . ?
C22 P1 C20 C19 149.2(2) . . . . ?
C3 C2 C21 C22 179.1(3) . . . . ?
C1 C2 C21 C22 -6.5(4) . . . . ?
C3 C2 C21 S1 0.2(4) . . . . ?
C1 C2 C21 S1 174.61(19) . . . . ?
C24 S1 C21 C22 -1.8(2) . . . . ?
C24 S1 C21 C2 177.2(2) . . . . ?
C2 C21 C22 C23 -176.4(2) . . . . ?
S1 C21 C22 C23 2.6(3) . . . . ?
C2 C21 C22 P1 -6.5(4) . . . . ?
S1 C21 C22 P1 172.44(13) . . . . ?
C27 P1 C22 C21 130.5(2) . . . . ?
C20 P1 C22 C21 21.9(2) . . . . ?
C27 P1 C22 C23 -61.3(3) . . . . ?
C20 P1 C22 C23 -169.9(2) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
P1 C22 C23 C24 -171.1(2) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
C22 C23 C24 S1 0.8(3) . . . . ?
C21 S1 C24 C23 0.5(2) . . . . ?
C21 S1 C24 C25 -179.4(3) . . . . ?
C17 C18 C26 C27 180.0(3) . . . . ?
C19 C18 C26 C27 6.9(4) . . . . ?
C17 C18 C26 S2 1.9(5) . . . . ?
C19 C18 C26 S2 -171.2(2) . . . . ?
C29 S2 C26 C27 1.5(2) . . . . ?
C29 S2 C26 C18 179.8(2) . . . . ?
C18 C26 C27 C28 179.1(3) . . . . ?
S2 C26 C27 C28 -2.6(3) . . . . ?
C18 C26 C27 P1 8.2(4) . . . . ?
S2 C26 C27 P1 -173.50(15) . . . . ?
C20 P1 C27 C26 -24.9(3) . . . . ?
C22 P1 C27 C26 -133.9(2) . . . . ?
C20 P1 C27 C28 165.7(3) . . . . ?
C22 P1 C27 C28 56.7(3) . . . . ?
C26 C27 C28 C29 2.8(4) . . . . ?
P1 C27 C28 C29 172.8(2) . . . . ?
C27 C28 C29 C30 178.0(3) . . . . ?
C27 C28 C29 S2 -1.6(4) . . . . ?
C26 S2 C29 C28 0.1(3) . . . . ?
C26 S2 C29 C30 -179.6(3) . . . . ?
C6 C5 C31 C36 77.1(3) . . . . ?
C4 C5 C31 C36 -100.2(3) . . . . ?
C6 C5 C31 C32 -101.3(3) . . . . ?
C4 C5 C31 C32 81.4(3) . . . . ?
C36 C31 C32 C33 -1.2(4) . . . . ?
C5 C31 C32 C33 177.2(2) . . . . ?
C36 C31 C32 C37 179.9(3) . . . . ?
C5 C31 C32 C37 -1.7(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C37 C32 C33 C34 178.3(2) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C32 C33 C34 C38 -179.0(3) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C38 C34 C35 C36 179.8(3) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
C5 C31 C36 C35 -176.5(2) . . . . ?
C32 C31 C36 C39 -177.2(3) . . . . ?
C5 C31 C36 C39 4.4(4) . . . . ?
C34 C35 C36 C31 -0.9(4) . . . . ?
C34 C35 C36 C39 178.2(3) . . . . ?
C11 C10 C40 C45 116.8(3) . . . . ?
C9 C10 C40 C45 -69.2(3) . . . . ?
C11 C10 C40 C41 -66.2(3) . . . . ?
C9 C10 C40 C41 107.8(3) . . . . ?
C45 C40 C41 C42 -0.1(4) . . . . ?
C10 C40 C41 C42 -177.1(3) . . . . ?
C40 C41 C42 C43 1.5(4) . . . . ?
C40 C41 C42 C46 -179.1(3) . . . . ?
C41 C42 C43 C44 -2.6(5) . . . . ?
C46 C42 C43 C44 178.0(3) . . . . ?
C42 C43 C44 C45 2.2(5) . . . . ?
C42 C43 C44 C50 -179.7(3) . . . . ?
C43 C44 C45 C40 -0.6(4) . . . . ?
C50 C44 C45 C40 -178.7(3) . . . . ?
C41 C40 C45 C44 -0.4(4) . . . . ?
C10 C40 C45 C44 176.6(2) . . . . ?
C41 C42 C46 C49 5.3(5) . . . . ?
C43 C42 C46 C49 -175.3(3) . . . . ?
C41 C42 C46 C48 128.2(4) . . . . ?
C43 C42 C46 C48 -52.5(5) . . . . ?
C41 C42 C46 C47 -113.9(5) . . . . ?
C43 C42 C46 C47 65.5(5) . . . . ?
C45 C44 C50 C53 -138.5(4) . . . . ?
C43 C44 C50 C53 43.5(5) . . . . ?
C45 C44 C50 C52 103.1(6) . . . . ?
C43 C44 C50 C52 -75.0(6) . . . . ?
C45 C44 C50 C51 -20.3(5) . . . . ?
C43 C44 C50 C51 161.6(4) . . . . ?
C16 C15 C54 C55 -106.3(3) . . . . ?
C14 C15 C54 C55 77.9(4) . . . . ?
C16 C15 C54 C59 73.4(4) . . . . ?
C14 C15 C54 C59 -102.5(3) . . . . ?
C59 C54 C55 C56 4.3(5) . . . . ?
C15 C54 C55 C56 -176.0(3) . . . . ?
C59 C54 C55 C60 -173.8(3) . . . . ?
C15 C54 C55 C60 5.9(5) . . . . ?
C54 C55 C56 C57 -3.3(5) . . . . ?
C60 C55 C56 C57 174.8(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C55 C56 C57 C61 -179.0(3) . . . . ?
C56 C57 C58 C59 2.7(6) . . . . ?
C61 C57 C58 C59 -178.4(4) . . . . ?
C55 C54 C59 C58 -2.0(5) . . . . ?
C15 C54 C59 C58 178.4(3) . . . . ?
C55 C54 C59 C62 179.6(4) . . . . ?
C15 C54 C59 C62 -0.1(5) . . . . ?
C57 C58 C59 C54 -1.7(6) . . . . ?
C57 C58 C59 C62 176.8(4) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C74 C69 C70 C71 3.6(9) . . . . ?
C69 C70 C71 C72 0.6(9) . . . . ?
C70 C71 C72 C73 -4.6(9) . . . . ?
C71 C72 C73 C74 4.4(8) . . . . ?
C72 C73 C74 C69 0.0(7) . . . . ?
C70 C69 C74 C73 -3.9(8) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_1224kf
_database_code_depnum_ccdc_archive 'CCDC 1572125'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H57 N4 Ni O5 P S2, 5(C Cl4)'
_chemical_formula_sum            'C73 H57 Cl20 N4 Ni O5 P S2'
_chemical_formula_weight         1933.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5544(7)
_cell_length_b                   16.0580(5)
_cell_length_c                   19.2527(17)
_cell_angle_alpha                80.1620(10)
_cell_angle_beta                 86.521(12)
_cell_angle_gamma                67.319(8)
_cell_volume                     4090.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3711
_cell_measurement_theta_min      28.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.441
_shelx_estimated_absorpt_T_min   0.304
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            53158
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.593
_diffrn_reflns_theta_max         68.530
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             14460
_reflns_number_gt                12426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+3.3123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14460
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49165(3) 0.71257(3) 0.27879(2) 0.01223(11) Uani 1 1 d . . . . .
N1 N 0.62140(15) 0.70042(14) 0.30772(11) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.43467(15) 0.76269(14) 0.36308(11) 0.0136(4) Uani 1 1 d . . . . .
N3 N 0.36250(15) 0.72413(14) 0.24972(11) 0.0140(4) Uani 1 1 d . . . . .
N4 N 0.54824(15) 0.66656(14) 0.19313(11) 0.0138(4) Uani 1 1 d . . . . .
P1 P 0.84745(5) 0.53920(4) 0.19456(3) 0.01360(14) Uani 1 1 d . . . . .
O1 O 0.86759(14) 0.44016(12) 0.20365(9) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.98807(14) 0.58753(13) 0.41805(10) 0.0241(4) Uani 1 1 d . . . . .
O3 O 0.99164(14) 0.71299(13) 0.32487(10) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.74775(14) 0.58730(13) -0.06259(9) 0.0222(4) Uani 1 1 d . . . . .
O5 O 0.69549(14) 0.74433(13) -0.03850(10) 0.0221(4) Uani 1 1 d . . . . .
S1 S 0.99080(4) 0.62296(4) 0.34474(3) 0.01619(14) Uani 1 1 d . . . . .
S2 S 0.75964(5) 0.64945(4) -0.02179(3) 0.01500(14) Uani 1 1 d . . . . .
C1 C 0.71156(18) 0.65314(16) 0.27991(13) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.79157(18) 0.66096(16) 0.31557(13) 0.0135(5) Uani 1 1 d . . . . .
C3 C 0.74941(19) 0.71522(17) 0.36470(13) 0.0156(5) Uani 1 1 d . . . . .
H1 H 0.7829 0.7347 0.3955 0.019 Uiso 1 1 calc R U . . .
C4 C 0.64444(19) 0.73754(17) 0.36122(13) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.57781(19) 0.78268(16) 0.40914(13) 0.0144(5) Uani 1 1 d . . . . .
C6 C 0.47917(19) 0.79103(16) 0.41054(13) 0.0145(5) Uani 1 1 d . . . . .
C7 C 0.41184(19) 0.82467(17) 0.46540(14) 0.0167(5) Uani 1 1 d . . . . .
H2 H 0.4253 0.8481 0.5040 0.020 Uiso 1 1 calc R U . . .
C8 C 0.32576(19) 0.81727(17) 0.45249(13) 0.0171(5) Uani 1 1 d . . . . .
H3 H 0.2670 0.8344 0.4801 0.020 Uiso 1 1 calc R U . . .
C9 C 0.34003(19) 0.77839(16) 0.38886(13) 0.0150(5) Uani 1 1 d . . . . .
C10 C 0.26600(19) 0.76235(17) 0.35735(13) 0.0151(5) Uani 1 1 d . . . . .
C11 C 0.27777(19) 0.73831(17) 0.29055(13) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.20004(19) 0.73220(18) 0.25197(14) 0.0184(5) Uani 1 1 d . . . . .
H4 H 0.1359 0.7370 0.2691 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2352(2) 0.71829(19) 0.18682(14) 0.0204(6) Uani 1 1 d . . . . .
H5 H 0.1999 0.7130 0.1490 0.024 Uiso 1 1 calc R U . . .
C14 C 0.33574(19) 0.71293(17) 0.18536(13) 0.0159(5) Uani 1 1 d . . . . .
C15 C 0.39746(19) 0.69581(17) 0.12703(13) 0.0157(5) Uani 1 1 d . . . . .
C16 C 0.49831(19) 0.67436(17) 0.13150(13) 0.0146(5) Uani 1 1 d . . . . .
C17 C 0.56658(19) 0.65003(17) 0.07510(13) 0.0151(5) Uani 1 1 d . . . . .
H6 H 0.5503 0.6529 0.0275 0.018 Uiso 1 1 calc R U . . .
C18 C 0.65998(19) 0.62181(16) 0.10288(13) 0.0146(5) Uani 1 1 d . . . . .
C19 C 0.64643(19) 0.63024(16) 0.17672(13) 0.0137(5) Uani 1 1 d . . . . .
C20 C 0.72656(18) 0.61222(17) 0.22058(13) 0.0141(5) Uani 1 1 d . . . . .
C21 C 0.89355(18) 0.61577(17) 0.29704(13) 0.0143(5) Uani 1 1 d . . . . .
C22 C 0.93098(19) 0.56080(17) 0.24787(13) 0.0153(5) Uani 1 1 d . . . . .
C23 C 1.04068(19) 0.51312(18) 0.25205(13) 0.0179(5) Uani 1 1 d . . . . .
C24 C 1.0840(2) 0.54314(19) 0.30048(14) 0.0195(6) Uani 1 1 d . . . . .
C25 C 1.1848(2) 0.5108(2) 0.31169(14) 0.0245(6) Uani 1 1 d . . . . .
H7 H 1.2121 0.5335 0.3442 0.029 Uiso 1 1 calc R U . . .
C26 C 1.2458(2) 0.4435(2) 0.27381(15) 0.0288(7) Uani 1 1 d . . . . .
H8 H 1.3160 0.4206 0.2797 0.035 Uiso 1 1 calc R U . . .
C27 C 1.2047(2) 0.4094(2) 0.22742(15) 0.0294(7) Uani 1 1 d . . . . .
H9 H 1.2470 0.3623 0.2028 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1015(2) 0.44384(19) 0.21665(14) 0.0232(6) Uani 1 1 d . . . . .
H10 H 1.0737 0.4199 0.1854 0.028 Uiso 1 1 calc R U . . .
C29 C 0.75423(19) 0.61028(17) 0.07006(13) 0.0148(5) Uani 1 1 d . . . . .
C30 C 0.84370(19) 0.58712(17) 0.10133(13) 0.0152(5) Uani 1 1 d . . . . .
C31 C 0.92020(19) 0.60185(17) 0.05267(13) 0.0154(5) Uani 1 1 d . . . . .
C32 C 0.88487(19) 0.63632(17) -0.01675(13) 0.0157(5) Uani 1 1 d . . . . .
C33 C 0.9406(2) 0.65939(18) -0.07107(14) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.9136 0.6834 -0.1173 0.023 Uiso 1 1 calc R U . . .
C34 C 1.0381(2) 0.64634(19) -0.05611(15) 0.0226(6) Uani 1 1 d . . . . .
H12 H 1.0795 0.6600 -0.0926 0.027 Uiso 1 1 calc R U . . .
C35 C 1.0747(2) 0.61343(19) 0.01212(16) 0.0236(6) Uani 1 1 d . . . . .
H13 H 1.1409 0.6059 0.0219 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0169(2) 0.59118(18) 0.06651(15) 0.0205(6) Uani 1 1 d . . . . .
H14 H 1.0434 0.5688 0.1129 0.025 Uiso 1 1 calc R U . . .
C37 C 0.61576(18) 0.81637(17) 0.46475(13) 0.0153(5) Uani 1 1 d . . . . .
C38 C 0.6623(2) 0.75617(18) 0.52537(14) 0.0191(6) Uani 1 1 d . . . . .
C39 C 0.6994(2) 0.7890(2) 0.57525(14) 0.0226(6) Uani 1 1 d . . . . .
H15 H 0.7304 0.7489 0.6168 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6922(2) 0.8790(2) 0.56546(15) 0.0227(6) Uani 1 1 d . . . . .
C41 C 0.6464(2) 0.93662(19) 0.50493(15) 0.0223(6) Uani 1 1 d . . . . .
H16 H 0.6413 0.9983 0.4980 0.027 Uiso 1 1 calc R U . . .
C42 C 0.60759(19) 0.90770(18) 0.45398(14) 0.0184(5) Uani 1 1 d . . . . .
C43 C 0.6743(2) 0.65738(19) 0.53671(15) 0.0280(7) Uani 1 1 d . . . . .
H17 H 0.6442 0.6458 0.4970 0.042 Uiso 1 1 calc R U . . .
H18 H 0.7452 0.6182 0.5400 0.042 Uiso 1 1 calc R U . . .
H19 H 0.6411 0.6438 0.5805 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7338(2) 0.9127(2) 0.61983(17) 0.0328(7) Uani 1 1 d . . . . .
H20 H 0.7632 0.8627 0.6588 0.049 Uiso 1 1 calc R U . . .
H21 H 0.7849 0.9343 0.5982 0.049 Uiso 1 1 calc R U . . .
H22 H 0.6800 0.9631 0.6378 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5598(2) 0.97219(19) 0.38779(15) 0.0237(6) Uani 1 1 d . . . . .
H23 H 0.5368 0.9401 0.3581 0.036 Uiso 1 1 calc R U . . .
H24 H 0.5029 1.0246 0.4005 0.036 Uiso 1 1 calc R U . . .
H25 H 0.6085 0.9937 0.3618 0.036 Uiso 1 1 calc R U . . .
C46 C 0.16908(19) 0.78054(17) 0.39463(13) 0.0161(5) Uani 1 1 d . . . . .
C47 C 0.16239(19) 0.72451(18) 0.45661(14) 0.0183(5) Uani 1 1 d . . . . .
H26 H 0.2197 0.6729 0.4742 0.022 Uiso 1 1 calc R U . . .
C48 C 0.0732(2) 0.74254(18) 0.49340(14) 0.0179(5) Uani 1 1 d . . . . .
C49 C -0.0084(2) 0.81970(19) 0.46636(14) 0.0196(6) Uani 1 1 d . . . . .
H27 H -0.0696 0.8335 0.4911 0.024 Uiso 1 1 calc R U . . .
C50 C -0.00417(19) 0.87778(17) 0.40438(14) 0.0183(5) Uani 1 1 d . . . . .
C51 C 0.08520(19) 0.85710(17) 0.36871(14) 0.0176(5) Uani 1 1 d . . . . .
H28 H 0.0897 0.8952 0.3262 0.021 Uiso 1 1 calc R U . . .
C52 C 0.0680(2) 0.68319(19) 0.56454(14) 0.0230(6) Uani 1 1 d . . . . .
C53 C 0.1362(2) 0.5830(2) 0.56492(17) 0.0320(7) Uani 1 1 d . . . . .
H29 H 0.2047 0.5784 0.5554 0.048 Uiso 1 1 calc R U . . .
H30 H 0.1333 0.5474 0.6112 0.048 Uiso 1 1 calc R U . . .
H31 H 0.1142 0.5589 0.5284 0.048 Uiso 1 1 calc R U . . .
C54 C 0.1006(3) 0.7208(2) 0.62256(16) 0.0433(9) Uani 1 1 d . . . . .
H32 H 0.0567 0.7850 0.6221 0.065 Uiso 1 1 calc R U . . .
H33 H 0.0966 0.6852 0.6685 0.065 Uiso 1 1 calc R U . . .
H34 H 0.1693 0.7162 0.6141 0.065 Uiso 1 1 calc R U . . .
C55 C -0.0372(2) 0.6850(3) 0.57968(19) 0.0420(9) Uani 1 1 d . . . . .
H35 H -0.0838 0.7482 0.5800 0.063 Uiso 1 1 calc R U . . .
H36 H -0.0572 0.6598 0.5430 0.063 Uiso 1 1 calc R U . . .
H37 H -0.0380 0.6483 0.6257 0.063 Uiso 1 1 calc R U . . .
C56 C -0.0978(2) 0.96080(19) 0.37681(15) 0.0236(6) Uani 1 1 d . . . . .
C57 C -0.1407(2) 1.0207(2) 0.43407(18) 0.0335(7) Uani 1 1 d . . . . .
H38 H -0.0913 1.0429 0.4472 0.050 Uiso 1 1 calc R U . . .
H39 H -0.2009 1.0729 0.4161 0.050 Uiso 1 1 calc R U . . .
H40 H -0.1575 0.9847 0.4756 0.050 Uiso 1 1 calc R U . . .
C58 C -0.1752(2) 0.9261(2) 0.35628(17) 0.0306(7) Uani 1 1 d . . . . .
H41 H -0.1477 0.8878 0.3197 0.046 Uiso 1 1 calc R U . . .
H42 H -0.1920 0.8900 0.3978 0.046 Uiso 1 1 calc R U . . .
H43 H -0.2353 0.9783 0.3383 0.046 Uiso 1 1 calc R U . . .
C59 C -0.0767(2) 1.0200(2) 0.31143(18) 0.0357(8) Uani 1 1 d . . . . .
H44 H -0.0491 0.9827 0.2742 0.054 Uiso 1 1 calc R U . . .
H45 H -0.1388 1.0707 0.2947 0.054 Uiso 1 1 calc R U . . .
H46 H -0.0287 1.0445 0.3236 0.054 Uiso 1 1 calc R U . . .
C60 C 0.35508(18) 0.69642(18) 0.05750(13) 0.0162(5) Uani 1 1 d . . . . .
C61 C 0.3597(2) 0.6148(2) 0.03794(15) 0.0219(6) Uani 1 1 d . . . . .
C62 C 0.3236(2) 0.6180(2) -0.02847(15) 0.0258(6) Uani 1 1 d . . . . .
H47 H 0.3264 0.5629 -0.0421 0.031 Uiso 1 1 calc R U . . .
C63 C 0.2836(2) 0.6992(2) -0.07514(15) 0.0269(6) Uani 1 1 d . . . . .
C64 C 0.2784(2) 0.7794(2) -0.05361(15) 0.0265(6) Uani 1 1 d . . . . .
H48 H 0.2503 0.8356 -0.0848 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3129(2) 0.77973(19) 0.01188(14) 0.0210(6) Uani 1 1 d . . . . .
C66 C 0.4031(2) 0.5248(2) 0.08654(18) 0.0317(7) Uani 1 1 d . . . . .
H49 H 0.4247 0.5347 0.1306 0.048 Uiso 1 1 calc R U . . .
H50 H 0.3524 0.4982 0.0968 0.048 Uiso 1 1 calc R U . . .
H51 H 0.4603 0.4829 0.0639 0.048 Uiso 1 1 calc R U . . .
C67 C 0.2490(3) 0.7010(3) -0.14805(16) 0.0407(9) Uani 1 1 d . . . . .
H52 H 0.2232 0.7640 -0.1731 0.061 Uiso 1 1 calc R U . . .
H53 H 0.3051 0.6633 -0.1742 0.061 Uiso 1 1 calc R U . . .
H54 H 0.1962 0.6767 -0.1441 0.061 Uiso 1 1 calc R U . . .
C68 C 0.3072(3) 0.8675(2) 0.03350(16) 0.0304(7) Uani 1 1 d . . . . .
H55 H 0.3349 0.8545 0.0811 0.046 Uiso 1 1 calc R U . . .
H56 H 0.3455 0.8949 0.0004 0.046 Uiso 1 1 calc R U . . .
H57 H 0.2375 0.9100 0.0331 0.046 Uiso 1 1 calc R U . . .
C69 C 0.4398(3) 0.5356(2) 0.6204(2) 0.0378(8) Uani 1 1 d . . . . .
C70 C 0.4866(2) 0.7895(2) 0.76010(17) 0.0339(7) Uani 1 1 d . . . . .
C71 C 0.5706(2) 0.9259(2) 0.14238(17) 0.0313(7) Uani 1 1 d . . . . .
C72 C 0.9399(2) 0.8625(2) 0.08851(16) 0.0293(7) Uani 1 1 d . . . . .
C73 C 0.8454(2) 0.9229(2) -0.18735(16) 0.0304(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35992(8) 0.54813(6) 0.69390(5) 0.0506(2) Uani 1 1 d . . . . .
Cl2 Cl 0.42008(7) 0.46195(5) 0.57018(5) 0.0431(2) Uani 1 1 d . . . . .
Cl3 Cl 0.56481(8) 0.48993(7) 0.64792(8) 0.0752(4) Uani 1 1 d . . . . .
Cl4 Cl 0.41270(6) 0.64359(5) 0.56691(4) 0.03232(18) Uani 1 1 d . . . . .
Cl5 Cl 0.36823(6) 0.87296(5) 0.77090(4) 0.03690(19) Uani 1 1 d . . . . .
Cl6 Cl 0.51682(7) 0.70168(7) 0.83252(5) 0.0562(3) Uani 1 1 d . . . . .
Cl7 Cl 0.48549(8) 0.74517(7) 0.68279(5) 0.0567(3) Uani 1 1 d . . . . .
Cl8 Cl 0.57595(7) 0.83921(7) 0.75139(5) 0.0481(2) Uani 1 1 d . . . . .
Cl9 Cl 0.46940(7) 0.91899(6) 0.19401(5) 0.0476(2) Uani 1 1 d . . . . .
Cl10 Cl 0.59932(6) 0.85094(5) 0.08005(4) 0.03775(19) Uani 1 1 d . . . . .
Cl11 Cl 0.67503(7) 0.89352(6) 0.19778(4) 0.0420(2) Uani 1 1 d . . . . .
Cl12 Cl 0.53894(8) 1.03818(6) 0.09751(4) 0.0484(2) Uani 1 1 d . . . . .
Cl13 Cl 0.96095(6) 0.79331(6) 0.17205(4) 0.03576(18) Uani 1 1 d . . . . .
Cl14 Cl 0.85177(6) 0.84404(5) 0.04155(4) 0.03167(17) Uani 1 1 d . . . . .
Cl15 Cl 1.05246(6) 0.83729(6) 0.04130(4) 0.0426(2) Uani 1 1 d . . . . .
Cl16 Cl 0.89411(8) 0.97791(6) 0.10026(6) 0.0564(3) Uani 1 1 d . . . . .
Cl17 Cl 0.92412(6) 0.83702(6) -0.23477(4) 0.03883(19) Uani 1 1 d . . . . .
Cl18 Cl 0.76111(6) 0.88378(5) -0.13755(4) 0.03254(17) Uani 1 1 d . . . . .
Cl19 Cl 0.78036(6) 1.02273(5) -0.24679(4) 0.03778(19) Uani 1 1 d . . . . .
Cl20 Cl 0.91982(7) 0.94774(8) -0.13157(5) 0.0502(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.925(2) . ?
Ni1 N1 1.929(2) . ?
Ni1 N4 1.930(2) . ?
Ni1 N2 1.933(2) . ?
N1 C1 1.368(3) . ?
N1 C4 1.391(3) . ?
N2 C9 1.378(3) . ?
N2 C6 1.379(3) . ?
N3 C14 1.381(3) . ?
N3 C11 1.385(3) . ?
N4 C19 1.359(3) . ?
N4 C16 1.391(3) . ?
P1 O1 1.4825(19) . ?
P1 C20 1.796(3) . ?
P1 C22 1.803(3) . ?
P1 C30 1.823(3) . ?
O2 S1 1.433(2) . ?
O3 S1 1.435(2) . ?
O4 S2 1.4354(19) . ?
O5 S2 1.4382(19) . ?
S1 C24 1.761(3) . ?
S1 C21 1.783(2) . ?
S2 C32 1.759(3) . ?
S2 C29 1.780(3) . ?
C1 C20 1.378(3) . ?
C1 C2 1.443(3) . ?
C2 C3 1.352(4) . ?
C2 C21 1.432(4) . ?
C3 C4 1.431(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.377(4) . ?
C5 C6 1.389(4) . ?
C5 C37 1.498(3) . ?
C6 C7 1.424(4) . ?
C7 C8 1.345(4) . ?
C7 H2 0.9500 . ?
C8 C9 1.437(4) . ?
C8 H3 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.387(4) . ?
C10 C46 1.490(4) . ?
C11 C12 1.433(4) . ?
C12 C13 1.347(4) . ?
C12 H4 0.9500 . ?
C13 C14 1.431(4) . ?
C13 H5 0.9500 . ?
C14 C15 1.392(4) . ?
C15 C16 1.377(4) . ?
C15 C60 1.505(3) . ?
C16 C17 1.426(4) . ?
C17 C18 1.367(4) . ?
C17 H6 0.9500 . ?
C18 C29 1.433(4) . ?
C18 C19 1.446(3) . ?
C19 C20 1.390(3) . ?
C21 C22 1.351(4) . ?
C22 C23 1.481(4) . ?
C23 C28 1.383(4) . ?
C23 C24 1.400(4) . ?
C24 C25 1.371(4) . ?
C25 C26 1.392(4) . ?
C25 H7 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H8 0.9500 . ?
C27 C28 1.400(4) . ?
C27 H9 0.9500 . ?
C28 H10 0.9500 . ?
C29 C30 1.357(4) . ?
C30 C31 1.474(4) . ?
C31 C36 1.387(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.373(4) . ?
C33 C34 1.393(4) . ?
C33 H11 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H12 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H13 0.9500 . ?
C36 H14 0.9500 . ?
C37 C38 1.400(4) . ?
C37 C42 1.405(4) . ?
C38 C39 1.396(4) . ?
C38 C43 1.506(4) . ?
C39 C40 1.388(4) . ?
C39 H15 0.9500 . ?
C40 C41 1.382(4) . ?
C40 C44 1.510(4) . ?
C41 C42 1.386(4) . ?
C41 H16 0.9500 . ?
C42 C45 1.511(4) . ?
C43 H17 0.9800 . ?
C43 H18 0.9800 . ?
C43 H19 0.9800 . ?
C44 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C45 H23 0.9800 . ?
C45 H24 0.9800 . ?
C45 H25 0.9800 . ?
C46 C47 1.389(4) . ?
C46 C51 1.399(4) . ?
C47 C48 1.393(4) . ?
C47 H26 0.9500 . ?
C48 C49 1.391(4) . ?
C48 C52 1.545(4) . ?
C49 C50 1.397(4) . ?
C49 H27 0.9500 . ?
C50 C51 1.382(4) . ?
C50 C56 1.536(4) . ?
C51 H28 0.9500 . ?
C52 C53 1.529(4) . ?
C52 C55 1.531(4) . ?
C52 C54 1.534(4) . ?
C53 H29 0.9800 . ?
C53 H30 0.9800 . ?
C53 H31 0.9800 . ?
C54 H32 0.9800 . ?
C54 H33 0.9800 . ?
C54 H34 0.9800 . ?
C55 H35 0.9800 . ?
C55 H36 0.9800 . ?
C55 H37 0.9800 . ?
C56 C57 1.532(4) . ?
C56 C58 1.533(4) . ?
C56 C59 1.534(4) . ?
C57 H38 0.9800 . ?
C57 H39 0.9800 . ?
C57 H40 0.9800 . ?
C58 H41 0.9800 . ?
C58 H42 0.9800 . ?
C58 H43 0.9800 . ?
C59 H44 0.9800 . ?
C59 H45 0.9800 . ?
C59 H46 0.9800 . ?
C60 C61 1.401(4) . ?
C60 C65 1.403(4) . ?
C61 C62 1.397(4) . ?
C61 C66 1.505(4) . ?
C62 C63 1.387(4) . ?
C62 H47 0.9500 . ?
C63 C64 1.392(4) . ?
C63 C67 1.512(4) . ?
C64 C65 1.387(4) . ?
C64 H48 0.9500 . ?
C65 C68 1.507(4) . ?
C66 H49 0.9800 . ?
C66 H50 0.9800 . ?
C66 H51 0.9800 . ?
C67 H52 0.9800 . ?
C67 H53 0.9800 . ?
C67 H54 0.9800 . ?
C68 H55 0.9800 . ?
C68 H56 0.9800 . ?
C68 H57 0.9800 . ?
C69 Cl3 1.756(3) . ?
C69 Cl2 1.761(4) . ?
C69 Cl1 1.765(4) . ?
C69 Cl4 1.770(3) . ?
C70 Cl6 1.746(3) . ?
C70 Cl5 1.755(3) . ?
C70 Cl8 1.757(4) . ?
C70 Cl7 1.759(3) . ?
C71 Cl9 1.755(4) . ?
C71 Cl12 1.757(3) . ?
C71 Cl10 1.763(3) . ?
C71 Cl11 1.765(3) . ?
C72 Cl14 1.754(3) . ?
C72 Cl13 1.761(3) . ?
C72 Cl16 1.761(3) . ?
C72 Cl15 1.763(4) . ?
C73 Cl18 1.751(3) . ?
C73 Cl20 1.762(3) . ?
C73 Cl19 1.763(3) . ?
C73 Cl17 1.770(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
N3 Ni1 N1 179.71(10) . . ?
N3 Ni1 N4 89.83(9) . . ?
N1 Ni1 N4 89.93(9) . . ?
N3 Ni1 N2 90.39(9) . . ?
N1 Ni1 N2 89.85(9) . . ?
N4 Ni1 N2 178.07(9) . . ?
C1 N1 C4 104.5(2) . . ?
C1 N1 Ni1 127.48(17) . . ?
C4 N1 Ni1 127.98(17) . . ?
C9 N2 C6 104.7(2) . . ?
C9 N2 Ni1 127.45(17) . . ?
C6 N2 Ni1 127.87(18) . . ?
C14 N3 C11 104.6(2) . . ?
C14 N3 Ni1 127.74(17) . . ?
C11 N3 Ni1 127.49(17) . . ?
C19 N4 C16 104.8(2) . . ?
C19 N4 Ni1 127.08(16) . . ?
C16 N4 Ni1 127.66(17) . . ?
O1 P1 C20 116.60(12) . . ?
O1 P1 C22 111.03(11) . . ?
C20 P1 C22 103.24(12) . . ?
O1 P1 C30 110.70(11) . . ?
C20 P1 C30 99.70(11) . . ?
C22 P1 C30 115.13(12) . . ?
O2 S1 O3 119.08(12) . . ?
O2 S1 C24 111.22(12) . . ?
O3 S1 C24 111.31(13) . . ?
O2 S1 C21 111.10(12) . . ?
O3 S1 C21 108.43(11) . . ?
C24 S1 C21 92.48(12) . . ?
O4 S2 O5 117.41(11) . . ?
O4 S2 C32 111.97(12) . . ?
O5 S2 C32 111.12(12) . . ?
O4 S2 C29 110.80(12) . . ?
O5 S2 C29 110.03(11) . . ?
C32 S2 C29 92.81(12) . . ?
N1 C1 C20 126.1(2) . . ?
N1 C1 C2 110.9(2) . . ?
C20 C1 C2 122.6(2) . . ?
C3 C2 C21 131.5(2) . . ?
C3 C2 C1 107.0(2) . . ?
C21 C2 C1 121.6(2) . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 H1 126.7 . . ?
C4 C3 H1 126.7 . . ?
C5 C4 N1 125.4(2) . . ?
C5 C4 C3 123.4(2) . . ?
N1 C4 C3 111.0(2) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C37 118.5(2) . . ?
C6 C5 C37 119.6(2) . . ?
N2 C6 C5 125.7(2) . . ?
N2 C6 C7 110.7(2) . . ?
C5 C6 C7 123.5(2) . . ?
C8 C7 C6 107.5(2) . . ?
C8 C7 H2 126.3 . . ?
C6 C7 H2 126.3 . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 H3 126.7 . . ?
C9 C8 H3 126.7 . . ?
N2 C9 C10 125.7(2) . . ?
N2 C9 C8 110.6(2) . . ?
C10 C9 C8 123.7(2) . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 C46 120.3(2) . . ?
C9 C10 C46 117.9(2) . . ?
N3 C11 C10 125.3(2) . . ?
N3 C11 C12 110.5(2) . . ?
C10 C11 C12 124.0(2) . . ?
C13 C12 C11 107.0(2) . . ?
C13 C12 H4 126.5 . . ?
C11 C12 H4 126.5 . . ?
C12 C13 C14 107.1(2) . . ?
C12 C13 H5 126.4 . . ?
C14 C13 H5 126.4 . . ?
N3 C14 C15 125.7(2) . . ?
N3 C14 C13 110.7(2) . . ?
C15 C14 C13 123.6(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 C60 118.2(2) . . ?
C14 C15 C60 120.0(2) . . ?
C15 C16 N4 124.4(2) . . ?
C15 C16 C17 124.5(2) . . ?
N4 C16 C17 110.9(2) . . ?
C18 C17 C16 106.7(2) . . ?
C18 C17 H6 126.7 . . ?
C16 C17 H6 126.7 . . ?
C17 C18 C29 131.5(2) . . ?
C17 C18 C19 106.1(2) . . ?
C29 C18 C19 120.2(2) . . ?
N4 C19 C20 126.7(2) . . ?
N4 C19 C18 111.3(2) . . ?
C20 C19 C18 121.6(2) . . ?
C1 C20 C19 119.6(2) . . ?
C1 C20 P1 122.74(19) . . ?
C19 C20 P1 117.56(19) . . ?
C22 C21 C2 128.5(2) . . ?
C22 C21 S1 111.07(19) . . ?
C2 C21 S1 120.36(18) . . ?
C21 C22 C23 113.2(2) . . ?
C21 C22 P1 119.6(2) . . ?
C23 C22 P1 126.51(19) . . ?
C28 C23 C24 118.6(2) . . ?
C28 C23 C22 128.6(2) . . ?
C24 C23 C22 112.8(2) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 S1 126.8(2) . . ?
C23 C24 S1 110.1(2) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 H7 121.1 . . ?
C26 C25 H7 121.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H8 119.7 . . ?
C27 C26 H8 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H9 119.7 . . ?
C28 C27 H9 119.7 . . ?
C23 C28 C27 119.2(3) . . ?
C23 C28 H10 120.4 . . ?
C27 C28 H10 120.4 . . ?
C30 C29 C18 128.3(2) . . ?
C30 C29 S2 110.6(2) . . ?
C18 C29 S2 119.94(18) . . ?
C29 C30 C31 113.8(2) . . ?
C29 C30 P1 113.7(2) . . ?
C31 C30 P1 132.45(19) . . ?
C36 C31 C32 117.5(2) . . ?
C36 C31 C30 129.7(2) . . ?
C32 C31 C30 112.7(2) . . ?
C33 C32 C31 123.7(2) . . ?
C33 C32 S2 126.2(2) . . ?
C31 C32 S2 110.1(2) . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 H11 121.1 . . ?
C34 C33 H11 121.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H12 120.1 . . ?
C33 C34 H12 120.1 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H13 119.2 . . ?
C36 C35 H13 119.2 . . ?
C31 C36 C35 119.6(2) . . ?
C31 C36 H14 120.2 . . ?
C35 C36 H14 120.2 . . ?
C38 C37 C42 120.7(2) . . ?
C38 C37 C5 120.0(2) . . ?
C42 C37 C5 119.2(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 C43 120.0(2) . . ?
C37 C38 C43 121.3(2) . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H15 119.3 . . ?
C38 C39 H15 119.3 . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 C44 120.9(3) . . ?
C39 C40 C44 120.6(3) . . ?
C40 C41 C42 122.3(3) . . ?
C40 C41 H16 118.8 . . ?
C42 C41 H16 118.8 . . ?
C41 C42 C37 118.3(2) . . ?
C41 C42 C45 120.9(2) . . ?
C37 C42 C45 120.8(2) . . ?
C38 C43 H17 109.5 . . ?
C38 C43 H18 109.5 . . ?
H17 C43 H18 109.5 . . ?
C38 C43 H19 109.5 . . ?
H17 C43 H19 109.5 . . ?
H18 C43 H19 109.5 . . ?
C40 C44 H20 109.5 . . ?
C40 C44 H21 109.5 . . ?
H20 C44 H21 109.5 . . ?
C40 C44 H22 109.5 . . ?
H20 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C42 C45 H23 109.5 . . ?
C42 C45 H24 109.5 . . ?
H23 C45 H24 109.5 . . ?
C42 C45 H25 109.5 . . ?
H23 C45 H25 109.5 . . ?
H24 C45 H25 109.5 . . ?
C47 C46 C51 119.7(2) . . ?
C47 C46 C10 120.6(2) . . ?
C51 C46 C10 119.7(2) . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H26 119.4 . . ?
C48 C47 H26 119.4 . . ?
C49 C48 C47 117.4(2) . . ?
C49 C48 C52 121.6(2) . . ?
C47 C48 C52 120.8(2) . . ?
C48 C49 C50 122.8(3) . . ?
C48 C49 H27 118.6 . . ?
C50 C49 H27 118.6 . . ?
C51 C50 C49 118.2(2) . . ?
C51 C50 C56 121.8(2) . . ?
C49 C50 C56 120.0(2) . . ?
C50 C51 C46 120.6(2) . . ?
C50 C51 H28 119.7 . . ?
C46 C51 H28 119.7 . . ?
C53 C52 C55 106.6(3) . . ?
C53 C52 C54 109.8(3) . . ?
C55 C52 C54 109.8(3) . . ?
C53 C52 C48 111.2(2) . . ?
C55 C52 C48 111.8(2) . . ?
C54 C52 C48 107.7(2) . . ?
C52 C53 H29 109.5 . . ?
C52 C53 H30 109.5 . . ?
H29 C53 H30 109.5 . . ?
C52 C53 H31 109.5 . . ?
H29 C53 H31 109.5 . . ?
H30 C53 H31 109.5 . . ?
C52 C54 H32 109.5 . . ?
C52 C54 H33 109.5 . . ?
H32 C54 H33 109.5 . . ?
C52 C54 H34 109.5 . . ?
H32 C54 H34 109.5 . . ?
H33 C54 H34 109.5 . . ?
C52 C55 H35 109.5 . . ?
C52 C55 H36 109.5 . . ?
H35 C55 H36 109.5 . . ?
C52 C55 H37 109.5 . . ?
H35 C55 H37 109.5 . . ?
H36 C55 H37 109.5 . . ?
C57 C56 C58 109.4(3) . . ?
C57 C56 C59 108.3(3) . . ?
C58 C56 C59 107.9(3) . . ?
C57 C56 C50 110.3(2) . . ?
C58 C56 C50 108.4(2) . . ?
C59 C56 C50 112.4(2) . . ?
C56 C57 H38 109.5 . . ?
C56 C57 H39 109.5 . . ?
H38 C57 H39 109.5 . . ?
C56 C57 H40 109.5 . . ?
H38 C57 H40 109.5 . . ?
H39 C57 H40 109.5 . . ?
C56 C58 H41 109.5 . . ?
C56 C58 H42 109.5 . . ?
H41 C58 H42 109.5 . . ?
C56 C58 H43 109.5 . . ?
H41 C58 H43 109.5 . . ?
H42 C58 H43 109.5 . . ?
C56 C59 H44 109.5 . . ?
C56 C59 H45 109.5 . . ?
H44 C59 H45 109.5 . . ?
C56 C59 H46 109.5 . . ?
H44 C59 H46 109.5 . . ?
H45 C59 H46 109.5 . . ?
C61 C60 C65 120.5(2) . . ?
C61 C60 C15 120.5(2) . . ?
C65 C60 C15 118.9(2) . . ?
C62 C61 C60 118.5(3) . . ?
C62 C61 C66 120.0(3) . . ?
C60 C61 C66 121.5(2) . . ?
C63 C62 C61 122.0(3) . . ?
C63 C62 H47 119.0 . . ?
C61 C62 H47 119.0 . . ?
C62 C63 C64 118.0(2) . . ?
C62 C63 C67 121.4(3) . . ?
C64 C63 C67 120.6(3) . . ?
C65 C64 C63 122.1(3) . . ?
C65 C64 H48 119.0 . . ?
C63 C64 H48 118.9 . . ?
C64 C65 C60 118.8(3) . . ?
C64 C65 C68 120.9(3) . . ?
C60 C65 C68 120.3(2) . . ?
C61 C66 H49 109.5 . . ?
C61 C66 H50 109.5 . . ?
H49 C66 H50 109.5 . . ?
C61 C66 H51 109.5 . . ?
H49 C66 H51 109.5 . . ?
H50 C66 H51 109.5 . . ?
C63 C67 H52 109.5 . . ?
C63 C67 H53 109.5 . . ?
H52 C67 H53 109.5 . . ?
C63 C67 H54 109.5 . . ?
H52 C67 H54 109.5 . . ?
H53 C67 H54 109.5 . . ?
C65 C68 H55 109.5 . . ?
C65 C68 H56 109.5 . . ?
H55 C68 H56 109.5 . . ?
C65 C68 H57 109.5 . . ?
H55 C68 H57 109.5 . . ?
H56 C68 H57 109.5 . . ?
Cl3 C69 Cl2 109.2(2) . . ?
Cl3 C69 Cl1 110.5(2) . . ?
Cl2 C69 Cl1 109.53(19) . . ?
Cl3 C69 Cl4 109.71(19) . . ?
Cl2 C69 Cl4 108.56(19) . . ?
Cl1 C69 Cl4 109.33(19) . . ?
Cl6 C70 Cl5 110.33(19) . . ?
Cl6 C70 Cl8 109.49(18) . . ?
Cl5 C70 Cl8 109.69(18) . . ?
Cl6 C70 Cl7 109.85(19) . . ?
Cl5 C70 Cl7 108.54(17) . . ?
Cl8 C70 Cl7 108.9(2) . . ?
Cl9 C71 Cl12 109.16(17) . . ?
Cl9 C71 Cl10 110.02(18) . . ?
Cl12 C71 Cl10 108.88(17) . . ?
Cl9 C71 Cl11 108.89(17) . . ?
Cl12 C71 Cl11 111.04(18) . . ?
Cl10 C71 Cl11 108.84(17) . . ?
Cl14 C72 Cl13 109.97(17) . . ?
Cl14 C72 Cl16 109.26(16) . . ?
Cl13 C72 Cl16 108.60(17) . . ?
Cl14 C72 Cl15 109.99(17) . . ?
Cl13 C72 Cl15 109.87(16) . . ?
Cl16 C72 Cl15 109.13(18) . . ?
Cl18 C73 Cl20 110.25(17) . . ?
Cl18 C73 Cl19 110.03(17) . . ?
Cl20 C73 Cl19 109.03(18) . . ?
Cl18 C73 Cl17 109.45(18) . . ?
Cl20 C73 Cl17 108.49(17) . . ?
Cl19 C73 Cl17 109.58(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -172.9(2) . . . . ?
Ni1 N1 C1 C20 7.1(4) . . . . ?
C4 N1 C1 C2 -0.4(3) . . . . ?
Ni1 N1 C1 C2 179.55(16) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
C20 C1 C2 C3 171.5(2) . . . . ?
N1 C1 C2 C21 178.6(2) . . . . ?
C20 C1 C2 C21 -8.5(4) . . . . ?
C21 C2 C3 C4 -177.6(3) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 N1 C4 C5 -172.5(2) . . . . ?
Ni1 N1 C4 C5 7.5(4) . . . . ?
C1 N1 C4 C3 1.9(3) . . . . ?
Ni1 N1 C4 C3 -178.08(17) . . . . ?
C2 C3 C4 C5 171.8(2) . . . . ?
C2 C3 C4 N1 -2.7(3) . . . . ?
N1 C4 C5 C6 3.6(4) . . . . ?
C3 C4 C5 C6 -170.1(2) . . . . ?
N1 C4 C5 C37 178.4(2) . . . . ?
C3 C4 C5 C37 4.7(4) . . . . ?
C9 N2 C6 C5 175.4(2) . . . . ?
Ni1 N2 C6 C5 -4.9(4) . . . . ?
C9 N2 C6 C7 -0.3(3) . . . . ?
Ni1 N2 C6 C7 179.42(16) . . . . ?
C4 C5 C6 N2 -5.0(4) . . . . ?
C37 C5 C6 N2 -179.7(2) . . . . ?
C4 C5 C6 C7 170.2(2) . . . . ?
C37 C5 C6 C7 -4.5(4) . . . . ?
N2 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C8 -175.7(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 N2 C9 C10 178.3(2) . . . . ?
Ni1 N2 C9 C10 -1.4(4) . . . . ?
C6 N2 C9 C8 0.4(3) . . . . ?
Ni1 N2 C9 C8 -179.37(16) . . . . ?
C7 C8 C9 N2 -0.3(3) . . . . ?
C7 C8 C9 C10 -178.3(2) . . . . ?
N2 C9 C10 C11 -8.0(4) . . . . ?
C8 C9 C10 C11 169.7(2) . . . . ?
N2 C9 C10 C46 177.8(2) . . . . ?
C8 C9 C10 C46 -4.5(4) . . . . ?
C14 N3 C11 C10 -172.9(2) . . . . ?
Ni1 N3 C11 C10 11.7(4) . . . . ?
C14 N3 C11 C12 2.3(3) . . . . ?
Ni1 N3 C11 C12 -173.12(17) . . . . ?
C9 C10 C11 N3 2.7(4) . . . . ?
C46 C10 C11 N3 176.8(2) . . . . ?
C9 C10 C11 C12 -171.8(2) . . . . ?
C46 C10 C11 C12 2.2(4) . . . . ?
N3 C11 C12 C13 -2.6(3) . . . . ?
C10 C11 C12 C13 172.7(2) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C11 N3 C14 C15 -179.3(2) . . . . ?
Ni1 N3 C14 C15 -3.9(4) . . . . ?
C11 N3 C14 C13 -1.2(3) . . . . ?
Ni1 N3 C14 C13 174.19(17) . . . . ?
C12 C13 C14 N3 -0.4(3) . . . . ?
C12 C13 C14 C15 177.8(2) . . . . ?
N3 C14 C15 C16 10.1(4) . . . . ?
C13 C14 C15 C16 -167.7(3) . . . . ?
N3 C14 C15 C60 -172.6(2) . . . . ?
C13 C14 C15 C60 9.6(4) . . . . ?
C14 C15 C16 N4 0.8(4) . . . . ?
C60 C15 C16 N4 -176.5(2) . . . . ?
C14 C15 C16 C17 175.5(2) . . . . ?
C60 C15 C16 C17 -1.8(4) . . . . ?
C19 N4 C16 C15 170.2(2) . . . . ?
Ni1 N4 C16 C15 -17.6(4) . . . . ?
C19 N4 C16 C17 -5.2(3) . . . . ?
Ni1 N4 C16 C17 167.07(17) . . . . ?
C15 C16 C17 C18 -171.8(2) . . . . ?
N4 C16 C17 C18 3.5(3) . . . . ?
C16 C17 C18 C29 -163.1(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 N4 C19 C20 177.7(2) . . . . ?
Ni1 N4 C19 C20 5.4(4) . . . . ?
C16 N4 C19 C18 4.9(3) . . . . ?
Ni1 N4 C19 C18 -167.38(17) . . . . ?
C17 C18 C19 N4 -2.9(3) . . . . ?
C29 C18 C19 N4 162.2(2) . . . . ?
C17 C18 C19 C20 -176.2(2) . . . . ?
C29 C18 C19 C20 -11.1(4) . . . . ?
N1 C1 C20 C19 11.0(4) . . . . ?
C2 C1 C20 C19 -160.6(2) . . . . ?
N1 C1 C20 P1 -171.7(2) . . . . ?
C2 C1 C20 P1 16.6(4) . . . . ?
N4 C19 C20 C1 -17.6(4) . . . . ?
C18 C19 C20 C1 154.5(2) . . . . ?
N4 C19 C20 P1 165.0(2) . . . . ?
C18 C19 C20 P1 -22.8(3) . . . . ?
O1 P1 C20 C1 108.2(2) . . . . ?
C22 P1 C20 C1 -13.9(3) . . . . ?
C30 P1 C20 C1 -132.7(2) . . . . ?
O1 P1 C20 C19 -74.5(2) . . . . ?
C22 P1 C20 C19 163.4(2) . . . . ?
C30 P1 C20 C19 44.6(2) . . . . ?
C3 C2 C21 C22 178.7(3) . . . . ?
C1 C2 C21 C22 -1.2(4) . . . . ?
C3 C2 C21 S1 2.6(4) . . . . ?
C1 C2 C21 S1 -177.31(19) . . . . ?
O2 S1 C21 C22 -117.7(2) . . . . ?
O3 S1 C21 C22 109.6(2) . . . . ?
C24 S1 C21 C22 -3.8(2) . . . . ?
O2 S1 C21 C2 59.0(2) . . . . ?
O3 S1 C21 C2 -73.6(2) . . . . ?
C24 S1 C21 C2 172.9(2) . . . . ?
C2 C21 C22 C23 -169.7(2) . . . . ?
S1 C21 C22 C23 6.7(3) . . . . ?
C2 C21 C22 P1 1.5(4) . . . . ?
S1 C21 C22 P1 177.87(13) . . . . ?
O1 P1 C22 C21 -120.7(2) . . . . ?
C20 P1 C22 C21 5.0(2) . . . . ?
C30 P1 C22 C21 112.6(2) . . . . ?
O1 P1 C22 C23 49.2(3) . . . . ?
C20 P1 C22 C23 174.9(2) . . . . ?
C30 P1 C22 C23 -77.6(2) . . . . ?
C21 C22 C23 C28 170.8(3) . . . . ?
P1 C22 C23 C28 0.4(4) . . . . ?
C21 C22 C23 C24 -7.2(3) . . . . ?
P1 C22 C23 C24 -177.6(2) . . . . ?
C28 C23 C24 C25 3.8(4) . . . . ?
C22 C23 C24 C25 -177.9(3) . . . . ?
C28 C23 C24 S1 -174.2(2) . . . . ?
C22 C23 C24 S1 4.0(3) . . . . ?
O2 S1 C24 C25 -64.5(3) . . . . ?
O3 S1 C24 C25 70.9(3) . . . . ?
C21 S1 C24 C25 -178.2(3) . . . . ?
O2 S1 C24 C23 113.5(2) . . . . ?
O3 S1 C24 C23 -111.2(2) . . . . ?
C21 S1 C24 C23 -0.3(2) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
S1 C24 C25 C26 176.2(2) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C25 C26 C27 C28 1.6(5) . . . . ?
C24 C23 C28 C27 -3.4(4) . . . . ?
C22 C23 C28 C27 178.7(3) . . . . ?
C26 C27 C28 C23 0.8(5) . . . . ?
C17 C18 C29 C30 175.6(3) . . . . ?
C19 C18 C29 C30 14.9(4) . . . . ?
C17 C18 C29 S2 8.7(4) . . . . ?
C19 C18 C29 S2 -152.01(19) . . . . ?
O4 S2 C29 C30 113.54(19) . . . . ?
O5 S2 C29 C30 -114.95(19) . . . . ?
C32 S2 C29 C30 -1.3(2) . . . . ?
O4 S2 C29 C18 -77.4(2) . . . . ?
O5 S2 C29 C18 54.1(2) . . . . ?
C32 S2 C29 C18 167.8(2) . . . . ?
C18 C29 C30 C31 -166.6(2) . . . . ?
S2 C29 C30 C31 1.2(3) . . . . ?
C18 C29 C30 P1 15.9(4) . . . . ?
S2 C29 C30 P1 -176.27(12) . . . . ?
O1 P1 C30 C29 83.4(2) . . . . ?
C20 P1 C30 C29 -40.0(2) . . . . ?
C22 P1 C30 C29 -149.65(19) . . . . ?
O1 P1 C30 C31 -93.5(3) . . . . ?
C20 P1 C30 C31 143.1(2) . . . . ?
C22 P1 C30 C31 33.5(3) . . . . ?
C29 C30 C31 C36 175.8(3) . . . . ?
P1 C30 C31 C36 -7.3(4) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
P1 C30 C31 C32 176.3(2) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
C30 C31 C32 C33 177.1(2) . . . . ?
C36 C31 C32 S2 -177.22(19) . . . . ?
C30 C31 C32 S2 -0.4(3) . . . . ?
O4 S2 C32 C33 69.7(3) . . . . ?
O5 S2 C32 C33 -63.7(3) . . . . ?
C29 S2 C32 C33 -176.5(2) . . . . ?
O4 S2 C32 C31 -112.84(19) . . . . ?
O5 S2 C32 C31 113.69(18) . . . . ?
C29 S2 C32 C31 0.94(19) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
S2 C32 C33 C34 178.1(2) . . . . ?
C32 C33 C34 C35 -1.7(4) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
C30 C31 C36 C35 -177.0(3) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C4 C5 C37 C38 -81.1(3) . . . . ?
C6 C5 C37 C38 93.8(3) . . . . ?
C4 C5 C37 C42 96.4(3) . . . . ?
C6 C5 C37 C42 -88.7(3) . . . . ?
C42 C37 C38 C39 0.7(4) . . . . ?
C5 C37 C38 C39 178.1(2) . . . . ?
C42 C37 C38 C43 -178.2(3) . . . . ?
C5 C37 C38 C43 -0.7(4) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C43 C38 C39 C40 178.1(3) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C38 C39 C40 C44 -179.5(3) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C44 C40 C41 C42 179.9(3) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C40 C41 C42 C45 -178.8(3) . . . . ?
C38 C37 C42 C41 -0.2(4) . . . . ?
C5 C37 C42 C41 -177.7(2) . . . . ?
C38 C37 C42 C45 178.5(2) . . . . ?
C5 C37 C42 C45 1.0(4) . . . . ?
C11 C10 C46 C47 115.5(3) . . . . ?
C9 C10 C46 C47 -70.3(3) . . . . ?
C11 C10 C46 C51 -67.5(3) . . . . ?
C9 C10 C46 C51 106.8(3) . . . . ?
C51 C46 C47 C48 0.6(4) . . . . ?
C10 C46 C47 C48 177.7(2) . . . . ?
C46 C47 C48 C49 -1.1(4) . . . . ?
C46 C47 C48 C52 -176.4(2) . . . . ?
C47 C48 C49 C50 0.8(4) . . . . ?
C52 C48 C49 C50 176.0(3) . . . . ?
C48 C49 C50 C51 0.1(4) . . . . ?
C48 C49 C50 C56 178.8(3) . . . . ?
C49 C50 C51 C46 -0.6(4) . . . . ?
C56 C50 C51 C46 -179.4(2) . . . . ?
C47 C46 C51 C50 0.3(4) . . . . ?
C10 C46 C51 C50 -176.8(2) . . . . ?
C49 C48 C52 C53 149.0(3) . . . . ?
C47 C48 C52 C53 -36.0(4) . . . . ?
C49 C48 C52 C55 30.0(4) . . . . ?
C47 C48 C52 C55 -155.0(3) . . . . ?
C49 C48 C52 C54 -90.6(3) . . . . ?
C47 C48 C52 C54 84.4(3) . . . . ?
C51 C50 C56 C57 -126.4(3) . . . . ?
C49 C50 C56 C57 54.9(4) . . . . ?
C51 C50 C56 C58 113.7(3) . . . . ?
C49 C50 C56 C58 -65.0(3) . . . . ?
C51 C50 C56 C59 -5.5(4) . . . . ?
C49 C50 C56 C59 175.8(3) . . . . ?
C16 C15 C60 C61 82.1(3) . . . . ?
C14 C15 C60 C61 -95.2(3) . . . . ?
C16 C15 C60 C65 -96.4(3) . . . . ?
C14 C15 C60 C65 86.2(3) . . . . ?
C65 C60 C61 C62 1.4(4) . . . . ?
C15 C60 C61 C62 -177.1(2) . . . . ?
C65 C60 C61 C66 -179.0(3) . . . . ?
C15 C60 C61 C66 2.5(4) . . . . ?
C60 C61 C62 C63 0.0(4) . . . . ?
C66 C61 C62 C63 -179.6(3) . . . . ?
C61 C62 C63 C64 -1.2(4) . . . . ?
C61 C62 C63 C67 177.2(3) . . . . ?
C62 C63 C64 C65 0.9(4) . . . . ?
C67 C63 C64 C65 -177.5(3) . . . . ?
C63 C64 C65 C60 0.5(4) . . . . ?
C63 C64 C65 C68 179.4(3) . . . . ?
C61 C60 C65 C64 -1.7(4) . . . . ?
C15 C60 C65 C64 176.9(3) . . . . ?
C61 C60 C65 C68 179.4(3) . . . . ?
C15 C60 C65 C68 -2.1(4) . . . . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_1028kf
_database_code_depnum_ccdc_archive 'CCDC 1572121'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H57 N4 Ni O P S2, 3.641(C Cl4)'
_chemical_formula_sum            'C71.65 H57 Cl14.59 N4 Ni O P S2'
_chemical_formula_weight         1660.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.070(3)
_cell_length_b                   15.707(3)
_cell_length_c                   18.170(3)
_cell_angle_alpha                96.635(3)
_cell_angle_beta                 103.033(7)
_cell_angle_gamma                104.706(2)
_cell_volume                     3719.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3219
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.295
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            48771
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.538
_diffrn_reflns_theta_max         68.491
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             13223
_reflns_number_gt                9994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1315P)²+2.7840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13223
_refine_ls_number_parameters     965
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61458(4) 0.47845(4) 0.77851(4) 0.01661(17) Uani 1 1 d . . . . .
P1 P 0.83367(7) 0.27552(6) 0.72647(6) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.6269(2) 0.36648(19) 0.80701(18) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.4828(2) 0.45357(19) 0.80045(18) 0.0182(6) Uani 1 1 d . . . . .
N3 N 0.6032(2) 0.5913(2) 0.75147(18) 0.0190(7) Uani 1 1 d . . . . .
N4 N 0.7470(2) 0.50339(19) 0.75745(19) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.7690(2) 0.20825(17) 0.65737(16) 0.0256(6) Uani 1 1 d . . . . .
S1 S 0.79290(7) 0.14182(6) 0.91443(6) 0.0247(2) Uani 1 1 d . . . . .
S2 S 1.07288(6) 0.48497(6) 0.68753(6) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.7736(3) 0.3556(2) 0.7586(2) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.6993(3) 0.3262(2) 0.7961(2) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.6968(3) 0.2516(2) 0.8362(2) 0.0204(8) Uani 1 1 d . . . . .
C4 C 0.6204(3) 0.2467(2) 0.8714(2) 0.0220(8) Uani 1 1 d . . . . .
H1 H 0.6011 0.2057 0.9037 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5744(3) 0.3153(2) 0.8506(2) 0.0202(8) Uani 1 1 d . . . . .
C6 C 0.4850(3) 0.3245(2) 0.8660(2) 0.0200(8) Uani 1 1 d . . . . .
C7 C 0.4405(3) 0.3879(2) 0.8375(2) 0.0193(8) Uani 1 1 d . . . . .
C8 C 0.3398(3) 0.3904(3) 0.8409(2) 0.0225(8) Uani 1 1 d . . . . .
H2 H 0.2956 0.3525 0.8639 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3205(3) 0.4573(2) 0.8049(2) 0.0210(8) Uani 1 1 d . . . . .
H3 H 0.2596 0.4747 0.7972 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4092(3) 0.4972(2) 0.7805(2) 0.0189(7) Uani 1 1 d . . . . .
C11 C 0.4233(3) 0.5748(2) 0.7493(2) 0.0201(8) Uani 1 1 d . . . . .
C12 C 0.5176(3) 0.6201(2) 0.7400(2) 0.0193(8) Uani 1 1 d . . . . .
C13 C 0.5402(3) 0.7092(3) 0.7228(2) 0.0234(8) Uani 1 1 d . . . . .
H4 H 0.4938 0.7438 0.7128 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6389(3) 0.7341(3) 0.7236(2) 0.0250(9) Uani 1 1 d . . . . .
H5 H 0.6759 0.7898 0.7146 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6784(3) 0.6605(2) 0.7408(2) 0.0203(8) Uani 1 1 d . . . . .
C16 C 0.7776(3) 0.6599(2) 0.7414(2) 0.0192(8) Uani 1 1 d . . . . .
C17 C 0.8080(3) 0.5841(2) 0.7480(2) 0.0185(8) Uani 1 1 d . . . . .
C18 C 0.9024(3) 0.5732(2) 0.7355(2) 0.0202(8) Uani 1 1 d . . . . .
H6 H 0.9581 0.6190 0.7303 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8965(3) 0.4849(2) 0.7324(2) 0.0187(8) Uani 1 1 d . . . . .
C20 C 0.7997(3) 0.4427(2) 0.7471(2) 0.0186(8) Uani 1 1 d . . . . .
C21 C 0.7787(3) 0.2098(2) 0.8455(2) 0.0218(8) Uani 1 1 d . . . . .
C22 C 0.8565(3) 0.2236(2) 0.8103(2) 0.0220(8) Uani 1 1 d . . . . .
C23 C 0.9345(3) 0.1834(2) 0.8418(2) 0.0233(8) Uani 1 1 d . . . . .
C24 C 0.9084(3) 0.1350(2) 0.8989(2) 0.0241(8) Uani 1 1 d . . . . .
C25 C 0.9731(3) 0.0932(3) 0.9402(3) 0.0288(9) Uani 1 1 d . . . . .
H7 H 0.9535 0.0599 0.9775 0.035 Uiso 1 1 calc R U . . .
C26 C 1.0673(3) 0.1016(3) 0.9253(3) 0.0349(10) Uani 1 1 d . . . . .
H8 H 1.1130 0.0738 0.9529 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0956(3) 0.1502(3) 0.8703(3) 0.0334(10) Uani 1 1 d . . . . .
H9 H 1.1608 0.1559 0.8617 0.040 Uiso 1 1 calc R U . . .
C28 C 1.0305(3) 0.1901(3) 0.8281(3) 0.0262(9) Uani 1 1 d . . . . .
H10 H 1.0504 0.2219 0.7900 0.031 Uiso 1 1 calc R U . . .
C29 C 0.9641(3) 0.4344(2) 0.7145(2) 0.0189(8) Uani 1 1 d . . . . .
C30 C 0.9456(3) 0.3429(2) 0.7075(2) 0.0189(8) Uani 1 1 d . . . . .
C31 C 1.0158(3) 0.3106(2) 0.6732(2) 0.0209(8) Uani 1 1 d . . . . .
C32 C 1.0921(3) 0.3818(2) 0.6610(2) 0.0198(8) Uani 1 1 d . . . . .
C33 C 1.1698(3) 0.3664(3) 0.6303(2) 0.0240(8) Uani 1 1 d . . . . .
H11 H 1.2216 0.4149 0.6240 0.029 Uiso 1 1 calc R U . . .
C34 C 1.1696(3) 0.2789(3) 0.6093(2) 0.0273(9) Uani 1 1 d . . . . .
H12 H 1.2226 0.2670 0.5891 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0914(3) 0.2073(3) 0.6177(3) 0.0280(9) Uani 1 1 d . . . . .
H13 H 1.0914 0.1475 0.6016 0.034 Uiso 1 1 calc R U . . .
C36 C 1.0150(3) 0.2221(3) 0.6486(2) 0.0249(9) Uani 1 1 d . . . . .
H14 H 0.9623 0.1731 0.6534 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4346(3) 0.2615(3) 0.9115(3) 0.0241(9) Uani 1 1 d . . . . .
C38 C 0.3806(3) 0.1726(3) 0.8762(3) 0.0327(10) Uani 1 1 d . . . . .
C39 C 0.3437(3) 0.1131(3) 0.9218(4) 0.0426(13) Uani 1 1 d . . . . .
H15 H 0.3084 0.0525 0.8986 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3572(3) 0.1397(3) 1.0001(4) 0.0455(14) Uani 1 1 d . . . . .
C41 C 0.4058(3) 0.2289(3) 1.0321(3) 0.0407(12) Uani 1 1 d . . . . .
H16 H 0.4127 0.2489 1.0850 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4453(3) 0.2907(3) 0.9890(3) 0.0280(9) Uani 1 1 d . . . . .
C43 C 0.3606(4) 0.1415(3) 0.7904(3) 0.0488(13) Uani 1 1 d . . . . .
H17 H 0.3916 0.1914 0.7675 0.073 Uiso 1 1 calc R U . . .
H18 H 0.3903 0.0924 0.7815 0.073 Uiso 1 1 calc R U . . .
H19 H 0.2869 0.1206 0.7667 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3200(5) 0.0718(4) 1.0471(4) 0.069(2) Uani 1 1 d . . . . .
H20 H 0.3353 0.1013 1.1007 0.104 Uiso 1 1 calc R U . . .
H21 H 0.2462 0.0449 1.0267 0.104 Uiso 1 1 calc R U . . .
H22 H 0.3543 0.0249 1.0443 0.104 Uiso 1 1 calc R U . . .
C45 C 0.4995(4) 0.3863(3) 1.0269(3) 0.0372(10) Uani 1 1 d . . . . .
H23 H 0.4995 0.3942 1.0812 0.056 Uiso 1 1 calc R U . . .
H24 H 0.5699 0.4013 1.0229 0.056 Uiso 1 1 calc R U . . .
H25 H 0.4645 0.4257 1.0013 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3399(3) 0.6197(2) 0.7339(2) 0.0209(8) Uani 1 1 d . . . . .
C47 C 0.3180(3) 0.6632(3) 0.7954(2) 0.0225(8) Uani 1 1 d . . . . .
H26 H 0.3504 0.6588 0.8461 0.027 Uiso 1 1 calc R U . . .
C48 C 0.2484(3) 0.7140(2) 0.7842(2) 0.0242(8) Uani 1 1 d . . . . .
C49 C 0.2015(3) 0.7170(2) 0.7086(2) 0.0238(9) Uani 1 1 d . . . . .
H27 H 0.1545 0.7512 0.6998 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2211(3) 0.6718(3) 0.6451(2) 0.0240(9) Uani 1 1 d . . . . .
C51 C 0.2920(3) 0.6236(3) 0.6588(2) 0.0220(8) Uani 1 1 d . . . . .
H28 H 0.3078 0.5933 0.6169 0.026 Uiso 1 1 calc R U . . .
C52 C 0.2297(3) 0.7625(3) 0.8554(3) 0.0310(9) Uani 1 1 d . . . . .
C53 C 0.3299(3) 0.8272(3) 0.9064(3) 0.0391(11) Uani 1 1 d . . . . .
H29 H 0.3171 0.8578 0.9517 0.059 Uiso 1 1 calc R U . . .
H30 H 0.3785 0.7937 0.9227 0.059 Uiso 1 1 calc R U . . .
H31 H 0.3582 0.8715 0.8773 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1856(4) 0.6918(3) 0.9005(3) 0.0460(12) Uani 1 1 d . . . . .
H32 H 0.1732 0.7217 0.9463 0.069 Uiso 1 1 calc R U . . .
H33 H 0.1214 0.6507 0.8678 0.069 Uiso 1 1 calc R U . . .
H34 H 0.2343 0.6581 0.9161 0.069 Uiso 1 1 calc R U . . .
C55 C 0.1523(4) 0.8150(4) 0.8343(3) 0.0470(13) Uani 1 1 d . . . . .
H35 H 0.1427 0.8448 0.8814 0.071 Uiso 1 1 calc R U . . .
H36 H 0.1777 0.8600 0.8048 0.071 Uiso 1 1 calc R U . . .
H37 H 0.0871 0.7737 0.8033 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1659(3) 0.6772(3) 0.5628(3) 0.0304(10) Uani 1 1 d . . . . .
C57 C 0.1855(5) 0.6134(6) 0.5017(3) 0.071(2) Uani 1 1 d . . . . .
H38 H 0.1635 0.5520 0.5106 0.106 Uiso 1 1 calc R U . . .
H39 H 0.1471 0.6174 0.4507 0.106 Uiso 1 1 calc R U . . .
H40 H 0.2584 0.6300 0.5047 0.106 Uiso 1 1 calc R U . . .
C58 C 0.1991(5) 0.7735(5) 0.5508(4) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.1858 0.8130 0.5907 0.126 Uiso 1 1 calc R U . . .
H42 H 0.2721 0.7910 0.5541 0.126 Uiso 1 1 calc R U . . .
H43 H 0.1608 0.7784 0.5001 0.126 Uiso 1 1 calc R U . . .
C59 C 0.0500(3) 0.6499(4) 0.5532(3) 0.0410(11) Uani 1 1 d . . . . .
H44 H 0.0272 0.5879 0.5607 0.061 Uiso 1 1 calc R U . . .
H45 H 0.0341 0.6896 0.5913 0.061 Uiso 1 1 calc R U . . .
H46 H 0.0150 0.6548 0.5014 0.061 Uiso 1 1 calc R U . . .
C60 C 0.8479(3) 0.7423(2) 0.7266(2) 0.0220(8) Uani 1 1 d . . . . .
C61 C 0.8648(3) 0.7435(3) 0.6534(3) 0.0280(9) Uani 1 1 d . . . . .
C62 C 0.9306(4) 0.8208(3) 0.6413(3) 0.0411(12) Uani 1 1 d . . . . .
H47 H 0.9432 0.8219 0.5922 0.049 Uiso 1 1 calc R U . . .
C63 C 0.9778(4) 0.8958(3) 0.6987(4) 0.0464(13) Uani 1 1 d . . . . .
C64 C 0.9551(3) 0.8941(3) 0.7688(3) 0.0370(11) Uani 1 1 d . . . . .
H48 H 0.9829 0.9464 0.8076 0.044 Uiso 1 1 calc R U . . .
C65 C 0.8922(3) 0.8175(3) 0.7842(3) 0.0277(9) Uani 1 1 d . . . . .
C66 C 0.8113(3) 0.6658(3) 0.5877(3) 0.0345(10) Uani 1 1 d . . . . .
H49 H 0.7685 0.6174 0.6058 0.052 Uiso 1 1 calc R U . . .
H50 H 0.7686 0.6853 0.5465 0.052 Uiso 1 1 calc R U . . .
H51 H 0.8621 0.6440 0.5683 0.052 Uiso 1 1 calc R U . . .
C67 C 1.0515(5) 0.9788(4) 0.6847(5) 0.077(2) Uani 1 1 d . . . . .
H52 H 1.0584 0.9679 0.6322 0.115 Uiso 1 1 calc R U . . .
H53 H 1.0249 1.0303 0.6915 0.115 Uiso 1 1 calc R U . . .
H54 H 1.1183 0.9912 0.7214 0.115 Uiso 1 1 calc R U . . .
C68 C 0.8759(4) 0.8189(3) 0.8632(3) 0.0404(11) Uani 1 1 d . . . . .
H55 H 0.9134 0.8778 0.8953 0.061 Uiso 1 1 calc R U . . .
H56 H 0.8030 0.8074 0.8596 0.061 Uiso 1 1 calc R U . . .
H57 H 0.9006 0.7726 0.8863 0.061 Uiso 1 1 calc R U . . .
C69 C 0.8651(3) 0.5738(3) 1.0043(3) 0.0368(10) Uani 1 1 d . . . . .
Cl1 Cl 0.90627(9) 0.57500(8) 1.10358(7) 0.0418(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76742(14) 0.62412(17) 0.98438(10) 0.0891(7) Uani 1 1 d . . . . .
Cl3 Cl 0.96831(13) 0.63950(15) 0.97619(11) 0.0843(6) Uani 1 1 d . . . . .
Cl4 Cl 0.83204(19) 0.46570(11) 0.95329(10) 0.0995(8) Uani 1 1 d . . . . .
C70 C 0.4442(8) 0.0256(5) 0.3062(5) 0.051(2) Uani 0.641(2) 1 d . . P A 1
Cl5 Cl 0.4958(3) 0.1099(2) 0.3900(3) 0.0514(8) Uani 0.641(2) 1 d . . P A 1
Cl6 Cl 0.4340(5) -0.0777(3) 0.3280(4) 0.103(2) Uani 0.641(2) 1 d . . P A 1
Cl7 Cl 0.3178(2) 0.02353(14) 0.26667(14) 0.0641(7) Uani 0.641(2) 1 d . . P A 1
Cl8 Cl 0.5097(4) 0.0500(4) 0.2364(3) 0.0955(16) Uani 0.641(2) 1 d . . P A 1
C71 C 0.4711(5) -0.3671(5) 0.4458(4) 0.0293(15) Uani 0.641(2) 1 d . . P A 1
Cl9 Cl 0.4100(5) -0.2909(5) 0.4057(5) 0.0531(16) Uani 0.641(2) 1 d . . P A 1
Cl10 Cl 0.38095(12) -0.47252(11) 0.43063(10) 0.0365(4) Uani 0.641(2) 1 d . . P
A 1
Cl11 Cl 0.52581(18) -0.32723(13) 0.54523(14) 0.0298(5) Uani 0.641(2) 1 d . . P
A 1
Cl12 Cl 0.5680(5) -0.3783(5) 0.4008(4) 0.0657(16) Uani 0.641(2) 1 d . . P A 1
C72 C 0.7737(11) -0.0289(8) 0.5040(7) 0.082(4) Uani 0.641(2) 1 d . . P A 1
Cl13 Cl 0.89428(18) -0.01486(15) 0.51407(16) 0.0642(7) Uani 0.641(2) 1 d . . P
A 1
Cl14 Cl 0.73876(18) 0.04990(14) 0.55665(15) 0.0594(6) Uani 0.641(2) 1 d . . P A
1
Cl15 Cl 0.7134(2) -0.14021(15) 0.5270(2) 0.0814(9) Uani 0.641(2) 1 d . . P A 1
Cl16 Cl 0.7098(3) -0.0424(3) 0.40320(19) 0.0996(11) Uani 0.641(2) 1 d . . P A 1
C73 C 0.5290(10) 0.0215(8) 0.3474(8) 0.105(5) Uani 0.359(2) 1 d D U P A 2
Cl17 Cl 0.5492(9) 0.0674(6) 0.2713(6) 0.105(3) Uani 0.359(2) 1 d D U P A 2
Cl18 Cl 0.5063(9) 0.0959(7) 0.4093(7) 0.108(4) Uani 0.359(2) 1 d D U P A 2
Cl19 Cl 0.4481(7) -0.0803(4) 0.3287(4) 0.060(2) Uani 0.359(2) 1 d D U P A 2
Cl20 Cl 0.6352(5) -0.0084(5) 0.3851(5) 0.116(2) Uani 0.359(2) 1 d D U P A 2
C74 C 0.5218(10) -0.3105(10) 0.4546(8) 0.067(4) Uani 0.359(2) 1 d D U P A 2
Cl21 Cl 0.6307(3) -0.2211(4) 0.5006(4) 0.104(2) Uani 0.359(2) 1 d D U P A 2
Cl22 Cl 0.4950(6) -0.3716(7) 0.5266(5) 0.116(3) Uani 0.359(2) 1 d D U P A 2
Cl23 Cl 0.5490(10) -0.3777(9) 0.3864(8) 0.081(4) Uani 0.359(2) 1 d D U P A 2
Cl24 Cl 0.4152(8) -0.2750(10) 0.4176(9) 0.055(3) Uani 0.359(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.928(3) . ?
Ni1 N3 1.928(3) . ?
Ni1 N2 1.937(3) . ?
Ni1 N4 1.939(3) . ?
P1 O1 1.487(3) . ?
P1 C30 1.789(4) . ?
P1 C1 1.797(4) . ?
P1 C22 1.813(4) . ?
N1 C2 1.367(5) . ?
N1 C5 1.388(5) . ?
N2 C7 1.379(5) . ?
N2 C10 1.387(4) . ?
N3 C12 1.373(4) . ?
N3 C15 1.377(5) . ?
N4 C20 1.369(5) . ?
N4 C17 1.392(4) . ?
S1 C24 1.738(4) . ?
S1 C21 1.747(4) . ?
S2 C29 1.738(3) . ?
S2 C32 1.742(4) . ?
C1 C20 1.376(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.447(5) . ?
C3 C4 1.360(5) . ?
C3 C21 1.452(5) . ?
C4 C5 1.435(5) . ?
C4 H1 0.9500 . ?
C5 C6 1.387(5) . ?
C6 C7 1.392(5) . ?
C6 C37 1.504(5) . ?
C7 C8 1.443(5) . ?
C8 C9 1.353(5) . ?
C8 H2 0.9500 . ?
C9 C10 1.436(5) . ?
C9 H3 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C12 1.396(5) . ?
C11 C46 1.507(5) . ?
C12 C13 1.441(5) . ?
C13 C14 1.341(5) . ?
C13 H4 0.9500 . ?
C14 C15 1.441(5) . ?
C14 H5 0.9500 . ?
C15 C16 1.396(5) . ?
C16 C17 1.373(5) . ?
C16 C60 1.509(5) . ?
C17 C18 1.445(5) . ?
C18 C19 1.362(5) . ?
C18 H6 0.9500 . ?
C19 C29 1.451(5) . ?
C19 C20 1.453(5) . ?
C21 C22 1.371(5) . ?
C22 C23 1.443(5) . ?
C23 C28 1.408(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.390(5) . ?
C25 C26 1.388(6) . ?
C25 H7 0.9500 . ?
C26 C27 1.394(6) . ?
C26 H8 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H9 0.9500 . ?
C28 H10 0.9500 . ?
C29 C30 1.379(5) . ?
C30 C31 1.444(5) . ?
C31 C36 1.406(5) . ?
C31 C32 1.416(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.383(6) . ?
C33 H11 0.9500 . ?
C34 C35 1.409(6) . ?
C34 H12 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H13 0.9500 . ?
C36 H14 0.9500 . ?
C37 C42 1.392(6) . ?
C37 C38 1.405(6) . ?
C38 C39 1.400(6) . ?
C38 C43 1.518(8) . ?
C39 C40 1.391(8) . ?
C39 H15 0.9500 . ?
C40 C41 1.385(8) . ?
C40 C44 1.506(6) . ?
C41 C42 1.401(6) . ?
C41 H16 0.9500 . ?
C42 C45 1.500(7) . ?
C43 H17 0.9800 . ?
C43 H18 0.9800 . ?
C43 H19 0.9800 . ?
C44 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C45 H23 0.9800 . ?
C45 H24 0.9800 . ?
C45 H25 0.9800 . ?
C46 C47 1.377(6) . ?
C46 C51 1.394(6) . ?
C47 C48 1.409(5) . ?
C47 H26 0.9500 . ?
C48 C49 1.396(6) . ?
C48 C52 1.532(6) . ?
C49 C50 1.401(6) . ?
C49 H27 0.9500 . ?
C50 C51 1.396(5) . ?
C50 C56 1.545(6) . ?
C51 H28 0.9500 . ?
C52 C53 1.531(6) . ?
C52 C55 1.534(6) . ?
C52 C54 1.542(6) . ?
C53 H29 0.9800 . ?
C53 H30 0.9800 . ?
C53 H31 0.9800 . ?
C54 H32 0.9800 . ?
C54 H33 0.9800 . ?
C54 H34 0.9800 . ?
C55 H35 0.9800 . ?
C55 H36 0.9800 . ?
C55 H37 0.9800 . ?
C56 C58 1.522(7) . ?
C56 C57 1.526(8) . ?
C56 C59 1.540(6) . ?
C57 H38 0.9800 . ?
C57 H39 0.9800 . ?
C57 H40 0.9800 . ?
C58 H41 0.9800 . ?
C58 H42 0.9800 . ?
C58 H43 0.9800 . ?
C59 H44 0.9800 . ?
C59 H45 0.9800 . ?
C59 H46 0.9800 . ?
C60 C65 1.388(6) . ?
C60 C61 1.403(6) . ?
C61 C62 1.401(6) . ?
C61 C66 1.507(7) . ?
C62 C63 1.386(8) . ?
C62 H47 0.9500 . ?
C63 C64 1.384(8) . ?
C63 C67 1.533(6) . ?
C64 C65 1.399(6) . ?
C64 H48 0.9500 . ?
C65 C68 1.503(7) . ?
C66 H49 0.9800 . ?
C66 H50 0.9800 . ?
C66 H51 0.9800 . ?
C67 H52 0.9800 . ?
C67 H53 0.9800 . ?
C67 H54 0.9800 . ?
C68 H55 0.9800 . ?
C68 H56 0.9800 . ?
C68 H57 0.9800 . ?
C69 Cl4 1.731(5) . ?
C69 Cl2 1.743(5) . ?
C69 Cl1 1.762(5) . ?
C69 Cl3 1.769(5) . ?
C70 Cl6 1.693(9) . ?
C70 Cl7 1.753(10) . ?
C70 Cl8 1.751(9) . ?
C70 Cl5 1.774(10) . ?
C71 Cl10 1.760(7) . ?
C71 Cl11 1.766(7) . ?
C71 Cl12 1.773(8) . ?
C71 Cl9 1.773(9) . ?
C72 Cl13 1.619(13) . ?
C72 Cl14 1.713(9) . ?
C72 Cl16 1.812(13) . ?
C72 Cl15 1.877(13) . ?
C73 Cl19 1.657(13) . ?
C73 Cl18 1.668(12) . ?
C73 Cl17 1.678(13) . ?
C73 Cl20 1.700(13) . ?
C74 Cl23 1.708(15) . ?
C74 Cl21 1.755(15) . ?
C74 Cl24 1.753(14) . ?
C74 Cl22 1.760(15) . ?

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
N1 Ni1 N3 179.20(15) . . ?
N1 Ni1 N2 88.98(12) . . ?
N3 Ni1 N2 91.05(12) . . ?
N1 Ni1 N4 90.81(12) . . ?
N3 Ni1 N4 89.16(12) . . ?
N2 Ni1 N4 179.52(13) . . ?
O1 P1 C30 111.30(17) . . ?
O1 P1 C1 114.17(16) . . ?
C30 P1 C1 103.84(16) . . ?
O1 P1 C22 111.18(17) . . ?
C30 P1 C22 115.14(17) . . ?
C1 P1 C22 100.67(18) . . ?
C2 N1 C5 104.9(3) . . ?
C2 N1 Ni1 126.2(2) . . ?
C5 N1 Ni1 128.5(2) . . ?
C7 N2 C10 104.8(3) . . ?
C7 N2 Ni1 128.0(2) . . ?
C10 N2 Ni1 127.2(2) . . ?
C12 N3 C15 105.2(3) . . ?
C12 N3 Ni1 126.8(2) . . ?
C15 N3 Ni1 127.9(2) . . ?
C20 N4 C17 105.1(3) . . ?
C20 N4 Ni1 126.2(2) . . ?
C17 N4 Ni1 128.7(2) . . ?
C24 S1 C21 91.22(18) . . ?
C29 S2 C32 91.62(17) . . ?
C20 C1 C2 120.8(3) . . ?
C20 C1 P1 122.1(3) . . ?
C2 C1 P1 117.1(3) . . ?
N1 C2 C1 126.2(3) . . ?
N1 C2 C3 111.2(3) . . ?
C1 C2 C3 122.2(3) . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 C21 131.7(3) . . ?
C2 C3 C21 120.9(3) . . ?
C3 C4 C5 107.0(3) . . ?
C3 C4 H1 126.5 . . ?
C5 C4 H1 126.5 . . ?
C6 C5 N1 124.4(3) . . ?
C6 C5 C4 124.8(3) . . ?
N1 C5 C4 110.5(3) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 C37 118.3(3) . . ?
C7 C6 C37 120.6(3) . . ?
N2 C7 C6 126.0(3) . . ?
N2 C7 C8 110.8(3) . . ?
C6 C7 C8 123.2(3) . . ?
C9 C8 C7 106.6(3) . . ?
C9 C8 H2 126.7 . . ?
C7 C8 H2 126.7 . . ?
C8 C9 C10 107.3(3) . . ?
C8 C9 H3 126.4 . . ?
C10 C9 H3 126.4 . . ?
N2 C10 C11 124.8(3) . . ?
N2 C10 C9 110.5(3) . . ?
C11 C10 C9 124.4(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 C46 120.4(3) . . ?
C12 C11 C46 117.1(3) . . ?
N3 C12 C11 126.2(3) . . ?
N3 C12 C13 110.4(3) . . ?
C11 C12 C13 123.2(3) . . ?
C14 C13 C12 107.1(3) . . ?
C14 C13 H4 126.5 . . ?
C12 C13 H4 126.5 . . ?
C13 C14 C15 107.0(3) . . ?
C13 C14 H5 126.5 . . ?
C15 C14 H5 126.5 . . ?
N3 C15 C16 126.3(3) . . ?
N3 C15 C14 110.3(3) . . ?
C16 C15 C14 123.3(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 C60 120.4(3) . . ?
C15 C16 C60 118.0(3) . . ?
C16 C17 N4 124.7(3) . . ?
C16 C17 C18 124.4(3) . . ?
N4 C17 C18 110.3(3) . . ?
C19 C18 C17 107.0(3) . . ?
C19 C18 H6 126.5 . . ?
C17 C18 H6 126.5 . . ?
C18 C19 C29 131.3(3) . . ?
C18 C19 C20 106.2(3) . . ?
C29 C19 C20 122.4(3) . . ?
N4 C20 C1 125.9(3) . . ?
N4 C20 C19 111.2(3) . . ?
C1 C20 C19 122.4(3) . . ?
C22 C21 C3 127.1(3) . . ?
C22 C21 S1 112.5(3) . . ?
C3 C21 S1 120.0(3) . . ?
C21 C22 C23 112.9(3) . . ?
C21 C22 P1 114.2(3) . . ?
C23 C22 P1 132.4(3) . . ?
C28 C23 C24 118.0(3) . . ?
C28 C23 C22 130.7(3) . . ?
C24 C23 C22 111.2(3) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 S1 125.5(3) . . ?
C23 C24 S1 112.0(3) . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 H7 121.0 . . ?
C24 C25 H7 121.0 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H8 119.6 . . ?
C27 C26 H8 119.6 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H9 119.4 . . ?
C26 C27 H9 119.4 . . ?
C27 C28 C23 119.6(4) . . ?
C27 C28 H10 120.2 . . ?
C23 C28 H10 120.2 . . ?
C30 C29 C19 125.7(3) . . ?
C30 C29 S2 112.7(3) . . ?
C19 C29 S2 121.2(3) . . ?
C29 C30 C31 112.4(3) . . ?
C29 C30 P1 120.8(3) . . ?
C31 C30 P1 126.2(3) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 C30 129.5(3) . . ?
C32 C31 C30 111.7(3) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 S2 126.9(3) . . ?
C31 C32 S2 111.4(3) . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H11 120.8 . . ?
C32 C33 H11 120.8 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H12 119.8 . . ?
C35 C34 H12 119.8 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H13 119.3 . . ?
C34 C35 H13 119.3 . . ?
C35 C36 C31 119.2(3) . . ?
C35 C36 H14 120.4 . . ?
C31 C36 H14 120.4 . . ?
C42 C37 C38 120.5(4) . . ?
C42 C37 C6 119.7(4) . . ?
C38 C37 C6 119.7(4) . . ?
C39 C38 C37 118.4(5) . . ?
C39 C38 C43 120.3(4) . . ?
C37 C38 C43 121.3(4) . . ?
C40 C39 C38 122.2(5) . . ?
C40 C39 H15 118.9 . . ?
C38 C39 H15 118.9 . . ?
C39 C40 C41 117.8(4) . . ?
C39 C40 C44 119.8(5) . . ?
C41 C40 C44 122.3(6) . . ?
C40 C41 C42 122.0(5) . . ?
C40 C41 H16 119.0 . . ?
C42 C41 H16 119.0 . . ?
C37 C42 C41 118.9(4) . . ?
C37 C42 C45 121.1(4) . . ?
C41 C42 C45 120.0(4) . . ?
C38 C43 H17 109.5 . . ?
C38 C43 H18 109.5 . . ?
H17 C43 H18 109.5 . . ?
C38 C43 H19 109.5 . . ?
H17 C43 H19 109.5 . . ?
H18 C43 H19 109.5 . . ?
C40 C44 H20 109.5 . . ?
C40 C44 H21 109.5 . . ?
H20 C44 H21 109.5 . . ?
C40 C44 H22 109.5 . . ?
H20 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C42 C45 H23 109.5 . . ?
C42 C45 H24 109.5 . . ?
H23 C45 H24 109.5 . . ?
C42 C45 H25 109.5 . . ?
H23 C45 H25 109.5 . . ?
H24 C45 H25 109.5 . . ?
C47 C46 C51 120.7(3) . . ?
C47 C46 C11 118.7(3) . . ?
C51 C46 C11 120.4(3) . . ?
C46 C47 C48 121.0(4) . . ?
C46 C47 H26 119.5 . . ?
C48 C47 H26 119.5 . . ?
C49 C48 C47 117.3(4) . . ?
C49 C48 C52 124.6(3) . . ?
C47 C48 C52 118.2(4) . . ?
C50 C49 C48 122.6(3) . . ?
C50 C49 H27 118.7 . . ?
C48 C49 H27 118.7 . . ?
C51 C50 C49 118.2(4) . . ?
C51 C50 C56 121.8(4) . . ?
C49 C50 C56 120.1(3) . . ?
C46 C51 C50 120.2(4) . . ?
C46 C51 H28 119.9 . . ?
C50 C51 H28 119.9 . . ?
C48 C52 C53 110.1(3) . . ?
C48 C52 C55 112.2(4) . . ?
C53 C52 C55 108.9(4) . . ?
C48 C52 C54 108.4(3) . . ?
C53 C52 C54 109.7(4) . . ?
C55 C52 C54 107.5(4) . . ?
C52 C53 H29 109.5 . . ?
C52 C53 H30 109.5 . . ?
H29 C53 H30 109.5 . . ?
C52 C53 H31 109.5 . . ?
H29 C53 H31 109.5 . . ?
H30 C53 H31 109.5 . . ?
C52 C54 H32 109.5 . . ?
C52 C54 H33 109.5 . . ?
H32 C54 H33 109.5 . . ?
C52 C54 H34 109.5 . . ?
H32 C54 H34 109.5 . . ?
H33 C54 H34 109.5 . . ?
C52 C55 H35 109.5 . . ?
C52 C55 H36 109.5 . . ?
H35 C55 H36 109.5 . . ?
C52 C55 H37 109.5 . . ?
H35 C55 H37 109.5 . . ?
H36 C55 H37 109.5 . . ?
C58 C56 C57 111.0(5) . . ?
C58 C56 C59 108.3(4) . . ?
C57 C56 C59 106.9(4) . . ?
C58 C56 C50 108.9(4) . . ?
C57 C56 C50 112.3(4) . . ?
C59 C56 C50 109.3(3) . . ?
C56 C57 H38 109.5 . . ?
C56 C57 H39 109.5 . . ?
H38 C57 H39 109.5 . . ?
C56 C57 H40 109.5 . . ?
H38 C57 H40 109.5 . . ?
H39 C57 H40 109.5 . . ?
C56 C58 H41 109.5 . . ?
C56 C58 H42 109.5 . . ?
H41 C58 H42 109.5 . . ?
C56 C58 H43 109.5 . . ?
H41 C58 H43 109.5 . . ?
H42 C58 H43 109.5 . . ?
C56 C59 H44 109.5 . . ?
C56 C59 H45 109.5 . . ?
H44 C59 H45 109.5 . . ?
C56 C59 H46 109.5 . . ?
H44 C59 H46 109.5 . . ?
H45 C59 H46 109.5 . . ?
C65 C60 C61 120.5(3) . . ?
C65 C60 C16 120.0(4) . . ?
C61 C60 C16 119.5(4) . . ?
C62 C61 C60 118.3(4) . . ?
C62 C61 C66 119.8(4) . . ?
C60 C61 C66 121.8(3) . . ?
C63 C62 C61 122.1(5) . . ?
C63 C62 H47 118.9 . . ?
C61 C62 H47 118.9 . . ?
C64 C63 C62 118.0(4) . . ?
C64 C63 C67 120.8(5) . . ?
C62 C63 C67 121.2(5) . . ?
C63 C64 C65 121.8(4) . . ?
C63 C64 H48 119.1 . . ?
C65 C64 H48 119.1 . . ?
C60 C65 C64 119.2(4) . . ?
C60 C65 C68 122.0(3) . . ?
C64 C65 C68 118.8(4) . . ?
C61 C66 H49 109.5 . . ?
C61 C66 H50 109.5 . . ?
H49 C66 H50 109.5 . . ?
C61 C66 H51 109.5 . . ?
H49 C66 H51 109.5 . . ?
H50 C66 H51 109.5 . . ?
C63 C67 H52 109.5 . . ?
C63 C67 H53 109.5 . . ?
H52 C67 H53 109.5 . . ?
C63 C67 H54 109.5 . . ?
H52 C67 H54 109.5 . . ?
H53 C67 H54 109.5 . . ?
C65 C68 H55 109.5 . . ?
C65 C68 H56 109.5 . . ?
H55 C68 H56 109.5 . . ?
C65 C68 H57 109.5 . . ?
H55 C68 H57 109.5 . . ?
H56 C68 H57 109.5 . . ?
Cl4 C69 Cl2 113.0(3) . . ?
Cl4 C69 Cl1 110.2(3) . . ?
Cl2 C69 Cl1 111.0(3) . . ?
Cl4 C69 Cl3 108.0(3) . . ?
Cl2 C69 Cl3 106.5(3) . . ?
Cl1 C69 Cl3 107.9(3) . . ?
Cl6 C70 Cl7 103.8(5) . . ?
Cl6 C70 Cl8 114.8(5) . . ?
Cl7 C70 Cl8 106.9(5) . . ?
Cl6 C70 Cl5 111.3(6) . . ?
Cl7 C70 Cl5 108.3(5) . . ?
Cl8 C70 Cl5 111.1(5) . . ?
Cl10 C71 Cl11 109.8(4) . . ?
Cl10 C71 Cl12 108.9(5) . . ?
Cl11 C71 Cl12 109.4(4) . . ?
Cl10 C71 Cl9 109.2(4) . . ?
Cl11 C71 Cl9 109.5(5) . . ?
Cl12 C71 Cl9 110.0(5) . . ?
Cl13 C72 Cl14 117.7(8) . . ?
Cl13 C72 Cl16 109.4(6) . . ?
Cl14 C72 Cl16 109.6(6) . . ?
Cl13 C72 Cl15 110.2(6) . . ?
Cl14 C72 Cl15 106.9(6) . . ?
Cl16 C72 Cl15 101.9(7) . . ?
Cl19 C73 Cl18 114.9(8) . . ?
Cl19 C73 Cl17 116.5(9) . . ?
Cl18 C73 Cl17 108.9(8) . . ?
Cl19 C73 Cl20 96.4(7) . . ?
Cl18 C73 Cl20 112.8(9) . . ?
Cl17 C73 Cl20 106.5(8) . . ?
Cl23 C74 Cl21 109.5(9) . . ?
Cl23 C74 Cl24 112.6(10) . . ?
Cl21 C74 Cl24 112.8(10) . . ?
Cl23 C74 Cl22 108.6(10) . . ?
Cl21 C74 Cl22 105.5(8) . . ?
Cl24 C74 Cl22 107.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C20 -105.5(3) . . . . ?
C30 P1 C1 C20 15.9(4) . . . . ?
C22 P1 C1 C20 135.3(3) . . . . ?
O1 P1 C1 C2 74.7(3) . . . . ?
C30 P1 C1 C2 -163.9(3) . . . . ?
C22 P1 C1 C2 -44.5(3) . . . . ?
C5 N1 C2 C1 -176.9(4) . . . . ?
Ni1 N1 C2 C1 -4.0(6) . . . . ?
C5 N1 C2 C3 -3.1(4) . . . . ?
Ni1 N1 C2 C3 169.9(3) . . . . ?
C20 C1 C2 N1 18.6(6) . . . . ?
P1 C1 C2 N1 -161.6(3) . . . . ?
C20 C1 C2 C3 -154.6(4) . . . . ?
P1 C1 C2 C3 25.2(5) . . . . ?
N1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 174.7(4) . . . . ?
N1 C2 C3 C21 -167.9(3) . . . . ?
C1 C2 C3 C21 6.3(6) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C21 C3 C4 C5 168.8(4) . . . . ?
C2 N1 C5 C6 -170.5(4) . . . . ?
Ni1 N1 C5 C6 16.8(6) . . . . ?
C2 N1 C5 C4 4.4(4) . . . . ?
Ni1 N1 C5 C4 -168.3(3) . . . . ?
C3 C4 C5 C6 170.7(4) . . . . ?
C3 C4 C5 N1 -4.2(5) . . . . ?
N1 C5 C6 C7 0.2(6) . . . . ?
C4 C5 C6 C7 -174.0(4) . . . . ?
N1 C5 C6 C37 177.5(4) . . . . ?
C4 C5 C6 C37 3.3(6) . . . . ?
C10 N2 C7 C6 177.7(4) . . . . ?
Ni1 N2 C7 C6 -1.0(6) . . . . ?
C10 N2 C7 C8 0.0(4) . . . . ?
Ni1 N2 C7 C8 -178.8(3) . . . . ?
C5 C6 C7 N2 -8.1(6) . . . . ?
C37 C6 C7 N2 174.6(4) . . . . ?
C5 C6 C7 C8 169.3(4) . . . . ?
C37 C6 C7 C8 -7.9(6) . . . . ?
N2 C7 C8 C9 0.7(5) . . . . ?
C6 C7 C8 C9 -177.2(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C7 N2 C10 C11 172.6(4) . . . . ?
Ni1 N2 C10 C11 -8.7(6) . . . . ?
C7 N2 C10 C9 -0.6(4) . . . . ?
Ni1 N2 C10 C9 178.1(3) . . . . ?
C8 C9 C10 N2 1.0(5) . . . . ?
C8 C9 C10 C11 -172.2(4) . . . . ?
N2 C10 C11 C12 -4.6(6) . . . . ?
C9 C10 C11 C12 167.7(4) . . . . ?
N2 C10 C11 C46 -176.5(4) . . . . ?
C9 C10 C11 C46 -4.3(6) . . . . ?
C15 N3 C12 C11 -175.7(4) . . . . ?
Ni1 N3 C12 C11 3.4(6) . . . . ?
C15 N3 C12 C13 -0.8(4) . . . . ?
Ni1 N3 C12 C13 178.3(3) . . . . ?
C10 C11 C12 N3 7.4(6) . . . . ?
C46 C11 C12 N3 179.6(4) . . . . ?
C10 C11 C12 C13 -166.9(4) . . . . ?
C46 C11 C12 C13 5.3(6) . . . . ?
N3 C12 C13 C14 0.2(5) . . . . ?
C11 C12 C13 C14 175.4(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 N3 C15 C16 -175.4(4) . . . . ?
Ni1 N3 C15 C16 5.6(6) . . . . ?
C12 N3 C15 C14 1.0(4) . . . . ?
Ni1 N3 C15 C14 -178.0(3) . . . . ?
C13 C14 C15 N3 -0.9(5) . . . . ?
C13 C14 C15 C16 175.6(4) . . . . ?
N3 C15 C16 C17 4.6(7) . . . . ?
C14 C15 C16 C17 -171.3(4) . . . . ?
N3 C15 C16 C60 178.6(4) . . . . ?
C14 C15 C16 C60 2.7(6) . . . . ?
C15 C16 C17 N4 -2.6(6) . . . . ?
C60 C16 C17 N4 -176.4(4) . . . . ?
C15 C16 C17 C18 168.5(4) . . . . ?
C60 C16 C17 C18 -5.3(6) . . . . ?
C20 N4 C17 C16 169.1(4) . . . . ?
Ni1 N4 C17 C16 -9.6(6) . . . . ?
C20 N4 C17 C18 -3.0(4) . . . . ?
Ni1 N4 C17 C18 178.2(3) . . . . ?
C16 C17 C18 C19 -168.4(4) . . . . ?
N4 C17 C18 C19 3.8(5) . . . . ?
C17 C18 C19 C29 173.8(4) . . . . ?
C17 C18 C19 C20 -2.9(4) . . . . ?
C17 N4 C20 C1 173.1(4) . . . . ?
Ni1 N4 C20 C1 -8.0(6) . . . . ?
C17 N4 C20 C19 1.2(4) . . . . ?
Ni1 N4 C20 C19 180.0(3) . . . . ?
C2 C1 C20 N4 -12.2(6) . . . . ?
P1 C1 C20 N4 168.0(3) . . . . ?
C2 C1 C20 C19 159.0(4) . . . . ?
P1 C1 C20 C19 -20.8(5) . . . . ?
C18 C19 C20 N4 1.1(4) . . . . ?
C29 C19 C20 N4 -175.9(3) . . . . ?
C18 C19 C20 C1 -171.2(4) . . . . ?
C29 C19 C20 C1 11.8(6) . . . . ?
C4 C3 C21 C22 -175.5(4) . . . . ?
C2 C3 C21 C22 -10.5(6) . . . . ?
C4 C3 C21 S1 -2.3(6) . . . . ?
C2 C3 C21 S1 162.8(3) . . . . ?
C24 S1 C21 C22 2.3(3) . . . . ?
C24 S1 C21 C3 -171.9(3) . . . . ?
C3 C21 C22 C23 170.1(4) . . . . ?
S1 C21 C22 C23 -3.6(4) . . . . ?
C3 C21 C22 P1 -17.3(5) . . . . ?
S1 C21 C22 P1 169.0(2) . . . . ?
O1 P1 C22 C21 -81.8(3) . . . . ?
C30 P1 C22 C21 150.5(3) . . . . ?
C1 P1 C22 C21 39.5(3) . . . . ?
O1 P1 C22 C23 88.9(4) . . . . ?
C30 P1 C22 C23 -38.8(4) . . . . ?
C1 P1 C22 C23 -149.7(4) . . . . ?
C21 C22 C23 C28 -172.1(4) . . . . ?
P1 C22 C23 C28 17.1(7) . . . . ?
C21 C22 C23 C24 3.3(5) . . . . ?
P1 C22 C23 C24 -167.5(3) . . . . ?
C28 C23 C24 C25 -1.2(6) . . . . ?
C22 C23 C24 C25 -177.2(4) . . . . ?
C28 C23 C24 S1 174.5(3) . . . . ?
C22 C23 C24 S1 -1.5(4) . . . . ?
C21 S1 C24 C25 175.2(4) . . . . ?
C21 S1 C24 C23 -0.4(3) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
S1 C24 C25 C26 -173.7(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C23 1.3(7) . . . . ?
C24 C23 C28 C27 -0.2(6) . . . . ?
C22 C23 C28 C27 174.9(4) . . . . ?
C18 C19 C29 C30 -174.7(4) . . . . ?
C20 C19 C29 C30 1.5(6) . . . . ?
C18 C19 C29 S2 -2.8(6) . . . . ?
C20 C19 C29 S2 173.3(3) . . . . ?
C32 S2 C29 C30 3.1(3) . . . . ?
C32 S2 C29 C19 -169.7(3) . . . . ?
C19 C29 C30 C31 167.3(4) . . . . ?
S2 C29 C30 C31 -5.2(4) . . . . ?
C19 C29 C30 P1 -3.8(6) . . . . ?
S2 C29 C30 P1 -176.3(2) . . . . ?
O1 P1 C30 C29 119.5(3) . . . . ?
C1 P1 C30 C29 -3.8(4) . . . . ?
C22 P1 C30 C29 -112.9(3) . . . . ?
O1 P1 C30 C31 -50.3(4) . . . . ?
C1 P1 C30 C31 -173.6(3) . . . . ?
C22 P1 C30 C31 77.3(4) . . . . ?
C29 C30 C31 C36 -171.9(4) . . . . ?
P1 C30 C31 C36 -1.4(6) . . . . ?
C29 C30 C31 C32 5.0(5) . . . . ?
P1 C30 C31 C32 175.5(3) . . . . ?
C36 C31 C32 C33 -4.5(6) . . . . ?
C30 C31 C32 C33 178.2(3) . . . . ?
C36 C31 C32 S2 174.7(3) . . . . ?
C30 C31 C32 S2 -2.6(4) . . . . ?
C29 S2 C32 C33 178.9(4) . . . . ?
C29 S2 C32 C31 -0.2(3) . . . . ?
C31 C32 C33 C34 2.0(6) . . . . ?
S2 C32 C33 C34 -177.0(3) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
C34 C35 C36 C31 -0.7(6) . . . . ?
C32 C31 C36 C35 3.7(6) . . . . ?
C30 C31 C36 C35 -179.5(4) . . . . ?
C5 C6 C37 C42 102.2(4) . . . . ?
C7 C6 C37 C42 -80.5(5) . . . . ?
C5 C6 C37 C38 -75.2(5) . . . . ?
C7 C6 C37 C38 102.2(4) . . . . ?
C42 C37 C38 C39 -4.0(6) . . . . ?
C6 C37 C38 C39 173.3(3) . . . . ?
C42 C37 C38 C43 174.9(4) . . . . ?
C6 C37 C38 C43 -7.8(6) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C43 C38 C39 C40 -177.6(4) . . . . ?
C38 C39 C40 C41 2.2(6) . . . . ?
C38 C39 C40 C44 -177.2(4) . . . . ?
C39 C40 C41 C42 -3.1(6) . . . . ?
C44 C40 C41 C42 176.3(4) . . . . ?
C38 C37 C42 C41 3.2(5) . . . . ?
C6 C37 C42 C41 -174.1(3) . . . . ?
C38 C37 C42 C45 -177.8(4) . . . . ?
C6 C37 C42 C45 4.9(5) . . . . ?
C40 C41 C42 C37 0.5(6) . . . . ?
C40 C41 C42 C45 -178.6(4) . . . . ?
C10 C11 C46 C47 71.2(5) . . . . ?
C12 C11 C46 C47 -101.2(4) . . . . ?
C10 C11 C46 C51 -114.3(4) . . . . ?
C12 C11 C46 C51 73.3(5) . . . . ?
C51 C46 C47 C48 -1.2(5) . . . . ?
C11 C46 C47 C48 173.3(3) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C46 C47 C48 C52 -178.6(3) . . . . ?
C47 C48 C49 C50 0.2(5) . . . . ?
C52 C48 C49 C50 179.9(3) . . . . ?
C48 C49 C50 C51 -1.4(5) . . . . ?
C48 C49 C50 C56 179.5(3) . . . . ?
C47 C46 C51 C50 -0.1(5) . . . . ?
C11 C46 C51 C50 -174.5(3) . . . . ?
C49 C50 C51 C46 1.3(5) . . . . ?
C56 C50 C51 C46 -179.6(3) . . . . ?
C49 C48 C52 C53 -121.1(4) . . . . ?
C47 C48 C52 C53 58.5(5) . . . . ?
C49 C48 C52 C55 0.3(5) . . . . ?
C47 C48 C52 C55 180.0(4) . . . . ?
C49 C48 C52 C54 118.9(4) . . . . ?
C47 C48 C52 C54 -61.4(5) . . . . ?
C51 C50 C56 C58 -114.4(5) . . . . ?
C49 C50 C56 C58 64.7(6) . . . . ?
C51 C50 C56 C57 9.0(6) . . . . ?
C49 C50 C56 C57 -171.9(4) . . . . ?
C51 C50 C56 C59 127.5(4) . . . . ?
C49 C50 C56 C59 -53.5(5) . . . . ?
C17 C16 C60 C65 -109.0(4) . . . . ?
C15 C16 C60 C65 77.0(5) . . . . ?
C17 C16 C60 C61 73.5(5) . . . . ?
C15 C16 C60 C61 -100.5(4) . . . . ?
C65 C60 C61 C62 2.7(5) . . . . ?
C16 C60 C61 C62 -179.9(3) . . . . ?
C65 C60 C61 C66 -175.0(3) . . . . ?
C16 C60 C61 C66 2.4(5) . . . . ?
C60 C61 C62 C63 -0.9(6) . . . . ?
C66 C61 C62 C63 176.8(4) . . . . ?
C61 C62 C63 C64 -2.6(7) . . . . ?
C61 C62 C63 C67 178.5(5) . . . . ?
C62 C63 C64 C65 4.4(7) . . . . ?
C67 C63 C64 C65 -176.7(5) . . . . ?
C61 C60 C65 C64 -0.9(6) . . . . ?
C16 C60 C65 C64 -178.4(3) . . . . ?
C61 C60 C65 C68 179.9(4) . . . . ?
C16 C60 C65 C68 2.5(5) . . . . ?
C63 C64 C65 C60 -2.7(6) . . . . ?
C63 C64 C65 C68 176.4(4) . . . . ?

_refine_diff_density_max         2.162
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_1022kf
_database_code_depnum_ccdc_archive 'CCDC 1572118'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H57 N4 Ni O P, 2(C6 H6)'
_chemical_formula_sum            'C80 H69 N4 Ni O2 P'
_chemical_formula_weight         1208.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.046(2)
_cell_length_b                   11.8202(17)
_cell_length_c                   31.451(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.756(4)
_cell_angle_gamma                90
_cell_volume                     6279.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3932
_cell_measurement_theta_min      31.0
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            40182
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         6.571
_diffrn_reflns_theta_max         68.331
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             11264
_reflns_number_gt                9197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+14.1185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     876
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.42099(3) 0.66231(5) 0.34346(2) 0.02937(18) Uani 1 1 d . . . . .
N1 N 0.41562(17) 0.7000(3) 0.40248(10) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.31004(17) 0.6959(3) 0.32940(10) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.42793(17) 0.6297(3) 0.28405(10) 0.0302(7) Uani 1 1 d . . . . .
N4 N 0.53218(17) 0.6303(3) 0.35770(10) 0.0312(7) Uani 1 1 d . . . . .
P1 P 0.59917(7) 0.56896(10) 0.48533(4) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.46589(17) 0.7492(3) 0.55207(9) 0.0503(8) Uani 1 1 d . . . . .
O2 O 0.79147(15) 0.6072(3) 0.42862(9) 0.0439(7) Uani 1 1 d . U . . .
C1 C 0.4701(2) 0.6749(4) 0.43771(13) 0.0379(9) Uani 1 1 d . . . . .
C2 C 0.4472(2) 0.7247(4) 0.47590(13) 0.0417(10) Uani 1 1 d . . . . .
C3 C 0.3782(2) 0.7815(4) 0.46391(14) 0.0441(10) Uani 1 1 d . . . . .
H1 H 0.3490 0.8244 0.4819 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3584(2) 0.7634(3) 0.41861(12) 0.0359(9) Uani 1 1 d . . . . .
C5 C 0.2868(2) 0.7950(3) 0.39529(13) 0.0348(8) Uani 1 1 d . . . . .
C6 C 0.2633(2) 0.7547(3) 0.35417(12) 0.0322(8) Uani 1 1 d . . . . .
C7 C 0.1838(2) 0.7645(3) 0.33193(13) 0.0338(8) Uani 1 1 d . . . . .
H2 H 0.1406 0.8020 0.3420 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1826(2) 0.7102(3) 0.29427(12) 0.0350(9) Uani 1 1 d . . . . .
H3 H 0.1377 0.7001 0.2732 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2614(2) 0.6700(3) 0.29165(12) 0.0308(8) Uani 1 1 d . . . . .
C10 C 0.2866(2) 0.6271(3) 0.25482(12) 0.0320(8) Uani 1 1 d . . . . .
C11 C 0.3661(2) 0.6129(3) 0.25137(12) 0.0307(8) Uani 1 1 d . . . . .
C12 C 0.3970(2) 0.5890(3) 0.21197(12) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.3669 0.5708 0.1852 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4763(2) 0.5971(3) 0.22003(12) 0.0342(8) Uani 1 1 d . . . . .
H5 H 0.5126 0.5890 0.1998 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4956(2) 0.6202(3) 0.26492(12) 0.0301(8) Uani 1 1 d . . . . .
C15 C 0.5727(2) 0.6234(3) 0.28591(12) 0.0316(8) Uani 1 1 d . . . . .
C16 C 0.5886(2) 0.6250(3) 0.33011(12) 0.0329(8) Uani 1 1 d . . . . .
C17 C 0.6657(2) 0.6104(4) 0.35344(13) 0.0382(9) Uani 1 1 d . . . . .
H6 H 0.7143 0.6066 0.3418 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6562(2) 0.6028(4) 0.39532(13) 0.0372(9) Uani 1 1 d . . . . .
C19 C 0.5729(2) 0.6137(3) 0.39794(12) 0.0351(9) Uani 1 1 d . . . . .
C20 C 0.5424(2) 0.6233(4) 0.43659(13) 0.0396(9) Uani 1 1 d . . . . .
C21 C 0.4946(2) 0.7102(4) 0.51650(13) 0.0435(10) Uani 1 1 d . . . . .
C22 C 0.5641(2) 0.6507(4) 0.52599(13) 0.0413(9) Uani 1 1 d . . . . .
C23 C 0.5778(2) 0.6465(4) 0.57243(13) 0.0422(10) Uani 1 1 d . . . . .
C24 C 0.5181(3) 0.7098(4) 0.58610(13) 0.0453(10) Uani 1 1 d . . . . .
C25 C 0.5087(3) 0.7281(5) 0.62874(14) 0.0531(12) Uani 1 1 d . . . . .
H7 H 0.4668 0.7728 0.6368 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5646(3) 0.6770(5) 0.65869(15) 0.0587(13) Uani 1 1 d . . . . .
H8 H 0.5623 0.6885 0.6884 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6245(3) 0.6084(4) 0.64597(14) 0.0538(12) Uani 1 1 d . . . . .
H9 H 0.6606 0.5719 0.6673 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6322(3) 0.5928(4) 0.60331(14) 0.0475(11) Uani 1 1 d . . . . .
H10 H 0.6732 0.5468 0.5951 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7124(2) 0.6018(4) 0.43355(13) 0.0390(9) Uani 1 1 d . U . . .
C30 C 0.6995(2) 0.6022(3) 0.47509(13) 0.0384(9) Uani 1 1 d . U . . .
C31 C 0.7777(3) 0.6037(4) 0.49993(14) 0.0441(10) Uani 1 1 d . U . . .
C32 C 0.8306(2) 0.6077(4) 0.47020(15) 0.0467(11) Uani 1 1 d . U . . .
C33 C 0.9121(3) 0.6098(4) 0.48017(17) 0.0567(13) Uani 1 1 d . U . . .
H11 H 0.9465 0.6111 0.4588 0.068 Uiso 1 1 calc R U . . .
C34 C 0.9401(3) 0.6099(5) 0.52368(19) 0.0656(15) Uani 1 1 d . U . . .
H12 H 0.9956 0.6109 0.5325 0.079 Uiso 1 1 calc R U . . .
C35 C 0.8901(3) 0.6087(4) 0.55433(18) 0.0650(15) Uani 1 1 d . U . . .
H13 H 0.9121 0.6095 0.5837 0.078 Uiso 1 1 calc R U . . .
C36 C 0.8081(3) 0.6062(4) 0.54361(15) 0.0542(12) Uani 1 1 d . U . . .
H14 H 0.7741 0.6061 0.5651 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2327(2) 0.8692(3) 0.41705(13) 0.0365(9) Uani 1 1 d . . . . .
C38 C 0.2446(2) 0.9870(4) 0.41756(14) 0.0424(10) Uani 1 1 d . . . . .
C39 C 0.1976(2) 1.0545(4) 0.43977(15) 0.0478(11) Uani 1 1 d . . . . .
H15 H 0.2057 1.1341 0.4402 0.057 Uiso 1 1 calc R U . . .
C40 C 0.1391(2) 1.0098(4) 0.46134(15) 0.0449(10) Uani 1 1 d . . . . .
C41 C 0.1286(2) 0.8939(4) 0.46091(14) 0.0422(10) Uani 1 1 d . . . . .
H16 H 0.0891 0.8623 0.4760 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1742(2) 0.8218(4) 0.43904(13) 0.0377(9) Uani 1 1 d . . . . .
C43 C 0.3101(3) 1.0401(4) 0.39625(17) 0.0550(12) Uani 1 1 d . . . . .
H17 H 0.3376 0.9812 0.3820 0.082 Uiso 1 1 calc R U . . .
H18 H 0.2874 1.0957 0.3749 0.082 Uiso 1 1 calc R U . . .
H19 H 0.3478 1.0779 0.4180 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0902(3) 1.0853(5) 0.48605(19) 0.0644(14) Uani 1 1 d . . . . .
H20 H 0.1056 1.1643 0.4827 0.097 Uiso 1 1 calc R U . . .
H21 H 0.0340 1.0760 0.4750 0.097 Uiso 1 1 calc R U . . .
H22 H 0.0990 1.0647 0.5165 0.097 Uiso 1 1 calc R U . . .
C45 C 0.1621(3) 0.6962(4) 0.44027(15) 0.0478(11) Uani 1 1 d . . . . .
H23 H 0.1987 0.6587 0.4233 0.072 Uiso 1 1 calc R U . . .
H24 H 0.1721 0.6698 0.4700 0.072 Uiso 1 1 calc R U . . .
H25 H 0.1074 0.6781 0.4282 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2295(2) 0.6110(3) 0.21434(12) 0.0331(8) Uani 1 1 d . . . . .
C47 C 0.2353(2) 0.6830(3) 0.17967(12) 0.0358(9) Uani 1 1 d . . . . .
H26 H 0.2696 0.7467 0.1835 0.043 Uiso 1 1 calc R U . . .
C48 C 0.1920(2) 0.6634(4) 0.13967(13) 0.0387(9) Uani 1 1 d . . . . .
C49 C 0.1408(2) 0.5708(4) 0.13573(13) 0.0373(9) Uani 1 1 d . . . . .
H27 H 0.1112 0.5555 0.1085 0.045 Uiso 1 1 calc R U . . .
C50 C 0.1311(2) 0.5003(4) 0.16982(12) 0.0359(9) Uani 1 1 d . . . . .
C51 C 0.17708(19) 0.5224(3) 0.20928(12) 0.0320(8) Uani 1 1 d . . . . .
H28 H 0.1719 0.4749 0.2331 0.038 Uiso 1 1 calc R U . . .
C52 C 0.2028(3) 0.7382(4) 0.10107(14) 0.0470(11) Uani 1 1 d D . . . .
C53 C 0.2601(5) 0.8380(7) 0.1117(2) 0.056(2) Uani 0.639(8) 1 d D . P A 1
H29 H 0.3106 0.8098 0.1265 0.083 Uiso 0.639(8) 1 calc R U P A 1
H30 H 0.2692 0.8757 0.0850 0.083 Uiso 0.639(8) 1 calc R U P A 1
H31 H 0.2371 0.8919 0.1301 0.083 Uiso 0.639(8) 1 calc R U P A 1
C54 C 0.2435(4) 0.6639(6) 0.0679(2) 0.0481(19) Uani 0.639(8) 1 d D . P A 1
H32 H 0.2946 0.6357 0.0819 0.072 Uiso 0.639(8) 1 calc R U P A 1
H33 H 0.2091 0.5999 0.0583 0.072 Uiso 0.639(8) 1 calc R U P A 1
H34 H 0.2518 0.7105 0.0432 0.072 Uiso 0.639(8) 1 calc R U P A 1
C55 C 0.1254(4) 0.7792(8) 0.0783(3) 0.056(2) Uani 0.639(8) 1 d D . P A 1
H35 H 0.1347 0.8266 0.0539 0.084 Uiso 0.639(8) 1 calc R U P A 1
H36 H 0.0925 0.7142 0.0680 0.084 Uiso 0.639(8) 1 calc R U P A 1
H37 H 0.0981 0.8237 0.0982 0.084 Uiso 0.639(8) 1 calc R U P A 1
C153 C 0.1658(10) 0.8595(12) 0.1119(5) 0.075(5) Uani 0.361(8) 1 d D . P A 2
H38 H 0.1094 0.8506 0.1143 0.112 Uiso 0.361(8) 1 calc R U P A 2
H39 H 0.1935 0.8881 0.1391 0.112 Uiso 0.361(8) 1 calc R U P A 2
H40 H 0.1722 0.9133 0.0889 0.112 Uiso 0.361(8) 1 calc R U P A 2
C154 C 0.2869(8) 0.7506(15) 0.0975(5) 0.070(5) Uani 0.361(8) 1 d D . P A 2
H41 H 0.3153 0.7752 0.1251 0.105 Uiso 0.361(8) 1 calc R U P A 2
H42 H 0.3082 0.6778 0.0895 0.105 Uiso 0.361(8) 1 calc R U P A 2
H43 H 0.2937 0.8070 0.0755 0.105 Uiso 0.361(8) 1 calc R U P A 2
C155 C 0.1515(10) 0.7001(16) 0.0602(4) 0.080(6) Uani 0.361(8) 1 d D . P A 2
H44 H 0.0963 0.6941 0.0655 0.120 Uiso 0.361(8) 1 calc R U P A 2
H45 H 0.1554 0.7555 0.0374 0.120 Uiso 0.361(8) 1 calc R U P A 2
H46 H 0.1699 0.6263 0.0514 0.120 Uiso 0.361(8) 1 calc R U P A 2
C56 C 0.0778(2) 0.3951(4) 0.16319(14) 0.0454(11) Uani 1 1 d . . . . .
C57 C 0.0423(3) 0.3654(5) 0.20444(16) 0.0622(14) Uani 1 1 d . . . . .
H47 H 0.0852 0.3524 0.2280 0.093 Uiso 1 1 calc R U . . .
H48 H 0.0092 0.4282 0.2119 0.093 Uiso 1 1 calc R U . . .
H49 H 0.0101 0.2968 0.1996 0.093 Uiso 1 1 calc R U . . .
C58 C 0.1280(3) 0.2951(5) 0.1529(3) 0.088(2) Uani 1 1 d . . . . .
H50 H 0.1722 0.2854 0.1759 0.132 Uiso 1 1 calc R U . . .
H51 H 0.0954 0.2265 0.1504 0.132 Uiso 1 1 calc R U . . .
H52 H 0.1486 0.3090 0.1258 0.132 Uiso 1 1 calc R U . . .
C59 C 0.0086(3) 0.4138(6) 0.12858(19) 0.088(2) Uani 1 1 d . . . . .
H53 H -0.0224 0.4788 0.1362 0.132 Uiso 1 1 calc R U . . .
H54 H 0.0282 0.4288 0.1012 0.132 Uiso 1 1 calc R U . . .
H55 H -0.0249 0.3462 0.1258 0.132 Uiso 1 1 calc R U . . .
C60 C 0.6408(2) 0.6115(3) 0.26074(12) 0.0348(9) Uani 1 1 d . . . . .
C61 C 0.6622(2) 0.5038(4) 0.24805(14) 0.0452(11) Uani 1 1 d . . . . .
C62 C 0.7281(3) 0.4931(4) 0.22742(18) 0.0608(14) Uani 1 1 d . . . . .
H56 H 0.7430 0.4199 0.2190 0.073 Uiso 1 1 calc R U . . .
C63 C 0.7735(3) 0.5847(5) 0.21850(19) 0.0646(16) Uani 1 1 d . . . . .
C64 C 0.7501(2) 0.6921(4) 0.23091(15) 0.0499(12) Uani 1 1 d . . . . .
H57 H 0.7799 0.7565 0.2246 0.060 Uiso 1 1 calc R U . . .
C65 C 0.6845(2) 0.7069(4) 0.25218(13) 0.0379(9) Uani 1 1 d . . . . .
C66 C 0.6152(3) 0.4012(4) 0.25763(17) 0.0524(12) Uani 1 1 d . . . . .
H58 H 0.5706 0.4245 0.2723 0.079 Uiso 1 1 calc R U . . .
H59 H 0.5950 0.3629 0.2307 0.079 Uiso 1 1 calc R U . . .
H60 H 0.6493 0.3493 0.2761 0.079 Uiso 1 1 calc R U . . .
C67 C 0.8458(3) 0.5696(6) 0.1962(3) 0.103(3) Uani 1 1 d . . . . .
H61 H 0.8702 0.6435 0.1926 0.155 Uiso 1 1 calc R U . . .
H62 H 0.8839 0.5204 0.2135 0.155 Uiso 1 1 calc R U . . .
H63 H 0.8303 0.5352 0.1679 0.155 Uiso 1 1 calc R U . . .
C68 C 0.6633(2) 0.8226(3) 0.26658(13) 0.0390(9) Uani 1 1 d . . . . .
H64 H 0.6158 0.8178 0.2809 0.058 Uiso 1 1 calc R U . . .
H65 H 0.7073 0.8529 0.2866 0.058 Uiso 1 1 calc R U . . .
H66 H 0.6530 0.8727 0.2416 0.058 Uiso 1 1 calc R U . . .
C69 C 0.5963(3) 0.9069(4) 0.38186(16) 0.0528(12) Uani 1 1 d . . . . .
H67 H 0.5855 0.8964 0.3517 0.063 Uiso 1 1 calc R U . . .
C70 C 0.5383(3) 0.9439(5) 0.4038(2) 0.0653(14) Uani 1 1 d . . . . .
H68 H 0.4870 0.9571 0.3888 0.078 Uiso 1 1 calc R U . . .
C71 C 0.5516(4) 0.9622(5) 0.4461(2) 0.0790(18) Uani 1 1 d . . . . .
H69 H 0.5106 0.9928 0.4604 0.095 Uiso 1 1 calc R U . . .
C72 C 0.6213(5) 0.9382(6) 0.4683(2) 0.084(2) Uani 1 1 d . . . . .
H70 H 0.6290 0.9475 0.4985 0.101 Uiso 1 1 calc R U . . .
C73 C 0.6837(4) 0.8992(6) 0.4475(3) 0.102(3) Uani 1 1 d . . . . .
H71 H 0.7340 0.8829 0.4631 0.122 Uiso 1 1 calc R U . . .
C74 C 0.6694(3) 0.8848(6) 0.4025(2) 0.0803(19) Uani 1 1 d . . . . .
H72 H 0.7104 0.8601 0.3871 0.096 Uiso 1 1 calc R U . . .
C156 C 0.0726(10) 0.4579(11) 0.3263(5) 0.085(3) Uani 0.676(10) 1 d . U P B 1
H73 H 0.1265 0.4773 0.3346 0.102 Uiso 0.676(10) 1 calc R U P B 1
C157 C -0.0241(10) 0.3132(13) 0.3131(5) 0.092(4) Uani 0.676(10) 1 d . U P B 1
H74 H -0.0355 0.2345 0.3131 0.110 Uiso 0.676(10) 1 calc R U P B 1
C158 C 0.0135(7) 0.5371(9) 0.3151(4) 0.078(3) Uani 0.676(10) 1 d . U P B 1
H75 H 0.0269 0.6151 0.3168 0.093 Uiso 0.676(10) 1 calc R U P B 1
C159 C -0.0664(7) 0.5063(11) 0.3013(4) 0.089(3) Uani 0.676(10) 1 d . U P B 1
H76 H -0.1047 0.5632 0.2928 0.107 Uiso 0.676(10) 1 calc R U P B 1
C160 C 0.0453(9) 0.3493(11) 0.3240(4) 0.094(3) Uani 0.676(10) 1 d . U P B 1
H77 H 0.0843 0.2927 0.3317 0.112 Uiso 0.676(10) 1 calc R U P B 1
C161 C -0.0878(9) 0.3979(11) 0.3003(4) 0.100(3) Uani 0.676(10) 1 d . U P B 1
H78 H -0.1411 0.3756 0.2918 0.121 Uiso 0.676(10) 1 calc R U P B 1
C166 C 0.1218(19) 0.449(3) 0.3295(9) 0.100(5) Uani 0.324(10) 1 d . U P B 2
H79 H 0.1716 0.4858 0.3318 0.120 Uiso 0.324(10) 1 calc R U P B 2
C165 C 0.1089(17) 0.3334(19) 0.3360(7) 0.089(5) Uani 0.324(10) 1 d . U P B 2
H80 H 0.1535 0.2859 0.3439 0.106 Uiso 0.324(10) 1 calc R U P B 2
C164 C 0.0310(17) 0.283(2) 0.3312(8) 0.091(5) Uani 0.324(10) 1 d . U P B 2
H81 H 0.0281 0.2055 0.3387 0.109 Uiso 0.324(10) 1 calc R U P B 2
C163 C -0.052(2) 0.345(3) 0.3144(12) 0.091(5) Uani 0.324(10) 1 d . U P B 2
H82 H -0.1023 0.3112 0.3070 0.109 Uiso 0.324(10) 1 calc R U P B 2
C167 C 0.050(2) 0.497(3) 0.3195(13) 0.096(5) Uani 0.324(10) 1 d . U P B 2
H83 H 0.0535 0.5759 0.3151 0.115 Uiso 0.324(10) 1 calc R U P B 2
C162 C -0.0344(18) 0.453(3) 0.3134(9) 0.097(4) Uani 0.324(10) 1 d . U P B 2
H84 H -0.0764 0.5064 0.3087 0.116 Uiso 0.324(10) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.923(3) . ?
Ni1 N2 1.925(3) . ?
Ni1 N4 1.925(3) . ?
Ni1 N3 1.927(3) . ?
N1 C1 1.378(5) . ?
N1 C4 1.380(5) . ?
N2 C6 1.376(5) . ?
N2 C9 1.387(5) . ?
N3 C14 1.376(5) . ?
N3 C11 1.384(4) . ?
N4 C19 1.373(5) . ?
N4 C16 1.382(5) . ?
P1 C22 1.769(4) . ?
P1 C20 1.816(4) . ?
P1 C30 1.826(4) . ?
O1 C21 1.360(5) . ?
O1 C24 1.377(5) . ?
O2 C29 1.379(5) . ?
O2 C32 1.385(5) . ?
C1 C20 1.381(6) . ?
C1 C2 1.438(6) . ?
C2 C3 1.364(6) . ?
C2 C21 1.426(6) . ?
C3 C4 1.435(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(5) . ?
C5 C6 1.385(5) . ?
C5 C37 1.502(6) . ?
C6 C7 1.443(5) . ?
C7 C8 1.345(6) . ?
C7 H2 0.9500 . ?
C8 C9 1.438(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.384(5) . ?
C10 C11 1.385(5) . ?
C10 C46 1.506(5) . ?
C11 C12 1.438(5) . ?
C12 C13 1.346(5) . ?
C12 H4 0.9500 . ?
C13 C14 1.432(5) . ?
C13 H5 0.9500 . ?
C14 C15 1.389(5) . ?
C15 C16 1.380(5) . ?
C15 C60 1.497(5) . ?
C16 C17 1.427(5) . ?
C17 C18 1.352(6) . ?
C17 H6 0.9500 . ?
C18 C29 1.433(5) . ?
C18 C19 1.438(5) . ?
C19 C20 1.390(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.449(6) . ?
C23 C24 1.379(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.389(6) . ?
C25 C26 1.385(7) . ?
C25 H7 0.9500 . ?
C26 C27 1.404(7) . ?
C26 H8 0.9500 . ?
C27 C28 1.378(7) . ?
C27 H9 0.9500 . ?
C28 H10 0.9500 . ?
C29 C30 1.354(6) . ?
C30 C31 1.451(5) . ?
C31 C32 1.385(7) . ?
C31 C36 1.402(6) . ?
C32 C33 1.383(6) . ?
C33 C34 1.387(7) . ?
C33 H11 0.9500 . ?
C34 C35 1.369(8) . ?
C34 H12 0.9500 . ?
C35 C36 1.393(7) . ?
C35 H13 0.9500 . ?
C36 H14 0.9500 . ?
C37 C42 1.405(6) . ?
C37 C38 1.408(6) . ?
C38 C39 1.386(6) . ?
C38 C43 1.514(6) . ?
C39 C40 1.383(6) . ?
C39 H15 0.9500 . ?
C40 C41 1.381(6) . ?
C40 C44 1.508(6) . ?
C41 C42 1.395(6) . ?
C41 H16 0.9500 . ?
C42 C45 1.501(6) . ?
C43 H17 0.9800 . ?
C43 H18 0.9800 . ?
C43 H19 0.9800 . ?
C44 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C45 H23 0.9800 . ?
C45 H24 0.9800 . ?
C45 H25 0.9800 . ?
C46 C51 1.372(5) . ?
C46 C47 1.398(6) . ?
C47 C48 1.390(5) . ?
C47 H26 0.9500 . ?
C48 C49 1.395(6) . ?
C48 C52 1.533(6) . ?
C49 C50 1.385(6) . ?
C49 H27 0.9500 . ?
C50 C51 1.400(5) . ?
C50 C56 1.538(6) . ?
C51 H28 0.9500 . ?
C52 C154 1.461(13) . ?
C52 C55 1.494(7) . ?
C52 C155 1.522(13) . ?
C52 C53 1.539(8) . ?
C52 C54 1.591(8) . ?
C52 C153 1.621(14) . ?
C53 H29 0.9800 . ?
C53 H30 0.9800 . ?
C53 H31 0.9800 . ?
C54 H32 0.9800 . ?
C54 H33 0.9800 . ?
C54 H34 0.9800 . ?
C55 H35 0.9800 . ?
C55 H36 0.9800 . ?
C55 H37 0.9800 . ?
C153 H38 0.9800 . ?
C153 H39 0.9800 . ?
C153 H40 0.9800 . ?
C154 H41 0.9800 . ?
C154 H42 0.9800 . ?
C154 H43 0.9800 . ?
C155 H44 0.9800 . ?
C155 H45 0.9800 . ?
C155 H46 0.9800 . ?
C56 C59 1.509(6) . ?
C56 C58 1.519(8) . ?
C56 C57 1.544(6) . ?
C57 H47 0.9800 . ?
C57 H48 0.9800 . ?
C57 H49 0.9800 . ?
C58 H50 0.9800 . ?
C58 H51 0.9800 . ?
C58 H52 0.9800 . ?
C59 H53 0.9800 . ?
C59 H54 0.9800 . ?
C59 H55 0.9800 . ?
C60 C65 1.397(6) . ?
C60 C61 1.397(6) . ?
C61 C62 1.378(6) . ?
C61 C66 1.507(7) . ?
C62 C63 1.381(8) . ?
C62 H56 0.9500 . ?
C63 C64 1.402(7) . ?
C63 C67 1.510(7) . ?
C64 C65 1.390(6) . ?
C64 H57 0.9500 . ?
C65 C68 1.500(6) . ?
C66 H58 0.9800 . ?
C66 H59 0.9800 . ?
C66 H60 0.9800 . ?
C67 H61 0.9800 . ?
C67 H62 0.9800 . ?
C67 H63 0.9800 . ?
C68 H64 0.9800 . ?
C68 H65 0.9800 . ?
C68 H66 0.9800 . ?
C69 C74 1.350(8) . ?
C69 C70 1.352(7) . ?
C69 H67 0.9500 . ?
C70 C71 1.336(8) . ?
C70 H68 0.9500 . ?
C71 C72 1.325(9) . ?
C71 H69 0.9500 . ?
C72 C73 1.399(10) . ?
C72 H70 0.9500 . ?
C73 C74 1.414(10) . ?
C73 H71 0.9500 . ?
C74 H72 0.9500 . ?
C156 C160 1.364(19) . ?
C156 C158 1.385(16) . ?
C156 H73 0.9500 . ?
C157 C160 1.26(2) . ?
C157 C161 1.49(2) . ?
C157 H74 0.9500 . ?
C158 C159 1.420(15) . ?
C158 H75 0.9500 . ?
C159 C161 1.331(16) . ?
C159 H76 0.9500 . ?
C160 H77 0.9500 . ?
C161 H78 0.9500 . ?
C166 C167 1.34(4) . ?
C166 C165 1.40(3) . ?
C166 H79 0.9500 . ?
C165 C164 1.44(3) . ?
C165 H80 0.9500 . ?
C164 C163 1.62(5) . ?
C164 H81 0.9500 . ?
C163 C162 1.31(4) . ?
C163 H82 0.9500 . ?
C167 C162 1.52(4) . ?
C167 H83 0.9500 . ?
C162 H84 0.9500 . ?

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
N1 Ni1 N2 90.04(13) . . ?
N1 Ni1 N4 89.69(13) . . ?
N2 Ni1 N4 179.41(14) . . ?
N1 Ni1 N3 177.98(14) . . ?
N2 Ni1 N3 90.31(13) . . ?
N4 Ni1 N3 89.94(13) . . ?
C1 N1 C4 104.7(3) . . ?
C1 N1 Ni1 127.7(3) . . ?
C4 N1 Ni1 127.5(2) . . ?
C6 N2 C9 105.7(3) . . ?
C6 N2 Ni1 126.9(2) . . ?
C9 N2 Ni1 127.3(3) . . ?
C14 N3 C11 105.3(3) . . ?
C14 N3 Ni1 127.2(2) . . ?
C11 N3 Ni1 127.5(3) . . ?
C19 N4 C16 105.3(3) . . ?
C19 N4 Ni1 127.0(3) . . ?
C16 N4 Ni1 127.6(2) . . ?
C22 P1 C20 102.9(2) . . ?
C22 P1 C30 115.2(2) . . ?
C20 P1 C30 100.37(19) . . ?
C21 O1 C24 105.0(3) . . ?
C29 O2 C32 104.3(3) . . ?
N1 C1 C20 125.5(4) . . ?
N1 C1 C2 110.8(3) . . ?
C20 C1 C2 123.1(4) . . ?
C3 C2 C21 132.1(4) . . ?
C3 C2 C1 106.9(4) . . ?
C21 C2 C1 121.0(4) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 H1 126.9 . . ?
C4 C3 H1 126.9 . . ?
N1 C4 C5 124.5(4) . . ?
N1 C4 C3 111.3(3) . . ?
C5 C4 C3 123.8(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 C37 120.5(3) . . ?
C4 C5 C37 117.8(3) . . ?
N2 C6 C5 125.8(3) . . ?
N2 C6 C7 110.1(3) . . ?
C5 C6 C7 124.0(4) . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 H2 126.6 . . ?
C6 C7 H2 126.6 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 H3 126.1 . . ?
C9 C8 H3 126.1 . . ?
C10 C9 N2 125.5(3) . . ?
C10 C9 C8 124.5(3) . . ?
N2 C9 C8 109.5(3) . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 C46 121.1(3) . . ?
C11 C10 C46 116.5(3) . . ?
N3 C11 C10 125.5(3) . . ?
N3 C11 C12 109.7(3) . . ?
C10 C11 C12 124.6(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H4 126.3 . . ?
C11 C12 H4 126.3 . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 H5 126.6 . . ?
C14 C13 H5 126.6 . . ?
N3 C14 C15 125.8(3) . . ?
N3 C14 C13 110.6(3) . . ?
C15 C14 C13 123.4(3) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 C60 118.2(3) . . ?
C14 C15 C60 119.8(3) . . ?
C15 C16 N4 125.0(3) . . ?
C15 C16 C17 124.0(4) . . ?
N4 C16 C17 110.7(3) . . ?
C18 C17 C16 106.6(3) . . ?
C18 C17 H6 126.7 . . ?
C16 C17 H6 126.7 . . ?
C17 C18 C29 131.5(4) . . ?
C17 C18 C19 107.5(3) . . ?
C29 C18 C19 120.4(4) . . ?
N4 C19 C20 126.3(3) . . ?
N4 C19 C18 109.9(3) . . ?
C20 C19 C18 123.1(3) . . ?
C1 C20 C19 119.9(4) . . ?
C1 C20 P1 120.7(3) . . ?
C19 C20 P1 119.4(3) . . ?
O1 C21 C22 112.9(4) . . ?
O1 C21 C2 118.2(4) . . ?
C22 C21 C2 128.5(4) . . ?
C21 C22 C23 104.7(4) . . ?
C21 C22 P1 119.2(3) . . ?
C23 C22 P1 133.3(3) . . ?
C24 C23 C28 118.5(4) . . ?
C24 C23 C22 105.7(4) . . ?
C28 C23 C22 135.8(4) . . ?
O1 C24 C23 111.6(4) . . ?
O1 C24 C25 123.5(4) . . ?
C23 C24 C25 124.9(4) . . ?
C26 C25 C24 115.5(5) . . ?
C26 C25 H7 122.2 . . ?
C24 C25 H7 122.2 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H8 119.4 . . ?
C27 C26 H8 119.4 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H9 119.2 . . ?
C26 C27 H9 119.2 . . ?
C27 C28 C23 118.3(5) . . ?
C27 C28 H10 120.9 . . ?
C23 C28 H10 120.9 . . ?
C30 C29 O2 113.3(3) . . ?
C30 C29 C18 129.3(4) . . ?
O2 C29 C18 117.3(4) . . ?
C29 C30 C31 105.3(4) . . ?
C29 C30 P1 116.5(3) . . ?
C31 C30 P1 136.2(3) . . ?
C32 C31 C36 118.2(4) . . ?
C32 C31 C30 105.7(4) . . ?
C36 C31 C30 136.0(5) . . ?
C33 C32 C31 125.0(4) . . ?
C33 C32 O2 123.7(5) . . ?
C31 C32 O2 111.3(3) . . ?
C32 C33 C34 115.1(5) . . ?
C32 C33 H11 122.4 . . ?
C34 C33 H11 122.4 . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 H12 119.0 . . ?
C33 C34 H12 119.0 . . ?
C34 C35 C36 121.9(5) . . ?
C34 C35 H13 119.0 . . ?
C36 C35 H13 119.0 . . ?
C35 C36 C31 117.6(5) . . ?
C35 C36 H14 121.2 . . ?
C31 C36 H14 121.2 . . ?
C42 C37 C38 120.0(4) . . ?
C42 C37 C5 120.8(4) . . ?
C38 C37 C5 119.1(4) . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 C43 119.8(4) . . ?
C37 C38 C43 121.3(4) . . ?
C40 C39 C38 122.1(4) . . ?
C40 C39 H15 119.0 . . ?
C38 C39 H15 119.0 . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 C44 120.8(4) . . ?
C39 C40 C44 120.8(4) . . ?
C40 C41 C42 122.0(4) . . ?
C40 C41 H16 119.0 . . ?
C42 C41 H16 119.0 . . ?
C41 C42 C37 118.6(4) . . ?
C41 C42 C45 120.2(4) . . ?
C37 C42 C45 121.1(4) . . ?
C38 C43 H17 109.5 . . ?
C38 C43 H18 109.5 . . ?
H17 C43 H18 109.5 . . ?
C38 C43 H19 109.5 . . ?
H17 C43 H19 109.5 . . ?
H18 C43 H19 109.5 . . ?
C40 C44 H20 109.5 . . ?
C40 C44 H21 109.5 . . ?
H20 C44 H21 109.5 . . ?
C40 C44 H22 109.5 . . ?
H20 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C42 C45 H23 109.5 . . ?
C42 C45 H24 109.5 . . ?
H23 C45 H24 109.5 . . ?
C42 C45 H25 109.5 . . ?
H23 C45 H25 109.5 . . ?
H24 C45 H25 109.5 . . ?
C51 C46 C47 119.2(3) . . ?
C51 C46 C10 122.1(3) . . ?
C47 C46 C10 118.5(3) . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H26 119.4 . . ?
C46 C47 H26 119.4 . . ?
C47 C48 C49 117.5(4) . . ?
C47 C48 C52 120.9(4) . . ?
C49 C48 C52 121.5(3) . . ?
C50 C49 C48 122.8(4) . . ?
C50 C49 H27 118.6 . . ?
C48 C49 H27 118.6 . . ?
C49 C50 C51 117.6(4) . . ?
C49 C50 C56 120.8(3) . . ?
C51 C50 C56 121.4(4) . . ?
C46 C51 C50 121.5(4) . . ?
C46 C51 H28 119.2 . . ?
C50 C51 H28 119.2 . . ?
C154 C52 C155 115.0(9) . . ?
C154 C52 C48 110.0(7) . . ?
C55 C52 C48 111.9(5) . . ?
C155 C52 C48 112.4(7) . . ?
C55 C52 C53 110.5(5) . . ?
C48 C52 C53 114.3(4) . . ?
C55 C52 C54 107.5(5) . . ?
C48 C52 C54 108.0(4) . . ?
C53 C52 C54 104.1(5) . . ?
C154 C52 C153 110.0(9) . . ?
C155 C52 C153 104.1(9) . . ?
C48 C52 C153 104.6(6) . . ?
C52 C53 H29 109.5 . . ?
C52 C53 H30 109.5 . . ?
H29 C53 H30 109.5 . . ?
C52 C53 H31 109.5 . . ?
H29 C53 H31 109.5 . . ?
H30 C53 H31 109.5 . . ?
C52 C54 H32 109.5 . . ?
C52 C54 H33 109.5 . . ?
H32 C54 H33 109.5 . . ?
C52 C54 H34 109.5 . . ?
H32 C54 H34 109.5 . . ?
H33 C54 H34 109.5 . . ?
C52 C55 H35 109.5 . . ?
C52 C55 H36 109.5 . . ?
H35 C55 H36 109.5 . . ?
C52 C55 H37 109.5 . . ?
H35 C55 H37 109.5 . . ?
H36 C55 H37 109.5 . . ?
C52 C153 H38 109.5 . . ?
C52 C153 H39 109.5 . . ?
H38 C153 H39 109.5 . . ?
C52 C153 H40 109.5 . . ?
H38 C153 H40 109.5 . . ?
H39 C153 H40 109.5 . . ?
C52 C154 H41 109.5 . . ?
C52 C154 H42 109.5 . . ?
H41 C154 H42 109.5 . . ?
C52 C154 H43 109.5 . . ?
H41 C154 H43 109.5 . . ?
H42 C154 H43 109.5 . . ?
C52 C155 H44 109.5 . . ?
C52 C155 H45 109.5 . . ?
H44 C155 H45 109.5 . . ?
C52 C155 H46 109.5 . . ?
H44 C155 H46 109.5 . . ?
H45 C155 H46 109.5 . . ?
C59 C56 C58 111.6(5) . . ?
C59 C56 C50 111.6(4) . . ?
C58 C56 C50 108.6(3) . . ?
C59 C56 C57 106.4(4) . . ?
C58 C56 C57 107.3(5) . . ?
C50 C56 C57 111.2(4) . . ?
C56 C57 H47 109.5 . . ?
C56 C57 H48 109.5 . . ?
H47 C57 H48 109.5 . . ?
C56 C57 H49 109.5 . . ?
H47 C57 H49 109.5 . . ?
H48 C57 H49 109.5 . . ?
C56 C58 H50 109.5 . . ?
C56 C58 H51 109.5 . . ?
H50 C58 H51 109.5 . . ?
C56 C58 H52 109.5 . . ?
H50 C58 H52 109.5 . . ?
H51 C58 H52 109.5 . . ?
C56 C59 H53 109.5 . . ?
C56 C59 H54 109.5 . . ?
H53 C59 H54 109.5 . . ?
C56 C59 H55 109.5 . . ?
H53 C59 H55 109.5 . . ?
H54 C59 H55 109.5 . . ?
C65 C60 C61 120.9(4) . . ?
C65 C60 C15 119.9(3) . . ?
C61 C60 C15 119.2(4) . . ?
C62 C61 C60 118.6(4) . . ?
C62 C61 C66 120.6(4) . . ?
C60 C61 C66 120.7(4) . . ?
C61 C62 C63 122.6(4) . . ?
C61 C62 H56 118.7 . . ?
C63 C62 H56 118.7 . . ?
C62 C63 C64 117.8(4) . . ?
C62 C63 C67 121.1(5) . . ?
C64 C63 C67 121.1(5) . . ?
C65 C64 C63 121.7(5) . . ?
C65 C64 H57 119.2 . . ?
C63 C64 H57 119.2 . . ?
C64 C65 C60 118.5(4) . . ?
C64 C65 C68 120.1(4) . . ?
C60 C65 C68 121.4(3) . . ?
C61 C66 H58 109.5 . . ?
C61 C66 H59 109.5 . . ?
H58 C66 H59 109.5 . . ?
C61 C66 H60 109.5 . . ?
H58 C66 H60 109.5 . . ?
H59 C66 H60 109.5 . . ?
C63 C67 H61 109.5 . . ?
C63 C67 H62 109.5 . . ?
H61 C67 H62 109.5 . . ?
C63 C67 H63 109.5 . . ?
H61 C67 H63 109.5 . . ?
H62 C67 H63 109.5 . . ?
C65 C68 H64 109.5 . . ?
C65 C68 H65 109.5 . . ?
H64 C68 H65 109.5 . . ?
C65 C68 H66 109.5 . . ?
H64 C68 H66 109.5 . . ?
H65 C68 H66 109.5 . . ?
C74 C69 C70 120.5(5) . . ?
C74 C69 H67 119.7 . . ?
C70 C69 H67 119.7 . . ?
C71 C70 C69 121.6(6) . . ?
C71 C70 H68 119.2 . . ?
C69 C70 H68 119.2 . . ?
C72 C71 C70 120.5(6) . . ?
C72 C71 H69 119.7 . . ?
C70 C71 H69 119.7 . . ?
C71 C72 C73 120.6(6) . . ?
C71 C72 H70 119.7 . . ?
C73 C72 H70 119.7 . . ?
C72 C73 C74 117.9(6) . . ?
C72 C73 H71 121.0 . . ?
C74 C73 H71 121.0 . . ?
C69 C74 C73 118.7(6) . . ?
C69 C74 H72 120.6 . . ?
C73 C74 H72 120.6 . . ?
C160 C156 C158 113.1(13) . . ?
C160 C156 H73 123.5 . . ?
C158 C156 H73 123.5 . . ?
C160 C157 C161 117.9(14) . . ?
C160 C157 H74 121.1 . . ?
C161 C157 H74 121.1 . . ?
C156 C158 C159 122.6(11) . . ?
C156 C158 H75 118.7 . . ?
C159 C158 H75 118.7 . . ?
C161 C159 C158 120.1(13) . . ?
C161 C159 H76 119.9 . . ?
C158 C159 H76 119.9 . . ?
C157 C160 C156 129.3(16) . . ?
C157 C160 H77 115.4 . . ?
C156 C160 H77 115.4 . . ?
C159 C161 C157 116.9(12) . . ?
C159 C161 H78 121.5 . . ?
C157 C161 H78 121.5 . . ?
C167 C166 C165 107(3) . . ?
C167 C166 H79 126.5 . . ?
C165 C166 H79 126.5 . . ?
C166 C165 C164 123(3) . . ?
C166 C165 H80 118.5 . . ?
C164 C165 H80 118.5 . . ?
C165 C164 C163 127(3) . . ?
C165 C164 H81 116.7 . . ?
C163 C164 H81 116.7 . . ?
C162 C163 C164 105(3) . . ?
C162 C163 H82 127.5 . . ?
C164 C163 H82 127.5 . . ?
C166 C167 C162 135(3) . . ?
C166 C167 H83 112.7 . . ?
C162 C167 H83 112.7 . . ?
C163 C162 C167 123(3) . . ?
C163 C162 H84 118.6 . . ?
C167 C162 H84 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -172.4(4) . . . . ?
Ni1 N1 C1 C20 4.5(6) . . . . ?
C4 N1 C1 C2 -1.0(4) . . . . ?
Ni1 N1 C1 C2 175.9(3) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
C20 C1 C2 C3 171.3(4) . . . . ?
N1 C1 C2 C21 180.0(4) . . . . ?
C20 C1 C2 C21 -8.5(7) . . . . ?
C21 C2 C3 C4 -178.9(5) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 N1 C4 C5 -171.3(4) . . . . ?
Ni1 N1 C4 C5 11.8(6) . . . . ?
C1 N1 C4 C3 1.9(5) . . . . ?
Ni1 N1 C4 C3 -175.0(3) . . . . ?
C2 C3 C4 N1 -2.2(5) . . . . ?
C2 C3 C4 C5 171.2(4) . . . . ?
N1 C4 C5 C6 6.7(6) . . . . ?
C3 C4 C5 C6 -165.8(4) . . . . ?
N1 C4 C5 C37 -176.9(4) . . . . ?
C3 C4 C5 C37 10.6(6) . . . . ?
C9 N2 C6 C5 178.1(4) . . . . ?
Ni1 N2 C6 C5 -4.2(6) . . . . ?
C9 N2 C6 C7 0.9(4) . . . . ?
Ni1 N2 C6 C7 178.6(2) . . . . ?
C4 C5 C6 N2 -10.5(6) . . . . ?
C37 C5 C6 N2 173.1(4) . . . . ?
C4 C5 C6 C7 166.3(4) . . . . ?
C37 C5 C6 C7 -10.0(6) . . . . ?
N2 C6 C7 C8 0.9(4) . . . . ?
C5 C6 C7 C8 -176.3(4) . . . . ?
C6 C7 C8 C9 -2.3(4) . . . . ?
C6 N2 C9 C10 169.1(4) . . . . ?
Ni1 N2 C9 C10 -8.6(5) . . . . ?
C6 N2 C9 C8 -2.3(4) . . . . ?
Ni1 N2 C9 C8 -180.0(3) . . . . ?
C7 C8 C9 C10 -168.5(4) . . . . ?
C7 C8 C9 N2 3.0(4) . . . . ?
N2 C9 C10 C11 -4.6(6) . . . . ?
C8 C9 C10 C11 165.6(4) . . . . ?
N2 C9 C10 C46 -174.9(3) . . . . ?
C8 C9 C10 C46 -4.8(6) . . . . ?
C14 N3 C11 C10 -172.5(4) . . . . ?
Ni1 N3 C11 C10 6.5(5) . . . . ?
C14 N3 C11 C12 2.0(4) . . . . ?
Ni1 N3 C11 C12 -179.1(2) . . . . ?
C9 C10 C11 N3 5.6(6) . . . . ?
C46 C10 C11 N3 176.4(3) . . . . ?
C9 C10 C11 C12 -168.0(4) . . . . ?
C46 C10 C11 C12 2.7(6) . . . . ?
N3 C11 C12 C13 -3.2(4) . . . . ?
C10 C11 C12 C13 171.3(4) . . . . ?
C11 C12 C13 C14 2.9(4) . . . . ?
C11 N3 C14 C15 -175.4(4) . . . . ?
Ni1 N3 C14 C15 5.6(5) . . . . ?
C11 N3 C14 C13 -0.1(4) . . . . ?
Ni1 N3 C14 C13 -179.1(2) . . . . ?
C12 C13 C14 N3 -1.9(4) . . . . ?
C12 C13 C14 C15 173.6(4) . . . . ?
N3 C14 C15 C16 7.0(6) . . . . ?
C13 C14 C15 C16 -167.8(4) . . . . ?
N3 C14 C15 C60 179.8(3) . . . . ?
C13 C14 C15 C60 5.1(6) . . . . ?
C14 C15 C16 N4 -4.0(6) . . . . ?
C60 C15 C16 N4 -176.9(4) . . . . ?
C14 C15 C16 C17 169.7(4) . . . . ?
C60 C15 C16 C17 -3.3(6) . . . . ?
C19 N4 C16 C15 171.6(4) . . . . ?
Ni1 N4 C16 C15 -11.5(6) . . . . ?
C19 N4 C16 C17 -2.8(4) . . . . ?
Ni1 N4 C16 C17 174.2(3) . . . . ?
C15 C16 C17 C18 -172.4(4) . . . . ?
N4 C16 C17 C18 2.0(5) . . . . ?
C16 C17 C18 C29 -171.1(4) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 N4 C19 C20 172.9(4) . . . . ?
Ni1 N4 C19 C20 -4.0(6) . . . . ?
C16 N4 C19 C18 2.5(4) . . . . ?
Ni1 N4 C19 C18 -174.5(3) . . . . ?
C17 C18 C19 N4 -1.4(5) . . . . ?
C29 C18 C19 N4 170.6(4) . . . . ?
C17 C18 C19 C20 -172.1(4) . . . . ?
C29 C18 C19 C20 -0.2(6) . . . . ?
N1 C1 C20 C19 13.6(7) . . . . ?
C2 C1 C20 C19 -156.7(4) . . . . ?
N1 C1 C20 P1 -167.2(3) . . . . ?
C2 C1 C20 P1 22.5(6) . . . . ?
N4 C19 C20 C1 -13.9(7) . . . . ?
C18 C19 C20 C1 155.4(4) . . . . ?
N4 C19 C20 P1 166.9(3) . . . . ?
C18 C19 C20 P1 -23.9(6) . . . . ?
C22 P1 C20 C1 -24.3(4) . . . . ?
C30 P1 C20 C1 -143.4(4) . . . . ?
C22 P1 C20 C19 154.9(3) . . . . ?
C30 P1 C20 C19 35.9(4) . . . . ?
C24 O1 C21 C22 -1.9(5) . . . . ?
C24 O1 C21 C2 171.9(4) . . . . ?
C3 C2 C21 O1 7.1(8) . . . . ?
C1 C2 C21 O1 -173.2(4) . . . . ?
C3 C2 C21 C22 179.7(5) . . . . ?
C1 C2 C21 C22 -0.6(7) . . . . ?
O1 C21 C22 C23 3.6(5) . . . . ?
C2 C21 C22 C23 -169.5(5) . . . . ?
O1 C21 C22 P1 166.9(3) . . . . ?
C2 C21 C22 P1 -6.1(7) . . . . ?
C20 P1 C22 C21 16.0(4) . . . . ?
C30 P1 C22 C21 124.2(4) . . . . ?
C20 P1 C22 C23 173.6(4) . . . . ?
C30 P1 C22 C23 -78.2(5) . . . . ?
C21 C22 C23 C24 -3.7(5) . . . . ?
P1 C22 C23 C24 -163.5(4) . . . . ?
C21 C22 C23 C28 173.4(5) . . . . ?
P1 C22 C23 C28 13.5(8) . . . . ?
C21 O1 C24 C23 -0.6(5) . . . . ?
C21 O1 C24 C25 -177.9(5) . . . . ?
C28 C23 C24 O1 -174.9(4) . . . . ?
C22 C23 C24 O1 2.7(5) . . . . ?
C28 C23 C24 C25 2.3(7) . . . . ?
C22 C23 C24 C25 180.0(5) . . . . ?
O1 C24 C25 C26 176.6(5) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C25 C26 C27 C28 2.6(8) . . . . ?
C26 C27 C28 C23 -0.6(7) . . . . ?
C24 C23 C28 C27 -1.7(7) . . . . ?
C22 C23 C28 C27 -178.5(5) . . . . ?
C32 O2 C29 C30 1.7(5) . . . . ?
C32 O2 C29 C18 178.5(4) . . . . ?
C17 C18 C29 C30 174.8(5) . . . . ?
C19 C18 C29 C30 5.0(7) . . . . ?
C17 C18 C29 O2 -1.4(7) . . . . ?
C19 C18 C29 O2 -171.2(4) . . . . ?
O2 C29 C30 C31 -2.3(5) . . . . ?
C18 C29 C30 C31 -178.5(4) . . . . ?
O2 C29 C30 P1 -168.9(3) . . . . ?
C18 C29 C30 P1 14.8(6) . . . . ?
C22 P1 C30 C29 -140.4(3) . . . . ?
C20 P1 C30 C29 -30.6(4) . . . . ?
C22 P1 C30 C31 58.4(5) . . . . ?
C20 P1 C30 C31 168.1(4) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
P1 C30 C31 C32 164.5(4) . . . . ?
C29 C30 C31 C36 179.0(5) . . . . ?
P1 C30 C31 C36 -18.3(8) . . . . ?
C36 C31 C32 C33 2.5(7) . . . . ?
C30 C31 C32 C33 -179.7(4) . . . . ?
C36 C31 C32 O2 -178.7(4) . . . . ?
C30 C31 C32 O2 -0.9(5) . . . . ?
C29 O2 C32 C33 178.4(4) . . . . ?
C29 O2 C32 C31 -0.4(5) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
O2 C32 C33 C34 -179.9(4) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C33 C34 C35 C36 0.6(8) . . . . ?
C34 C35 C36 C31 0.7(8) . . . . ?
C32 C31 C36 C35 -2.1(7) . . . . ?
C30 C31 C36 C35 -179.0(5) . . . . ?
C6 C5 C37 C42 84.4(5) . . . . ?
C4 C5 C37 C42 -92.0(5) . . . . ?
C6 C5 C37 C38 -99.6(5) . . . . ?
C4 C5 C37 C38 83.9(5) . . . . ?
C42 C37 C38 C39 -0.4(6) . . . . ?
C5 C37 C38 C39 -176.3(4) . . . . ?
C42 C37 C38 C43 176.6(4) . . . . ?
C5 C37 C38 C43 0.6(6) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C43 C38 C39 C40 -177.2(4) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C38 C39 C40 C44 178.6(4) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C44 C40 C41 C42 -178.7(4) . . . . ?
C40 C41 C42 C37 0.3(6) . . . . ?
C40 C41 C42 C45 178.6(4) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C5 C37 C42 C41 176.2(3) . . . . ?
C38 C37 C42 C45 -177.9(4) . . . . ?
C5 C37 C42 C45 -2.0(6) . . . . ?
C9 C10 C46 C51 -76.6(5) . . . . ?
C11 C10 C46 C51 112.6(4) . . . . ?
C9 C10 C46 C47 109.1(4) . . . . ?
C11 C10 C46 C47 -61.7(5) . . . . ?
C51 C46 C47 C48 -3.2(6) . . . . ?
C10 C46 C47 C48 171.2(4) . . . . ?
C46 C47 C48 C49 1.7(6) . . . . ?
C46 C47 C48 C52 -175.9(4) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C52 C48 C49 C50 178.6(4) . . . . ?
C48 C49 C50 C51 -2.0(6) . . . . ?
C48 C49 C50 C56 -176.2(4) . . . . ?
C47 C46 C51 C50 2.1(6) . . . . ?
C10 C46 C51 C50 -172.2(4) . . . . ?
C49 C50 C51 C46 0.5(5) . . . . ?
C56 C50 C51 C46 174.6(4) . . . . ?
C47 C48 C52 C154 48.8(9) . . . . ?
C49 C48 C52 C154 -128.8(8) . . . . ?
C47 C48 C52 C55 -130.3(5) . . . . ?
C49 C48 C52 C55 52.1(6) . . . . ?
C47 C48 C52 C155 178.3(9) . . . . ?
C49 C48 C52 C155 0.8(10) . . . . ?
C47 C48 C52 C53 -3.8(7) . . . . ?
C49 C48 C52 C53 178.6(5) . . . . ?
C47 C48 C52 C54 111.6(5) . . . . ?
C49 C48 C52 C54 -66.0(5) . . . . ?
C47 C48 C52 C153 -69.3(7) . . . . ?
C49 C48 C52 C153 113.1(7) . . . . ?
C49 C50 C56 C59 -32.7(6) . . . . ?
C51 C50 C56 C59 153.4(4) . . . . ?
C49 C50 C56 C58 90.8(5) . . . . ?
C51 C50 C56 C58 -83.2(5) . . . . ?
C49 C50 C56 C57 -151.4(4) . . . . ?
C51 C50 C56 C57 34.7(5) . . . . ?
C16 C15 C60 C65 -83.3(5) . . . . ?
C14 C15 C60 C65 103.7(4) . . . . ?
C16 C15 C60 C61 93.5(4) . . . . ?
C14 C15 C60 C61 -79.6(5) . . . . ?
C65 C60 C61 C62 1.0(6) . . . . ?
C15 C60 C61 C62 -175.7(4) . . . . ?
C65 C60 C61 C66 179.6(4) . . . . ?
C15 C60 C61 C66 2.9(6) . . . . ?
C60 C61 C62 C63 -0.6(8) . . . . ?
C66 C61 C62 C63 -179.2(5) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C61 C62 C63 C67 179.5(6) . . . . ?
C62 C63 C64 C65 1.1(8) . . . . ?
C67 C63 C64 C65 -178.8(5) . . . . ?
C63 C64 C65 C60 -0.7(7) . . . . ?
C63 C64 C65 C68 177.4(4) . . . . ?
C61 C60 C65 C64 -0.4(6) . . . . ?
C15 C60 C65 C64 176.3(4) . . . . ?
C61 C60 C65 C68 -178.5(4) . . . . ?
C15 C60 C65 C68 -1.8(5) . . . . ?
C74 C69 C70 C71 1.6(9) . . . . ?
C69 C70 C71 C72 -4.0(10) . . . . ?
C70 C71 C72 C73 3.6(10) . . . . ?
C71 C72 C73 C74 -1.0(11) . . . . ?
C70 C69 C74 C73 1.1(9) . . . . ?
C72 C73 C74 C69 -1.4(10) . . . . ?
C160 C156 C158 C159 -2.1(17) . . . . ?
C156 C158 C159 C161 2.6(18) . . . . ?
C161 C157 C160 C156 1(2) . . . . ?
C158 C156 C160 C157 1(2) . . . . ?
C158 C159 C161 C157 -1.4(18) . . . . ?
C160 C157 C161 C159 -0.1(19) . . . . ?
C167 C166 C165 C164 1(4) . . . . ?
C166 C165 C164 C163 5(4) . . . . ?
C165 C164 C163 C162 -11(4) . . . . ?
C165 C166 C167 C162 -1(5) . . . . ?
C164 C163 C162 C167 10(4) . . . . ?
C166 C167 C162 C163 -6(6) . . . . ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_0422kf
_database_code_depnum_ccdc_archive 'CCDC 1572120'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H57 N4 O P Pd S2, C2 H3 N, C Cl4'
_chemical_formula_sum            'C65 H60 Cl4 N5 O P Pd S2'
_chemical_formula_weight         1270.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   13.476(3)
_cell_length_b                   18.301(3)
_cell_length_c                   25.301(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.474(6)
_cell_angle_gamma                90
_cell_volume                     6068(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4287
_cell_measurement_theta_min      31.3
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.342
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            39164
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         6.574
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             10733
_reflns_number_gt                9058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+5.4918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10733
_refine_ls_number_parameters     839
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18597(2) 0.02891(2) 0.73520(2) 0.02485(13) Uani 1 1 d . . . . .
N1 N 0.1390(3) 0.10280(18) 0.78339(13) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.1813(3) 0.10728(18) 0.67854(13) 0.0274(7) Uani 1 1 d . . . . .
N3 N 0.2350(3) -0.04440(18) 0.68743(13) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.1919(3) -0.04971(19) 0.79233(13) 0.0299(7) Uani 1 1 d . . . . .
P1 P 0.06962(9) 0.01349(6) 0.91606(4) 0.0303(2) Uani 1 1 d . . . . .
O1 O -0.0397(2) -0.00862(17) 0.90060(11) 0.0349(7) Uani 1 1 d . . . . .
S1 S 0.06167(9) 0.24081(6) 0.94337(4) 0.0373(3) Uani 1 1 d . . . . .
S2 S 0.22799(9) -0.18078(6) 0.97247(4) 0.0357(3) Uani 1 1 d . . . . .
C1 C 0.1199(3) 0.0897(2) 0.83274(15) 0.0286(9) Uani 1 1 d . . . . .
C2 C 0.0940(3) 0.1569(2) 0.85648(15) 0.0284(9) Uani 1 1 d . . . . .
C3 C 0.0961(3) 0.2104(2) 0.81950(16) 0.0313(9) Uani 1 1 d . . . . .
H1 H 0.0823 0.2608 0.8233 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1231(3) 0.1764(2) 0.77380(16) 0.0286(8) Uani 1 1 d . . . . .
C5 C 0.1309(3) 0.2132(2) 0.72704(16) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.1542(3) 0.1793(2) 0.68189(16) 0.0274(8) Uani 1 1 d . . . . .
C7 C 0.1524(3) 0.2156(2) 0.63158(16) 0.0301(9) Uani 1 1 d . . . . .
H2 H 0.1367 0.2656 0.6236 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1772(3) 0.1653(2) 0.59763(16) 0.0307(9) Uani 1 1 d . . . . .
H3 H 0.1803 0.1731 0.5609 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1980(3) 0.0979(2) 0.62731(16) 0.0276(8) Uani 1 1 d . . . . .
C10 C 0.2313(3) 0.0338(2) 0.60767(17) 0.0292(9) Uani 1 1 d . . . . .
C11 C 0.2500(4) -0.0314(2) 0.63651(17) 0.0301(9) Uani 1 1 d . . . . .
C12 C 0.2916(4) -0.0970(2) 0.61777(17) 0.0341(9) Uani 1 1 d . . . . .
H4 H 0.3101 -0.1029 0.5840 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2993(4) -0.1477(2) 0.65662(17) 0.0340(9) Uani 1 1 d . . . . .
H5 H 0.3238 -0.1962 0.6553 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2641(3) -0.1157(2) 0.70059(16) 0.0306(9) Uani 1 1 d . . . . .
C15 C 0.2605(3) -0.1520(2) 0.74902(16) 0.0287(8) Uani 1 1 d . . . . .
C16 C 0.2269(3) -0.1198(2) 0.79118(16) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.2240(3) -0.1564(2) 0.84126(16) 0.0307(9) Uani 1 1 d . . . . .
H6 H 0.2436 -0.2054 0.8506 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1882(3) -0.1074(2) 0.87266(16) 0.0306(9) Uani 1 1 d . . . . .
C19 C 0.1658(3) -0.0415(2) 0.84040(16) 0.0303(9) Uani 1 1 d . . . . .
C20 C 0.1262(3) 0.0218(2) 0.85876(17) 0.0292(9) Uani 1 1 d . . . . .
C21 C 0.0796(3) 0.1605(2) 0.91152(16) 0.0308(9) Uani 1 1 d . . . . .
C22 C 0.0840(4) 0.1023(2) 0.94608(17) 0.0343(9) Uani 1 1 d . . . . .
C23 C 0.0720(4) 0.1233(3) 0.99837(17) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.0731 0.0895 1.0270 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0589(4) 0.1966(3) 1.00326(18) 0.0376(10) Uani 1 1 d . . . . .
C25 C 0.0435(4) 0.2381(3) 1.0520(2) 0.0453(12) Uani 1 1 d . . . . .
H8 H 0.0363 0.2903 1.0433 0.068 Uiso 1 1 calc R U . . .
H9 H -0.0183 0.2205 1.0620 0.068 Uiso 1 1 calc R U . . .
H10 H 0.1025 0.2306 1.0825 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1820(3) -0.1095(2) 0.92917(16) 0.0323(9) Uani 1 1 d . . . . .
C27 C 0.1456(4) -0.0550(2) 0.95633(17) 0.0350(9) Uani 1 1 d . . . . .
C28 C 0.1542(4) -0.0707(3) 1.01239(17) 0.0373(10) Uani 1 1 d . . . . .
H11 H 0.1322 -0.0383 1.0367 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1970(4) -0.1365(3) 1.02716(17) 0.0373(10) Uani 1 1 d . . . . .
C30 C 0.2138(4) -0.1723(3) 1.08176(19) 0.0458(12) Uani 1 1 d . . . . .
H12 H 0.2464 -0.2199 1.0806 0.069 Uiso 1 1 calc R U . . .
H13 H 0.2580 -0.1413 1.1090 0.069 Uiso 1 1 calc R U . . .
H14 H 0.1481 -0.1790 1.0914 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1060(3) 0.2934(2) 0.72450(16) 0.0300(9) Uani 1 1 d . . . . .
C32 C 0.0063(4) 0.3161(2) 0.70040(17) 0.0329(9) Uani 1 1 d . . . . .
C33 C -0.0192(4) 0.3892(2) 0.70309(19) 0.0385(10) Uani 1 1 d . . . . .
H75 H -0.0872 0.4043 0.6875 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0512(4) 0.4407(3) 0.7277(2) 0.0445(11) Uani 1 1 d . . . . .
C35 C 0.1485(4) 0.4180(2) 0.7503(2) 0.0403(11) Uani 1 1 d . . . . .
H76 H 0.1975 0.4531 0.7674 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1785(4) 0.3452(2) 0.74929(18) 0.0340(9) Uani 1 1 d . . . . .
C37 C -0.0726(4) 0.2619(3) 0.6728(2) 0.0402(10) Uani 1 1 d . . . . .
H15 H -0.0418 0.2131 0.6746 0.060 Uiso 1 1 calc R U . . .
H16 H -0.1292 0.2612 0.6911 0.060 Uiso 1 1 calc R U . . .
H17 H -0.0982 0.2759 0.6347 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0174(5) 0.5192(3) 0.7314(3) 0.0646(17) Uani 1 1 d . . . . .
H18 H -0.0546 0.5240 0.7127 0.097 Uiso 1 1 calc R U . . .
H19 H 0.0263 0.5328 0.7697 0.097 Uiso 1 1 calc R U . . .
H20 H 0.0588 0.5515 0.7143 0.097 Uiso 1 1 calc R U . . .
C39 C 0.2860(4) 0.3220(3) 0.7752(2) 0.0424(11) Uani 1 1 d . . . . .
H21 H 0.2929 0.2693 0.7704 0.064 Uiso 1 1 calc R U . . .
H22 H 0.3336 0.3480 0.7578 0.064 Uiso 1 1 calc R U . . .
H23 H 0.3015 0.3338 0.8140 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2945(3) -0.2308(2) 0.75403(16) 0.0313(9) Uani 1 1 d . . . . .
C55 C 0.2262(4) -0.2854(2) 0.72937(17) 0.0332(9) Uani 1 1 d . . . . .
C56 C 0.2597(4) -0.3578(2) 0.73198(17) 0.0340(9) Uani 1 1 d . . . . .
H77 H 0.2140 -0.3948 0.7149 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3582(4) -0.3768(2) 0.75894(17) 0.0348(10) Uani 1 1 d . . . . .
C58 C 0.4242(3) -0.3225(2) 0.78367(17) 0.0328(9) Uani 1 1 d . . . . .
H78 H 0.4915 -0.3353 0.8024 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3941(3) -0.2489(2) 0.78172(17) 0.0319(9) Uani 1 1 d . . . . .
C60 C 0.1179(4) -0.2666(3) 0.70110(19) 0.0391(10) Uani 1 1 d . . . . .
H24 H 0.1077 -0.2137 0.7031 0.059 Uiso 1 1 calc R U . . .
H25 H 0.1050 -0.2816 0.6629 0.059 Uiso 1 1 calc R U . . .
H26 H 0.0707 -0.2922 0.7189 0.059 Uiso 1 1 calc R U . . .
C61 C 0.3942(4) -0.4560(2) 0.76259(19) 0.0395(11) Uani 1 1 d . . . . .
H27 H 0.3388 -0.4875 0.7431 0.059 Uiso 1 1 calc R U . . .
H28 H 0.4530 -0.4606 0.7462 0.059 Uiso 1 1 calc R U . . .
H29 H 0.4140 -0.4709 0.8008 0.059 Uiso 1 1 calc R U . . .
C62 C 0.4692(4) -0.1923(2) 0.8091(2) 0.0404(10) Uani 1 1 d . . . . .
H30 H 0.5340 -0.2161 0.8261 0.061 Uiso 1 1 calc R U . . .
H31 H 0.4803 -0.1567 0.7822 0.061 Uiso 1 1 calc R U . . .
H32 H 0.4423 -0.1673 0.8371 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.41816(13) -0.03516(8) 0.89599(8) 0.0742(5) Uani 1 1 d . . . . .
Cl2 Cl 0.57799(14) 0.06331(8) 0.94260(8) 0.0846(6) Uani 1 1 d . . . . .
Cl3 Cl 0.37528(17) 0.09586(10) 0.94753(9) 0.0905(6) Uani 1 1 d . . . . .
Cl4 Cl 0.43184(18) 0.10367(11) 0.84542(7) 0.0900(6) Uani 1 1 d . . . . .
C63 C 0.4512(5) 0.0572(3) 0.9073(2) 0.0552(14) Uani 1 1 d . . . . .
C65 C 0.6961(6) -0.1118(4) 0.9053(4) 0.089(2) Uani 1 1 d . . . . .
N5 N 0.6662(7) -0.1423(5) 0.9407(4) 0.124(3) Uani 1 1 d . . . . .
C66 C 0.7257(6) -0.0652(7) 0.8677(3) 0.116(4) Uani 1 1 d . . . . .
H33 H 0.7544 -0.0942 0.8423 0.174 Uiso 1 1 calc R U . . .
H34 H 0.6662 -0.0381 0.8475 0.174 Uiso 1 1 calc R U . . .
H35 H 0.7773 -0.0308 0.8870 0.174 Uiso 1 1 calc R U . . .
C40 C 0.245(2) 0.0320(14) 0.5489(10) 0.028(4) Uani 0.527(7) 1 d . U P A 1
C41 C 0.3199(18) 0.0811(18) 0.5423(11) 0.028(4) Uani 0.527(7) 1 d . U P A 1
H36 H 0.3592 0.1067 0.5728 0.034 Uiso 0.527(7) 1 calc R U P A 1
C42 C 0.3375(13) 0.0929(10) 0.4883(8) 0.034(3) Uani 0.527(7) 1 d . U P A 1
C43 C 0.2762(9) 0.0552(7) 0.4475(4) 0.037(2) Uani 0.527(7) 1 d . U P A 1
H37 H 0.2856 0.0609 0.4117 0.044 Uiso 0.527(7) 1 calc R U P A 1
C44 C 0.2005(8) 0.0089(6) 0.4557(4) 0.0317(19) Uani 0.527(7) 1 d . U P A 1
C45 C 0.1888(13) 0.0017(8) 0.5080(7) 0.030(3) Uani 0.527(7) 1 d . U P A 1
H38 H 0.1346 -0.0282 0.5137 0.036 Uiso 0.527(7) 1 calc R U P A 1
C46 C 0.4111(9) 0.1484(7) 0.4751(4) 0.038(3) Uani 0.527(7) 1 d D U P A 1
C47 C 0.3485(8) 0.2060(6) 0.4394(4) 0.057(3) Uani 0.527(7) 1 d D U P A 1
H39 H 0.3941 0.2431 0.4300 0.085 Uiso 0.527(7) 1 calc R U P A 1
H40 H 0.3088 0.1833 0.4061 0.085 Uiso 0.527(7) 1 calc R U P A 1
H41 H 0.3020 0.2292 0.4589 0.085 Uiso 0.527(7) 1 calc R U P A 1
C48 C 0.4751(8) 0.1855(6) 0.5252(4) 0.049(3) Uani 0.527(7) 1 d D U P A 1
H42 H 0.5212 0.2208 0.5142 0.074 Uiso 0.527(7) 1 calc R U P A 1
H43 H 0.4303 0.2111 0.5445 0.074 Uiso 0.527(7) 1 calc R U P A 1
H44 H 0.5153 0.1488 0.5491 0.074 Uiso 0.527(7) 1 calc R U P A 1
C49 C 0.4839(13) 0.1139(9) 0.4439(5) 0.043(3) Uani 0.527(7) 1 d D U P A 1
H45 H 0.5304 0.1514 0.4360 0.065 Uiso 0.527(7) 1 calc R U P A 1
H46 H 0.5235 0.0752 0.4660 0.065 Uiso 0.527(7) 1 calc R U P A 1
H47 H 0.4444 0.0932 0.4097 0.065 Uiso 0.527(7) 1 calc R U P A 1
C50 C 0.1309(7) -0.0298(5) 0.4078(3) 0.037(2) Uani 0.527(7) 1 d D U P A 1
C51 C 0.0600(8) 0.0274(5) 0.3738(4) 0.049(3) Uani 0.527(7) 1 d D U P A 1
H48 H 0.0145 0.0034 0.3428 0.073 Uiso 0.527(7) 1 calc R U P A 1
H49 H 0.0192 0.0510 0.3964 0.073 Uiso 0.527(7) 1 calc R U P A 1
H50 H 0.1010 0.0643 0.3606 0.073 Uiso 0.527(7) 1 calc R U P A 1
C52 C 0.0646(12) -0.0881(9) 0.4264(6) 0.050(4) Uani 0.527(7) 1 d D U P A 1
H51 H 0.0210 -0.1117 0.3945 0.075 Uiso 0.527(7) 1 calc R U P A 1
H52 H 0.1086 -0.1249 0.4484 0.075 Uiso 0.527(7) 1 calc R U P A 1
H53 H 0.0218 -0.0651 0.4481 0.075 Uiso 0.527(7) 1 calc R U P A 1
C53 C 0.1918(12) -0.0665(9) 0.3707(7) 0.049(4) Uani 0.527(7) 1 d D U P A 1
H54 H 0.1447 -0.0908 0.3405 0.073 Uiso 0.527(7) 1 calc R U P A 1
H55 H 0.2310 -0.0294 0.3564 0.073 Uiso 0.527(7) 1 calc R U P A 1
H56 H 0.2386 -0.1026 0.3916 0.073 Uiso 0.527(7) 1 calc R U P A 1
C101 C 0.260(2) 0.0391(14) 0.5550(10) 0.022(4) Uani 0.473(7) 1 d . U P A 2
C102 C 0.3402(18) 0.0822(19) 0.5430(14) 0.029(4) Uani 0.473(7) 1 d . U P A 2
H57 H 0.3795 0.1127 0.5704 0.035 Uiso 0.473(7) 1 calc R U P A 2
C103 C 0.3609(14) 0.0805(10) 0.4941(9) 0.032(3) Uani 0.473(7) 1 d . U P A 2
C104 C 0.3090(11) 0.0296(6) 0.4543(5) 0.035(3) Uani 0.473(7) 1 d . U P A 2
H58 H 0.3261 0.0288 0.4199 0.042 Uiso 0.473(7) 1 calc R U P A 2
C105 C 0.2361(10) -0.0182(7) 0.4629(4) 0.033(2) Uani 0.473(7) 1 d . U P A 2
C106 C 0.2080(13) -0.0165(9) 0.5137(7) 0.028(3) Uani 0.473(7) 1 d . U P A 2
H59 H 0.1583 -0.0490 0.5214 0.034 Uiso 0.473(7) 1 calc R U P A 2
C107 C 0.1894(7) -0.0812(5) 0.4226(4) 0.040(2) Uani 0.473(7) 1 d D U P A 2
C108 C 0.2203(8) -0.1542(5) 0.4521(4) 0.044(3) Uani 0.473(7) 1 d D U P A 2
H60 H 0.2948 -0.1583 0.4618 0.065 Uiso 0.473(7) 1 calc R U P A 2
H61 H 0.1942 -0.1561 0.4851 0.065 Uiso 0.473(7) 1 calc R U P A 2
H62 H 0.1914 -0.1948 0.4281 0.065 Uiso 0.473(7) 1 calc R U P A 2
C109 C 0.0737(11) -0.0747(10) 0.4074(7) 0.061(5) Uani 0.473(7) 1 d D U P A 2
H63 H 0.0474 -0.0770 0.4404 0.092 Uiso 0.473(7) 1 calc R U P A 2
H64 H 0.0542 -0.0279 0.3890 0.092 Uiso 0.473(7) 1 calc R U P A 2
H65 H 0.0448 -0.1148 0.3830 0.092 Uiso 0.473(7) 1 calc R U P A 2
C110 C 0.2330(14) -0.0778(10) 0.3722(6) 0.059(6) Uani 0.473(7) 1 d D U P A 2
H66 H 0.3075 -0.0821 0.3830 0.089 Uiso 0.473(7) 1 calc R U P A 2
H67 H 0.2051 -0.1180 0.3477 0.089 Uiso 0.473(7) 1 calc R U P A 2
H68 H 0.2145 -0.0311 0.3536 0.089 Uiso 0.473(7) 1 calc R U P A 2
C111 C 0.4471(11) 0.1325(7) 0.4841(5) 0.041(3) Uani 0.473(7) 1 d D U P A 2
C112 C 0.5457(9) 0.1126(7) 0.5254(5) 0.058(3) Uani 0.473(7) 1 d D U P A 2
H69 H 0.5641 0.0619 0.5196 0.086 Uiso 0.473(7) 1 calc R U P A 2
H70 H 0.6007 0.1452 0.5207 0.086 Uiso 0.473(7) 1 calc R U P A 2
H71 H 0.5354 0.1179 0.5623 0.086 Uiso 0.473(7) 1 calc R U P A 2
C113 C 0.4634(17) 0.1238(13) 0.4267(6) 0.057(5) Uani 0.473(7) 1 d D U P A 2
H79 H 0.4819 0.0731 0.4211 0.085 Uiso 0.473(7) 1 calc R U P A 2
H80 H 0.4003 0.1364 0.4001 0.085 Uiso 0.473(7) 1 calc R U P A 2
H81 H 0.5184 0.1563 0.4219 0.085 Uiso 0.473(7) 1 calc R U P A 2
C114 C 0.4182(11) 0.2115(6) 0.4931(5) 0.061(4) Uani 0.473(7) 1 d D . P A 2
H72 H 0.4079 0.2168 0.5300 0.091 Uiso 0.473(7) 1 calc R U P A 2
H73 H 0.4732 0.2441 0.4884 0.091 Uiso 0.473(7) 1 calc R U P A 2
H74 H 0.3551 0.2241 0.4666 0.091 Uiso 0.473(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pd1 N3 2.017(3) . ?
Pd1 N2 2.018(3) . ?
Pd1 N1 2.019(3) . ?
Pd1 N4 2.028(3) . ?
N1 C1 1.354(5) . ?
N1 C4 1.377(5) . ?
N2 C6 1.375(5) . ?
N2 C9 1.377(5) . ?
N3 C11 1.371(5) . ?
N3 C14 1.381(5) . ?
N4 C19 1.351(5) . ?
N4 C16 1.369(5) . ?
P1 O1 1.490(3) . ?
P1 C27 1.781(5) . ?
P1 C22 1.786(5) . ?
P1 C20 1.795(4) . ?
S1 C21 1.721(4) . ?
S1 C24 1.725(5) . ?
S2 C26 1.723(4) . ?
S2 C29 1.736(5) . ?
C1 C20 1.398(6) . ?
C1 C2 1.447(6) . ?
C2 C3 1.360(6) . ?
C2 C21 1.452(6) . ?
C3 C4 1.433(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.399(6) . ?
C5 C31 1.503(6) . ?
C6 C7 1.431(6) . ?
C7 C8 1.352(6) . ?
C8 C9 1.437(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.392(6) . ?
C10 C101 1.48(3) . ?
C10 C40 1.54(3) . ?
C11 C12 1.450(6) . ?
C12 C13 1.338(6) . ?
C13 C14 1.432(6) . ?
C14 C15 1.405(6) . ?
C15 C16 1.384(6) . ?
C15 C54 1.508(6) . ?
C16 C17 1.441(6) . ?
C17 C18 1.359(6) . ?
C18 C19 1.448(6) . ?
C18 C26 1.452(6) . ?
C19 C20 1.401(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.422(6) . ?
C23 C24 1.364(7) . ?
C24 C25 1.504(6) . ?
C26 C27 1.365(6) . ?
C27 C28 1.425(6) . ?
C28 C29 1.351(7) . ?
C29 C30 1.497(6) . ?
C31 C36 1.400(6) . ?
C31 C32 1.403(6) . ?
C32 C33 1.387(6) . ?
C32 C37 1.502(6) . ?
C33 C34 1.378(7) . ?
C34 C35 1.367(7) . ?
C34 C38 1.516(7) . ?
C35 C36 1.394(6) . ?
C36 C39 1.505(7) . ?
C54 C59 1.401(6) . ?
C54 C55 1.403(6) . ?
C55 C56 1.395(6) . ?
C55 C60 1.508(7) . ?
C56 C57 1.388(7) . ?
C57 C58 1.383(6) . ?
C57 C61 1.524(6) . ?
C58 C59 1.405(6) . ?
C59 C62 1.500(6) . ?
Cl1 C63 1.755(6) . ?
Cl2 C63 1.737(6) . ?
Cl3 C63 1.751(7) . ?
Cl4 C63 1.748(6) . ?
C65 N5 1.202(11) . ?
C65 C66 1.402(12) . ?
C40 C45 1.26(3) . ?
C40 C41 1.39(3) . ?
C41 C42 1.46(3) . ?
C42 C43 1.35(2) . ?
C42 C46 1.51(2) . ?
C43 C44 1.377(15) . ?
C44 C45 1.38(2) . ?
C44 C50 1.523(13) . ?
C46 C47 1.512(12) . ?
C46 C48 1.517(12) . ?
C46 C49 1.532(14) . ?
C50 C52 1.534(13) . ?
C50 C51 1.538(11) . ?
C50 C53 1.538(13) . ?
C101 C102 1.42(3) . ?
C101 C106 1.51(3) . ?
C102 C103 1.33(4) . ?
C103 C104 1.43(2) . ?
C103 C111 1.57(2) . ?
C104 C105 1.371(16) . ?
C105 C106 1.42(2) . ?
C105 C107 1.570(14) . ?
C107 C109 1.522(14) . ?
C107 C110 1.524(14) . ?
C107 C108 1.539(11) . ?
C111 C114 1.527(14) . ?
C111 C113 1.528(15) . ?
C111 C112 1.530(14) . ?

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 Pd1 N2 90.43(14) . . ?
N3 Pd1 N1 179.19(14) . . ?
N2 Pd1 N1 89.46(13) . . ?
N3 Pd1 N4 89.49(14) . . ?
N2 Pd1 N4 179.53(15) . . ?
N1 Pd1 N4 90.61(14) . . ?
C1 N1 C4 106.3(3) . . ?
C1 N1 Pd1 126.3(3) . . ?
C4 N1 Pd1 127.3(3) . . ?
C6 N2 C9 106.3(3) . . ?
C6 N2 Pd1 127.0(3) . . ?
C9 N2 Pd1 126.6(3) . . ?
C11 N3 C14 107.1(3) . . ?
C11 N3 Pd1 126.1(3) . . ?
C14 N3 Pd1 126.8(3) . . ?
C19 N4 C16 106.6(3) . . ?
C19 N4 Pd1 126.0(3) . . ?
C16 N4 Pd1 127.3(3) . . ?
O1 P1 C27 111.1(2) . . ?
O1 P1 C22 111.2(2) . . ?
C27 P1 C22 114.0(2) . . ?
O1 P1 C20 113.02(19) . . ?
C27 P1 C20 103.1(2) . . ?
C22 P1 C20 104.0(2) . . ?
C21 S1 C24 92.6(2) . . ?
C26 S2 C29 92.0(2) . . ?
N1 C1 C20 126.0(4) . . ?
N1 C1 C2 110.4(3) . . ?
C20 C1 C2 123.6(4) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 C21 131.0(4) . . ?
C1 C2 C21 122.4(4) . . ?
C2 C3 C4 107.0(4) . . ?
N1 C4 C5 125.9(4) . . ?
N1 C4 C3 109.9(4) . . ?
C5 C4 C3 124.2(4) . . ?
C4 C5 C6 123.8(4) . . ?
C4 C5 C31 116.8(3) . . ?
C6 C5 C31 119.3(3) . . ?
N2 C6 C5 126.1(4) . . ?
N2 C6 C7 109.9(3) . . ?
C5 C6 C7 124.0(4) . . ?
C8 C7 C6 107.1(4) . . ?
C7 C8 C9 107.4(4) . . ?
N2 C9 C10 125.4(4) . . ?
N2 C9 C8 109.3(3) . . ?
C10 C9 C8 125.3(4) . . ?
C9 C10 C11 124.9(4) . . ?
C9 C10 C101 116.3(11) . . ?
C11 C10 C101 118.4(12) . . ?
C9 C10 C40 119.0(11) . . ?
C11 C10 C40 116.0(11) . . ?
N3 C11 C10 126.4(4) . . ?
N3 C11 C12 108.5(3) . . ?
C10 C11 C12 125.1(4) . . ?
C13 C12 C11 107.6(4) . . ?
C12 C13 C14 107.8(4) . . ?
N3 C14 C15 126.3(4) . . ?
N3 C14 C13 109.0(4) . . ?
C15 C14 C13 124.7(4) . . ?
C16 C15 C14 123.7(4) . . ?
C16 C15 C54 119.3(4) . . ?
C14 C15 C54 117.0(3) . . ?
N4 C16 C15 126.3(4) . . ?
N4 C16 C17 109.7(3) . . ?
C15 C16 C17 124.1(4) . . ?
C18 C17 C16 107.1(4) . . ?
C17 C18 C19 106.0(4) . . ?
C17 C18 C26 131.9(4) . . ?
C19 C18 C26 121.6(4) . . ?
N4 C19 C20 126.1(4) . . ?
N4 C19 C18 110.6(4) . . ?
C20 C19 C18 123.2(4) . . ?
C1 C20 C19 124.4(4) . . ?
C1 C20 P1 117.7(3) . . ?
C19 C20 P1 117.6(3) . . ?
C22 C21 C2 125.5(4) . . ?
C22 C21 S1 110.8(3) . . ?
C2 C21 S1 123.6(3) . . ?
C21 C22 C23 112.8(4) . . ?
C21 C22 P1 116.9(3) . . ?
C23 C22 P1 128.0(4) . . ?
C24 C23 C22 113.3(4) . . ?
C23 C24 C25 128.1(4) . . ?
C23 C24 S1 110.6(3) . . ?
C25 C24 S1 121.3(4) . . ?
C27 C26 C18 125.9(4) . . ?
C27 C26 S2 110.5(3) . . ?
C18 C26 S2 123.4(3) . . ?
C26 C27 C28 113.5(4) . . ?
C26 C27 P1 116.9(3) . . ?
C28 C27 P1 127.8(4) . . ?
C29 C28 C27 112.6(4) . . ?
C28 C29 C30 127.5(4) . . ?
C28 C29 S2 111.2(3) . . ?
C30 C29 S2 121.2(4) . . ?
C36 C31 C32 119.4(4) . . ?
C36 C31 C5 121.1(4) . . ?
C32 C31 C5 119.3(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 C37 120.3(4) . . ?
C31 C32 C37 120.6(4) . . ?
C34 C33 C32 122.0(5) . . ?
C35 C34 C33 118.2(4) . . ?
C35 C34 C38 122.3(5) . . ?
C33 C34 C38 119.4(5) . . ?
C34 C35 C36 122.5(4) . . ?
C35 C36 C31 118.7(4) . . ?
C35 C36 C39 121.0(4) . . ?
C31 C36 C39 120.3(4) . . ?
C59 C54 C55 120.4(4) . . ?
C59 C54 C15 120.3(4) . . ?
C55 C54 C15 119.2(4) . . ?
C56 C55 C54 119.0(4) . . ?
C56 C55 C60 120.4(4) . . ?
C54 C55 C60 120.7(4) . . ?
C57 C56 C55 121.6(4) . . ?
C58 C57 C56 118.8(4) . . ?
C58 C57 C61 119.6(4) . . ?
C56 C57 C61 121.6(4) . . ?
C57 C58 C59 121.6(4) . . ?
C54 C59 C58 118.7(4) . . ?
C54 C59 C62 122.2(4) . . ?
C58 C59 C62 119.1(4) . . ?
Cl2 C63 Cl4 110.7(3) . . ?
Cl2 C63 Cl3 108.3(3) . . ?
Cl4 C63 Cl3 109.8(3) . . ?
Cl2 C63 Cl1 109.1(3) . . ?
Cl4 C63 Cl1 110.0(3) . . ?
Cl3 C63 Cl1 108.9(3) . . ?
N5 C65 C66 170.2(11) . . ?
C45 C40 C41 120(2) . . ?
C45 C40 C10 128(2) . . ?
C41 C40 C10 110.8(18) . . ?
C40 C41 C42 119(2) . . ?
C43 C42 C41 115.8(17) . . ?
C43 C42 C46 119.4(15) . . ?
C41 C42 C46 124.5(17) . . ?
C42 C43 C44 122.8(12) . . ?
C43 C44 C45 117.2(11) . . ?
C43 C44 C50 120.6(8) . . ?
C45 C44 C50 122.2(10) . . ?
C40 C45 C44 124.5(19) . . ?
C42 C46 C47 107.4(10) . . ?
C42 C46 C48 113.1(11) . . ?
C47 C46 C48 108.4(9) . . ?
C42 C46 C49 111.7(13) . . ?
C47 C46 C49 108.3(10) . . ?
C48 C46 C49 107.8(9) . . ?
C44 C50 C52 112.1(9) . . ?
C44 C50 C51 108.3(8) . . ?
C52 C50 C51 108.3(8) . . ?
C44 C50 C53 111.7(11) . . ?
C52 C50 C53 108.4(9) . . ?
C51 C50 C53 107.8(8) . . ?
C102 C101 C10 127.0(18) . . ?
C102 C101 C106 119(2) . . ?
C10 C101 C106 113.5(19) . . ?
C103 C102 C101 121(2) . . ?
C102 C103 C104 120(2) . . ?
C102 C103 C111 117.3(18) . . ?
C104 C103 C111 122.8(16) . . ?
C105 C104 C103 123.7(13) . . ?
C104 C105 C106 118.7(11) . . ?
C104 C105 C107 124.0(10) . . ?
C106 C105 C107 116.9(11) . . ?
C105 C106 C101 117.4(18) . . ?
C109 C107 C110 111.0(9) . . ?
C109 C107 C108 109.6(9) . . ?
C110 C107 C108 109.1(8) . . ?
C109 C107 C105 109.7(11) . . ?
C110 C107 C105 109.8(10) . . ?
C108 C107 C105 107.5(8) . . ?
C114 C111 C113 109.8(11) . . ?
C114 C111 C112 109.6(10) . . ?
C113 C111 C112 109.3(10) . . ?
C114 C111 C103 109.0(11) . . ?
C113 C111 C103 111.4(16) . . ?
C112 C111 C103 107.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 179.7(4) . . . . ?
Pd1 N1 C1 C20 -2.2(6) . . . . ?
C4 N1 C1 C2 -1.8(5) . . . . ?
Pd1 N1 C1 C2 176.3(3) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C20 C1 C2 C3 179.7(4) . . . . ?
N1 C1 C2 C21 -173.8(4) . . . . ?
C20 C1 C2 C21 4.7(7) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C21 C2 C3 C4 174.3(4) . . . . ?
C1 N1 C4 C5 -177.8(4) . . . . ?
Pd1 N1 C4 C5 4.1(6) . . . . ?
C1 N1 C4 C3 1.7(5) . . . . ?
Pd1 N1 C4 C3 -176.4(3) . . . . ?
C2 C3 C4 N1 -1.0(5) . . . . ?
C2 C3 C4 C5 178.6(4) . . . . ?
N1 C4 C5 C6 1.5(7) . . . . ?
C3 C4 C5 C6 -177.9(4) . . . . ?
N1 C4 C5 C31 177.6(4) . . . . ?
C3 C4 C5 C31 -1.9(6) . . . . ?
C9 N2 C6 C5 -179.5(4) . . . . ?
Pd1 N2 C6 C5 4.4(6) . . . . ?
C9 N2 C6 C7 0.9(5) . . . . ?
Pd1 N2 C6 C7 -175.2(3) . . . . ?
C4 C5 C6 N2 -6.1(7) . . . . ?
C31 C5 C6 N2 178.0(4) . . . . ?
C4 C5 C6 C7 173.5(4) . . . . ?
C31 C5 C6 C7 -2.4(6) . . . . ?
N2 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C6 C7 C8 C9 -1.9(5) . . . . ?
C6 N2 C9 C10 177.0(4) . . . . ?
Pd1 N2 C9 C10 -6.9(6) . . . . ?
C6 N2 C9 C8 -2.1(5) . . . . ?
Pd1 N2 C9 C8 174.0(3) . . . . ?
C7 C8 C9 N2 2.6(5) . . . . ?
C7 C8 C9 C10 -176.5(4) . . . . ?
N2 C9 C10 C11 1.9(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
N2 C9 C10 C101 -170.2(10) . . . . ?
C8 C9 C10 C101 8.7(11) . . . . ?
N2 C9 C10 C40 179.2(11) . . . . ?
C8 C9 C10 C40 -1.8(12) . . . . ?
C14 N3 C11 C10 -179.5(4) . . . . ?
Pd1 N3 C11 C10 -2.2(7) . . . . ?
C14 N3 C11 C12 -0.9(5) . . . . ?
Pd1 N3 C11 C12 176.4(3) . . . . ?
C9 C10 C11 N3 3.0(8) . . . . ?
C101 C10 C11 N3 175.0(10) . . . . ?
C40 C10 C11 N3 -174.4(11) . . . . ?
C9 C10 C11 C12 -175.4(5) . . . . ?
C101 C10 C11 C12 -3.4(11) . . . . ?
C40 C10 C11 C12 7.2(12) . . . . ?
N3 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C11 N3 C14 C15 -179.5(4) . . . . ?
Pd1 N3 C14 C15 3.3(6) . . . . ?
C11 N3 C14 C13 0.6(5) . . . . ?
Pd1 N3 C14 C13 -176.6(3) . . . . ?
C12 C13 C14 N3 -0.1(5) . . . . ?
C12 C13 C14 C15 -180.0(4) . . . . ?
N3 C14 C15 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
N3 C14 C15 C54 178.9(4) . . . . ?
C13 C14 C15 C54 -1.2(7) . . . . ?
C19 N4 C16 C15 179.1(4) . . . . ?
Pd1 N4 C16 C15 -3.5(6) . . . . ?
C19 N4 C16 C17 -1.1(5) . . . . ?
Pd1 N4 C16 C17 176.3(3) . . . . ?
C14 C15 C16 N4 0.6(7) . . . . ?
C54 C15 C16 N4 -178.7(4) . . . . ?
C14 C15 C16 C17 -179.2(4) . . . . ?
C54 C15 C16 C17 1.5(6) . . . . ?
N4 C16 C17 C18 -0.6(5) . . . . ?
C15 C16 C17 C18 179.2(4) . . . . ?
C16 C17 C18 C19 2.0(5) . . . . ?
C16 C17 C18 C26 -170.3(5) . . . . ?
C16 N4 C19 C20 -180.0(4) . . . . ?
Pd1 N4 C19 C20 2.6(7) . . . . ?
C16 N4 C19 C18 2.4(5) . . . . ?
Pd1 N4 C19 C18 -175.1(3) . . . . ?
C17 C18 C19 N4 -2.8(5) . . . . ?
C26 C18 C19 N4 170.4(4) . . . . ?
C17 C18 C19 C20 179.5(4) . . . . ?
C26 C18 C19 C20 -7.3(7) . . . . ?
N1 C1 C20 C19 8.4(7) . . . . ?
C2 C1 C20 C19 -169.9(4) . . . . ?
N1 C1 C20 P1 -165.9(3) . . . . ?
C2 C1 C20 P1 15.8(6) . . . . ?
N4 C19 C20 C1 -8.7(7) . . . . ?
C18 C19 C20 C1 168.7(4) . . . . ?
N4 C19 C20 P1 165.6(4) . . . . ?
C18 C19 C20 P1 -17.0(6) . . . . ?
O1 P1 C20 C1 89.2(4) . . . . ?
C27 P1 C20 C1 -150.8(3) . . . . ?
C22 P1 C20 C1 -31.6(4) . . . . ?
O1 P1 C20 C19 -85.5(4) . . . . ?
C27 P1 C20 C19 34.5(4) . . . . ?
C22 P1 C20 C19 153.7(4) . . . . ?
C3 C2 C21 C22 -176.6(5) . . . . ?
C1 C2 C21 C22 -3.0(7) . . . . ?
C3 C2 C21 S1 -0.5(7) . . . . ?
C1 C2 C21 S1 173.2(3) . . . . ?
C24 S1 C21 C22 -0.5(4) . . . . ?
C24 S1 C21 C2 -177.1(4) . . . . ?
C2 C21 C22 C23 176.9(4) . . . . ?
S1 C21 C22 C23 0.4(5) . . . . ?
C2 C21 C22 P1 -19.0(6) . . . . ?
S1 C21 C22 P1 164.5(2) . . . . ?
O1 P1 C22 C21 -89.1(4) . . . . ?
C27 P1 C22 C21 144.3(4) . . . . ?
C20 P1 C22 C21 32.8(4) . . . . ?
O1 P1 C22 C23 72.1(5) . . . . ?
C27 P1 C22 C23 -54.5(5) . . . . ?
C20 P1 C22 C23 -165.9(4) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
P1 C22 C23 C24 -162.0(4) . . . . ?
C22 C23 C24 C25 179.7(5) . . . . ?
C22 C23 C24 S1 -0.2(5) . . . . ?
C21 S1 C24 C23 0.4(4) . . . . ?
C21 S1 C24 C25 -179.5(4) . . . . ?
C17 C18 C26 C27 178.5(5) . . . . ?
C19 C18 C26 C27 7.3(7) . . . . ?
C17 C18 C26 S2 2.6(7) . . . . ?
C19 C18 C26 S2 -168.7(3) . . . . ?
C29 S2 C26 C27 0.3(4) . . . . ?
C29 S2 C26 C18 176.8(4) . . . . ?
C18 C26 C27 C28 -176.6(4) . . . . ?
S2 C26 C27 C28 -0.3(5) . . . . ?
C18 C26 C27 P1 17.3(6) . . . . ?
S2 C26 C27 P1 -166.3(2) . . . . ?
O1 P1 C27 C26 87.0(4) . . . . ?
C22 P1 C27 C26 -146.4(4) . . . . ?
C20 P1 C27 C26 -34.4(4) . . . . ?
O1 P1 C27 C28 -76.8(5) . . . . ?
C22 P1 C27 C28 49.9(5) . . . . ?
C20 P1 C27 C28 161.9(4) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
P1 C27 C28 C29 164.3(4) . . . . ?
C27 C28 C29 C30 -177.2(5) . . . . ?
C27 C28 C29 S2 0.1(5) . . . . ?
C26 S2 C29 C28 -0.2(4) . . . . ?
C26 S2 C29 C30 177.2(4) . . . . ?
C4 C5 C31 C36 82.3(5) . . . . ?
C6 C5 C31 C36 -101.5(5) . . . . ?
C4 C5 C31 C32 -92.8(5) . . . . ?
C6 C5 C31 C32 83.4(5) . . . . ?
C36 C31 C32 C33 -1.9(6) . . . . ?
C5 C31 C32 C33 173.4(4) . . . . ?
C36 C31 C32 C37 179.1(4) . . . . ?
C5 C31 C32 C37 -5.7(6) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C37 C32 C33 C34 -179.4(4) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C32 C33 C34 C38 -177.4(5) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C38 C34 C35 C36 176.7(5) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C34 C35 C36 C39 -179.3(5) . . . . ?
C32 C31 C36 C35 1.4(6) . . . . ?
C5 C31 C36 C35 -173.8(4) . . . . ?
C32 C31 C36 C39 -179.8(4) . . . . ?
C5 C31 C36 C39 5.1(6) . . . . ?
C16 C15 C54 C59 -83.5(5) . . . . ?
C14 C15 C54 C59 97.1(5) . . . . ?
C16 C15 C54 C55 98.2(5) . . . . ?
C14 C15 C54 C55 -81.1(5) . . . . ?
C59 C54 C55 C56 -1.3(6) . . . . ?
C15 C54 C55 C56 177.0(4) . . . . ?
C59 C54 C55 C60 177.9(4) . . . . ?
C15 C54 C55 C60 -3.8(6) . . . . ?
C54 C55 C56 C57 0.9(6) . . . . ?
C60 C55 C56 C57 -178.3(4) . . . . ?
C55 C56 C57 C58 0.0(6) . . . . ?
C55 C56 C57 C61 179.0(4) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C61 C57 C58 C59 -179.5(4) . . . . ?
C55 C54 C59 C58 0.7(6) . . . . ?
C15 C54 C59 C58 -177.5(4) . . . . ?
C55 C54 C59 C62 -179.4(4) . . . . ?
C15 C54 C59 C62 2.4(6) . . . . ?
C57 C58 C59 C54 0.1(6) . . . . ?
C57 C58 C59 C62 -179.8(4) . . . . ?
C9 C10 C40 C45 -105(2) . . . . ?
C11 C10 C40 C45 72(3) . . . . ?
C9 C10 C40 C41 63(2) . . . . ?
C11 C10 C40 C41 -119.5(18) . . . . ?
C45 C40 C41 C42 -4(4) . . . . ?
C10 C40 C41 C42 -174.0(19) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C40 C41 C42 C46 176(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C46 C42 C43 C44 -173.6(12) . . . . ?
C42 C43 C44 C45 -0.2(19) . . . . ?
C42 C43 C44 C50 177.5(12) . . . . ?
C41 C40 C45 C44 5(3) . . . . ?
C10 C40 C45 C44 172.9(17) . . . . ?
C43 C44 C45 C40 -3(2) . . . . ?
C50 C44 C45 C40 179.2(19) . . . . ?
C43 C42 C46 C47 61.0(16) . . . . ?
C41 C42 C46 C47 -112.8(17) . . . . ?
C43 C42 C46 C48 -179.5(12) . . . . ?
C41 C42 C46 C48 7(2) . . . . ?
C43 C42 C46 C49 -57.6(16) . . . . ?
C41 C42 C46 C49 128.5(18) . . . . ?
C43 C44 C50 C52 170.3(11) . . . . ?
C45 C44 C50 C52 -12.1(15) . . . . ?
C43 C44 C50 C51 -70.2(12) . . . . ?
C45 C44 C50 C51 107.4(12) . . . . ?
C43 C44 C50 C53 48.5(14) . . . . ?
C45 C44 C50 C53 -133.9(12) . . . . ?
C9 C10 C101 C102 62(3) . . . . ?
C11 C10 C101 C102 -111(3) . . . . ?
C9 C10 C101 C106 -127.6(16) . . . . ?
C11 C10 C101 C106 60(2) . . . . ?
C10 C101 C102 C103 178(2) . . . . ?
C106 C101 C102 C103 8(4) . . . . ?
C101 C102 C103 C104 -6(3) . . . . ?
C101 C102 C103 C111 177(2) . . . . ?
C102 C103 C104 C105 1(2) . . . . ?
C111 C103 C104 C105 177.5(12) . . . . ?
C103 C104 C105 C106 1(2) . . . . ?
C103 C104 C105 C107 -171.5(12) . . . . ?
C104 C105 C106 C101 1(2) . . . . ?
C107 C105 C106 C101 174.0(15) . . . . ?
C102 C101 C106 C105 -5(3) . . . . ?
C10 C101 C106 C105 -176.4(15) . . . . ?
C104 C105 C107 C109 -125.3(14) . . . . ?
C106 C105 C107 C109 61.6(14) . . . . ?
C104 C105 C107 C110 -3.1(16) . . . . ?
C106 C105 C107 C110 -176.2(11) . . . . ?
C104 C105 C107 C108 115.5(12) . . . . ?
C106 C105 C107 C108 -57.6(13) . . . . ?
C102 C103 C111 C114 -60(2) . . . . ?
C104 C103 C111 C114 124.1(13) . . . . ?
C102 C103 C111 C113 179.1(18) . . . . ?
C104 C103 C111 C113 2.8(17) . . . . ?
C102 C103 C111 C112 59(2) . . . . ?
C104 C103 C111 C112 -117.0(13) . . . . ?

_refine_diff_density_max         1.493
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_1117kf
_database_code_depnum_ccdc_archive 'CCDC 1572123'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C82 H71 N6 Ni O5 P S2, C Cl2, 0.5(C H2 Cl2), 0.317(O), 1.68(C O), 0.59(C H3 O)'
_chemical_formula_sum            'C85.77 H73.77 Cl3 N6 Ni O7.59 P S2'
_chemical_formula_weight         1570.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0591(17)
_cell_length_b                   27.873(3)
_cell_length_c                   18.771(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.374(3)
_cell_angle_gamma                90
_cell_volume                     7724.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4898
_cell_measurement_theta_min      31.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             3269
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.507
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            50140
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.772
_diffrn_reflns_theta_max         68.346
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             13707
_reflns_number_gt                11240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²+19.1738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13707
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2385
_refine_ls_wR_factor_gt          0.2261
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60412(4) 0.60057(2) 0.36375(3) 0.02036(19) Uani 1 1 d . . . . .
N1 N 0.6328(2) 0.65278(11) 0.43317(17) 0.0214(7) Uani 1 1 d . . . . .
N2 N 0.7215(2) 0.60861(11) 0.33845(17) 0.0214(7) Uani 1 1 d . . . . .
N3 N 0.5746(2) 0.54882(11) 0.29405(17) 0.0229(7) Uani 1 1 d . . . . .
N4 N 0.4875(2) 0.59200(11) 0.39140(17) 0.0217(7) Uani 1 1 d . . . . .
N5 N 0.6077(2) 0.78150(12) 0.60414(18) 0.0242(7) Uani 1 1 d . . . . .
N6 N 0.2879(2) 0.59369(13) 0.56393(19) 0.0288(8) Uani 1 1 d . . . . .
O1 O 0.7134(2) 0.81010(11) 0.71528(17) 0.0334(7) Uani 1 1 d . . . . .
O2 O 0.74295(19) 0.73190(11) 0.66176(16) 0.0318(7) Uani 1 1 d . . . . .
O3 O 0.35168(19) 0.51099(11) 0.55212(18) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.2506(2) 0.52553(11) 0.63786(17) 0.0362(7) Uani 1 1 d . . . . .
O8 O 0.34057(18) 0.72972(10) 0.43073(16) 0.0293(6) Uani 1 1 d . . . . .
P1 P 0.40444(6) 0.70508(4) 0.49064(5) 0.0226(2) Uani 1 1 d . . . . .
S1 S 0.68119(6) 0.76582(4) 0.68173(5) 0.0267(2) Uani 1 1 d . . . . .
S2 S 0.27401(7) 0.53361(4) 0.56919(6) 0.0294(2) Uani 1 1 d . . . . .
C1 C 0.5734(2) 0.67663(13) 0.4671(2) 0.0211(8) Uani 1 1 d . . . . .
C2 C 0.6189(3) 0.71331(14) 0.5164(2) 0.0226(8) Uani 1 1 d . . . . .
C3 C 0.7081(3) 0.71150(14) 0.5106(2) 0.0237(8) Uani 1 1 d . . . . .
H1 H 0.7560 0.7305 0.5368 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7156(2) 0.67548(14) 0.4577(2) 0.0235(8) Uani 1 1 d . . . . .
C5 C 0.7937(3) 0.66730(14) 0.4308(2) 0.0239(8) Uani 1 1 d . . . . .
C6 C 0.7938(3) 0.63616(14) 0.3730(2) 0.0240(8) Uani 1 1 d . . . . .
C7 C 0.8687(3) 0.63222(15) 0.3359(2) 0.0286(9) Uani 1 1 d . . . . .
H2 H 0.9263 0.6470 0.3497 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8412(3) 0.60342(15) 0.2778(2) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.8756 0.5946 0.2425 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7506(3) 0.58869(14) 0.2795(2) 0.0242(8) Uani 1 1 d . . . . .
C10 C 0.7025(3) 0.55580(14) 0.2303(2) 0.0232(8) Uani 1 1 d . . . . .
C11 C 0.6211(3) 0.53584(14) 0.2404(2) 0.0237(8) Uani 1 1 d . . . . .
C12 C 0.5757(3) 0.49730(15) 0.1975(2) 0.0272(9) Uani 1 1 d . . . . .
H4 H 0.5930 0.4829 0.1565 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5032(3) 0.48525(15) 0.2266(2) 0.0278(9) Uani 1 1 d . . . . .
H5 H 0.4613 0.4601 0.2108 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5018(3) 0.51753(14) 0.2856(2) 0.0243(8) Uani 1 1 d . . . . .
C15 C 0.4327(3) 0.51847(14) 0.3253(2) 0.0247(8) Uani 1 1 d . . . . .
C16 C 0.4285(3) 0.55367(14) 0.3761(2) 0.0248(8) Uani 1 1 d . . . . .
C17 C 0.3576(3) 0.55758(15) 0.4174(2) 0.0260(8) Uani 1 1 d . . . . .
H6 H 0.3094 0.5355 0.4168 0.031 Uiso 1 1 calc R U . . .
C88 C 0.3720(3) 0.59829(14) 0.4571(2) 0.0244(8) Uani 1 1 d . . . . .
C19 C 0.4502(2) 0.62049(14) 0.4360(2) 0.0226(8) Uani 1 1 d . . . . .
C20 C 0.4839(2) 0.66494(14) 0.4629(2) 0.0218(8) Uani 1 1 d . . . . .
C21 C 0.5683(3) 0.74371(14) 0.5569(2) 0.0234(8) Uani 1 1 d . . . . .
C22 C 0.4763(3) 0.74693(14) 0.5452(2) 0.0237(8) Uani 1 1 d . . . . .
C23 C 0.4526(3) 0.79113(14) 0.5781(2) 0.0248(8) Uani 1 1 d . . . . .
C24 C 0.5336(3) 0.81126(15) 0.6153(2) 0.0257(8) Uani 1 1 d . . . . .
C25 C 0.5353(3) 0.85390(15) 0.6532(2) 0.0311(9) Uani 1 1 d . . . . .
H7 H 0.5904 0.8668 0.6796 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4535(3) 0.87704(16) 0.6510(3) 0.0348(10) Uani 1 1 d . . . . .
H8 H 0.4523 0.9061 0.6773 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3728(3) 0.85871(16) 0.6112(3) 0.0329(10) Uani 1 1 d . . . . .
H9 H 0.3181 0.8760 0.6094 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3708(3) 0.81575(15) 0.5741(2) 0.0291(9) Uani 1 1 d . . . . .
H10 H 0.3157 0.8034 0.5468 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3362(3) 0.61840(14) 0.5178(2) 0.0250(8) Uani 1 1 d . . . . .
C30 C 0.3495(3) 0.66486(15) 0.5423(2) 0.0259(8) Uani 1 1 d . . . . .
C31 C 0.3078(3) 0.67079(16) 0.6043(2) 0.0285(9) Uani 1 1 d . . . . .
C32 C 0.2683(3) 0.62692(16) 0.6162(2) 0.0310(9) Uani 1 1 d . . . . .
C33 C 0.2191(4) 0.62139(18) 0.6714(3) 0.0413(11) Uani 1 1 d . . . . .
H11 H 0.1916 0.5916 0.6788 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2116(4) 0.6603(2) 0.7145(3) 0.0476(13) Uani 1 1 d . . . . .
H12 H 0.1776 0.6573 0.7519 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2527(4) 0.70413(18) 0.7049(3) 0.0422(11) Uani 1 1 d . . . . .
H13 H 0.2473 0.7303 0.7362 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3014(3) 0.70965(16) 0.6500(2) 0.0322(9) Uani 1 1 d . . . . .
H14 H 0.3298 0.7393 0.6436 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6112(3) 0.73676(15) 0.7332(2) 0.0283(9) Uani 1 1 d . . . . .
C38 C 0.5776(3) 0.76173(17) 0.7861(3) 0.0372(10) Uani 1 1 d . . . . .
H15 H 0.5926 0.7945 0.7957 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5218(4) 0.73785(19) 0.8245(3) 0.0426(11) Uani 1 1 d . . . . .
H16 H 0.4976 0.7548 0.8603 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5000(3) 0.68973(18) 0.8122(3) 0.0398(11) Uani 1 1 d . . . . .
C41 C 0.5331(4) 0.66626(17) 0.7582(3) 0.0444(12) Uani 1 1 d . . . . .
H17 H 0.5169 0.6337 0.7478 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5890(3) 0.68891(16) 0.7190(3) 0.0373(10) Uani 1 1 d . . . . .
H18 H 0.6122 0.6720 0.6826 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4401(4) 0.6643(2) 0.8569(3) 0.0574(15) Uani 1 1 d . . . . .
H19 H 0.4236 0.6867 0.8923 0.086 Uiso 1 1 calc R U . . .
H20 H 0.3851 0.6526 0.8247 0.086 Uiso 1 1 calc R U . . .
H21 H 0.4732 0.6371 0.8826 0.086 Uiso 1 1 calc R U . . .
C44 C 0.1799(3) 0.52258(15) 0.4992(2) 0.0288(9) Uani 1 1 d . . . . .
C45 C 0.1031(3) 0.55124(18) 0.4921(3) 0.0378(10) Uani 1 1 d . . . . .
H22 H 0.1008 0.5771 0.5247 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0300(3) 0.54152(19) 0.4366(3) 0.0420(11) Uani 1 1 d . . . . .
H23 H -0.0231 0.5607 0.4316 0.050 Uiso 1 1 calc R U . . .
C47 C 0.0331(3) 0.50419(16) 0.3884(2) 0.0334(10) Uani 1 1 d . . . . .
C48 C 0.1099(3) 0.47644(16) 0.3966(3) 0.0344(10) Uani 1 1 d . . . . .
H24 H 0.1124 0.4511 0.3632 0.041 Uiso 1 1 calc R U . . .
C49 C 0.1839(3) 0.48450(16) 0.4526(3) 0.0344(10) Uani 1 1 d . . . . .
H25 H 0.2358 0.4644 0.4587 0.041 Uiso 1 1 calc R U . . .
C50 C -0.0452(4) 0.49365(19) 0.3265(3) 0.0445(12) Uani 1 1 d . . . . .
H26 H -0.0945 0.5164 0.3279 0.067 Uiso 1 1 calc R U . . .
H27 H -0.0251 0.4969 0.2801 0.067 Uiso 1 1 calc R U . . .
H28 H -0.0668 0.4609 0.3312 0.067 Uiso 1 1 calc R U . . .
C51 C 0.8773(3) 0.69654(15) 0.4592(2) 0.0250(8) Uani 1 1 d . . . . .
C52 C 0.9410(3) 0.68033(16) 0.5187(2) 0.0318(9) Uani 1 1 d . . . . .
C53 C 1.0195(3) 0.70748(19) 0.5424(3) 0.0509(14) Uani 1 1 d . . . . .
H29 H 1.0631 0.6967 0.5829 0.061 Uiso 1 1 calc R U . . .
C54 C 1.0350(4) 0.7496(2) 0.5080(4) 0.0602(17) Uani 1 1 d . . . . .
C55 C 0.9696(3) 0.76540(17) 0.4497(3) 0.0423(12) Uani 1 1 d . . . . .
H30 H 0.9793 0.7946 0.4262 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8908(3) 0.73972(15) 0.4251(2) 0.0301(9) Uani 1 1 d . . . . .
C57 C 0.9264(3) 0.63507(17) 0.5573(3) 0.0374(10) Uani 1 1 d . . . . .
H31 H 0.9780 0.6296 0.5974 0.056 Uiso 1 1 calc R U . . .
H32 H 0.8708 0.6378 0.5768 0.056 Uiso 1 1 calc R U . . .
H33 H 0.9209 0.6081 0.5233 0.056 Uiso 1 1 calc R U . . .
C58 C 1.1232(5) 0.7773(3) 0.5314(6) 0.100(3) Uani 1 1 d . . . . .
H34 H 1.1221 0.8060 0.5012 0.150 Uiso 1 1 calc R U . . .
H35 H 1.1298 0.7868 0.5825 0.150 Uiso 1 1 calc R U . . .
H36 H 1.1743 0.7569 0.5257 0.150 Uiso 1 1 calc R U . . .
C59 C 0.8220(3) 0.75841(16) 0.3620(3) 0.0359(10) Uani 1 1 d . . . . .
H37 H 0.7706 0.7362 0.3515 0.054 Uiso 1 1 calc R U . . .
H38 H 0.8008 0.7900 0.3742 0.054 Uiso 1 1 calc R U . . .
H39 H 0.8499 0.7612 0.3192 0.054 Uiso 1 1 calc R U . . .
C60 C 0.7392(3) 0.54282(15) 0.1647(2) 0.0257(8) Uani 1 1 d . . . . .
C61 C 0.7706(3) 0.49642(15) 0.1546(2) 0.0263(8) Uani 1 1 d . . . . .
H40 H 0.7707 0.4728 0.1911 0.032 Uiso 1 1 calc R U . . .
C62 C 0.8015(3) 0.48455(16) 0.0919(2) 0.0292(9) Uani 1 1 d . . . . .
C63 C 0.8008(3) 0.51967(16) 0.0393(2) 0.0329(9) Uani 1 1 d . . . . .
H41 H 0.8202 0.5116 -0.0043 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7725(3) 0.56660(17) 0.0487(3) 0.0379(10) Uani 1 1 d . . . . .
C65 C 0.7419(3) 0.57753(16) 0.1122(2) 0.0313(9) Uani 1 1 d . . . . .
H42 H 0.7225 0.6093 0.1196 0.038 Uiso 1 1 calc R U . . .
C66 C 0.8349(3) 0.43293(17) 0.0821(3) 0.0358(10) Uani 1 1 d . . . . .
C67 C 0.7573(4) 0.39768(18) 0.0847(3) 0.0469(12) Uani 1 1 d . . . . .
H43 H 0.7371 0.4013 0.1309 0.070 Uiso 1 1 calc R U . . .
H44 H 0.7068 0.4045 0.0444 0.070 Uiso 1 1 calc R U . . .
H45 H 0.7786 0.3648 0.0804 0.070 Uiso 1 1 calc R U . . .
C68 C 0.9143(4) 0.4211(2) 0.1447(3) 0.0494(13) Uani 1 1 d . . . . .
H46 H 0.8952 0.4253 0.1912 0.074 Uiso 1 1 calc R U . . .
H47 H 0.9333 0.3878 0.1402 0.074 Uiso 1 1 calc R U . . .
H48 H 0.9652 0.4426 0.1425 0.074 Uiso 1 1 calc R U . . .
C69 C 0.8646(4) 0.4263(2) 0.0098(3) 0.0526(14) Uani 1 1 d . . . . .
H49 H 0.9142 0.4486 0.0070 0.079 Uiso 1 1 calc R U . . .
H50 H 0.8852 0.3933 0.0059 0.079 Uiso 1 1 calc R U . . .
H51 H 0.8134 0.4330 -0.0300 0.079 Uiso 1 1 calc R U . . .
C70 C 0.7739(5) 0.6041(2) -0.0110(3) 0.0605(17) Uani 1 1 d . . . . .
C71 C 0.7470(12) 0.6535(3) 0.0113(6) 0.167(7) Uani 1 1 d . . . . .
H52 H 0.6876 0.6516 0.0251 0.250 Uiso 1 1 calc R U . . .
H53 H 0.7921 0.6649 0.0527 0.250 Uiso 1 1 calc R U . . .
H54 H 0.7438 0.6757 -0.0296 0.250 Uiso 1 1 calc R U . . .
C72 C 0.7027(5) 0.5886(3) -0.0804(4) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.7184 0.5567 -0.0961 0.115 Uiso 1 1 calc R U . . .
H56 H 0.6421 0.5877 -0.0687 0.115 Uiso 1 1 calc R U . . .
H57 H 0.7034 0.6118 -0.1196 0.115 Uiso 1 1 calc R U . . .
C73 C 0.8656(5) 0.6051(2) -0.0330(4) 0.0699(19) Uani 1 1 d . . . . .
H58 H 0.8810 0.5727 -0.0470 0.105 Uiso 1 1 calc R U . . .
H59 H 0.8634 0.6270 -0.0742 0.105 Uiso 1 1 calc R U . . .
H60 H 0.9117 0.6162 0.0081 0.105 Uiso 1 1 calc R U . . .
C74 C 0.3573(3) 0.48201(14) 0.3090(2) 0.0243(8) Uani 1 1 d . . . . .
C75 C 0.3591(3) 0.44115(14) 0.3518(2) 0.0260(8) Uani 1 1 d . . . . .
C76 C 0.2884(3) 0.40773(14) 0.3354(2) 0.0262(8) Uani 1 1 d . . . . .
H61 H 0.2888 0.3803 0.3656 0.031 Uiso 1 1 calc R U . . .
C77 C 0.2181(3) 0.41359(15) 0.2765(2) 0.0270(8) Uani 1 1 d . . . . .
C78 C 0.2166(3) 0.45509(16) 0.2346(2) 0.0306(9) Uani 1 1 d . . . . .
H62 H 0.1676 0.4601 0.1949 0.037 Uiso 1 1 calc R U . . .
C79 C 0.2852(3) 0.48939(15) 0.2496(2) 0.0284(9) Uani 1 1 d . . . . .
C80 C 0.4341(3) 0.43246(17) 0.4165(3) 0.0360(10) Uani 1 1 d . . . . .
H63 H 0.4235 0.4020 0.4395 0.054 Uiso 1 1 calc R U . . .
H64 H 0.4923 0.4311 0.4006 0.054 Uiso 1 1 calc R U . . .
H65 H 0.4354 0.4586 0.4516 0.054 Uiso 1 1 calc R U . . .
C81 C 0.1440(3) 0.37661(16) 0.2572(3) 0.0344(10) Uani 1 1 d . . . . .
H66 H 0.1007 0.3872 0.2141 0.052 Uiso 1 1 calc R U . . .
H67 H 0.1705 0.3458 0.2472 0.052 Uiso 1 1 calc R U . . .
H68 H 0.1127 0.3728 0.2980 0.052 Uiso 1 1 calc R U . . .
C82 C 0.2817(3) 0.53300(17) 0.2017(3) 0.0412(11) Uani 1 1 d . . . . .
H69 H 0.3344 0.5534 0.2195 0.062 Uiso 1 1 calc R U . . .
H70 H 0.2821 0.5229 0.1518 0.062 Uiso 1 1 calc R U . . .
H71 H 0.2261 0.5511 0.2027 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4749(7) 0.5498(4) 0.9947(6) 0.143(5) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.5040(5) 0.4479(2) 0.9987(4) 0.0644(14) Uani 0.5 1 d D U P A -1
C83 C 0.4439(9) 0.4967(4) 1.0113(7) 0.069(4) Uani 0.5 1 d D U P A -1
H72 H 0.3824 0.4921 0.9818 0.082 Uiso 0.5 1 calc R U P A -1
H73 H 0.4377 0.4964 1.0628 0.082 Uiso 0.5 1 calc R U P A -1
O9 O 0.2959(7) 0.6680(2) 0.2690(3) 0.142(3) Uani 1 1 d D U . . .
C84 C 0.2515(6) 0.6960(3) 0.3054(4) 0.076(2) Uani 1 1 d D U . . .
C86 C 0.1249(6) 0.6654(5) 0.4114(6) 0.060(3) Uani 0.591(7) 1 d . U P B 1
H81 H 0.1598 0.6545 0.4583 0.090 Uiso 0.591(7) 1 calc R U P B 1
H82 H 0.0604 0.6665 0.4135 0.090 Uiso 0.591(7) 1 calc R U P B 1
H83 H 0.1454 0.6975 0.4007 0.090 Uiso 0.591(7) 1 calc R U P B 1
O10 O 0.1383(6) 0.6329(4) 0.3557(6) 0.089(3) Uani 0.591(7) 1 d . U P B 1
Cl4 Cl 0.1202(5) 0.6334(3) 0.1568(4) 0.093(3) Uani 0.296(4) 1 d D . P B 1
Cl5 Cl 0.1077(8) 0.5865(4) 0.2814(6) 0.155(4) Uani 0.409(7) 1 d D . P B 2
Cl6 Cl 0.0012(6) 0.6582(4) 0.1672(6) 0.111(3) Uani 0.296(4) 1 d D . P B 3
Cl3 Cl 0.0094(2) 0.55343(18) 0.1512(2) 0.1625(15) Uani 1 1 d D . . . .
C85 C 0.0545(10) 0.6022(4) 0.1981(7) 0.228(10) Uani 1 1 d D . . . .
O11 O 0.0095(7) 0.7767(4) 0.2425(6) 0.034(2) Uiso 0.317(5) 1 d . . P C 1
O13 O 0.0382(7) 0.7876(3) 0.2834(6) 0.033(2) Uiso 0.317(5) 1 d D . P C 3
C91 C -0.0101(9) 0.7517(6) 0.2304(7) 0.029(3) Uiso 0.317(5) 1 d D . P C 3
O12 O -0.0538(8) 0.7103(4) 0.2115(6) 0.060(4) Uiso 0.366(10) 1 d D U P C 2
C90 C -0.0675(13) 0.7031(7) 0.1445(11) 0.067(5) Uiso 0.366(10) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.932(3) . ?
Ni1 N3 1.939(3) . ?
Ni1 N4 1.941(3) . ?
Ni1 N1 1.944(3) . ?
N1 C1 1.369(5) . ?
N1 C4 1.392(5) . ?
N2 C9 1.384(5) . ?
N2 C6 1.384(5) . ?
N3 C11 1.384(5) . ?
N3 C14 1.385(5) . ?
N4 C19 1.354(5) . ?
N4 C16 1.383(5) . ?
N5 C21 1.429(5) . ?
N5 C24 1.439(5) . ?
N5 S1 1.703(3) . ?
N6 C29 1.416(5) . ?
N6 C32 1.422(6) . ?
N6 S2 1.693(4) . ?
O1 S1 1.426(3) . ?
O2 S1 1.427(3) . ?
O3 S2 1.420(3) . ?
O4 S2 1.420(3) . ?
O8 P1 1.495(3) . ?
P1 C22 1.773(4) . ?
P1 C30 1.788(4) . ?
P1 C20 1.789(4) . ?
S1 C37 1.761(4) . ?
S2 C44 1.759(4) . ?
C1 C20 1.374(5) . ?
C1 C2 1.456(5) . ?
C2 C3 1.369(6) . ?
C2 C21 1.451(6) . ?
C3 C4 1.433(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.390(6) . ?
C5 C51 1.506(5) . ?
C6 C7 1.441(6) . ?
C7 C8 1.352(6) . ?
C7 H2 0.9500 . ?
C8 C9 1.432(6) . ?
C8 H3 0.9500 . ?
C9 C10 1.398(6) . ?
C10 C11 1.391(6) . ?
C10 C60 1.491(6) . ?
C11 C12 1.433(5) . ?
C12 C13 1.355(6) . ?
C12 H4 0.9500 . ?
C13 C14 1.431(6) . ?
C13 H5 0.9500 . ?
C14 C15 1.395(6) . ?
C15 C16 1.379(6) . ?
C15 C74 1.509(5) . ?
C16 C17 1.441(6) . ?
C17 C88 1.351(6) . ?
C17 H6 0.9500 . ?
C88 C19 1.452(5) . ?
C88 C29 1.465(6) . ?
C19 C20 1.395(5) . ?
C21 C22 1.363(6) . ?
C22 C23 1.453(6) . ?
C23 C24 1.398(6) . ?
C23 C28 1.399(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.385(6) . ?
C25 H7 0.9500 . ?
C26 C27 1.392(6) . ?
C26 H8 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H9 0.9500 . ?
C28 H10 0.9500 . ?
C29 C30 1.376(6) . ?
C30 C31 1.438(6) . ?
C31 C36 1.397(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.395(7) . ?
C33 C34 1.370(7) . ?
C33 H11 0.9500 . ?
C34 C35 1.399(7) . ?
C34 H12 0.9500 . ?
C35 C36 1.385(7) . ?
C35 H13 0.9500 . ?
C36 H14 0.9500 . ?
C37 C42 1.388(6) . ?
C37 C38 1.387(6) . ?
C38 C39 1.381(7) . ?
C38 H15 0.9500 . ?
C39 C40 1.389(7) . ?
C39 H16 0.9500 . ?
C40 C41 1.379(7) . ?
C40 C43 1.523(7) . ?
C41 C42 1.376(7) . ?
C41 H17 0.9500 . ?
C42 H18 0.9500 . ?
C43 H19 0.9800 . ?
C43 H20 0.9800 . ?
C43 H21 0.9800 . ?
C44 C49 1.385(6) . ?
C44 C45 1.390(6) . ?
C45 C46 1.385(7) . ?
C45 H22 0.9500 . ?
C46 C47 1.386(7) . ?
C46 H23 0.9500 . ?
C47 C48 1.374(7) . ?
C47 C50 1.512(6) . ?
C48 C49 1.392(7) . ?
C48 H24 0.9500 . ?
C49 H25 0.9500 . ?
C50 H26 0.9800 . ?
C50 H27 0.9800 . ?
C50 H28 0.9800 . ?
C51 C52 1.396(6) . ?
C51 C56 1.396(6) . ?
C52 C53 1.401(6) . ?
C52 C57 1.493(6) . ?
C53 C54 1.381(8) . ?
C53 H29 0.9500 . ?
C54 C55 1.392(7) . ?
C54 C58 1.525(7) . ?
C55 C56 1.385(6) . ?
C55 H30 0.9500 . ?
C56 C59 1.505(6) . ?
C57 H31 0.9800 . ?
C57 H32 0.9800 . ?
C57 H33 0.9800 . ?
C58 H34 0.9800 . ?
C58 H35 0.9800 . ?
C58 H36 0.9800 . ?
C59 H37 0.9800 . ?
C59 H38 0.9800 . ?
C59 H39 0.9800 . ?
C60 C65 1.388(6) . ?
C60 C61 1.403(6) . ?
C61 C62 1.389(6) . ?
C61 H40 0.9500 . ?
C62 C63 1.388(6) . ?
C62 C66 1.547(6) . ?
C63 C64 1.397(7) . ?
C63 H41 0.9500 . ?
C64 C65 1.394(6) . ?
C64 C70 1.536(7) . ?
C65 H42 0.9500 . ?
C66 C69 1.521(7) . ?
C66 C67 1.534(7) . ?
C66 C68 1.538(7) . ?
C67 H43 0.9800 . ?
C67 H44 0.9800 . ?
C67 H45 0.9800 . ?
C68 H46 0.9800 . ?
C68 H47 0.9800 . ?
C68 H48 0.9800 . ?
C69 H49 0.9800 . ?
C69 H50 0.9800 . ?
C69 H51 0.9800 . ?
C70 C71 1.515(9) . ?
C70 C73 1.518(9) . ?
C70 C72 1.575(11) . ?
C71 H52 0.9800 . ?
C71 H53 0.9800 . ?
C71 H54 0.9800 . ?
C72 H55 0.9800 . ?
C72 H56 0.9800 . ?
C72 H57 0.9800 . ?
C73 H58 0.9800 . ?
C73 H59 0.9800 . ?
C73 H60 0.9800 . ?
C74 C75 1.391(6) . ?
C74 C79 1.410(6) . ?
C75 C76 1.403(6) . ?
C75 C80 1.506(6) . ?
C76 C77 1.381(6) . ?
C76 H61 0.9500 . ?
C77 C78 1.396(6) . ?
C77 C81 1.510(6) . ?
C78 C79 1.395(6) . ?
C78 H62 0.9500 . ?
C79 C82 1.507(6) . ?
C80 H63 0.9800 . ?
C80 H64 0.9800 . ?
C80 H65 0.9800 . ?
C81 H66 0.9800 . ?
C81 H67 0.9800 . ?
C81 H68 0.9800 . ?
C82 H69 0.9800 . ?
C82 H70 0.9800 . ?
C82 H71 0.9800 . ?
Cl1 C83 1.600(13) . ?
Cl2 C83 1.676(12) . ?
C83 H72 0.9900 . ?
C83 H73 0.9900 . ?
O9 C84 1.306(10) . ?
C86 O10 1.427(15) . ?
C86 H81 0.9800 . ?
C86 H82 0.9800 . ?
C86 H83 0.9800 . ?
Cl4 C85 1.625(13) . ?
Cl5 C85 1.670(11) . ?
Cl6 C85 1.796(12) . ?
Cl3 C85 1.687(11) . ?
O13 C91 1.495(17) . ?
O12 C90 1.25(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N3 91.12(14) . . ?
N2 Ni1 N4 178.67(14) . . ?
N3 Ni1 N4 89.41(14) . . ?
N2 Ni1 N1 89.12(13) . . ?
N3 Ni1 N1 179.51(14) . . ?
N4 Ni1 N1 90.36(13) . . ?
C1 N1 C4 104.5(3) . . ?
C1 N1 Ni1 126.6(3) . . ?
C4 N1 Ni1 128.9(3) . . ?
C9 N2 C6 104.7(3) . . ?
C9 N2 Ni1 126.8(3) . . ?
C6 N2 Ni1 128.5(3) . . ?
C11 N3 C14 104.8(3) . . ?
C11 N3 Ni1 127.1(3) . . ?
C14 N3 Ni1 128.1(3) . . ?
C19 N4 C16 104.7(3) . . ?
C19 N4 Ni1 126.9(3) . . ?
C16 N4 Ni1 128.2(3) . . ?
C21 N5 C24 106.0(3) . . ?
C21 N5 S1 117.5(3) . . ?
C24 N5 S1 114.5(3) . . ?
C29 N6 C32 107.9(3) . . ?
C29 N6 S2 126.9(3) . . ?
C32 N6 S2 124.0(3) . . ?
O8 P1 C22 111.15(18) . . ?
O8 P1 C30 113.44(18) . . ?
C22 P1 C30 113.23(19) . . ?
O8 P1 C20 115.88(18) . . ?
C22 P1 C20 102.29(18) . . ?
C30 P1 C20 99.97(19) . . ?
O1 S1 O2 120.46(18) . . ?
O1 S1 N5 105.22(18) . . ?
O2 S1 N5 107.00(17) . . ?
O1 S1 C37 110.1(2) . . ?
O2 S1 C37 109.3(2) . . ?
N5 S1 C37 103.23(18) . . ?
O4 S2 O3 119.83(19) . . ?
O4 S2 N6 105.39(19) . . ?
O3 S2 N6 108.04(18) . . ?
O4 S2 C44 110.04(19) . . ?
O3 S2 C44 109.4(2) . . ?
N6 S2 C44 102.69(19) . . ?
N1 C1 C20 125.6(4) . . ?
N1 C1 C2 111.5(3) . . ?
C20 C1 C2 122.5(4) . . ?
C3 C2 C21 133.4(4) . . ?
C3 C2 C1 105.7(3) . . ?
C21 C2 C1 120.8(3) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H1 126.5 . . ?
C4 C3 H1 126.5 . . ?
C5 C4 N1 124.9(4) . . ?
C5 C4 C3 123.8(4) . . ?
N1 C4 C3 111.1(3) . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 C51 119.5(4) . . ?
C6 C5 C51 119.0(3) . . ?
N2 C6 C5 126.2(4) . . ?
N2 C6 C7 110.5(3) . . ?
C5 C6 C7 123.1(4) . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 H2 126.6 . . ?
C6 C7 H2 126.6 . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 125.9(4) . . ?
N2 C9 C8 110.9(3) . . ?
C10 C9 C8 123.1(4) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 C60 119.7(3) . . ?
C9 C10 C60 118.4(4) . . ?
N3 C11 C10 125.4(3) . . ?
N3 C11 C12 110.5(3) . . ?
C10 C11 C12 124.0(4) . . ?
C13 C12 C11 107.1(4) . . ?
C13 C12 H4 126.5 . . ?
C11 C12 H4 126.5 . . ?
C12 C13 C14 107.0(4) . . ?
C12 C13 H5 126.5 . . ?
C14 C13 H5 126.5 . . ?
N3 C14 C15 125.8(4) . . ?
N3 C14 C13 110.7(3) . . ?
C15 C14 C13 123.5(4) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 C74 118.9(4) . . ?
C14 C15 C74 119.4(4) . . ?
C15 C16 N4 125.3(4) . . ?
C15 C16 C17 124.4(4) . . ?
N4 C16 C17 110.1(3) . . ?
C88 C17 C16 107.7(3) . . ?
C88 C17 H6 126.1 . . ?
C16 C17 H6 126.1 . . ?
C17 C88 C19 105.0(4) . . ?
C17 C88 C29 135.0(4) . . ?
C19 C88 C29 119.4(3) . . ?
N4 C19 C20 125.4(4) . . ?
N4 C19 C88 112.1(3) . . ?
C20 C19 C88 122.5(4) . . ?
C1 C20 C19 120.9(4) . . ?
C1 C20 P1 122.7(3) . . ?
C19 C20 P1 116.4(3) . . ?
C22 C21 N5 109.6(3) . . ?
C22 C21 C2 125.2(4) . . ?
N5 C21 C2 124.0(3) . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 P1 122.3(3) . . ?
C23 C22 P1 129.1(3) . . ?
C24 C23 C28 120.1(4) . . ?
C24 C23 C22 106.9(3) . . ?
C28 C23 C22 132.9(4) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 N5 129.3(4) . . ?
C23 C24 N5 108.7(3) . . ?
C24 C25 C26 117.3(4) . . ?
C24 C25 H7 121.3 . . ?
C26 C25 H7 121.3 . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H8 119.3 . . ?
C27 C26 H8 119.3 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H9 119.4 . . ?
C26 C27 H9 119.4 . . ?
C27 C28 C23 117.8(4) . . ?
C27 C28 H10 121.1 . . ?
C23 C28 H10 121.1 . . ?
C30 C29 N6 108.2(4) . . ?
C30 C29 C88 124.7(4) . . ?
N6 C29 C88 127.1(4) . . ?
C29 C30 C31 108.7(4) . . ?
C29 C30 P1 117.5(3) . . ?
C31 C30 P1 133.6(3) . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 C30 132.9(4) . . ?
C32 C31 C30 107.3(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 N6 130.8(4) . . ?
C31 C32 N6 107.9(4) . . ?
C34 C33 C32 117.9(5) . . ?
C34 C33 H11 121.0 . . ?
C32 C33 H11 121.0 . . ?
C33 C34 C35 121.7(5) . . ?
C33 C34 H12 119.2 . . ?
C35 C34 H12 119.2 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H13 119.8 . . ?
C34 C35 H13 119.8 . . ?
C35 C36 C31 118.8(4) . . ?
C35 C36 H14 120.6 . . ?
C31 C36 H14 120.6 . . ?
C42 C37 C38 120.8(4) . . ?
C42 C37 S1 118.9(3) . . ?
C38 C37 S1 120.3(3) . . ?
C39 C38 C37 118.5(4) . . ?
C39 C38 H15 120.7 . . ?
C37 C38 H15 120.7 . . ?
C38 C39 C40 121.7(4) . . ?
C38 C39 H16 119.1 . . ?
C40 C39 H16 119.1 . . ?
C41 C40 C39 118.2(5) . . ?
C41 C40 C43 121.5(5) . . ?
C39 C40 C43 120.2(5) . . ?
C42 C41 C40 121.6(5) . . ?
C42 C41 H17 119.2 . . ?
C40 C41 H17 119.2 . . ?
C41 C42 C37 119.2(4) . . ?
C41 C42 H18 120.4 . . ?
C37 C42 H18 120.4 . . ?
C40 C43 H19 109.5 . . ?
C40 C43 H20 109.5 . . ?
H19 C43 H20 109.5 . . ?
C40 C43 H21 109.5 . . ?
H19 C43 H21 109.5 . . ?
H20 C43 H21 109.5 . . ?
C49 C44 C45 121.2(4) . . ?
C49 C44 S2 118.5(3) . . ?
C45 C44 S2 120.3(3) . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H22 120.6 . . ?
C44 C45 H22 120.6 . . ?
C45 C46 C47 120.9(4) . . ?
C45 C46 H23 119.6 . . ?
C47 C46 H23 119.6 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 C50 119.2(4) . . ?
C46 C47 C50 121.7(4) . . ?
C47 C48 C49 121.6(4) . . ?
C47 C48 H24 119.2 . . ?
C49 C48 H24 119.2 . . ?
C44 C49 C48 118.2(4) . . ?
C44 C49 H25 120.9 . . ?
C48 C49 H25 120.9 . . ?
C47 C50 H26 109.5 . . ?
C47 C50 H27 109.5 . . ?
H26 C50 H27 109.5 . . ?
C47 C50 H28 109.5 . . ?
H26 C50 H28 109.5 . . ?
H27 C50 H28 109.5 . . ?
C52 C51 C56 120.4(4) . . ?
C52 C51 C5 120.1(4) . . ?
C56 C51 C5 119.5(4) . . ?
C51 C52 C53 118.9(4) . . ?
C51 C52 C57 121.3(4) . . ?
C53 C52 C57 119.9(4) . . ?
C54 C53 C52 121.4(5) . . ?
C54 C53 H29 119.3 . . ?
C52 C53 H29 119.3 . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 C58 120.9(5) . . ?
C55 C54 C58 120.5(5) . . ?
C56 C55 C54 121.7(5) . . ?
C56 C55 H30 119.2 . . ?
C54 C55 H30 119.2 . . ?
C55 C56 C51 119.1(4) . . ?
C55 C56 C59 119.7(4) . . ?
C51 C56 C59 121.3(4) . . ?
C52 C57 H31 109.5 . . ?
C52 C57 H32 109.5 . . ?
H31 C57 H32 109.5 . . ?
C52 C57 H33 109.5 . . ?
H31 C57 H33 109.5 . . ?
H32 C57 H33 109.5 . . ?
C54 C58 H34 109.5 . . ?
C54 C58 H35 109.5 . . ?
H34 C58 H35 109.5 . . ?
C54 C58 H36 109.5 . . ?
H34 C58 H36 109.5 . . ?
H35 C58 H36 109.5 . . ?
C56 C59 H37 109.5 . . ?
C56 C59 H38 109.5 . . ?
H37 C59 H38 109.5 . . ?
C56 C59 H39 109.5 . . ?
H37 C59 H39 109.5 . . ?
H38 C59 H39 109.5 . . ?
C65 C60 C61 119.2(4) . . ?
C65 C60 C10 119.1(4) . . ?
C61 C60 C10 121.7(4) . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H40 119.6 . . ?
C60 C61 H40 119.6 . . ?
C63 C62 C61 118.5(4) . . ?
C63 C62 C66 121.9(4) . . ?
C61 C62 C66 119.5(4) . . ?
C62 C63 C64 122.0(4) . . ?
C62 C63 H41 119.0 . . ?
C64 C63 H41 119.0 . . ?
C65 C64 C63 118.2(4) . . ?
C65 C64 C70 121.9(4) . . ?
C63 C64 C70 119.9(4) . . ?
C60 C65 C64 121.1(4) . . ?
C60 C65 H42 119.5 . . ?
C64 C65 H42 119.5 . . ?
C69 C66 C67 108.0(4) . . ?
C69 C66 C68 109.5(4) . . ?
C67 C66 C68 108.7(4) . . ?
C69 C66 C62 112.2(4) . . ?
C67 C66 C62 108.9(4) . . ?
C68 C66 C62 109.4(4) . . ?
C66 C67 H43 109.5 . . ?
C66 C67 H44 109.5 . . ?
H43 C67 H44 109.5 . . ?
C66 C67 H45 109.5 . . ?
H43 C67 H45 109.5 . . ?
H44 C67 H45 109.5 . . ?
C66 C68 H46 109.5 . . ?
C66 C68 H47 109.5 . . ?
H46 C68 H47 109.5 . . ?
C66 C68 H48 109.5 . . ?
H46 C68 H48 109.5 . . ?
H47 C68 H48 109.5 . . ?
C66 C69 H49 109.5 . . ?
C66 C69 H50 109.5 . . ?
H49 C69 H50 109.5 . . ?
C66 C69 H51 109.5 . . ?
H49 C69 H51 109.5 . . ?
H50 C69 H51 109.5 . . ?
C71 C70 C73 111.5(7) . . ?
C71 C70 C64 112.0(5) . . ?
C73 C70 C64 110.7(5) . . ?
C71 C70 C72 107.6(8) . . ?
C73 C70 C72 106.7(5) . . ?
C64 C70 C72 108.2(5) . . ?
C70 C71 H52 109.5 . . ?
C70 C71 H53 109.5 . . ?
H52 C71 H53 109.5 . . ?
C70 C71 H54 109.5 . . ?
H52 C71 H54 109.5 . . ?
H53 C71 H54 109.5 . . ?
C70 C72 H55 109.5 . . ?
C70 C72 H56 109.5 . . ?
H55 C72 H56 109.5 . . ?
C70 C72 H57 109.5 . . ?
H55 C72 H57 109.5 . . ?
H56 C72 H57 109.5 . . ?
C70 C73 H58 109.5 . . ?
C70 C73 H59 109.5 . . ?
H58 C73 H59 109.5 . . ?
C70 C73 H60 109.5 . . ?
H58 C73 H60 109.5 . . ?
H59 C73 H60 109.5 . . ?
C75 C74 C79 120.1(4) . . ?
C75 C74 C15 120.4(3) . . ?
C79 C74 C15 119.5(4) . . ?
C74 C75 C76 119.3(4) . . ?
C74 C75 C80 121.6(4) . . ?
C76 C75 C80 119.1(4) . . ?
C77 C76 C75 121.7(4) . . ?
C77 C76 H61 119.1 . . ?
C75 C76 H61 119.1 . . ?
C76 C77 C78 118.3(4) . . ?
C76 C77 C81 121.6(4) . . ?
C78 C77 C81 120.1(4) . . ?
C79 C78 C77 121.7(4) . . ?
C79 C78 H62 119.2 . . ?
C77 C78 H62 119.2 . . ?
C78 C79 C74 118.9(4) . . ?
C78 C79 C82 119.7(4) . . ?
C74 C79 C82 121.4(4) . . ?
C75 C80 H63 109.5 . . ?
C75 C80 H64 109.5 . . ?
H63 C80 H64 109.5 . . ?
C75 C80 H65 109.5 . . ?
H63 C80 H65 109.5 . . ?
H64 C80 H65 109.5 . . ?
C77 C81 H66 109.5 . . ?
C77 C81 H67 109.5 . . ?
H66 C81 H67 109.5 . . ?
C77 C81 H68 109.5 . . ?
H66 C81 H68 109.5 . . ?
H67 C81 H68 109.5 . . ?
C79 C82 H69 109.5 . . ?
C79 C82 H70 109.5 . . ?
H69 C82 H70 109.5 . . ?
C79 C82 H71 109.5 . . ?
H69 C82 H71 109.5 . . ?
H70 C82 H71 109.5 . . ?
Cl1 C83 Cl2 122.5(10) . . ?
Cl1 C83 H72 106.7 . . ?
Cl2 C83 H72 106.7 . . ?
Cl1 C83 H73 106.7 . . ?
Cl2 C83 H73 106.7 . . ?
H72 C83 H73 106.6 . . ?
O10 C86 H81 109.5 . . ?
O10 C86 H82 109.5 . . ?
H81 C86 H82 109.5 . . ?
O10 C86 H83 109.5 . . ?
H81 C86 H83 109.5 . . ?
H82 C86 H83 109.5 . . ?
Cl4 C85 Cl3 113.8(9) . . ?
Cl5 C85 Cl3 110.3(8) . . ?
Cl3 C85 Cl6 115.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N5 S1 O1 176.6(3) . . . . ?
C24 N5 S1 O1 -57.9(3) . . . . ?
C21 N5 S1 O2 47.4(3) . . . . ?
C24 N5 S1 O2 172.8(3) . . . . ?
C21 N5 S1 C37 -67.9(3) . . . . ?
C24 N5 S1 C37 57.5(3) . . . . ?
C29 N6 S2 O4 159.8(3) . . . . ?
C32 N6 S2 O4 -6.4(4) . . . . ?
C29 N6 S2 O3 30.6(4) . . . . ?
C32 N6 S2 O3 -135.7(3) . . . . ?
C29 N6 S2 C44 -85.0(4) . . . . ?
C32 N6 S2 C44 108.8(4) . . . . ?
C4 N1 C1 C20 -175.8(4) . . . . ?
Ni1 N1 C1 C20 6.2(5) . . . . ?
C4 N1 C1 C2 -2.8(4) . . . . ?
Ni1 N1 C1 C2 179.3(2) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
C20 C1 C2 C3 174.1(4) . . . . ?
N1 C1 C2 C21 178.6(3) . . . . ?
C20 C1 C2 C21 -8.0(6) . . . . ?
C21 C2 C3 C4 -175.9(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 N1 C4 C5 -171.5(4) . . . . ?
Ni1 N1 C4 C5 6.3(6) . . . . ?
C1 N1 C4 C3 3.8(4) . . . . ?
Ni1 N1 C4 C3 -178.4(3) . . . . ?
C2 C3 C4 C5 172.0(4) . . . . ?
C2 C3 C4 N1 -3.4(5) . . . . ?
N1 C4 C5 C6 3.0(6) . . . . ?
C3 C4 C5 C6 -171.7(4) . . . . ?
N1 C4 C5 C51 176.3(4) . . . . ?
C3 C4 C5 C51 1.6(6) . . . . ?
C9 N2 C6 C5 172.6(4) . . . . ?
Ni1 N2 C6 C5 -5.6(6) . . . . ?
C9 N2 C6 C7 -1.4(4) . . . . ?
Ni1 N2 C6 C7 -179.7(3) . . . . ?
C4 C5 C6 N2 -3.4(6) . . . . ?
C51 C5 C6 N2 -176.8(4) . . . . ?
C4 C5 C6 C7 170.0(4) . . . . ?
C51 C5 C6 C7 -3.4(6) . . . . ?
N2 C6 C7 C8 1.7(5) . . . . ?
C5 C6 C7 C8 -172.6(4) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C6 N2 C9 C10 176.2(4) . . . . ?
Ni1 N2 C9 C10 -5.5(6) . . . . ?
C6 N2 C9 C8 0.6(4) . . . . ?
Ni1 N2 C9 C8 178.9(3) . . . . ?
C7 C8 C9 N2 0.4(5) . . . . ?
C7 C8 C9 C10 -175.3(4) . . . . ?
N2 C9 C10 C11 -6.3(6) . . . . ?
C8 C9 C10 C11 168.8(4) . . . . ?
N2 C9 C10 C60 172.4(4) . . . . ?
C8 C9 C10 C60 -12.5(6) . . . . ?
C14 N3 C11 C10 -176.2(4) . . . . ?
Ni1 N3 C11 C10 5.1(6) . . . . ?
C14 N3 C11 C12 1.5(4) . . . . ?
Ni1 N3 C11 C12 -177.1(3) . . . . ?
C9 C10 C11 N3 6.5(6) . . . . ?
C60 C10 C11 N3 -172.3(4) . . . . ?
C9 C10 C11 C12 -171.0(4) . . . . ?
C60 C10 C11 C12 10.3(6) . . . . ?
N3 C11 C12 C13 -2.4(5) . . . . ?
C10 C11 C12 C13 175.4(4) . . . . ?
C11 C12 C13 C14 2.2(5) . . . . ?
C11 N3 C14 C15 -176.3(4) . . . . ?
Ni1 N3 C14 C15 2.3(6) . . . . ?
C11 N3 C14 C13 -0.1(4) . . . . ?
Ni1 N3 C14 C13 178.5(3) . . . . ?
C12 C13 C14 N3 -1.4(5) . . . . ?
C12 C13 C14 C15 174.9(4) . . . . ?
N3 C14 C15 C16 3.3(6) . . . . ?
C13 C14 C15 C16 -172.4(4) . . . . ?
N3 C14 C15 C74 179.4(4) . . . . ?
C13 C14 C15 C74 3.7(6) . . . . ?
C14 C15 C16 N4 2.8(6) . . . . ?
C74 C15 C16 N4 -173.3(4) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C74 C15 C16 C17 1.9(6) . . . . ?
C19 N4 C16 C15 171.3(4) . . . . ?
Ni1 N4 C16 C15 -14.4(6) . . . . ?
C19 N4 C16 C17 -4.6(4) . . . . ?
Ni1 N4 C16 C17 169.8(3) . . . . ?
C15 C16 C17 C88 -175.1(4) . . . . ?
N4 C16 C17 C88 0.8(5) . . . . ?
C16 C17 C88 C19 3.1(4) . . . . ?
C16 C17 C88 C29 -167.1(4) . . . . ?
C16 N4 C19 C20 -176.6(4) . . . . ?
Ni1 N4 C19 C20 8.9(6) . . . . ?
C16 N4 C19 C88 6.7(4) . . . . ?
Ni1 N4 C19 C88 -167.8(3) . . . . ?
C17 C88 C19 N4 -6.3(4) . . . . ?
C29 C88 C19 N4 165.7(3) . . . . ?
C17 C88 C19 C20 176.8(4) . . . . ?
C29 C88 C19 C20 -11.1(6) . . . . ?
N1 C1 C20 C19 14.7(6) . . . . ?
C2 C1 C20 C19 -157.7(4) . . . . ?
N1 C1 C20 P1 -165.0(3) . . . . ?
C2 C1 C20 P1 22.6(5) . . . . ?
N4 C19 C20 C1 -22.7(6) . . . . ?
C88 C19 C20 C1 153.7(4) . . . . ?
N4 C19 C20 P1 157.0(3) . . . . ?
C88 C19 C20 P1 -26.6(5) . . . . ?
O8 P1 C20 C1 103.5(3) . . . . ?
C22 P1 C20 C1 -17.6(4) . . . . ?
C30 P1 C20 C1 -134.2(3) . . . . ?
O8 P1 C20 C19 -76.2(3) . . . . ?
C22 P1 C20 C19 162.7(3) . . . . ?
C30 P1 C20 C19 46.1(3) . . . . ?
C24 N5 C21 C22 -5.5(4) . . . . ?
S1 N5 C21 C22 124.1(3) . . . . ?
C24 N5 C21 C2 162.8(4) . . . . ?
S1 N5 C21 C2 -67.6(5) . . . . ?
C3 C2 C21 C22 165.9(4) . . . . ?
C1 C2 C21 C22 -11.2(6) . . . . ?
C3 C2 C21 N5 -0.6(7) . . . . ?
C1 C2 C21 N5 -177.7(3) . . . . ?
N5 C21 C22 C23 6.9(5) . . . . ?
C2 C21 C22 C23 -161.2(4) . . . . ?
N5 C21 C22 P1 -178.6(3) . . . . ?
C2 C21 C22 P1 13.3(6) . . . . ?
O8 P1 C22 C21 -124.1(3) . . . . ?
C30 P1 C22 C21 106.9(4) . . . . ?
C20 P1 C22 C21 0.2(4) . . . . ?
O8 P1 C22 C23 49.2(4) . . . . ?
C30 P1 C22 C23 -79.8(4) . . . . ?
C20 P1 C22 C23 173.5(4) . . . . ?
C21 C22 C23 C24 -5.6(5) . . . . ?
P1 C22 C23 C24 -179.7(3) . . . . ?
C21 C22 C23 C28 169.3(4) . . . . ?
P1 C22 C23 C28 -4.7(7) . . . . ?
C28 C23 C24 C25 4.4(6) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C28 C23 C24 N5 -173.6(4) . . . . ?
C22 C23 C24 N5 2.2(4) . . . . ?
C21 N5 C24 C25 -175.9(4) . . . . ?
S1 N5 C24 C25 52.8(5) . . . . ?
C21 N5 C24 C23 1.9(4) . . . . ?
S1 N5 C24 C23 -129.4(3) . . . . ?
C23 C24 C25 C26 -2.0(7) . . . . ?
N5 C24 C25 C26 175.5(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C25 C26 C27 C28 2.2(7) . . . . ?
C26 C27 C28 C23 0.2(7) . . . . ?
C24 C23 C28 C27 -3.4(6) . . . . ?
C22 C23 C28 C27 -177.8(4) . . . . ?
C32 N6 C29 C30 2.4(4) . . . . ?
S2 N6 C29 C30 -165.7(3) . . . . ?
C32 N6 C29 C88 178.6(4) . . . . ?
S2 N6 C29 C88 10.6(6) . . . . ?
C17 C88 C29 C30 -168.3(4) . . . . ?
C19 C88 C29 C30 22.5(6) . . . . ?
C17 C88 C29 N6 16.0(7) . . . . ?
C19 C88 C29 N6 -153.1(4) . . . . ?
N6 C29 C30 C31 -1.1(4) . . . . ?
C88 C29 C30 C31 -177.5(4) . . . . ?
N6 C29 C30 P1 -177.0(3) . . . . ?
C88 C29 C30 P1 6.7(5) . . . . ?
O8 P1 C30 C29 87.7(3) . . . . ?
C22 P1 C30 C29 -144.4(3) . . . . ?
C20 P1 C30 C29 -36.3(3) . . . . ?
O8 P1 C30 C31 -86.8(4) . . . . ?
C22 P1 C30 C31 41.1(5) . . . . ?
C20 P1 C30 C31 149.2(4) . . . . ?
C29 C30 C31 C36 179.3(4) . . . . ?
P1 C30 C31 C36 -5.8(7) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
P1 C30 C31 C32 174.3(3) . . . . ?
C36 C31 C32 C33 2.6(7) . . . . ?
C30 C31 C32 C33 -177.5(4) . . . . ?
C36 C31 C32 N6 -177.9(4) . . . . ?
C30 C31 C32 N6 2.0(5) . . . . ?
C29 N6 C32 C33 176.8(5) . . . . ?
S2 N6 C32 C33 -14.8(7) . . . . ?
C29 N6 C32 C31 -2.7(5) . . . . ?
S2 N6 C32 C31 165.8(3) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
N6 C32 C33 C34 179.7(5) . . . . ?
C32 C33 C34 C35 -0.9(8) . . . . ?
C33 C34 C35 C36 1.1(9) . . . . ?
C34 C35 C36 C31 0.5(7) . . . . ?
C32 C31 C36 C35 -2.3(7) . . . . ?
C30 C31 C36 C35 177.8(5) . . . . ?
O1 S1 C37 C42 -166.2(3) . . . . ?
O2 S1 C37 C42 -31.7(4) . . . . ?
N5 S1 C37 C42 81.9(4) . . . . ?
O1 S1 C37 C38 15.0(4) . . . . ?
O2 S1 C37 C38 149.5(4) . . . . ?
N5 S1 C37 C38 -96.9(4) . . . . ?
C42 C37 C38 C39 0.2(7) . . . . ?
S1 C37 C38 C39 179.0(4) . . . . ?
C37 C38 C39 C40 1.0(8) . . . . ?
C38 C39 C40 C41 -2.3(8) . . . . ?
C38 C39 C40 C43 178.4(5) . . . . ?
C39 C40 C41 C42 2.4(8) . . . . ?
C43 C40 C41 C42 -178.3(5) . . . . ?
C40 C41 C42 C37 -1.3(8) . . . . ?
C38 C37 C42 C41 -0.1(7) . . . . ?
S1 C37 C42 C41 -178.9(4) . . . . ?
O4 S2 C44 C49 -114.2(4) . . . . ?
O3 S2 C44 C49 19.4(4) . . . . ?
N6 S2 C44 C49 134.0(4) . . . . ?
O4 S2 C44 C45 64.8(4) . . . . ?
O3 S2 C44 C45 -161.6(4) . . . . ?
N6 S2 C44 C45 -47.0(4) . . . . ?
C49 C44 C45 C46 -0.7(7) . . . . ?
S2 C44 C45 C46 -179.7(4) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C45 C46 C47 C48 0.6(8) . . . . ?
C45 C46 C47 C50 -178.7(5) . . . . ?
C46 C47 C48 C49 0.8(7) . . . . ?
C50 C47 C48 C49 -179.9(4) . . . . ?
C45 C44 C49 C48 2.0(7) . . . . ?
S2 C44 C49 C48 -178.9(3) . . . . ?
C47 C48 C49 C44 -2.1(7) . . . . ?
C4 C5 C51 C52 91.0(5) . . . . ?
C6 C5 C51 C52 -95.6(5) . . . . ?
C4 C5 C51 C56 -89.5(5) . . . . ?
C6 C5 C51 C56 84.0(5) . . . . ?
C56 C51 C52 C53 -1.6(7) . . . . ?
C5 C51 C52 C53 177.9(5) . . . . ?
C56 C51 C52 C57 178.0(4) . . . . ?
C5 C51 C52 C57 -2.5(6) . . . . ?
C51 C52 C53 C54 -0.1(9) . . . . ?
C57 C52 C53 C54 -179.8(6) . . . . ?
C52 C53 C54 C55 1.3(10) . . . . ?
C52 C53 C54 C58 -176.4(7) . . . . ?
C53 C54 C55 C56 -0.8(10) . . . . ?
C58 C54 C55 C56 176.9(7) . . . . ?
C54 C55 C56 C51 -0.9(8) . . . . ?
C54 C55 C56 C59 179.8(5) . . . . ?
C52 C51 C56 C55 2.1(7) . . . . ?
C5 C51 C56 C55 -177.4(4) . . . . ?
C52 C51 C56 C59 -178.6(4) . . . . ?
C5 C51 C56 C59 1.9(6) . . . . ?
C11 C10 C60 C65 112.0(4) . . . . ?
C9 C10 C60 C65 -66.8(5) . . . . ?
C11 C10 C60 C61 -67.6(5) . . . . ?
C9 C10 C60 C61 113.6(4) . . . . ?
C65 C60 C61 C62 -2.0(6) . . . . ?
C10 C60 C61 C62 177.6(4) . . . . ?
C60 C61 C62 C63 0.1(6) . . . . ?
C60 C61 C62 C66 -179.5(4) . . . . ?
C61 C62 C63 C64 1.8(6) . . . . ?
C66 C62 C63 C64 -178.5(4) . . . . ?
C62 C63 C64 C65 -1.8(7) . . . . ?
C62 C63 C64 C70 179.5(5) . . . . ?
C61 C60 C65 C64 2.0(6) . . . . ?
C10 C60 C65 C64 -177.6(4) . . . . ?
C63 C64 C65 C60 -0.2(7) . . . . ?
C70 C64 C65 C60 178.5(5) . . . . ?
C63 C62 C66 C69 -0.6(6) . . . . ?
C61 C62 C66 C69 179.0(4) . . . . ?
C63 C62 C66 C67 -120.2(5) . . . . ?
C61 C62 C66 C67 59.5(5) . . . . ?
C63 C62 C66 C68 121.1(5) . . . . ?
C61 C62 C66 C68 -59.2(5) . . . . ?
C65 C64 C70 C71 5.3(11) . . . . ?
C63 C64 C70 C71 -176.1(8) . . . . ?
C65 C64 C70 C73 130.3(5) . . . . ?
C63 C64 C70 C73 -51.1(7) . . . . ?
C65 C64 C70 C72 -113.1(6) . . . . ?
C63 C64 C70 C72 65.5(7) . . . . ?
C16 C15 C74 C75 -85.2(5) . . . . ?
C14 C15 C74 C75 98.6(5) . . . . ?
C16 C15 C74 C79 95.5(5) . . . . ?
C14 C15 C74 C79 -80.8(5) . . . . ?
C79 C74 C75 C76 -0.4(6) . . . . ?
C15 C74 C75 C76 -179.7(4) . . . . ?
C79 C74 C75 C80 -178.9(4) . . . . ?
C15 C74 C75 C80 1.7(6) . . . . ?
C74 C75 C76 C77 1.9(6) . . . . ?
C80 C75 C76 C77 -179.5(4) . . . . ?
C75 C76 C77 C78 -2.7(6) . . . . ?
C75 C76 C77 C81 177.6(4) . . . . ?
C76 C77 C78 C79 2.1(6) . . . . ?
C81 C77 C78 C79 -178.2(4) . . . . ?
C77 C78 C79 C74 -0.6(6) . . . . ?
C77 C78 C79 C82 178.5(4) . . . . ?
C75 C74 C79 C78 -0.2(6) . . . . ?
C15 C74 C79 C78 179.1(4) . . . . ?
C75 C74 C79 C82 -179.4(4) . . . . ?
C15 C74 C79 C82 0.0(6) . . . . ?

_refine_diff_density_max         1.673
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_1012kf
_database_code_depnum_ccdc_archive 'CCDC 1572122'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H57 N4 Ni O3 P, 0.056(C2 Cl6), 1.886(C H Cl3)'
_chemical_formula_sum            'C70 H58.89 Cl6 N4 Ni O3 P'
_chemical_formula_weight         1306.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.250(2)
_cell_length_b                   23.282(3)
_cell_length_c                   18.497(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.562(4)
_cell_angle_gamma                90
_cell_volume                     6356.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5449
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.399
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            42298
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         6.627
_diffrn_reflns_theta_max         68.354
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11540
_reflns_number_gt                8866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1324P)²+3.0759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11540
_refine_ls_number_parameters     876
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37514(3) 0.74499(2) 0.69942(3) 0.02726(17) Uani 1 1 d . . . . .
N1 N 0.43159(17) 0.77072(11) 0.79813(14) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.42833(17) 0.80787(11) 0.65926(14) 0.0303(6) Uani 1 1 d . . . . .
N3 N 0.32352(17) 0.71714(11) 0.60150(14) 0.0300(6) Uani 1 1 d . . . . .
N4 N 0.32255(17) 0.68151(11) 0.73964(14) 0.0296(6) Uani 1 1 d . . . . .
P1 P 0.31924(6) 0.70587(4) 0.95833(5) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.55930(16) 0.76765(10) 1.05576(12) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.22771(17) 0.55071(10) 0.89750(13) 0.0384(5) Uani 1 1 d . . . . .
O3 O 0.25041(19) 0.74754(11) 0.96860(17) 0.0507(7) Uani 1 1 d . . . . .
C1 C 0.4130(2) 0.75304(13) 0.86288(18) 0.0316(7) Uani 1 1 d . . . . .
C2 C 0.4813(2) 0.77348(13) 0.92626(18) 0.0325(7) Uani 1 1 d . . . . .
C3 C 0.5410(2) 0.80468(14) 0.89915(18) 0.0318(7) Uani 1 1 d . . . . .
H1 H 0.5941 0.8232 0.9276 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5090(2) 0.80434(13) 0.81989(17) 0.0303(7) Uani 1 1 d . . . . .
C5 C 0.5429(2) 0.83811(14) 0.77174(17) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.4975(2) 0.84267(14) 0.69662(18) 0.0318(7) Uani 1 1 d . . . . .
C7 C 0.5152(2) 0.88665(15) 0.64817(19) 0.0383(8) Uani 1 1 d . . . . .
H2 H 0.5605 0.9156 0.6607 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4557(2) 0.87943(15) 0.58140(19) 0.0363(7) Uani 1 1 d . . . . .
H3 H 0.4496 0.9031 0.5386 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4035(2) 0.82933(14) 0.58722(17) 0.0320(7) Uani 1 1 d . . . . .
C10 C 0.3446(2) 0.80184(14) 0.52797(17) 0.0314(7) Uani 1 1 d . . . . .
C11 C 0.3138(2) 0.74628(14) 0.53516(18) 0.0318(7) Uani 1 1 d . . . . .
C12 C 0.2775(2) 0.70891(15) 0.47299(18) 0.0358(7) Uani 1 1 d . . . . .
H4 H 0.2633 0.7191 0.4216 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2675(2) 0.65707(15) 0.50097(18) 0.0350(7) Uani 1 1 d . . . . .
H5 H 0.2471 0.6232 0.4731 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2933(2) 0.66200(14) 0.58106(17) 0.0315(7) Uani 1 1 d . . . . .
C15 C 0.2813(2) 0.61915(14) 0.62970(18) 0.0314(7) Uani 1 1 d . . . . .
C16 C 0.2915(2) 0.63026(13) 0.70508(18) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.2644(2) 0.59204(14) 0.75578(18) 0.0339(7) Uani 1 1 d . . . . .
H6 H 0.2428 0.5539 0.7457 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2756(2) 0.62084(14) 0.82095(18) 0.0349(7) Uani 1 1 d . . . . .
C19 C 0.3125(2) 0.67613(14) 0.81097(18) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.3482(2) 0.71291(15) 0.86941(19) 0.0370(7) Uani 1 1 d . . . . .
C21 C 0.4846(2) 0.75347(13) 1.00032(18) 0.0338(7) Uani 1 1 d . . . . .
C22 C 0.4259(2) 0.71888(14) 1.02434(18) 0.0345(7) Uani 1 1 d . . . . .
C23 C 0.4666(2) 0.71004(14) 1.10359(18) 0.0339(7) Uani 1 1 d . . . . .
C24 C 0.4461(3) 0.67886(17) 1.1623(2) 0.0459(9) Uani 1 1 d . . . . .
H7 H 0.3924 0.6565 1.1543 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5059(3) 0.6816(2) 1.2320(2) 0.0534(10) Uani 1 1 d . . . . .
H8 H 0.4924 0.6608 1.2721 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5853(3) 0.71378(19) 1.2454(2) 0.0505(10) Uani 1 1 d . . . . .
H9 H 0.6242 0.7150 1.2943 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6089(3) 0.74417(17) 1.1884(2) 0.0440(8) Uani 1 1 d . . . . .
H10 H 0.6632 0.7659 1.1965 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5476(2) 0.74075(15) 1.11910(18) 0.0356(7) Uani 1 1 d . . . . .
C29 C 0.2631(2) 0.60373(14) 0.89236(18) 0.0335(7) Uani 1 1 d . . . . .
C30 C 0.2792(2) 0.63345(14) 0.95715(19) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.2477(2) 0.59734(14) 1.00887(19) 0.0356(7) Uani 1 1 d . . . . .
C32 C 0.2389(2) 0.60149(17) 1.0820(2) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.2535 0.6361 1.1096 0.052 Uiso 1 1 calc R U . . .
C33 C 0.2085(3) 0.55435(18) 1.1133(2) 0.0486(9) Uani 1 1 d . . . . .
H12 H 0.2045 0.5562 1.1637 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1836(3) 0.50402(18) 1.0729(2) 0.0488(9) Uani 1 1 d . . . . .
H13 H 0.1624 0.4723 1.0960 0.059 Uiso 1 1 calc R U . . .
C35 C 0.1890(3) 0.49934(16) 0.9995(2) 0.0454(9) Uani 1 1 d . . . . .
H14 H 0.1724 0.4651 0.9715 0.054 Uiso 1 1 calc R U . . .
C36 C 0.2195(2) 0.54677(15) 0.96983(19) 0.0363(7) Uani 1 1 d . . . . .
C37 C 0.6265(2) 0.87353(15) 0.80080(18) 0.0365(8) Uani 1 1 d . . . . .
C38 C 0.6218(3) 0.92588(15) 0.83492(19) 0.0416(8) Uani 1 1 d . . . . .
C39 C 0.7014(3) 0.95769(18) 0.8611(2) 0.0530(11) Uani 1 1 d . . . . .
H15 H 0.6991 0.9937 0.8848 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7842(3) 0.9370(2) 0.8528(2) 0.0549(11) Uani 1 1 d . . . . .
C41 C 0.7873(3) 0.8857(2) 0.8186(2) 0.0502(10) Uani 1 1 d . . . . .
H16 H 0.8438 0.8721 0.8127 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7099(2) 0.85230(17) 0.79187(19) 0.0421(8) Uani 1 1 d . . . . .
C43 C 0.5334(3) 0.94881(17) 0.8451(3) 0.0545(10) Uani 1 1 d . . . . .
H17 H 0.5436 0.9862 0.8702 0.082 Uiso 1 1 calc R U . . .
H18 H 0.4905 0.9533 0.7961 0.082 Uiso 1 1 calc R U . . .
H19 H 0.5085 0.9219 0.8755 0.082 Uiso 1 1 calc R U . . .
C44 C 0.8703(3) 0.9713(3) 0.8844(3) 0.0777(16) Uani 1 1 d . . . . .
H20 H 0.8550 1.0069 0.9068 0.117 Uiso 1 1 calc R U . . .
H21 H 0.9120 0.9485 0.9226 0.117 Uiso 1 1 calc R U . . .
H22 H 0.8992 0.9806 0.8442 0.117 Uiso 1 1 calc R U . . .
C45 C 0.7164(3) 0.79559(19) 0.7558(2) 0.0510(10) Uani 1 1 d . . . . .
H23 H 0.6561 0.7781 0.7405 0.077 Uiso 1 1 calc R U . . .
H24 H 0.7403 0.8012 0.7119 0.077 Uiso 1 1 calc R U . . .
H25 H 0.7570 0.7703 0.7915 0.077 Uiso 1 1 calc R U . . .
C46 C 0.3202(2) 0.82874(14) 0.45266(18) 0.0328(7) Uani 1 1 d . . . . .
C47 C 0.3851(2) 0.83671(15) 0.41172(18) 0.0349(7) Uani 1 1 d . . . . .
H26 H 0.4461 0.8257 0.4328 0.042 Uiso 1 1 calc R U . . .
C48 C 0.3612(2) 0.86061(15) 0.34057(19) 0.0375(7) Uani 1 1 d . . . . .
C49 C 0.2708(2) 0.87600(15) 0.31207(18) 0.0385(8) Uani 1 1 d . . . . .
H27 H 0.2533 0.8919 0.2633 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2045(2) 0.86914(15) 0.35180(19) 0.0369(7) Uani 1 1 d . . . . .
C51 C 0.2313(2) 0.84466(14) 0.42220(18) 0.0342(7) Uani 1 1 d . . . . .
H28 H 0.1876 0.8387 0.4501 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4310(3) 0.87077(18) 0.2950(2) 0.0509(10) Uani 1 1 d . . . . .
C53 C 0.5250(3) 0.8478(2) 0.3347(3) 0.0605(11) Uani 1 1 d . . . . .
H29 H 0.5214 0.8063 0.3423 0.091 Uiso 1 1 calc R U . . .
H30 H 0.5675 0.8555 0.3040 0.091 Uiso 1 1 calc R U . . .
H31 H 0.5462 0.8669 0.3831 0.091 Uiso 1 1 calc R U . . .
C54 C 0.4405(5) 0.9353(2) 0.2845(4) 0.102(2) Uani 1 1 d . . . . .
H32 H 0.4597 0.9539 0.3335 0.154 Uiso 1 1 calc R U . . .
H33 H 0.4858 0.9423 0.2562 0.154 Uiso 1 1 calc R U . . .
H34 H 0.3820 0.9511 0.2572 0.154 Uiso 1 1 calc R U . . .
C55 C 0.4010(4) 0.8408(3) 0.2193(3) 0.091(2) Uani 1 1 d . . . . .
H35 H 0.3952 0.7994 0.2269 0.137 Uiso 1 1 calc R U . . .
H36 H 0.3423 0.8563 0.1917 0.137 Uiso 1 1 calc R U . . .
H37 H 0.4461 0.8474 0.1907 0.137 Uiso 1 1 calc R U . . .
C56 C 0.1068(3) 0.88850(17) 0.3177(2) 0.0458(9) Uani 1 1 d . . . . .
C57 C 0.1053(3) 0.95300(19) 0.2999(3) 0.0631(12) Uani 1 1 d . . . . .
H38 H 0.0428 0.9652 0.2781 0.095 Uiso 1 1 calc R U . . .
H39 H 0.1303 0.9746 0.3459 0.095 Uiso 1 1 calc R U . . .
H40 H 0.1419 0.9603 0.2642 0.095 Uiso 1 1 calc R U . . .
C58 C 0.0669(3) 0.8529(2) 0.2473(3) 0.0648(12) Uani 1 1 d . . . . .
H41 H 0.0043 0.8652 0.2253 0.097 Uiso 1 1 calc R U . . .
H42 H 0.1032 0.8588 0.2111 0.097 Uiso 1 1 calc R U . . .
H43 H 0.0675 0.8122 0.2606 0.097 Uiso 1 1 calc R U . . .
C59 C 0.0455(3) 0.8792(2) 0.3713(3) 0.0592(11) Uani 1 1 d . . . . .
H44 H -0.0161 0.8921 0.3473 0.089 Uiso 1 1 calc R U . . .
H45 H 0.0444 0.8383 0.3835 0.089 Uiso 1 1 calc R U . . .
H46 H 0.0691 0.9013 0.4172 0.089 Uiso 1 1 calc R U . . .
C60 C 0.2502(2) 0.56078(14) 0.59938(18) 0.0336(7) Uani 1 1 d . . . . .
C61 C 0.1583(2) 0.54615(14) 0.58249(19) 0.0351(7) Uani 1 1 d . . . . .
C62 C 0.1326(2) 0.49087(15) 0.5568(2) 0.0425(8) Uani 1 1 d . . . . .
H47 H 0.0702 0.4810 0.5444 0.051 Uiso 1 1 calc R U . . .
C63 C 0.1952(3) 0.44985(16) 0.5488(2) 0.0504(9) Uani 1 1 d . . . . .
C64 C 0.2853(3) 0.46561(18) 0.5643(3) 0.0536(10) Uani 1 1 d . . . . .
H48 H 0.3290 0.4383 0.5581 0.064 Uiso 1 1 calc R U . . .
C65 C 0.3135(2) 0.52113(17) 0.5889(2) 0.0450(9) Uani 1 1 d . . . . .
C66 C 0.0878(2) 0.58869(16) 0.5924(2) 0.0467(9) Uani 1 1 d . . . . .
H49 H 0.1171 0.6252 0.6107 0.070 Uiso 1 1 calc R U . . .
H50 H 0.0438 0.5949 0.5444 0.070 Uiso 1 1 calc R U . . .
H51 H 0.0565 0.5736 0.6286 0.070 Uiso 1 1 calc R U . . .
C67 C 0.1644(4) 0.3898(2) 0.5227(4) 0.0778(16) Uani 1 1 d . . . . .
H52 H 0.0985 0.3870 0.5147 0.117 Uiso 1 1 calc R U . . .
H53 H 0.1807 0.3816 0.4758 0.117 Uiso 1 1 calc R U . . .
H54 H 0.1939 0.3619 0.5608 0.117 Uiso 1 1 calc R U . . .
C68 C 0.4129(3) 0.5367(2) 0.6045(3) 0.0681(14) Uani 1 1 d . . . . .
H55 H 0.4473 0.5035 0.5940 0.102 Uiso 1 1 calc R U . . .
H56 H 0.4206 0.5689 0.5726 0.102 Uiso 1 1 calc R U . . .
H57 H 0.4353 0.5477 0.6571 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9435(6) 0.2344(4) 0.9266(4) 0.116(3) Uani 0.546(16) 1 d D U P A 1
Cl2 Cl 0.8633(3) 0.1245(2) 0.9313(2) 0.0722(16) Uani 0.546(16) 1 d D U P A 1
Cl3 Cl 0.9751(7) 0.1770(3) 1.0655(3) 0.139(3) Uani 0.546(16) 1 d D U P A 1
C69 C 0.8976(8) 0.1892(6) 0.9808(7) 0.036(3) Uani 0.546(16) 1 d D U P A 1
H58 H 0.8429 0.2081 0.9907 0.043 Uiso 0.546(16) 1 calc R U P A 1
Cl10 Cl 0.9321(6) 0.2499(6) 0.9362(5) 0.109(3) Uani 0.454(16) 1 d D U P A 2
Cl11 Cl 0.8592(10) 0.1397(6) 0.9355(6) 0.227(8) Uani 0.454(16) 1 d D U P A 2
Cl12 Cl 0.9917(5) 0.1773(5) 1.0595(5) 0.147(4) Uani 0.454(16) 1 d D U P A 2
C72 C 0.9005(19) 0.1978(9) 0.9891(12) 0.079(8) Uani 0.454(16) 1 d D U P A 2
H59 H 0.8522 0.2133 1.0116 0.095 Uiso 0.454(16) 1 calc R U P A 2
Cl4 Cl 0.7720(2) 0.11000(15) 0.3737(2) 0.0840(10) Uani 0.558(2) 1 d D U P B 1
Cl5 Cl 0.8377(3) 0.05846(12) 0.25256(14) 0.0876(10) Uani 0.558(2) 1 d D U P B 1
Cl6 Cl 0.9207(2) 0.03038(14) 0.4073(2) 0.0918(10) Uani 0.558(2) 1 d D U P B 1
C70 C 0.8650(6) 0.0840(4) 0.3453(5) 0.059(2) Uani 0.558(2) 1 d D U P B 1
H60 H 0.9084 0.1166 0.3482 0.071 Uiso 0.558(2) 1 calc R U P B 1
Cl7 Cl 0.7048(4) 0.0764(2) 0.2695(4) 0.1139(19) Uani 0.3284(12) 1 d D U P B 2
Cl8 Cl 0.8852(5) 0.0384(3) 0.3036(7) 0.160(4) Uani 0.3284(12) 1 d D U P B 2
Cl9 Cl 0.8207(8) 0.1045(4) 0.4100(5) 0.120(3) Uani 0.3284(12) 1 d D U P B 2
C71 C 0.8151(12) 0.0918(11) 0.3173(12) 0.128(9) Uani 0.3284(12) 1 d D U P B 2
H61 H 0.8335 0.1278 0.2957 0.153 Uiso 0.3284(12) 1 calc R U P B 2
Cl13 Cl 0.9485(7) -0.0158(5) 0.5086(6) 0.075(4) Uani 0.113(3) 1 d D U P B 3
Cl14 Cl 0.8811(9) 0.0912(7) 0.4378(7) 0.084(4) Uani 0.113(3) 1 d D U P B 3
Cl15 Cl 1.0524(7) 0.0517(5) 0.4329(9) 0.091(4) Uani 0.113(3) 1 d D U P B 3
C73 C 0.9412(16) 0.0270(12) 0.428(2) 0.079(11) Uani 0.113(3) 1 d D U P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.898(3) . ?
Ni1 N1 1.909(3) . ?
Ni1 N2 1.912(3) . ?
Ni1 N4 1.919(3) . ?
N1 C1 1.362(4) . ?
N1 C4 1.388(4) . ?
N2 C6 1.372(4) . ?
N2 C9 1.384(4) . ?
N3 C11 1.377(4) . ?
N3 C14 1.384(4) . ?
N4 C19 1.372(4) . ?
N4 C16 1.380(4) . ?
P1 O3 1.476(3) . ?
P1 C30 1.791(3) . ?
P1 C22 1.797(3) . ?
P1 C20 1.814(4) . ?
O1 C21 1.367(4) . ?
O1 C28 1.379(4) . ?
O2 C29 1.360(4) . ?
O2 C36 1.378(4) . ?
C1 C20 1.388(5) . ?
C1 C2 1.439(5) . ?
C2 C3 1.356(5) . ?
C2 C21 1.435(5) . ?
C3 C4 1.424(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.392(4) . ?
C5 C37 1.500(4) . ?
C6 C7 1.430(5) . ?
C7 C8 1.347(5) . ?
C7 H2 0.9500 . ?
C8 C9 1.432(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.386(5) . ?
C10 C11 1.393(5) . ?
C10 C46 1.487(4) . ?
C11 C12 1.437(5) . ?
C12 C13 1.337(5) . ?
C12 H4 0.9500 . ?
C13 C14 1.438(5) . ?
C13 H5 0.9500 . ?
C14 C15 1.386(5) . ?
C15 C16 1.388(5) . ?
C15 C60 1.501(4) . ?
C16 C17 1.427(5) . ?
C17 C18 1.352(5) . ?
C17 H6 0.9500 . ?
C18 C19 1.435(5) . ?
C18 C29 1.437(5) . ?
C19 C20 1.379(5) . ?
C21 C22 1.360(5) . ?
C22 C23 1.456(5) . ?
C23 C28 1.393(5) . ?
C23 C24 1.406(5) . ?
C24 C25 1.380(6) . ?
C24 H7 0.9500 . ?
C25 C26 1.394(6) . ?
C25 H8 0.9500 . ?
C26 C27 1.388(6) . ?
C26 H9 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H10 0.9500 . ?
C29 C30 1.352(5) . ?
C30 C31 1.444(5) . ?
C31 C36 1.392(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.374(6) . ?
C32 H11 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H12 0.9500 . ?
C34 C35 1.384(6) . ?
C34 H13 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H14 0.9500 . ?
C37 C38 1.383(5) . ?
C37 C42 1.413(5) . ?
C38 C39 1.400(5) . ?
C38 C43 1.506(6) . ?
C39 C40 1.396(7) . ?
C39 H15 0.9500 . ?
C40 C41 1.356(7) . ?
C40 C44 1.522(5) . ?
C41 C42 1.396(5) . ?
C41 H16 0.9500 . ?
C42 C45 1.494(6) . ?
C43 H17 0.9800 . ?
C43 H18 0.9800 . ?
C43 H19 0.9800 . ?
C44 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C45 H23 0.9800 . ?
C45 H24 0.9800 . ?
C45 H25 0.9800 . ?
C46 C51 1.382(5) . ?
C46 C47 1.400(5) . ?
C47 C48 1.390(5) . ?
C47 H26 0.9500 . ?
C48 C49 1.393(5) . ?
C48 C52 1.533(5) . ?
C49 C50 1.401(5) . ?
C49 H27 0.9500 . ?
C50 C51 1.386(5) . ?
C50 C56 1.532(5) . ?
C51 H28 0.9500 . ?
C52 C54 1.526(7) . ?
C52 C55 1.528(7) . ?
C52 C53 1.534(6) . ?
C53 H29 0.9800 . ?
C53 H30 0.9800 . ?
C53 H31 0.9800 . ?
C54 H32 0.9800 . ?
C54 H33 0.9800 . ?
C54 H34 0.9800 . ?
C55 H35 0.9800 . ?
C55 H36 0.9800 . ?
C55 H37 0.9800 . ?
C56 C58 1.534(6) . ?
C56 C57 1.537(6) . ?
C56 C59 1.540(6) . ?
C57 H38 0.9800 . ?
C57 H39 0.9800 . ?
C57 H40 0.9800 . ?
C58 H41 0.9800 . ?
C58 H42 0.9800 . ?
C58 H43 0.9800 . ?
C59 H44 0.9800 . ?
C59 H45 0.9800 . ?
C59 H46 0.9800 . ?
C60 C65 1.384(5) . ?
C60 C61 1.400(5) . ?
C61 C62 1.393(5) . ?
C61 C66 1.507(5) . ?
C62 C63 1.385(5) . ?
C62 H47 0.9500 . ?
C63 C64 1.380(6) . ?
C63 C67 1.515(6) . ?
C64 C65 1.402(6) . ?
C64 H48 0.9500 . ?
C65 C68 1.515(6) . ?
C66 H49 0.9800 . ?
C66 H50 0.9800 . ?
C66 H51 0.9800 . ?
C67 H52 0.9800 . ?
C67 H53 0.9800 . ?
C67 H54 0.9800 . ?
C68 H55 0.9800 . ?
C68 H56 0.9800 . ?
C68 H57 0.9800 . ?
Cl1 C69 1.719(12) . ?
Cl2 C69 1.773(14) . ?
Cl3 C69 1.733(10) . ?
C69 H58 1.0000 . ?
Cl10 C72 1.702(19) . ?
Cl11 C72 1.70(2) . ?
Cl12 C72 1.72(2) . ?
C72 H59 1.0000 . ?
Cl4 C70 1.740(8) . ?
Cl5 C70 1.764(8) . ?
Cl6 C70 1.762(10) . ?
C70 H60 1.0000 . ?
Cl7 C71 1.729(19) . ?
Cl8 C71 1.698(17) . ?
Cl9 C71 1.72(2) . ?
C71 H61 1.0000 . ?
Cl13 Cl15 1.370(19) 3_756 ?
Cl13 C73 1.78(2) . ?
Cl13 C73 1.81(3) 3_756 ?
Cl13 Cl13 1.83(2) 3_756 ?
Cl14 C73 1.79(2) . ?
Cl15 Cl13 1.370(18) 3_756 ?
Cl15 C73 1.77(2) . ?
C73 Cl13 1.81(3) 3_756 ?

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 N1 177.40(12) . . ?
N3 Ni1 N2 90.32(11) . . ?
N1 Ni1 N2 89.88(11) . . ?
N3 Ni1 N4 89.63(11) . . ?
N1 Ni1 N4 90.16(11) . . ?
N2 Ni1 N4 179.54(12) . . ?
C1 N1 C4 105.4(2) . . ?
C1 N1 Ni1 127.1(2) . . ?
C4 N1 Ni1 126.9(2) . . ?
C6 N2 C9 105.2(3) . . ?
C6 N2 Ni1 127.2(2) . . ?
C9 N2 Ni1 127.6(2) . . ?
C11 N3 C14 105.1(3) . . ?
C11 N3 Ni1 127.4(2) . . ?
C14 N3 Ni1 127.4(2) . . ?
C19 N4 C16 105.0(3) . . ?
C19 N4 Ni1 127.0(2) . . ?
C16 N4 Ni1 127.9(2) . . ?
O3 P1 C30 111.66(16) . . ?
O3 P1 C22 110.68(17) . . ?
C30 P1 C22 114.48(16) . . ?
O3 P1 C20 113.57(17) . . ?
C30 P1 C20 103.52(16) . . ?
C22 P1 C20 102.47(16) . . ?
C21 O1 C28 105.5(3) . . ?
C29 O2 C36 105.2(3) . . ?
N1 C1 C20 126.2(3) . . ?
N1 C1 C2 110.4(3) . . ?
C20 C1 C2 122.5(3) . . ?
C3 C2 C21 131.3(3) . . ?
C3 C2 C1 106.9(3) . . ?
C21 C2 C1 121.0(3) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H1 126.6 . . ?
C4 C3 H1 126.6 . . ?
C5 C4 N1 124.2(3) . . ?
C5 C4 C3 124.9(3) . . ?
N1 C4 C3 110.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 C37 120.3(3) . . ?
C6 C5 C37 118.7(3) . . ?
N2 C6 C5 125.8(3) . . ?
N2 C6 C7 110.5(3) . . ?
C5 C6 C7 123.7(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 H2 126.4 . . ?
C6 C7 H2 126.4 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 124.1(3) . . ?
N2 C9 C8 110.1(3) . . ?
C10 C9 C8 125.4(3) . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 C46 120.4(3) . . ?
C11 C10 C46 118.0(3) . . ?
N3 C11 C10 125.4(3) . . ?
N3 C11 C12 110.4(3) . . ?
C10 C11 C12 123.8(3) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H4 126.4 . . ?
C11 C12 H4 126.4 . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 H5 126.3 . . ?
C14 C13 H5 126.3 . . ?
N3 C14 C15 125.4(3) . . ?
N3 C14 C13 110.0(3) . . ?
C15 C14 C13 124.4(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 C60 119.3(3) . . ?
C16 C15 C60 119.3(3) . . ?
N4 C16 C15 124.4(3) . . ?
N4 C16 C17 110.9(3) . . ?
C15 C16 C17 124.5(3) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 H6 126.7 . . ?
C16 C17 H6 126.7 . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 C29 131.7(3) . . ?
C19 C18 C29 120.9(3) . . ?
N4 C19 C20 125.4(3) . . ?
N4 C19 C18 110.4(3) . . ?
C20 C19 C18 123.1(3) . . ?
C19 C20 C1 119.9(3) . . ?
C19 C20 P1 121.1(3) . . ?
C1 C20 P1 118.7(3) . . ?
C22 C21 O1 113.0(3) . . ?
C22 C21 C2 129.5(3) . . ?
O1 C21 C2 117.4(3) . . ?
C21 C22 C23 105.3(3) . . ?
C21 C22 P1 115.9(3) . . ?
C23 C22 P1 138.1(3) . . ?
C28 C23 C24 117.7(3) . . ?
C28 C23 C22 105.5(3) . . ?
C24 C23 C22 136.8(3) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H7 120.8 . . ?
C23 C24 H7 120.8 . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H8 119.0 . . ?
C26 C25 H8 119.0 . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H9 119.4 . . ?
C25 C26 H9 119.4 . . ?
C28 C27 C26 115.5(4) . . ?
C28 C27 H10 122.3 . . ?
C26 C27 H10 122.3 . . ?
O1 C28 C27 124.0(3) . . ?
O1 C28 C23 110.8(3) . . ?
C27 C28 C23 125.2(3) . . ?
C30 C29 O2 112.9(3) . . ?
C30 C29 C18 129.5(3) . . ?
O2 C29 C18 117.5(3) . . ?
C29 C30 C31 105.8(3) . . ?
C29 C30 P1 118.6(3) . . ?
C31 C30 P1 135.2(3) . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 C30 105.1(3) . . ?
C32 C31 C30 137.0(3) . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 H11 120.8 . . ?
C31 C32 H11 120.8 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H12 119.2 . . ?
C34 C33 H12 119.2 . . ?
C35 C34 C33 121.2(4) . . ?
C35 C34 H13 119.4 . . ?
C33 C34 H13 119.4 . . ?
C36 C35 C34 116.2(4) . . ?
C36 C35 H14 121.9 . . ?
C34 C35 H14 121.9 . . ?
C35 C36 O2 124.6(3) . . ?
C35 C36 C31 124.6(3) . . ?
O2 C36 C31 110.9(3) . . ?
C38 C37 C42 120.9(3) . . ?
C38 C37 C5 120.8(3) . . ?
C42 C37 C5 118.4(3) . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 C43 121.3(3) . . ?
C39 C38 C43 119.7(4) . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H15 119.7 . . ?
C38 C39 H15 119.7 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 C44 120.9(5) . . ?
C39 C40 C44 119.5(5) . . ?
C40 C41 C42 122.0(4) . . ?
C40 C41 H16 119.0 . . ?
C42 C41 H16 119.0 . . ?
C41 C42 C37 118.0(4) . . ?
C41 C42 C45 120.4(4) . . ?
C37 C42 C45 121.6(3) . . ?
C38 C43 H17 109.5 . . ?
C38 C43 H18 109.5 . . ?
H17 C43 H18 109.5 . . ?
C38 C43 H19 109.5 . . ?
H17 C43 H19 109.5 . . ?
H18 C43 H19 109.5 . . ?
C40 C44 H20 109.5 . . ?
C40 C44 H21 109.5 . . ?
H20 C44 H21 109.5 . . ?
C40 C44 H22 109.5 . . ?
H20 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C42 C45 H23 109.5 . . ?
C42 C45 H24 109.5 . . ?
H23 C45 H24 109.5 . . ?
C42 C45 H25 109.5 . . ?
H23 C45 H25 109.5 . . ?
H24 C45 H25 109.5 . . ?
C51 C46 C47 119.8(3) . . ?
C51 C46 C10 118.9(3) . . ?
C47 C46 C10 121.2(3) . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H26 119.6 . . ?
C46 C47 H26 119.6 . . ?
C47 C48 C49 117.3(3) . . ?
C47 C48 C52 122.0(3) . . ?
C49 C48 C52 120.6(3) . . ?
C48 C49 C50 123.3(3) . . ?
C48 C49 H27 118.4 . . ?
C50 C49 H27 118.4 . . ?
C51 C50 C49 117.3(3) . . ?
C51 C50 C56 122.3(3) . . ?
C49 C50 C56 120.4(3) . . ?
C46 C51 C50 121.4(3) . . ?
C46 C51 H28 119.3 . . ?
C50 C51 H28 119.3 . . ?
C54 C52 C55 110.5(5) . . ?
C54 C52 C48 108.8(3) . . ?
C55 C52 C48 110.1(4) . . ?
C54 C52 C53 107.3(4) . . ?
C55 C52 C53 107.9(4) . . ?
C48 C52 C53 112.2(3) . . ?
C52 C53 H29 109.5 . . ?
C52 C53 H30 109.5 . . ?
H29 C53 H30 109.5 . . ?
C52 C53 H31 109.5 . . ?
H29 C53 H31 109.5 . . ?
H30 C53 H31 109.5 . . ?
C52 C54 H32 109.5 . . ?
C52 C54 H33 109.5 . . ?
H32 C54 H33 109.5 . . ?
C52 C54 H34 109.5 . . ?
H32 C54 H34 109.5 . . ?
H33 C54 H34 109.5 . . ?
C52 C55 H35 109.5 . . ?
C52 C55 H36 109.5 . . ?
H35 C55 H36 109.5 . . ?
C52 C55 H37 109.5 . . ?
H35 C55 H37 109.5 . . ?
H36 C55 H37 109.5 . . ?
C50 C56 C58 109.2(3) . . ?
C50 C56 C57 109.7(3) . . ?
C58 C56 C57 111.3(4) . . ?
C50 C56 C59 112.3(3) . . ?
C58 C56 C59 107.1(4) . . ?
C57 C56 C59 107.3(4) . . ?
C56 C57 H38 109.5 . . ?
C56 C57 H39 109.5 . . ?
H38 C57 H39 109.5 . . ?
C56 C57 H40 109.5 . . ?
H38 C57 H40 109.5 . . ?
H39 C57 H40 109.5 . . ?
C56 C58 H41 109.5 . . ?
C56 C58 H42 109.5 . . ?
H41 C58 H42 109.5 . . ?
C56 C58 H43 109.5 . . ?
H41 C58 H43 109.5 . . ?
H42 C58 H43 109.5 . . ?
C56 C59 H44 109.5 . . ?
C56 C59 H45 109.5 . . ?
H44 C59 H45 109.5 . . ?
C56 C59 H46 109.5 . . ?
H44 C59 H46 109.5 . . ?
H45 C59 H46 109.5 . . ?
C65 C60 C61 120.0(3) . . ?
C65 C60 C15 119.4(3) . . ?
C61 C60 C15 120.6(3) . . ?
C62 C61 C60 118.7(3) . . ?
C62 C61 C66 120.0(3) . . ?
C60 C61 C66 121.2(3) . . ?
C63 C62 C61 122.1(3) . . ?
C63 C62 H47 119.0 . . ?
C61 C62 H47 119.0 . . ?
C64 C63 C62 118.1(3) . . ?
C64 C63 C67 121.7(4) . . ?
C62 C63 C67 120.2(4) . . ?
C63 C64 C65 121.4(4) . . ?
C63 C64 H48 119.3 . . ?
C65 C64 H48 119.3 . . ?
C60 C65 C64 119.5(3) . . ?
C60 C65 C68 120.9(3) . . ?
C64 C65 C68 119.5(4) . . ?
C61 C66 H49 109.5 . . ?
C61 C66 H50 109.5 . . ?
H49 C66 H50 109.5 . . ?
C61 C66 H51 109.5 . . ?
H49 C66 H51 109.5 . . ?
H50 C66 H51 109.5 . . ?
C63 C67 H52 109.5 . . ?
C63 C67 H53 109.5 . . ?
H52 C67 H53 109.5 . . ?
C63 C67 H54 109.5 . . ?
H52 C67 H54 109.5 . . ?
H53 C67 H54 109.5 . . ?
C65 C68 H55 109.5 . . ?
C65 C68 H56 109.5 . . ?
H55 C68 H56 109.5 . . ?
C65 C68 H57 109.5 . . ?
H55 C68 H57 109.5 . . ?
H56 C68 H57 109.5 . . ?
Cl1 C69 Cl3 110.1(7) . . ?
Cl1 C69 Cl2 109.2(9) . . ?
Cl3 C69 Cl2 111.9(7) . . ?
Cl1 C69 H58 108.5 . . ?
Cl3 C69 H58 108.5 . . ?
Cl2 C69 H58 108.5 . . ?
Cl11 C72 Cl10 110.4(14) . . ?
Cl11 C72 Cl12 109.4(15) . . ?
Cl10 C72 Cl12 110.0(14) . . ?
Cl11 C72 H59 109.0 . . ?
Cl10 C72 H59 109.0 . . ?
Cl12 C72 H59 109.0 . . ?
Cl4 C70 Cl6 110.3(5) . . ?
Cl4 C70 Cl5 113.6(6) . . ?
Cl6 C70 Cl5 110.5(5) . . ?
Cl4 C70 H60 107.4 . . ?
Cl6 C70 H60 107.4 . . ?
Cl5 C70 H60 107.4 . . ?
Cl8 C71 Cl9 113.5(14) . . ?
Cl8 C71 Cl7 109.9(12) . . ?
Cl9 C71 Cl7 110.0(13) . . ?
Cl8 C71 H61 107.7 . . ?
Cl9 C71 H61 107.7 . . ?
Cl7 C71 H61 107.7 . . ?
Cl15 Cl13 C73 174.7(15) 3_756 . ?
Cl15 Cl13 C73 65.9(9) 3_756 3_756 ?
C73 Cl13 C73 118.6(13) . 3_756 ?
Cl15 Cl13 Cl13 124.1(11) 3_756 3_756 ?
C73 Cl13 Cl13 60.3(11) . 3_756 ?
C73 Cl13 Cl13 58.3(7) 3_756 3_756 ?
Cl13 Cl15 C73 69.1(11) 3_756 . ?
Cl15 C73 Cl13 106.3(17) . . ?
Cl15 C73 Cl14 103.5(16) . . ?
Cl13 C73 Cl14 107.9(18) . . ?
Cl15 C73 Cl13 45.0(9) . 3_756 ?
Cl13 C73 Cl13 61.4(12) . 3_756 ?
Cl14 C73 Cl13 118(2) . 3_756 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N3 C11 -15.4(3) . . . . ?
N4 Ni1 N3 C11 165.1(3) . . . . ?
N2 Ni1 N3 C14 159.7(3) . . . . ?
N4 Ni1 N3 C14 -19.9(3) . . . . ?
C4 N1 C1 C20 -171.7(3) . . . . ?
Ni1 N1 C1 C20 -0.7(5) . . . . ?
C4 N1 C1 C2 -2.5(4) . . . . ?
Ni1 N1 C1 C2 168.5(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
C20 C1 C2 C3 170.6(3) . . . . ?
N1 C1 C2 C21 -170.5(3) . . . . ?
C20 C1 C2 C21 -0.8(5) . . . . ?
C21 C2 C3 C4 171.2(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 N1 C4 C5 -169.5(3) . . . . ?
Ni1 N1 C4 C5 19.5(5) . . . . ?
C1 N1 C4 C3 3.2(4) . . . . ?
Ni1 N1 C4 C3 -167.9(2) . . . . ?
C2 C3 C4 C5 169.9(3) . . . . ?
C2 C3 C4 N1 -2.7(4) . . . . ?
N1 C4 C5 C6 3.2(5) . . . . ?
C3 C4 C5 C6 -168.4(3) . . . . ?
N1 C4 C5 C37 179.3(3) . . . . ?
C3 C4 C5 C37 7.7(5) . . . . ?
C9 N2 C6 C5 178.6(3) . . . . ?
Ni1 N2 C6 C5 0.6(5) . . . . ?
C9 N2 C6 C7 0.9(4) . . . . ?
Ni1 N2 C6 C7 -177.1(2) . . . . ?
C4 C5 C6 N2 -13.5(5) . . . . ?
C37 C5 C6 N2 170.4(3) . . . . ?
C4 C5 C6 C7 163.9(3) . . . . ?
C37 C5 C6 C7 -12.2(5) . . . . ?
N2 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -176.7(3) . . . . ?
C6 C7 C8 C9 -2.5(4) . . . . ?
C6 N2 C9 C10 170.2(3) . . . . ?
Ni1 N2 C9 C10 -11.8(5) . . . . ?
C6 N2 C9 C8 -2.5(4) . . . . ?
Ni1 N2 C9 C8 175.5(2) . . . . ?
C7 C8 C9 N2 3.2(4) . . . . ?
C7 C8 C9 C10 -169.4(3) . . . . ?
N2 C9 C10 C11 -7.7(5) . . . . ?
C8 C9 C10 C11 163.9(3) . . . . ?
N2 C9 C10 C46 178.8(3) . . . . ?
C8 C9 C10 C46 -9.6(5) . . . . ?
C14 N3 C11 C10 -172.9(3) . . . . ?
Ni1 N3 C11 C10 3.1(5) . . . . ?
C14 N3 C11 C12 -0.1(3) . . . . ?
Ni1 N3 C11 C12 175.8(2) . . . . ?
C9 C10 C11 N3 12.2(5) . . . . ?
C46 C10 C11 N3 -174.1(3) . . . . ?
C9 C10 C11 C12 -159.6(3) . . . . ?
C46 C10 C11 C12 14.1(5) . . . . ?
N3 C11 C12 C13 -1.7(4) . . . . ?
C10 C11 C12 C13 171.2(3) . . . . ?
C11 C12 C13 C14 2.7(4) . . . . ?
C11 N3 C14 C15 -172.5(3) . . . . ?
Ni1 N3 C14 C15 11.6(5) . . . . ?
C11 N3 C14 C13 1.8(3) . . . . ?
Ni1 N3 C14 C13 -174.2(2) . . . . ?
C12 C13 C14 N3 -2.9(4) . . . . ?
C12 C13 C14 C15 171.5(3) . . . . ?
N3 C14 C15 C16 6.0(5) . . . . ?
C13 C14 C15 C16 -167.5(3) . . . . ?
N3 C14 C15 C60 -178.5(3) . . . . ?
C13 C14 C15 C60 8.0(5) . . . . ?
C19 N4 C16 C15 173.6(3) . . . . ?
Ni1 N4 C16 C15 -9.7(5) . . . . ?
C19 N4 C16 C17 -1.8(3) . . . . ?
Ni1 N4 C16 C17 174.9(2) . . . . ?
C14 C15 C16 N4 -6.8(5) . . . . ?
C60 C15 C16 N4 177.6(3) . . . . ?
C14 C15 C16 C17 167.9(3) . . . . ?
C60 C15 C16 C17 -7.7(5) . . . . ?
N4 C16 C17 C18 2.4(4) . . . . ?
C15 C16 C17 C18 -173.0(3) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C16 C17 C18 C29 -177.1(3) . . . . ?
C16 N4 C19 C20 168.7(3) . . . . ?
Ni1 N4 C19 C20 -8.0(5) . . . . ?
C16 N4 C19 C18 0.5(3) . . . . ?
Ni1 N4 C19 C18 -176.2(2) . . . . ?
C17 C18 C19 N4 0.9(4) . . . . ?
C29 C18 C19 N4 176.7(3) . . . . ?
C17 C18 C19 C20 -167.6(3) . . . . ?
C29 C18 C19 C20 8.2(5) . . . . ?
N4 C19 C20 C1 -12.6(5) . . . . ?
C18 C19 C20 C1 154.2(3) . . . . ?
N4 C19 C20 P1 172.8(3) . . . . ?
C18 C19 C20 P1 -20.4(5) . . . . ?
N1 C1 C20 C19 17.2(6) . . . . ?
C2 C1 C20 C19 -150.8(3) . . . . ?
N1 C1 C20 P1 -168.1(3) . . . . ?
C2 C1 C20 P1 23.9(5) . . . . ?
O3 P1 C20 C19 -101.0(3) . . . . ?
C30 P1 C20 C19 20.3(3) . . . . ?
C22 P1 C20 C19 139.6(3) . . . . ?
O3 P1 C20 C1 84.4(3) . . . . ?
C30 P1 C20 C1 -154.3(3) . . . . ?
C22 P1 C20 C1 -35.0(3) . . . . ?
C28 O1 C21 C22 -0.2(4) . . . . ?
C28 O1 C21 C2 -176.7(3) . . . . ?
C3 C2 C21 C22 -175.0(4) . . . . ?
C1 C2 C21 C22 -6.0(6) . . . . ?
C3 C2 C21 O1 0.8(5) . . . . ?
C1 C2 C21 O1 169.8(3) . . . . ?
O1 C21 C22 C23 0.3(4) . . . . ?
C2 C21 C22 C23 176.3(3) . . . . ?
O1 C21 C22 P1 172.1(2) . . . . ?
C2 C21 C22 P1 -11.9(5) . . . . ?
O3 P1 C22 C21 -93.2(3) . . . . ?
C30 P1 C22 C21 139.5(3) . . . . ?
C20 P1 C22 C21 28.2(3) . . . . ?
O3 P1 C22 C23 75.0(4) . . . . ?
C30 P1 C22 C23 -52.3(4) . . . . ?
C20 P1 C22 C23 -163.6(4) . . . . ?
C21 C22 C23 C28 -0.3(4) . . . . ?
P1 C22 C23 C28 -169.2(3) . . . . ?
C21 C22 C23 C24 -177.9(4) . . . . ?
P1 C22 C23 C24 13.1(7) . . . . ?
C28 C23 C24 C25 1.5(5) . . . . ?
C22 C23 C24 C25 179.0(4) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C24 C25 C26 C27 -1.0(7) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C21 O1 C28 C27 180.0(3) . . . . ?
C21 O1 C28 C23 0.0(4) . . . . ?
C26 C27 C28 O1 -179.6(3) . . . . ?
C26 C27 C28 C23 0.3(6) . . . . ?
C24 C23 C28 O1 178.3(3) . . . . ?
C22 C23 C28 O1 0.1(4) . . . . ?
C24 C23 C28 C27 -1.6(5) . . . . ?
C22 C23 C28 C27 -179.8(3) . . . . ?
C36 O2 C29 C30 0.9(4) . . . . ?
C36 O2 C29 C18 -177.4(3) . . . . ?
C17 C18 C29 C30 176.6(4) . . . . ?
C19 C18 C29 C30 2.0(6) . . . . ?
C17 C18 C29 O2 -5.4(6) . . . . ?
C19 C18 C29 O2 179.9(3) . . . . ?
O2 C29 C30 C31 -2.6(4) . . . . ?
C18 C29 C30 C31 175.4(3) . . . . ?
O2 C29 C30 P1 -176.1(2) . . . . ?
C18 C29 C30 P1 1.9(5) . . . . ?
O3 P1 C30 C29 111.4(3) . . . . ?
C22 P1 C30 C29 -121.9(3) . . . . ?
C20 P1 C30 C29 -11.2(3) . . . . ?
O3 P1 C30 C31 -59.7(4) . . . . ?
C22 P1 C30 C31 67.0(4) . . . . ?
C20 P1 C30 C31 177.7(3) . . . . ?
C29 C30 C31 C36 3.2(4) . . . . ?
P1 C30 C31 C36 175.1(3) . . . . ?
C29 C30 C31 C32 -175.9(4) . . . . ?
P1 C30 C31 C32 -4.0(7) . . . . ?
C36 C31 C32 C33 4.2(5) . . . . ?
C30 C31 C32 C33 -176.8(4) . . . . ?
C31 C32 C33 C34 -2.5(6) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 O2 -178.6(3) . . . . ?
C34 C35 C36 C31 2.3(6) . . . . ?
C29 O2 C36 C35 -177.9(3) . . . . ?
C29 O2 C36 C31 1.3(4) . . . . ?
C32 C31 C36 C35 -4.3(5) . . . . ?
C30 C31 C36 C35 176.4(3) . . . . ?
C32 C31 C36 O2 176.5(3) . . . . ?
C30 C31 C36 O2 -2.8(4) . . . . ?
C4 C5 C37 C38 -80.6(4) . . . . ?
C6 C5 C37 C38 95.6(4) . . . . ?
C4 C5 C37 C42 99.9(4) . . . . ?
C6 C5 C37 C42 -83.9(4) . . . . ?
C42 C37 C38 C39 -0.4(5) . . . . ?
C5 C37 C38 C39 -179.9(3) . . . . ?
C42 C37 C38 C43 -179.7(3) . . . . ?
C5 C37 C38 C43 0.8(5) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C43 C38 C39 C40 179.5(4) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C38 C39 C40 C44 -177.7(4) . . . . ?
C39 C40 C41 C42 -0.6(6) . . . . ?
C44 C40 C41 C42 177.3(4) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C40 C41 C42 C45 -178.9(3) . . . . ?
C38 C37 C42 C41 0.1(5) . . . . ?
C5 C37 C42 C41 179.6(3) . . . . ?
C38 C37 C42 C45 179.4(3) . . . . ?
C5 C37 C42 C45 -1.1(5) . . . . ?
C9 C10 C46 C51 -115.8(4) . . . . ?
C11 C10 C46 C51 70.5(4) . . . . ?
C9 C10 C46 C47 65.9(4) . . . . ?
C11 C10 C46 C47 -107.8(4) . . . . ?
C51 C46 C47 C48 0.1(5) . . . . ?
C10 C46 C47 C48 178.4(3) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C46 C47 C48 C52 179.0(3) . . . . ?
C47 C48 C49 C50 0.8(5) . . . . ?
C52 C48 C49 C50 -178.3(3) . . . . ?
C48 C49 C50 C51 -1.4(5) . . . . ?
C48 C49 C50 C56 178.4(3) . . . . ?
C47 C46 C51 C50 -0.7(5) . . . . ?
C10 C46 C51 C50 -179.1(3) . . . . ?
C49 C50 C51 C46 1.3(5) . . . . ?
C56 C50 C51 C46 -178.4(3) . . . . ?
C47 C48 C52 C54 -114.4(5) . . . . ?
C49 C48 C52 C54 64.6(6) . . . . ?
C47 C48 C52 C55 124.3(4) . . . . ?
C49 C48 C52 C55 -56.6(5) . . . . ?
C47 C48 C52 C53 4.1(5) . . . . ?
C49 C48 C52 C53 -176.8(4) . . . . ?
C51 C50 C56 C58 -116.8(4) . . . . ?
C49 C50 C56 C58 63.4(5) . . . . ?
C51 C50 C56 C57 120.9(4) . . . . ?
C49 C50 C56 C57 -58.8(5) . . . . ?
C51 C50 C56 C59 1.8(5) . . . . ?
C49 C50 C56 C59 -178.0(3) . . . . ?
C14 C15 C60 C65 85.3(4) . . . . ?
C16 C15 C60 C65 -99.0(4) . . . . ?
C14 C15 C60 C61 -95.3(4) . . . . ?
C16 C15 C60 C61 80.3(4) . . . . ?
C65 C60 C61 C62 1.5(5) . . . . ?
C15 C60 C61 C62 -177.9(3) . . . . ?
C65 C60 C61 C66 -179.2(4) . . . . ?
C15 C60 C61 C66 1.4(5) . . . . ?
C60 C61 C62 C63 1.2(6) . . . . ?
C66 C61 C62 C63 -178.2(4) . . . . ?
C61 C62 C63 C64 -2.5(6) . . . . ?
C61 C62 C63 C67 178.3(4) . . . . ?
C62 C63 C64 C65 1.3(7) . . . . ?
C67 C63 C64 C65 -179.5(5) . . . . ?
C61 C60 C65 C64 -2.7(6) . . . . ?
C15 C60 C65 C64 176.7(4) . . . . ?
C61 C60 C65 C68 178.1(4) . . . . ?
C15 C60 C65 C68 -2.6(6) . . . . ?
C63 C64 C65 C60 1.3(7) . . . . ?
C63 C64 C65 C68 -179.4(4) . . . . ?
Cl13 Cl15 C73 Cl13 2.8(16) 3_756 . . . ?
Cl13 Cl15 C73 Cl14 116(2) 3_756 . . . ?
C73 Cl13 C73 Cl15 -2.3(13) 3_756 . . . ?
Cl13 Cl13 C73 Cl15 -2.3(13) 3_756 . . . ?
C73 Cl13 C73 Cl14 -113(2) 3_756 . . . ?
Cl13 Cl13 C73 Cl14 -113(2) 3_756 . . . ?
C73 Cl13 C73 Cl13 -0.002(3) 3_756 . . 3_756 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H6 Cl5 0.95 2.98 3.683(4) 132.3 4_566
C27 H10 N4 0.95 2.66 3.600(5) 171.0 4_676
C17 H6 Cl5 0.95 2.98 3.683(4) 132.3 4_566
C27 H10 N4 0.95 2.66 3.600(5) 171.0 4_676
C69 H58 O3 1.00 2.05 3.034(17) 167.9 3_667
C72 H59 O3 1.00 1.92 2.90(4) 165.9 3_667

_refine_diff_density_max         2.152
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_0226kf
_database_code_depnum_ccdc_archive 'CCDC 1572119'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62, H57 N4 Ni O P S2, 1.5(C6 H6), 2(C2 H3 N)'
_chemical_formula_sum            'C75 H72 N6 Ni O P S2'
_chemical_formula_weight         1227.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.875(9)
_cell_length_b                   12.116(2)
_cell_length_c                   33.342(7)
_cell_angle_alpha                90
_cell_angle_beta                 127.805(4)
_cell_angle_gamma                90
_cell_volume                     13366(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5097
_cell_measurement_theta_min      30.7
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             5176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            44785
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         6.532
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12107
_reflns_number_gt                10596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+24.7112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12107
_refine_ls_number_parameters     851
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31787(2) 0.31009(3) 0.43815(2) 0.01619(9) Uani 1 1 d . . . . .
P1 P 0.43923(2) 0.08655(4) 0.48289(2) 0.01725(11) Uani 1 1 d . . . . .
O1 O 0.46452(4) 0.16641(12) 0.47924(5) 0.0220(3) Uani 1 1 d . . . . .
S1 S 0.37140(2) -0.11623(4) 0.35067(2) 0.02484(12) Uani 1 1 d . . . . .
S2 S 0.48589(2) 0.01568(5) 0.63538(2) 0.03590(15) Uani 1 1 d . . . . .
N1 N 0.32685(5) 0.21622(13) 0.39943(6) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.27297(5) 0.37719(13) 0.37661(6) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.30897(5) 0.40168(13) 0.47707(6) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.36207(5) 0.24157(13) 0.49999(6) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.36021(5) 0.15335(16) 0.41753(7) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.35344(6) 0.07985(16) 0.37840(7) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.31522(6) 0.10163(16) 0.33588(7) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.3017 0.0660 0.3039 0.024 Uiso 1 1 calc R U . . .
C4 C 0.29916(6) 0.18836(16) 0.34830(7) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.26333(6) 0.24357(16) 0.31381(7) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.25312(6) 0.33841(16) 0.32786(7) 0.0193(4) Uani 1 1 d . . . . .
C7 C 0.22248(6) 0.41489(17) 0.29215(8) 0.0225(4) Uani 1 1 d . . . . .
H2 H 0.2040 0.4057 0.2564 0.027 Uiso 1 1 calc R U . . .
C8 C 0.22479(6) 0.50304(17) 0.31898(8) 0.0224(4) Uani 1 1 d . . . . .
H71 H 0.2092 0.5688 0.3054 0.027 Uiso 1 1 calc R U . . .
C9 C 0.25524(6) 0.47803(16) 0.37167(8) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.26382(6) 0.54068(16) 0.41239(8) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.28772(6) 0.49987(16) 0.46175(8) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.28880(6) 0.54540(17) 0.50247(8) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.2774 0.6135 0.5021 0.029 Uiso 1 1 calc R U . . .
C13 C 0.30913(6) 0.47304(18) 0.54125(8) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.3138 0.4794 0.5729 0.029 Uiso 1 1 calc R U . . .
C14 C 0.32239(6) 0.38465(17) 0.52602(7) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.34859(6) 0.30129(17) 0.55860(8) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.36919(6) 0.23799(17) 0.54649(7) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.40362(6) 0.17031(18) 0.58161(8) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.4135 0.1515 0.6151 0.029 Uiso 1 1 calc R U . . .
C18 C 0.41946(6) 0.13805(17) 0.55804(7) 0.0215(4) Uani 1 1 d . . . . .
C19 C 0.39257(6) 0.18094(16) 0.50666(7) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.39409(5) 0.14719(16) 0.46814(7) 0.0179(4) Uani 1 1 d . . . . .
C21 C 0.38213(6) -0.00699(17) 0.39062(7) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.41961(6) -0.02116(16) 0.43677(7) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.43966(6) -0.11896(17) 0.43931(8) 0.0215(4) Uani 1 1 d . . . . .
H7 H 0.4658 -0.1399 0.4684 0.026 Uiso 1 1 calc R U . . .
C24 C 0.41750(6) -0.17929(17) 0.39580(8) 0.0243(4) Uani 1 1 d . . . . .
C25 C 0.42951(7) -0.28587(19) 0.38531(9) 0.0349(5) Uani 1 1 d . . . . .
H8 H 0.4077 -0.3109 0.3508 0.052 Uiso 1 1 calc R U . . .
H9 H 0.4541 -0.2744 0.3884 0.052 Uiso 1 1 calc R U . . .
H10 H 0.4346 -0.3419 0.4098 0.052 Uiso 1 1 calc R U . . .
C26 C 0.45337(6) 0.06732(18) 0.57459(8) 0.0237(4) Uani 1 1 d . . . . .
C27 C 0.46443(6) 0.03211(17) 0.54527(7) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.49948(6) -0.03706(18) 0.57259(8) 0.0245(4) Uani 1 1 d . . . . .
H11 H 0.5111 -0.0683 0.5581 0.029 Uiso 1 1 calc R U . . .
C29 C 0.51429(7) -0.0531(2) 0.62146(9) 0.0341(5) Uani 1 1 d . . . . .
C30 C 0.55073(9) -0.1196(3) 0.66146(10) 0.0554(8) Uani 1 1 d . . . . .
H12 H 0.5541 -0.1163 0.6932 0.083 Uiso 1 1 calc R U . . .
H13 H 0.5470 -0.1965 0.6503 0.083 Uiso 1 1 calc R U . . .
H14 H 0.5748 -0.0892 0.6669 0.083 Uiso 1 1 calc R U . . .
C31 C 0.23616(6) 0.20761(16) 0.25944(7) 0.0186(4) Uani 1 1 d . . . . .
C32 C 0.24258(6) 0.24571(17) 0.22504(8) 0.0232(4) Uani 1 1 d . . . . .
C33 C 0.21608(6) 0.21205(18) 0.17461(8) 0.0254(4) Uani 1 1 d . . . . .
H15 H 0.2202 0.2381 0.1512 0.030 Uiso 1 1 calc R U . . .
C34 C 0.18396(6) 0.14199(19) 0.15737(8) 0.0270(5) Uani 1 1 d . . . . .
C35 C 0.17860(6) 0.10341(18) 0.19240(8) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.1571 0.0537 0.1813 0.030 Uiso 1 1 calc R U . . .
C36 C 0.20398(6) 0.13595(17) 0.24308(7) 0.0209(4) Uani 1 1 d . . . . .
C37 C 0.27740(7) 0.3215(2) 0.24194(9) 0.0357(5) Uani 1 1 d . . . . .
H17 H 0.2929 0.3368 0.2783 0.053 Uiso 1 1 calc R U . . .
H18 H 0.2950 0.2860 0.2356 0.053 Uiso 1 1 calc R U . . .
H19 H 0.2669 0.3908 0.2229 0.053 Uiso 1 1 calc R U . . .
C38 C 0.15527(7) 0.1085(2) 0.10226(9) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.1346 0.0589 0.0973 0.058 Uiso 1 1 calc R U . . .
H21 H 0.1423 0.1743 0.0811 0.058 Uiso 1 1 calc R U . . .
H22 H 0.1703 0.0703 0.0926 0.058 Uiso 1 1 calc R U . . .
C39 C 0.19705(7) 0.09275(19) 0.27968(8) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.2175 0.1236 0.3135 0.044 Uiso 1 1 calc R U . . .
H24 H 0.1700 0.1145 0.2680 0.044 Uiso 1 1 calc R U . . .
H25 H 0.1991 0.0121 0.2812 0.044 Uiso 1 1 calc R U . . .
C40 C 0.24620(6) 0.65279(17) 0.40386(7) 0.0206(4) Uani 1 1 d . . . . .
C41 C 0.20463(6) 0.67154(17) 0.37262(8) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.1866 0.6107 0.3570 0.027 Uiso 1 1 calc R U . . .
C42 C 0.18913(6) 0.77853(17) 0.36388(8) 0.0222(4) Uani 1 1 d . . . . .
C43 C 0.21645(6) 0.86602(17) 0.38799(7) 0.0219(4) Uani 1 1 d . . . . .
H27 H 0.2062 0.9392 0.3815 0.026 Uiso 1 1 calc R U . . .
C44 C 0.25832(6) 0.84985(16) 0.42142(7) 0.0209(4) Uani 1 1 d . . . . .
C45 C 0.27246(6) 0.74164(17) 0.42849(7) 0.0210(4) Uani 1 1 d . . . . .
H28 H 0.3008 0.7284 0.4507 0.025 Uiso 1 1 calc R U . . .
C46 C 0.14319(6) 0.79588(19) 0.33082(8) 0.0288(5) Uani 1 1 d . . . . .
C47 C 0.12099(7) 0.7214(2) 0.28387(10) 0.0439(6) Uani 1 1 d . . . . .
H29 H 0.1281 0.6442 0.2945 0.066 Uiso 1 1 calc R U . . .
H30 H 0.0918 0.7312 0.2645 0.066 Uiso 1 1 calc R U . . .
H31 H 0.1289 0.7412 0.2626 0.066 Uiso 1 1 calc R U . . .
C48 C 0.13107(7) 0.9155(2) 0.31219(10) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.1448 0.9654 0.3414 0.058 Uiso 1 1 calc R U . . .
H33 H 0.1389 0.9337 0.2907 0.058 Uiso 1 1 calc R U . . .
H34 H 0.1018 0.9236 0.2926 0.058 Uiso 1 1 calc R U . . .
C49 C 0.12914(7) 0.7678(3) 0.36297(10) 0.0437(6) Uani 1 1 d . . . . .
H35 H 0.1433 0.8153 0.3931 0.066 Uiso 1 1 calc R U . . .
H36 H 0.0999 0.7800 0.3427 0.066 Uiso 1 1 calc R U . . .
H37 H 0.1353 0.6904 0.3736 0.066 Uiso 1 1 calc R U . . .
C50 C 0.28905(6) 0.94337(17) 0.45020(8) 0.0257(4) Uani 1 1 d . . . . .
C51 C 0.31870(8) 0.9418(2) 0.43750(11) 0.0390(6) Uani 1 1 d . . . . .
H38 H 0.3316 0.8691 0.4458 0.058 Uiso 1 1 calc R U . . .
H39 H 0.3040 0.9565 0.4012 0.058 Uiso 1 1 calc R U . . .
H40 H 0.3394 0.9986 0.4574 0.058 Uiso 1 1 calc R U . . .
C52 C 0.31291(7) 0.92466(19) 0.50764(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.3258 0.8518 0.5168 0.050 Uiso 1 1 calc R U . . .
H42 H 0.3337 0.9817 0.5263 0.050 Uiso 1 1 calc R U . . .
H43 H 0.2944 0.9285 0.5164 0.050 Uiso 1 1 calc R U . . .
C53 C 0.26929(7) 1.05752(18) 0.43688(9) 0.0322(5) Uani 1 1 d . . . . .
H44 H 0.2902 1.1140 0.4563 0.048 Uiso 1 1 calc R U . . .
H45 H 0.2543 1.0712 0.4005 0.048 Uiso 1 1 calc R U . . .
H46 H 0.2507 1.0605 0.4453 0.048 Uiso 1 1 calc R U . . .
C54 C 0.35776(6) 0.28588(18) 0.60943(8) 0.0238(4) Uani 1 1 d . . . . .
C55 C 0.39280(7) 0.3314(2) 0.65338(8) 0.0298(5) Uani 1 1 d . . . . .
C56 C 0.40131(7) 0.3093(2) 0.70020(9) 0.0397(6) Uani 1 1 d . . . . .
H47 H 0.4249 0.3402 0.7301 0.048 Uiso 1 1 calc R U . . .
C57 C 0.37621(8) 0.2432(2) 0.70423(9) 0.0431(6) Uani 1 1 d . . . . .
C58 C 0.34140(8) 0.2023(2) 0.66042(10) 0.0386(6) Uani 1 1 d . . . . .
H48 H 0.3236 0.1591 0.6627 0.046 Uiso 1 1 calc R U . . .
C59 C 0.33139(7) 0.22222(19) 0.61264(9) 0.0289(5) Uani 1 1 d . . . . .
C60 C 0.42079(8) 0.4042(2) 0.65085(10) 0.0422(6) Uani 1 1 d . . . . .
H49 H 0.4105 0.4112 0.6155 0.063 Uiso 1 1 calc R U . . .
H50 H 0.4222 0.4774 0.6644 0.063 Uiso 1 1 calc R U . . .
H51 H 0.4478 0.3713 0.6710 0.063 Uiso 1 1 calc R U . . .
C61 C 0.38697(11) 0.2176(4) 0.75565(11) 0.0712(11) Uani 1 1 d . . . . .
H52 H 0.4126 0.2535 0.7822 0.107 Uiso 1 1 calc R U . . .
H53 H 0.3656 0.2452 0.7569 0.107 Uiso 1 1 calc R U . . .
H54 H 0.3897 0.1376 0.7611 0.107 Uiso 1 1 calc R U . . .
C62 C 0.29277(8) 0.1756(2) 0.56626(10) 0.0381(6) Uani 1 1 d . . . . .
H55 H 0.2901 0.1967 0.5360 0.057 Uiso 1 1 calc R U . . .
H56 H 0.2932 0.0950 0.5688 0.057 Uiso 1 1 calc R U . . .
H57 H 0.2698 0.2048 0.5638 0.057 Uiso 1 1 calc R U . . .
C63 C 0.40694(10) 0.3950(3) 0.35774(15) 0.0624(9) Uani 1 1 d . . . . .
N5 N 0.40531(14) 0.4196(4) 0.32381(15) 0.1221(18) Uani 1 1 d . . . . .
C70 C 0.40870(14) 0.3689(4) 0.4009(2) 0.1037(18) Uani 1 1 d . . . . .
H58 H 0.4302 0.3147 0.4221 0.155 Uiso 1 1 calc R U . . .
H59 H 0.3827 0.3381 0.3895 0.155 Uiso 1 1 calc R U . . .
H60 H 0.4144 0.4361 0.4206 0.155 Uiso 1 1 calc R U . . .
C67 C 0.0325(3) 0.1556(7) -0.0366(5) 0.084(3) Uani 0.580(19) 1 d G U P A 1
H75 H 0.0144 0.2059 -0.0380 0.101 Uiso 0.580(19) 1 calc R U P A 1
C68 C 0.0631(3) 0.1947(7) -0.0378(5) 0.088(3) Uani 0.580(19) 1 d G U P A 1
H76 H 0.0659 0.2717 -0.0401 0.105 Uiso 0.580(19) 1 calc R U P A 1
C69 C 0.0895(2) 0.1210(11) -0.0358(3) 0.085(3) Uani 0.580(19) 1 d G U P A 1
H77 H 0.1104 0.1478 -0.0366 0.102 Uiso 0.580(19) 1 calc R U P A 1
C71 C 0.0853(3) 0.0083(10) -0.0325(3) 0.080(3) Uani 0.580(19) 1 d G U P A 1
H78 H 0.1034 -0.0420 -0.0311 0.097 Uiso 0.580(19) 1 calc R U P A 1
C72 C 0.0547(4) -0.0308(6) -0.0313(3) 0.091(3) Uani 0.580(19) 1 d G U P A 1
H79 H 0.0519 -0.1078 -0.0290 0.110 Uiso 0.580(19) 1 calc R U P A 1
C79 C 0.0283(3) 0.0429(8) -0.0333(4) 0.094(3) Uani 0.580(19) 1 d G U P A 1
H80 H 0.0074 0.0161 -0.0325 0.113 Uiso 0.580(19) 1 calc R U P A 1
C83 C 0.0723(5) -0.0101(9) -0.0294(5) 0.087(4) Uani 0.420(19) 1 d G U P A 2
H81 H 0.0759 -0.0879 -0.0273 0.105 Uiso 0.420(19) 1 calc R U P A 2
C78 C 0.0967(3) 0.0576(14) -0.0340(4) 0.080(4) Uani 0.420(19) 1 d G U P A 2
H82 H 0.1170 0.0261 -0.0350 0.096 Uiso 0.420(19) 1 calc R U P A 2
C81 C 0.0915(3) 0.1714(13) -0.0370(5) 0.085(4) Uani 0.420(19) 1 d G U P A 2
H83 H 0.1082 0.2177 -0.0401 0.102 Uiso 0.420(19) 1 calc R U P A 2
C82 C 0.0618(5) 0.2175(9) -0.0355(7) 0.084(4) Uani 0.420(19) 1 d G U P A 2
H84 H 0.0583 0.2953 -0.0376 0.101 Uiso 0.420(19) 1 calc R U P A 2
C80 C 0.0374(4) 0.1498(12) -0.0309(7) 0.088(5) Uani 0.420(19) 1 d G U P A 2
H85 H 0.0172 0.1812 -0.0299 0.105 Uiso 0.420(19) 1 calc R U P A 2
C73 C 0.0427(5) 0.0360(12) -0.0279(6) 0.101(4) Uani 0.420(19) 1 d G U P A 2
H86 H 0.0260 -0.0103 -0.0247 0.121 Uiso 0.420(19) 1 calc R U P A 2
C64 C 0.4725(2) -0.0748(4) 0.7324(5) 0.051(3) Uani 0.5 1 d G . P B -1
H61 H 0.4536 -0.1333 0.7208 0.061 Uiso 0.5 1 calc R U P B -1
C65 C 0.45954(19) 0.0342(5) 0.7247(3) 0.047(2) Uani 0.5 1 d G . P B -1
H70 H 0.4318 0.0502 0.7078 0.057 Uiso 0.5 1 calc R U P B -1
C66 C 0.48718(19) 0.1197(3) 0.7416(4) 0.039(3) Uani 0.5 1 d G . P B -1
H63 H 0.4783 0.1942 0.7363 0.047 Uiso 0.5 1 calc R U P B -1
C84 C 0.52777(19) 0.0963(4) 0.7663(5) 0.042(2) Uani 0.5 1 d G . P B -1
H64 H 0.5467 0.1547 0.7779 0.051 Uiso 0.5 1 calc R U P B -1
C85 C 0.5407(2) -0.0127(4) 0.7740(4) 0.049(3) Uani 0.5 1 d G . P B -1
H65 H 0.5685 -0.0287 0.7909 0.059 Uiso 0.5 1 calc R U P B -1
C86 C 0.5131(3) -0.0982(3) 0.7571(5) 0.053(4) Uani 0.5 1 d G . P B -1
H66 H 0.5219 -0.1727 0.7624 0.063 Uiso 0.5 1 calc R U P B -1
C77 C 0.0095(3) 0.0482(11) 0.6684(3) 0.067(3) Uani 0.5 1 d . U P C 1
H67 H -0.0148 0.0728 0.6355 0.101 Uiso 0.5 1 calc R U P C 1
H68 H 0.0332 0.0856 0.6754 0.101 Uiso 0.5 1 calc R U P C 1
H69 H 0.0071 0.0663 0.6951 0.101 Uiso 0.5 1 calc R U P C 1
C76 C 0.0133(3) -0.0516(12) 0.6675(4) 0.088(3) Uani 0.5 1 d . U P C 1
N7 N 0.0148(3) -0.1510(11) 0.6661(4) 0.138(4) Uani 0.5 1 d . U P C 1
N8 N 0.0062(3) 0.1120(6) 0.7402(3) 0.100(3) Uani 0.5 1 d . U P D 2
C87 C 0.0059(3) 0.0937(9) 0.7081(4) 0.093(3) Uani 0.5 1 d . U P D 2
C89 C 0.0070(8) 0.092(2) 0.6686(9) 0.222(12) Uani 0.5 1 d . U P D 2
H72 H -0.0082 0.1545 0.6462 0.333 Uiso 0.5 1 calc R U P D 2
H73 H -0.0051 0.0227 0.6496 0.333 Uiso 0.5 1 calc R U P D 2
H74 H 0.0351 0.0960 0.6812 0.333 Uiso 0.5 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.9100(16) . ?
Ni1 N2 1.9175(16) . ?
Ni1 N4 1.9203(16) . ?
Ni1 N1 1.9224(16) . ?
P1 O1 1.4933(14) . ?
P1 C27 1.784(2) . ?
P1 C22 1.787(2) . ?
P1 C20 1.7933(19) . ?
S1 C21 1.730(2) . ?
S1 C24 1.736(2) . ?
S2 C26 1.724(2) . ?
S2 C29 1.733(2) . ?
N1 C1 1.365(2) . ?
N1 C4 1.393(2) . ?
N2 C6 1.377(3) . ?
N2 C9 1.386(3) . ?
N3 C14 1.377(3) . ?
N3 C11 1.382(3) . ?
N4 C19 1.368(2) . ?
N4 C16 1.389(3) . ?
C1 C20 1.390(3) . ?
C1 C2 1.457(3) . ?
C2 C3 1.364(3) . ?
C2 C21 1.455(3) . ?
C3 C4 1.439(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.381(3) . ?
C5 C6 1.403(3) . ?
C5 C31 1.497(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.358(3) . ?
C7 H2 0.9500 . ?
C8 C9 1.435(3) . ?
C8 H71 0.9500 . ?
C9 C10 1.397(3) . ?
C10 C11 1.391(3) . ?
C10 C40 1.488(3) . ?
C11 C12 1.440(3) . ?
C12 C13 1.347(3) . ?
C12 H4 0.9500 . ?
C13 C14 1.435(3) . ?
C13 H5 0.9500 . ?
C14 C15 1.394(3) . ?
C15 C16 1.386(3) . ?
C15 C54 1.502(3) . ?
C16 C17 1.433(3) . ?
C17 C18 1.360(3) . ?
C17 H6 0.9500 . ?
C18 C26 1.447(3) . ?
C18 C19 1.452(3) . ?
C19 C20 1.386(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.424(3) . ?
C23 C24 1.360(3) . ?
C23 H7 0.9500 . ?
C24 C25 1.503(3) . ?
C25 H8 0.9800 . ?
C25 H9 0.9800 . ?
C25 H10 0.9800 . ?
C26 C27 1.381(3) . ?
C27 C28 1.431(3) . ?
C28 C29 1.356(3) . ?
C28 H11 0.9500 . ?
C29 C30 1.503(3) . ?
C30 H12 0.9800 . ?
C30 H13 0.9800 . ?
C30 H14 0.9800 . ?
C31 C36 1.402(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.510(3) . ?
C33 C34 1.383(3) . ?
C33 H15 0.9500 . ?
C34 C35 1.398(3) . ?
C34 C38 1.509(3) . ?
C35 C36 1.392(3) . ?
C35 H16 0.9500 . ?
C36 C39 1.511(3) . ?
C37 H17 0.9800 . ?
C37 H18 0.9800 . ?
C37 H19 0.9800 . ?
C38 H20 0.9800 . ?
C38 H21 0.9800 . ?
C38 H22 0.9800 . ?
C39 H23 0.9800 . ?
C39 H24 0.9800 . ?
C39 H25 0.9800 . ?
C40 C45 1.391(3) . ?
C40 C41 1.394(3) . ?
C41 C42 1.398(3) . ?
C41 H26 0.9500 . ?
C42 C43 1.397(3) . ?
C42 C46 1.536(3) . ?
C43 C44 1.400(3) . ?
C43 H27 0.9500 . ?
C44 C45 1.398(3) . ?
C44 C50 1.532(3) . ?
C45 H28 0.9500 . ?
C46 C47 1.531(3) . ?
C46 C48 1.535(3) . ?
C46 C49 1.544(3) . ?
C47 H29 0.9800 . ?
C47 H30 0.9800 . ?
C47 H31 0.9800 . ?
C48 H32 0.9800 . ?
C48 H33 0.9800 . ?
C48 H34 0.9800 . ?
C49 H35 0.9800 . ?
C49 H36 0.9800 . ?
C49 H37 0.9800 . ?
C50 C53 1.531(3) . ?
C50 C51 1.538(3) . ?
C50 C52 1.540(3) . ?
C51 H38 0.9800 . ?
C51 H39 0.9800 . ?
C51 H40 0.9800 . ?
C52 H41 0.9800 . ?
C52 H42 0.9800 . ?
C52 H43 0.9800 . ?
C53 H44 0.9800 . ?
C53 H45 0.9800 . ?
C53 H46 0.9800 . ?
C54 C55 1.403(3) . ?
C54 C59 1.404(3) . ?
C55 C56 1.398(3) . ?
C55 C60 1.510(4) . ?
C56 C57 1.391(4) . ?
C56 H47 0.9500 . ?
C57 C58 1.377(4) . ?
C57 C61 1.514(4) . ?
C58 C59 1.397(3) . ?
C58 H48 0.9500 . ?
C59 C62 1.503(3) . ?
C60 H49 0.9800 . ?
C60 H50 0.9800 . ?
C60 H51 0.9800 . ?
C61 H52 0.9800 . ?
C61 H53 0.9800 . ?
C61 H54 0.9800 . ?
C62 H55 0.9800 . ?
C62 H56 0.9800 . ?
C62 H57 0.9800 . ?
C63 N5 1.131(5) . ?
C63 C70 1.430(6) . ?
C70 H58 0.9800 . ?
C70 H59 0.9800 . ?
C70 H60 0.9800 . ?
C67 C68 1.3900 . ?
C67 C79 1.3900 . ?
C67 H75 0.9500 . ?
C68 C69 1.3900 . ?
C68 H76 0.9500 . ?
C69 C71 1.3900 . ?
C69 H77 0.9500 . ?
C71 C72 1.3900 . ?
C71 H78 0.9500 . ?
C72 C79 1.3900 . ?
C72 H79 0.9500 . ?
C79 H80 0.9500 . ?
C83 C78 1.3900 . ?
C83 C73 1.3900 . ?
C83 H81 0.9500 . ?
C78 C81 1.3900 . ?
C78 H82 0.9500 . ?
C81 C82 1.3900 . ?
C81 H83 0.9500 . ?
C82 C80 1.3900 . ?
C82 H84 0.9500 . ?
C80 C73 1.3900 . ?
C80 H85 0.9500 . ?
C73 H86 0.9500 . ?
C64 C65 1.3900 . ?
C64 C86 1.3900 . ?
C64 H61 0.9500 . ?
C65 C66 1.3900 . ?
C65 H70 0.9500 . ?
C66 C84 1.3900 . ?
C66 H63 0.9500 . ?
C84 C85 1.3900 . ?
C84 H64 0.9500 . ?
C85 C86 1.3900 . ?
C85 H65 0.9500 . ?
C86 H66 0.9500 . ?
C77 C76 1.223(17) . ?
C77 H67 0.9800 . ?
C77 H68 0.9800 . ?
C77 H69 0.9800 . ?
C76 N7 1.209(15) . ?
N8 N8 1.060(17) 2_556 ?
N8 C87 1.085(12) . ?
C87 C89 1.35(3) . ?
C89 H72 0.9800 . ?
C89 H73 0.9800 . ?
C89 H74 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
N3 Ni1 N2 90.51(7) . . ?
N3 Ni1 N4 89.01(7) . . ?
N2 Ni1 N4 178.79(7) . . ?
N3 Ni1 N1 179.24(7) . . ?
N2 Ni1 N1 89.97(7) . . ?
N4 Ni1 N1 90.50(7) . . ?
O1 P1 C27 113.10(9) . . ?
O1 P1 C22 112.21(8) . . ?
C27 P1 C22 111.38(10) . . ?
O1 P1 C20 113.15(9) . . ?
C27 P1 C20 104.00(9) . . ?
C22 P1 C20 102.23(9) . . ?
C21 S1 C24 92.49(10) . . ?
C26 S2 C29 92.10(10) . . ?
C1 N1 C4 105.32(15) . . ?
C1 N1 Ni1 126.99(13) . . ?
C4 N1 Ni1 127.33(13) . . ?
C6 N2 C9 105.59(16) . . ?
C6 N2 Ni1 127.21(13) . . ?
C9 N2 Ni1 127.11(13) . . ?
C14 N3 C11 105.64(16) . . ?
C14 N3 Ni1 127.60(13) . . ?
C11 N3 Ni1 126.76(13) . . ?
C19 N4 C16 105.16(16) . . ?
C19 N4 Ni1 126.58(13) . . ?
C16 N4 Ni1 128.20(13) . . ?
N1 C1 C20 124.99(17) . . ?
N1 C1 C2 111.15(16) . . ?
C20 C1 C2 123.23(17) . . ?
C3 C2 C21 132.26(18) . . ?
C3 C2 C1 105.84(17) . . ?
C21 C2 C1 121.16(17) . . ?
C2 C3 C4 107.45(17) . . ?
C2 C3 H1 126.3 . . ?
C4 C3 H1 126.3 . . ?
C5 C4 N1 124.48(17) . . ?
C5 C4 C3 125.13(18) . . ?
N1 C4 C3 110.12(16) . . ?
C4 C5 C6 121.11(18) . . ?
C4 C5 C31 119.92(17) . . ?
C6 C5 C31 118.80(17) . . ?
N2 C6 C5 125.91(18) . . ?
N2 C6 C7 110.22(17) . . ?
C5 C6 C7 123.60(18) . . ?
C8 C7 C6 107.19(18) . . ?
C8 C7 H2 126.4 . . ?
C6 C7 H2 126.4 . . ?
C7 C8 C9 106.94(18) . . ?
C7 C8 H71 126.5 . . ?
C9 C8 H71 126.5 . . ?
N2 C9 C10 124.32(18) . . ?
N2 C9 C8 109.94(17) . . ?
C10 C9 C8 125.55(18) . . ?
C11 C10 C9 121.77(18) . . ?
C11 C10 C40 117.62(17) . . ?
C9 C10 C40 120.56(18) . . ?
N3 C11 C10 125.21(18) . . ?
N3 C11 C12 109.88(17) . . ?
C10 C11 C12 124.28(18) . . ?
C13 C12 C11 106.96(18) . . ?
C13 C12 H4 126.5 . . ?
C11 C12 H4 126.5 . . ?
C12 C13 C14 107.46(18) . . ?
C12 C13 H5 126.3 . . ?
C14 C13 H5 126.3 . . ?
N3 C14 C15 125.91(17) . . ?
N3 C14 C13 110.00(18) . . ?
C15 C14 C13 123.75(18) . . ?
C16 C15 C14 120.45(18) . . ?
C16 C15 C54 119.04(18) . . ?
C14 C15 C54 120.27(17) . . ?
C15 C16 N4 124.18(18) . . ?
C15 C16 C17 124.94(18) . . ?
N4 C16 C17 110.50(17) . . ?
C18 C17 C16 107.17(18) . . ?
C18 C17 H6 126.4 . . ?
C16 C17 H6 126.4 . . ?
C17 C18 C26 131.45(19) . . ?
C17 C18 C19 106.19(17) . . ?
C26 C18 C19 122.12(17) . . ?
N4 C19 C20 125.18(18) . . ?
N4 C19 C18 110.82(16) . . ?
C20 C19 C18 123.02(18) . . ?
C19 C20 C1 121.12(17) . . ?
C19 C20 P1 120.41(15) . . ?
C1 C20 P1 118.36(14) . . ?
C22 C21 C2 125.63(18) . . ?
C22 C21 S1 110.16(15) . . ?
C2 C21 S1 123.88(15) . . ?
C21 C22 C23 113.36(18) . . ?
C21 C22 P1 118.55(15) . . ?
C23 C22 P1 127.80(15) . . ?
C24 C23 C22 113.06(18) . . ?
C24 C23 H7 123.5 . . ?
C22 C23 H7 123.5 . . ?
C23 C24 C25 127.10(19) . . ?
C23 C24 S1 110.93(15) . . ?
C25 C24 S1 121.97(16) . . ?
C24 C25 H8 109.5 . . ?
C24 C25 H9 109.5 . . ?
H8 C25 H9 109.5 . . ?
C24 C25 H10 109.5 . . ?
H8 C25 H10 109.5 . . ?
H9 C25 H10 109.5 . . ?
C27 C26 C18 126.11(18) . . ?
C27 C26 S2 110.76(15) . . ?
C18 C26 S2 123.13(15) . . ?
C26 C27 C28 112.86(18) . . ?
C26 C27 P1 119.72(15) . . ?
C28 C27 P1 126.97(15) . . ?
C29 C28 C27 112.58(19) . . ?
C29 C28 H11 123.7 . . ?
C27 C28 H11 123.7 . . ?
C28 C29 C30 127.7(2) . . ?
C28 C29 S2 111.69(16) . . ?
C30 C29 S2 120.66(18) . . ?
C29 C30 H12 109.5 . . ?
C29 C30 H13 109.5 . . ?
H12 C30 H13 109.5 . . ?
C29 C30 H14 109.5 . . ?
H12 C30 H14 109.5 . . ?
H13 C30 H14 109.5 . . ?
C36 C31 C32 120.29(18) . . ?
C36 C31 C5 119.13(17) . . ?
C32 C31 C5 120.57(18) . . ?
C33 C32 C31 118.66(19) . . ?
C33 C32 C37 120.08(19) . . ?
C31 C32 C37 121.25(19) . . ?
C34 C33 C32 122.28(19) . . ?
C34 C33 H15 118.9 . . ?
C32 C33 H15 118.9 . . ?
C33 C34 C35 118.11(19) . . ?
C33 C34 C38 121.1(2) . . ?
C35 C34 C38 120.8(2) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H16 119.2 . . ?
C34 C35 H16 119.2 . . ?
C35 C36 C31 118.95(18) . . ?
C35 C36 C39 120.03(19) . . ?
C31 C36 C39 121.01(18) . . ?
C32 C37 H17 109.5 . . ?
C32 C37 H18 109.5 . . ?
H17 C37 H18 109.5 . . ?
C32 C37 H19 109.5 . . ?
H17 C37 H19 109.5 . . ?
H18 C37 H19 109.5 . . ?
C34 C38 H20 109.5 . . ?
C34 C38 H21 109.5 . . ?
H20 C38 H21 109.5 . . ?
C34 C38 H22 109.5 . . ?
H20 C38 H22 109.5 . . ?
H21 C38 H22 109.5 . . ?
C36 C39 H23 109.5 . . ?
C36 C39 H24 109.5 . . ?
H23 C39 H24 109.5 . . ?
C36 C39 H25 109.5 . . ?
H23 C39 H25 109.5 . . ?
H24 C39 H25 109.5 . . ?
C45 C40 C41 119.22(18) . . ?
C45 C40 C10 118.27(17) . . ?
C41 C40 C10 122.51(18) . . ?
C40 C41 C42 120.95(19) . . ?
C40 C41 H26 119.5 . . ?
C42 C41 H26 119.5 . . ?
C43 C42 C41 118.15(18) . . ?
C43 C42 C46 122.19(18) . . ?
C41 C42 C46 119.57(18) . . ?
C42 C43 C44 122.44(19) . . ?
C42 C43 H27 118.8 . . ?
C44 C43 H27 118.8 . . ?
C45 C44 C43 117.38(18) . . ?
C45 C44 C50 118.80(18) . . ?
C43 C44 C50 123.82(18) . . ?
C40 C45 C44 121.76(18) . . ?
C40 C45 H28 119.1 . . ?
C44 C45 H28 119.1 . . ?
C47 C46 C48 107.4(2) . . ?
C47 C46 C42 111.18(18) . . ?
C48 C46 C42 112.17(19) . . ?
C47 C46 C49 109.2(2) . . ?
C48 C46 C49 108.5(2) . . ?
C42 C46 C49 108.31(18) . . ?
C46 C47 H29 109.5 . . ?
C46 C47 H30 109.5 . . ?
H29 C47 H30 109.5 . . ?
C46 C47 H31 109.5 . . ?
H29 C47 H31 109.5 . . ?
H30 C47 H31 109.5 . . ?
C46 C48 H32 109.5 . . ?
C46 C48 H33 109.5 . . ?
H32 C48 H33 109.5 . . ?
C46 C48 H34 109.5 . . ?
H32 C48 H34 109.5 . . ?
H33 C48 H34 109.5 . . ?
C46 C49 H35 109.5 . . ?
C46 C49 H36 109.5 . . ?
H35 C49 H36 109.5 . . ?
C46 C49 H37 109.5 . . ?
H35 C49 H37 109.5 . . ?
H36 C49 H37 109.5 . . ?
C53 C50 C44 112.92(18) . . ?
C53 C50 C51 108.39(19) . . ?
C44 C50 C51 109.15(17) . . ?
C53 C50 C52 108.49(18) . . ?
C44 C50 C52 109.01(17) . . ?
C51 C50 C52 108.82(19) . . ?
C50 C51 H38 109.5 . . ?
C50 C51 H39 109.5 . . ?
H38 C51 H39 109.5 . . ?
C50 C51 H40 109.5 . . ?
H38 C51 H40 109.5 . . ?
H39 C51 H40 109.5 . . ?
C50 C52 H41 109.5 . . ?
C50 C52 H42 109.5 . . ?
H41 C52 H42 109.5 . . ?
C50 C52 H43 109.5 . . ?
H41 C52 H43 109.5 . . ?
H42 C52 H43 109.5 . . ?
C50 C53 H44 109.5 . . ?
C50 C53 H45 109.5 . . ?
H44 C53 H45 109.5 . . ?
C50 C53 H46 109.5 . . ?
H44 C53 H46 109.5 . . ?
H45 C53 H46 109.5 . . ?
C55 C54 C59 120.3(2) . . ?
C55 C54 C15 120.66(19) . . ?
C59 C54 C15 119.04(19) . . ?
C56 C55 C54 118.6(2) . . ?
C56 C55 C60 120.0(2) . . ?
C54 C55 C60 121.5(2) . . ?
C57 C56 C55 121.8(2) . . ?
C57 C56 H47 119.1 . . ?
C55 C56 H47 119.1 . . ?
C58 C57 C56 118.4(2) . . ?
C58 C57 C61 120.9(3) . . ?
C56 C57 C61 120.6(3) . . ?
C57 C58 C59 122.0(2) . . ?
C57 C58 H48 119.0 . . ?
C59 C58 H48 119.0 . . ?
C58 C59 C54 118.8(2) . . ?
C58 C59 C62 119.3(2) . . ?
C54 C59 C62 121.9(2) . . ?
C55 C60 H49 109.5 . . ?
C55 C60 H50 109.5 . . ?
H49 C60 H50 109.5 . . ?
C55 C60 H51 109.5 . . ?
H49 C60 H51 109.5 . . ?
H50 C60 H51 109.5 . . ?
C57 C61 H52 109.5 . . ?
C57 C61 H53 109.5 . . ?
H52 C61 H53 109.5 . . ?
C57 C61 H54 109.5 . . ?
H52 C61 H54 109.5 . . ?
H53 C61 H54 109.5 . . ?
C59 C62 H55 109.5 . . ?
C59 C62 H56 109.5 . . ?
H55 C62 H56 109.5 . . ?
C59 C62 H57 109.5 . . ?
H55 C62 H57 109.5 . . ?
H56 C62 H57 109.5 . . ?
N5 C63 C70 177.4(4) . . ?
C63 C70 H58 109.5 . . ?
C63 C70 H59 109.5 . . ?
H58 C70 H59 109.5 . . ?
C63 C70 H60 109.5 . . ?
H58 C70 H60 109.5 . . ?
H59 C70 H60 109.5 . . ?
C68 C67 C79 120.0 . . ?
C68 C67 H75 120.0 . . ?
C79 C67 H75 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H76 120.0 . . ?
C67 C68 H76 120.0 . . ?
C71 C69 C68 120.0 . . ?
C71 C69 H77 120.0 . . ?
C68 C69 H77 120.0 . . ?
C69 C71 C72 120.0 . . ?
C69 C71 H78 120.0 . . ?
C72 C71 H78 120.0 . . ?
C79 C72 C71 120.0 . . ?
C79 C72 H79 120.0 . . ?
C71 C72 H79 120.0 . . ?
C72 C79 C67 120.0 . . ?
C72 C79 H80 120.0 . . ?
C67 C79 H80 120.0 . . ?
C78 C83 C73 120.0 . . ?
C78 C83 H81 120.0 . . ?
C73 C83 H81 120.0 . . ?
C83 C78 C81 120.0 . . ?
C83 C78 H82 120.0 . . ?
C81 C78 H82 120.0 . . ?
C78 C81 C82 120.0 . . ?
C78 C81 H83 120.0 . . ?
C82 C81 H83 120.0 . . ?
C80 C82 C81 120.0 . . ?
C80 C82 H84 120.0 . . ?
C81 C82 H84 120.0 . . ?
C73 C80 C82 120.0 . . ?
C73 C80 H85 120.0 . . ?
C82 C80 H85 120.0 . . ?
C80 C73 C83 120.0 . . ?
C80 C73 H86 120.0 . . ?
C83 C73 H86 120.0 . . ?
C65 C64 C86 120.0 . . ?
C65 C64 H61 120.0 . . ?
C86 C64 H61 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H70 120.0 . . ?
C64 C65 H70 120.0 . . ?
C65 C66 C84 120.0 . . ?
C65 C66 H63 120.0 . . ?
C84 C66 H63 120.0 . . ?
C85 C84 C66 120.0 . . ?
C85 C84 H64 120.0 . . ?
C66 C84 H64 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H65 120.0 . . ?
C86 C85 H65 120.0 . . ?
C85 C86 C64 120.0 . . ?
C85 C86 H66 120.0 . . ?
C64 C86 H66 120.0 . . ?
C76 C77 H67 109.5 . . ?
C76 C77 H68 109.5 . . ?
H67 C77 H68 109.5 . . ?
C76 C77 H69 109.5 . . ?
H67 C77 H69 109.5 . . ?
H68 C77 H69 109.5 . . ?
N7 C76 C77 175.7(12) . . ?
N8 N8 C87 153.8(15) 2_556 . ?
N8 C87 C89 169.1(16) . . ?
C87 C89 H72 109.5 . . ?
C87 C89 H73 109.5 . . ?
H72 C89 H73 109.5 . . ?
C87 C89 H74 109.5 . . ?
H72 C89 H74 109.5 . . ?
H73 C89 H74 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -173.92(18) . . . . ?
Ni1 N1 C1 C20 -0.4(3) . . . . ?
C4 N1 C1 C2 -2.8(2) . . . . ?
Ni1 N1 C1 C2 170.72(13) . . . . ?
N1 C1 C2 C3 1.0(2) . . . . ?
C20 C1 C2 C3 172.29(18) . . . . ?
N1 C1 C2 C21 -170.27(17) . . . . ?
C20 C1 C2 C21 1.0(3) . . . . ?
C21 C2 C3 C4 171.1(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 N1 C4 C5 -170.66(18) . . . . ?
Ni1 N1 C4 C5 15.8(3) . . . . ?
C1 N1 C4 C3 3.6(2) . . . . ?
Ni1 N1 C4 C3 -169.94(13) . . . . ?
C2 C3 C4 C5 171.14(19) . . . . ?
C2 C3 C4 N1 -3.0(2) . . . . ?
N1 C4 C5 C6 3.6(3) . . . . ?
C3 C4 C5 C6 -169.75(18) . . . . ?
N1 C4 C5 C31 178.87(17) . . . . ?
C3 C4 C5 C31 5.5(3) . . . . ?
C9 N2 C6 C5 173.64(18) . . . . ?
Ni1 N2 C6 C5 -3.0(3) . . . . ?
C9 N2 C6 C7 -0.6(2) . . . . ?
Ni1 N2 C6 C7 -177.18(13) . . . . ?
C4 C5 C6 N2 -10.2(3) . . . . ?
C31 C5 C6 N2 174.47(18) . . . . ?
C4 C5 C6 C7 163.23(19) . . . . ?
C31 C5 C6 C7 -12.1(3) . . . . ?
N2 C6 C7 C8 2.7(2) . . . . ?
C5 C6 C7 C8 -171.71(18) . . . . ?
C6 C7 C8 C9 -3.5(2) . . . . ?
C6 N2 C9 C10 173.59(18) . . . . ?
Ni1 N2 C9 C10 -9.8(3) . . . . ?
C6 N2 C9 C8 -1.6(2) . . . . ?
Ni1 N2 C9 C8 174.97(13) . . . . ?
C7 C8 C9 N2 3.3(2) . . . . ?
C7 C8 C9 C10 -171.83(19) . . . . ?
N2 C9 C10 C11 -8.0(3) . . . . ?
C8 C9 C10 C11 166.49(19) . . . . ?
N2 C9 C10 C40 174.30(17) . . . . ?
C8 C9 C10 C40 -11.2(3) . . . . ?
C14 N3 C11 C10 -169.88(18) . . . . ?
Ni1 N3 C11 C10 10.5(3) . . . . ?
C14 N3 C11 C12 1.2(2) . . . . ?
Ni1 N3 C11 C12 -178.43(13) . . . . ?
C9 C10 C11 N3 7.7(3) . . . . ?
C40 C10 C11 N3 -174.53(17) . . . . ?
C9 C10 C11 C12 -162.17(19) . . . . ?
C40 C10 C11 C12 15.6(3) . . . . ?
N3 C11 C12 C13 -2.4(2) . . . . ?
C10 C11 C12 C13 168.81(19) . . . . ?
C11 C12 C13 C14 2.5(2) . . . . ?
C11 N3 C14 C15 -173.18(19) . . . . ?
Ni1 N3 C14 C15 6.5(3) . . . . ?
C11 N3 C14 C13 0.3(2) . . . . ?
Ni1 N3 C14 C13 179.98(13) . . . . ?
C12 C13 C14 N3 -1.8(2) . . . . ?
C12 C13 C14 C15 171.82(19) . . . . ?
N3 C14 C15 C16 11.3(3) . . . . ?
C13 C14 C15 C16 -161.36(19) . . . . ?
N3 C14 C15 C54 -174.34(18) . . . . ?
C13 C14 C15 C54 13.0(3) . . . . ?
C14 C15 C16 N4 -8.5(3) . . . . ?
C54 C15 C16 N4 177.11(18) . . . . ?
C14 C15 C16 C17 163.8(2) . . . . ?
C54 C15 C16 C17 -10.7(3) . . . . ?
C19 N4 C16 C15 170.75(19) . . . . ?
Ni1 N4 C16 C15 -11.9(3) . . . . ?
C19 N4 C16 C17 -2.4(2) . . . . ?
Ni1 N4 C16 C17 174.88(14) . . . . ?
C15 C16 C17 C18 -169.1(2) . . . . ?
N4 C16 C17 C18 4.0(2) . . . . ?
C16 C17 C18 C26 -178.2(2) . . . . ?
C16 C17 C18 C19 -3.8(2) . . . . ?
C16 N4 C19 C20 169.02(19) . . . . ?
Ni1 N4 C19 C20 -8.4(3) . . . . ?
C16 N4 C19 C18 0.1(2) . . . . ?
Ni1 N4 C19 C18 -177.32(13) . . . . ?
C17 C18 C19 N4 2.4(2) . . . . ?
C26 C18 C19 N4 177.46(18) . . . . ?
C17 C18 C19 C20 -166.83(19) . . . . ?
C26 C18 C19 C20 8.2(3) . . . . ?
N4 C19 C20 C1 -13.4(3) . . . . ?
C18 C19 C20 C1 154.25(19) . . . . ?
N4 C19 C20 P1 170.40(15) . . . . ?
C18 C19 C20 P1 -21.9(3) . . . . ?
N1 C1 C20 C19 18.0(3) . . . . ?
C2 C1 C20 C19 -152.10(19) . . . . ?
N1 C1 C20 P1 -165.79(15) . . . . ?
C2 C1 C20 P1 24.2(3) . . . . ?
O1 P1 C20 C19 -98.92(17) . . . . ?
C27 P1 C20 C19 24.19(18) . . . . ?
C22 P1 C20 C19 140.20(16) . . . . ?
O1 P1 C20 C1 84.80(17) . . . . ?
C27 P1 C20 C1 -152.09(16) . . . . ?
C22 P1 C20 C1 -36.08(17) . . . . ?
C3 C2 C21 C22 -176.9(2) . . . . ?
C1 C2 C21 C22 -8.3(3) . . . . ?
C3 C2 C21 S1 -4.1(3) . . . . ?
C1 C2 C21 S1 164.53(15) . . . . ?
C24 S1 C21 C22 -0.70(16) . . . . ?
C24 S1 C21 C2 -174.50(17) . . . . ?
C2 C21 C22 C23 174.60(18) . . . . ?
S1 C21 C22 C23 0.9(2) . . . . ?
C2 C21 C22 P1 -11.2(3) . . . . ?
S1 C21 C22 P1 175.17(10) . . . . ?
O1 P1 C22 C21 -91.90(16) . . . . ?
C27 P1 C22 C21 140.16(15) . . . . ?
C20 P1 C22 C21 29.63(17) . . . . ?
O1 P1 C22 C23 81.41(19) . . . . ?
C27 P1 C22 C23 -46.5(2) . . . . ?
C20 P1 C22 C23 -157.06(17) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
P1 C22 C23 C24 -174.33(16) . . . . ?
C22 C23 C24 C25 179.5(2) . . . . ?
C22 C23 C24 S1 0.2(2) . . . . ?
C21 S1 C24 C23 0.30(17) . . . . ?
C21 S1 C24 C25 -179.04(19) . . . . ?
C17 C18 C26 C27 173.6(2) . . . . ?
C19 C18 C26 C27 -0.1(3) . . . . ?
C17 C18 C26 S2 -6.6(3) . . . . ?
C19 C18 C26 S2 179.73(16) . . . . ?
C29 S2 C26 C27 -0.01(18) . . . . ?
C29 S2 C26 C18 -179.9(2) . . . . ?
C18 C26 C27 C28 179.8(2) . . . . ?
S2 C26 C27 C28 0.0(2) . . . . ?
C18 C26 C27 P1 7.0(3) . . . . ?
S2 C26 C27 P1 -172.83(11) . . . . ?
O1 P1 C27 C26 106.38(17) . . . . ?
C22 P1 C27 C26 -126.16(17) . . . . ?
C20 P1 C27 C26 -16.76(19) . . . . ?
O1 P1 C27 C28 -65.4(2) . . . . ?
C22 P1 C27 C28 62.1(2) . . . . ?
C20 P1 C27 C28 171.51(18) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
P1 C27 C28 C29 172.21(18) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C27 C28 C29 S2 0.0(3) . . . . ?
C26 S2 C29 C28 0.0(2) . . . . ?
C26 S2 C29 C30 179.4(2) . . . . ?
C4 C5 C31 C36 95.8(2) . . . . ?
C6 C5 C31 C36 -88.9(2) . . . . ?
C4 C5 C31 C32 -84.7(2) . . . . ?
C6 C5 C31 C32 90.6(2) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C5 C31 C32 C33 -178.65(18) . . . . ?
C36 C31 C32 C37 -179.03(19) . . . . ?
C5 C31 C32 C37 1.4(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C37 C32 C33 C34 179.4(2) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C32 C33 C34 C38 178.9(2) . . . . ?
C33 C34 C35 C36 1.6(3) . . . . ?
C38 C34 C35 C36 -178.0(2) . . . . ?
C34 C35 C36 C31 -1.2(3) . . . . ?
C34 C35 C36 C39 179.73(19) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C5 C31 C36 C35 179.50(18) . . . . ?
C32 C31 C36 C39 179.00(19) . . . . ?
C5 C31 C36 C39 -1.5(3) . . . . ?
C11 C10 C40 C45 61.0(2) . . . . ?
C9 C10 C40 C45 -121.2(2) . . . . ?
C11 C10 C40 C41 -118.4(2) . . . . ?
C9 C10 C40 C41 59.3(3) . . . . ?
C45 C40 C41 C42 3.1(3) . . . . ?
C10 C40 C41 C42 -177.45(18) . . . . ?
C40 C41 C42 C43 -1.1(3) . . . . ?
C40 C41 C42 C46 -177.78(18) . . . . ?
C41 C42 C43 C44 -2.0(3) . . . . ?
C46 C42 C43 C44 174.68(19) . . . . ?
C42 C43 C44 C45 2.8(3) . . . . ?
C42 C43 C44 C50 -177.35(18) . . . . ?
C41 C40 C45 C44 -2.2(3) . . . . ?
C10 C40 C45 C44 178.30(18) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C50 C44 C45 C40 179.47(18) . . . . ?
C43 C42 C46 C47 141.0(2) . . . . ?
C41 C42 C46 C47 -42.5(3) . . . . ?
C43 C42 C46 C48 20.6(3) . . . . ?
C41 C42 C46 C48 -162.8(2) . . . . ?
C43 C42 C46 C49 -99.0(2) . . . . ?
C41 C42 C46 C49 77.5(2) . . . . ?
C45 C44 C50 C53 177.40(18) . . . . ?
C43 C44 C50 C53 -2.5(3) . . . . ?
C45 C44 C50 C51 56.8(3) . . . . ?
C43 C44 C50 C51 -123.1(2) . . . . ?
C45 C44 C50 C52 -62.0(2) . . . . ?
C43 C44 C50 C52 118.2(2) . . . . ?
C16 C15 C54 C55 77.4(3) . . . . ?
C14 C15 C54 C55 -97.1(2) . . . . ?
C16 C15 C54 C59 -100.7(2) . . . . ?
C14 C15 C54 C59 84.9(3) . . . . ?
C59 C54 C55 C56 1.9(3) . . . . ?
C15 C54 C55 C56 -176.1(2) . . . . ?
C59 C54 C55 C60 -177.4(2) . . . . ?
C15 C54 C55 C60 4.6(3) . . . . ?
C54 C55 C56 C57 0.4(4) . . . . ?
C60 C55 C56 C57 179.6(2) . . . . ?
C55 C56 C57 C58 -2.3(4) . . . . ?
C55 C56 C57 C61 178.0(3) . . . . ?
C56 C57 C58 C59 2.1(4) . . . . ?
C61 C57 C58 C59 -178.2(3) . . . . ?
C57 C58 C59 C54 0.1(4) . . . . ?
C57 C58 C59 C62 -179.6(2) . . . . ?
C55 C54 C59 C58 -2.1(3) . . . . ?
C15 C54 C59 C58 176.0(2) . . . . ?
C55 C54 C59 C62 177.6(2) . . . . ?
C15 C54 C59 C62 -4.3(3) . . . . ?
C79 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C71 0.0 . . . . ?
C68 C69 C71 C72 0.0 . . . . ?
C69 C71 C72 C79 0.0 . . . . ?
C71 C72 C79 C67 0.0 . . . . ?
C68 C67 C79 C72 0.0 . . . . ?
C73 C83 C78 C81 0.0 . . . . ?
C83 C78 C81 C82 0.0 . . . . ?
C78 C81 C82 C80 0.0 . . . . ?
C81 C82 C80 C73 0.0 . . . . ?
C82 C80 C73 C83 0.0 . . . . ?
C78 C83 C73 C80 0.0 . . . . ?
C86 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C84 0.0 . . . . ?
C65 C66 C84 C85 0.0 . . . . ?
C66 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C64 0.0 . . . . ?
C65 C64 C86 C85 0.0 . . . . ?
N8 N8 C87 C89 126(8) 2_556 . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_0422kf2
_database_code_depnum_ccdc_archive 'CCDC 1572124'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H57 N4 Ni O5 P S2, 0.5(C6 H14), C6, 0.5(C4 H8 O)'
_chemical_formula_sum            'C73 H68 N4 Ni O5.50 P S2'
_chemical_formula_weight         1243.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.316(5)
_cell_length_b                   16.521(2)
_cell_length_c                   32.462(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.086(5)
_cell_angle_gamma                90
_cell_volume                     14351(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4691
_cell_measurement_theta_min      31.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             5224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            47623
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         6.617
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12952
_reflns_number_gt                9836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1635P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12952
_refine_ls_number_parameters     834
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37240(2) 0.31619(2) 0.59679(2) 0.03615(16) Uani 1 1 d . . . . .
N1 N 0.39113(8) 0.31468(11) 0.54491(7) 0.0366(5) Uani 1 1 d . . . . .
N2 N 0.37165(8) 0.43252(13) 0.59574(7) 0.0399(5) Uani 1 1 d . . . . .
N3 N 0.35446(8) 0.31635(12) 0.64878(7) 0.0405(5) Uani 1 1 d . . . . .
N4 N 0.37082(8) 0.19973(13) 0.59694(7) 0.0394(5) Uani 1 1 d . . . . .
P1 P 0.44716(3) 0.09883(4) 0.52403(2) 0.04006(19) Uani 1 1 d . . . . .
S1 S 0.43997(3) 0.23496(4) 0.41112(2) 0.0482(2) Uani 1 1 d . . . . .
S2 S 0.37599(4) -0.10184(4) 0.56166(3) 0.0669(3) Uani 1 1 d . . . . .
O1 O 0.50132(7) 0.09211(11) 0.54837(6) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.48294(9) 0.28634(14) 0.42018(7) 0.0609(6) Uani 1 1 d . . . . .
O3 O 0.39525(9) 0.25926(13) 0.37810(6) 0.0604(6) Uani 1 1 d . . . . .
O4 O 0.32268(12) -0.11262(16) 0.54570(12) 0.0991(10) Uani 1 1 d . . . . .
O5 O 0.40318(13) -0.13092(14) 0.60486(9) 0.0905(9) Uani 1 1 d . . . . .
C1 C 0.40851(9) 0.25110(15) 0.52802(8) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.41537(9) 0.27171(15) 0.48718(8) 0.0364(5) Uani 1 1 d . . . . .
C3 C 0.40155(10) 0.35075(15) 0.47928(8) 0.0384(5) Uani 1 1 d . . . . .
H1 H 0.4014 0.3818 0.4546 0.046 Uiso 1 1 calc R U . . .
C4 C 0.38718(9) 0.37785(15) 0.51547(8) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.37565(10) 0.45704(15) 0.52179(9) 0.0419(6) Uani 1 1 d . . . . .
C6 C 0.37064(10) 0.48205(15) 0.56124(9) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.37001(12) 0.56556(17) 0.57346(10) 0.0534(7) Uani 1 1 d . . . . .
H2 H 0.3680 0.6112 0.5552 0.064 Uiso 1 1 calc R U . . .
C8 C 0.37287(12) 0.56689(17) 0.61562(10) 0.0528(7) Uani 1 1 d . . . . .
H3 H 0.3748 0.6137 0.6331 0.063 Uiso 1 1 calc R U . . .
C9 C 0.37245(10) 0.48434(16) 0.62919(9) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.36991(10) 0.45970(16) 0.67000(9) 0.0441(6) Uani 1 1 d . . . . .
C11 C 0.35921(10) 0.37997(17) 0.67734(9) 0.0445(6) Uani 1 1 d . . . . .
C12 C 0.34309(11) 0.35529(18) 0.71283(10) 0.0528(7) Uani 1 1 d . . . . .
H4 H 0.3438 0.3874 0.7373 0.063 Uiso 1 1 calc R U . . .
C13 C 0.32660(12) 0.27808(18) 0.70528(10) 0.0527(7) Uani 1 1 d . . . . .
H5 H 0.3124 0.2462 0.7226 0.063 Uiso 1 1 calc R U . . .
C14 C 0.33497(10) 0.25412(16) 0.66555(9) 0.0439(6) Uani 1 1 d . . . . .
C15 C 0.32681(10) 0.17475(16) 0.64964(9) 0.0436(6) Uani 1 1 d . . . . .
C16 C 0.34669(10) 0.14994(16) 0.61790(9) 0.0426(6) Uani 1 1 d . . . . .
C17 C 0.34971(11) 0.06736(16) 0.60627(9) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.3348 0.0222 0.6154 0.058 Uiso 1 1 calc R U . . .
C18 C 0.37811(11) 0.06569(16) 0.57948(9) 0.0452(6) Uani 1 1 d . . . . .
C19 C 0.39061(10) 0.14878(15) 0.57402(8) 0.0397(6) Uani 1 1 d . . . . .
C20 C 0.41356(10) 0.17231(15) 0.54389(8) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.42938(10) 0.21169(16) 0.46101(8) 0.0392(6) Uani 1 1 d . . . . .
C22 C 0.43904(10) 0.13290(16) 0.46970(8) 0.0422(6) Uani 1 1 d . . . . .
C23 C 0.45337(12) 0.08828(18) 0.43618(9) 0.0505(7) Uani 1 1 d . . . . .
H7 H 0.4605 0.0319 0.4382 0.061 Uiso 1 1 calc R U . . .
C24 C 0.45549(13) 0.13348(19) 0.40281(9) 0.0553(8) Uani 1 1 d . . . . .
C25 C 0.46908(18) 0.1142(2) 0.36319(11) 0.0801(12) Uani 1 1 d . . . . .
H8 H 0.4664 0.1632 0.3456 0.120 Uiso 1 1 calc R U . . .
H9 H 0.5035 0.0939 0.3720 0.120 Uiso 1 1 calc R U . . .
H10 H 0.4463 0.0728 0.3460 0.120 Uiso 1 1 calc R U . . .
C26 C 0.39146(12) 0.00056(16) 0.55600(10) 0.0481(7) Uani 1 1 d . . . . .
C27 C 0.41645(11) 0.00534(16) 0.52738(9) 0.0458(6) Uani 1 1 d . . . . .
C28 C 0.42347(12) -0.07382(17) 0.50867(10) 0.0513(7) Uani 1 1 d . . . . .
H11 H 0.4404 -0.0794 0.4879 0.062 Uiso 1 1 calc R U . . .
C29 C 0.40426(14) -0.13581(18) 0.52330(12) 0.0640(9) Uani 1 1 d . . . . .
C30 C 0.40382(18) -0.2258(2) 0.51385(16) 0.0874(13) Uani 1 1 d . . . . .
H12 H 0.3859 -0.2545 0.5307 0.131 Uiso 1 1 calc R U . . .
H13 H 0.3870 -0.2352 0.4827 0.131 Uiso 1 1 calc R U . . .
H14 H 0.4382 -0.2458 0.5221 0.131 Uiso 1 1 calc R U . . .
C40 C 0.37523(11) 0.52031(17) 0.70546(10) 0.0480(7) Uani 1 1 d . . . . .
C41 C 0.41315(11) 0.50689(18) 0.74560(10) 0.0498(7) Uani 1 1 d . . . . .
H15 H 0.4350 0.4620 0.7487 0.060 Uiso 1 1 calc R U . . .
C42 C 0.41894(11) 0.55792(18) 0.78031(9) 0.0488(7) Uani 1 1 d . . . . .
C43 C 0.38659(12) 0.62473(18) 0.77406(10) 0.0505(7) Uani 1 1 d . . . . .
H16 H 0.3906 0.6607 0.7978 0.061 Uiso 1 1 calc R U . . .
C44 C 0.34944(12) 0.64061(18) 0.73526(10) 0.0518(7) Uani 1 1 d . . . . .
C45 C 0.34385(12) 0.58575(17) 0.70071(10) 0.0504(7) Uani 1 1 d . . . . .
H17 H 0.3180 0.5941 0.6737 0.060 Uiso 1 1 calc R U . . .
C46 C 0.31399(14) 0.7140(2) 0.72785(10) 0.0613(8) Uani 1 1 d . . . . .
C47 C 0.26006(14) 0.6845(2) 0.71691(13) 0.0741(10) Uani 1 1 d . . . . .
H18 H 0.2569 0.6519 0.7411 0.111 Uiso 1 1 calc R U . . .
H19 H 0.2376 0.7312 0.7122 0.111 Uiso 1 1 calc R U . . .
H20 H 0.2511 0.6515 0.6904 0.111 Uiso 1 1 calc R U . . .
C48 C 0.31898(18) 0.7645(2) 0.69036(13) 0.0770(11) Uani 1 1 d . . . . .
H21 H 0.3536 0.7833 0.6974 0.115 Uiso 1 1 calc R U . . .
H22 H 0.3101 0.7316 0.6638 0.115 Uiso 1 1 calc R U . . .
H23 H 0.2966 0.8113 0.6856 0.115 Uiso 1 1 calc R U . . .
C49 C 0.3264(2) 0.7671(2) 0.76916(13) 0.0874(14) Uani 1 1 d . . . . .
H24 H 0.3233 0.7347 0.7934 0.131 Uiso 1 1 calc R U . . .
H25 H 0.3607 0.7874 0.7766 0.067(11) Uiso 1 1 calc R . . . .
H26 H 0.3032 0.8129 0.7637 0.100 Uiso 1 1 calc R U . . .
C50 C 0.45929(12) 0.5443(2) 0.82522(10) 0.0559(7) Uani 1 1 d . . . . .
C51 C 0.49480(13) 0.6166(2) 0.83482(11) 0.0650(9) Uani 1 1 d . . . . .
H27 H 0.4758 0.6665 0.8341 0.098 Uiso 1 1 calc R U . . .
H28 H 0.5198 0.6103 0.8638 0.098 Uiso 1 1 calc R U . . .
H29 H 0.5116 0.6195 0.8128 0.098 Uiso 1 1 calc R U . . .
C52 C 0.43357(13) 0.5379(2) 0.85960(10) 0.0579(8) Uani 1 1 d . . . . .
H30 H 0.4141 0.5871 0.8591 0.087 Uiso 1 1 calc R U . . .
H31 H 0.4113 0.4909 0.8534 0.087 Uiso 1 1 calc R U . . .
H32 H 0.4588 0.5317 0.8884 0.087 Uiso 1 1 calc R U . . .
C53 C 0.48930(13) 0.4674(2) 0.82653(12) 0.0681(9) Uani 1 1 d . . . . .
H33 H 0.5061 0.4707 0.8045 0.102 Uiso 1 1 calc R U . . .
H34 H 0.5143 0.4614 0.8555 0.102 Uiso 1 1 calc R U . . .
H35 H 0.4668 0.4206 0.8204 0.102 Uiso 1 1 calc R U . . .
C54 C 0.29932(11) 0.11649(17) 0.66837(9) 0.0475(7) Uani 1 1 d . . . . .
C55 C 0.32469(13) 0.0600(2) 0.69915(12) 0.0636(9) Uani 1 1 d . . . . .
C56 C 0.29625(17) 0.0071(2) 0.71563(15) 0.0797(12) Uani 1 1 d . . . . .
H36 H 0.3132 -0.0326 0.7364 0.096 Uiso 1 1 calc R U . . .
C57 C 0.24557(16) 0.0107(2) 0.70310(14) 0.0730(10) Uani 1 1 d . . . . .
C58 C 0.22130(14) 0.0667(2) 0.67225(13) 0.0692(10) Uani 1 1 d . . . . .
H37 H 0.1858 0.0687 0.6628 0.083 Uiso 1 1 calc R U . . .
C59 C 0.24700(12) 0.1211(2) 0.65424(11) 0.0574(8) Uani 1 1 d . . . . .
C60 C 0.38052(16) 0.0516(3) 0.71423(17) 0.0961(14) Uani 1 1 d . . . . .
H38 H 0.3907 0.0083 0.7360 0.144 Uiso 1 1 calc R U . . .
H39 H 0.3914 0.0384 0.6893 0.144 Uiso 1 1 calc R U . . .
H40 H 0.3959 0.1027 0.7273 0.144 Uiso 1 1 calc R U . . .
C61 C 0.21568(19) -0.0446(3) 0.72242(18) 0.0993(15) Uani 1 1 d . . . . .
H41 H 0.1800 -0.0327 0.7092 0.149 Uiso 1 1 calc R U . . .
H42 H 0.2220 -0.1011 0.7166 0.149 Uiso 1 1 calc R U . . .
H43 H 0.2257 -0.0359 0.7540 0.149 Uiso 1 1 calc R U . . .
C62 C 0.21878(13) 0.1825(3) 0.62171(13) 0.0748(10) Uani 1 1 d . . . . .
H44 H 0.2423 0.2155 0.6125 0.112 Uiso 1 1 calc R U . . .
H45 H 0.1958 0.1549 0.5963 0.112 Uiso 1 1 calc R U . . .
H46 H 0.1998 0.2175 0.6350 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3639(4) 0.5142(7) 0.4881(3) 0.053(3) Uani 0.375(12) 1 d G U P A 1
C64 C 0.3166(4) 0.5229(6) 0.4575(4) 0.062(4) Uani 0.375(12) 1 d G U P A 1
C65 C 0.3092(5) 0.5749(6) 0.4224(4) 0.100(5) Uani 0.375(12) 1 d G U P A 1
H47 H 0.2768 0.5809 0.4015 0.120 Uiso 0.375(12) 1 calc R U P A 1
C66 C 0.3492(6) 0.6183(5) 0.4177(3) 0.088(5) Uani 0.375(12) 1 d G U P A 1
C67 C 0.3966(5) 0.6096(6) 0.4482(3) 0.068(3) Uani 0.375(12) 1 d G U P A 1
H48 H 0.4239 0.6393 0.4451 0.082 Uiso 0.375(12) 1 calc R U P A 1
C68 C 0.4039(4) 0.5576(7) 0.4834(3) 0.059(3) Uani 0.375(12) 1 d G U P A 1
C69 C 0.2731(6) 0.4773(9) 0.4613(7) 0.098(6) Uani 0.375(12) 1 d . U P A 1
H49 H 0.2837 0.4433 0.4874 0.147 Uiso 0.375(12) 1 calc R U P A 1
H50 H 0.2474 0.5154 0.4634 0.147 Uiso 0.375(12) 1 calc R U P A 1
H51 H 0.2592 0.4431 0.4355 0.147 Uiso 0.375(12) 1 calc R U P A 1
C70 C 0.3332(12) 0.6715(11) 0.3783(5) 0.158(9) Uani 0.375(12) 1 d . U P A 1
H52 H 0.2973 0.6644 0.3631 0.237 Uiso 0.375(12) 1 calc R U P A 1
H53 H 0.3399 0.7282 0.3872 0.237 Uiso 0.375(12) 1 calc R U P A 1
H54 H 0.3518 0.6568 0.3587 0.237 Uiso 0.375(12) 1 calc R U P A 1
C71 C 0.4583(5) 0.5536(6) 0.5231(5) 0.077(4) Uani 0.625(12) 1 d . U P A 1
H66 H 0.4564 0.5138 0.5449 0.116 Uiso 0.625(12) 1 calc R U P A 1
H67 H 0.4845 0.5378 0.5111 0.116 Uiso 0.625(12) 1 calc R U P A 1
H68 H 0.4660 0.6070 0.5369 0.116 Uiso 0.625(12) 1 calc R U P A 1
C101 C 0.3786(2) 0.5200(4) 0.48709(16) 0.0446(17) Uani 0.625(12) 1 d G U P A 2
C102 C 0.3364(2) 0.5363(3) 0.45141(16) 0.0550(18) Uani 0.625(12) 1 d G U P A 2
C103 C 0.3397(3) 0.5890(3) 0.41909(15) 0.078(3) Uani 0.625(12) 1 d G U P A 2
H58 H 0.3109 0.6001 0.3947 0.093 Uiso 0.625(12) 1 calc R U P A 2
C104 C 0.3850(4) 0.6256(3) 0.4224(2) 0.079(2) Uani 0.625(12) 1 d G U P A 2
C105 C 0.4271(3) 0.6093(3) 0.4581(2) 0.070(2) Uani 0.625(12) 1 d G U P A 2
H59 H 0.4581 0.6343 0.4604 0.084 Uiso 0.625(12) 1 calc R U P A 2
C106 C 0.4239(2) 0.5565(4) 0.4904(2) 0.059(2) Uani 0.625(12) 1 d G U P A 2
C107 C 0.2879(4) 0.5005(6) 0.4482(3) 0.070(2) Uani 0.625(12) 1 d . U P A 2
H60 H 0.2626 0.5184 0.4211 0.105 Uiso 0.625(12) 1 calc R U P A 2
H61 H 0.2905 0.4413 0.4482 0.105 Uiso 0.625(12) 1 calc R U P A 2
H62 H 0.2782 0.5178 0.4732 0.105 Uiso 0.625(12) 1 calc R U P A 2
C108 C 0.3858(6) 0.6832(5) 0.3854(3) 0.129(5) Uani 0.625(12) 1 d . U P A 2
H63 H 0.3524 0.6860 0.3636 0.193 Uiso 0.625(12) 1 calc R U P A 2
H64 H 0.3961 0.7373 0.3973 0.193 Uiso 0.625(12) 1 calc R U P A 2
H65 H 0.4096 0.6629 0.3716 0.193 Uiso 0.625(12) 1 calc R U P A 2
C109 C 0.4744(8) 0.5329(15) 0.5310(8) 0.085(7) Uani 0.375(12) 1 d . U P A 2
H55 H 0.4656 0.4954 0.5507 0.128 Uiso 0.375(12) 1 calc R U P A 2
H56 H 0.4987 0.5072 0.5195 0.128 Uiso 0.375(12) 1 calc R U P A 2
H57 H 0.4890 0.5821 0.5469 0.128 Uiso 0.375(12) 1 calc R U P A 2
C110 C 0.4727(2) 0.2148(4) 0.2394(3) 0.139(2) Uani 1 1 d . U . . .
H69 H 0.4567 0.2550 0.2532 0.166 Uiso 1 1 calc R U . . .
H70 H 0.4640 0.2282 0.2080 0.166 Uiso 1 1 calc R U . . .
C111 C 0.4569(2) 0.1357(4) 0.2448(3) 0.158(3) Uani 1 1 d . U . . .
H71 H 0.4286 0.1193 0.2191 0.190 Uiso 1 1 calc R U . . .
H72 H 0.4463 0.1328 0.2710 0.190 Uiso 1 1 calc R U . . .
O6 O 0.5000 0.0832(6) 0.2500 0.250(5) Uani 1 2 d S TU P . .
C113 C 0.2358(4) 0.7240(7) 0.0083(4) 0.184(4) Uani 1 1 d . U . . .
H73 H 0.2149 0.7618 0.0186 0.221 Uiso 1 1 calc R U . . .
H74 H 0.2125 0.6990 -0.0184 0.221 Uiso 1 1 calc R U . . .
C115 C 0.2128(5) 0.6079(11) 0.0543(5) 0.291(7) Uani 1 1 d . U . . .
H75 H 0.2351 0.5719 0.0760 0.436 Uiso 1 1 calc R U . . .
H76 H 0.1926 0.6395 0.0680 0.436 Uiso 1 1 calc R U . . .
H77 H 0.1907 0.5756 0.0304 0.436 Uiso 1 1 calc R U . . .
C114 C 0.2441(4) 0.6660(8) 0.0363(4) 0.194(4) Uani 1 1 d . U . . .
H78 H 0.2671 0.6912 0.0630 0.232 Uiso 1 1 calc R U . . .
H79 H 0.2653 0.6285 0.0261 0.232 Uiso 1 1 calc R U . . .
C116 C 0.2437(9) 0.3654(15) 0.0991(7) 0.219(9) Uiso 0.5 1 d D . P . .
C117 C 0.2240(16) 0.2965(19) 0.0820(9) 0.39(2) Uiso 0.5 1 d D . P . .
C118 C 0.2372(6) 0.2402(10) 0.0589(5) 0.153(5) Uiso 0.5 1 d D . P . .
C119 C 0.2183(12) 0.2168(17) 0.0171(7) 0.323(17) Uiso 0.5 1 d D . P . .
C120 C 0.2353(5) 0.2196(9) -0.0149(4) 0.133(4) Uiso 0.5 1 d D . P . .
C121 C 0.2396(6) 0.2007(10) -0.0498(5) 0.144(5) Uiso 0.5 1 d D . P . .
C123 C 0.1345(9) 0.4325(16) 0.1461(8) 0.235(10) Uiso 0.5 1 d D . P . .
C124 C 0.1062(8) 0.3861(14) 0.1648(8) 0.215(8) Uiso 0.5 1 d D . P . .
C125 C 0.0584(8) 0.3690(14) 0.1652(7) 0.215(8) Uiso 0.5 1 d D . P . .
C126 C 0.0306(15) 0.305(2) 0.1752(13) 0.50(3) Uiso 0.5 1 d D . P . .
C127 C -0.0053(9) 0.2918(19) 0.1966(10) 0.309(15) Uiso 0.5 1 d D . P . .
C128 C -0.0124(9) 0.2345(16) 0.2267(7) 0.229(10) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.915(2) . ?
Ni1 N2 1.922(2) . ?
Ni1 N1 1.924(2) . ?
Ni1 N4 1.925(2) . ?
N1 C1 1.350(3) . ?
N1 C4 1.395(3) . ?
N2 C9 1.377(3) . ?
N2 C6 1.379(3) . ?
N3 C14 1.362(3) . ?
N3 C11 1.379(3) . ?
N4 C19 1.360(3) . ?
N4 C16 1.382(3) . ?
P1 O1 1.482(2) . ?
P1 C20 1.788(2) . ?
P1 C22 1.793(3) . ?
P1 C27 1.793(3) . ?
S1 O3 1.423(2) . ?
S1 O2 1.433(2) . ?
S1 C24 1.776(3) . ?
S1 C21 1.783(2) . ?
S2 O4 1.438(3) . ?
S2 O5 1.443(3) . ?
S2 C26 1.772(3) . ?
S2 C29 1.777(3) . ?
C1 C20 1.390(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.363(4) . ?
C2 C21 1.443(3) . ?
C3 C4 1.435(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.380(3) . ?
C5 C6 1.396(4) . ?
C5 C63 1.401(8) . ?
C5 C101 1.555(4) . ?
C6 C7 1.437(4) . ?
C7 C8 1.345(4) . ?
C7 H2 0.9500 . ?
C8 C9 1.434(4) . ?
C8 H3 0.9500 . ?
C9 C10 1.410(4) . ?
C10 C11 1.390(4) . ?
C10 C40 1.496(3) . ?
C11 C12 1.430(4) . ?
C12 C13 1.353(4) . ?
C12 H4 0.9500 . ?
C13 C14 1.441(4) . ?
C13 H5 0.9500 . ?
C14 C15 1.400(4) . ?
C15 C16 1.388(3) . ?
C15 C54 1.487(4) . ?
C16 C17 1.426(4) . ?
C17 C18 1.365(4) . ?
C17 H6 0.9500 . ?
C18 C26 1.439(4) . ?
C18 C19 1.443(4) . ?
C19 C20 1.395(3) . ?
C21 C22 1.341(4) . ?
C22 C23 1.477(3) . ?
C23 C24 1.333(4) . ?
C23 H7 0.9500 . ?
C24 C25 1.493(4) . ?
C25 H8 0.9800 . ?
C25 H9 0.9800 . ?
C25 H10 0.9800 . ?
C26 C27 1.342(4) . ?
C27 C28 1.482(4) . ?
C28 C29 1.319(4) . ?
C28 H11 0.9500 . ?
C29 C30 1.518(4) . ?
C30 H12 0.9800 . ?
C30 H13 0.9800 . ?
C30 H14 0.9800 . ?
C40 C45 1.376(4) . ?
C40 C41 1.409(4) . ?
C41 C42 1.374(4) . ?
C41 H15 0.9500 . ?
C42 C43 1.406(4) . ?
C42 C50 1.547(4) . ?
C43 C44 1.377(4) . ?
C43 H16 0.9500 . ?
C44 C45 1.410(4) . ?
C44 C46 1.541(4) . ?
C45 H17 0.9500 . ?
C46 C48 1.521(5) . ?
C46 C47 1.530(5) . ?
C46 C49 1.544(4) . ?
C47 H18 0.9800 . ?
C47 H19 0.9800 . ?
C47 H20 0.9800 . ?
C48 H21 0.9800 . ?
C48 H22 0.9800 . ?
C48 H23 0.9800 . ?
C49 H24 0.9800 . ?
C49 H25 0.9800 . ?
C49 H26 0.9800 . ?
C50 C53 1.521(5) . ?
C50 C52 1.523(4) . ?
C50 C51 1.526(5) . ?
C51 H27 0.9800 . ?
C51 H28 0.9800 . ?
C51 H29 0.9800 . ?
C52 H30 0.9800 . ?
C52 H31 0.9800 . ?
C52 H32 0.9800 . ?
C53 H33 0.9800 . ?
C53 H34 0.9800 . ?
C53 H35 0.9800 . ?
C54 C55 1.385(5) . ?
C54 C59 1.402(4) . ?
C55 C56 1.407(5) . ?
C55 C60 1.501(5) . ?
C56 C57 1.359(6) . ?
C56 H36 0.9500 . ?
C57 C58 1.372(6) . ?
C57 C61 1.514(5) . ?
C58 C59 1.399(4) . ?
C58 H37 0.9500 . ?
C59 C62 1.494(5) . ?
C60 H38 0.9800 . ?
C60 H39 0.9800 . ?
C60 H40 0.9800 . ?
C61 H41 0.9800 . ?
C61 H42 0.9800 . ?
C61 H43 0.9800 . ?
C62 H44 0.9800 . ?
C62 H45 0.9800 . ?
C62 H46 0.9800 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 C69 1.482(18) . ?
C65 C66 1.3900 . ?
C65 H47 0.9500 . ?
C66 C67 1.3900 . ?
C66 C70 1.496(15) . ?
C67 C68 1.3900 . ?
C67 H48 0.9500 . ?
C68 C71 1.654(19) . ?
C69 H49 0.9800 . ?
C69 H50 0.9800 . ?
C69 H51 0.9800 . ?
C70 H52 0.9800 . ?
C70 H53 0.9800 . ?
C70 H54 0.9800 . ?
C71 H66 0.9800 . ?
C71 H67 0.9800 . ?
C71 H68 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.469(10) . ?
C103 C104 1.3900 . ?
C103 H58 0.9500 . ?
C104 C105 1.3900 . ?
C104 C108 1.541(7) . ?
C105 C106 1.3900 . ?
C105 H59 0.9500 . ?
C106 C109 1.64(3) . ?
C107 H60 0.9800 . ?
C107 H61 0.9800 . ?
C107 H62 0.9800 . ?
C108 H63 0.9800 . ?
C108 H64 0.9800 . ?
C108 H65 0.9800 . ?
C109 H55 0.9800 . ?
C109 H56 0.9800 . ?
C109 H57 0.9800 . ?
C110 C111 1.411(8) . ?
C110 C110 1.474(12) 2_655 ?
C110 H69 0.9900 . ?
C110 H70 0.9900 . ?
C111 O6 1.461(8) . ?
C111 H71 0.9900 . ?
C111 H72 0.9900 . ?
O6 C111 1.461(8) 2_655 ?
C113 C114 1.288(14) . ?
C113 C113 1.40(2) 7_565 ?
C113 H73 0.9900 . ?
C113 H74 0.9900 . ?
C115 C114 1.547(17) . ?
C115 H75 0.9800 . ?
C115 H76 0.9800 . ?
C115 H77 0.9800 . ?
C114 H78 0.9900 . ?
C114 H79 0.9900 . ?
C116 C117 1.31(2) . ?
C117 C118 1.32(2) . ?
C117 C121 1.69(3) 7 ?
C118 C121 1.265(19) 7 ?
C118 C119 1.341(18) . ?
C118 C120 1.95(2) 7 ?
C119 C120 1.279(18) . ?
C119 C120 1.70(3) 7 ?
C119 C121 1.89(3) 7 ?
C120 C121 1.220(13) . ?
C120 C120 1.45(3) 7 ?
C120 C119 1.70(3) 7 ?
C120 C118 1.95(2) 7 ?
C121 C118 1.265(19) 7 ?
C121 C117 1.69(3) 7 ?
C121 C119 1.89(3) 7 ?
C123 C124 1.383(14) . ?
C124 C125 1.388(14) . ?
C125 C126 1.415(17) . ?
C126 C127 1.423(18) . ?
C127 C128 1.423(17) . ?
C128 C128 1.44(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N2 90.56(9) . . ?
N3 Ni1 N1 179.12(9) . . ?
N2 Ni1 N1 90.11(8) . . ?
N3 Ni1 N4 89.20(8) . . ?
N2 Ni1 N4 178.14(10) . . ?
N1 Ni1 N4 90.15(8) . . ?
C1 N1 C4 105.2(2) . . ?
C1 N1 Ni1 127.38(17) . . ?
C4 N1 Ni1 127.35(16) . . ?
C9 N2 C6 105.2(2) . . ?
C9 N2 Ni1 127.61(18) . . ?
C6 N2 Ni1 127.20(16) . . ?
C14 N3 C11 105.7(2) . . ?
C14 N3 Ni1 127.61(17) . . ?
C11 N3 Ni1 126.73(18) . . ?
C19 N4 C16 105.0(2) . . ?
C19 N4 Ni1 127.12(17) . . ?
C16 N4 Ni1 127.72(16) . . ?
O1 P1 C20 116.01(12) . . ?
O1 P1 C22 109.01(12) . . ?
C20 P1 C22 103.26(12) . . ?
O1 P1 C27 109.94(12) . . ?
C20 P1 C27 103.71(12) . . ?
C22 P1 C27 114.92(14) . . ?
O3 S1 O2 118.29(14) . . ?
O3 S1 C24 110.80(14) . . ?
O2 S1 C24 110.78(15) . . ?
O3 S1 C21 111.87(13) . . ?
O2 S1 C21 108.98(13) . . ?
C24 S1 C21 93.32(12) . . ?
O4 S2 O5 118.19(19) . . ?
O4 S2 C26 110.28(16) . . ?
O5 S2 C26 110.32(16) . . ?
O4 S2 C29 111.64(18) . . ?
O5 S2 C29 110.88(17) . . ?
C26 S2 C29 92.60(14) . . ?
N1 C1 C20 125.8(2) . . ?
N1 C1 C2 111.5(2) . . ?
C20 C1 C2 122.2(2) . . ?
C3 C2 C1 106.4(2) . . ?
C3 C2 C21 131.7(2) . . ?
C1 C2 C21 121.6(2) . . ?
C2 C3 C4 106.6(2) . . ?
C2 C3 H1 126.7 . . ?
C4 C3 H1 126.7 . . ?
C5 C4 N1 125.3(2) . . ?
C5 C4 C3 124.2(2) . . ?
N1 C4 C3 110.3(2) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 C63 122.0(6) . . ?
C6 C5 C63 116.6(6) . . ?
C4 C5 C101 117.1(3) . . ?
C6 C5 C101 120.8(3) . . ?
N2 C6 C5 126.0(2) . . ?
N2 C6 C7 110.1(2) . . ?
C5 C6 C7 123.4(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 H2 126.4 . . ?
C6 C7 H2 126.4 . . ?
C7 C8 C9 107.1(2) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 124.7(2) . . ?
N2 C9 C8 110.4(2) . . ?
C10 C9 C8 124.8(2) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 C40 118.4(2) . . ?
C9 C10 C40 120.4(2) . . ?
N3 C11 C10 125.9(2) . . ?
N3 C11 C12 109.7(2) . . ?
C10 C11 C12 123.6(2) . . ?
C13 C12 C11 107.8(2) . . ?
C13 C12 H4 126.1 . . ?
C11 C12 H4 126.1 . . ?
C12 C13 C14 105.9(2) . . ?
C12 C13 H5 127.1 . . ?
C14 C13 H5 127.1 . . ?
N3 C14 C15 126.8(2) . . ?
N3 C14 C13 110.9(2) . . ?
C15 C14 C13 122.1(3) . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 C54 120.4(2) . . ?
C14 C15 C54 120.0(2) . . ?
N4 C16 C15 125.1(2) . . ?
N4 C16 C17 110.9(2) . . ?
C15 C16 C17 123.6(2) . . ?
C18 C17 C16 106.7(2) . . ?
C18 C17 H6 126.7 . . ?
C16 C17 H6 126.7 . . ?
C17 C18 C26 131.6(3) . . ?
C17 C18 C19 106.2(2) . . ?
C26 C18 C19 121.9(2) . . ?
N4 C19 C20 125.5(2) . . ?
N4 C19 C18 111.1(2) . . ?
C20 C19 C18 122.7(2) . . ?
C1 C20 C19 120.4(2) . . ?
C1 C20 P1 120.30(18) . . ?
C19 C20 P1 119.25(18) . . ?
C22 C21 C2 128.3(2) . . ?
C22 C21 S1 108.49(18) . . ?
C2 C21 S1 123.15(19) . . ?
C21 C22 C23 114.6(2) . . ?
C21 C22 P1 117.62(19) . . ?
C23 C22 P1 126.17(19) . . ?
C24 C23 C22 114.5(3) . . ?
C24 C23 H7 122.7 . . ?
C22 C23 H7 122.7 . . ?
C23 C24 C25 132.3(3) . . ?
C23 C24 S1 109.0(2) . . ?
C25 C24 S1 118.6(2) . . ?
C24 C25 H8 109.5 . . ?
C24 C25 H9 109.5 . . ?
H8 C25 H9 109.5 . . ?
C24 C25 H10 109.5 . . ?
H8 C25 H10 109.5 . . ?
H9 C25 H10 109.5 . . ?
C27 C26 C18 127.8(3) . . ?
C27 C26 S2 109.40(19) . . ?
C18 C26 S2 122.8(2) . . ?
C26 C27 C28 113.8(3) . . ?
C26 C27 P1 118.0(2) . . ?
C28 C27 P1 127.0(2) . . ?
C29 C28 C27 114.3(3) . . ?
C29 C28 H11 122.9 . . ?
C27 C28 H11 122.9 . . ?
C28 C29 C30 131.7(3) . . ?
C28 C29 S2 109.9(2) . . ?
C30 C29 S2 118.4(3) . . ?
C29 C30 H12 109.5 . . ?
C29 C30 H13 109.5 . . ?
H12 C30 H13 109.5 . . ?
C29 C30 H14 109.5 . . ?
H12 C30 H14 109.5 . . ?
H13 C30 H14 109.5 . . ?
C45 C40 C41 119.8(3) . . ?
C45 C40 C10 122.8(3) . . ?
C41 C40 C10 117.4(2) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H15 119.6 . . ?
C40 C41 H15 119.6 . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 C50 122.5(3) . . ?
C43 C42 C50 119.7(2) . . ?
C44 C43 C42 123.3(3) . . ?
C44 C43 H16 118.4 . . ?
C42 C43 H16 118.4 . . ?
C43 C44 C45 117.3(3) . . ?
C43 C44 C46 123.8(2) . . ?
C45 C44 C46 118.9(3) . . ?
C40 C45 C44 121.0(3) . . ?
C40 C45 H17 119.5 . . ?
C44 C45 H17 119.5 . . ?
C48 C46 C47 109.6(3) . . ?
C48 C46 C44 109.3(3) . . ?
C47 C46 C44 109.6(3) . . ?
C48 C46 C49 109.2(3) . . ?
C47 C46 C49 108.0(3) . . ?
C44 C46 C49 111.1(3) . . ?
C46 C47 H18 109.5 . . ?
C46 C47 H19 109.5 . . ?
H18 C47 H19 109.5 . . ?
C46 C47 H20 109.5 . . ?
H18 C47 H20 109.5 . . ?
H19 C47 H20 109.5 . . ?
C46 C48 H21 109.5 . . ?
C46 C48 H22 109.5 . . ?
H21 C48 H22 109.5 . . ?
C46 C48 H23 109.5 . . ?
H21 C48 H23 109.5 . . ?
H22 C48 H23 109.5 . . ?
C46 C49 H24 109.5 . . ?
C46 C49 H25 109.5 . . ?
H24 C49 H25 109.5 . . ?
C46 C49 H26 109.5 . . ?
H24 C49 H26 109.5 . . ?
H25 C49 H26 109.5 . . ?
C53 C50 C52 108.6(3) . . ?
C53 C50 C51 108.8(3) . . ?
C52 C50 C51 110.2(3) . . ?
C53 C50 C42 112.4(3) . . ?
C52 C50 C42 108.6(3) . . ?
C51 C50 C42 108.2(3) . . ?
C50 C51 H27 109.5 . . ?
C50 C51 H28 109.5 . . ?
H27 C51 H28 109.5 . . ?
C50 C51 H29 109.5 . . ?
H27 C51 H29 109.5 . . ?
H28 C51 H29 109.5 . . ?
C50 C52 H30 109.5 . . ?
C50 C52 H31 109.5 . . ?
H30 C52 H31 109.5 . . ?
C50 C52 H32 109.5 . . ?
H30 C52 H32 109.5 . . ?
H31 C52 H32 109.5 . . ?
C50 C53 H33 109.5 . . ?
C50 C53 H34 109.5 . . ?
H33 C53 H34 109.5 . . ?
C50 C53 H35 109.5 . . ?
H33 C53 H35 109.5 . . ?
H34 C53 H35 109.5 . . ?
C55 C54 C59 121.1(3) . . ?
C55 C54 C15 120.9(3) . . ?
C59 C54 C15 118.0(3) . . ?
C54 C55 C56 117.8(3) . . ?
C54 C55 C60 122.7(3) . . ?
C56 C55 C60 119.5(3) . . ?
C57 C56 C55 122.7(4) . . ?
C57 C56 H36 118.7 . . ?
C55 C56 H36 118.7 . . ?
C56 C57 C58 118.4(3) . . ?
C56 C57 C61 121.9(4) . . ?
C58 C57 C61 119.7(4) . . ?
C57 C58 C59 122.3(3) . . ?
C57 C58 H37 118.9 . . ?
C59 C58 H37 118.9 . . ?
C58 C59 C54 117.8(3) . . ?
C58 C59 C62 120.0(3) . . ?
C54 C59 C62 122.1(3) . . ?
C55 C60 H38 109.5 . . ?
C55 C60 H39 109.5 . . ?
H38 C60 H39 109.5 . . ?
C55 C60 H40 109.5 . . ?
H38 C60 H40 109.5 . . ?
H39 C60 H40 109.5 . . ?
C57 C61 H41 109.5 . . ?
C57 C61 H42 109.5 . . ?
H41 C61 H42 109.5 . . ?
C57 C61 H43 109.5 . . ?
H41 C61 H43 109.5 . . ?
H42 C61 H43 109.5 . . ?
C59 C62 H44 109.5 . . ?
C59 C62 H45 109.5 . . ?
H44 C62 H45 109.5 . . ?
C59 C62 H46 109.5 . . ?
H44 C62 H46 109.5 . . ?
H45 C62 H46 109.5 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C5 123.6(6) . . ?
C68 C63 C5 116.0(6) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C69 118.4(8) . . ?
C63 C64 C69 121.6(8) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H47 120.0 . . ?
C66 C65 H47 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C70 128.5(13) . . ?
C65 C66 C70 111.5(13) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H48 120.0 . . ?
C68 C67 H48 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 C71 121.1(7) . . ?
C63 C68 C71 118.6(7) . . ?
C64 C69 H49 109.5 . . ?
C64 C69 H50 109.5 . . ?
H49 C69 H50 109.5 . . ?
C64 C69 H51 109.5 . . ?
H49 C69 H51 109.5 . . ?
H50 C69 H51 109.5 . . ?
C66 C70 H52 109.5 . . ?
C66 C70 H53 109.5 . . ?
H52 C70 H53 109.5 . . ?
C66 C70 H54 109.5 . . ?
H52 C70 H54 109.5 . . ?
H53 C70 H54 109.5 . . ?
C68 C71 H66 109.5 . . ?
C68 C71 H67 109.5 . . ?
H66 C71 H67 109.5 . . ?
C68 C71 H68 109.5 . . ?
H66 C71 H68 109.5 . . ?
H67 C71 H68 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C5 119.9(3) . . ?
C106 C101 C5 120.0(3) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 C107 120.6(5) . . ?
C103 C102 C107 119.4(5) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H58 120.0 . . ?
C102 C103 H58 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C108 122.8(7) . . ?
C103 C104 C108 117.2(7) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H59 120.0 . . ?
C104 C105 H59 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C109 119.9(9) . . ?
C101 C106 C109 120.0(9) . . ?
C102 C107 H60 109.5 . . ?
C102 C107 H61 109.5 . . ?
H60 C107 H61 109.5 . . ?
C102 C107 H62 109.5 . . ?
H60 C107 H62 109.5 . . ?
H61 C107 H62 109.5 . . ?
C104 C108 H63 109.5 . . ?
C104 C108 H64 109.5 . . ?
H63 C108 H64 109.5 . . ?
C104 C108 H65 109.5 . . ?
H63 C108 H65 109.5 . . ?
H64 C108 H65 109.5 . . ?
C106 C109 H55 109.5 . . ?
C106 C109 H56 109.5 . . ?
H55 C109 H56 109.5 . . ?
C106 C109 H57 109.5 . . ?
H55 C109 H57 109.5 . . ?
H56 C109 H57 109.5 . . ?
C111 C110 C110 105.5(4) . 2_655 ?
C111 C110 H69 110.6 . . ?
C110 C110 H69 110.6 2_655 . ?
C111 C110 H70 110.6 . . ?
C110 C110 H70 110.6 2_655 . ?
H69 C110 H70 108.8 . . ?
C110 C111 O6 106.2(6) . . ?
C110 C111 H71 110.5 . . ?
O6 C111 H71 110.5 . . ?
C110 C111 H72 110.5 . . ?
O6 C111 H72 110.5 . . ?
H71 C111 H72 108.7 . . ?
C111 O6 C111 107.1(8) 2_655 . ?
C114 C113 C113 137.0(15) . 7_565 ?
C114 C113 H73 102.9 . . ?
C113 C113 H73 102.9 7_565 . ?
C114 C113 H74 102.9 . . ?
C113 C113 H74 102.9 7_565 . ?
H73 C113 H74 105.1 . . ?
C114 C115 H75 109.5 . . ?
C114 C115 H76 109.5 . . ?
H75 C115 H76 109.5 . . ?
C114 C115 H77 109.5 . . ?
H75 C115 H77 109.5 . . ?
H76 C115 H77 109.5 . . ?
C113 C114 C115 137.2(12) . . ?
C113 C114 H78 102.8 . . ?
C115 C114 H78 102.8 . . ?
C113 C114 H79 102.8 . . ?
C115 C114 H79 102.8 . . ?
H78 C114 H79 105.0 . . ?
C116 C117 C118 134(3) . . ?
C116 C117 C121 89(2) . 7 ?
C118 C117 C121 47.7(12) . 7 ?
C121 C118 C117 81.6(18) 7 . ?
C121 C118 C119 93.1(16) 7 . ?
C117 C118 C119 133(3) . . ?
C121 C118 C120 37.4(9) 7 7 ?
C117 C118 C120 115.4(18) . 7 ?
C119 C118 C120 58.8(12) . 7 ?
C120 C119 C118 133(3) . . ?
C120 C119 C120 56.2(15) . 7 ?
C118 C119 C120 78.9(15) . 7 ?
C120 C119 C121 95.4(18) . 7 ?
C118 C119 C121 41.9(10) . 7 ?
C120 C119 C121 39.2(6) 7 7 ?
C121 C120 C119 157.4(19) . . ?
C121 C120 C120 125.8(18) . 7 ?
C119 C120 C120 76.8(16) . 7 ?
C121 C120 C119 78.8(13) . 7 ?
C119 C120 C119 123.8(15) . 7 ?
C120 C120 C119 47.0(8) 7 7 ?
C121 C120 C118 39.0(10) . 7 ?
C119 C120 C118 161.9(17) . 7 ?
C120 C120 C118 88.4(12) 7 7 ?
C119 C120 C118 42.4(8) 7 7 ?
C120 C121 C118 103.6(17) . 7 ?
C120 C121 C117 146.4(19) . 7 ?
C118 C121 C117 50.8(11) 7 7 ?
C120 C121 C119 62.0(13) . 7 ?
C118 C121 C119 45.1(9) 7 7 ?
C117 C121 C119 85.8(14) 7 7 ?
C123 C124 C125 146(2) . . ?
C124 C125 C126 140(3) . . ?
C125 C126 C127 140(4) . . ?
C126 C127 C128 136(3) . . ?
C127 C128 C128 126(2) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -173.0(3) . . . . ?
Ni1 N1 C1 C20 3.9(4) . . . . ?
C4 N1 C1 C2 -0.9(3) . . . . ?
Ni1 N1 C1 C2 176.13(17) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C20 C1 C2 C3 172.5(3) . . . . ?
N1 C1 C2 C21 -174.4(2) . . . . ?
C20 C1 C2 C21 -1.9(4) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C21 C2 C3 C4 174.4(3) . . . . ?
C1 N1 C4 C5 -173.0(3) . . . . ?
Ni1 N1 C4 C5 10.0(4) . . . . ?
C1 N1 C4 C3 1.4(3) . . . . ?
Ni1 N1 C4 C3 -175.59(17) . . . . ?
C2 C3 C4 C5 173.1(3) . . . . ?
C2 C3 C4 N1 -1.4(3) . . . . ?
N1 C4 C5 C6 5.2(4) . . . . ?
C3 C4 C5 C6 -168.5(3) . . . . ?
N1 C4 C5 C63 -168.8(6) . . . . ?
C3 C4 C5 C63 17.5(7) . . . . ?
N1 C4 C5 C101 173.8(3) . . . . ?
C3 C4 C5 C101 0.1(5) . . . . ?
C9 N2 C6 C5 171.7(3) . . . . ?
Ni1 N2 C6 C5 -7.8(4) . . . . ?
C9 N2 C6 C7 -0.9(3) . . . . ?
Ni1 N2 C6 C7 179.58(19) . . . . ?
C4 C5 C6 N2 -6.4(4) . . . . ?
C63 C5 C6 N2 167.9(6) . . . . ?
C101 C5 C6 N2 -174.5(3) . . . . ?
C4 C5 C6 C7 165.4(3) . . . . ?
C63 C5 C6 C7 -20.3(6) . . . . ?
C101 C5 C6 C7 -2.8(5) . . . . ?
N2 C6 C7 C8 2.7(4) . . . . ?
C5 C6 C7 C8 -170.2(3) . . . . ?
C6 C7 C8 C9 -3.2(4) . . . . ?
C6 N2 C9 C10 175.1(3) . . . . ?
Ni1 N2 C9 C10 -5.4(4) . . . . ?
C6 N2 C9 C8 -1.1(3) . . . . ?
Ni1 N2 C9 C8 178.43(19) . . . . ?
C7 C8 C9 N2 2.8(4) . . . . ?
C7 C8 C9 C10 -173.4(3) . . . . ?
N2 C9 C10 C11 -9.2(4) . . . . ?
C8 C9 C10 C11 166.4(3) . . . . ?
N2 C9 C10 C40 175.0(3) . . . . ?
C8 C9 C10 C40 -9.4(4) . . . . ?
C14 N3 C11 C10 -168.9(3) . . . . ?
Ni1 N3 C11 C10 11.6(4) . . . . ?
C14 N3 C11 C12 1.2(3) . . . . ?
Ni1 N3 C11 C12 -178.26(19) . . . . ?
C9 C10 C11 N3 6.1(4) . . . . ?
C40 C10 C11 N3 -178.1(3) . . . . ?
C9 C10 C11 C12 -162.7(3) . . . . ?
C40 C10 C11 C12 13.1(4) . . . . ?
N3 C11 C12 C13 -2.5(3) . . . . ?
C10 C11 C12 C13 167.9(3) . . . . ?
C11 C12 C13 C14 2.6(3) . . . . ?
C11 N3 C14 C15 -175.0(3) . . . . ?
Ni1 N3 C14 C15 4.4(4) . . . . ?
C11 N3 C14 C13 0.5(3) . . . . ?
Ni1 N3 C14 C13 179.92(19) . . . . ?
C12 C13 C14 N3 -2.0(4) . . . . ?
C12 C13 C14 C15 173.7(3) . . . . ?
N3 C14 C15 C16 10.9(5) . . . . ?
C13 C14 C15 C16 -164.2(3) . . . . ?
N3 C14 C15 C54 -172.3(3) . . . . ?
C13 C14 C15 C54 12.6(4) . . . . ?
C19 N4 C16 C15 170.8(3) . . . . ?
Ni1 N4 C16 C15 -13.1(4) . . . . ?
C19 N4 C16 C17 -2.6(3) . . . . ?
Ni1 N4 C16 C17 173.5(2) . . . . ?
C14 C15 C16 N4 -6.3(4) . . . . ?
C54 C15 C16 N4 176.9(3) . . . . ?
C14 C15 C16 C17 166.3(3) . . . . ?
C54 C15 C16 C17 -10.5(4) . . . . ?
N4 C16 C17 C18 2.9(3) . . . . ?
C15 C16 C17 C18 -170.6(3) . . . . ?
C16 C17 C18 C26 -176.1(3) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C16 N4 C19 C20 172.3(3) . . . . ?
Ni1 N4 C19 C20 -3.9(4) . . . . ?
C16 N4 C19 C18 1.4(3) . . . . ?
Ni1 N4 C19 C18 -174.81(19) . . . . ?
C17 C18 C19 N4 0.4(3) . . . . ?
C26 C18 C19 N4 175.3(3) . . . . ?
C17 C18 C19 C20 -170.8(3) . . . . ?
C26 C18 C19 C20 4.1(4) . . . . ?
N1 C1 C20 C19 13.9(4) . . . . ?
C2 C1 C20 C19 -157.5(3) . . . . ?
N1 C1 C20 P1 -169.0(2) . . . . ?
C2 C1 C20 P1 19.6(4) . . . . ?
N4 C19 C20 C1 -13.9(4) . . . . ?
C18 C19 C20 C1 156.1(3) . . . . ?
N4 C19 C20 P1 169.0(2) . . . . ?
C18 C19 C20 P1 -21.1(4) . . . . ?
O1 P1 C20 C1 90.7(2) . . . . ?
C22 P1 C20 C1 -28.4(3) . . . . ?
C27 P1 C20 C1 -148.6(2) . . . . ?
O1 P1 C20 C19 -92.1(2) . . . . ?
C22 P1 C20 C19 148.7(2) . . . . ?
C27 P1 C20 C19 28.5(3) . . . . ?
C3 C2 C21 C22 -174.5(3) . . . . ?
C1 C2 C21 C22 -1.8(5) . . . . ?
C3 C2 C21 S1 9.1(4) . . . . ?
C1 C2 C21 S1 -178.2(2) . . . . ?
O3 S1 C21 C22 115.9(2) . . . . ?
O2 S1 C21 C22 -111.4(2) . . . . ?
C24 S1 C21 C22 1.9(2) . . . . ?
O3 S1 C21 C2 -67.1(3) . . . . ?
O2 S1 C21 C2 65.6(3) . . . . ?
C24 S1 C21 C2 178.9(2) . . . . ?
C2 C21 C22 C23 -178.9(3) . . . . ?
S1 C21 C22 C23 -2.1(3) . . . . ?
C2 C21 C22 P1 -12.6(4) . . . . ?
S1 C21 C22 P1 164.21(15) . . . . ?
O1 P1 C22 C21 -99.5(2) . . . . ?
C20 P1 C22 C21 24.4(3) . . . . ?
C27 P1 C22 C21 136.6(2) . . . . ?
O1 P1 C22 C23 65.0(3) . . . . ?
C20 P1 C22 C23 -171.1(3) . . . . ?
C27 P1 C22 C23 -58.9(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
P1 C22 C23 C24 -163.6(3) . . . . ?
C22 C23 C24 C25 178.5(4) . . . . ?
C22 C23 C24 S1 0.2(4) . . . . ?
O3 S1 C24 C23 -116.1(3) . . . . ?
O2 S1 C24 C23 110.5(3) . . . . ?
C21 S1 C24 C23 -1.2(3) . . . . ?
O3 S1 C24 C25 65.4(3) . . . . ?
O2 S1 C24 C25 -68.0(3) . . . . ?
C21 S1 C24 C25 -179.7(3) . . . . ?
C17 C18 C26 C27 174.1(3) . . . . ?
C19 C18 C26 C27 0.7(5) . . . . ?
C17 C18 C26 S2 -5.9(5) . . . . ?
C19 C18 C26 S2 -179.3(2) . . . . ?
O4 S2 C26 C27 -114.9(3) . . . . ?
O5 S2 C26 C27 112.8(3) . . . . ?
C29 S2 C26 C27 -0.6(3) . . . . ?
O4 S2 C26 C18 65.1(3) . . . . ?
O5 S2 C26 C18 -67.2(3) . . . . ?
C29 S2 C26 C18 179.4(3) . . . . ?
C18 C26 C27 C28 -179.4(3) . . . . ?
S2 C26 C27 C28 0.6(3) . . . . ?
C18 C26 C27 P1 12.3(5) . . . . ?
S2 C26 C27 P1 -167.70(16) . . . . ?
O1 P1 C27 C26 100.7(2) . . . . ?
C20 P1 C27 C26 -23.9(3) . . . . ?
C22 P1 C27 C26 -135.9(2) . . . . ?
O1 P1 C27 C28 -65.9(3) . . . . ?
C20 P1 C27 C28 169.5(3) . . . . ?
C22 P1 C27 C28 57.5(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
P1 C27 C28 C29 166.8(3) . . . . ?
C27 C28 C29 C30 -178.5(4) . . . . ?
C27 C28 C29 S2 -0.2(4) . . . . ?
O4 S2 C29 C28 113.5(3) . . . . ?
O5 S2 C29 C28 -112.4(3) . . . . ?
C26 S2 C29 C28 0.5(3) . . . . ?
O4 S2 C29 C30 -67.9(4) . . . . ?
O5 S2 C29 C30 66.1(4) . . . . ?
C26 S2 C29 C30 179.1(3) . . . . ?
C11 C10 C40 C45 -117.2(3) . . . . ?
C9 C10 C40 C45 58.7(4) . . . . ?
C11 C10 C40 C41 60.6(4) . . . . ?
C9 C10 C40 C41 -123.6(3) . . . . ?
C45 C40 C41 C42 0.7(4) . . . . ?
C10 C40 C41 C42 -177.1(3) . . . . ?
C40 C41 C42 C43 -1.5(4) . . . . ?
C40 C41 C42 C50 178.6(3) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C50 C42 C43 C44 -179.3(3) . . . . ?
C42 C43 C44 C45 0.8(5) . . . . ?
C42 C43 C44 C46 -179.5(3) . . . . ?
C41 C40 C45 C44 0.9(4) . . . . ?
C10 C40 C45 C44 178.6(3) . . . . ?
C43 C44 C45 C40 -1.7(4) . . . . ?
C46 C44 C45 C40 178.7(3) . . . . ?
C43 C44 C46 C48 121.5(3) . . . . ?
C45 C44 C46 C48 -58.8(4) . . . . ?
C43 C44 C46 C47 -118.3(3) . . . . ?
C45 C44 C46 C47 61.3(4) . . . . ?
C43 C44 C46 C49 1.0(5) . . . . ?
C45 C44 C46 C49 -179.4(3) . . . . ?
C41 C42 C50 C53 -2.5(4) . . . . ?
C43 C42 C50 C53 177.6(3) . . . . ?
C41 C42 C50 C52 -122.6(3) . . . . ?
C43 C42 C50 C52 57.5(4) . . . . ?
C41 C42 C50 C51 117.8(3) . . . . ?
C43 C42 C50 C51 -62.1(3) . . . . ?
C16 C15 C54 C55 77.2(4) . . . . ?
C14 C15 C54 C55 -99.6(3) . . . . ?
C16 C15 C54 C59 -103.5(3) . . . . ?
C14 C15 C54 C59 79.8(4) . . . . ?
C59 C54 C55 C56 0.3(5) . . . . ?
C15 C54 C55 C56 179.6(3) . . . . ?
C59 C54 C55 C60 178.3(4) . . . . ?
C15 C54 C55 C60 -2.4(5) . . . . ?
C54 C55 C56 C57 -1.2(6) . . . . ?
C60 C55 C56 C57 -179.3(4) . . . . ?
C55 C56 C57 C58 1.8(6) . . . . ?
C55 C56 C57 C61 -177.7(4) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C61 C57 C58 C59 178.0(3) . . . . ?
C57 C58 C59 C54 0.6(5) . . . . ?
C57 C58 C59 C62 -178.2(3) . . . . ?
C55 C54 C59 C58 0.0(4) . . . . ?
C15 C54 C59 C58 -179.4(3) . . . . ?
C55 C54 C59 C62 178.8(3) . . . . ?
C15 C54 C59 C62 -0.5(4) . . . . ?
C4 C5 C63 C64 83.4(9) . . . . ?
C6 C5 C63 C64 -90.9(9) . . . . ?
C4 C5 C63 C68 -90.0(6) . . . . ?
C6 C5 C63 C68 95.8(6) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C5 C63 C64 C65 -173.1(11) . . . . ?
C68 C63 C64 C69 179.6(12) . . . . ?
C5 C63 C64 C69 6.6(13) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C69 C64 C65 C66 -179.7(12) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C70 -179.2(12) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C70 C66 C67 C68 179.0(14) . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C66 C67 C68 C71 -173.0(11) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C5 C63 C68 C67 173.6(10) . . . . ?
C64 C63 C68 C71 173.2(11) . . . . ?
C5 C63 C68 C71 -13.2(8) . . . . ?
C4 C5 C101 C102 90.9(4) . . . . ?
C6 C5 C101 C102 -100.4(4) . . . . ?
C4 C5 C101 C106 -85.4(4) . . . . ?
C6 C5 C101 C106 83.2(4) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C5 C101 C102 C103 -176.3(5) . . . . ?
C106 C101 C102 C107 -177.8(6) . . . . ?
C5 C101 C102 C107 5.9(6) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C107 C102 C103 C104 177.8(6) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C108 179.9(6) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C108 C104 C105 C106 -179.9(6) . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C105 C106 C109 176.2(10) . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C5 C101 C106 C105 176.3(5) . . . . ?
C102 C101 C106 C109 -176.2(10) . . . . ?
C5 C101 C106 C109 0.2(10) . . . . ?
C110 C110 C111 O6 -25.3(10) 2_655 . . . ?
C110 C111 O6 C111 10.0(4) . . . 2_655 ?
C113 C113 C114 C115 -179.4(17) 7_565 . . . ?
C116 C117 C118 C121 -24(4) . . . 7 ?
C116 C117 C118 C119 -110(5) . . . . ?
C121 C117 C118 C119 -86(3) 7 . . . ?
C116 C117 C118 C120 -40(5) . . . 7 ?
C121 C117 C118 C120 -16.3(15) 7 . . 7 ?
C121 C118 C119 C120 33(4) 7 . . . ?
C117 C118 C119 C120 114(4) . . . . ?
C120 C118 C119 C120 18(3) 7 . . . ?
C121 C118 C119 C120 15.6(15) 7 . . 7 ?
C117 C118 C119 C120 97(3) . . . 7 ?
C117 C118 C119 C121 81(3) . . . 7 ?
C120 C118 C119 C121 -15.6(15) 7 . . 7 ?
C118 C119 C120 C121 156(4) . . . . ?
C120 C119 C120 C121 177(6) 7 . . . ?
C121 C119 C120 C121 178(5) 7 . . . ?
C118 C119 C120 C120 -21(4) . . . 7 ?
C121 C119 C120 C120 0.7(16) 7 . . 7 ?
C118 C119 C120 C119 -21(4) . . . 7 ?
C120 C119 C120 C119 -0.002(2) 7 . . 7 ?
C121 C119 C120 C119 0.7(16) 7 . . 7 ?
C118 C119 C120 C118 -56(9) . . . 7 ?
C120 C119 C120 C118 -35(6) 7 . . 7 ?
C121 C119 C120 C118 -35(7) 7 . . 7 ?
C119 C120 C121 C118 165(6) . . . 7 ?
C120 C120 C121 C118 -19(3) 7 . . 7 ?
C119 C120 C121 C118 -17.7(17) 7 . . 7 ?
C119 C120 C121 C117 -160(5) . . . 7 ?
C120 C120 C121 C117 17(5) 7 . . 7 ?
C119 C120 C121 C117 18(4) 7 . . 7 ?
C118 C120 C121 C117 36(3) 7 . . 7 ?
C119 C120 C121 C119 -178(5) . . . 7 ?
C120 C120 C121 C119 -1(2) 7 . . 7 ?
C118 C120 C121 C119 17.7(17) 7 . . 7 ?
C123 C124 C125 C126 154(4) . . . . ?
C124 C125 C126 C127 137(5) . . . . ?
C125 C126 C127 C128 -135(5) . . . . ?
C126 C127 C128 C128 80(6) . . . 2 ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.090

