# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_50411FU
_database_code_depnum_ccdc_archive 'CCDC 1469154'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        2Ni
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H77 Cl2.99 N6 Ni'
_chemical_formula_weight         1251.30

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'
Cl Cl 0.3639 0.7018 '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                   36.653(7)
_cell_length_b                   21.504(4)
_cell_length_c                   17.115(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.833(7)
_cell_angle_gamma                90
_cell_volume                     13330(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3878
_cell_measurement_theta_min      30.8
_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    1.247
_exptl_crystal_F_000             5279
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.887
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            41836
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.592
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_full        64.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11222
_reflns_number_gt                8478
_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)+(0.1571P)²+32.6841P] 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         11222
_refine_ls_number_parameters     968
_refine_ls_number_restraints     423
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2444
_refine_ls_wR_factor_gt          0.2260
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_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
C1 C 0.54101(10) 0.15810(16) 0.5528(2) 0.0273(8) Uani 1 1 d . . . . .
C2 C 0.50857(11) 0.18290(17) 0.5756(2) 0.0305(8) Uani 1 1 d . . . . .
H1 H 0.5011 0.2253 0.5726 0.037 Uiso 1 1 calc R U . . .
C3 C 0.48979(10) 0.13406(16) 0.6030(2) 0.0282(8) Uani 1 1 d . . . . .
C4 C 0.51084(10) 0.08028(15) 0.59282(19) 0.0239(7) Uani 1 1 d . . . . .
C5 C 0.49981(10) 0.02205(16) 0.61567(19) 0.0238(7) Uani 1 1 d . . . . .
C6 C 0.52064(10) -0.03028(15) 0.60621(19) 0.0235(7) Uani 1 1 d . . . . .
C7 C 0.51007(10) -0.08953(16) 0.63219(19) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.53771(10) -0.12961(16) 0.6207(2) 0.0266(8) Uani 1 1 d . . . . .
H2 H 0.5391 -0.1726 0.6333 0.032 Uiso 1 1 calc R U . . .
C9 C 0.56393(10) -0.09464(15) 0.5863(2) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.59570(10) -0.11961(16) 0.5634(2) 0.0280(8) Uani 1 1 d . . . . .
C11 C 0.61893(10) -0.08554(17) 0.5240(2) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.64918(11) -0.11171(18) 0.4913(2) 0.0355(9) Uani 1 1 d . . . . .
H3 H 0.6561 -0.1543 0.4925 0.043 Uiso 1 1 calc R U . . .
C13 C 0.66590(11) -0.06552(18) 0.4590(2) 0.0338(9) Uani 1 1 d . . . . .
H4 H 0.6866 -0.0692 0.4320 0.041 Uiso 1 1 calc R U . . .
C14 C 0.64685(10) -0.00906(17) 0.4724(2) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.66014(10) 0.04977(18) 0.4583(2) 0.0283(8) Uani 1 1 d . . . . .
C16 C 0.64303(10) 0.10321(17) 0.4816(2) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.65701(11) 0.16524(18) 0.4728(2) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.6795 0.1759 0.4551 0.040 Uiso 1 1 calc R U . . .
C89 C 0.63210(11) 0.20486(17) 0.4946(2) 0.0329(9) Uani 1 1 d . . . . .
H6 H 0.6340 0.2489 0.4963 0.039 Uiso 1 1 calc R U . . .
C19 C 0.60221(11) 0.16859(16) 0.5148(2) 0.0287(8) Uani 1 1 d . . . . .
C20 C 0.56983(11) 0.19419(16) 0.5316(2) 0.0278(8) Uani 1 1 d . . . . .
C21 C 0.45969(10) 0.12996(17) 0.6478(2) 0.0295(8) Uani 1 1 d . . . . .
C22 C 0.45175(10) 0.07164(16) 0.67886(19) 0.0258(8) Uani 1 1 d . . . . .
C23 C 0.43007(10) 0.06989(17) 0.74010(19) 0.0273(8) Uani 1 1 d . . . . .
H7 H 0.4273 0.0319 0.7669 0.033 Uiso 1 1 calc R U . . .
C24 C 0.41286(11) 0.12286(18) 0.7614(2) 0.0323(8) Uani 1 1 d . . . . .
H8 H 0.3979 0.1209 0.8020 0.039 Uiso 1 1 calc R U . . .
C25 C 0.41729(13) 0.17948(18) 0.7239(2) 0.0398(10) Uani 1 1 d . . . . .
H9 H 0.4038 0.2152 0.7355 0.048 Uiso 1 1 calc R U . . .
C26 C 0.44136(12) 0.18270(18) 0.6702(2) 0.0361(9) Uani 1 1 d . . . . .
H10 H 0.4457 0.2218 0.6475 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47495(10) -0.09651(16) 0.65828(19) 0.0253(7) Uani 1 1 d . . . . .
C28 C 0.45325(10) -0.04329(15) 0.66385(19) 0.0244(7) Uani 1 1 d . . . . .
C29 C 0.41649(10) -0.05151(17) 0.6762(2) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.4004 -0.0166 0.6737 0.033 Uiso 1 1 calc R U . . .
C30 C 0.40349(10) -0.10964(17) 0.6920(2) 0.0291(8) Uani 1 1 d . . . . .
H12 H 0.3789 -0.1140 0.7025 0.035 Uiso 1 1 calc R U . . .
C31 C 0.42583(11) -0.16184(17) 0.6926(2) 0.0313(8) Uani 1 1 d . . . . .
H13 H 0.4171 -0.2014 0.7060 0.038 Uiso 1 1 calc R U . . .
C32 C 0.46091(11) -0.15558(17) 0.6735(2) 0.0290(8) Uani 1 1 d . . . . .
H14 H 0.4758 -0.1915 0.6707 0.035 Uiso 1 1 calc R U . . .
C33 C 0.60614(11) -0.18529(17) 0.5858(2) 0.0315(8) Uani 1 1 d . . . . .
C34 C 0.58548(11) -0.23569(17) 0.5533(2) 0.0332(8) Uani 1 1 d . . . . .
H15 H 0.5642 -0.2288 0.5149 0.040 Uiso 1 1 calc R U . . .
C35 C 0.59560(12) -0.29640(18) 0.5763(3) 0.0394(9) Uani 1 1 d . . . . .
C36 C 0.62718(12) -0.30500(19) 0.6322(3) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.6343 -0.3461 0.6483 0.052 Uiso 1 1 calc R U . . .
C37 C 0.64875(12) -0.2548(2) 0.6655(2) 0.0395(9) Uani 1 1 d . . . . .
C38 C 0.63743(11) -0.19572(19) 0.6413(2) 0.0368(9) Uani 1 1 d . . . . .
H17 H 0.6515 -0.1611 0.6633 0.044 Uiso 1 1 calc R U . . .
C39 C 0.57216(14) -0.3512(2) 0.5412(3) 0.0497(11) Uani 1 1 d . . . . .
C40 C 0.5709(2) -0.3525(3) 0.4556(4) 0.0815(19) Uani 1 1 d . . . . .
H18 H 0.5620 -0.3123 0.4331 0.122 Uiso 1 1 calc R U . . .
H19 H 0.5957 -0.3605 0.4432 0.122 Uiso 1 1 calc R U . . .
H20 H 0.5541 -0.3855 0.4329 0.122 Uiso 1 1 calc R U . . .
C41 C 0.5857(2) -0.4123(3) 0.5781(4) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.5863 -0.4102 0.6355 0.136 Uiso 1 1 calc R U . . .
H22 H 0.5690 -0.4457 0.5562 0.136 Uiso 1 1 calc R U . . .
H23 H 0.6106 -0.4207 0.5665 0.136 Uiso 1 1 calc R U . . .
C42 C 0.53314(19) -0.3412(3) 0.5641(4) 0.0805(18) Uani 1 1 d . . . . .
H24 H 0.5350 -0.3406 0.6219 0.121 Uiso 1 1 calc R U . . .
H25 H 0.5230 -0.3016 0.5424 0.121 Uiso 1 1 calc R U . . .
H26 H 0.5169 -0.3753 0.5426 0.121 Uiso 1 1 calc R U . . .
C43 C 0.68383(14) -0.2646(2) 0.7249(3) 0.0540(12) Uani 1 1 d . . . . .
C44 C 0.6911(2) -0.3325(3) 0.7467(4) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.7138 -0.3358 0.7848 0.132 Uiso 1 1 calc R U . . .
H28 H 0.6704 -0.3490 0.7703 0.132 Uiso 1 1 calc R U . . .
H29 H 0.6937 -0.3563 0.6990 0.132 Uiso 1 1 calc R U . . .
C45 C 0.68070(16) -0.2278(3) 0.8004(3) 0.0642(15) Uani 1 1 d . . . . .
H30 H 0.6760 -0.1839 0.7871 0.096 Uiso 1 1 calc R U . . .
H31 H 0.6603 -0.2445 0.8249 0.096 Uiso 1 1 calc R U . . .
H32 H 0.7038 -0.2316 0.8374 0.096 Uiso 1 1 calc R U . . .
C46 C 0.71717(17) -0.2407(4) 0.6887(4) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.7134 -0.1969 0.6740 0.140 Uiso 1 1 calc R U . . .
H34 H 0.7396 -0.2449 0.7275 0.140 Uiso 1 1 calc R U . . .
H35 H 0.7197 -0.2653 0.6416 0.140 Uiso 1 1 calc R U . . .
C47 C 0.69219(11) 0.05506(19) 0.4154(2) 0.0328(8) Uani 1 1 d . . . . .
C48 C 0.68966(11) 0.03038(19) 0.3391(2) 0.0356(9) Uani 1 1 d . . . . .
H36 H 0.6673 0.0110 0.3161 0.043 Uiso 1 1 calc R U . . .
C49 C 0.71836(13) 0.0332(2) 0.2963(3) 0.0466(11) Uani 1 1 d . . . . .
C50 C 0.75042(14) 0.0639(3) 0.3299(3) 0.0618(14) Uani 1 1 d . . . . .
H37 H 0.7703 0.0669 0.3006 0.074 Uiso 1 1 calc R U . . .
C51 C 0.75432(13) 0.0905(3) 0.4053(3) 0.0556(13) Uani 1 1 d . . . . .
C52 C 0.72514(11) 0.0842(2) 0.4481(3) 0.0415(10) Uani 1 1 d . . . . .
H38 H 0.7277 0.1000 0.5005 0.050 Uiso 1 1 calc R U . . .
C53 C 0.71620(15) 0.0022(3) 0.2141(3) 0.0587(14) Uani 1 1 d . . . . .
C57 C 0.78942(16) 0.1277(4) 0.4366(4) 0.0786(19) Uani 1 1 d . U . . .
C61 C 0.56632(11) 0.26346(17) 0.5291(2) 0.0304(8) Uani 1 1 d . . . . .
C62 C 0.56698(11) 0.29544(17) 0.4596(2) 0.0299(8) Uani 1 1 d . . . . .
H48 H 0.5673 0.2727 0.4121 0.036 Uiso 1 1 calc R U . . .
C63 C 0.56713(11) 0.36060(17) 0.4568(2) 0.0314(8) Uani 1 1 d . . . . .
C64 C 0.56608(11) 0.39209(17) 0.5275(2) 0.0328(8) Uani 1 1 d . . . . .
H49 H 0.5667 0.4362 0.5273 0.039 Uiso 1 1 calc R U . . .
C65 C 0.56412(12) 0.36163(17) 0.5984(2) 0.0359(9) Uani 1 1 d . . . . .
C66 C 0.56451(12) 0.29662(17) 0.5983(2) 0.0352(9) Uani 1 1 d . . . . .
H50 H 0.5635 0.2747 0.6462 0.042 Uiso 1 1 calc R U . . .
C67 C 0.56978(12) 0.39547(19) 0.3794(2) 0.0374(9) Uani 1 1 d . . . . .
N1 N 0.54253(8) 0.09359(13) 0.56187(16) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.55346(8) -0.03250(13) 0.57680(16) 0.0245(6) Uani 1 1 d . . . . .
N3 N 0.61702(8) -0.02169(14) 0.51048(17) 0.0265(6) Uani 1 1 d . . . . .
N4 N 0.60995(8) 0.10538(13) 0.50982(16) 0.0263(6) Uani 1 1 d . . . . .
N5 N 0.46808(8) 0.01679(13) 0.65215(16) 0.0234(6) Uani 1 1 d . . . . .
Ni1 Ni 0.58065(2) 0.03623(2) 0.53886(3) 0.0235(2) Uani 1 1 d . . . . .
C68 C 0.5370(3) 0.3794(6) 0.3190(5) 0.064(3) Uani 0.540(9) 1 d . . P A 1
H51 H 0.5357 0.3341 0.3120 0.097 Uiso 0.540(9) 1 calc R U P A 1
H52 H 0.5144 0.3942 0.3371 0.097 Uiso 0.540(9) 1 calc R U P A 1
H53 H 0.5395 0.3992 0.2686 0.097 Uiso 0.540(9) 1 calc R U P A 1
C69 C 0.6051(3) 0.3748(4) 0.3480(5) 0.052(3) Uani 0.540(9) 1 d . . P A 1
H54 H 0.6267 0.3851 0.3869 0.078 Uiso 0.540(9) 1 calc R U P A 1
H55 H 0.6042 0.3298 0.3388 0.078 Uiso 0.540(9) 1 calc R U P A 1
H56 H 0.6067 0.3964 0.2982 0.078 Uiso 0.540(9) 1 calc R U P A 1
C70 C 0.5722(3) 0.4650(4) 0.3908(5) 0.057(3) Uani 0.540(9) 1 d . . P A 1
H57 H 0.5937 0.4751 0.4303 0.086 Uiso 0.540(9) 1 calc R U P A 1
H58 H 0.5748 0.4850 0.3405 0.086 Uiso 0.540(9) 1 calc R U P A 1
H59 H 0.5497 0.4801 0.4090 0.086 Uiso 0.540(9) 1 calc R U P A 1
C77 C 0.5386(3) 0.4468(4) 0.3649(6) 0.048(3) Uani 0.460(9) 1 d . . P A 2
H60 H 0.5407 0.4745 0.4108 0.072 Uiso 0.460(9) 1 calc R U P A 2
H61 H 0.5415 0.4710 0.3177 0.072 Uiso 0.460(9) 1 calc R U P A 2
H62 H 0.5143 0.4267 0.3572 0.072 Uiso 0.460(9) 1 calc R U P A 2
C78 C 0.6068(3) 0.4296(6) 0.3877(7) 0.059(3) Uani 0.460(9) 1 d . . P A 2
H63 H 0.6097 0.4556 0.4353 0.089 Uiso 0.460(9) 1 calc R U P A 2
H64 H 0.6269 0.3992 0.3920 0.089 Uiso 0.460(9) 1 calc R U P A 2
H65 H 0.6075 0.4560 0.3412 0.089 Uiso 0.460(9) 1 calc R U P A 2
C79 C 0.5645(5) 0.3548(5) 0.3059(6) 0.071(5) Uani 0.460(9) 1 d . . P A 2
H66 H 0.5407 0.3333 0.3015 0.106 Uiso 0.460(9) 1 calc R U P A 2
H67 H 0.5650 0.3808 0.2590 0.106 Uiso 0.460(9) 1 calc R U P A 2
H68 H 0.5845 0.3241 0.3098 0.106 Uiso 0.460(9) 1 calc R U P A 2
C54 C 0.7234(2) 0.0530(4) 0.1517(4) 0.067(2) Uani 0.740(11) 1 d . . P B 1
H69 H 0.7044 0.0854 0.1491 0.101 Uiso 0.740(11) 1 calc R U P B 1
H70 H 0.7478 0.0715 0.1675 0.101 Uiso 0.740(11) 1 calc R U P B 1
H71 H 0.7223 0.0335 0.0996 0.101 Uiso 0.740(11) 1 calc R U P B 1
C55 C 0.7441(2) -0.0459(4) 0.2181(4) 0.065(3) Uani 0.740(11) 1 d . . P B 1
H72 H 0.7684 -0.0280 0.2376 0.098 Uiso 0.740(11) 1 calc R U P B 1
H73 H 0.7386 -0.0787 0.2542 0.098 Uiso 0.740(11) 1 calc R U P B 1
H74 H 0.7441 -0.0634 0.1653 0.098 Uiso 0.740(11) 1 calc R U P B 1
C56 C 0.6772(2) -0.0216(5) 0.1841(4) 0.061(2) Uani 0.740(11) 1 d . . P B 1
H75 H 0.6596 0.0128 0.1827 0.091 Uiso 0.740(11) 1 calc R U P B 1
H76 H 0.6763 -0.0388 0.1308 0.091 Uiso 0.740(11) 1 calc R U P B 1
H77 H 0.6708 -0.0541 0.2197 0.091 Uiso 0.740(11) 1 calc R U P B 1
C80 C 0.7563(7) -0.0099(11) 0.1862(14) 0.064(6) Uani 0.260(11) 1 d . . P B 2
H78 H 0.7740 -0.0242 0.2315 0.096 Uiso 0.260(11) 1 calc R U P B 2
H79 H 0.7538 -0.0416 0.1446 0.096 Uiso 0.260(11) 1 calc R U P B 2
H80 H 0.7653 0.0289 0.1658 0.096 Uiso 0.260(11) 1 calc R U P B 2
C81 C 0.7096(7) -0.0807(9) 0.2338(15) 0.069(7) Uani 0.260(11) 1 d . . P B 2
H81 H 0.7302 -0.0956 0.2727 0.103 Uiso 0.260(11) 1 calc R U P B 2
H82 H 0.6864 -0.0863 0.2546 0.103 Uiso 0.260(11) 1 calc R U P B 2
H83 H 0.7088 -0.1043 0.1846 0.103 Uiso 0.260(11) 1 calc R U P B 2
C82 C 0.6893(10) 0.0212(19) 0.1634(14) 0.101(16) Uani 0.260(11) 1 d . . P B 2
H84 H 0.6897 -0.0003 0.1131 0.151 Uiso 0.260(11) 1 calc R U P B 2
H85 H 0.6660 0.0124 0.1826 0.151 Uiso 0.260(11) 1 calc R U P B 2
H86 H 0.6916 0.0661 0.1557 0.151 Uiso 0.260(11) 1 calc R U P B 2
Cl1 Cl 0.17357(19) 0.0689(4) 0.4049(4) 0.138(2) Uani 0.499(4) 1 d . U P C 1
Cl2 Cl 0.22230(16) 0.0658(3) 0.5512(4) 0.152(2) Uani 0.499(4) 1 d . U P C 1
Cl4 Cl 0.21192(15) 0.3202(3) 0.3730(5) 0.174(3) Uani 0.499(4) 1 d D U P C 1
Cl5 Cl 0.17151(17) 0.2983(4) 0.2161(5) 0.190(4) Uani 0.499(4) 1 d D U P C 1
Cl3 Cl 0.2381(2) 0.1539(4) 0.4633(5) 0.193(3) Uani 0.499(4) 1 d . U P C 1
C86 C 0.1801(3) 0.2998(7) 0.3184(8) 0.096(4) Uani 0.499(4) 1 d D U P C 1
Cl6 Cl 0.1603(3) 0.2305(6) 0.3407(9) 0.273(6) Uani 0.499(4) 1 d D U P C 1
C85 C 0.2073(5) 0.1089(7) 0.5068(12) 0.106(5) Uani 0.499(4) 1 d . U P C 1
C83 C 0.1506(5) 0.2294(7) 0.4181(16) 0.107(6) Uani 0.501(4) 1 d . U P C 2
C84 C 0.1725(4) 0.2090(6) 0.4733(8) 0.063(3) Uani 0.501(4) 1 d . U P C 2
N6 N 0.1810(3) 0.1628(7) 0.5073(6) 0.084(3) Uani 0.501(4) 1 d . U P C 2
C87 C 0.1867(4) 0.1482(8) 0.3362(7) 0.084(4) Uani 0.501(4) 1 d . U P C 2
C88 C 0.1646(7) 0.1146(16) 0.3819(17) 0.144(8) Uani 0.501(4) 1 d . U P C 2
N7 N 0.1749(8) 0.1835(14) 0.2958(15) 0.194(9) Uani 0.501(4) 1 d . U P C 2
C74 C 0.5674(6) 0.3567(12) 0.7489(16) 0.044(5) Uani 0.4217 1 d . U P D 1
H87 H 0.5446 0.3324 0.7398 0.067 Uiso 0.4217 1 calc R U P D 1
H88 H 0.5887 0.3285 0.7562 0.067 Uiso 0.4217 1 calc R U P D 1
H89 H 0.5678 0.3822 0.7965 0.067 Uiso 0.4217 1 calc R U P D 1
C71 C 0.5695(7) 0.3994(17) 0.677(2) 0.034(4) Uani 0.4217 1 d . U P D 1
C73 C 0.5354(8) 0.4428(16) 0.6690(19) 0.038(5) Uani 0.4217 1 d . U P D 1
H90 H 0.5128 0.4178 0.6584 0.058 Uiso 0.4217 1 calc R U P D 1
H91 H 0.5356 0.4661 0.7183 0.058 Uiso 0.4217 1 calc R U P D 1
H92 H 0.5362 0.4720 0.6252 0.058 Uiso 0.4217 1 calc R U P D 1
C72 C 0.6047(10) 0.436(2) 0.693(3) 0.044(6) Uani 0.4217 1 d . U P D 1
H93 H 0.6258 0.4072 0.6976 0.066 Uiso 0.4217 1 calc R U P D 1
H94 H 0.6060 0.4649 0.6494 0.066 Uiso 0.4217 1 calc R U P D 1
H95 H 0.6054 0.4590 0.7424 0.066 Uiso 0.4217 1 calc R U P D 1
C94 C 0.5525(4) 0.3599(9) 0.7421(13) 0.051(4) Uani 0.5783 1 d D U P D 2
H96 H 0.5494 0.3867 0.7869 0.077 Uiso 0.5783 1 calc R U P D 2
H97 H 0.5301 0.3349 0.7273 0.077 Uiso 0.5783 1 calc R U P D 2
H98 H 0.5737 0.3323 0.7570 0.077 Uiso 0.5783 1 calc R U P D 2
C93 C 0.5272(6) 0.4472(12) 0.6533(15) 0.048(5) Uani 0.5783 1 d D U P D 2
H99 H 0.5248 0.4709 0.7012 0.072 Uiso 0.5783 1 calc R U P D 2
H100 H 0.5323 0.4758 0.6118 0.072 Uiso 0.5783 1 calc R U P D 2
H101 H 0.5041 0.4249 0.6353 0.072 Uiso 0.5783 1 calc R U P D 2
C92 C 0.5590(5) 0.4002(12) 0.6716(15) 0.037(4) Uani 0.5783 1 d D U P D 2
C91 C 0.5953(6) 0.4365(16) 0.693(2) 0.049(6) Uani 0.5783 1 d D U P D 2
H102 H 0.5939 0.4622 0.7400 0.074 Uiso 0.5783 1 calc R U P D 2
H103 H 0.6159 0.4071 0.7050 0.074 Uiso 0.5783 1 calc R U P D 2
H104 H 0.5992 0.4631 0.6490 0.074 Uiso 0.5783 1 calc R U P D 2
C58 C 0.7924(7) 0.1534(10) 0.5207(14) 0.050(4) Uani 0.51(3) 1 d . U P E 1
H105 H 0.7845 0.1215 0.5555 0.074 Uiso 0.51(3) 1 calc R U P E 1
H106 H 0.8181 0.1650 0.5398 0.074 Uiso 0.51(3) 1 calc R U P E 1
H107 H 0.7765 0.1901 0.5206 0.074 Uiso 0.51(3) 1 calc R U P E 1
C59 C 0.8000(6) 0.1683(14) 0.3758(10) 0.107(8) Uani 0.51(3) 1 d . U P E 1
H108 H 0.7967 0.1462 0.3251 0.161 Uiso 0.51(3) 1 calc R U P E 1
H109 H 0.7843 0.2055 0.3710 0.161 Uiso 0.51(3) 1 calc R U P E 1
H110 H 0.8259 0.1805 0.3902 0.161 Uiso 0.51(3) 1 calc R U P E 1
C60 C 0.8240(5) 0.0702(13) 0.4457(15) 0.095(6) Uani 0.51(3) 1 d . U P E 1
H111 H 0.8195 0.0399 0.4859 0.142 Uiso 0.51(3) 1 calc R U P E 1
H112 H 0.8235 0.0491 0.3948 0.142 Uiso 0.51(3) 1 calc R U P E 1
H113 H 0.8482 0.0897 0.4614 0.142 Uiso 0.51(3) 1 calc R U P E 1
C95 C 0.8232(5) 0.1051(12) 0.4222(12) 0.074(5) Uani 0.49(3) 1 d . U P E 2
H114 H 0.8221 0.0976 0.3654 0.112 Uiso 0.49(3) 1 calc R U P E 2
H115 H 0.8425 0.1356 0.4399 0.112 Uiso 0.49(3) 1 calc R U P E 2
H116 H 0.8287 0.0660 0.4510 0.112 Uiso 0.49(3) 1 calc R U P E 2
C96 C 0.7832(8) 0.2023(11) 0.397(2) 0.134(10) Uani 0.49(3) 1 d . U P E 2
H117 H 0.7821 0.2002 0.3393 0.202 Uiso 0.49(3) 1 calc R U P E 2
H118 H 0.7600 0.2197 0.4091 0.202 Uiso 0.49(3) 1 calc R U P E 2
H119 H 0.8038 0.2288 0.4195 0.202 Uiso 0.49(3) 1 calc R U P E 2
C97 C 0.7902(10) 0.1378(18) 0.511(2) 0.116(11) Uani 0.49(3) 1 d . U P E 2
H120 H 0.7662 0.1538 0.5204 0.174 Uiso 0.49(3) 1 calc R U P E 2
H121 H 0.7956 0.0989 0.5405 0.174 Uiso 0.49(3) 1 calc R U P E 2
H122 H 0.8094 0.1685 0.5295 0.174 Uiso 0.49(3) 1 calc R U P E 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
C1 N1 1.396(4) . ?
C1 C20 1.403(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.377(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.416(5) . ?
C3 C21 1.440(5) . ?
C4 N1 1.378(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.383(5) . ?
C5 N5 1.407(5) . ?
C6 N2 1.374(5) . ?
C6 C7 1.423(5) . ?
C7 C8 1.367(5) . ?
C7 C27 1.434(5) . ?
C8 C9 1.417(5) . ?
C8 H2 0.9500 . ?
C9 C10 1.392(5) . ?
C9 N2 1.393(4) . ?
C10 C11 1.375(5) . ?
C10 C33 1.498(5) . ?
C11 N3 1.392(5) . ?
C11 C12 1.432(6) . ?
C12 C13 1.331(6) . ?
C12 H3 0.9500 . ?
C13 C14 1.437(5) . ?
C13 H4 0.9500 . ?
C14 N3 1.383(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.396(5) . ?
C15 C47 1.483(5) . ?
C16 N4 1.373(5) . ?
C16 C17 1.445(5) . ?
C17 C89 1.343(6) . ?
C17 H5 0.9500 . ?
C89 C19 1.430(5) . ?
C89 H6 0.9500 . ?
C19 C20 1.378(6) . ?
C19 N4 1.394(5) . ?
C20 C61 1.495(5) . ?
C21 C26 1.401(5) . ?
C21 C22 1.410(5) . ?
C22 C23 1.410(5) . ?
C22 N5 1.429(5) . ?
C23 C24 1.378(5) . ?
C23 H7 0.9500 . ?
C24 C25 1.398(6) . ?
C24 H8 0.9500 . ?
C25 C26 1.370(6) . ?
C25 H9 0.9500 . ?
C26 H10 0.9500 . ?
C27 C28 1.405(5) . ?
C27 C32 1.410(5) . ?
C28 C29 1.407(5) . ?
C28 N5 1.428(4) . ?
C29 C30 1.379(5) . ?
C29 H11 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H12 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H13 0.9500 . ?
C32 H14 0.9500 . ?
C33 C34 1.388(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.397(5) . ?
C34 H15 0.9500 . ?
C35 C36 1.396(6) . ?
C35 C39 1.525(6) . ?
C36 C37 1.405(6) . ?
C36 H16 0.9500 . ?
C37 C38 1.381(6) . ?
C37 C43 1.526(6) . ?
C38 H17 0.9500 . ?
C39 C40 1.460(8) . ?
C39 C41 1.509(7) . ?
C39 C42 1.555(8) . ?
C40 H18 0.9800 . ?
C40 H19 0.9800 . ?
C40 H20 0.9800 . ?
C41 H21 0.9800 . ?
C41 H22 0.9800 . ?
C41 H23 0.9800 . ?
C42 H24 0.9800 . ?
C42 H25 0.9800 . ?
C42 H26 0.9800 . ?
C43 C44 1.520(7) . ?
C43 C45 1.533(7) . ?
C43 C46 1.540(9) . ?
C44 H27 0.9800 . ?
C44 H28 0.9800 . ?
C44 H29 0.9800 . ?
C45 H30 0.9800 . ?
C45 H31 0.9800 . ?
C45 H32 0.9800 . ?
C46 H33 0.9800 . ?
C46 H34 0.9800 . ?
C46 H35 0.9800 . ?
C47 C52 1.399(6) . ?
C47 C48 1.399(6) . ?
C48 C49 1.373(6) . ?
C48 H36 0.9500 . ?
C49 C50 1.393(7) . ?
C49 C53 1.547(6) . ?
C50 C51 1.398(7) . ?
C50 H37 0.9500 . ?
C51 C52 1.393(7) . ?
C51 C57 1.540(7) . ?
C52 H38 0.9500 . ?
C53 C82 1.27(2) . ?
C53 C55 1.448(9) . ?
C53 C56 1.531(10) . ?
C53 C54 1.576(9) . ?
C53 C80 1.64(2) . ?
C53 C81 1.84(2) . ?
C57 C97 1.29(4) . ?
C57 C95 1.386(19) . ?
C57 C59 1.456(18) . ?
C57 C58 1.53(2) . ?
C57 C96 1.74(2) . ?
C57 C60 1.76(2) . ?
C61 C62 1.377(5) . ?
C61 C66 1.394(5) . ?
C62 C63 1.402(5) . ?
C62 H48 0.9500 . ?
C63 C64 1.393(5) . ?
C63 C67 1.538(5) . ?
C64 C65 1.390(5) . ?
C64 H49 0.9500 . ?
C65 C66 1.398(5) . ?
C65 C92 1.54(3) . ?
C65 C71 1.55(4) . ?
C66 H50 0.9500 . ?
C67 C68 1.499(10) . ?
C67 C70 1.509(9) . ?
C67 C79 1.520(12) . ?
C67 C78 1.531(12) . ?
C67 C69 1.541(10) . ?
C67 C77 1.580(11) . ?
N1 Ni1 1.949(3) . ?
N2 Ni1 1.949(3) . ?
N3 Ni1 1.940(3) . ?
N4 Ni1 1.943(3) . ?
C68 H51 0.9800 . ?
C68 H52 0.9800 . ?
C68 H53 0.9800 . ?
C69 H54 0.9800 . ?
C69 H55 0.9800 . ?
C69 H56 0.9800 . ?
C70 H57 0.9800 . ?
C70 H58 0.9800 . ?
C70 H59 0.9800 . ?
C77 H60 0.9800 . ?
C77 H61 0.9800 . ?
C77 H62 0.9800 . ?
C78 H63 0.9800 . ?
C78 H64 0.9800 . ?
C78 H65 0.9800 . ?
C79 H66 0.9800 . ?
C79 H67 0.9800 . ?
C79 H68 0.9800 . ?
C54 H69 0.9800 . ?
C54 H70 0.9800 . ?
C54 H71 0.9800 . ?
C55 H72 0.9800 . ?
C55 H73 0.9800 . ?
C55 H74 0.9800 . ?
C56 H75 0.9800 . ?
C56 H76 0.9800 . ?
C56 H77 0.9800 . ?
C80 H78 0.9800 . ?
C80 H79 0.9800 . ?
C80 H80 0.9800 . ?
C81 H81 0.9800 . ?
C81 H82 0.9800 . ?
C81 H83 0.9800 . ?
C82 H84 0.9800 . ?
C82 H85 0.9800 . ?
C82 H86 0.9800 . ?
Cl1 C85 2.16(2) . ?
Cl2 C85 1.27(2) . ?
Cl4 C86 1.446(12) . ?
Cl5 C86 1.730(14) . ?
Cl3 C85 1.739(17) . ?
C86 Cl6 1.726(15) . ?
C83 C84 1.22(3) . ?
C84 N6 1.168(17) . ?
C87 N7 1.07(3) . ?
C87 C88 1.41(4) . ?
C74 C71 1.55(3) . ?
C74 H87 0.9800 . ?
C74 H88 0.9800 . ?
C74 H89 0.9800 . ?
C71 C72 1.50(3) . ?
C71 C73 1.55(3) . ?
C73 H90 0.9800 . ?
C73 H91 0.9800 . ?
C73 H92 0.9800 . ?
C72 H93 0.9800 . ?
C72 H94 0.9800 . ?
C72 H95 0.9800 . ?
C94 C92 1.535(18) . ?
C94 H96 0.9800 . ?
C94 H97 0.9800 . ?
C94 H98 0.9800 . ?
C93 C92 1.541(18) . ?
C93 H99 0.9800 . ?
C93 H100 0.9800 . ?
C93 H101 0.9800 . ?
C92 C91 1.535(18) . ?
C91 H102 0.9800 . ?
C91 H103 0.9800 . ?
C91 H104 0.9800 . ?
C58 H105 0.9800 . ?
C58 H106 0.9800 . ?
C58 H107 0.9800 . ?
C59 H108 0.9800 . ?
C59 H109 0.9800 . ?
C59 H110 0.9800 . ?
C60 H111 0.9800 . ?
C60 H112 0.9800 . ?
C60 H113 0.9800 . ?
C95 H114 0.9800 . ?
C95 H115 0.9800 . ?
C95 H116 0.9800 . ?
C96 H117 0.9800 . ?
C96 H118 0.9800 . ?
C96 H119 0.9800 . ?
C97 H120 0.9800 . ?
C97 H121 0.9800 . ?
C97 H122 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
N1 C1 C20 124.0(3) . . ?
N1 C1 C2 111.4(3) . . ?
C20 C1 C2 124.2(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H1 126.5 . . ?
C1 C2 H1 126.5 . . ?
C2 C3 C4 105.7(3) . . ?
C2 C3 C21 133.8(3) . . ?
C4 C3 C21 119.5(3) . . ?
N1 C4 C5 126.4(3) . . ?
N1 C4 C3 112.6(3) . . ?
C5 C4 C3 120.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 N5 119.7(3) . . ?
C4 C5 N5 119.6(3) . . ?
N2 C6 C5 126.9(3) . . ?
N2 C6 C7 112.3(3) . . ?
C5 C6 C7 120.7(3) . . ?
C8 C7 C6 106.0(3) . . ?
C8 C7 C27 134.4(3) . . ?
C6 C7 C27 119.4(3) . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H2 126.6 . . ?
C9 C8 H2 126.6 . . ?
C10 C9 N2 124.3(3) . . ?
C10 C9 C8 124.2(3) . . ?
N2 C9 C8 111.4(3) . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 C33 118.3(3) . . ?
C9 C10 C33 118.9(3) . . ?
C10 C11 N3 126.0(3) . . ?
C10 C11 C12 123.8(3) . . ?
N3 C11 C12 110.1(3) . . ?
C13 C12 C11 107.6(4) . . ?
C13 C12 H3 126.2 . . ?
C11 C12 H3 126.2 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H4 126.3 . . ?
C14 C13 H4 126.3 . . ?
N3 C14 C15 125.7(3) . . ?
N3 C14 C13 110.4(3) . . ?
C15 C14 C13 123.4(4) . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 C47 118.8(3) . . ?
C16 C15 C47 120.2(3) . . ?
N4 C16 C15 126.0(3) . . ?
N4 C16 C17 110.6(3) . . ?
C15 C16 C17 123.2(4) . . ?
C89 C17 C16 106.8(3) . . ?
C89 C17 H5 126.6 . . ?
C16 C17 H5 126.6 . . ?
C17 C89 C19 107.4(3) . . ?
C17 C89 H6 126.3 . . ?
C19 C89 H6 126.3 . . ?
C20 C19 N4 126.3(3) . . ?
C20 C19 C89 123.3(3) . . ?
N4 C19 C89 110.3(3) . . ?
C19 C20 C1 122.7(3) . . ?
C19 C20 C61 117.7(3) . . ?
C1 C20 C61 119.6(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 C3 122.3(3) . . ?
C22 C21 C3 118.3(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 N5 119.5(3) . . ?
C23 C22 N5 121.8(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H7 119.7 . . ?
C22 C23 H7 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H8 119.7 . . ?
C25 C24 H8 119.7 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H9 120.5 . . ?
C24 C25 H9 120.5 . . ?
C25 C26 C21 121.8(4) . . ?
C25 C26 H10 119.1 . . ?
C21 C26 H10 119.1 . . ?
C28 C27 C32 119.6(3) . . ?
C28 C27 C7 118.7(3) . . ?
C32 C27 C7 121.5(3) . . ?
C27 C28 C29 118.2(3) . . ?
C27 C28 N5 119.7(3) . . ?
C29 C28 N5 121.9(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H11 119.6 . . ?
C28 C29 H11 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H12 119.6 . . ?
C31 C30 H12 119.6 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H13 120.4 . . ?
C30 C31 H13 120.4 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H14 119.6 . . ?
C27 C32 H14 119.6 . . ?
C34 C33 C38 119.3(4) . . ?
C34 C33 C10 122.1(3) . . ?
C38 C33 C10 118.6(3) . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H15 119.6 . . ?
C35 C34 H15 119.6 . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 C39 121.7(4) . . ?
C34 C35 C39 120.1(4) . . ?
C35 C36 C37 122.1(4) . . ?
C35 C36 H16 118.9 . . ?
C37 C36 H16 118.9 . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C43 120.6(4) . . ?
C36 C37 C43 121.9(4) . . ?
C37 C38 C33 122.1(4) . . ?
C37 C38 H17 118.9 . . ?
C33 C38 H17 118.9 . . ?
C40 C39 C41 111.1(5) . . ?
C40 C39 C35 109.9(4) . . ?
C41 C39 C35 112.2(4) . . ?
C40 C39 C42 111.6(5) . . ?
C41 C39 C42 105.7(5) . . ?
C35 C39 C42 106.2(4) . . ?
C39 C40 H18 109.5 . . ?
C39 C40 H19 109.5 . . ?
H18 C40 H19 109.5 . . ?
C39 C40 H20 109.5 . . ?
H18 C40 H20 109.5 . . ?
H19 C40 H20 109.5 . . ?
C39 C41 H21 109.5 . . ?
C39 C41 H22 109.5 . . ?
H21 C41 H22 109.5 . . ?
C39 C41 H23 109.5 . . ?
H21 C41 H23 109.5 . . ?
H22 C41 H23 109.5 . . ?
C39 C42 H24 109.5 . . ?
C39 C42 H25 109.5 . . ?
H24 C42 H25 109.5 . . ?
C39 C42 H26 109.5 . . ?
H24 C42 H26 109.5 . . ?
H25 C42 H26 109.5 . . ?
C44 C43 C37 113.1(5) . . ?
C44 C43 C45 108.7(4) . . ?
C37 C43 C45 109.0(4) . . ?
C44 C43 C46 107.4(5) . . ?
C37 C43 C46 109.0(4) . . ?
C45 C43 C46 109.5(5) . . ?
C43 C44 H27 109.5 . . ?
C43 C44 H28 109.5 . . ?
H27 C44 H28 109.5 . . ?
C43 C44 H29 109.5 . . ?
H27 C44 H29 109.5 . . ?
H28 C44 H29 109.5 . . ?
C43 C45 H30 109.5 . . ?
C43 C45 H31 109.5 . . ?
H30 C45 H31 109.5 . . ?
C43 C45 H32 109.5 . . ?
H30 C45 H32 109.5 . . ?
H31 C45 H32 109.5 . . ?
C43 C46 H33 109.5 . . ?
C43 C46 H34 109.5 . . ?
H33 C46 H34 109.5 . . ?
C43 C46 H35 109.5 . . ?
H33 C46 H35 109.5 . . ?
H34 C46 H35 109.5 . . ?
C52 C47 C48 118.2(4) . . ?
C52 C47 C15 122.5(3) . . ?
C48 C47 C15 119.3(3) . . ?
C49 C48 C47 122.4(4) . . ?
C49 C48 H36 118.8 . . ?
C47 C48 H36 118.8 . . ?
C48 C49 C50 117.8(4) . . ?
C48 C49 C53 122.0(4) . . ?
C50 C49 C53 120.1(4) . . ?
C49 C50 C51 122.4(4) . . ?
C49 C50 H37 118.8 . . ?
C51 C50 H37 118.8 . . ?
C52 C51 C50 117.9(4) . . ?
C52 C51 C57 122.3(5) . . ?
C50 C51 C57 119.7(5) . . ?
C51 C52 C47 121.2(4) . . ?
C51 C52 H38 119.4 . . ?
C47 C52 H38 119.4 . . ?
C55 C53 C56 113.1(7) . . ?
C82 C53 C49 114.0(12) . . ?
C55 C53 C49 109.1(5) . . ?
C56 C53 C49 111.3(4) . . ?
C55 C53 C54 109.7(6) . . ?
C56 C53 C54 104.4(6) . . ?
C49 C53 C54 109.2(5) . . ?
C82 C53 C80 119.2(19) . . ?
C49 C53 C80 114.3(9) . . ?
C82 C53 C81 109(2) . . ?
C49 C53 C81 103.9(8) . . ?
C80 C53 C81 92.8(12) . . ?
C97 C57 C95 110.5(19) . . ?
C59 C57 C58 117.9(13) . . ?
C97 C57 C51 108.8(16) . . ?
C95 C57 C51 118.4(10) . . ?
C59 C57 C51 111.2(8) . . ?
C58 C57 C51 116.8(10) . . ?
C97 C57 C96 102(2) . . ?
C95 C57 C96 108.7(12) . . ?
C51 C57 C96 106.8(8) . . ?
C59 C57 C60 102.6(13) . . ?
C58 C57 C60 103.0(12) . . ?
C51 C57 C60 102.5(9) . . ?
C62 C61 C66 119.2(3) . . ?
C62 C61 C20 120.6(3) . . ?
C66 C61 C20 120.0(3) . . ?
C61 C62 C63 121.9(3) . . ?
C61 C62 H48 119.0 . . ?
C63 C62 H48 119.0 . . ?
C64 C63 C62 117.1(3) . . ?
C64 C63 C67 121.7(3) . . ?
C62 C63 C67 121.2(3) . . ?
C65 C64 C63 122.8(3) . . ?
C65 C64 H49 118.6 . . ?
C63 C64 H49 118.6 . . ?
C64 C65 C66 117.9(3) . . ?
C64 C65 C92 119.0(9) . . ?
C66 C65 C92 122.9(9) . . ?
C64 C65 C71 119.3(12) . . ?
C66 C65 C71 121.5(12) . . ?
C61 C66 C65 120.9(3) . . ?
C61 C66 H50 119.5 . . ?
C65 C66 H50 119.5 . . ?
C68 C67 C70 110.1(7) . . ?
C79 C67 C78 110.6(9) . . ?
C68 C67 C63 109.3(5) . . ?
C70 C67 C63 112.4(4) . . ?
C79 C67 C63 114.6(5) . . ?
C78 C67 C63 109.0(5) . . ?
C68 C67 C69 108.6(7) . . ?
C70 C67 C69 107.2(6) . . ?
C63 C67 C69 109.1(4) . . ?
C79 C67 C77 106.0(7) . . ?
C78 C67 C77 106.8(6) . . ?
C63 C67 C77 109.6(5) . . ?
C4 N1 C1 103.2(3) . . ?
C4 N1 Ni1 128.2(2) . . ?
C1 N1 Ni1 128.6(2) . . ?
C6 N2 C9 103.4(3) . . ?
C6 N2 Ni1 128.1(2) . . ?
C9 N2 Ni1 128.4(3) . . ?
C14 N3 C11 104.4(3) . . ?
C14 N3 Ni1 128.0(2) . . ?
C11 N3 Ni1 127.6(3) . . ?
C16 N4 C19 104.7(3) . . ?
C16 N4 Ni1 128.1(2) . . ?
C19 N4 Ni1 127.2(3) . . ?
C5 N5 C28 119.6(3) . . ?
C5 N5 C22 119.4(3) . . ?
C28 N5 C22 121.0(3) . . ?
N3 Ni1 N4 89.96(13) . . ?
N3 Ni1 N2 90.16(13) . . ?
N4 Ni1 N2 175.29(12) . . ?
N3 Ni1 N1 176.93(12) . . ?
N4 Ni1 N1 90.51(13) . . ?
N2 Ni1 N1 89.62(12) . . ?
C67 C68 H51 109.5 . . ?
C67 C68 H52 109.5 . . ?
H51 C68 H52 109.5 . . ?
C67 C68 H53 109.5 . . ?
H51 C68 H53 109.5 . . ?
H52 C68 H53 109.5 . . ?
C67 C69 H54 109.5 . . ?
C67 C69 H55 109.5 . . ?
H54 C69 H55 109.5 . . ?
C67 C69 H56 109.5 . . ?
H54 C69 H56 109.5 . . ?
H55 C69 H56 109.5 . . ?
C67 C70 H57 109.5 . . ?
C67 C70 H58 109.5 . . ?
H57 C70 H58 109.5 . . ?
C67 C70 H59 109.5 . . ?
H57 C70 H59 109.5 . . ?
H58 C70 H59 109.5 . . ?
C67 C77 H60 109.5 . . ?
C67 C77 H61 109.5 . . ?
H60 C77 H61 109.5 . . ?
C67 C77 H62 109.5 . . ?
H60 C77 H62 109.5 . . ?
H61 C77 H62 109.5 . . ?
C67 C78 H63 109.5 . . ?
C67 C78 H64 109.5 . . ?
H63 C78 H64 109.5 . . ?
C67 C78 H65 109.5 . . ?
H63 C78 H65 109.5 . . ?
H64 C78 H65 109.5 . . ?
C67 C79 H66 109.5 . . ?
C67 C79 H67 109.5 . . ?
H66 C79 H67 109.5 . . ?
C67 C79 H68 109.5 . . ?
H66 C79 H68 109.5 . . ?
H67 C79 H68 109.5 . . ?
C53 C54 H69 109.5 . . ?
C53 C54 H70 109.5 . . ?
H69 C54 H70 109.5 . . ?
C53 C54 H71 109.5 . . ?
H69 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C53 C55 H72 109.5 . . ?
C53 C55 H73 109.5 . . ?
H72 C55 H73 109.5 . . ?
C53 C55 H74 109.5 . . ?
H72 C55 H74 109.5 . . ?
H73 C55 H74 109.5 . . ?
C53 C56 H75 109.5 . . ?
C53 C56 H76 109.5 . . ?
H75 C56 H76 109.5 . . ?
C53 C56 H77 109.5 . . ?
H75 C56 H77 109.5 . . ?
H76 C56 H77 109.5 . . ?
C53 C80 H78 109.5 . . ?
C53 C80 H79 109.5 . . ?
H78 C80 H79 109.5 . . ?
C53 C80 H80 109.5 . . ?
H78 C80 H80 109.5 . . ?
H79 C80 H80 109.5 . . ?
C53 C81 H81 109.5 . . ?
C53 C81 H82 109.5 . . ?
H81 C81 H82 109.5 . . ?
C53 C81 H83 109.5 . . ?
H81 C81 H83 109.5 . . ?
H82 C81 H83 109.5 . . ?
C53 C82 H84 109.5 . . ?
C53 C82 H85 109.5 . . ?
H84 C82 H85 109.5 . . ?
C53 C82 H86 109.5 . . ?
H84 C82 H86 109.5 . . ?
H85 C82 H86 109.5 . . ?
Cl4 C86 Cl6 116.3(10) . . ?
Cl4 C86 Cl5 131.5(9) . . ?
Cl6 C86 Cl5 101.0(8) . . ?
Cl2 C85 Cl3 114.3(14) . . ?
Cl2 C85 Cl1 109.6(9) . . ?
Cl3 C85 Cl1 101.8(10) . . ?
N6 C84 C83 141.5(14) . . ?
N7 C87 C88 121(2) . . ?
C71 C74 H87 109.5 . . ?
C71 C74 H88 109.5 . . ?
H87 C74 H88 109.5 . . ?
C71 C74 H89 109.5 . . ?
H87 C74 H89 109.5 . . ?
H88 C74 H89 109.5 . . ?
C72 C71 C73 111(2) . . ?
C72 C71 C74 108(2) . . ?
C73 C71 C74 107(2) . . ?
C72 C71 C65 115(3) . . ?
C73 C71 C65 104(2) . . ?
C74 C71 C65 111(2) . . ?
C71 C73 H90 109.5 . . ?
C71 C73 H91 109.5 . . ?
H90 C73 H91 109.5 . . ?
C71 C73 H92 109.5 . . ?
H90 C73 H92 109.5 . . ?
H91 C73 H92 109.5 . . ?
C71 C72 H93 109.5 . . ?
C71 C72 H94 109.5 . . ?
H93 C72 H94 109.5 . . ?
C71 C72 H95 109.5 . . ?
H93 C72 H95 109.5 . . ?
H94 C72 H95 109.5 . . ?
C92 C94 H96 109.5 . . ?
C92 C94 H97 109.5 . . ?
H96 C94 H97 109.5 . . ?
C92 C94 H98 109.5 . . ?
H96 C94 H98 109.5 . . ?
H97 C94 H98 109.5 . . ?
C92 C93 H99 109.5 . . ?
C92 C93 H100 109.5 . . ?
H99 C93 H100 109.5 . . ?
C92 C93 H101 109.5 . . ?
H99 C93 H101 109.5 . . ?
H100 C93 H101 109.5 . . ?
C65 C92 C94 112.9(17) . . ?
C65 C92 C91 105(2) . . ?
C94 C92 C91 109.3(16) . . ?
C65 C92 C93 111.8(17) . . ?
C94 C92 C93 109.0(14) . . ?
C91 C92 C93 108.5(16) . . ?
C92 C91 H102 109.5 . . ?
C92 C91 H103 109.5 . . ?
H102 C91 H103 109.5 . . ?
C92 C91 H104 109.5 . . ?
H102 C91 H104 109.5 . . ?
H103 C91 H104 109.5 . . ?
C57 C58 H105 109.5 . . ?
C57 C58 H106 109.5 . . ?
H105 C58 H106 109.5 . . ?
C57 C58 H107 109.5 . . ?
H105 C58 H107 109.5 . . ?
H106 C58 H107 109.5 . . ?
C57 C59 H108 109.5 . . ?
C57 C59 H109 109.5 . . ?
H108 C59 H109 109.5 . . ?
C57 C59 H110 109.5 . . ?
H108 C59 H110 109.5 . . ?
H109 C59 H110 109.5 . . ?
C57 C60 H111 109.5 . . ?
C57 C60 H112 109.5 . . ?
H111 C60 H112 109.5 . . ?
C57 C60 H113 109.5 . . ?
H111 C60 H113 109.5 . . ?
H112 C60 H113 109.5 . . ?
C57 C95 H114 109.5 . . ?
C57 C95 H115 109.5 . . ?
H114 C95 H115 109.5 . . ?
C57 C95 H116 109.5 . . ?
H114 C95 H116 109.5 . . ?
H115 C95 H116 109.5 . . ?
C57 C96 H117 109.5 . . ?
C57 C96 H118 109.5 . . ?
H117 C96 H118 109.5 . . ?
C57 C96 H119 109.5 . . ?
H117 C96 H119 109.5 . . ?
H118 C96 H119 109.5 . . ?
C57 C97 H120 109.5 . . ?
C57 C97 H121 109.5 . . ?
H120 C97 H121 109.5 . . ?
C57 C97 H122 109.5 . . ?
H120 C97 H122 109.5 . . ?
H121 C97 H122 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
N1 C1 C2 C3 2.7(4) . . . . ?
C20 C1 C2 C3 -171.2(3) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C1 C2 C3 C21 165.7(4) . . . . ?
C2 C3 C4 N1 1.5(4) . . . . ?
C21 C3 C4 N1 -168.7(3) . . . . ?
C2 C3 C4 C5 179.2(3) . . . . ?
C21 C3 C4 C5 9.1(5) . . . . ?
N1 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
N1 C4 C5 N5 175.0(3) . . . . ?
C3 C4 C5 N5 -2.4(5) . . . . ?
C4 C5 C6 N2 1.6(5) . . . . ?
N5 C5 C6 N2 -175.4(3) . . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
N5 C5 C6 C7 0.7(5) . . . . ?
N2 C6 C7 C8 1.7(4) . . . . ?
C5 C6 C7 C8 -174.9(3) . . . . ?
N2 C6 C7 C27 -174.7(3) . . . . ?
C5 C6 C7 C27 8.7(5) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C27 C7 C8 C9 174.2(4) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C7 C8 C9 N2 0.8(4) . . . . ?
N2 C9 C10 C11 -4.3(5) . . . . ?
C8 C9 C10 C11 174.2(3) . . . . ?
N2 C9 C10 C33 172.7(3) . . . . ?
C8 C9 C10 C33 -8.8(5) . . . . ?
C9 C10 C11 N3 8.4(6) . . . . ?
C33 C10 C11 N3 -168.6(3) . . . . ?
C9 C10 C11 C12 -172.1(3) . . . . ?
C33 C10 C11 C12 11.0(5) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
N3 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C12 C13 C14 N3 -2.7(4) . . . . ?
C12 C13 C14 C15 169.2(3) . . . . ?
N3 C14 C15 C16 -1.2(5) . . . . ?
C13 C14 C15 C16 -171.8(3) . . . . ?
N3 C14 C15 C47 -179.1(3) . . . . ?
C13 C14 C15 C47 10.3(5) . . . . ?
C14 C15 C16 N4 -9.1(5) . . . . ?
C47 C15 C16 N4 168.7(3) . . . . ?
C14 C15 C16 C17 176.1(3) . . . . ?
C47 C15 C16 C17 -6.1(5) . . . . ?
N4 C16 C17 C89 -0.9(4) . . . . ?
C15 C16 C17 C89 174.6(3) . . . . ?
C16 C17 C89 C19 -1.6(4) . . . . ?
C17 C89 C19 C20 -172.7(3) . . . . ?
C17 C89 C19 N4 3.6(4) . . . . ?
N4 C19 C20 C1 5.7(6) . . . . ?
C89 C19 C20 C1 -178.7(3) . . . . ?
N4 C19 C20 C61 -176.3(3) . . . . ?
C89 C19 C20 C61 -0.6(5) . . . . ?
N1 C1 C20 C19 2.3(5) . . . . ?
C2 C1 C20 C19 175.5(3) . . . . ?
N1 C1 C20 C61 -175.7(3) . . . . ?
C2 C1 C20 C61 -2.6(5) . . . . ?
C2 C3 C21 C26 3.4(6) . . . . ?
C4 C3 C21 C26 170.2(3) . . . . ?
C2 C3 C21 C22 -168.0(4) . . . . ?
C4 C3 C21 C22 -1.2(5) . . . . ?
C26 C21 C22 C23 -9.5(5) . . . . ?
C3 C21 C22 C23 162.2(3) . . . . ?
C26 C21 C22 N5 175.3(3) . . . . ?
C3 C21 C22 N5 -12.9(5) . . . . ?
C21 C22 C23 C24 8.8(5) . . . . ?
N5 C22 C23 C24 -176.1(3) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -5.3(6) . . . . ?
C24 C25 C26 C21 4.5(6) . . . . ?
C22 C21 C26 C25 2.9(6) . . . . ?
C3 C21 C26 C25 -168.4(4) . . . . ?
C8 C7 C27 C28 179.4(4) . . . . ?
C6 C7 C27 C28 -5.4(5) . . . . ?
C8 C7 C27 C32 -4.6(6) . . . . ?
C6 C7 C27 C32 170.6(3) . . . . ?
C32 C27 C28 C29 -6.8(5) . . . . ?
C7 C27 C28 C29 169.3(3) . . . . ?
C32 C27 C28 N5 177.0(3) . . . . ?
C7 C27 C28 N5 -6.9(5) . . . . ?
C27 C28 C29 C30 7.7(5) . . . . ?
N5 C28 C29 C30 -176.2(3) . . . . ?
C28 C29 C30 C31 -2.9(5) . . . . ?
C29 C30 C31 C32 -3.0(5) . . . . ?
C30 C31 C32 C27 3.9(5) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C7 C27 C32 C31 -174.9(3) . . . . ?
C11 C10 C33 C34 -114.4(4) . . . . ?
C9 C10 C33 C34 68.5(5) . . . . ?
C11 C10 C33 C38 66.1(5) . . . . ?
C9 C10 C33 C38 -111.0(4) . . . . ?
C38 C33 C34 C35 0.6(6) . . . . ?
C10 C33 C34 C35 -178.9(4) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C33 C34 C35 C39 178.8(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C39 C35 C36 C37 -179.4(4) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C35 C36 C37 C43 -178.3(4) . . . . ?
C36 C37 C38 C33 -0.5(6) . . . . ?
C43 C37 C38 C33 178.3(4) . . . . ?
C34 C33 C38 C37 -0.1(6) . . . . ?
C10 C33 C38 C37 179.5(4) . . . . ?
C36 C35 C39 C40 -120.1(5) . . . . ?
C34 C35 C39 C40 60.4(6) . . . . ?
C36 C35 C39 C41 4.0(7) . . . . ?
C34 C35 C39 C41 -175.4(5) . . . . ?
C36 C35 C39 C42 119.1(5) . . . . ?
C34 C35 C39 C42 -60.4(6) . . . . ?
C38 C37 C43 C44 177.9(5) . . . . ?
C36 C37 C43 C44 -3.4(7) . . . . ?
C38 C37 C43 C45 56.8(6) . . . . ?
C36 C37 C43 C45 -124.5(5) . . . . ?
C38 C37 C43 C46 -62.7(6) . . . . ?
C36 C37 C43 C46 116.0(6) . . . . ?
C14 C15 C47 C52 -121.3(4) . . . . ?
C16 C15 C47 C52 60.9(5) . . . . ?
C14 C15 C47 C48 59.0(5) . . . . ?
C16 C15 C47 C48 -118.9(4) . . . . ?
C52 C47 C48 C49 0.8(6) . . . . ?
C15 C47 C48 C49 -179.4(4) . . . . ?
C47 C48 C49 C50 -2.4(7) . . . . ?
C47 C48 C49 C53 176.2(4) . . . . ?
C48 C49 C50 C51 1.2(8) . . . . ?
C53 C49 C50 C51 -177.4(5) . . . . ?
C49 C50 C51 C52 1.6(9) . . . . ?
C49 C50 C51 C57 -175.8(6) . . . . ?
C50 C51 C52 C47 -3.3(8) . . . . ?
C57 C51 C52 C47 174.0(5) . . . . ?
C48 C47 C52 C51 2.1(7) . . . . ?
C15 C47 C52 C51 -177.6(4) . . . . ?
C48 C49 C53 C82 58(3) . . . . ?
C50 C49 C53 C82 -124(3) . . . . ?
C48 C49 C53 C55 -116.9(7) . . . . ?
C50 C49 C53 C55 61.6(8) . . . . ?
C48 C49 C53 C56 8.5(8) . . . . ?
C50 C49 C53 C56 -172.9(6) . . . . ?
C48 C49 C53 C54 123.2(6) . . . . ?
C50 C49 C53 C54 -58.2(7) . . . . ?
C48 C49 C53 C80 -160.4(10) . . . . ?
C50 C49 C53 C80 18.2(12) . . . . ?
C48 C49 C53 C81 -60.8(9) . . . . ?
C50 C49 C53 C81 117.7(9) . . . . ?
C52 C51 C57 C97 14(2) . . . . ?
C50 C51 C57 C97 -168(2) . . . . ?
C52 C51 C57 C95 141.7(13) . . . . ?
C50 C51 C57 C95 -41.0(14) . . . . ?
C52 C51 C57 C59 -134.3(16) . . . . ?
C50 C51 C57 C59 42.9(17) . . . . ?
C52 C51 C57 C58 4.9(13) . . . . ?
C50 C51 C57 C58 -177.8(10) . . . . ?
C52 C51 C57 C96 -95.3(16) . . . . ?
C50 C51 C57 C96 81.9(17) . . . . ?
C52 C51 C57 C60 116.6(10) . . . . ?
C50 C51 C57 C60 -66.1(11) . . . . ?
C19 C20 C61 C62 62.9(5) . . . . ?
C1 C20 C61 C62 -119.0(4) . . . . ?
C19 C20 C61 C66 -113.3(4) . . . . ?
C1 C20 C61 C66 64.8(5) . . . . ?
C66 C61 C62 C63 2.2(6) . . . . ?
C20 C61 C62 C63 -174.1(4) . . . . ?
C61 C62 C63 C64 -0.8(6) . . . . ?
C61 C62 C63 C67 177.0(4) . . . . ?
C62 C63 C64 C65 -1.4(6) . . . . ?
C67 C63 C64 C65 -179.2(4) . . . . ?
C63 C64 C65 C66 2.2(6) . . . . ?
C63 C64 C65 C92 -173.7(8) . . . . ?
C63 C64 C65 C71 170.1(12) . . . . ?
C62 C61 C66 C65 -1.3(6) . . . . ?
C20 C61 C66 C65 175.0(4) . . . . ?
C64 C65 C66 C61 -0.8(6) . . . . ?
C92 C65 C66 C61 175.0(8) . . . . ?
C71 C65 C66 C61 -168.4(12) . . . . ?
C64 C63 C67 C68 -120.8(7) . . . . ?
C62 C63 C67 C68 61.5(7) . . . . ?
C64 C63 C67 C70 1.8(7) . . . . ?
C62 C63 C67 C70 -176.0(6) . . . . ?
C64 C63 C67 C79 -170.8(8) . . . . ?
C62 C63 C67 C79 11.5(9) . . . . ?
C64 C63 C67 C78 64.7(7) . . . . ?
C62 C63 C67 C78 -113.0(6) . . . . ?
C64 C63 C67 C69 120.5(6) . . . . ?
C62 C63 C67 C69 -57.2(6) . . . . ?
C64 C63 C67 C77 -51.8(6) . . . . ?
C62 C63 C67 C77 130.5(6) . . . . ?
C5 C4 N1 C1 -177.4(3) . . . . ?
C3 C4 N1 C1 0.2(4) . . . . ?
C5 C4 N1 Ni1 1.3(5) . . . . ?
C3 C4 N1 Ni1 178.8(2) . . . . ?
C20 C1 N1 C4 172.2(3) . . . . ?
C2 C1 N1 C4 -1.7(4) . . . . ?
C20 C1 N1 Ni1 -6.5(5) . . . . ?
C2 C1 N1 Ni1 179.6(2) . . . . ?
C5 C6 N2 C9 175.1(3) . . . . ?
C7 C6 N2 C9 -1.2(4) . . . . ?
C5 C6 N2 Ni1 -0.5(5) . . . . ?
C7 C6 N2 Ni1 -176.8(2) . . . . ?
C10 C9 N2 C6 178.9(3) . . . . ?
C8 C9 N2 C6 0.3(4) . . . . ?
C10 C9 N2 Ni1 -5.5(5) . . . . ?
C8 C9 N2 Ni1 175.9(2) . . . . ?
C15 C14 N3 C11 -168.7(3) . . . . ?
C13 C14 N3 C11 3.0(4) . . . . ?
C15 C14 N3 Ni1 11.3(5) . . . . ?
C13 C14 N3 Ni1 -177.1(2) . . . . ?
C10 C11 N3 C14 177.4(3) . . . . ?
C12 C11 N3 C14 -2.2(4) . . . . ?
C10 C11 N3 Ni1 -2.6(5) . . . . ?
C12 C11 N3 Ni1 177.8(2) . . . . ?
C15 C16 N4 C19 -172.3(3) . . . . ?
C17 C16 N4 C19 3.0(4) . . . . ?
C15 C16 N4 Ni1 8.9(5) . . . . ?
C17 C16 N4 Ni1 -175.7(2) . . . . ?
C20 C19 N4 C16 172.1(3) . . . . ?
C89 C19 N4 C16 -4.0(4) . . . . ?
C20 C19 N4 Ni1 -9.1(5) . . . . ?
C89 C19 N4 Ni1 174.8(2) . . . . ?
C6 C5 N5 C28 -13.2(4) . . . . ?
C4 C5 N5 C28 169.8(3) . . . . ?
C6 C5 N5 C22 165.1(3) . . . . ?
C4 C5 N5 C22 -11.9(4) . . . . ?
C27 C28 N5 C5 16.4(4) . . . . ?
C29 C28 N5 C5 -159.7(3) . . . . ?
C27 C28 N5 C22 -161.9(3) . . . . ?
C29 C28 N5 C22 22.0(4) . . . . ?
C21 C22 N5 C5 19.7(4) . . . . ?
C23 C22 N5 C5 -155.2(3) . . . . ?
C21 C22 N5 C28 -161.9(3) . . . . ?
C23 C22 N5 C28 23.1(5) . . . . ?
C64 C65 C71 C72 -55(2) . . . . ?
C66 C65 C71 C72 112(2) . . . . ?
C64 C65 C71 C73 66.9(18) . . . . ?
C66 C65 C71 C73 -125.7(15) . . . . ?
C64 C65 C71 C74 -178.3(11) . . . . ?
C66 C65 C71 C74 -11(2) . . . . ?
C64 C65 C92 C94 172.7(8) . . . . ?
C66 C65 C92 C94 -3.0(14) . . . . ?
C64 C65 C92 C91 -68.2(14) . . . . ?
C66 C65 C92 C91 116.1(13) . . . . ?
C64 C65 C92 C93 49.5(15) . . . . ?
C66 C65 C92 C93 -126.3(13) . . . . ?

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
C13 H4 Cl4 0.95 2.80 3.437(6) 125.5 3_545

_refine_diff_density_max         1.414
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_40701fu
_database_code_depnum_ccdc_archive 'CCDC 1469155'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3Ni
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84.50 H83 N5 Ni O'
_chemical_formula_weight         1243.27

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_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                   21.181(7)
_cell_length_b                   10.751(4)
_cell_length_c                   29.482(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.128(9)
_cell_angle_gamma                90.00
_cell_volume                     6609(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3723
_cell_measurement_theta_min      31.3
_cell_measurement_theta_max      68.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2644
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42424
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         6.77
_diffrn_reflns_theta_max         65.00
_reflns_number_total             11160
_reflns_number_gt                9235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1163P)²+9.0551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11160
_refine_ls_number_parameters     810
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.96526(2) 0.25908(5) 0.085691(17) 0.02406(17) Uani 1 1 d . . .
N1 N 0.91646(11) 0.2830(2) 0.02416(9) 0.0258(5) Uani 1 1 d . . .
N5 N 1.01616(11) 0.3928(2) -0.05861(8) 0.0258(5) Uani 1 1 d . . .
O1 O 1.04672(10) 0.4724(2) -0.14407(7) 0.0322(5) Uani 1 1 d . . .
N2 N 1.04416(11) 0.2962(2) 0.06340(8) 0.0244(5) Uani 1 1 d . . .
N3 N 1.01401(11) 0.2366(2) 0.14687(9) 0.0248(5) Uani 1 1 d . . .
C1 C 0.93817(13) 0.3263(3) -0.01407(10) 0.0255(6) Uani 1 1 d . . .
C2 C 1.07959(14) 0.2203(3) 0.15950(11) 0.0265(6) Uani 1 1 d . . .
N4 N 0.88635(12) 0.2265(2) 0.10843(9) 0.0273(5) Uani 1 1 d . . .
C3 C 1.00162(13) 0.3545(3) -0.01668(10) 0.0238(6) Uani 1 1 d . . .
C22 C 0.90393(14) 0.3732(3) -0.09682(11) 0.0277(6) Uani 1 1 d . . .
C28 C 1.08046(13) 0.4165(3) -0.06328(11) 0.0265(6) Uani 1 1 d . . .
C4 C 1.05070(13) 0.3392(3) 0.02062(10) 0.0255(6) Uani 1 1 d . . .
C23 C 0.85830(15) 0.3820(3) -0.13728(11) 0.0301(7) Uani 1 1 d . . .
H1 H 0.8149 0.3612 -0.1366 0.036 Uiso 1 1 calc R . .
C34 C 1.32155(14) 0.1550(3) 0.18094(10) 0.0267(6) Uani 1 1 d . . .
H2 H 1.3654 0.1359 0.1918 0.032 Uiso 1 1 calc R . .
C24 C 0.98472(14) 0.4420(3) -0.14006(11) 0.0290(7) Uani 1 1 d . . .
C62 C 0.62000(13) 0.1143(3) -0.02906(10) 0.0268(6) Uani 1 1 d . . .
H3 H 0.5778 0.0924 -0.0434 0.032 Uiso 1 1 calc R . .
C5 C 1.11592(14) 0.3571(3) 0.01694(11) 0.0281(6) Uani 1 1 d . . .
C6 C 0.87808(14) 0.2237(3) 0.15366(11) 0.0285(6) Uani 1 1 d . . .
C29 C 1.13089(14) 0.4008(3) -0.02616(11) 0.0276(6) Uani 1 1 d . . .
C35 C 1.27825(14) 0.0579(3) 0.16993(10) 0.0262(6) Uani 1 1 d . . .
C30 C 1.09404(14) 0.4552(3) -0.10610(11) 0.0288(6) Uani 1 1 d . . .
C36 C 1.30287(14) 0.2804(3) 0.17663(10) 0.0260(6) Uani 1 1 d . . .
C31 C 1.20558(15) 0.4670(3) -0.07452(12) 0.0359(7) Uani 1 1 d . . .
H4 H 1.2482 0.4857 -0.0782 0.043 Uiso 1 1 calc R . .
C7 C 1.10752(13) 0.2844(3) 0.08652(11) 0.0259(6) Uani 1 1 d . . .
C40 C 1.35452(14) 0.3816(3) 0.18779(11) 0.0297(7) Uani 1 1 d . . .
C25 C 0.93918(15) 0.4511(3) -0.17934(11) 0.0324(7) Uani 1 1 d . . .
H5 H 0.9510 0.4782 -0.2073 0.039 Uiso 1 1 calc R . .
C8 C 0.85195(13) 0.2591(3) 0.00811(11) 0.0255(6) Uani 1 1 d . . .
C9 C 1.09607(14) 0.1989(3) 0.20814(11) 0.0305(7) Uani 1 1 d . . .
H6 H 1.1376 0.1811 0.2249 0.037 Uiso 1 1 calc R . .
C10 C 0.83449(14) 0.2890(3) -0.03935(11) 0.0293(7) Uani 1 1 d . . .
H7 H 0.7931 0.2809 -0.0578 0.035 Uiso 1 1 calc R . .
C32 C 1.15560(15) 0.4801(3) -0.11182(12) 0.0337(7) Uani 1 1 d . . .
H8 H 1.1641 0.5061 -0.1409 0.040 Uiso 1 1 calc R . .
C48 C 0.90140(14) 0.3770(3) 0.30399(11) 0.0315(7) Uani 1 1 d . . .
C11 C 0.82583(14) 0.2046(3) 0.08270(11) 0.0282(6) Uani 1 1 d . . .
C12 C 1.04156(15) 0.2089(3) 0.22563(11) 0.0306(7) Uani 1 1 d . . .
H9 H 1.0377 0.2033 0.2572 0.037 Uiso 1 1 calc R . .
C13 C 0.99034(14) 0.2297(3) 0.18736(11) 0.0271(6) Uani 1 1 d . . .
C63 C 0.74263(13) 0.1795(3) 0.01294(10) 0.0272(6) Uani 1 1 d . . .
C37 C 1.21359(14) 0.0891(3) 0.15480(10) 0.0267(6) Uani 1 1 d . . .
H10 H 1.1828 0.0246 0.1477 0.032 Uiso 1 1 calc R . .
C26 C 0.96824(14) 0.4030(3) -0.09832(11) 0.0270(6) Uani 1 1 d . . .
C14 C 0.92638(14) 0.2325(3) 0.19163(11) 0.0272(6) Uani 1 1 d . . .
C38 C 1.23850(14) 0.3076(3) 0.16095(10) 0.0273(6) Uani 1 1 d . . .
H11 H 1.2248 0.3918 0.1577 0.033 Uiso 1 1 calc R . .
C49 C 0.88585(14) 0.2715(3) 0.32777(11) 0.0301(7) Uani 1 1 d . . .
H12 H 0.8781 0.2809 0.3584 0.036 Uiso 1 1 calc R . .
C64 C 0.66395(14) 0.0192(3) -0.01475(10) 0.0263(6) Uani 1 1 d . . .
C15 C 0.78020(14) 0.1880(3) 0.11290(11) 0.0334(7) Uani 1 1 d . . .
H13 H 0.7359 0.1694 0.1039 0.040 Uiso 1 1 calc R . .
C44 C 1.29878(14) -0.0787(3) 0.17261(10) 0.0284(6) Uani 1 1 d . . .
C16 C 0.88912(14) 0.3322(3) -0.05348(11) 0.0271(6) Uani 1 1 d . . .
C50 C 0.88132(14) 0.1530(3) 0.30795(11) 0.0302(7) Uani 1 1 d . . .
C65 C 0.69716(14) 0.2715(3) -0.00205(11) 0.0272(6) Uani 1 1 d . . .
H14 H 0.7087 0.3567 0.0023 0.033 Uiso 1 1 calc R . .
C66 C 0.72580(14) 0.0549(3) 0.00676(10) 0.0270(6) Uani 1 1 d . . .
H15 H 0.7567 -0.0074 0.0173 0.032 Uiso 1 1 calc R . .
C58 C 0.86280(15) 0.0381(3) 0.33378(11) 0.0332(7) Uani 1 1 d . . .
C17 C 1.15119(14) 0.3220(3) 0.05816(11) 0.0291(7) Uani 1 1 d . . .
H16 H 1.1966 0.3228 0.0663 0.035 Uiso 1 1 calc R . .
C51 C 0.91340(14) 0.3600(3) 0.25967(11) 0.0298(7) Uani 1 1 d . . .
H17 H 0.9242 0.4299 0.2429 0.036 Uiso 1 1 calc R . .
C27 C 0.87542(15) 0.4204(3) -0.17810(11) 0.0333(7) Uani 1 1 d . . .
H18 H 0.8439 0.4260 -0.2053 0.040 Uiso 1 1 calc R . .
C33 C 1.19403(14) 0.4273(3) -0.03246(11) 0.0317(7) Uani 1 1 d . . .
H19 H 1.2287 0.4177 -0.0075 0.038 Uiso 1 1 calc R . .
C72 C 0.58387(14) 0.3386(3) -0.04011(11) 0.0309(7) Uani 1 1 d . . .
C68 C 0.64800(14) -0.1190(3) -0.02201(11) 0.0300(7) Uani 1 1 d . . .
C18 C 1.12444(13) 0.2390(3) 0.13153(11) 0.0254(6) Uani 1 1 d . . .
C19 C 0.81141(15) 0.2036(3) 0.15599(12) 0.0336(7) Uani 1 1 d . . .
H20 H 0.7931 0.2018 0.1832 0.040 Uiso 1 1 calc R . .
C21 C 0.80955(13) 0.2135(3) 0.03548(11) 0.0272(6) Uani 1 1 d . . .
C69 C 0.69813(16) -0.1816(3) -0.04620(12) 0.0356(7) Uani 1 1 d . . .
H21 H 0.6879 -0.2701 -0.0507 0.053 Uiso 1 1 calc R . .
H22 H 0.7407 -0.1725 -0.0272 0.053 Uiso 1 1 calc R . .
H23 H 0.6978 -0.1421 -0.0762 0.053 Uiso 1 1 calc R . .
C67 C 0.63550(14) 0.2405(3) -0.02314(11) 0.0264(6) Uani 1 1 d . . .
C52 C 0.91009(14) 0.2434(3) 0.23918(11) 0.0282(7) Uani 1 1 d . . .
C54 C 0.90276(16) 0.5078(3) 0.32504(12) 0.0381(8) Uani 1 1 d . . .
C39 C 1.19379(13) 0.2117(3) 0.14996(10) 0.0263(6) Uani 1 1 d . . .
C41 C 1.40088(16) 0.3721(3) 0.15335(13) 0.0380(8) Uani 1 1 d . . .
H24 H 1.4339 0.4365 0.1602 0.057 Uiso 1 1 calc R . .
H25 H 1.3771 0.3838 0.1220 0.057 Uiso 1 1 calc R . .
H26 H 1.4212 0.2899 0.1559 0.057 Uiso 1 1 calc R . .
C70 C 0.64917(18) -0.1818(3) 0.02479(12) 0.0400(8) Uani 1 1 d . . .
H27 H 0.6173 -0.1425 0.0405 0.060 Uiso 1 1 calc R . .
H28 H 0.6919 -0.1726 0.0436 0.060 Uiso 1 1 calc R . .
H29 H 0.6391 -0.2703 0.0201 0.060 Uiso 1 1 calc R . .
C71 C 0.58175(16) -0.1388(3) -0.05171(13) 0.0382(8) Uani 1 1 d . . .
H30 H 0.5490 -0.0994 -0.0368 0.057 Uiso 1 1 calc R . .
H31 H 0.5730 -0.2281 -0.0552 0.057 Uiso 1 1 calc R . .
H32 H 0.5809 -0.1015 -0.0821 0.057 Uiso 1 1 calc R . .
C59 C 0.79592(17) -0.0046(4) 0.31047(14) 0.0452(9) Uani 1 1 d . . .
H33 H 0.7651 0.0628 0.3115 0.068 Uiso 1 1 calc R . .
H34 H 0.7832 -0.0775 0.3267 0.068 Uiso 1 1 calc R . .
H35 H 0.7968 -0.0265 0.2783 0.068 Uiso 1 1 calc R . .
C42 C 1.39280(16) 0.3644(3) 0.23650(12) 0.0401(8) Uani 1 1 d . . .
H36 H 1.4254 0.4297 0.2429 0.060 Uiso 1 1 calc R . .
H37 H 1.4137 0.2827 0.2389 0.060 Uiso 1 1 calc R . .
H38 H 1.3638 0.3697 0.2589 0.060 Uiso 1 1 calc R . .
C45 C 1.37128(15) -0.0951(3) 0.18510(12) 0.0354(7) Uani 1 1 d . . .
H39 H 1.3920 -0.0528 0.1622 0.053 Uiso 1 1 calc R . .
H40 H 1.3818 -0.1839 0.1856 0.053 Uiso 1 1 calc R . .
H41 H 1.3866 -0.0592 0.2156 0.053 Uiso 1 1 calc R . .
C43 C 1.32554(15) 0.5124(3) 0.18430(13) 0.0390(8) Uani 1 1 d . . .
H42 H 1.3599 0.5741 0.1916 0.059 Uiso 1 1 calc R . .
H43 H 1.2959 0.5205 0.2062 0.059 Uiso 1 1 calc R . .
H44 H 1.3023 0.5264 0.1529 0.059 Uiso 1 1 calc R . .
C46 C 1.27648(15) -0.1402(3) 0.12561(11) 0.0322(7) Uani 1 1 d . . .
H45 H 1.2299 -0.1317 0.1169 0.048 Uiso 1 1 calc R . .
H46 H 1.2879 -0.2286 0.1275 0.048 Uiso 1 1 calc R . .
H47 H 1.2974 -0.0997 0.1024 0.048 Uiso 1 1 calc R . .
C60 C 0.86158(17) 0.0654(3) 0.38462(12) 0.0406(8) Uani 1 1 d . . .
H48 H 0.9042 0.0927 0.3999 0.061 Uiso 1 1 calc R . .
H49 H 0.8496 -0.0102 0.3996 0.061 Uiso 1 1 calc R . .
H50 H 0.8302 0.1311 0.3869 0.061 Uiso 1 1 calc R . .
C53 C 0.89363(14) 0.1412(3) 0.26301(10) 0.0282(6) Uani 1 1 d . . .
H51 H 0.8906 0.0617 0.2487 0.034 Uiso 1 1 calc R . .
C47 C 1.26691(16) -0.1455(3) 0.20877(12) 0.0364(7) Uani 1 1 d . . .
H52 H 1.2203 -0.1354 0.2010 0.055 Uiso 1 1 calc R . .
H53 H 1.2824 -0.1095 0.2392 0.055 Uiso 1 1 calc R . .
H54 H 1.2777 -0.2342 0.2092 0.055 Uiso 1 1 calc R . .
C73 C 0.60944(16) 0.4707(3) -0.03107(13) 0.0387(8) Uani 1 1 d . . .
H55 H 0.6246 0.4820 0.0020 0.058 Uiso 1 1 calc R . .
H56 H 0.5751 0.5304 -0.0418 0.058 Uiso 1 1 calc R . .
H57 H 0.6451 0.4844 -0.0477 0.058 Uiso 1 1 calc R . .
C74 C 0.56093(16) 0.3225(3) -0.09203(13) 0.0394(8) Uani 1 1 d . . .
H58 H 0.5445 0.2379 -0.0983 0.059 Uiso 1 1 calc R . .
H59 H 0.5969 0.3367 -0.1083 0.059 Uiso 1 1 calc R . .
H60 H 0.5268 0.3826 -0.1027 0.059 Uiso 1 1 calc R . .
C55 C 0.95844(19) 0.5831(4) 0.31425(17) 0.0551(11) Uani 1 1 d . . .
H61 H 0.9583 0.6655 0.3285 0.083 Uiso 1 1 calc R . .
H62 H 0.9544 0.5922 0.2808 0.083 Uiso 1 1 calc R . .
H63 H 0.9987 0.5404 0.3265 0.083 Uiso 1 1 calc R . .
C61 C 0.91133(17) -0.0670(3) 0.33216(13) 0.0425(8) Uani 1 1 d . . .
H64 H 0.9541 -0.0392 0.3470 0.064 Uiso 1 1 calc R . .
H65 H 0.9122 -0.0889 0.3000 0.064 Uiso 1 1 calc R . .
H66 H 0.8988 -0.1399 0.3484 0.064 Uiso 1 1 calc R . .
C75 C 0.52729(16) 0.3213(3) -0.01482(14) 0.0418(8) Uani 1 1 d . . .
H67 H 0.5420 0.3316 0.0184 0.063 Uiso 1 1 calc R . .
H68 H 0.5094 0.2377 -0.0209 0.063 Uiso 1 1 calc R . .
H69 H 0.4942 0.3834 -0.0257 0.063 Uiso 1 1 calc R . .
C56 C 0.8398(2) 0.5732(5) 0.3038(2) 0.0867(19) Uani 1 1 d . . .
H70 H 0.8390 0.6569 0.3169 0.130 Uiso 1 1 calc R . .
H71 H 0.8034 0.5251 0.3107 0.130 Uiso 1 1 calc R . .
H72 H 0.8371 0.5791 0.2703 0.130 Uiso 1 1 calc R . .
C57 C 0.9047(4) 0.5068(5) 0.37665(18) 0.099(2) Uani 1 1 d . . .
H73 H 0.9056 0.5925 0.3881 0.149 Uiso 1 1 calc R . .
H74 H 0.9433 0.4629 0.3918 0.149 Uiso 1 1 calc R . .
H75 H 0.8665 0.4644 0.3835 0.149 Uiso 1 1 calc R . .
C76 C 0.5719(5) 0.3713(6) 0.3414(3) 0.117(3) Uani 1 1 d U . .
C77 C 0.6874(6) 0.3789(10) 0.3687(4) 0.161(4) Uani 1 1 d U . .
H76 H 0.7230 0.4087 0.3900 0.193 Uiso 1 1 calc R . .
C78 C 0.5052(4) 0.4017(7) 0.3518(3) 0.146(4) Uani 1 1 d U . .
H77 H 0.5096 0.4455 0.3814 0.219 Uiso 1 1 calc R . .
H78 H 0.4812 0.3244 0.3534 0.219 Uiso 1 1 calc R . .
H79 H 0.4821 0.4547 0.3273 0.219 Uiso 1 1 calc R . .
C79 C 0.6209(5) 0.3993(8) 0.3773(4) 0.158(4) Uani 1 1 d U . .
H80 H 0.6127 0.4299 0.4059 0.189 Uiso 1 1 calc R . .
C80 C 0.5844(5) 0.3092(8) 0.3026(3) 0.136(3) Uani 1 1 d U . .
H81 H 0.5495 0.2837 0.2796 0.163 Uiso 1 1 calc R . .
C81 C 0.6483(6) 0.2831(10) 0.2965(4) 0.150(4) Uani 1 1 d U . .
H82 H 0.6563 0.2427 0.2694 0.180 Uiso 1 1 calc R . .
C82 C 0.6967(6) 0.3163(8) 0.3295(4) 0.141(3) Uani 1 1 d U . .
H83 H 0.7392 0.2962 0.3259 0.169 Uiso 1 1 calc R . .
C83 C 0.5934(4) 0.4435(10) 0.4921(3) 0.105(4) Uiso 0.50 1 d PG . .
C84 C 0.5297(5) 0.4500(11) 0.4701(3) 0.127(5) Uiso 0.50 1 d PGU . .
C85 C 0.4837(3) 0.5002(12) 0.4930(3) 0.084(3) Uiso 0.50 1 d PGU . .
C88 C 0.5012(4) 0.5440(11) 0.5378(3) 0.125(5) Uiso 0.50 1 d PGDU . .
C86 C 0.5648(5) 0.5376(10) 0.5598(2) 0.105(4) Uiso 0.50 1 d PGU . .
C87 C 0.6109(3) 0.4874(10) 0.5369(3) 0.100(4) Uiso 0.50 1 d PGU . .
C89 C 0.4333(10) 0.575(2) 0.5620(8) 0.170(8) Uiso 0.50 1 d PD . .


_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 1.929(3) . ?
Ni1 N4 1.939(3) . ?
Ni1 N1 1.940(3) . ?
Ni1 N2 1.942(2) . ?
N1 C1 1.372(4) . ?
N1 C8 1.389(4) . ?
N5 C3 1.388(4) . ?
N5 C26 1.412(4) . ?
N5 C28 1.416(4) . ?
O1 C30 1.377(4) . ?
O1 C24 1.378(4) . ?
N2 C4 1.373(4) . ?
N2 C7 1.400(4) . ?
N3 C13 1.376(4) . ?
N3 C2 1.385(4) . ?
C1 C3 1.393(4) . ?
C1 C16 1.417(4) . ?
C2 C18 1.378(4) . ?
C2 C9 1.434(4) . ?
N4 C6 1.375(4) . ?
N4 C11 1.390(4) . ?
C3 C4 1.384(4) . ?
C22 C23 1.400(4) . ?
C22 C26 1.408(4) . ?
C22 C16 1.437(4) . ?
C28 C29 1.399(4) . ?
C28 C30 1.406(4) . ?
C4 C5 1.418(4) . ?
C23 C27 1.380(5) . ?
C23 H1 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C36 1.404(4) . ?
C34 H2 0.9500 . ?
C24 C25 1.374(5) . ?
C24 C26 1.401(4) . ?
C62 C64 1.397(4) . ?
C62 C67 1.399(4) . ?
C62 H3 0.9500 . ?
C5 C17 1.363(5) . ?
C5 C29 1.441(4) . ?
C6 C14 1.380(5) . ?
C6 C19 1.442(4) . ?
C29 C33 1.411(4) . ?
C35 C37 1.405(4) . ?
C35 C44 1.530(4) . ?
C30 C32 1.370(4) . ?
C36 C38 1.392(4) . ?
C36 C40 1.537(4) . ?
C31 C33 1.373(5) . ?
C31 C32 1.393(5) . ?
C31 H4 0.9500 . ?
C7 C18 1.400(4) . ?
C7 C17 1.411(4) . ?
C40 C42 1.531(5) . ?
C40 C43 1.531(4) . ?
C40 C41 1.535(5) . ?
C25 C27 1.397(5) . ?
C25 H5 0.9500 . ?
C8 C21 1.397(4) . ?
C8 C10 1.420(5) . ?
C9 C12 1.349(4) . ?
C9 H6 0.9500 . ?
C10 C16 1.377(4) . ?
C10 H7 0.9500 . ?
C32 H8 0.9500 . ?
C48 C51 1.386(5) . ?
C48 C49 1.402(5) . ?
C48 C54 1.536(5) . ?
C11 C21 1.377(4) . ?
C11 C15 1.436(4) . ?
C12 C13 1.439(4) . ?
C12 H9 0.9500 . ?
C13 C14 1.383(4) . ?
C63 C66 1.390(4) . ?
C63 C65 1.397(4) . ?
C63 C21 1.501(4) . ?
C37 C39 1.382(4) . ?
C37 H10 0.9500 . ?
C14 C52 1.506(4) . ?
C38 C39 1.400(4) . ?
C38 H11 0.9500 . ?
C49 C50 1.398(5) . ?
C49 H12 0.9500 . ?
C64 C66 1.405(4) . ?
C64 C68 1.531(4) . ?
C15 C19 1.335(5) . ?
C15 H13 0.9500 . ?
C44 C45 1.525(4) . ?
C44 C46 1.533(4) . ?
C44 C47 1.536(4) . ?
C50 C53 1.400(4) . ?
C50 C58 1.538(4) . ?
C65 C67 1.385(4) . ?
C65 H14 0.9500 . ?
C66 H15 0.9500 . ?
C58 C59 1.532(5) . ?
C58 C60 1.532(5) . ?
C58 C61 1.534(5) . ?
C17 H16 0.9500 . ?
C51 C52 1.388(4) . ?
C51 H17 0.9500 . ?
C27 H18 0.9500 . ?
C33 H19 0.9500 . ?
C72 C73 1.526(5) . ?
C72 C75 1.530(4) . ?
C72 C74 1.532(5) . ?
C72 C67 1.538(4) . ?
C68 C71 1.533(4) . ?
C68 C70 1.532(5) . ?
C68 C69 1.535(4) . ?
C18 C39 1.503(4) . ?
C19 H20 0.9500 . ?
C69 H21 0.9800 . ?
C69 H22 0.9800 . ?
C69 H23 0.9800 . ?
C52 C53 1.382(4) . ?
C54 C55 1.510(5) . ?
C54 C57 1.515(6) . ?
C54 C56 1.539(6) . ?
C41 H24 0.9800 . ?
C41 H25 0.9800 . ?
C41 H26 0.9800 . ?
C70 H27 0.9800 . ?
C70 H28 0.9800 . ?
C70 H29 0.9800 . ?
C71 H30 0.9800 . ?
C71 H31 0.9800 . ?
C71 H32 0.9800 . ?
C59 H33 0.9800 . ?
C59 H34 0.9800 . ?
C59 H35 0.9800 . ?
C42 H36 0.9800 . ?
C42 H37 0.9800 . ?
C42 H38 0.9800 . ?
C45 H39 0.9800 . ?
C45 H40 0.9800 . ?
C45 H41 0.9800 . ?
C43 H42 0.9800 . ?
C43 H43 0.9800 . ?
C43 H44 0.9800 . ?
C46 H45 0.9800 . ?
C46 H46 0.9800 . ?
C46 H47 0.9800 . ?
C60 H48 0.9800 . ?
C60 H49 0.9800 . ?
C60 H50 0.9800 . ?
C53 H51 0.9500 . ?
C47 H52 0.9800 . ?
C47 H53 0.9800 . ?
C47 H54 0.9800 . ?
C73 H55 0.9800 . ?
C73 H56 0.9800 . ?
C73 H57 0.9800 . ?
C74 H58 0.9800 . ?
C74 H59 0.9800 . ?
C74 H60 0.9800 . ?
C55 H61 0.9800 . ?
C55 H62 0.9800 . ?
C55 H63 0.9800 . ?
C61 H64 0.9800 . ?
C61 H65 0.9800 . ?
C61 H66 0.9800 . ?
C75 H67 0.9800 . ?
C75 H68 0.9800 . ?
C75 H69 0.9800 . ?
C56 H70 0.9800 . ?
C56 H71 0.9800 . ?
C56 H72 0.9800 . ?
C57 H73 0.9800 . ?
C57 H74 0.9800 . ?
C57 H75 0.9800 . ?
C76 C79 1.378(11) . ?
C76 C80 1.390(12) . ?
C76 C78 1.534(12) . ?
C77 C82 1.381(13) . ?
C77 C79 1.490(14) . ?
C77 H76 0.9500 . ?
C78 H77 0.9800 . ?
C78 H78 0.9800 . ?
C78 H79 0.9800 . ?
C79 H80 0.9500 . ?
C80 C81 1.425(13) . ?
C80 H81 0.9500 . ?
C81 C82 1.332(12) . ?
C81 H82 0.9500 . ?
C82 H83 0.9500 . ?
C83 C84 1.3900 . ?
C83 C87 1.3900 . ?
C83 C89 1.61(2) 3_666 ?
C83 C85 1.863(13) 3_666 ?
C84 C88 0.659(19) 3_666 ?
C84 C85 1.286(15) 3_666 ?
C84 C89 1.36(2) 3_666 ?
C84 C85 1.3900 . ?
C85 C85 0.740(13) 3_666 ?
C85 C88 1.12(2) 3_666 ?
C85 C84 1.29(2) 3_666 ?
C85 C88 1.3900 . ?
C85 C86 1.755(16) 3_666 ?
C85 C83 1.863(14) 3_666 ?
C88 C84 0.659(18) 3_666 ?
C88 C85 1.123(15) 3_666 ?
C88 C86 1.3900 . ?
C88 C89 1.747(19) . ?
C86 C87 1.3900 . ?
C86 C85 1.755(14) 3_666 ?
C89 C84 1.36(2) 3_666 ?
C89 C83 1.61(2) 3_666 ?

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 N4 90.37(11) . . ?
N3 Ni1 N1 179.55(11) . . ?
N4 Ni1 N1 89.84(11) . . ?
N3 Ni1 N2 89.49(10) . . ?
N4 Ni1 N2 178.50(11) . . ?
N1 Ni1 N2 90.29(10) . . ?
C1 N1 C8 103.6(2) . . ?
C1 N1 Ni1 127.80(19) . . ?
C8 N1 Ni1 128.6(2) . . ?
C3 N5 C26 121.4(2) . . ?
C3 N5 C28 120.5(2) . . ?
C26 N5 C28 118.0(2) . . ?
C30 O1 C24 117.8(2) . . ?
C4 N2 C7 103.6(2) . . ?
C4 N2 Ni1 127.73(19) . . ?
C7 N2 Ni1 128.7(2) . . ?
C13 N3 C2 105.1(2) . . ?
C13 N3 Ni1 127.0(2) . . ?
C2 N3 Ni1 127.9(2) . . ?
N1 C1 C3 125.8(3) . . ?
N1 C1 C16 112.7(3) . . ?
C3 C1 C16 121.4(3) . . ?
C18 C2 N3 125.8(3) . . ?
C18 C2 C9 123.4(3) . . ?
N3 C2 C9 110.2(3) . . ?
C6 N4 C11 105.2(2) . . ?
C6 N4 Ni1 127.1(2) . . ?
C11 N4 Ni1 127.6(2) . . ?
C4 C3 N5 119.3(3) . . ?
C4 C3 C1 121.8(3) . . ?
N5 C3 C1 118.7(3) . . ?
C23 C22 C26 119.0(3) . . ?
C23 C22 C16 123.5(3) . . ?
C26 C22 C16 117.5(3) . . ?
C29 C28 C30 119.3(3) . . ?
C29 C28 N5 121.2(3) . . ?
C30 C28 N5 119.5(3) . . ?
N2 C4 C3 125.9(3) . . ?
N2 C4 C5 111.9(3) . . ?
C3 C4 C5 121.9(3) . . ?
C27 C23 C22 121.0(3) . . ?
C27 C23 H1 119.5 . . ?
C22 C23 H1 119.5 . . ?
C35 C34 C36 122.4(3) . . ?
C35 C34 H2 118.8 . . ?
C36 C34 H2 118.8 . . ?
C25 C24 O1 116.7(3) . . ?
C25 C24 C26 121.0(3) . . ?
O1 C24 C26 122.3(3) . . ?
C64 C62 C67 122.9(3) . . ?
C64 C62 H3 118.6 . . ?
C67 C62 H3 118.6 . . ?
C17 C5 C4 106.4(3) . . ?
C17 C5 C29 134.8(3) . . ?
C4 C5 C29 118.7(3) . . ?
N4 C6 C14 125.6(3) . . ?
N4 C6 C19 110.0(3) . . ?
C14 C6 C19 124.3(3) . . ?
C28 C29 C33 118.9(3) . . ?
C28 C29 C5 118.2(3) . . ?
C33 C29 C5 122.8(3) . . ?
C34 C35 C37 117.5(3) . . ?
C34 C35 C44 122.6(3) . . ?
C37 C35 C44 119.9(3) . . ?
C32 C30 O1 116.5(3) . . ?
C32 C30 C28 121.2(3) . . ?
O1 C30 C28 122.3(3) . . ?
C38 C36 C34 118.5(3) . . ?
C38 C36 C40 122.7(3) . . ?
C34 C36 C40 118.8(3) . . ?
C33 C31 C32 120.9(3) . . ?
C33 C31 H4 119.6 . . ?
C32 C31 H4 119.6 . . ?
N2 C7 C18 123.8(3) . . ?
N2 C7 C17 111.0(3) . . ?
C18 C7 C17 125.2(3) . . ?
C42 C40 C43 108.3(3) . . ?
C42 C40 C41 108.5(3) . . ?
C43 C40 C41 108.2(3) . . ?
C42 C40 C36 110.8(3) . . ?
C43 C40 C36 112.0(2) . . ?
C41 C40 C36 109.0(3) . . ?
C24 C25 C27 120.0(3) . . ?
C24 C25 H5 120.0 . . ?
C27 C25 H5 120.0 . . ?
N1 C8 C21 124.2(3) . . ?
N1 C8 C10 111.3(3) . . ?
C21 C8 C10 124.5(3) . . ?
C12 C9 C2 107.2(3) . . ?
C12 C9 H6 126.4 . . ?
C2 C9 H6 126.4 . . ?
C16 C10 C8 106.7(3) . . ?
C16 C10 H7 126.7 . . ?
C8 C10 H7 126.7 . . ?
C30 C32 C31 119.4(3) . . ?
C30 C32 H8 120.3 . . ?
C31 C32 H8 120.3 . . ?
C51 C48 C49 117.6(3) . . ?
C51 C48 C54 120.5(3) . . ?
C49 C48 C54 121.9(3) . . ?
C21 C11 N4 125.6(3) . . ?
C21 C11 C15 124.0(3) . . ?
N4 C11 C15 109.8(3) . . ?
C9 C12 C13 106.9(3) . . ?
C9 C12 H9 126.5 . . ?
C13 C12 H9 126.5 . . ?
N3 C13 C14 126.2(3) . . ?
N3 C13 C12 110.4(3) . . ?
C14 C13 C12 123.2(3) . . ?
C66 C63 C65 119.6(3) . . ?
C66 C63 C21 119.6(3) . . ?
C65 C63 C21 120.8(3) . . ?
C39 C37 C35 121.4(3) . . ?
C39 C37 H10 119.3 . . ?
C35 C37 H10 119.3 . . ?
C24 C26 C22 119.2(3) . . ?
C24 C26 N5 119.8(3) . . ?
C22 C26 N5 121.0(3) . . ?
C6 C14 C13 121.5(3) . . ?
C6 C14 C52 120.1(3) . . ?
C13 C14 C52 118.4(3) . . ?
C36 C38 C39 120.3(3) . . ?
C36 C38 H11 119.8 . . ?
C39 C38 H11 119.8 . . ?
C50 C49 C48 122.2(3) . . ?
C50 C49 H12 118.9 . . ?
C48 C49 H12 118.9 . . ?
C62 C64 C66 117.1(3) . . ?
C62 C64 C68 123.3(3) . . ?
C66 C64 C68 119.6(3) . . ?
C19 C15 C11 107.4(3) . . ?
C19 C15 H13 126.3 . . ?
C11 C15 H13 126.3 . . ?
C45 C44 C35 112.8(2) . . ?
C45 C44 C46 107.8(3) . . ?
C35 C44 C46 109.1(3) . . ?
C45 C44 C47 109.0(3) . . ?
C35 C44 C47 109.2(2) . . ?
C46 C44 C47 108.8(3) . . ?
C10 C16 C1 105.7(3) . . ?
C10 C16 C22 134.3(3) . . ?
C1 C16 C22 119.9(3) . . ?
C49 C50 C53 117.9(3) . . ?
C49 C50 C58 122.0(3) . . ?
C53 C50 C58 120.1(3) . . ?
C67 C65 C63 121.0(3) . . ?
C67 C65 H14 119.5 . . ?
C63 C65 H14 119.5 . . ?
C63 C66 C64 121.3(3) . . ?
C63 C66 H15 119.3 . . ?
C64 C66 H15 119.3 . . ?
C59 C58 C60 108.8(3) . . ?
C59 C58 C61 109.7(3) . . ?
C60 C58 C61 107.4(3) . . ?
C59 C58 C50 108.4(3) . . ?
C60 C58 C50 112.4(3) . . ?
C61 C58 C50 110.2(3) . . ?
C5 C17 C7 107.1(3) . . ?
C5 C17 H16 126.5 . . ?
C7 C17 H16 126.5 . . ?
C48 C51 C52 121.7(3) . . ?
C48 C51 H17 119.1 . . ?
C52 C51 H17 119.1 . . ?
C23 C27 C25 119.8(3) . . ?
C23 C27 H18 120.1 . . ?
C25 C27 H18 120.1 . . ?
C31 C33 C29 120.3(3) . . ?
C31 C33 H19 119.8 . . ?
C29 C33 H19 119.8 . . ?
C73 C72 C75 108.2(3) . . ?
C73 C72 C74 108.7(3) . . ?
C75 C72 C74 109.6(3) . . ?
C73 C72 C67 111.8(3) . . ?
C75 C72 C67 109.3(3) . . ?
C74 C72 C67 109.3(3) . . ?
C64 C68 C71 111.8(3) . . ?
C64 C68 C70 109.5(3) . . ?
C71 C68 C70 108.8(3) . . ?
C64 C68 C69 109.7(3) . . ?
C71 C68 C69 108.2(3) . . ?
C70 C68 C69 108.8(3) . . ?
C2 C18 C7 122.0(3) . . ?
C2 C18 C39 119.2(3) . . ?
C7 C18 C39 118.8(3) . . ?
C15 C19 C6 107.4(3) . . ?
C15 C19 H20 126.3 . . ?
C6 C19 H20 126.3 . . ?
C11 C21 C8 122.4(3) . . ?
C11 C21 C63 118.7(3) . . ?
C8 C21 C63 118.8(3) . . ?
C68 C69 H21 109.5 . . ?
C68 C69 H22 109.5 . . ?
H21 C69 H22 109.5 . . ?
C68 C69 H23 109.5 . . ?
H21 C69 H23 109.5 . . ?
H22 C69 H23 109.5 . . ?
C65 C67 C62 118.1(3) . . ?
C65 C67 C72 122.8(3) . . ?
C62 C67 C72 119.1(3) . . ?
C53 C52 C51 119.7(3) . . ?
C53 C52 C14 122.1(3) . . ?
C51 C52 C14 118.3(3) . . ?
C55 C54 C57 109.3(4) . . ?
C55 C54 C48 111.5(3) . . ?
C57 C54 C48 113.2(3) . . ?
C55 C54 C56 108.8(4) . . ?
C57 C54 C56 106.3(4) . . ?
C48 C54 C56 107.5(3) . . ?
C37 C39 C38 119.9(3) . . ?
C37 C39 C18 118.9(3) . . ?
C38 C39 C18 121.2(3) . . ?
C40 C41 H24 109.5 . . ?
C40 C41 H25 109.5 . . ?
H24 C41 H25 109.5 . . ?
C40 C41 H26 109.5 . . ?
H24 C41 H26 109.5 . . ?
H25 C41 H26 109.5 . . ?
C68 C70 H27 109.5 . . ?
C68 C70 H28 109.5 . . ?
H27 C70 H28 109.5 . . ?
C68 C70 H29 109.5 . . ?
H27 C70 H29 109.5 . . ?
H28 C70 H29 109.5 . . ?
C68 C71 H30 109.5 . . ?
C68 C71 H31 109.5 . . ?
H30 C71 H31 109.5 . . ?
C68 C71 H32 109.5 . . ?
H30 C71 H32 109.5 . . ?
H31 C71 H32 109.5 . . ?
C58 C59 H33 109.5 . . ?
C58 C59 H34 109.5 . . ?
H33 C59 H34 109.5 . . ?
C58 C59 H35 109.5 . . ?
H33 C59 H35 109.5 . . ?
H34 C59 H35 109.5 . . ?
C40 C42 H36 109.5 . . ?
C40 C42 H37 109.5 . . ?
H36 C42 H37 109.5 . . ?
C40 C42 H38 109.5 . . ?
H36 C42 H38 109.5 . . ?
H37 C42 H38 109.5 . . ?
C44 C45 H39 109.5 . . ?
C44 C45 H40 109.5 . . ?
H39 C45 H40 109.5 . . ?
C44 C45 H41 109.5 . . ?
H39 C45 H41 109.5 . . ?
H40 C45 H41 109.5 . . ?
C40 C43 H42 109.5 . . ?
C40 C43 H43 109.5 . . ?
H42 C43 H43 109.5 . . ?
C40 C43 H44 109.5 . . ?
H42 C43 H44 109.5 . . ?
H43 C43 H44 109.5 . . ?
C44 C46 H45 109.5 . . ?
C44 C46 H46 109.5 . . ?
H45 C46 H46 109.5 . . ?
C44 C46 H47 109.5 . . ?
H45 C46 H47 109.5 . . ?
H46 C46 H47 109.5 . . ?
C58 C60 H48 109.5 . . ?
C58 C60 H49 109.5 . . ?
H48 C60 H49 109.5 . . ?
C58 C60 H50 109.5 . . ?
H48 C60 H50 109.5 . . ?
H49 C60 H50 109.5 . . ?
C52 C53 C50 120.9(3) . . ?
C52 C53 H51 119.5 . . ?
C50 C53 H51 119.5 . . ?
C44 C47 H52 109.5 . . ?
C44 C47 H53 109.5 . . ?
H52 C47 H53 109.5 . . ?
C44 C47 H54 109.5 . . ?
H52 C47 H54 109.5 . . ?
H53 C47 H54 109.5 . . ?
C72 C73 H55 109.5 . . ?
C72 C73 H56 109.5 . . ?
H55 C73 H56 109.5 . . ?
C72 C73 H57 109.5 . . ?
H55 C73 H57 109.5 . . ?
H56 C73 H57 109.5 . . ?
C72 C74 H58 109.5 . . ?
C72 C74 H59 109.5 . . ?
H58 C74 H59 109.5 . . ?
C72 C74 H60 109.5 . . ?
H58 C74 H60 109.5 . . ?
H59 C74 H60 109.5 . . ?
C54 C55 H61 109.5 . . ?
C54 C55 H62 109.5 . . ?
H61 C55 H62 109.5 . . ?
C54 C55 H63 109.5 . . ?
H61 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C58 C61 H64 109.5 . . ?
C58 C61 H65 109.5 . . ?
H64 C61 H65 109.5 . . ?
C58 C61 H66 109.5 . . ?
H64 C61 H66 109.5 . . ?
H65 C61 H66 109.5 . . ?
C72 C75 H67 109.5 . . ?
C72 C75 H68 109.5 . . ?
H67 C75 H68 109.5 . . ?
C72 C75 H69 109.5 . . ?
H67 C75 H69 109.5 . . ?
H68 C75 H69 109.5 . . ?
C54 C56 H70 109.5 . . ?
C54 C56 H71 109.5 . . ?
H70 C56 H71 109.5 . . ?
C54 C56 H72 109.5 . . ?
H70 C56 H72 109.5 . . ?
H71 C56 H72 109.5 . . ?
C54 C57 H73 109.5 . . ?
C54 C57 H74 109.5 . . ?
H73 C57 H74 109.5 . . ?
C54 C57 H75 109.5 . . ?
H73 C57 H75 109.5 . . ?
H74 C57 H75 109.5 . . ?
C79 C76 C80 120.7(10) . . ?
C79 C76 C78 113.3(9) . . ?
C80 C76 C78 125.6(9) . . ?
C82 C77 C79 119.5(10) . . ?
C82 C77 H76 120.2 . . ?
C79 C77 H76 120.2 . . ?
C76 C78 H77 109.5 . . ?
C76 C78 H78 109.5 . . ?
H77 C78 H78 109.5 . . ?
C76 C78 H79 109.5 . . ?
H77 C78 H79 109.5 . . ?
H78 C78 H79 109.5 . . ?
C76 C79 C77 116.3(11) . . ?
C76 C79 H80 121.8 . . ?
C77 C79 H80 121.8 . . ?
C76 C80 C81 121.4(9) . . ?
C76 C80 H81 119.3 . . ?
C81 C80 H81 119.3 . . ?
C82 C81 C80 118.8(11) . . ?
C82 C81 H82 120.6 . . ?
C80 C81 H82 120.6 . . ?
C81 C82 C77 122.5(12) . . ?
C81 C82 H83 118.8 . . ?
C77 C82 H83 118.8 . . ?
C84 C83 C87 120.0 . . ?
C84 C83 C89 53.3(8) . 3_666 ?
C87 C83 C89 166.8(11) . 3_666 ?
C84 C83 C85 43.6(4) . 3_666 ?
C87 C83 C85 76.4(4) . 3_666 ?
C89 C83 C85 96.1(9) 3_666 3_666 ?
C88 C84 C85 84.7(16) 3_666 3_666 ?
C88 C84 C89 115.4(17) 3_666 3_666 ?
C85 C84 C89 155.8(15) 3_666 3_666 ?
C88 C84 C85 52.9(16) 3_666 . ?
C85 C84 C85 31.8(6) 3_666 . ?
C89 C84 C85 163.0(12) 3_666 . ?
C88 C84 C83 172.9(16) 3_666 . ?
C85 C84 C83 88.2(6) 3_666 . ?
C89 C84 C83 71.6(11) 3_666 . ?
C85 C84 C83 120.0 . . ?
C85 C85 C88 94.2(17) 3_666 3_666 ?
C85 C85 C84 81.9(16) 3_666 3_666 ?
C88 C85 C84 176.1(12) 3_666 3_666 ?
C85 C85 C84 66.3(11) 3_666 . ?
C88 C85 C84 27.9(9) 3_666 . ?
C84 C85 C84 148.2(8) 3_666 . ?
C85 C85 C88 53.7(11) 3_666 . ?
C88 C85 C88 147.9(9) 3_666 . ?
C84 C85 C88 28.2(8) 3_666 . ?
C84 C85 C88 120.0 . . ?
C85 C85 C86 147(2) 3_666 3_666 ?
C88 C85 C86 52.3(7) 3_666 3_666 ?
C84 C85 C86 131.6(10) 3_666 3_666 ?
C84 C85 C86 80.2(11) . 3_666 ?
C88 C85 C86 159.8(11) . 3_666 ?
C85 C85 C83 130.1(15) 3_666 3_666 ?
C88 C85 C83 135.7(10) 3_666 3_666 ?
C84 C85 C83 48.2(6) 3_666 3_666 ?
C84 C85 C83 163.6(5) . 3_666 ?
C88 C85 C83 76.4(5) . 3_666 ?
C86 C85 C83 83.4(9) 3_666 3_666 ?
C84 C88 C85 99(2) 3_666 3_666 ?
C84 C88 C85 67.1(18) 3_666 . ?
C85 C88 C85 32.1(6) 3_666 . ?
C84 C88 C86 172.9(18) 3_666 . ?
C85 C88 C86 87.9(6) 3_666 . ?
C85 C88 C86 120.0 . . ?
C84 C88 C89 44.7(15) 3_666 . ?
C85 C88 C89 141.8(13) 3_666 . ?
C85 C88 C89 110.6(10) . . ?
C86 C88 C89 128.4(10) . . ?
C88 C86 C87 120.0 . . ?
C88 C86 C85 39.8(4) . 3_666 ?
C87 C86 C85 80.2(4) . 3_666 ?
C86 C87 C83 120.0 . . ?
C84 C89 C83 55.1(10) 3_666 3_666 ?
C84 C89 C88 19.9(9) 3_666 . ?
C83 C89 C88 75.0(10) 3_666 . ?

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
N3 Ni1 N1 C1 53(14) . . . . ?
N4 Ni1 N1 C1 171.2(3) . . . . ?
N2 Ni1 N1 C1 -7.3(3) . . . . ?
N3 Ni1 N1 C8 -128(14) . . . . ?
N4 Ni1 N1 C8 -9.7(3) . . . . ?
N2 Ni1 N1 C8 171.8(3) . . . . ?
N3 Ni1 N2 C4 -171.6(2) . . . . ?
N4 Ni1 N2 C4 -87(4) . . . . ?
N1 Ni1 N2 C4 8.0(3) . . . . ?
N3 Ni1 N2 C7 9.2(3) . . . . ?
N4 Ni1 N2 C7 94(4) . . . . ?
N1 Ni1 N2 C7 -171.2(3) . . . . ?
N4 Ni1 N3 C13 -12.0(2) . . . . ?
N1 Ni1 N3 C13 106(14) . . . . ?
N2 Ni1 N3 C13 166.5(2) . . . . ?
N4 Ni1 N3 C2 165.8(2) . . . . ?
N1 Ni1 N3 C2 -76(14) . . . . ?
N2 Ni1 N3 C2 -15.7(3) . . . . ?
C8 N1 C1 C3 -174.8(3) . . . . ?
Ni1 N1 C1 C3 4.4(4) . . . . ?
C8 N1 C1 C16 0.9(3) . . . . ?
Ni1 N1 C1 C16 -179.9(2) . . . . ?
C13 N3 C2 C18 -169.3(3) . . . . ?
Ni1 N3 C2 C18 12.5(4) . . . . ?
C13 N3 C2 C9 1.9(3) . . . . ?
Ni1 N3 C2 C9 -176.3(2) . . . . ?
N3 Ni1 N4 C6 13.8(3) . . . . ?
N1 Ni1 N4 C6 -165.9(3) . . . . ?
N2 Ni1 N4 C6 -71(4) . . . . ?
N3 Ni1 N4 C11 -168.2(3) . . . . ?
N1 Ni1 N4 C11 12.2(3) . . . . ?
N2 Ni1 N4 C11 107(4) . . . . ?
C26 N5 C3 C4 176.3(3) . . . . ?
C28 N5 C3 C4 -0.2(4) . . . . ?
C26 N5 C3 C1 -0.3(4) . . . . ?
C28 N5 C3 C1 -176.9(3) . . . . ?
N1 C1 C3 C4 0.8(5) . . . . ?
C16 C1 C3 C4 -174.5(3) . . . . ?
N1 C1 C3 N5 177.4(3) . . . . ?
C16 C1 C3 N5 2.1(4) . . . . ?
C3 N5 C28 C29 0.7(4) . . . . ?
C26 N5 C28 C29 -176.0(3) . . . . ?
C3 N5 C28 C30 180.0(3) . . . . ?
C26 N5 C28 C30 3.3(4) . . . . ?
C7 N2 C4 C3 173.4(3) . . . . ?
Ni1 N2 C4 C3 -6.0(4) . . . . ?
C7 N2 C4 C5 -1.4(3) . . . . ?
Ni1 N2 C4 C5 179.3(2) . . . . ?
N5 C3 C4 N2 -176.6(3) . . . . ?
C1 C3 C4 N2 0.0(5) . . . . ?
N5 C3 C4 C5 -2.4(4) . . . . ?
C1 C3 C4 C5 174.2(3) . . . . ?
C26 C22 C23 C27 -0.7(5) . . . . ?
C16 C22 C23 C27 -179.1(3) . . . . ?
C30 O1 C24 C25 -175.2(3) . . . . ?
C30 O1 C24 C26 4.4(4) . . . . ?
N2 C4 C5 C17 1.2(4) . . . . ?
C3 C4 C5 C17 -173.8(3) . . . . ?
N2 C4 C5 C29 179.3(3) . . . . ?
C3 C4 C5 C29 4.4(4) . . . . ?
C11 N4 C6 C14 175.2(3) . . . . ?
Ni1 N4 C6 C14 -6.4(5) . . . . ?
C11 N4 C6 C19 -1.8(3) . . . . ?
Ni1 N4 C6 C19 176.6(2) . . . . ?
C30 C28 C29 C33 1.6(4) . . . . ?
N5 C28 C29 C33 -179.1(3) . . . . ?
C30 C28 C29 C5 -177.9(3) . . . . ?
N5 C28 C29 C5 1.3(4) . . . . ?
C17 C5 C29 C28 173.7(3) . . . . ?
C4 C5 C29 C28 -3.8(4) . . . . ?
C17 C5 C29 C33 -5.8(6) . . . . ?
C4 C5 C29 C33 176.7(3) . . . . ?
C36 C34 C35 C37 -1.1(4) . . . . ?
C36 C34 C35 C44 177.3(3) . . . . ?
C24 O1 C30 C32 176.8(3) . . . . ?
C24 O1 C30 C28 -4.5(4) . . . . ?
C29 C28 C30 C32 -1.4(5) . . . . ?
N5 C28 C30 C32 179.4(3) . . . . ?
C29 C28 C30 O1 180.0(3) . . . . ?
N5 C28 C30 O1 0.7(4) . . . . ?
C35 C34 C36 C38 0.3(4) . . . . ?
C35 C34 C36 C40 -177.6(3) . . . . ?
C4 N2 C7 C18 -177.9(3) . . . . ?
Ni1 N2 C7 C18 1.4(4) . . . . ?
C4 N2 C7 C17 1.0(3) . . . . ?
Ni1 N2 C7 C17 -179.6(2) . . . . ?
C38 C36 C40 C42 126.8(3) . . . . ?
C34 C36 C40 C42 -55.3(4) . . . . ?
C38 C36 C40 C43 5.8(4) . . . . ?
C34 C36 C40 C43 -176.4(3) . . . . ?
C38 C36 C40 C41 -113.8(3) . . . . ?
C34 C36 C40 C41 64.0(4) . . . . ?
O1 C24 C25 C27 179.2(3) . . . . ?
C26 C24 C25 C27 -0.4(5) . . . . ?
C1 N1 C8 C21 -179.6(3) . . . . ?
Ni1 N1 C8 C21 1.2(4) . . . . ?
C1 N1 C8 C10 -0.7(3) . . . . ?
Ni1 N1 C8 C10 -179.9(2) . . . . ?
C18 C2 C9 C12 168.2(3) . . . . ?
N3 C2 C9 C12 -3.3(4) . . . . ?
N1 C8 C10 C16 0.2(4) . . . . ?
C21 C8 C10 C16 179.1(3) . . . . ?
O1 C30 C32 C31 178.7(3) . . . . ?
C28 C30 C32 C31 0.0(5) . . . . ?
C33 C31 C32 C30 1.2(5) . . . . ?
C6 N4 C11 C21 171.8(3) . . . . ?
Ni1 N4 C11 C21 -6.5(5) . . . . ?
C6 N4 C11 C15 -0.1(3) . . . . ?
Ni1 N4 C11 C15 -178.5(2) . . . . ?
C2 C9 C12 C13 3.2(4) . . . . ?
C2 N3 C13 C14 -175.4(3) . . . . ?
Ni1 N3 C13 C14 2.9(4) . . . . ?
C2 N3 C13 C12 0.0(3) . . . . ?
Ni1 N3 C13 C12 178.3(2) . . . . ?
C9 C12 C13 N3 -2.1(4) . . . . ?
C9 C12 C13 C14 173.5(3) . . . . ?
C34 C35 C37 C39 1.5(4) . . . . ?
C44 C35 C37 C39 -177.0(3) . . . . ?
C25 C24 C26 C22 -0.3(4) . . . . ?
O1 C24 C26 C22 -179.8(3) . . . . ?
C25 C24 C26 N5 179.1(3) . . . . ?
O1 C24 C26 N5 -0.5(4) . . . . ?
C23 C22 C26 C24 0.8(4) . . . . ?
C16 C22 C26 C24 179.3(3) . . . . ?
C23 C22 C26 N5 -178.6(3) . . . . ?
C16 C22 C26 N5 0.0(4) . . . . ?
C3 N5 C26 C24 180.0(3) . . . . ?
C28 N5 C26 C24 -3.4(4) . . . . ?
C3 N5 C26 C22 -0.7(4) . . . . ?
C28 N5 C26 C22 176.0(3) . . . . ?
N4 C6 C14 C13 -8.2(5) . . . . ?
C19 C6 C14 C13 168.4(3) . . . . ?
N4 C6 C14 C52 172.7(3) . . . . ?
C19 C6 C14 C52 -10.7(5) . . . . ?
N3 C13 C14 C6 10.1(5) . . . . ?
C12 C13 C14 C6 -164.8(3) . . . . ?
N3 C13 C14 C52 -170.8(3) . . . . ?
C12 C13 C14 C52 14.3(4) . . . . ?
C34 C36 C38 C39 0.2(4) . . . . ?
C40 C36 C38 C39 178.0(3) . . . . ?
C51 C48 C49 C50 -1.0(5) . . . . ?
C54 C48 C49 C50 176.7(3) . . . . ?
C67 C62 C64 C66 0.6(4) . . . . ?
C67 C62 C64 C68 -178.6(3) . . . . ?
C21 C11 C15 C19 -170.0(3) . . . . ?
N4 C11 C15 C19 2.0(4) . . . . ?
C34 C35 C44 C45 -4.1(4) . . . . ?
C37 C35 C44 C45 174.3(3) . . . . ?
C34 C35 C44 C46 -123.9(3) . . . . ?
C37 C35 C44 C46 54.5(4) . . . . ?
C34 C35 C44 C47 117.2(3) . . . . ?
C37 C35 C44 C47 -64.3(4) . . . . ?
C8 C10 C16 C1 0.3(3) . . . . ?
C8 C10 C16 C22 177.8(3) . . . . ?
N1 C1 C16 C10 -0.8(4) . . . . ?
C3 C1 C16 C10 175.1(3) . . . . ?
N1 C1 C16 C22 -178.7(3) . . . . ?
C3 C1 C16 C22 -2.8(4) . . . . ?
C23 C22 C16 C10 3.0(6) . . . . ?
C26 C22 C16 C10 -175.5(3) . . . . ?
C23 C22 C16 C1 -179.8(3) . . . . ?
C26 C22 C16 C1 1.7(4) . . . . ?
C48 C49 C50 C53 0.7(5) . . . . ?
C48 C49 C50 C58 -178.6(3) . . . . ?
C66 C63 C65 C67 -0.2(5) . . . . ?
C21 C63 C65 C67 179.6(3) . . . . ?
C65 C63 C66 C64 0.7(4) . . . . ?
C21 C63 C66 C64 -179.1(3) . . . . ?
C62 C64 C66 C63 -0.8(4) . . . . ?
C68 C64 C66 C63 178.4(3) . . . . ?
C49 C50 C58 C59 110.7(3) . . . . ?
C53 C50 C58 C59 -68.7(4) . . . . ?
C49 C50 C58 C60 -9.6(4) . . . . ?
C53 C50 C58 C60 171.0(3) . . . . ?
C49 C50 C58 C61 -129.3(3) . . . . ?
C53 C50 C58 C61 51.3(4) . . . . ?
C4 C5 C17 C7 -0.5(3) . . . . ?
C29 C5 C17 C7 -178.2(3) . . . . ?
N2 C7 C17 C5 -0.3(4) . . . . ?
C18 C7 C17 C5 178.6(3) . . . . ?
C49 C48 C51 C52 0.2(4) . . . . ?
C54 C48 C51 C52 -177.5(3) . . . . ?
C22 C23 C27 C25 0.0(5) . . . . ?
C24 C25 C27 C23 0.5(5) . . . . ?
C32 C31 C33 C29 -0.9(5) . . . . ?
C28 C29 C33 C31 -0.5(5) . . . . ?
C5 C29 C33 C31 179.0(3) . . . . ?
C62 C64 C68 C71 7.0(4) . . . . ?
C66 C64 C68 C71 -172.1(3) . . . . ?
C62 C64 C68 C70 -113.6(3) . . . . ?
C66 C64 C68 C70 67.3(4) . . . . ?
C62 C64 C68 C69 127.1(3) . . . . ?
C66 C64 C68 C69 -52.1(4) . . . . ?
N3 C2 C18 C7 3.5(5) . . . . ?
C9 C2 C18 C7 -166.7(3) . . . . ?
N3 C2 C18 C39 -177.4(3) . . . . ?
C9 C2 C18 C39 12.5(4) . . . . ?
N2 C7 C18 C2 -10.4(5) . . . . ?
C17 C7 C18 C2 170.8(3) . . . . ?
N2 C7 C18 C39 170.4(3) . . . . ?
C17 C7 C18 C39 -8.3(5) . . . . ?
C11 C15 C19 C6 -3.0(4) . . . . ?
N4 C6 C19 C15 3.1(4) . . . . ?
C14 C6 C19 C15 -173.9(3) . . . . ?
N4 C11 C21 C8 -6.7(5) . . . . ?
C15 C11 C21 C8 164.1(3) . . . . ?
N4 C11 C21 C63 176.6(3) . . . . ?
C15 C11 C21 C63 -12.6(5) . . . . ?
N1 C8 C21 C11 9.4(5) . . . . ?
C10 C8 C21 C11 -169.3(3) . . . . ?
N1 C8 C21 C63 -173.9(3) . . . . ?
C10 C8 C21 C63 7.3(5) . . . . ?
C66 C63 C21 C11 -78.0(4) . . . . ?
C65 C63 C21 C11 102.2(4) . . . . ?
C66 C63 C21 C8 105.2(3) . . . . ?
C65 C63 C21 C8 -74.6(4) . . . . ?
C63 C65 C67 C62 0.0(5) . . . . ?
C63 C65 C67 C72 179.9(3) . . . . ?
C64 C62 C67 C65 -0.2(5) . . . . ?
C64 C62 C67 C72 179.9(3) . . . . ?
C73 C72 C67 C65 0.4(4) . . . . ?
C75 C72 C67 C65 -119.4(3) . . . . ?
C74 C72 C67 C65 120.7(3) . . . . ?
C73 C72 C67 C62 -179.6(3) . . . . ?
C75 C72 C67 C62 60.6(4) . . . . ?
C74 C72 C67 C62 -59.3(4) . . . . ?
C48 C51 C52 C53 0.9(5) . . . . ?
C48 C51 C52 C14 -177.6(3) . . . . ?
C6 C14 C52 C53 80.2(4) . . . . ?
C13 C14 C52 C53 -98.9(4) . . . . ?
C6 C14 C52 C51 -101.4(3) . . . . ?
C13 C14 C52 C51 79.5(4) . . . . ?
C51 C48 C54 C55 -42.3(4) . . . . ?
C49 C48 C54 C55 140.1(3) . . . . ?
C51 C48 C54 C57 -166.0(4) . . . . ?
C49 C48 C54 C57 16.4(5) . . . . ?
C51 C48 C54 C56 76.9(4) . . . . ?
C49 C48 C54 C56 -100.7(4) . . . . ?
C35 C37 C39 C38 -1.0(5) . . . . ?
C35 C37 C39 C18 177.2(3) . . . . ?
C36 C38 C39 C37 0.1(5) . . . . ?
C36 C38 C39 C18 -178.0(3) . . . . ?
C2 C18 C39 C37 74.2(4) . . . . ?
C7 C18 C39 C37 -106.7(3) . . . . ?
C2 C18 C39 C38 -107.6(3) . . . . ?
C7 C18 C39 C38 71.5(4) . . . . ?
C51 C52 C53 C50 -1.1(4) . . . . ?
C14 C52 C53 C50 177.3(3) . . . . ?
C49 C50 C53 C52 0.4(4) . . . . ?
C58 C50 C53 C52 179.7(3) . . . . ?
C80 C76 C79 C77 9.9(13) . . . . ?
C78 C76 C79 C77 -176.7(7) . . . . ?
C82 C77 C79 C76 -10.1(15) . . . . ?
C79 C76 C80 C81 -6.1(14) . . . . ?
C78 C76 C80 C81 -178.7(8) . . . . ?
C76 C80 C81 C82 1.8(16) . . . . ?
C80 C81 C82 C77 -2.3(16) . . . . ?
C79 C77 C82 C81 6.5(16) . . . . ?
C87 C83 C84 C88 -1(21) . . . 3_666 ?
C89 C83 C84 C88 -168(22) 3_666 . . 3_666 ?
C85 C83 C84 C88 -1(21) 3_666 . . 3_666 ?
C87 C83 C84 C85 -0.1(8) . . . 3_666 ?
C89 C83 C84 C85 -166.4(18) 3_666 . . 3_666 ?
C87 C83 C84 C89 166.3(14) . . . 3_666 ?
C85 C83 C84 C89 166.4(18) 3_666 . . 3_666 ?
C87 C83 C84 C85 0.0 . . . . ?
C89 C83 C84 C85 -166.3(14) 3_666 . . . ?
C85 C83 C84 C85 0.1(8) 3_666 . . . ?
C88 C84 C85 C85 180(5) 3_666 . . 3_666 ?
C89 C84 C85 C85 -130(5) 3_666 . . 3_666 ?
C83 C84 C85 C85 -0.2(16) . . . 3_666 ?
C85 C84 C85 C88 -180(5) 3_666 . . 3_666 ?
C89 C84 C85 C88 50(4) 3_666 . . 3_666 ?
C83 C84 C85 C88 -180(3) . . . 3_666 ?
C88 C84 C85 C84 180(5) 3_666 . . 3_666 ?
C85 C84 C85 C84 0.0(15) 3_666 . . 3_666 ?
C89 C84 C85 C84 -130(5) 3_666 . . 3_666 ?
C83 C84 C85 C84 0(3) . . . 3_666 ?
C88 C84 C85 C88 180(3) 3_666 . . . ?
C85 C84 C85 C88 0.2(16) 3_666 . . . ?
C89 C84 C85 C88 -130(4) 3_666 . . . ?
C83 C84 C85 C88 0.0 . . . . ?
C88 C84 C85 C86 -0.1(18) 3_666 . . 3_666 ?
C85 C84 C85 C86 -180(3) 3_666 . . 3_666 ?
C89 C84 C85 C86 50(4) 3_666 . . 3_666 ?
C83 C84 C85 C86 -179.9(15) . . . 3_666 ?
C88 C84 C85 C83 0.0(17) 3_666 . . 3_666 ?
C85 C84 C85 C83 -180(4) 3_666 . . 3_666 ?
C89 C84 C85 C83 50(4) 3_666 . . 3_666 ?
C83 C84 C85 C83 -180(2) . . . 3_666 ?
C85 C85 C88 C84 -180(5) 3_666 . . 3_666 ?
C88 C85 C88 C84 -180(5) 3_666 . . 3_666 ?
C84 C85 C88 C84 -180(3) . . . 3_666 ?
C86 C85 C88 C84 0(3) 3_666 . . 3_666 ?
C83 C85 C88 C84 0(2) 3_666 . . 3_666 ?
C88 C85 C88 C85 0.0(17) 3_666 . . 3_666 ?
C84 C85 C88 C85 180(5) 3_666 . . 3_666 ?
C84 C85 C88 C85 -0.2(18) . . . 3_666 ?
C86 C85 C88 C85 180(6) 3_666 . . 3_666 ?
C83 C85 C88 C85 180(3) 3_666 . . 3_666 ?
C85 C85 C88 C86 0.2(18) 3_666 . . . ?
C88 C85 C88 C86 0(3) 3_666 . . . ?
C84 C85 C88 C86 180(3) 3_666 . . . ?
C84 C85 C88 C86 0.0 . . . . ?
C86 C85 C88 C86 180(4) 3_666 . . . ?
C83 C85 C88 C86 179.9(7) 3_666 . . . ?
C85 C85 C88 C89 -169(3) 3_666 . . . ?
C88 C85 C88 C89 -169(3) 3_666 . . . ?
C84 C85 C88 C89 11(2) 3_666 . . . ?
C84 C85 C88 C89 -169.2(12) . . . . ?
C86 C85 C88 C89 11(4) 3_666 . . . ?
C83 C85 C88 C89 10.7(11) 3_666 . . . ?
C84 C88 C86 C87 179(100) 3_666 . . . ?
C85 C88 C86 C87 0.1(10) 3_666 . . . ?
C85 C88 C86 C87 0.0 . . . . ?
C89 C88 C86 C87 167.1(14) . . . . ?
C84 C88 C86 C85 179(100) 3_666 . . 3_666 ?
C85 C88 C86 C85 -0.1(10) . . . 3_666 ?
C89 C88 C86 C85 167(2) . . . 3_666 ?
C88 C86 C87 C83 0.0 . . . . ?
C85 C86 C87 C83 0.1(6) 3_666 . . . ?
C84 C83 C87 C86 0.0 . . . . ?
C89 C83 C87 C86 56(4) 3_666 . . . ?
C85 C83 C87 C86 -0.1(6) 3_666 . . . ?
C85 C88 C89 C84 -23(2) 3_666 . . 3_666 ?
C85 C88 C89 C84 -14(3) . . . 3_666 ?
C86 C88 C89 C84 178(4) . . . 3_666 ?
C84 C88 C89 C83 1(3) 3_666 . . 3_666 ?
C85 C88 C89 C83 -22(3) 3_666 . . 3_666 ?
C85 C88 C89 C83 -12.6(12) . . . 3_666 ?
C86 C88 C89 C83 179.4(8) . . . 3_666 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.644
_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_40613fu
_database_code_depnum_ccdc_archive 'CCDC 1469156'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H77 Cl1.20 N5 Ni O1.30'
_chemical_formula_weight         1170.47

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'
Cl Cl 0.3639 0.7018 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.375(7)
_cell_length_b                   16.832(10)
_cell_length_c                   18.491(10)
_cell_angle_alpha                110.391(8)
_cell_angle_beta                 98.378(15)
_cell_angle_gamma                106.7253(10)
_cell_volume                     3325(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1991
_cell_measurement_theta_min      25.8
_cell_measurement_theta_max      68.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1242
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40688
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.76
_diffrn_reflns_theta_max         64.99
_reflns_number_total             11008
_reflns_number_gt                8344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1380P)²+2.2439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11008
_refine_ls_number_parameters     895
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2483
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3916(3) -0.0583(2) 0.0458(2) 0.0337(7) Uani 1 1 d . . .
C2 C 0.3264(3) -0.0469(2) -0.0183(2) 0.0337(7) Uani 1 1 d . . .
C3 C 0.3438(3) 0.0429(3) 0.0084(2) 0.0358(8) Uani 1 1 d . . .
H1 H 0.3143 0.0719 -0.0212 0.043 Uiso 1 1 calc R . .
C4 C 0.4149(3) 0.0858(2) 0.0898(2) 0.0332(7) Uani 1 1 d . . .
C5 C 0.4354(3) 0.1741(2) 0.1446(2) 0.0351(8) Uani 1 1 d . . .
C6 C 0.4894(3) 0.2046(3) 0.2257(2) 0.0375(8) Uani 1 1 d . . .
C7 C 0.4850(3) 0.2841(3) 0.2885(2) 0.0411(8) Uani 1 1 d . . .
H2 H 0.4556 0.3277 0.2809 0.049 Uiso 1 1 calc R . .
C8 C 0.5302(3) 0.2844(3) 0.3592(2) 0.0422(9) Uani 1 1 d . . .
H3 H 0.5364 0.3272 0.4108 0.051 Uiso 1 1 calc R . .
C9 C 0.5672(3) 0.2082(3) 0.3423(2) 0.0376(8) Uani 1 1 d . . .
C10 C 0.6288(3) 0.1900(3) 0.3996(2) 0.0401(8) Uani 1 1 d . . .
C11 C 0.6828(3) 0.1274(3) 0.3792(2) 0.0395(8) Uani 1 1 d . . .
C12 C 0.7788(3) 0.1264(3) 0.4319(2) 0.0458(9) Uani 1 1 d . . .
H4 H 0.8071 0.1613 0.4883 0.055 Uiso 1 1 calc R . .
C13 C 0.8214(3) 0.0674(3) 0.3877(2) 0.0451(9) Uani 1 1 d . . .
H5 H 0.8872 0.0545 0.4064 0.054 Uiso 1 1 calc R . .
C14 C 0.7493(3) 0.0274(3) 0.3067(2) 0.0398(8) Uani 1 1 d . . .
C15 C 0.7532(3) -0.0474(3) 0.2454(2) 0.0369(8) Uani 1 1 d . . .
C16 C 0.6609(3) -0.0991(2) 0.1755(2) 0.0340(8) Uani 1 1 d . . .
C17 C 0.6425(3) -0.1879(3) 0.1184(2) 0.0377(8) Uani 1 1 d . . .
H6 H 0.6947 -0.2197 0.1182 0.045 Uiso 1 1 calc R . .
C18 C 0.5372(3) -0.2187(3) 0.0643(2) 0.0360(8) Uani 1 1 d . . .
H7 H 0.5002 -0.2768 0.0206 0.043 Uiso 1 1 calc R . .
C19 C 0.4927(3) -0.1464(2) 0.0862(2) 0.0351(8) Uani 1 1 d . . .
C20 C 0.4006(3) -0.1410(2) 0.0368(2) 0.0315(7) Uani 1 1 d . . .
C21 C 0.3827(3) 0.2330(3) 0.1193(2) 0.0367(8) Uani 1 1 d . . .
C22 C 0.2621(3) 0.2004(3) 0.0830(2) 0.0394(8) Uani 1 1 d . . .
H8 H 0.2149 0.1403 0.0735 0.047 Uiso 1 1 calc R . .
C23 C 0.2100(3) 0.2545(3) 0.0606(2) 0.0428(9) Uani 1 1 d . . .
C24 C 0.2826(3) 0.3437(3) 0.0782(2) 0.0439(9) Uani 1 1 d . . .
H9 H 0.2483 0.3816 0.0636 0.053 Uiso 1 1 calc R . .
C25 C 0.4024(3) 0.3797(3) 0.1160(2) 0.0405(8) Uani 1 1 d . . .
C26 C 0.4512(3) 0.3206(3) 0.1341(2) 0.0389(8) Uani 1 1 d . . .
H10 H 0.5334 0.3417 0.1570 0.047 Uiso 1 1 calc R . .
C27 C 0.0782(3) 0.2198(3) 0.0203(3) 0.0504(10) Uani 1 1 d . . .
C28 C 0.0612(4) 0.2258(4) -0.0615(3) 0.0730(14) Uani 1 1 d . . .
H11 H 0.1026 0.2886 -0.0538 0.109 Uiso 1 1 calc R . .
H12 H -0.0226 0.2076 -0.0863 0.109 Uiso 1 1 calc R . .
H13 H 0.0929 0.1852 -0.0965 0.109 Uiso 1 1 calc R . .
C29 C 0.0135(4) 0.1225(4) 0.0070(4) 0.0748(15) Uani 1 1 d . . .
H14 H 0.0229 0.1177 0.0587 0.112 Uiso 1 1 calc R . .
H15 H 0.0458 0.0822 -0.0278 0.112 Uiso 1 1 calc R . .
H16 H -0.0700 0.1045 -0.0184 0.112 Uiso 1 1 calc R . .
C30 C 0.0228(4) 0.2811(4) 0.0727(3) 0.0771(16) Uani 1 1 d . . .
H17 H 0.0631 0.3444 0.0815 0.116 Uiso 1 1 calc R . .
H18 H 0.0305 0.2766 0.1245 0.116 Uiso 1 1 calc R . .
H19 H -0.0605 0.2613 0.0455 0.116 Uiso 1 1 calc R . .
C31 C 0.4807(4) 0.4775(3) 0.1361(3) 0.0484(10) Uani 1 1 d . . .
C32 C 0.5662(4) 0.4759(3) 0.0839(3) 0.0624(13) Uani 1 1 d . . .
H20 H 0.6170 0.5384 0.0966 0.094 Uiso 1 1 calc R . .
H21 H 0.5219 0.4463 0.0271 0.094 Uiso 1 1 calc R . .
H22 H 0.6145 0.4420 0.0944 0.094 Uiso 1 1 calc R . .
C33 C 0.4102(4) 0.5342(3) 0.1209(3) 0.0556(11) Uani 1 1 d . . .
H23 H 0.4639 0.5960 0.1343 0.083 Uiso 1 1 calc R . .
H24 H 0.3557 0.5367 0.1544 0.083 Uiso 1 1 calc R . .
H25 H 0.3658 0.5061 0.0642 0.083 Uiso 1 1 calc R . .
C34 C 0.5534(5) 0.5240(3) 0.2245(3) 0.0723(14) Uani 1 1 d . . .
H26 H 0.6038 0.5864 0.2367 0.108 Uiso 1 1 calc R . .
H27 H 0.6021 0.4899 0.2339 0.108 Uiso 1 1 calc R . .
H28 H 0.5005 0.5252 0.2591 0.108 Uiso 1 1 calc R . .
C35 C 0.6441(3) 0.2426(3) 0.4875(2) 0.0412(9) Uani 1 1 d . . .
C36 C 0.5908(3) 0.1950(3) 0.5286(2) 0.0384(8) Uani 1 1 d . . .
H29 H 0.5465 0.1316 0.5006 0.046 Uiso 1 1 calc R . .
C37 C 0.6008(3) 0.2382(3) 0.6104(2) 0.0404(8) Uani 1 1 d . C .
C38 C 0.6692(3) 0.3303(3) 0.6486(2) 0.0478(10) Uani 1 1 d . . .
H30 H 0.6780 0.3608 0.7043 0.057 Uiso 1 1 calc R . .
C39 C 0.7258(4) 0.3806(3) 0.6096(3) 0.0544(11) Uani 1 1 d . . .
C40 C 0.7111(4) 0.3341(3) 0.5280(2) 0.0495(10) Uani 1 1 d . . .
H31 H 0.7481 0.3661 0.4996 0.059 Uiso 1 1 calc R . .
C41 C 0.5385(3) 0.1842(3) 0.6538(2) 0.0439(9) Uani 1 1 d . . .
C45 C 0.8005(5) 0.4830(3) 0.6569(3) 0.0685(14) Uani 1 1 d . . .
C46 C 0.7217(6) 0.5344(4) 0.6911(5) 0.107(2) Uani 1 1 d . . .
H32 H 0.6852 0.5090 0.7258 0.161 Uiso 1 1 calc R . .
H33 H 0.6605 0.5276 0.6469 0.161 Uiso 1 1 calc R . .
H34 H 0.7694 0.5990 0.7224 0.161 Uiso 1 1 calc R . .
C47 C 0.8913(6) 0.4978(4) 0.7286(4) 0.101(2) Uani 1 1 d . . .
H35 H 0.8528 0.4706 0.7615 0.152 Uiso 1 1 calc R . .
H36 H 0.9335 0.5632 0.7604 0.152 Uiso 1 1 calc R . .
H37 H 0.9468 0.4691 0.7106 0.152 Uiso 1 1 calc R . .
C48 C 0.8549(6) 0.5260(4) 0.6060(3) 0.090(2) Uani 1 1 d . . .
H38 H 0.7934 0.5157 0.5602 0.136 Uiso 1 1 calc R . .
H39 H 0.9109 0.4988 0.5865 0.136 Uiso 1 1 calc R . .
H40 H 0.8958 0.5915 0.6380 0.136 Uiso 1 1 calc R . .
C49 C 0.8608(3) -0.0704(3) 0.2573(2) 0.0408(9) Uani 1 1 d . . .
C50 C 0.9659(3) -0.0075(3) 0.2611(2) 0.0451(9) Uani 1 1 d . B .
H41 H 0.9658 0.0454 0.2534 0.054 Uiso 1 1 calc R . .
C51 C 1.0711(3) -0.0214(3) 0.2760(3) 0.0536(11) Uani 1 1 d . . .
C52 C 1.0668(3) -0.0994(3) 0.2879(3) 0.0597(12) Uani 1 1 d . A .
H42 H 1.1380 -0.1093 0.2989 0.072 Uiso 1 1 calc R . .
C53 C 0.9644(4) -0.1630(3) 0.2846(3) 0.0609(13) Uani 1 1 d . . .
C54 C 0.8600(3) -0.1472(3) 0.2688(3) 0.0500(10) Uani 1 1 d . A .
H43 H 0.7881 -0.1897 0.2661 0.060 Uiso 1 1 calc R . .
N5 N 0.3242(2) -0.2192(2) -0.03203(18) 0.0362(7) Uani 1 1 d . . .
C64 C 0.2691(3) -0.2103(3) -0.0989(2) 0.0382(8) Uani 1 1 d . . .
C65 C 0.2124(3) -0.2879(3) -0.1702(2) 0.0424(9) Uani 1 1 d . . .
C66 C 0.1583(3) -0.2831(3) -0.2380(2) 0.0483(10) Uani 1 1 d . . .
H44 H 0.1220 -0.3365 -0.2865 0.058 Uiso 1 1 calc R . .
C67 C 0.1567(3) -0.2000(3) -0.2354(2) 0.0464(9) Uani 1 1 d . . .
H45 H 0.1199 -0.1965 -0.2824 0.056 Uiso 1 1 calc R . .
C68 C 0.2087(3) -0.1219(3) -0.1644(2) 0.0413(9) Uani 1 1 d . . .
H46 H 0.2048 -0.0658 -0.1627 0.050 Uiso 1 1 calc R . .
C69 C 0.2670(3) -0.1253(3) -0.0951(2) 0.0378(8) Uani 1 1 d . . .
C70 C 0.2652(3) -0.3029(2) -0.0272(2) 0.0393(8) Uani 1 1 d . . .
C71 C 0.2058(3) -0.3791(3) -0.1000(2) 0.0430(9) Uani 1 1 d . . .
C72 C 0.1404(3) -0.4616(3) -0.1021(3) 0.0533(11) Uani 1 1 d . . .
H47 H 0.0996 -0.5120 -0.1522 0.064 Uiso 1 1 calc R . .
C73 C 0.1340(4) -0.4710(3) -0.0313(3) 0.0549(11) Uani 1 1 d . . .
H48 H 0.0905 -0.5282 -0.0324 0.066 Uiso 1 1 calc R . .
C74 C 0.1913(4) -0.3965(3) 0.0411(3) 0.0533(11) Uani 1 1 d . . .
H49 H 0.1864 -0.4029 0.0897 0.064 Uiso 1 1 calc R . .
C75 C 0.2566(3) -0.3118(3) 0.0439(2) 0.0422(9) Uani 1 1 d . . .
H50 H 0.2947 -0.2608 0.0940 0.051 Uiso 1 1 calc R . .
N1 N 0.4489(2) 0.02319(19) 0.11063(17) 0.0326(6) Uani 1 1 d . . .
N2 N 0.5411(2) 0.1590(2) 0.26002(18) 0.0366(7) Uani 1 1 d . . .
N3 N 0.6649(2) 0.0652(2) 0.30224(18) 0.0381(7) Uani 1 1 d . . .
N4 N 0.5679(2) -0.0732(2) 0.15523(17) 0.0332(6) Uani 1 1 d . . .
O1 O 0.2124(2) -0.37122(19) -0.17231(17) 0.0507(7) Uani 1 1 d . . .
Ni1 Ni 0.55514(5) 0.04368(4) 0.20694(3) 0.0340(2) Uani 1 1 d . . .
C59 C 0.9514(10) -0.2441(8) 0.3179(8) 0.058(3) Uani 0.536(9) 1 d P A 1
C60 C 0.9256(9) -0.2234(8) 0.3992(7) 0.079(3) Uani 0.536(9) 1 d P A 1
H51 H 0.9920 -0.1717 0.4407 0.119 Uiso 0.536(9) 1 calc PR A 1
H52 H 0.9134 -0.2768 0.4116 0.119 Uiso 0.536(9) 1 calc PR A 1
H53 H 0.8547 -0.2083 0.3976 0.119 Uiso 0.536(9) 1 calc PR A 1
C62 C 1.0645(9) -0.2651(9) 0.3216(8) 0.073(3) Uani 0.536(9) 1 d P A 1
H54 H 1.1300 -0.2118 0.3623 0.109 Uiso 0.536(9) 1 calc PR A 1
H55 H 1.0807 -0.2796 0.2692 0.109 Uiso 0.536(9) 1 calc PR A 1
H56 H 1.0548 -0.3171 0.3358 0.109 Uiso 0.536(9) 1 calc PR A 1
C61 C 0.8568(14) -0.3227(13) 0.2654(10) 0.068(7) Uani 0.536(9) 1 d P A 1
H57 H 0.8659 -0.3398 0.2109 0.102 Uiso 0.536(9) 1 calc PR A 1
H58 H 0.7837 -0.3112 0.2664 0.102 Uiso 0.536(9) 1 calc PR A 1
H59 H 0.8545 -0.3723 0.2821 0.102 Uiso 0.536(9) 1 calc PR A 1
C159 C 0.9819(9) -0.2470(7) 0.2820(7) 0.039(2) Uani 0.464(9) 1 d P A 2
C160 C 1.0572(9) -0.2179(8) 0.3660(7) 0.054(3) Uani 0.464(9) 1 d P A 2
H60 H 1.0732 -0.2700 0.3706 0.081 Uiso 0.464(9) 1 calc PR A 2
H61 H 1.0157 -0.1959 0.4053 0.081 Uiso 0.464(9) 1 calc PR A 2
H62 H 1.1315 -0.1691 0.3764 0.081 Uiso 0.464(9) 1 calc PR A 2
C162 C 1.0416(7) -0.2911(6) 0.2207(6) 0.048(3) Uani 0.464(9) 1 d P A 2
H63 H 1.0466 -0.3462 0.2255 0.072 Uiso 0.464(9) 1 calc PR A 2
H64 H 1.1207 -0.2481 0.2311 0.072 Uiso 0.464(9) 1 calc PR A 2
H65 H 0.9956 -0.3072 0.1664 0.072 Uiso 0.464(9) 1 calc PR A 2
C161 C 0.858(2) -0.322(2) 0.259(2) 0.111(13) Uani 0.464(9) 1 d P A 2
H66 H 0.8663 -0.3783 0.2577 0.166 Uiso 0.464(9) 1 calc PR A 2
H67 H 0.8124 -0.3326 0.2064 0.166 Uiso 0.464(9) 1 calc PR A 2
H68 H 0.8167 -0.3011 0.2993 0.166 Uiso 0.464(9) 1 calc PR A 2
C55 C 1.1868(15) 0.0566(11) 0.2840(12) 0.054(3) Uani 0.65(3) 1 d PU B 1
C56 C 1.1699(10) 0.1374(12) 0.2720(11) 0.079(4) Uani 0.65(3) 1 d PU B 1
H69 H 1.1311 0.1652 0.3109 0.118 Uiso 0.65(3) 1 calc PR B 1
H70 H 1.1212 0.1169 0.2175 0.118 Uiso 0.65(3) 1 calc PR B 1
H71 H 1.2464 0.1823 0.2800 0.118 Uiso 0.65(3) 1 calc PR B 1
C57 C 1.2682(19) 0.0799(18) 0.3679(15) 0.097(7) Uani 0.65(3) 1 d PU B 1
H72 H 1.2331 0.1055 0.4103 0.146 Uiso 0.65(3) 1 calc PR B 1
H73 H 1.3455 0.1244 0.3766 0.146 Uiso 0.65(3) 1 calc PR B 1
H74 H 1.2769 0.0243 0.3693 0.146 Uiso 0.65(3) 1 calc PR B 1
C58 C 1.2440(9) 0.0097(12) 0.2195(7) 0.082(5) Uani 0.65(3) 1 d PU B 1
H75 H 1.3165 0.0550 0.2218 0.124 Uiso 0.65(3) 1 calc PR B 1
H76 H 1.1892 -0.0165 0.1661 0.124 Uiso 0.65(3) 1 calc PR B 1
H77 H 1.2621 -0.0387 0.2305 0.124 Uiso 0.65(3) 1 calc PR B 1
C155 C 1.190(3) 0.024(2) 0.278(2) 0.062(7) Uani 0.35(3) 1 d PU B 2
C156 C 1.1814(18) 0.094(2) 0.241(2) 0.080(7) Uani 0.35(3) 1 d PU B 2
H78 H 1.1286 0.0616 0.1866 0.120 Uiso 0.35(3) 1 calc PR B 2
H79 H 1.2595 0.1277 0.2395 0.120 Uiso 0.35(3) 1 calc PR B 2
H80 H 1.1507 0.1370 0.2745 0.120 Uiso 0.35(3) 1 calc PR B 2
C158 C 1.2477(18) -0.040(3) 0.2232(16) 0.088(7) Uani 0.35(3) 1 d PU B 2
H81 H 1.1956 -0.0739 0.1685 0.132 Uiso 0.35(3) 1 calc PR B 2
H82 H 1.2593 -0.0822 0.2458 0.132 Uiso 0.35(3) 1 calc PR B 2
H83 H 1.3235 -0.0017 0.2220 0.132 Uiso 0.35(3) 1 calc PR B 2
C157 C 1.273(2) 0.092(2) 0.364(2) 0.038(5) Uani 0.35(3) 1 d PU B 2
H84 H 1.2937 0.0573 0.3935 0.057 Uiso 0.35(3) 1 calc PR B 2
H85 H 1.2320 0.1289 0.3937 0.057 Uiso 0.35(3) 1 calc PR B 2
H86 H 1.3444 0.1320 0.3600 0.057 Uiso 0.35(3) 1 calc PR B 2
C42 C 0.4054(9) 0.1508(11) 0.6176(9) 0.107(5) Uani 0.62 1 d P C 1
H87 H 0.3865 0.1199 0.5591 0.161 Uiso 0.62 1 calc PR C 1
H88 H 0.3800 0.2030 0.6320 0.161 Uiso 0.62 1 calc PR C 1
H89 H 0.3648 0.1083 0.6387 0.161 Uiso 0.62 1 calc PR C 1
C43 C 0.5754(17) 0.2320(12) 0.7395(9) 0.102(7) Uani 0.62 1 d P C 1
H90 H 0.5324 0.1937 0.7633 0.153 Uiso 0.62 1 calc PR C 1
H91 H 0.5592 0.2884 0.7549 0.153 Uiso 0.62 1 calc PR C 1
H92 H 0.6597 0.2467 0.7590 0.153 Uiso 0.62 1 calc PR C 1
C44 C 0.5693(10) 0.0962(8) 0.6365(8) 0.076(3) Uani 0.62 1 d P C 1
H93 H 0.5437 0.0587 0.5786 0.114 Uiso 0.62 1 calc PR C 1
H94 H 0.5290 0.0614 0.6639 0.114 Uiso 0.62 1 calc PR C 1
H95 H 0.6542 0.1137 0.6562 0.114 Uiso 0.62 1 calc PR C 1
C142 C 0.4288(12) 0.2114(9) 0.6666(10) 0.057(4) Uani 0.38 1 d P C 2
H96 H 0.4550 0.2773 0.6977 0.085 Uiso 0.38 1 calc PR C 2
H97 H 0.3876 0.1796 0.6958 0.085 Uiso 0.38 1 calc PR C 2
H98 H 0.3756 0.1943 0.6144 0.085 Uiso 0.38 1 calc PR C 2
C143 C 0.5041(13) 0.0846(10) 0.6110(10) 0.054(4) Uani 0.38 1 d P C 2
H99 H 0.4652 0.0545 0.6421 0.082 Uiso 0.38 1 calc PR C 2
H100 H 0.5741 0.0699 0.6045 0.082 Uiso 0.38 1 calc PR C 2
H101 H 0.4500 0.0634 0.5581 0.082 Uiso 0.38 1 calc PR C 2
C144 C 0.616(3) 0.219(3) 0.743(2) 0.078(8) Uani 0.38 1 d P C 2
H102 H 0.6263 0.2825 0.7728 0.117 Uiso 0.38 1 calc PR C 2
H103 H 0.6925 0.2138 0.7414 0.117 Uiso 0.38 1 calc PR C 2
H104 H 0.5763 0.1815 0.7683 0.117 Uiso 0.38 1 calc PR C 2
Cl1 Cl 0.6091(6) 0.6715(4) 0.4575(3) 0.143(3) Uani 0.409(5) 1 d PDU D 1
Cl2 Cl 0.7262(8) 0.5276(5) 0.4067(4) 0.186(4) Uani 0.409(5) 1 d PDU D 1
Cl4 Cl 0.8685(10) 0.7048(6) 0.5119(6) 0.232(5) Uani 0.409(5) 1 d PDU D 1
C163 C 0.7154(17) 0.6308(12) 0.4809(16) 0.198(12) Uani 0.409(5) 1 d PDU D 1
H105 H 0.7016 0.6162 0.5275 0.238 Uiso 0.409(5) 1 calc PR D 1
C164 C 0.369(2) 0.4887(12) 0.5570(15) 0.088(6) Uani 0.296(3) 1 d PDU . 2
C165 C 0.409(3) 0.511(3) 0.486(2) 0.203(12) Uani 0.296(3) 1 d PDU . 2
O5 O 0.5368(16) 0.5248(12) 0.4925(14) 0.120(6) Uani 0.296(3) 1 d PDU . 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
C1 N1 1.367(5) . ?
C1 C20 1.382(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.356(5) . ?
C2 C69 1.460(5) . ?
C3 C4 1.432(5) . ?
C3 H1 0.9500 . ?
C4 N1 1.388(4) . ?
C4 C5 1.400(5) . ?
C5 C6 1.391(5) . ?
C5 C21 1.496(5) . ?
C6 N2 1.379(5) . ?
C6 C7 1.456(5) . ?
C7 C8 1.343(5) . ?
C7 H2 0.9500 . ?
C8 C9 1.433(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.385(5) . ?
C9 N2 1.389(5) . ?
C10 C11 1.380(5) . ?
C10 C35 1.508(5) . ?
C11 N3 1.380(5) . ?
C11 C12 1.431(5) . ?
C12 C13 1.340(6) . ?
C12 H4 0.9500 . ?
C13 C14 1.433(5) . ?
C13 H5 0.9500 . ?
C14 N3 1.378(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.396(5) . ?
C15 C49 1.497(5) . ?
C16 N4 1.391(4) . ?
C16 C17 1.426(5) . ?
C17 C18 1.355(5) . ?
C17 H6 0.9500 . ?
C18 C19 1.433(5) . ?
C18 H7 0.9500 . ?
C19 N4 1.383(4) . ?
C19 C20 1.400(5) . ?
C20 N5 1.419(4) . ?
C21 C26 1.378(5) . ?
C21 C22 1.400(5) . ?
C22 C23 1.392(5) . ?
C22 H8 0.9500 . ?
C23 C24 1.401(6) . ?
C23 C27 1.534(5) . ?
C24 C25 1.393(5) . ?
C24 H9 0.9500 . ?
C25 C26 1.407(5) . ?
C25 C31 1.530(6) . ?
C26 H10 0.9500 . ?
C27 C29 1.514(7) . ?
C27 C28 1.540(7) . ?
C27 C30 1.542(6) . ?
C28 H11 0.9800 . ?
C28 H12 0.9800 . ?
C28 H13 0.9800 . ?
C29 H14 0.9800 . ?
C29 H15 0.9800 . ?
C29 H16 0.9800 . ?
C30 H17 0.9800 . ?
C30 H18 0.9800 . ?
C30 H19 0.9800 . ?
C31 C33 1.531(5) . ?
C31 C32 1.532(6) . ?
C31 C34 1.539(6) . ?
C32 H20 0.9800 . ?
C32 H21 0.9800 . ?
C32 H22 0.9800 . ?
C33 H23 0.9800 . ?
C33 H24 0.9800 . ?
C33 H25 0.9800 . ?
C34 H26 0.9800 . ?
C34 H27 0.9800 . ?
C34 H28 0.9800 . ?
C35 C40 1.378(6) . ?
C35 C36 1.386(5) . ?
C36 C37 1.400(5) . ?
C36 H29 0.9500 . ?
C37 C38 1.388(6) . ?
C37 C41 1.533(5) . ?
C38 C39 1.400(6) . ?
C38 H30 0.9500 . ?
C39 C40 1.393(6) . ?
C39 C45 1.544(6) . ?
C40 H31 0.9500 . ?
C41 C43 1.435(16) . ?
C41 C143 1.477(16) . ?
C41 C42 1.536(11) . ?
C41 C44 1.571(11) . ?
C41 C142 1.577(14) . ?
C41 C144 1.58(3) . ?
C45 C48 1.496(7) . ?
C45 C47 1.502(7) . ?
C45 C46 1.544(9) . ?
C46 H32 0.9800 . ?
C46 H33 0.9800 . ?
C46 H34 0.9800 . ?
C47 H35 0.9800 . ?
C47 H36 0.9800 . ?
C47 H37 0.9800 . ?
C48 H38 0.9800 . ?
C48 H39 0.9800 . ?
C48 H40 0.9800 . ?
C49 C54 1.379(6) . ?
C49 C50 1.395(5) . ?
C50 C51 1.393(6) . ?
C50 H41 0.9500 . ?
C51 C52 1.392(7) . ?
C51 C155 1.44(4) . ?
C51 C55 1.587(17) . ?
C52 C53 1.381(7) . ?
C52 H42 0.9500 . ?
C53 C54 1.403(5) . ?
C53 C159 1.477(11) . ?
C53 C59 1.660(13) . ?
C54 H43 0.9500 . ?
N5 C64 1.399(5) . ?
N5 C70 1.428(5) . ?
C64 C65 1.393(5) . ?
C64 C69 1.415(5) . ?
C65 C66 1.372(6) . ?
C65 O1 1.390(5) . ?
C66 C67 1.389(6) . ?
C66 H44 0.9500 . ?
C67 C68 1.389(6) . ?
C67 H45 0.9500 . ?
C68 C69 1.403(5) . ?
C68 H46 0.9500 . ?
C70 C75 1.390(6) . ?
C70 C71 1.400(5) . ?
C71 C72 1.374(6) . ?
C71 O1 1.401(5) . ?
C72 C73 1.384(7) . ?
C72 H47 0.9500 . ?
C73 C74 1.382(6) . ?
C73 H48 0.9500 . ?
C74 C75 1.401(6) . ?
C74 H49 0.9500 . ?
C75 H50 0.9500 . ?
N1 Ni1 1.910(3) . ?
N2 Ni1 1.918(3) . ?
N3 Ni1 1.912(3) . ?
N4 Ni1 1.929(3) . ?
C59 C61 1.39(2) . ?
C59 C60 1.524(18) . ?
C59 C62 1.537(14) . ?
C60 H51 0.9800 . ?
C60 H52 0.9800 . ?
C60 H53 0.9800 . ?
C62 H54 0.9800 . ?
C62 H55 0.9800 . ?
C62 H56 0.9800 . ?
C61 H57 0.9800 . ?
C61 H58 0.9800 . ?
C61 H59 0.9800 . ?
C159 C160 1.519(13) . ?
C159 C162 1.535(16) . ?
C159 C161 1.56(3) . ?
C160 H60 0.9800 . ?
C160 H61 0.9800 . ?
C160 H62 0.9800 . ?
C162 H63 0.9800 . ?
C162 H64 0.9800 . ?
C162 H65 0.9800 . ?
C161 H66 0.9800 . ?
C161 H67 0.9800 . ?
C161 H68 0.9800 . ?
C55 C56 1.518(17) . ?
C55 C57 1.57(3) . ?
C55 C58 1.57(2) . ?
C56 H69 0.9800 . ?
C56 H70 0.9800 . ?
C56 H71 0.9800 . ?
C57 H72 0.9800 . ?
C57 H73 0.9800 . ?
C57 H74 0.9800 . ?
C58 H75 0.9800 . ?
C58 H76 0.9800 . ?
C58 H77 0.9800 . ?
C155 C156 1.57(3) . ?
C155 C157 1.58(5) . ?
C155 C158 1.60(4) . ?
C156 H78 0.9800 . ?
C156 H79 0.9800 . ?
C156 H80 0.9800 . ?
C158 H81 0.9800 . ?
C158 H82 0.9800 . ?
C158 H83 0.9800 . ?
C157 H84 0.9800 . ?
C157 H85 0.9800 . ?
C157 H86 0.9800 . ?
C42 H87 0.9800 . ?
C42 H88 0.9800 . ?
C42 H89 0.9800 . ?
C43 H90 0.9800 . ?
C43 H91 0.9800 . ?
C43 H92 0.9800 . ?
C44 H93 0.9800 . ?
C44 H94 0.9800 . ?
C44 H95 0.9800 . ?
C142 H96 0.9800 . ?
C142 H97 0.9800 . ?
C142 H98 0.9800 . ?
C143 H99 0.9800 . ?
C143 H100 0.9800 . ?
C143 H101 0.9800 . ?
C144 H102 0.9800 . ?
C144 H103 0.9800 . ?
C144 H104 0.9800 . ?
Cl1 C163 1.717(17) . ?
Cl2 C163 1.856(19) . ?
Cl4 C163 1.815(19) . ?
C163 H105 1.0000 . ?
C164 C165 1.60(3) . ?
C164 O5 1.60(4) 2_666 ?
C165 O5 1.13(4) 2_666 ?
C165 O5 1.51(3) . ?
O5 C165 1.13(4) 2_666 ?
O5 O5 1.19(4) 2_666 ?
O5 C164 1.60(4) 2_666 ?

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 C1 C20 126.8(3) . . ?
N1 C1 C2 111.0(3) . . ?
C20 C1 C2 122.0(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 C69 134.2(3) . . ?
C1 C2 C69 119.0(3) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H1 126.5 . . ?
C4 C3 H1 126.5 . . ?
N1 C4 C5 123.6(3) . . ?
N1 C4 C3 110.1(3) . . ?
C5 C4 C3 125.8(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 C21 117.8(3) . . ?
C4 C5 C21 120.0(3) . . ?
N2 C6 C5 125.9(3) . . ?
N2 C6 C7 109.6(3) . . ?
C5 C6 C7 124.1(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H2 126.3 . . ?
C6 C7 H2 126.3 . . ?
C7 C8 C9 107.2(3) . . ?
C7 C8 H3 126.4 . . ?
C9 C8 H3 126.4 . . ?
C10 C9 N2 124.5(3) . . ?
C10 C9 C8 124.9(4) . . ?
N2 C9 C8 110.5(3) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 C35 117.7(3) . . ?
C9 C10 C35 120.3(3) . . ?
C10 C11 N3 125.0(3) . . ?
C10 C11 C12 125.1(4) . . ?
N3 C11 C12 109.3(3) . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 H4 126.1 . . ?
C11 C12 H4 126.1 . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 H5 126.4 . . ?
C14 C13 H5 126.4 . . ?
N3 C14 C15 125.2(3) . . ?
N3 C14 C13 109.6(3) . . ?
C15 C14 C13 124.5(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 C49 117.3(3) . . ?
C16 C15 C49 121.2(3) . . ?
N4 C16 C15 123.8(3) . . ?
N4 C16 C17 110.2(3) . . ?
C15 C16 C17 125.9(3) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 H6 126.1 . . ?
C16 C17 H6 126.1 . . ?
C17 C18 C19 106.4(3) . . ?
C17 C18 H7 126.8 . . ?
C19 C18 H7 126.8 . . ?
N4 C19 C20 122.7(3) . . ?
N4 C19 C18 110.9(3) . . ?
C20 C19 C18 125.1(3) . . ?
C1 C20 C19 121.6(3) . . ?
C1 C20 N5 117.6(3) . . ?
C19 C20 N5 120.1(3) . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 C5 120.5(3) . . ?
C22 C21 C5 119.9(3) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H8 119.4 . . ?
C21 C22 H8 119.4 . . ?
C22 C23 C24 117.2(3) . . ?
C22 C23 C27 122.0(4) . . ?
C24 C23 C27 120.8(3) . . ?
C25 C24 C23 123.5(3) . . ?
C25 C24 H9 118.3 . . ?
C23 C24 H9 118.3 . . ?
C24 C25 C26 116.8(3) . . ?
C24 C25 C31 123.1(3) . . ?
C26 C25 C31 120.1(3) . . ?
C21 C26 C25 121.7(3) . . ?
C21 C26 H10 119.2 . . ?
C25 C26 H10 119.2 . . ?
C29 C27 C23 113.4(3) . . ?
C29 C27 C28 108.6(4) . . ?
C23 C27 C28 108.7(4) . . ?
C29 C27 C30 108.4(4) . . ?
C23 C27 C30 109.4(4) . . ?
C28 C27 C30 108.3(4) . . ?
C27 C28 H11 109.5 . . ?
C27 C28 H12 109.5 . . ?
H11 C28 H12 109.5 . . ?
C27 C28 H13 109.5 . . ?
H11 C28 H13 109.5 . . ?
H12 C28 H13 109.5 . . ?
C27 C29 H14 109.5 . . ?
C27 C29 H15 109.5 . . ?
H14 C29 H15 109.5 . . ?
C27 C29 H16 109.5 . . ?
H14 C29 H16 109.5 . . ?
H15 C29 H16 109.5 . . ?
C27 C30 H17 109.5 . . ?
C27 C30 H18 109.5 . . ?
H17 C30 H18 109.5 . . ?
C27 C30 H19 109.5 . . ?
H17 C30 H19 109.5 . . ?
H18 C30 H19 109.5 . . ?
C25 C31 C33 112.4(3) . . ?
C25 C31 C32 109.1(3) . . ?
C33 C31 C32 108.3(3) . . ?
C25 C31 C34 109.9(3) . . ?
C33 C31 C34 109.1(4) . . ?
C32 C31 C34 107.9(4) . . ?
C31 C32 H20 109.5 . . ?
C31 C32 H21 109.5 . . ?
H20 C32 H21 109.5 . . ?
C31 C32 H22 109.5 . . ?
H20 C32 H22 109.5 . . ?
H21 C32 H22 109.5 . . ?
C31 C33 H23 109.5 . . ?
C31 C33 H24 109.5 . . ?
H23 C33 H24 109.5 . . ?
C31 C33 H25 109.5 . . ?
H23 C33 H25 109.5 . . ?
H24 C33 H25 109.5 . . ?
C31 C34 H26 109.5 . . ?
C31 C34 H27 109.5 . . ?
H26 C34 H27 109.5 . . ?
C31 C34 H28 109.5 . . ?
H26 C34 H28 109.5 . . ?
H27 C34 H28 109.5 . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 C10 122.7(3) . . ?
C36 C35 C10 117.5(3) . . ?
C35 C36 C37 121.5(4) . . ?
C35 C36 H29 119.3 . . ?
C37 C36 H29 119.3 . . ?
C38 C37 C36 116.7(4) . . ?
C38 C37 C41 123.0(4) . . ?
C36 C37 C41 120.3(3) . . ?
C37 C38 C39 123.6(4) . . ?
C37 C38 H30 118.2 . . ?
C39 C38 H30 118.2 . . ?
C40 C39 C38 116.9(4) . . ?
C40 C39 C45 122.9(4) . . ?
C38 C39 C45 120.2(4) . . ?
C35 C40 C39 121.5(4) . . ?
C35 C40 H31 119.2 . . ?
C39 C40 H31 119.2 . . ?
C43 C41 C143 123.8(10) . . ?
C43 C41 C37 113.8(7) . . ?
C143 C41 C37 113.8(7) . . ?
C43 C41 C42 113.7(10) . . ?
C143 C41 C42 76.5(9) . . ?
C37 C41 C42 108.6(5) . . ?
C43 C41 C44 104.9(9) . . ?
C143 C41 C44 30.4(6) . . ?
C37 C41 C44 109.4(5) . . ?
C42 C41 C44 106.1(8) . . ?
C43 C41 C142 80.9(10) . . ?
C143 C41 C142 111.5(8) . . ?
C37 C41 C142 106.8(6) . . ?
C42 C41 C142 38.5(6) . . ?
C44 C41 C142 136.7(7) . . ?
C43 C41 C144 22.5(16) . . ?
C143 C41 C144 110.5(14) . . ?
C37 C41 C144 110.7(14) . . ?
C42 C41 C144 132.0(13) . . ?
C44 C41 C144 85.7(13) . . ?
C142 C41 C144 102.9(13) . . ?
C48 C45 C47 111.5(5) . . ?
C48 C45 C46 106.6(5) . . ?
C47 C45 C46 105.5(5) . . ?
C48 C45 C39 113.1(4) . . ?
C47 C45 C39 110.4(4) . . ?
C46 C45 C39 109.3(4) . . ?
C45 C46 H32 109.5 . . ?
C45 C46 H33 109.5 . . ?
H32 C46 H33 109.5 . . ?
C45 C46 H34 109.5 . . ?
H32 C46 H34 109.5 . . ?
H33 C46 H34 109.5 . . ?
C45 C47 H35 109.5 . . ?
C45 C47 H36 109.5 . . ?
H35 C47 H36 109.5 . . ?
C45 C47 H37 109.5 . . ?
H35 C47 H37 109.5 . . ?
H36 C47 H37 109.5 . . ?
C45 C48 H38 109.5 . . ?
C45 C48 H39 109.5 . . ?
H38 C48 H39 109.5 . . ?
C45 C48 H40 109.5 . . ?
H38 C48 H40 109.5 . . ?
H39 C48 H40 109.5 . . ?
C54 C49 C50 120.1(3) . . ?
C54 C49 C15 122.7(3) . . ?
C50 C49 C15 117.1(3) . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H41 119.6 . . ?
C49 C50 H41 119.6 . . ?
C52 C51 C50 117.3(4) . . ?
C52 C51 C155 107.4(14) . . ?
C50 C51 C155 135.1(15) . . ?
C52 C51 C55 125.6(7) . . ?
C50 C51 C55 117.0(7) . . ?
C155 C51 C55 19.5(13) . . ?
C53 C52 C51 123.4(4) . . ?
C53 C52 H42 118.3 . . ?
C51 C52 H42 118.3 . . ?
C52 C53 C54 117.7(4) . . ?
C52 C53 C159 111.3(5) . . ?
C54 C53 C159 129.7(5) . . ?
C52 C53 C59 127.5(5) . . ?
C54 C53 C59 113.2(5) . . ?
C159 C53 C59 28.9(4) . . ?
C49 C54 C53 120.7(4) . . ?
C49 C54 H43 119.7 . . ?
C53 C54 H43 119.7 . . ?
C64 N5 C20 120.4(3) . . ?
C64 N5 C70 113.7(3) . . ?
C20 N5 C70 121.7(3) . . ?
C65 C64 N5 118.7(3) . . ?
C65 C64 C69 119.5(3) . . ?
N5 C64 C69 121.8(3) . . ?
C66 C65 O1 119.9(3) . . ?
C66 C65 C64 121.3(4) . . ?
O1 C65 C64 118.9(3) . . ?
C65 C66 C67 119.8(4) . . ?
C65 C66 H44 120.1 . . ?
C67 C66 H44 120.1 . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H45 119.9 . . ?
C66 C67 H45 119.9 . . ?
C67 C68 C69 120.6(4) . . ?
C67 C68 H46 119.7 . . ?
C69 C68 H46 119.7 . . ?
C68 C69 C64 118.5(3) . . ?
C68 C69 C2 124.7(3) . . ?
C64 C69 C2 116.8(3) . . ?
C75 C70 C71 118.6(4) . . ?
C75 C70 N5 124.4(3) . . ?
C71 C70 N5 116.8(3) . . ?
C72 C71 C70 121.5(4) . . ?
C72 C71 O1 119.1(4) . . ?
C70 C71 O1 119.5(3) . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H47 120.0 . . ?
C73 C72 H47 120.0 . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 H48 120.2 . . ?
C72 C73 H48 120.2 . . ?
C73 C74 C75 121.0(4) . . ?
C73 C74 H49 119.5 . . ?
C75 C74 H49 119.5 . . ?
C70 C75 C74 119.5(4) . . ?
C70 C75 H50 120.3 . . ?
C74 C75 H50 120.3 . . ?
C1 N1 C4 105.0(3) . . ?
C1 N1 Ni1 126.2(2) . . ?
C4 N1 Ni1 128.7(2) . . ?
C6 N2 C9 105.4(3) . . ?
C6 N2 Ni1 127.6(3) . . ?
C9 N2 Ni1 126.5(2) . . ?
C14 N3 C11 106.0(3) . . ?
C14 N3 Ni1 126.6(3) . . ?
C11 N3 Ni1 127.2(2) . . ?
C19 N4 C16 104.7(3) . . ?
C19 N4 Ni1 128.0(2) . . ?
C16 N4 Ni1 127.1(2) . . ?
C65 O1 C71 112.7(3) . . ?
N1 Ni1 N3 178.47(12) . . ?
N1 Ni1 N2 90.11(12) . . ?
N3 Ni1 N2 90.13(13) . . ?
N1 Ni1 N4 90.50(12) . . ?
N3 Ni1 N4 89.30(13) . . ?
N2 Ni1 N4 178.77(12) . . ?
C61 C59 C60 104.4(14) . . ?
C61 C59 C62 109.1(12) . . ?
C60 C59 C62 109.1(10) . . ?
C61 C59 C53 109.7(10) . . ?
C60 C59 C53 115.7(8) . . ?
C62 C59 C53 108.7(9) . . ?
C59 C60 H51 109.5 . . ?
C59 C60 H52 109.5 . . ?
H51 C60 H52 109.5 . . ?
C59 C60 H53 109.5 . . ?
H51 C60 H53 109.5 . . ?
H52 C60 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 . . ?
C59 C61 H57 109.5 . . ?
C59 C61 H58 109.5 . . ?
H57 C61 H58 109.5 . . ?
C59 C61 H59 109.5 . . ?
H57 C61 H59 109.5 . . ?
H58 C61 H59 109.5 . . ?
C53 C159 C160 103.3(9) . . ?
C53 C159 C162 118.4(8) . . ?
C160 C159 C162 109.0(9) . . ?
C53 C159 C161 107.5(12) . . ?
C160 C159 C161 114.7(15) . . ?
C162 C159 C161 104.4(13) . . ?
C159 C160 H60 109.5 . . ?
C159 C160 H61 109.5 . . ?
H60 C160 H61 109.5 . . ?
C159 C160 H62 109.5 . . ?
H60 C160 H62 109.5 . . ?
H61 C160 H62 109.5 . . ?
C159 C162 H63 109.5 . . ?
C159 C162 H64 109.5 . . ?
H63 C162 H64 109.5 . . ?
C159 C162 H65 109.5 . . ?
H63 C162 H65 109.5 . . ?
H64 C162 H65 109.5 . . ?
C159 C161 H66 109.5 . . ?
C159 C161 H67 109.5 . . ?
H66 C161 H67 109.5 . . ?
C159 C161 H68 109.5 . . ?
H66 C161 H68 109.5 . . ?
H67 C161 H68 109.5 . . ?
C56 C55 C57 115.2(14) . . ?
C56 C55 C58 109.5(14) . . ?
C57 C55 C58 106.3(13) . . ?
C56 C55 C51 116.0(11) . . ?
C57 C55 C51 103.2(15) . . ?
C58 C55 C51 105.8(9) . . ?
C55 C56 H69 109.5 . . ?
C55 C56 H70 109.5 . . ?
H69 C56 H70 109.5 . . ?
C55 C56 H71 109.5 . . ?
H69 C56 H71 109.5 . . ?
H70 C56 H71 109.5 . . ?
C55 C57 H72 109.5 . . ?
C55 C57 H73 109.5 . . ?
H72 C57 H73 109.5 . . ?
C55 C57 H74 109.5 . . ?
H72 C57 H74 109.5 . . ?
H73 C57 H74 109.5 . . ?
C55 C58 H75 109.5 . . ?
C55 C58 H76 109.5 . . ?
H75 C58 H76 109.5 . . ?
C55 C58 H77 109.5 . . ?
H75 C58 H77 109.5 . . ?
H76 C58 H77 109.5 . . ?
C51 C155 C156 104(2) . . ?
C51 C155 C157 114(3) . . ?
C156 C155 C157 100(2) . . ?
C51 C155 C158 115(2) . . ?
C156 C155 C158 107(3) . . ?
C157 C155 C158 114(2) . . ?
C155 C156 H78 109.5 . . ?
C155 C156 H79 109.5 . . ?
H78 C156 H79 109.5 . . ?
C155 C156 H80 109.5 . . ?
H78 C156 H80 109.5 . . ?
H79 C156 H80 109.5 . . ?
C155 C158 H81 109.5 . . ?
C155 C158 H82 109.5 . . ?
H81 C158 H82 109.5 . . ?
C155 C158 H83 109.5 . . ?
H81 C158 H83 109.5 . . ?
H82 C158 H83 109.5 . . ?
C155 C157 H84 109.5 . . ?
C155 C157 H85 109.5 . . ?
H84 C157 H85 109.5 . . ?
C155 C157 H86 109.5 . . ?
H84 C157 H86 109.5 . . ?
H85 C157 H86 109.5 . . ?
C41 C42 H87 109.5 . . ?
C41 C42 H88 109.5 . . ?
H87 C42 H88 109.5 . . ?
C41 C42 H89 109.5 . . ?
H87 C42 H89 109.5 . . ?
H88 C42 H89 109.5 . . ?
C41 C43 H90 109.5 . . ?
C41 C43 H91 109.5 . . ?
H90 C43 H91 109.5 . . ?
C41 C43 H92 109.5 . . ?
H90 C43 H92 109.5 . . ?
H91 C43 H92 109.5 . . ?
C41 C44 H93 109.5 . . ?
C41 C44 H94 109.5 . . ?
H93 C44 H94 109.5 . . ?
C41 C44 H95 109.5 . . ?
H93 C44 H95 109.5 . . ?
H94 C44 H95 109.5 . . ?
C41 C142 H96 109.5 . . ?
C41 C142 H97 109.5 . . ?
H96 C142 H97 109.5 . . ?
C41 C142 H98 109.5 . . ?
H96 C142 H98 109.5 . . ?
H97 C142 H98 109.5 . . ?
C41 C143 H99 109.5 . . ?
C41 C143 H100 109.5 . . ?
H99 C143 H100 109.5 . . ?
C41 C143 H101 109.5 . . ?
H99 C143 H101 109.5 . . ?
H100 C143 H101 109.5 . . ?
C41 C144 H102 109.5 . . ?
C41 C144 H103 109.5 . . ?
H102 C144 H103 109.5 . . ?
C41 C144 H104 109.5 . . ?
H102 C144 H104 109.5 . . ?
H103 C144 H104 109.5 . . ?
Cl1 C163 Cl4 118.9(12) . . ?
Cl1 C163 Cl2 121.1(13) . . ?
Cl4 C163 Cl2 98.4(11) . . ?
Cl1 C163 H105 105.7 . . ?
Cl4 C163 H105 105.7 . . ?
Cl2 C163 H105 105.7 . . ?
C165 C164 O5 41.5(17) . 2_666 ?
O5 C165 O5 51(2) 2_666 . ?
O5 C165 C164 69(3) 2_666 . ?
O5 C165 C164 112(3) . . ?
C165 O5 O5 81(2) 2_666 2_666 ?
C165 O5 C165 129(2) 2_666 . ?
O5 O5 C165 48(2) 2_666 . ?
C165 O5 C164 69(2) 2_666 2_666 ?
O5 O5 C164 134(2) 2_666 2_666 ?
C165 O5 C164 145(2) . 2_666 ?

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
N1 C1 C2 C3 -0.5(4) . . . . ?
C20 C1 C2 C3 -175.1(3) . . . . ?
N1 C1 C2 C69 175.0(3) . . . . ?
C20 C1 C2 C69 0.4(5) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C69 C2 C3 C4 -177.1(4) . . . . ?
C2 C3 C4 N1 4.8(4) . . . . ?
C2 C3 C4 C5 -167.2(3) . . . . ?
N1 C4 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 C6 169.1(3) . . . . ?
N1 C4 C5 C21 -172.3(3) . . . . ?
C3 C4 C5 C21 -1.2(5) . . . . ?
C4 C5 C6 N2 8.5(5) . . . . ?
C21 C5 C6 N2 179.1(3) . . . . ?
C4 C5 C6 C7 -162.5(3) . . . . ?
C21 C5 C6 C7 8.1(5) . . . . ?
N2 C6 C7 C8 -1.8(4) . . . . ?
C5 C6 C7 C8 170.5(4) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 C8 C9 C10 173.4(4) . . . . ?
C7 C8 C9 N2 -1.8(4) . . . . ?
N2 C9 C10 C11 8.3(6) . . . . ?
C8 C9 C10 C11 -166.2(4) . . . . ?
N2 C9 C10 C35 -175.1(3) . . . . ?
C8 C9 C10 C35 10.4(6) . . . . ?
C9 C10 C11 N3 -12.6(6) . . . . ?
C35 C10 C11 N3 170.7(3) . . . . ?
C9 C10 C11 C12 157.0(4) . . . . ?
C35 C10 C11 C12 -19.8(6) . . . . ?
C10 C11 C12 C13 -168.6(4) . . . . ?
N3 C11 C12 C13 2.3(5) . . . . ?
C11 C12 C13 C14 -2.5(5) . . . . ?
C12 C13 C14 N3 2.0(5) . . . . ?
C12 C13 C14 C15 -169.0(4) . . . . ?
N3 C14 C15 C16 -8.5(6) . . . . ?
C13 C14 C15 C16 161.1(4) . . . . ?
N3 C14 C15 C49 171.5(3) . . . . ?
C13 C14 C15 C49 -18.9(6) . . . . ?
C14 C15 C16 N4 10.8(5) . . . . ?
C49 C15 C16 N4 -169.2(3) . . . . ?
C14 C15 C16 C17 -164.0(4) . . . . ?
C49 C15 C16 C17 16.0(5) . . . . ?
N4 C16 C17 C18 -2.1(4) . . . . ?
C15 C16 C17 C18 173.3(3) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C17 C18 C19 N4 -2.6(4) . . . . ?
C17 C18 C19 C20 164.5(3) . . . . ?
N1 C1 C20 C19 -16.2(5) . . . . ?
C2 C1 C20 C19 157.5(3) . . . . ?
N1 C1 C20 N5 173.7(3) . . . . ?
C2 C1 C20 N5 -12.6(5) . . . . ?
N4 C19 C20 C1 12.0(5) . . . . ?
C18 C19 C20 C1 -153.7(3) . . . . ?
N4 C19 C20 N5 -178.2(3) . . . . ?
C18 C19 C20 N5 16.2(5) . . . . ?
C6 C5 C21 C26 59.2(5) . . . . ?
C4 C5 C21 C26 -130.1(4) . . . . ?
C6 C5 C21 C22 -118.3(4) . . . . ?
C4 C5 C21 C22 52.4(5) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
C5 C21 C22 C23 178.4(3) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C21 C22 C23 C27 179.7(4) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C27 C23 C24 C25 178.7(4) . . . . ?
C23 C24 C25 C26 2.3(6) . . . . ?
C23 C24 C25 C31 -179.2(4) . . . . ?
C22 C21 C26 C25 2.1(6) . . . . ?
C5 C21 C26 C25 -175.4(3) . . . . ?
C24 C25 C26 C21 -3.6(6) . . . . ?
C31 C25 C26 C21 177.9(4) . . . . ?
C22 C23 C27 C29 -0.9(6) . . . . ?
C24 C23 C27 C29 -179.1(4) . . . . ?
C22 C23 C27 C28 -121.7(4) . . . . ?
C24 C23 C27 C28 60.1(5) . . . . ?
C22 C23 C27 C30 120.2(5) . . . . ?
C24 C23 C27 C30 -58.0(5) . . . . ?
C24 C25 C31 C33 8.1(6) . . . . ?
C26 C25 C31 C33 -173.5(4) . . . . ?
C24 C25 C31 C32 -112.1(4) . . . . ?
C26 C25 C31 C32 66.4(5) . . . . ?
C24 C25 C31 C34 129.8(4) . . . . ?
C26 C25 C31 C34 -51.8(5) . . . . ?
C11 C10 C35 C40 109.3(5) . . . . ?
C9 C10 C35 C40 -67.5(5) . . . . ?
C11 C10 C35 C36 -68.7(5) . . . . ?
C9 C10 C35 C36 114.5(4) . . . . ?
C40 C35 C36 C37 1.7(6) . . . . ?
C10 C35 C36 C37 179.7(3) . . . . ?
C35 C36 C37 C38 -1.7(5) . . . . ?
C35 C36 C37 C41 178.6(3) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C41 C37 C38 C39 -179.5(4) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C37 C38 C39 C45 -179.8(4) . . . . ?
C36 C35 C40 C39 -0.8(6) . . . . ?
C10 C35 C40 C39 -178.7(4) . . . . ?
C38 C39 C40 C35 -0.1(7) . . . . ?
C45 C39 C40 C35 179.8(4) . . . . ?
C38 C37 C41 C43 -11.7(10) . . . . ?
C36 C37 C41 C43 168.0(9) . . . . ?
C38 C37 C41 C143 -161.0(8) . . . . ?
C36 C37 C41 C143 18.7(8) . . . . ?
C38 C37 C41 C42 116.0(8) . . . . ?
C36 C37 C41 C42 -64.3(8) . . . . ?
C38 C37 C41 C44 -128.6(6) . . . . ?
C36 C37 C41 C44 51.1(7) . . . . ?
C38 C37 C41 C142 75.6(7) . . . . ?
C36 C37 C41 C142 -104.8(7) . . . . ?
C38 C37 C41 C144 -35.8(13) . . . . ?
C36 C37 C41 C144 143.9(12) . . . . ?
C40 C39 C45 C48 -0.1(8) . . . . ?
C38 C39 C45 C48 179.8(5) . . . . ?
C40 C39 C45 C47 -125.8(6) . . . . ?
C38 C39 C45 C47 54.1(7) . . . . ?
C40 C39 C45 C46 118.6(6) . . . . ?
C38 C39 C45 C46 -61.5(6) . . . . ?
C14 C15 C49 C54 110.6(4) . . . . ?
C16 C15 C49 C54 -69.4(5) . . . . ?
C14 C15 C49 C50 -65.6(5) . . . . ?
C16 C15 C49 C50 114.4(4) . . . . ?
C54 C49 C50 C51 0.4(6) . . . . ?
C15 C49 C50 C51 176.8(4) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C49 C50 C51 C155 174(2) . . . . ?
C49 C50 C51 C55 -176.7(9) . . . . ?
C50 C51 C52 C53 0.9(7) . . . . ?
C155 C51 C52 C53 -175.4(17) . . . . ?
C55 C51 C52 C53 176.3(10) . . . . ?
C51 C52 C53 C54 -0.4(7) . . . . ?
C51 C52 C53 C159 167.7(6) . . . . ?
C51 C52 C53 C59 -164.5(7) . . . . ?
C50 C49 C54 C53 0.1(7) . . . . ?
C15 C49 C54 C53 -176.0(4) . . . . ?
C52 C53 C54 C49 -0.1(7) . . . . ?
C159 C53 C54 C49 -165.7(8) . . . . ?
C59 C53 C54 C49 166.2(6) . . . . ?
C1 C20 N5 C64 19.0(5) . . . . ?
C19 C20 N5 C64 -151.3(3) . . . . ?
C1 C20 N5 C70 -136.5(3) . . . . ?
C19 C20 N5 C70 53.2(5) . . . . ?
C20 N5 C64 C65 168.5(3) . . . . ?
C70 N5 C64 C65 -34.2(5) . . . . ?
C20 N5 C64 C69 -13.3(5) . . . . ?
C70 N5 C64 C69 144.1(3) . . . . ?
N5 C64 C65 C66 -179.1(3) . . . . ?
C69 C64 C65 C66 2.6(6) . . . . ?
N5 C64 C65 O1 0.0(5) . . . . ?
C69 C64 C65 O1 -178.2(3) . . . . ?
O1 C65 C66 C67 179.0(3) . . . . ?
C64 C65 C66 C67 -1.9(6) . . . . ?
C65 C66 C67 C68 -0.6(6) . . . . ?
C66 C67 C68 C69 2.2(6) . . . . ?
C67 C68 C69 C64 -1.5(5) . . . . ?
C67 C68 C69 C2 178.7(3) . . . . ?
C65 C64 C69 C68 -0.9(5) . . . . ?
N5 C64 C69 C68 -179.1(3) . . . . ?
C65 C64 C69 C2 179.0(3) . . . . ?
N5 C64 C69 C2 0.8(5) . . . . ?
C3 C2 C69 C68 -0.5(6) . . . . ?
C1 C2 C69 C68 -174.5(3) . . . . ?
C3 C2 C69 C64 179.6(4) . . . . ?
C1 C2 C69 C64 5.6(5) . . . . ?
C64 N5 C70 C75 -143.5(3) . . . . ?
C20 N5 C70 C75 13.5(5) . . . . ?
C64 N5 C70 C71 32.0(4) . . . . ?
C20 N5 C70 C71 -170.9(3) . . . . ?
C75 C70 C71 C72 -0.2(5) . . . . ?
N5 C70 C71 C72 -176.0(3) . . . . ?
C75 C70 C71 O1 179.3(3) . . . . ?
N5 C70 C71 O1 3.5(5) . . . . ?
C70 C71 C72 C73 -1.3(6) . . . . ?
O1 C71 C72 C73 179.2(4) . . . . ?
C71 C72 C73 C74 1.6(6) . . . . ?
C72 C73 C74 C75 -0.5(6) . . . . ?
C71 C70 C75 C74 1.3(5) . . . . ?
N5 C70 C75 C74 176.7(3) . . . . ?
C73 C74 C75 C70 -0.9(6) . . . . ?
C20 C1 N1 C4 177.7(3) . . . . ?
C2 C1 N1 C4 3.4(4) . . . . ?
C20 C1 N1 Ni1 -1.0(5) . . . . ?
C2 C1 N1 Ni1 -175.3(2) . . . . ?
C5 C4 N1 C1 167.3(3) . . . . ?
C3 C4 N1 C1 -5.0(4) . . . . ?
C5 C4 N1 Ni1 -14.1(5) . . . . ?
C3 C4 N1 Ni1 173.7(2) . . . . ?
C5 C6 N2 C9 -171.4(3) . . . . ?
C7 C6 N2 C9 0.7(4) . . . . ?
C5 C6 N2 Ni1 0.8(5) . . . . ?
C7 C6 N2 Ni1 173.0(2) . . . . ?
C10 C9 N2 C6 -174.6(3) . . . . ?
C8 C9 N2 C6 0.6(4) . . . . ?
C10 C9 N2 Ni1 13.0(5) . . . . ?
C8 C9 N2 Ni1 -171.8(2) . . . . ?
C15 C14 N3 C11 170.4(4) . . . . ?
C13 C14 N3 C11 -0.5(4) . . . . ?
C15 C14 N3 Ni1 -14.8(5) . . . . ?
C13 C14 N3 Ni1 174.3(3) . . . . ?
C10 C11 N3 C14 169.9(4) . . . . ?
C12 C11 N3 C14 -1.0(4) . . . . ?
C10 C11 N3 Ni1 -4.8(5) . . . . ?
C12 C11 N3 Ni1 -175.8(3) . . . . ?
C20 C19 N4 C16 -166.2(3) . . . . ?
C18 C19 N4 C16 1.2(4) . . . . ?
C20 C19 N4 Ni1 8.6(5) . . . . ?
C18 C19 N4 Ni1 176.1(2) . . . . ?
C15 C16 N4 C19 -175.0(3) . . . . ?
C17 C16 N4 C19 0.5(4) . . . . ?
C15 C16 N4 Ni1 10.0(5) . . . . ?
C17 C16 N4 Ni1 -174.4(2) . . . . ?
C66 C65 O1 C71 -145.5(4) . . . . ?
C64 C65 O1 C71 35.4(4) . . . . ?
C72 C71 O1 C65 142.4(3) . . . . ?
C70 C71 O1 C65 -37.2(4) . . . . ?
C1 N1 Ni1 N3 97(5) . . . . ?
C4 N1 Ni1 N3 -81(5) . . . . ?
C1 N1 Ni1 N2 -164.2(3) . . . . ?
C4 N1 Ni1 N2 17.5(3) . . . . ?
C1 N1 Ni1 N4 14.7(3) . . . . ?
C4 N1 Ni1 N4 -163.6(3) . . . . ?
C14 N3 Ni1 N1 -57(5) . . . . ?
C11 N3 Ni1 N1 117(5) . . . . ?
C14 N3 Ni1 N2 -155.7(3) . . . . ?
C11 N3 Ni1 N2 18.0(3) . . . . ?
C14 N3 Ni1 N4 25.4(3) . . . . ?
C11 N3 Ni1 N4 -160.9(3) . . . . ?
C6 N2 Ni1 N1 -11.0(3) . . . . ?
C9 N2 Ni1 N1 159.7(3) . . . . ?
C6 N2 Ni1 N3 167.5(3) . . . . ?
C9 N2 Ni1 N3 -21.8(3) . . . . ?
C6 N2 Ni1 N4 -130(5) . . . . ?
C9 N2 Ni1 N4 40(6) . . . . ?
C19 N4 Ni1 N1 -18.6(3) . . . . ?
C16 N4 Ni1 N1 155.2(3) . . . . ?
C19 N4 Ni1 N3 163.0(3) . . . . ?
C16 N4 Ni1 N3 -23.3(3) . . . . ?
C19 N4 Ni1 N2 101(5) . . . . ?
C16 N4 Ni1 N2 -85(5) . . . . ?
C52 C53 C59 C61 -142.5(11) . . . . ?
C54 C53 C59 C61 52.8(13) . . . . ?
C159 C53 C59 C61 -78.6(16) . . . . ?
C52 C53 C59 C60 99.8(9) . . . . ?
C54 C53 C59 C60 -64.9(9) . . . . ?
C159 C53 C59 C60 163.6(18) . . . . ?
C52 C53 C59 C62 -23.2(13) . . . . ?
C54 C53 C59 C62 172.0(8) . . . . ?
C159 C53 C59 C62 40.6(11) . . . . ?
C52 C53 C159 C160 70.8(10) . . . . ?
C54 C53 C159 C160 -122.9(8) . . . . ?
C59 C53 C159 C160 -59.3(13) . . . . ?
C52 C53 C159 C162 -49.7(9) . . . . ?
C54 C53 C159 C162 116.6(9) . . . . ?
C59 C53 C159 C162 -179.8(18) . . . . ?
C52 C53 C159 C161 -167.6(14) . . . . ?
C54 C53 C159 C161 -1.3(18) . . . . ?
C59 C53 C159 C161 62.3(17) . . . . ?
C52 C51 C55 C56 -177.2(10) . . . . ?
C50 C51 C55 C56 -1.7(16) . . . . ?
C155 C51 C55 C56 159(7) . . . . ?
C52 C51 C55 C57 -50.2(17) . . . . ?
C50 C51 C55 C57 125.2(12) . . . . ?
C155 C51 C55 C57 -74(6) . . . . ?
C52 C51 C55 C58 61.3(14) . . . . ?
C50 C51 C55 C58 -123.3(9) . . . . ?
C155 C51 C55 C58 37(6) . . . . ?
C52 C51 C155 C156 165.1(17) . . . . ?
C50 C51 C155 C156 -10(3) . . . . ?
C55 C51 C155 C156 -35(5) . . . . ?
C52 C51 C155 C157 -87(2) . . . . ?
C50 C51 C155 C157 98(3) . . . . ?
C55 C51 C155 C157 72(6) . . . . ?
C52 C51 C155 C158 48(3) . . . . ?
C50 C51 C155 C158 -127.0(17) . . . . ?
C55 C51 C155 C158 -152(8) . . . . ?
O5 C164 C165 O5 -29(2) 2_666 . . . ?
O5 C165 O5 C165 0.000(9) 2_666 . . 2_666 ?
C164 C165 O5 C165 36(3) . . . 2_666 ?
C164 C165 O5 O5 36(3) . . . 2_666 ?
O5 C165 O5 C164 110(4) 2_666 . . 2_666 ?
C164 C165 O5 C164 146(2) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        64.99
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_50727NF
_database_code_depnum_ccdc_archive 'CCDC 1469157'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        8
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C74 H73 Cl2 N5 Ni O), 1.5(C H Cl3)'
_chemical_formula_sum            'C149.50 H147.50 Cl8.50 N10 Ni2 O2'
_chemical_formula_weight         2535.01

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'
Cl Cl 0.3639 0.7018 '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      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                   18.141(3)
_cell_length_b                   20.0791(19)
_cell_length_c                   20.299(2)
_cell_angle_alpha                62.0374(10)
_cell_angle_beta                 79.030(16)
_cell_angle_gamma                87.782(14)
_cell_volume                     6400.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             2662
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.451
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            84046
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.572
_diffrn_reflns_theta_max         68.360
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             22782
_reflns_number_gt                13168
_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)+(0.1450P)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         22782
_refine_ls_number_parameters     1586
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2204
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.137
_refine_ls_shift/su_mean         0.001

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
C1 C 0.0373(2) 0.2056(2) 0.4551(2) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.0937(2) 0.2241(2) 0.3897(2) 0.0324(10) Uani 1 1 d . . . . .
C3 C 0.1258(2) 0.1587(3) 0.3967(2) 0.0326(10) Uani 1 1 d . . . . .
C4 C 0.0871(2) 0.1008(2) 0.4670(2) 0.0273(9) Uani 1 1 d . . . . .
C5 C 0.1078(2) 0.0271(2) 0.4941(2) 0.0264(9) Uani 1 1 d . . . . .
C6 C 0.0714(2) -0.0308(2) 0.5647(2) 0.0266(9) Uani 1 1 d . . . . .
C7 C 0.0957(2) -0.1058(2) 0.5930(2) 0.0293(10) Uani 1 1 d . . . . .
C8 C 0.0520(2) -0.1448(2) 0.6646(2) 0.0318(10) Uani 1 1 d . . . . .
C9 C 0.0037(2) -0.0935(2) 0.6780(2) 0.0290(10) Uani 1 1 d . . . . .
C10 C -0.0490(2) -0.1111(2) 0.7452(2) 0.0294(10) Uani 1 1 d . . . . .
C11 C -0.1032(2) -0.0623(2) 0.7491(2) 0.0278(9) Uani 1 1 d . . . . .
C12 C -0.1620(2) -0.0827(2) 0.8140(2) 0.0323(10) Uani 1 1 d . . . . .
H1 H -0.1695 -0.1298 0.8592 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2048(2) -0.0236(2) 0.7995(2) 0.0320(10) Uani 1 1 d . . . . .
H2 H -0.2492 -0.0215 0.8318 0.038 Uiso 1 1 calc R U . . .
C14 C -0.1711(2) 0.0362(2) 0.7260(2) 0.0286(9) Uani 1 1 d . . . . .
C15 C -0.1930(2) 0.1091(2) 0.6984(2) 0.0282(9) Uani 1 1 d . . . . .
C16 C -0.1516(2) 0.1680(2) 0.6324(2) 0.0286(9) Uani 1 1 d . . . . .
C17 C -0.1681(3) 0.2459(2) 0.6054(3) 0.0342(10) Uani 1 1 d . . . . .
H3 H -0.2088 0.2652 0.6270 0.041 Uiso 1 1 calc R U . . .
C18 C -0.1157(3) 0.2858(2) 0.5445(3) 0.0367(11) Uani 1 1 d . . . . .
H4 H -0.1117 0.3392 0.5145 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0663(2) 0.2338(2) 0.5321(2) 0.0307(10) Uani 1 1 d . . . . .
C20 C -0.0068(3) 0.2565(2) 0.4718(2) 0.0343(10) Uani 1 1 d . . . . .
C21 C 0.1879(2) 0.1410(2) 0.3525(2) 0.0310(10) Uani 1 1 d . . . . .
C22 C 0.2312(3) 0.1959(3) 0.2828(2) 0.0364(11) Uani 1 1 d . . . . .
H5 H 0.2181 0.2471 0.2620 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2918(3) 0.1762(3) 0.2452(3) 0.0388(11) Uani 1 1 d . . . . .
H6 H 0.3205 0.2134 0.1987 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3109(3) 0.1016(3) 0.2754(3) 0.0403(11) Uani 1 1 d . . . . .
H7 H 0.3525 0.0877 0.2491 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2700(2) 0.0472(3) 0.3435(2) 0.0330(10) Uani 1 1 d . . . . .
C26 C 0.2081(2) 0.0665(3) 0.3822(2) 0.0307(10) Uani 1 1 d . . . . .
C27 C 0.1572(2) -0.1242(2) 0.5488(2) 0.0318(10) Uani 1 1 d . . . . .
C28 C 0.1835(3) -0.1967(3) 0.5717(3) 0.0367(11) Uani 1 1 d . . . . .
H8 H 0.1586 -0.2377 0.6178 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2443(3) -0.2096(3) 0.5291(3) 0.0411(12) Uani 1 1 d . . . . .
H9 H 0.2618 -0.2590 0.5458 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2805(3) -0.1505(3) 0.4616(3) 0.0390(11) Uani 1 1 d . . . . .
H10 H 0.3233 -0.1594 0.4323 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2553(2) -0.0798(3) 0.4368(2) 0.0336(10) Uani 1 1 d . . . . .
C32 C 0.1925(2) -0.0645(2) 0.4795(2) 0.0307(10) Uani 1 1 d . . . . .
C33 C -0.0433(2) -0.1798(2) 0.8178(2) 0.0297(10) Uani 1 1 d . . . . .
C34 C 0.0089(3) -0.1755(3) 0.8578(2) 0.0363(11) Uani 1 1 d . . . . .
H11 H 0.0404 -0.1308 0.8371 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0159(3) -0.2353(3) 0.9273(3) 0.0388(11) Uani 1 1 d . . . . .
C36 C -0.0305(3) -0.3002(3) 0.9555(3) 0.0393(11) Uani 1 1 d . . . . .
H12 H -0.0252 -0.3421 1.0025 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0844(2) -0.3065(2) 0.9176(2) 0.0330(10) Uani 1 1 d . . . . .
C38 C -0.0904(2) -0.2445(2) 0.8484(2) 0.0298(10) Uani 1 1 d . . . . .
H13 H -0.1273 -0.2465 0.8217 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0732(3) -0.2322(3) 0.9735(3) 0.0511(14) Uani 1 1 d . . . . .
C40 C 0.0335(3) -0.2486(4) 1.0519(3) 0.0633(16) Uani 1 1 d . . . . .
H39 H -0.0060 -0.2129 1.0482 0.095 Uiso 1 1 calc R U . . .
H40 H 0.0109 -0.3003 1.0792 0.095 Uiso 1 1 calc R U . . .
H41 H 0.0696 -0.2431 1.0796 0.095 Uiso 1 1 calc R U . . .
C41 C 0.1335(4) -0.2830(6) 0.9734(5) 0.107(3) Uani 1 1 d . . . . .
H42 H 0.1572 -0.2696 0.9209 0.161 Uiso 1 1 calc R U . . .
H43 H 0.1712 -0.2781 0.9999 0.161 Uiso 1 1 calc R U . . .
H44 H 0.1124 -0.3352 0.9995 0.161 Uiso 1 1 calc R U . . .
C42 C 0.1077(4) -0.1493(5) 0.9387(4) 0.092(3) Uani 1 1 d . . . . .
H45 H 0.0672 -0.1155 0.9388 0.139 Uiso 1 1 calc R U . . .
H46 H 0.1428 -0.1478 0.9692 0.139 Uiso 1 1 calc R U . . .
H47 H 0.1345 -0.1328 0.8863 0.139 Uiso 1 1 calc R U . . .
C43 C -0.1346(3) -0.3792(3) 0.9537(3) 0.0388(11) Uani 1 1 d . . . . .
C44 C -0.0858(3) -0.4456(3) 0.9640(4) 0.0679(18) Uani 1 1 d . . . . .
H48 H -0.0572 -0.4371 0.9143 0.102 Uiso 1 1 calc R U . . .
H49 H -0.0510 -0.4504 0.9972 0.102 Uiso 1 1 calc R U . . .
H50 H -0.1180 -0.4922 0.9870 0.102 Uiso 1 1 calc R U . . .
C45 C -0.1793(3) -0.3924(3) 1.0311(3) 0.0537(14) Uani 1 1 d . . . . .
H51 H -0.2106 -0.3497 1.0244 0.081 Uiso 1 1 calc R U . . .
H52 H -0.2115 -0.4389 1.0541 0.081 Uiso 1 1 calc R U . . .
H53 H -0.1445 -0.3972 1.0643 0.081 Uiso 1 1 calc R U . . .
C46 C -0.1904(3) -0.3755(3) 0.9043(3) 0.0498(13) Uani 1 1 d . . . . .
H54 H -0.2224 -0.3331 0.8969 0.075 Uiso 1 1 calc R U . . .
H55 H -0.1626 -0.3684 0.8548 0.075 Uiso 1 1 calc R U . . .
H56 H -0.2217 -0.4228 0.9295 0.075 Uiso 1 1 calc R U . . .
C47 C -0.2566(2) 0.1277(2) 0.7441(2) 0.0294(10) Uani 1 1 d . . . . .
C48 C -0.3295(2) 0.0999(3) 0.7563(2) 0.0332(10) Uani 1 1 d . . . . .
H14 H -0.3389 0.0693 0.7342 0.040 Uiso 1 1 calc R U . . .
C49 C -0.3891(2) 0.1158(3) 0.7999(3) 0.0349(10) Uani 1 1 d . . . . .
C50 C -0.3744(2) 0.1617(2) 0.8303(3) 0.0338(10) Uani 1 1 d . . . . .
H15 H -0.4148 0.1733 0.8599 0.041 Uiso 1 1 calc R U . . .
C51 C -0.3013(2) 0.1918(2) 0.8187(2) 0.0322(10) Uani 1 1 d . . . . .
C52 C -0.2434(2) 0.1728(2) 0.7767(2) 0.0305(10) Uani 1 1 d . . . . .
H16 H -0.1934 0.1908 0.7698 0.037 Uiso 1 1 calc R U . . .
C53 C -0.4686(3) 0.0844(3) 0.8123(3) 0.0491(13) Uani 1 1 d . . . . .
C54 C -0.4974(5) 0.1313(6) 0.7376(6) 0.129(4) Uani 1 1 d . . . . .
H57 H -0.4629 0.1285 0.6956 0.194 Uiso 1 1 calc R U . . .
H58 H -0.5476 0.1111 0.7425 0.194 Uiso 1 1 calc R U . . .
H59 H -0.4999 0.1841 0.7273 0.194 Uiso 1 1 calc R U . . .
C55 C -0.5214(4) 0.0898(7) 0.8740(6) 0.159(6) Uani 1 1 d . . . . .
H60 H -0.5211 0.1423 0.8647 0.239 Uiso 1 1 calc R U . . .
H61 H -0.5722 0.0733 0.8757 0.239 Uiso 1 1 calc R U . . .
H62 H -0.5062 0.0575 0.9226 0.239 Uiso 1 1 calc R U . . .
C56 C -0.4694(4) 0.0042(4) 0.8268(6) 0.108(3) Uani 1 1 d . . . . .
H63 H -0.4343 0.0002 0.7859 0.162 Uiso 1 1 calc R U . . .
H64 H -0.4543 -0.0279 0.8755 0.162 Uiso 1 1 calc R U . . .
H65 H -0.5203 -0.0122 0.8287 0.162 Uiso 1 1 calc R U . . .
C57 C -0.2895(2) 0.2455(3) 0.8515(3) 0.0359(11) Uani 1 1 d . . . . .
C58 C -0.3208(3) 0.2082(3) 0.9368(3) 0.0451(12) Uani 1 1 d . . . . .
H66 H -0.2945 0.1623 0.9625 0.068 Uiso 1 1 calc R U . . .
H67 H -0.3135 0.2433 0.9563 0.068 Uiso 1 1 calc R U . . .
H68 H -0.3747 0.1951 0.9463 0.068 Uiso 1 1 calc R U . . .
C59 C -0.3304(3) 0.3174(3) 0.8107(3) 0.0446(12) Uani 1 1 d . . . . .
H69 H -0.3100 0.3411 0.7559 0.067 Uiso 1 1 calc R U . . .
H70 H -0.3842 0.3044 0.8201 0.067 Uiso 1 1 calc R U . . .
H71 H -0.3231 0.3527 0.8300 0.067 Uiso 1 1 calc R U . . .
C60 C -0.2056(3) 0.2675(3) 0.8382(4) 0.0533(14) Uani 1 1 d . . . . .
H72 H -0.1844 0.2916 0.7835 0.080 Uiso 1 1 calc R U . . .
H73 H -0.2001 0.3029 0.8579 0.080 Uiso 1 1 calc R U . . .
H74 H -0.1788 0.2221 0.8645 0.080 Uiso 1 1 calc R U . . .
C61 C 0.0115(3) 0.3399(3) 0.4266(3) 0.0432(12) Uani 1 1 d . U . . .
C62 C -0.0216(4) 0.3859(3) 0.3668(3) 0.0654(16) Uani 1 1 d . U . . .
H17 H -0.0575 0.3650 0.3520 0.078 Uiso 1 1 calc R U . . .
C63 C -0.0025(5) 0.4634(4) 0.3273(4) 0.094(2) Uani 1 1 d . U . . .
C64 C 0.0493(4) 0.4916(4) 0.3492(5) 0.085(2) Uani 1 1 d . U . . .
H18 H 0.0632 0.5441 0.3212 0.102 Uiso 1 1 calc R U . . .
C65 C 0.0823(4) 0.4480(3) 0.4098(4) 0.0736(17) Uani 1 1 d . U . . .
C66 C 0.0624(3) 0.3706(3) 0.4492(3) 0.0533(14) Uani 1 1 d . U . . .
H19 H 0.0840 0.3388 0.4918 0.064 Uiso 1 1 calc R U . . .
C67 C 0.0031(8) 0.5120(6) 0.1957(6) 0.160(4) Uani 1 1 d . U . . .
H75 H 0.0564 0.5225 0.1924 0.240 Uiso 1 1 calc R U . . .
H76 H -0.0039 0.4615 0.2009 0.240 Uiso 1 1 calc R U . . .
H77 H -0.0130 0.5496 0.1494 0.240 Uiso 1 1 calc R U . . .
C68 C -0.0389(6) 0.5153(6) 0.2576(7) 0.137(3) Uani 1 1 d . U . . .
C69 C -0.1197(8) 0.5033(8) 0.2828(8) 0.201(6) Uani 1 1 d . U . . .
H78 H -0.1344 0.5092 0.3288 0.301 Uiso 1 1 calc R U . . .
H79 H -0.1443 0.5404 0.2427 0.301 Uiso 1 1 calc R U . . .
H80 H -0.1352 0.4522 0.2942 0.301 Uiso 1 1 calc R U . . .
C70 C -0.0348(7) 0.5963(6) 0.2438(6) 0.195(6) Uani 1 1 d . U . . .
H81 H -0.0647 0.5996 0.2877 0.292 Uiso 1 1 calc R U . . .
H82 H 0.0176 0.6126 0.2366 0.292 Uiso 1 1 calc R U . . .
H83 H -0.0548 0.6291 0.1981 0.292 Uiso 1 1 calc R U . . .
C71 C 0.1379(5) 0.4821(5) 0.4338(6) 0.104(2) Uani 1 1 d . U . . .
C72 C 0.1248(9) 0.5577(7) 0.4168(10) 0.205(5) Uani 1 1 d . U . . .
H84 H 0.0920 0.5784 0.3794 0.308 Uiso 1 1 calc R U . . .
H85 H 0.1005 0.5595 0.4633 0.308 Uiso 1 1 calc R U . . .
H86 H 0.1728 0.5877 0.3959 0.308 Uiso 1 1 calc R U . . .
C73 C 0.2079(7) 0.5107(8) 0.3640(8) 0.183(5) Uani 1 1 d . U . . .
H87 H 0.2310 0.4671 0.3608 0.274 Uiso 1 1 calc R U . . .
H88 H 0.1907 0.5435 0.3167 0.274 Uiso 1 1 calc R U . . .
H89 H 0.2451 0.5391 0.3719 0.274 Uiso 1 1 calc R U . . .
C74 C 0.1837(8) 0.4271(7) 0.4869(8) 0.188(5) Uani 1 1 d . U . . .
H90 H 0.1814 0.3790 0.4857 0.281 Uiso 1 1 calc R U . . .
H91 H 0.2361 0.4471 0.4713 0.281 Uiso 1 1 calc R U . . .
H92 H 0.1638 0.4190 0.5387 0.281 Uiso 1 1 calc R U . . .
C75 C 0.5048(3) -0.1420(2) 0.7172(3) 0.0343(10) Uani 1 1 d . . . . .
C76 C 0.5517(3) -0.1936(2) 0.7033(3) 0.0374(11) Uani 1 1 d . . . . .
C77 C 0.5939(3) -0.1566(3) 0.6302(3) 0.0350(11) Uani 1 1 d . . . . .
C78 C 0.5702(2) -0.0822(2) 0.6017(2) 0.0303(10) Uani 1 1 d . . . . .
C79 C 0.6048(2) -0.0257(3) 0.5306(2) 0.0332(10) Uani 1 1 d . . . . .
C80 C 0.5842(2) 0.0491(2) 0.5013(2) 0.0305(10) Uani 1 1 d . . . . .
C81 C 0.6234(2) 0.1060(2) 0.4302(2) 0.0325(10) Uani 1 1 d . . . . .
C82 C 0.5917(3) 0.1715(3) 0.4226(3) 0.0358(11) Uani 1 1 d . . . . .
C83 C 0.5357(2) 0.1545(2) 0.4883(2) 0.0334(10) Uani 1 1 d . . . . .
C84 C 0.4927(3) 0.2064(3) 0.5044(3) 0.0364(11) Uani 1 1 d . . . . .
C85 C 0.4309(3) 0.1840(3) 0.5633(3) 0.0373(11) Uani 1 1 d . . . . .
C86 C 0.3814(3) 0.2357(3) 0.5746(3) 0.0440(12) Uani 1 1 d . . . . .
H20 H 0.3859 0.2892 0.5450 0.053 Uiso 1 1 calc R U . . .
C87 C 0.3275(3) 0.1958(3) 0.6340(3) 0.0414(12) Uani 1 1 d . . . . .
H21 H 0.2857 0.2154 0.6539 0.050 Uiso 1 1 calc R U . . .
C88 C 0.3438(2) 0.1178(2) 0.6629(3) 0.0329(10) Uani 1 1 d . . . . .
C89 C 0.3062(2) 0.0606(3) 0.7315(2) 0.0333(10) Uani 1 1 d . . . . .
C90 C 0.3319(2) -0.0111(3) 0.7637(3) 0.0342(10) Uani 1 1 d . . . . .
C91 C 0.2997(3) -0.0696(3) 0.8384(3) 0.0393(11) Uani 1 1 d . . . . .
H22 H 0.2549 -0.0673 0.8701 0.047 Uiso 1 1 calc R U . . .
C92 C 0.3441(3) -0.1275(3) 0.8553(3) 0.0397(11) Uani 1 1 d . . . . .
H23 H 0.3385 -0.1731 0.9020 0.048 Uiso 1 1 calc R U . . .
C93 C 0.4024(2) -0.1073(3) 0.7889(2) 0.0339(10) Uani 1 1 d . . . . .
C94 C 0.4556(3) -0.1570(3) 0.7851(3) 0.0358(11) Uani 1 1 d . . . . .
C95 C 0.6536(3) -0.1765(3) 0.5875(3) 0.0368(11) Uani 1 1 d . . . . .
C96 C 0.6812(3) -0.2493(3) 0.6127(3) 0.0431(12) Uani 1 1 d . . . . .
H24 H 0.6575 -0.2894 0.6601 0.052 Uiso 1 1 calc R U . . .
C97 C 0.7414(3) -0.2630(3) 0.5700(3) 0.0445(12) Uani 1 1 d . . . . .
H25 H 0.7587 -0.3126 0.5876 0.053 Uiso 1 1 calc R U . . .
C98 C 0.7775(3) -0.2055(3) 0.5014(3) 0.0443(12) Uani 1 1 d . . . . .
H26 H 0.8196 -0.2154 0.4721 0.053 Uiso 1 1 calc R U . . .
C99 C 0.7520(3) -0.1336(3) 0.4754(3) 0.0370(11) Uani 1 1 d . . . . .
C100 C 0.6895(3) -0.1180(3) 0.5170(3) 0.0361(11) Uani 1 1 d . . . . .
C101 C 0.6845(3) 0.0872(3) 0.3865(2) 0.0353(11) Uani 1 1 d . . . . .
C102 C 0.7259(3) 0.1401(3) 0.3149(3) 0.0412(12) Uani 1 1 d . . . . .
H27 H 0.7112 0.1906 0.2914 0.049 Uiso 1 1 calc R U . . .
C103 C 0.7868(3) 0.1190(3) 0.2793(3) 0.0418(12) Uani 1 1 d . . . . .
H28 H 0.8147 0.1556 0.2319 0.050 Uiso 1 1 calc R U . . .
C104 C 0.8084(3) 0.0458(3) 0.3108(3) 0.0420(12) Uani 1 1 d . . . . .
H29 H 0.8509 0.0318 0.2855 0.050 Uiso 1 1 calc R U . . .
C105 C 0.7672(3) -0.0076(3) 0.3802(3) 0.0387(11) Uani 1 1 d . . . . .
C106 C 0.7050(3) 0.0120(3) 0.4182(2) 0.0343(10) Uani 1 1 d . . . . .
C107 C 0.5158(3) 0.2892(3) 0.4640(3) 0.0372(11) Uani 1 1 d . . . . .
C108 C 0.5640(3) 0.3129(3) 0.4955(3) 0.0442(12) Uani 1 1 d . . . . .
H30 H 0.5822 0.2766 0.5387 0.053 Uiso 1 1 calc R U . . .
C109 C 0.5862(3) 0.3892(3) 0.4649(3) 0.0535(14) Uani 1 1 d . . . . .
C110 C 0.5589(3) 0.4400(3) 0.4003(3) 0.0530(14) Uani 1 1 d . . . . .
H31 H 0.5751 0.4918 0.3771 0.064 Uiso 1 1 calc R U . . .
C111 C 0.5104(3) 0.4186(3) 0.3692(3) 0.0450(12) Uani 1 1 d . . . . .
C112 C 0.4887(3) 0.3423(3) 0.4013(3) 0.0418(12) Uani 1 1 d . . . . .
H32 H 0.4549 0.3265 0.3801 0.050 Uiso 1 1 calc R U . . .
C113 C 0.6392(4) 0.4156(4) 0.4995(4) 0.0719(19) Uani 1 1 d . . . . .
C114 C 0.6521(5) 0.3544(5) 0.5758(5) 0.113(3) Uani 1 1 d . . . . .
H93 H 0.6680 0.3092 0.5714 0.169 Uiso 1 1 calc R U . . .
H94 H 0.6913 0.3724 0.5918 0.169 Uiso 1 1 calc R U . . .
H95 H 0.6053 0.3420 0.6136 0.169 Uiso 1 1 calc R U . . .
C115 C 0.7169(4) 0.4371(6) 0.4422(7) 0.122(4) Uani 1 1 d . . . . .
H96 H 0.7358 0.3922 0.4388 0.183 Uiso 1 1 calc R U . . .
H97 H 0.7101 0.4760 0.3919 0.183 Uiso 1 1 calc R U . . .
H98 H 0.7531 0.4564 0.4602 0.183 Uiso 1 1 calc R U . . .
C116 C 0.6147(4) 0.4868(4) 0.5012(4) 0.080(2) Uani 1 1 d . . . . .
H99 H 0.6072 0.5242 0.4506 0.121 Uiso 1 1 calc R U . . .
H100 H 0.5674 0.4762 0.5380 0.121 Uiso 1 1 calc R U . . .
H101 H 0.6534 0.5066 0.5162 0.121 Uiso 1 1 calc R U . . .
C117 C 0.4821(3) 0.4757(3) 0.2969(3) 0.0566(15) Uani 1 1 d . . . . .
C118 C 0.5229(4) 0.4630(3) 0.2310(3) 0.0682(17) Uani 1 1 d . . . . .
H102 H 0.5773 0.4704 0.2251 0.102 Uiso 1 1 calc R U . . .
H103 H 0.5107 0.4114 0.2416 0.102 Uiso 1 1 calc R U . . .
H104 H 0.5068 0.4990 0.1840 0.102 Uiso 1 1 calc R U . . .
C119 C 0.4993(5) 0.5574(3) 0.2767(4) 0.082(2) Uani 1 1 d . . . . .
H105 H 0.5537 0.5667 0.2685 0.124 Uiso 1 1 calc R U . . .
H106 H 0.4812 0.5912 0.2302 0.124 Uiso 1 1 calc R U . . .
H107 H 0.4740 0.5669 0.3184 0.124 Uiso 1 1 calc R U . . .
C120 C 0.3977(4) 0.4650(4) 0.3087(4) 0.075(2) Uani 1 1 d . . . . .
H108 H 0.3842 0.4129 0.3219 0.112 Uiso 1 1 calc R U . . .
H109 H 0.3735 0.4755 0.3501 0.112 Uiso 1 1 calc R U . . .
H110 H 0.3806 0.4998 0.2619 0.112 Uiso 1 1 calc R U . . .
C121 C 0.2405(2) 0.0792(3) 0.7761(3) 0.0353(11) Uani 1 1 d . . . . .
C122 C 0.2426(2) 0.0687(3) 0.8482(2) 0.0362(11) Uani 1 1 d . . . . .
H33 H 0.2874 0.0527 0.8677 0.043 Uiso 1 1 calc R U . . .
C123 C 0.1805(3) 0.0811(3) 0.8932(3) 0.0383(11) Uani 1 1 d . . . . .
C124 C 0.1179(3) 0.1089(3) 0.8611(3) 0.0377(11) Uani 1 1 d . . . . .
H34 H 0.0760 0.1193 0.8902 0.045 Uiso 1 1 calc R U . . .
C125 C 0.1135(2) 0.1224(3) 0.7880(3) 0.0348(10) Uani 1 1 d . . . . .
C126 C 0.1753(2) 0.1067(3) 0.7464(3) 0.0357(11) Uani 1 1 d . . . . .
H35 H 0.1735 0.1148 0.6967 0.043 Uiso 1 1 calc R U . . .
C127 C 0.1833(3) 0.0619(3) 0.9759(3) 0.0472(13) Uani 1 1 d . . . . .
C128 C 0.2542(3) 0.0988(4) 0.9778(3) 0.0627(17) Uani 1 1 d . . . . .
H111 H 0.2984 0.0837 0.9531 0.094 Uiso 1 1 calc R U . . .
H112 H 0.2520 0.1539 0.9509 0.094 Uiso 1 1 calc R U . . .
H113 H 0.2576 0.0827 1.0308 0.094 Uiso 1 1 calc R U . . .
C129 C 0.1859(4) -0.0239(3) 1.0229(3) 0.0707(18) Uani 1 1 d . . . . .
H114 H 0.2298 -0.0413 1.0002 0.106 Uiso 1 1 calc R U . . .
H115 H 0.1894 -0.0366 1.0751 0.106 Uiso 1 1 calc R U . . .
H116 H 0.1400 -0.0487 1.0237 0.106 Uiso 1 1 calc R U . . .
C130 C 0.1153(3) 0.0847(4) 1.0135(3) 0.0600(16) Uani 1 1 d . . . . .
H117 H 0.0700 0.0607 1.0120 0.090 Uiso 1 1 calc R U . . .
H118 H 0.1184 0.0685 1.0665 0.090 Uiso 1 1 calc R U . . .
H119 H 0.1129 0.1397 0.9866 0.090 Uiso 1 1 calc R U . . .
C131 C 0.0420(3) 0.1503(3) 0.7556(3) 0.0438(12) Uani 1 1 d . . . . .
C132 C -0.0097(4) 0.0808(4) 0.7820(4) 0.096(3) Uani 1 1 d . . . . .
H120 H 0.0157 0.0472 0.7633 0.144 Uiso 1 1 calc R U . . .
H121 H -0.0220 0.0540 0.8377 0.144 Uiso 1 1 calc R U . . .
H122 H -0.0561 0.0965 0.7620 0.144 Uiso 1 1 calc R U . . .
C133 C 0.0019(5) 0.2001(6) 0.7850(6) 0.129(4) Uani 1 1 d . . . . .
H123 H -0.0090 0.1732 0.8407 0.194 Uiso 1 1 calc R U . . .
H124 H 0.0337 0.2459 0.7673 0.194 Uiso 1 1 calc R U . . .
H125 H -0.0453 0.2139 0.7663 0.194 Uiso 1 1 calc R U . . .
C134 C 0.0587(3) 0.1921(4) 0.6697(3) 0.074(2) Uani 1 1 d . . . . .
H126 H 0.0851 0.1595 0.6501 0.112 Uiso 1 1 calc R U . . .
H127 H 0.0114 0.2058 0.6511 0.112 Uiso 1 1 calc R U . . .
H128 H 0.0904 0.2379 0.6521 0.112 Uiso 1 1 calc R U . . .
C135 C 0.4626(3) -0.2246(3) 0.8585(3) 0.0366(11) Uani 1 1 d . . . . .
C136 C 0.5181(3) -0.2202(2) 0.8966(2) 0.0341(10) Uani 1 1 d . . . . .
H36 H 0.5508 -0.1760 0.8737 0.041 Uiso 1 1 calc R U . . .
C137 C 0.5261(3) -0.2783(3) 0.9660(3) 0.0380(11) Uani 1 1 d . . . . .
C138 C 0.4775(3) -0.3426(3) 0.9981(3) 0.0425(12) Uani 1 1 d . . . . .
H37 H 0.4824 -0.3833 1.0459 0.051 Uiso 1 1 calc R U . . .
C139 C 0.4219(3) -0.3488(3) 0.9621(3) 0.0430(12) Uani 1 1 d . . . . .
C140 C 0.4149(3) -0.2888(3) 0.8927(3) 0.0409(11) Uani 1 1 d . . . . .
H38 H 0.3766 -0.2919 0.8680 0.049 Uiso 1 1 calc R U . . .
C141 C 0.5497(4) -0.2337(6) 1.0554(5) 0.120(4) Uani 1 1 d . . . . .
H129 H 0.5321 -0.1847 1.0223 0.180 Uiso 1 1 calc R U . . .
H130 H 0.5071 -0.2660 1.0938 0.180 Uiso 1 1 calc R U . . .
H131 H 0.5872 -0.2263 1.0808 0.180 Uiso 1 1 calc R U . . .
C142 C 0.5845(3) -0.2705(3) 1.0089(3) 0.0429(12) Uani 1 1 d . . . . .
C143 C 0.6538(4) -0.2209(4) 0.9557(3) 0.083(2) Uani 1 1 d . . . . .
H132 H 0.6787 -0.2429 0.9238 0.125 Uiso 1 1 calc R U . . .
H133 H 0.6388 -0.1703 0.9233 0.125 Uiso 1 1 calc R U . . .
H134 H 0.6886 -0.2176 0.9857 0.125 Uiso 1 1 calc R U . . .
C144 C 0.6122(4) -0.3460(4) 1.0583(5) 0.097(3) Uani 1 1 d . . . . .
H135 H 0.6348 -0.3693 1.0267 0.146 Uiso 1 1 calc R U . . .
H136 H 0.6499 -0.3392 1.0836 0.146 Uiso 1 1 calc R U . . .
H137 H 0.5699 -0.3789 1.0966 0.146 Uiso 1 1 calc R U . . .
C145 C 0.3679(3) -0.4201(3) 0.9985(3) 0.0480(13) Uani 1 1 d . . . . .
C146 C 0.3779(4) -0.4557(4) 0.9474(5) 0.088(2) Uani 1 1 d . . . . .
H138 H 0.4305 -0.4676 0.9383 0.132 Uiso 1 1 calc R U . . .
H139 H 0.3456 -0.5023 0.9714 0.132 Uiso 1 1 calc R U . . .
H140 H 0.3640 -0.4206 0.8988 0.132 Uiso 1 1 calc R U . . .
C147 C 0.2900(4) -0.3992(4) 1.0169(5) 0.086(2) Uani 1 1 d . . . . .
H141 H 0.2886 -0.3764 1.0504 0.130 Uiso 1 1 calc R U . . .
H142 H 0.2742 -0.3629 0.9698 0.130 Uiso 1 1 calc R U . . .
H143 H 0.2558 -0.4445 1.0424 0.130 Uiso 1 1 calc R U . . .
C148 C 0.3856(4) -0.4801(4) 1.0775(4) 0.094(3) Uani 1 1 d . . . . .
H144 H 0.4366 -0.4967 1.0700 0.141 Uiso 1 1 calc R U . . .
H145 H 0.3820 -0.4573 1.1113 0.141 Uiso 1 1 calc R U . . .
H146 H 0.3493 -0.5236 1.1005 0.141 Uiso 1 1 calc R U . . .
C150 C 0.2062(10) 0.6367(10) 0.7879(11) 0.112(6) Uani 0.5 1 d . U P . .
H147 H 0.2007 0.6845 0.7415 0.134 Uiso 0.5 1 calc R U P . .
N1 N 0.03210(19) 0.12820(19) 0.50269(19) 0.0282(8) Uani 1 1 d . . . . .
N2 N 0.01486(19) -0.02252(18) 0.61484(19) 0.0264(8) Uani 1 1 d . . . . .
N3 N -0.10970(19) 0.01126(19) 0.69421(19) 0.0273(8) Uani 1 1 d . . . . .
N4 N -0.08950(19) 0.16021(18) 0.58713(19) 0.0269(8) Uani 1 1 d . . . . .
N5 N 0.16851(19) 0.00958(19) 0.45271(19) 0.0281(8) Uani 1 1 d . . . . .
N6 N 0.5144(2) -0.0718(2) 0.6522(2) 0.0324(9) Uani 1 1 d . . . . .
N7 N 0.5302(2) 0.0771(2) 0.5369(2) 0.0326(8) Uani 1 1 d . . . . .
N8 N 0.4068(2) 0.1101(2) 0.6180(2) 0.0357(9) Uani 1 1 d . . . . .
N9 N 0.3941(2) -0.0355(2) 0.7325(2) 0.0340(9) Uani 1 1 d . . . . .
N10 N 0.6652(2) -0.0440(2) 0.4895(2) 0.0315(8) Uani 1 1 d . . . . .
O1 O 0.29432(17) -0.02399(18) 0.36903(17) 0.0374(7) Uani 1 1 d . . . . .
O2 O 0.79153(18) -0.07939(19) 0.40831(18) 0.0433(8) Uani 1 1 d . . . . .
Ni1 Ni -0.03822(4) 0.06952(4) 0.59973(4) 0.02552(19) Uani 1 1 d . . . . .
Ni2 Ni 0.46120(4) 0.01985(4) 0.63515(4) 0.0315(2) Uani 1 1 d . . . . .
Cl1 Cl 0.11911(7) 0.31281(6) 0.31358(6) 0.0462(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05460(7) -0.23947(6) 0.72460(7) 0.0412(3) Uani 1 1 d . . . . .
Cl3 Cl 0.55568(7) -0.28851(6) 0.76641(7) 0.0458(3) Uani 1 1 d . . . . .
Cl4 Cl 0.61469(7) 0.25919(7) 0.34466(7) 0.0494(3) Uani 1 1 d . . . . .
Cl8 Cl 0.2618(4) 0.5837(4) 0.7577(6) 0.225(4) Uani 0.5 1 d . U P . .
Cl9 Cl 0.1154(3) 0.5939(3) 0.8316(4) 0.166(3) Uani 0.5 1 d . U P . .
Cl10 Cl 0.2454(5) 0.6590(5) 0.8347(3) 0.199(4) Uani 0.5 1 d . U P . .
C149 C 0.2510(4) 0.2774(4) 0.7702(4) 0.0754(19) Uani 1 1 d . U . A 1
H148 H 0.2259 0.2273 0.8095 0.090 Uiso 1 1 calc R U . A 1
Cl6 Cl 0.34681(12) 0.27853(15) 0.76229(14) 0.1113(7) Uani 1 1 d . U . A 1
Cl5 Cl 0.219(3) 0.309(3) 0.695(3) 0.157(13) Uani 0.129(11) 1 d . U P A 1
Cl7 Cl 0.252(2) 0.348(3) 0.811(2) 0.153(11) Uani 0.129(11) 1 d . U P A 1
Cl11 Cl 0.2061(3) 0.3007(2) 0.84163(16) 0.1052(15) Uani 0.871(11) 1 d . U P A 2
Cl12 Cl 0.2244(3) 0.33762(17) 0.68288(16) 0.0739(9) Uani 0.871(11) 1 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
C1 N1 1.388(5) . ?
C1 C20 1.400(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.370(6) . ?
C2 Cl1 1.727(4) . ?
C3 C4 1.416(6) . ?
C3 C21 1.444(6) . ?
C4 N1 1.371(6) . ?
C4 C5 1.381(6) . ?
C5 N5 1.392(5) . ?
C5 C6 1.407(6) . ?
C6 N2 1.366(5) . ?
C6 C7 1.423(6) . ?
C7 C8 1.378(6) . ?
C7 C27 1.444(6) . ?
C8 C9 1.416(6) . ?
C8 Cl2 1.716(4) . ?
C9 N2 1.388(5) . ?
C9 C10 1.404(6) . ?
C10 C11 1.380(6) . ?
C10 C33 1.492(6) . ?
C11 N3 1.389(5) . ?
C11 C12 1.427(6) . ?
C12 C13 1.336(6) . ?
C13 C14 1.440(6) . ?
C14 C15 1.374(6) . ?
C14 N3 1.375(6) . ?
C15 C16 1.399(6) . ?
C15 C47 1.489(6) . ?
C16 N4 1.366(6) . ?
C16 C17 1.434(6) . ?
C17 C18 1.326(6) . ?
C18 C19 1.431(6) . ?
C19 C20 1.372(6) . ?
C19 N4 1.389(5) . ?
C20 C61 1.499(6) . ?
C21 C26 1.389(6) . ?
C21 C22 1.420(6) . ?
C22 C23 1.371(7) . ?
C23 C24 1.384(7) . ?
C24 C25 1.382(6) . ?
C25 O1 1.361(5) . ?
C25 C26 1.394(6) . ?
C26 N5 1.418(5) . ?
C27 C28 1.400(6) . ?
C27 C32 1.401(6) . ?
C28 C29 1.361(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.358(7) . ?
C31 O1 1.376(5) . ?
C31 C32 1.410(6) . ?
C32 N5 1.406(6) . ?
C33 C34 1.388(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.392(7) . ?
C35 C39 1.547(7) . ?
C36 C37 1.397(6) . ?
C37 C38 1.395(6) . ?
C37 C43 1.530(6) . ?
C39 C41 1.466(9) . ?
C39 C40 1.502(8) . ?
C39 C42 1.573(9) . ?
C43 C44 1.524(7) . ?
C43 C45 1.529(7) . ?
C43 C46 1.533(7) . ?
C47 C48 1.388(6) . ?
C47 C52 1.398(6) . ?
C48 C49 1.389(6) . ?
C49 C50 1.385(6) . ?
C49 C53 1.523(6) . ?
C50 C51 1.410(6) . ?
C51 C52 1.382(6) . ?
C51 C57 1.548(6) . ?
C53 C55 1.470(9) . ?
C53 C56 1.495(9) . ?
C53 C54 1.543(10) . ?
C57 C58 1.524(7) . ?
C57 C59 1.533(6) . ?
C57 C60 1.539(7) . ?
C61 C62 1.368(7) . ?
C61 C66 1.382(8) . ?
C62 C63 1.398(9) . ?
C63 C64 1.354(12) . ?
C63 C68 1.563(13) . ?
C64 C65 1.367(11) . ?
C65 C66 1.396(8) . ?
C65 C71 1.510(11) . ?
C67 C68 1.370(14) . ?
C68 C69 1.447(15) . ?
C68 C70 1.519(17) . ?
C71 C72 1.411(14) . ?
C71 C74 1.493(15) . ?
C71 C73 1.599(15) . ?
C75 N6 1.396(6) . ?
C75 C94 1.396(7) . ?
C75 C76 1.411(7) . ?
C76 C77 1.385(7) . ?
C76 Cl3 1.736(4) . ?
C77 C78 1.409(6) . ?
C77 C95 1.421(7) . ?
C78 N6 1.382(6) . ?
C78 C79 1.391(6) . ?
C79 N10 1.393(6) . ?
C79 C80 1.397(6) . ?
C80 N7 1.367(6) . ?
C80 C81 1.422(6) . ?
C81 C82 1.368(6) . ?
C81 C101 1.436(7) . ?
C82 C83 1.419(6) . ?
C82 Cl4 1.723(5) . ?
C83 N7 1.391(6) . ?
C83 C84 1.400(7) . ?
C84 C85 1.382(7) . ?
C84 C107 1.503(6) . ?
C85 N8 1.395(6) . ?
C85 C86 1.419(7) . ?
C86 C87 1.325(7) . ?
C87 C88 1.433(6) . ?
C88 N8 1.371(6) . ?
C88 C89 1.387(6) . ?
C89 C90 1.379(6) . ?
C89 C121 1.501(7) . ?
C90 N9 1.377(6) . ?
C90 C91 1.436(6) . ?
C91 C92 1.334(7) . ?
C92 C93 1.442(7) . ?
C93 C94 1.379(7) . ?
C93 N9 1.383(6) . ?
C94 C135 1.497(6) . ?
C95 C100 1.406(7) . ?
C95 C96 1.411(7) . ?
C96 C97 1.364(7) . ?
C97 C98 1.380(7) . ?
C98 C99 1.380(7) . ?
C99 O2 1.361(6) . ?
C99 C100 1.397(7) . ?
C100 N10 1.407(6) . ?
C101 C106 1.403(7) . ?
C101 C102 1.415(6) . ?
C102 C103 1.367(7) . ?
C103 C104 1.377(7) . ?
C104 C105 1.393(7) . ?
C105 O2 1.369(6) . ?
C105 C106 1.393(7) . ?
C106 N10 1.422(6) . ?
C107 C112 1.387(6) . ?
C107 C108 1.391(7) . ?
C108 C109 1.398(7) . ?
C109 C110 1.400(8) . ?
C109 C113 1.530(8) . ?
C110 C111 1.362(8) . ?
C111 C112 1.392(7) . ?
C111 C117 1.548(7) . ?
C113 C116 1.495(9) . ?
C113 C114 1.514(10) . ?
C113 C115 1.574(11) . ?
C117 C120 1.512(8) . ?
C117 C119 1.522(8) . ?
C117 C118 1.526(9) . ?
C121 C122 1.386(6) . ?
C121 C126 1.405(6) . ?
C122 C123 1.401(7) . ?
C123 C124 1.385(6) . ?
C123 C127 1.547(7) . ?
C124 C125 1.395(6) . ?
C125 C126 1.390(6) . ?
C125 C131 1.533(6) . ?
C127 C130 1.497(7) . ?
C127 C128 1.524(7) . ?
C127 C129 1.533(8) . ?
C131 C133 1.491(8) . ?
C131 C134 1.512(8) . ?
C131 C132 1.524(8) . ?
C135 C140 1.382(6) . ?
C135 C136 1.410(6) . ?
C136 C137 1.375(6) . ?
C137 C138 1.397(7) . ?
C137 C142 1.548(7) . ?
C138 C139 1.392(7) . ?
C139 C140 1.385(7) . ?
C139 C145 1.549(7) . ?
C141 C142 1.493(8) . ?
C142 C144 1.504(8) . ?
C142 C143 1.520(8) . ?
C145 C147 1.488(8) . ?
C145 C146 1.496(9) . ?
C145 C148 1.575(8) . ?
C150 Cl10 1.513(18) . ?
C150 Cl8 1.68(2) . ?
C150 Cl9 1.754(16) . ?
N1 Ni1 1.969(4) . ?
N2 Ni1 1.970(3) . ?
N3 Ni1 1.948(3) . ?
N4 Ni1 1.941(3) . ?
N6 Ni2 1.957(4) . ?
N7 Ni2 1.968(4) . ?
N8 Ni2 1.945(4) . ?
N9 Ni2 1.936(4) . ?
C149 Cl5 1.57(5) . ?
C149 Cl6 1.716(8) . ?
C149 Cl7 1.95(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
N1 C1 C20 123.7(4) . . ?
N1 C1 C2 110.1(4) . . ?
C20 C1 C2 126.2(4) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Cl1 125.1(3) . . ?
C1 C2 Cl1 126.9(4) . . ?
C2 C3 C4 105.4(4) . . ?
C2 C3 C21 134.6(4) . . ?
C4 C3 C21 119.9(4) . . ?
N1 C4 C5 127.0(4) . . ?
N1 C4 C3 112.0(4) . . ?
C5 C4 C3 120.9(4) . . ?
C4 C5 N5 119.7(4) . . ?
C4 C5 C6 121.7(4) . . ?
N5 C5 C6 118.5(4) . . ?
N2 C6 C5 126.2(4) . . ?
N2 C6 C7 112.9(4) . . ?
C5 C6 C7 120.8(4) . . ?
C8 C7 C6 104.7(4) . . ?
C8 C7 C27 134.7(4) . . ?
C6 C7 C27 120.5(4) . . ?
C7 C8 C9 107.8(4) . . ?
C7 C8 Cl2 125.3(3) . . ?
C9 C8 Cl2 126.9(3) . . ?
N2 C9 C10 124.0(4) . . ?
N2 C9 C8 110.5(4) . . ?
C10 C9 C8 125.5(4) . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 C33 116.8(4) . . ?
C9 C10 C33 121.1(4) . . ?
C10 C11 N3 127.4(4) . . ?
C10 C11 C12 122.4(4) . . ?
N3 C11 C12 110.2(4) . . ?
C13 C12 C11 107.5(4) . . ?
C12 C13 C14 107.2(4) . . ?
C15 C14 N3 126.5(4) . . ?
C15 C14 C13 122.9(4) . . ?
N3 C14 C13 110.1(4) . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 C47 119.5(4) . . ?
C16 C15 C47 118.8(4) . . ?
N4 C16 C15 125.4(4) . . ?
N4 C16 C17 111.2(4) . . ?
C15 C16 C17 123.3(4) . . ?
C18 C17 C16 106.9(4) . . ?
C17 C18 C19 107.5(4) . . ?
C20 C19 N4 127.1(4) . . ?
C20 C19 C18 122.6(4) . . ?
N4 C19 C18 110.3(4) . . ?
C19 C20 C1 122.9(4) . . ?
C19 C20 C61 115.8(4) . . ?
C1 C20 C61 121.1(4) . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 C3 117.7(4) . . ?
C22 C21 C3 123.6(4) . . ?
C23 C22 C21 120.9(4) . . ?
C22 C23 C24 119.6(4) . . ?
C25 C24 C23 120.5(5) . . ?
O1 C25 C24 116.0(4) . . ?
O1 C25 C26 123.7(4) . . ?
C24 C25 C26 120.4(4) . . ?
C21 C26 C25 119.9(4) . . ?
C21 C26 N5 121.3(4) . . ?
C25 C26 N5 118.8(4) . . ?
C28 C27 C32 119.2(4) . . ?
C28 C27 C7 124.1(4) . . ?
C32 C27 C7 116.7(4) . . ?
C29 C28 C27 121.2(4) . . ?
C28 C29 C30 119.8(4) . . ?
C31 C30 C29 120.5(5) . . ?
C30 C31 O1 117.1(4) . . ?
C30 C31 C32 121.1(4) . . ?
O1 C31 C32 121.8(4) . . ?
C27 C32 N5 122.2(4) . . ?
C27 C32 C31 118.1(4) . . ?
N5 C32 C31 119.7(4) . . ?
C34 C33 C38 119.8(4) . . ?
C34 C33 C10 117.0(4) . . ?
C38 C33 C10 123.0(4) . . ?
C35 C34 C33 121.1(4) . . ?
C34 C35 C36 117.9(4) . . ?
C34 C35 C39 122.4(4) . . ?
C36 C35 C39 119.7(4) . . ?
C35 C36 C37 122.8(4) . . ?
C38 C37 C36 117.4(4) . . ?
C38 C37 C43 123.1(4) . . ?
C36 C37 C43 119.4(4) . . ?
C33 C38 C37 120.9(4) . . ?
C41 C39 C40 113.3(5) . . ?
C41 C39 C35 110.2(5) . . ?
C40 C39 C35 110.0(4) . . ?
C41 C39 C42 109.7(6) . . ?
C40 C39 C42 103.2(5) . . ?
C35 C39 C42 110.3(4) . . ?
C44 C43 C45 109.5(4) . . ?
C44 C43 C37 109.5(4) . . ?
C45 C43 C37 109.5(4) . . ?
C44 C43 C46 108.0(5) . . ?
C45 C43 C46 108.3(4) . . ?
C37 C43 C46 112.0(4) . . ?
C48 C47 C52 118.7(4) . . ?
C48 C47 C15 121.1(4) . . ?
C52 C47 C15 120.2(4) . . ?
C47 C48 C49 121.6(4) . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 C53 121.4(4) . . ?
C48 C49 C53 120.4(4) . . ?
C49 C50 C51 122.1(4) . . ?
C52 C51 C50 117.7(4) . . ?
C52 C51 C57 123.0(4) . . ?
C50 C51 C57 119.3(4) . . ?
C51 C52 C47 121.6(4) . . ?
C55 C53 C56 109.1(7) . . ?
C55 C53 C49 113.6(5) . . ?
C56 C53 C49 111.7(4) . . ?
C55 C53 C54 108.1(7) . . ?
C56 C53 C54 107.0(6) . . ?
C49 C53 C54 107.0(5) . . ?
C58 C57 C59 109.9(4) . . ?
C58 C57 C60 108.3(4) . . ?
C59 C57 C60 108.5(4) . . ?
C58 C57 C51 110.7(4) . . ?
C59 C57 C51 107.9(4) . . ?
C60 C57 C51 111.5(4) . . ?
C62 C61 C66 119.9(5) . . ?
C62 C61 C20 122.7(5) . . ?
C66 C61 C20 117.4(4) . . ?
C61 C62 C63 120.0(7) . . ?
C64 C63 C62 118.8(7) . . ?
C64 C63 C68 121.5(8) . . ?
C62 C63 C68 119.7(9) . . ?
C63 C64 C65 123.0(6) . . ?
C64 C65 C66 117.7(7) . . ?
C64 C65 C71 121.3(7) . . ?
C66 C65 C71 121.1(7) . . ?
C61 C66 C65 120.6(6) . . ?
C67 C68 C69 127.2(15) . . ?
C67 C68 C70 108.5(9) . . ?
C69 C68 C70 96.0(10) . . ?
C67 C68 C63 106.8(8) . . ?
C69 C68 C63 107.5(9) . . ?
C70 C68 C63 109.7(11) . . ?
C72 C71 C74 129.7(10) . . ?
C72 C71 C65 113.0(9) . . ?
C74 C71 C65 115.3(7) . . ?
C72 C71 C73 89.8(9) . . ?
C74 C71 C73 91.9(9) . . ?
C65 C71 C73 103.5(8) . . ?
N6 C75 C94 123.8(4) . . ?
N6 C75 C76 109.9(4) . . ?
C94 C75 C76 126.4(4) . . ?
C77 C76 C75 109.0(4) . . ?
C77 C76 Cl3 125.0(4) . . ?
C75 C76 Cl3 126.1(4) . . ?
C76 C77 C78 103.9(4) . . ?
C76 C77 C95 134.6(4) . . ?
C78 C77 C95 121.2(4) . . ?
N6 C78 C79 125.3(4) . . ?
N6 C78 C77 113.6(4) . . ?
C79 C78 C77 120.9(4) . . ?
C78 C79 N10 118.3(4) . . ?
C78 C79 C80 122.5(4) . . ?
N10 C79 C80 119.1(4) . . ?
N7 C80 C79 126.2(4) . . ?
N7 C80 C81 112.8(4) . . ?
C79 C80 C81 121.0(4) . . ?
C82 C81 C80 104.7(4) . . ?
C82 C81 C101 135.0(4) . . ?
C80 C81 C101 120.3(4) . . ?
C81 C82 C83 108.5(4) . . ?
C81 C82 Cl4 125.2(4) . . ?
C83 C82 Cl4 126.3(4) . . ?
N7 C83 C84 123.8(4) . . ?
N7 C83 C82 109.7(4) . . ?
C84 C83 C82 126.4(4) . . ?
C85 C84 C83 122.3(4) . . ?
C85 C84 C107 115.8(4) . . ?
C83 C84 C107 121.7(4) . . ?
C84 C85 N8 126.8(4) . . ?
C84 C85 C86 122.9(4) . . ?
N8 C85 C86 110.2(4) . . ?
C87 C86 C85 107.4(4) . . ?
C86 C87 C88 107.7(5) . . ?
N8 C88 C89 125.6(4) . . ?
N8 C88 C87 110.2(4) . . ?
C89 C88 C87 123.8(4) . . ?
C90 C89 C88 121.9(4) . . ?
C90 C89 C121 118.7(4) . . ?
C88 C89 C121 119.1(4) . . ?
N9 C90 C89 125.7(4) . . ?
N9 C90 C91 110.4(4) . . ?
C89 C90 C91 123.7(4) . . ?
C92 C91 C90 107.7(4) . . ?
C91 C92 C93 106.5(4) . . ?
C94 C93 N9 127.5(4) . . ?
C94 C93 C92 121.8(4) . . ?
N9 C93 C92 110.7(4) . . ?
C93 C94 C75 121.7(4) . . ?
C93 C94 C135 116.8(4) . . ?
C75 C94 C135 121.4(4) . . ?
C100 C95 C96 118.5(5) . . ?
C100 C95 C77 116.9(4) . . ?
C96 C95 C77 124.5(4) . . ?
C97 C96 C95 120.9(5) . . ?
C96 C97 C98 120.7(5) . . ?
C97 C98 C99 119.7(5) . . ?
O2 C99 C98 116.4(4) . . ?
O2 C99 C100 122.6(4) . . ?
C98 C99 C100 121.1(5) . . ?
C99 C100 C95 119.1(4) . . ?
C99 C100 N10 119.8(4) . . ?
C95 C100 N10 121.0(4) . . ?
C106 C101 C102 118.5(4) . . ?
C106 C101 C81 117.5(4) . . ?
C102 C101 C81 124.0(4) . . ?
C103 C102 C101 120.6(5) . . ?
C102 C103 C104 121.2(5) . . ?
C103 C104 C105 119.0(5) . . ?
O2 C105 C104 116.1(4) . . ?
O2 C105 C106 122.7(4) . . ?
C104 C105 C106 121.2(5) . . ?
C105 C106 C101 119.4(4) . . ?
C105 C106 N10 119.3(4) . . ?
C101 C106 N10 121.3(4) . . ?
C112 C107 C108 119.3(4) . . ?
C112 C107 C84 124.2(4) . . ?
C108 C107 C84 116.4(4) . . ?
C107 C108 C109 121.3(5) . . ?
C108 C109 C110 116.8(5) . . ?
C108 C109 C113 121.5(5) . . ?
C110 C109 C113 121.7(5) . . ?
C111 C110 C109 123.1(5) . . ?
C110 C111 C112 118.7(5) . . ?
C110 C111 C117 122.1(5) . . ?
C112 C111 C117 119.1(5) . . ?
C107 C112 C111 120.6(5) . . ?
C116 C113 C114 113.0(6) . . ?
C116 C113 C109 111.1(5) . . ?
C114 C113 C109 113.3(5) . . ?
C116 C113 C115 105.9(6) . . ?
C114 C113 C115 107.5(7) . . ?
C109 C113 C115 105.4(6) . . ?
C120 C117 C119 106.9(5) . . ?
C120 C117 C118 111.9(5) . . ?
C119 C117 C118 107.9(5) . . ?
C120 C117 C111 110.1(4) . . ?
C119 C117 C111 112.7(5) . . ?
C118 C117 C111 107.4(5) . . ?
C122 C121 C126 118.5(4) . . ?
C122 C121 C89 120.4(4) . . ?
C126 C121 C89 121.1(4) . . ?
C121 C122 C123 121.8(4) . . ?
C124 C123 C122 117.4(4) . . ?
C124 C123 C127 122.8(4) . . ?
C122 C123 C127 119.7(4) . . ?
C123 C124 C125 123.1(4) . . ?
C126 C125 C124 117.6(4) . . ?
C126 C125 C131 120.8(4) . . ?
C124 C125 C131 121.5(4) . . ?
C125 C126 C121 121.5(4) . . ?
C130 C127 C128 109.9(5) . . ?
C130 C127 C129 106.8(5) . . ?
C128 C127 C129 108.2(5) . . ?
C130 C127 C123 112.8(4) . . ?
C128 C127 C123 110.2(4) . . ?
C129 C127 C123 108.8(5) . . ?
C133 C131 C134 109.2(6) . . ?
C133 C131 C132 108.2(6) . . ?
C134 C131 C132 108.8(5) . . ?
C133 C131 C125 111.5(4) . . ?
C134 C131 C125 111.9(4) . . ?
C132 C131 C125 107.2(4) . . ?
C140 C135 C136 118.7(4) . . ?
C140 C135 C94 123.5(4) . . ?
C136 C135 C94 117.6(4) . . ?
C137 C136 C135 121.5(4) . . ?
C136 C137 C138 118.0(4) . . ?
C136 C137 C142 120.7(4) . . ?
C138 C137 C142 121.2(4) . . ?
C139 C138 C137 122.0(4) . . ?
C140 C139 C138 118.4(4) . . ?
C140 C139 C145 119.9(5) . . ?
C138 C139 C145 121.6(4) . . ?
C135 C140 C139 121.3(5) . . ?
C141 C142 C144 110.7(6) . . ?
C141 C142 C143 106.5(6) . . ?
C144 C142 C143 106.3(5) . . ?
C141 C142 C137 109.0(4) . . ?
C144 C142 C137 111.4(5) . . ?
C143 C142 C137 112.8(4) . . ?
C147 C145 C146 114.9(6) . . ?
C147 C145 C139 108.9(4) . . ?
C146 C145 C139 109.3(5) . . ?
C147 C145 C148 104.7(6) . . ?
C146 C145 C148 107.9(5) . . ?
C139 C145 C148 111.0(5) . . ?
Cl10 C150 Cl8 109.8(12) . . ?
Cl10 C150 Cl9 115.5(14) . . ?
Cl8 C150 Cl9 111.6(9) . . ?
C4 N1 C1 104.5(3) . . ?
C4 N1 Ni1 127.1(3) . . ?
C1 N1 Ni1 128.4(3) . . ?
C6 N2 C9 104.1(3) . . ?
C6 N2 Ni1 127.4(3) . . ?
C9 N2 Ni1 128.5(3) . . ?
C14 N3 C11 104.9(3) . . ?
C14 N3 Ni1 128.1(3) . . ?
C11 N3 Ni1 126.5(3) . . ?
C16 N4 C19 104.1(3) . . ?
C16 N4 Ni1 129.1(3) . . ?
C19 N4 Ni1 126.6(3) . . ?
C5 N5 C32 121.3(3) . . ?
C5 N5 C26 120.5(3) . . ?
C32 N5 C26 118.2(4) . . ?
C78 N6 C75 103.6(4) . . ?
C78 N6 Ni2 127.8(3) . . ?
C75 N6 Ni2 128.6(3) . . ?
C80 N7 C83 104.3(4) . . ?
C80 N7 Ni2 127.3(3) . . ?
C83 N7 Ni2 128.4(3) . . ?
C88 N8 C85 104.4(4) . . ?
C88 N8 Ni2 128.5(3) . . ?
C85 N8 Ni2 126.4(3) . . ?
C90 N9 C93 104.5(4) . . ?
C90 N9 Ni2 128.5(3) . . ?
C93 N9 Ni2 126.8(3) . . ?
C79 N10 C100 121.5(4) . . ?
C79 N10 C106 120.9(4) . . ?
C100 N10 C106 117.6(4) . . ?
C25 O1 C31 117.8(4) . . ?
C99 O2 C105 118.0(4) . . ?
N4 Ni1 N3 89.42(14) . . ?
N4 Ni1 N1 90.40(14) . . ?
N3 Ni1 N1 178.47(14) . . ?
N4 Ni1 N2 178.42(14) . . ?
N3 Ni1 N2 90.06(14) . . ?
N1 Ni1 N2 90.16(14) . . ?
N9 Ni2 N8 89.60(16) . . ?
N9 Ni2 N6 90.04(15) . . ?
N8 Ni2 N6 178.98(15) . . ?
N9 Ni2 N7 179.04(16) . . ?
N8 Ni2 N7 90.10(15) . . ?
N6 Ni2 N7 90.27(15) . . ?
Cl5 C149 Cl6 117.6(18) . . ?
Cl5 C149 Cl7 114.1(17) . . ?
Cl6 C149 Cl7 86.6(11) . . ?

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
N1 C1 C2 C3 -1.6(5) . . . . ?
C20 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C2 Cl1 178.4(3) . . . . ?
C20 C1 C2 Cl1 -2.7(7) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
Cl1 C2 C3 C4 -179.5(3) . . . . ?
C1 C2 C3 C21 -175.3(5) . . . . ?
Cl1 C2 C3 C21 4.7(7) . . . . ?
C2 C3 C4 N1 0.7(5) . . . . ?
C21 C3 C4 N1 177.3(4) . . . . ?
C2 C3 C4 C5 -176.7(4) . . . . ?
C21 C3 C4 C5 -0.1(6) . . . . ?
N1 C4 C5 N5 -175.6(4) . . . . ?
C3 C4 C5 N5 1.4(6) . . . . ?
N1 C4 C5 C6 1.2(6) . . . . ?
C3 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 N2 -1.9(6) . . . . ?
N5 C5 C6 N2 175.0(4) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
N5 C5 C6 C7 -0.5(6) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C8 175.3(4) . . . . ?
N2 C6 C7 C27 -177.5(3) . . . . ?
C5 C6 C7 C27 -1.4(6) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C27 C7 C8 C9 175.6(4) . . . . ?
C6 C7 C8 Cl2 177.6(3) . . . . ?
C27 C7 C8 Cl2 -6.3(7) . . . . ?
C7 C8 C9 N2 1.4(5) . . . . ?
Cl2 C8 C9 N2 -176.6(3) . . . . ?
C7 C8 C9 C10 -179.1(4) . . . . ?
Cl2 C8 C9 C10 2.9(6) . . . . ?
N2 C9 C10 C11 11.5(6) . . . . ?
C8 C9 C10 C11 -168.0(4) . . . . ?
N2 C9 C10 C33 -161.7(4) . . . . ?
C8 C9 C10 C33 18.9(6) . . . . ?
C9 C10 C11 N3 -7.7(7) . . . . ?
C33 C10 C11 N3 165.8(4) . . . . ?
C9 C10 C11 C12 172.9(4) . . . . ?
C33 C10 C11 C12 -13.7(6) . . . . ?
C10 C11 C12 C13 -179.7(4) . . . . ?
N3 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -2.3(5) . . . . ?
C12 C13 C14 C15 -169.0(4) . . . . ?
C12 C13 C14 N3 3.3(5) . . . . ?
N3 C14 C15 C16 -1.1(6) . . . . ?
C13 C14 C15 C16 169.8(4) . . . . ?
N3 C14 C15 C47 -173.9(4) . . . . ?
C13 C14 C15 C47 -2.9(6) . . . . ?
C14 C15 C16 N4 3.5(6) . . . . ?
C47 C15 C16 N4 176.3(4) . . . . ?
C14 C15 C16 C17 -174.0(4) . . . . ?
C47 C15 C16 C17 -1.2(6) . . . . ?
N4 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C17 C18 176.8(4) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 177.9(4) . . . . ?
C17 C18 C19 N4 0.0(5) . . . . ?
N4 C19 C20 C1 3.9(7) . . . . ?
C18 C19 C20 C1 -173.7(4) . . . . ?
N4 C19 C20 C61 -172.6(4) . . . . ?
C18 C19 C20 C61 9.9(6) . . . . ?
N1 C1 C20 C19 -8.8(7) . . . . ?
C2 C1 C20 C19 172.4(4) . . . . ?
N1 C1 C20 C61 167.5(4) . . . . ?
C2 C1 C20 C61 -11.3(7) . . . . ?
C2 C3 C21 C26 174.3(5) . . . . ?
C4 C3 C21 C26 -1.1(6) . . . . ?
C2 C3 C21 C22 -2.5(8) . . . . ?
C4 C3 C21 C22 -177.9(4) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C3 C21 C22 C23 176.9(4) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
C23 C24 C25 O1 -178.6(4) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
C3 C21 C26 C25 -176.9(4) . . . . ?
C22 C21 C26 N5 178.0(4) . . . . ?
C3 C21 C26 N5 1.0(6) . . . . ?
O1 C25 C26 C21 179.0(4) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
O1 C25 C26 N5 1.0(6) . . . . ?
C24 C25 C26 N5 -178.6(4) . . . . ?
C8 C7 C27 C28 5.7(8) . . . . ?
C6 C7 C27 C28 -178.7(4) . . . . ?
C8 C7 C27 C32 -173.0(5) . . . . ?
C6 C7 C27 C32 2.5(6) . . . . ?
C32 C27 C28 C29 2.2(7) . . . . ?
C7 C27 C28 C29 -176.6(4) . . . . ?
C27 C28 C29 C30 -0.7(7) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 O1 -179.9(4) . . . . ?
C29 C30 C31 C32 0.8(7) . . . . ?
C28 C27 C32 N5 179.4(4) . . . . ?
C7 C27 C32 N5 -1.7(6) . . . . ?
C28 C27 C32 C31 -2.2(6) . . . . ?
C7 C27 C32 C31 176.7(4) . . . . ?
C30 C31 C32 C27 0.7(6) . . . . ?
O1 C31 C32 C27 -178.5(4) . . . . ?
C30 C31 C32 N5 179.1(4) . . . . ?
O1 C31 C32 N5 -0.1(6) . . . . ?
C11 C10 C33 C34 -94.5(5) . . . . ?
C9 C10 C33 C34 79.0(6) . . . . ?
C11 C10 C33 C38 81.5(6) . . . . ?
C9 C10 C33 C38 -105.0(5) . . . . ?
C38 C33 C34 C35 1.1(7) . . . . ?
C10 C33 C34 C35 177.2(4) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C33 C34 C35 C39 -179.8(5) . . . . ?
C34 C35 C36 C37 -1.7(7) . . . . ?
C39 C35 C36 C37 178.9(5) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C35 C36 C37 C43 -178.3(4) . . . . ?
C34 C33 C38 C37 -2.2(7) . . . . ?
C10 C33 C38 C37 -178.1(4) . . . . ?
C36 C37 C38 C33 1.4(7) . . . . ?
C43 C37 C38 C33 -179.8(4) . . . . ?
C34 C35 C39 C41 -110.0(7) . . . . ?
C36 C35 C39 C41 69.5(7) . . . . ?
C34 C35 C39 C40 124.4(6) . . . . ?
C36 C35 C39 C40 -56.1(7) . . . . ?
C34 C35 C39 C42 11.3(7) . . . . ?
C36 C35 C39 C42 -169.2(5) . . . . ?
C38 C37 C43 C44 120.6(5) . . . . ?
C36 C37 C43 C44 -60.5(6) . . . . ?
C38 C37 C43 C45 -119.3(5) . . . . ?
C36 C37 C43 C45 59.6(6) . . . . ?
C38 C37 C43 C46 0.9(7) . . . . ?
C36 C37 C43 C46 179.7(4) . . . . ?
C14 C15 C47 C48 -67.5(5) . . . . ?
C16 C15 C47 C48 119.6(4) . . . . ?
C14 C15 C47 C52 111.3(5) . . . . ?
C16 C15 C47 C52 -61.6(5) . . . . ?
C52 C47 C48 C49 0.0(6) . . . . ?
C15 C47 C48 C49 178.8(4) . . . . ?
C47 C48 C49 C50 1.2(7) . . . . ?
C47 C48 C49 C53 180.0(4) . . . . ?
C48 C49 C50 C51 -0.5(7) . . . . ?
C53 C49 C50 C51 -179.3(4) . . . . ?
C49 C50 C51 C52 -1.3(6) . . . . ?
C49 C50 C51 C57 177.4(4) . . . . ?
C50 C51 C52 C47 2.5(6) . . . . ?
C57 C51 C52 C47 -176.1(4) . . . . ?
C48 C47 C52 C51 -1.9(6) . . . . ?
C15 C47 C52 C51 179.3(4) . . . . ?
C50 C49 C53 C55 -15.6(9) . . . . ?
C48 C49 C53 C55 165.6(7) . . . . ?
C50 C49 C53 C56 -139.6(6) . . . . ?
C48 C49 C53 C56 41.7(7) . . . . ?
C50 C49 C53 C54 103.6(7) . . . . ?
C48 C49 C53 C54 -75.1(7) . . . . ?
C52 C51 C57 C58 -126.3(4) . . . . ?
C50 C51 C57 C58 55.1(5) . . . . ?
C52 C51 C57 C59 113.4(5) . . . . ?
C50 C51 C57 C59 -65.2(5) . . . . ?
C52 C51 C57 C60 -5.7(6) . . . . ?
C50 C51 C57 C60 175.7(4) . . . . ?
C19 C20 C61 C62 -87.9(6) . . . . ?
C1 C20 C61 C62 95.6(6) . . . . ?
C19 C20 C61 C66 90.0(5) . . . . ?
C1 C20 C61 C66 -86.5(6) . . . . ?
C66 C61 C62 C63 1.6(9) . . . . ?
C20 C61 C62 C63 179.5(6) . . . . ?
C61 C62 C63 C64 0.4(11) . . . . ?
C61 C62 C63 C68 178.4(7) . . . . ?
C62 C63 C64 C65 -2.0(12) . . . . ?
C68 C63 C64 C65 -180.0(8) . . . . ?
C63 C64 C65 C66 1.5(10) . . . . ?
C63 C64 C65 C71 -178.0(7) . . . . ?
C62 C61 C66 C65 -2.1(8) . . . . ?
C20 C61 C66 C65 179.9(5) . . . . ?
C64 C65 C66 C61 0.6(9) . . . . ?
C71 C65 C66 C61 -179.9(6) . . . . ?
C64 C63 C68 C67 93.5(13) . . . . ?
C62 C63 C68 C67 -84.5(12) . . . . ?
C64 C63 C68 C69 -127.2(12) . . . . ?
C62 C63 C68 C69 54.9(14) . . . . ?
C64 C63 C68 C70 -23.9(12) . . . . ?
C62 C63 C68 C70 158.1(8) . . . . ?
C64 C65 C71 C72 29.3(13) . . . . ?
C66 C65 C71 C72 -150.2(10) . . . . ?
C64 C65 C71 C74 -165.1(9) . . . . ?
C66 C65 C71 C74 15.4(12) . . . . ?
C64 C65 C71 C73 -66.4(10) . . . . ?
C66 C65 C71 C73 114.1(8) . . . . ?
N6 C75 C76 C77 2.1(5) . . . . ?
C94 C75 C76 C77 -177.9(4) . . . . ?
N6 C75 C76 Cl3 -177.0(3) . . . . ?
C94 C75 C76 Cl3 3.0(7) . . . . ?
C75 C76 C77 C78 -0.3(5) . . . . ?
Cl3 C76 C77 C78 178.8(3) . . . . ?
C75 C76 C77 C95 173.7(5) . . . . ?
Cl3 C76 C77 C95 -7.1(8) . . . . ?
C76 C77 C78 N6 -1.6(5) . . . . ?
C95 C77 C78 N6 -176.7(4) . . . . ?
C76 C77 C78 C79 174.8(4) . . . . ?
C95 C77 C78 C79 -0.3(6) . . . . ?
N6 C78 C79 N10 173.9(4) . . . . ?
C77 C78 C79 N10 -2.1(6) . . . . ?
N6 C78 C79 C80 -2.2(7) . . . . ?
C77 C78 C79 C80 -178.2(4) . . . . ?
C78 C79 C80 N7 1.0(7) . . . . ?
N10 C79 C80 N7 -175.0(4) . . . . ?
C78 C79 C80 C81 176.7(4) . . . . ?
N10 C79 C80 C81 0.7(6) . . . . ?
N7 C80 C81 C82 0.1(5) . . . . ?
C79 C80 C81 C82 -176.1(4) . . . . ?
N7 C80 C81 C101 177.2(4) . . . . ?
C79 C80 C81 C101 1.0(6) . . . . ?
C80 C81 C82 C83 1.1(5) . . . . ?
C101 C81 C82 C83 -175.3(5) . . . . ?
C80 C81 C82 Cl4 -177.3(3) . . . . ?
C101 C81 C82 Cl4 6.3(8) . . . . ?
C81 C82 C83 N7 -2.0(5) . . . . ?
Cl4 C82 C83 N7 176.4(3) . . . . ?
C81 C82 C83 C84 176.7(4) . . . . ?
Cl4 C82 C83 C84 -5.0(7) . . . . ?
N7 C83 C84 C85 -12.7(7) . . . . ?
C82 C83 C84 C85 168.8(4) . . . . ?
N7 C83 C84 C107 160.7(4) . . . . ?
C82 C83 C84 C107 -17.8(7) . . . . ?
C83 C84 C85 N8 6.5(7) . . . . ?
C107 C84 C85 N8 -167.3(4) . . . . ?
C83 C84 C85 C86 -171.9(4) . . . . ?
C107 C84 C85 C86 14.3(7) . . . . ?
C84 C85 C86 C87 178.2(4) . . . . ?
N8 C85 C86 C87 -0.5(6) . . . . ?
C85 C86 C87 C88 1.9(5) . . . . ?
C86 C87 C88 N8 -2.8(5) . . . . ?
C86 C87 C88 C89 169.8(4) . . . . ?
N8 C88 C89 C90 3.1(7) . . . . ?
C87 C88 C89 C90 -168.3(4) . . . . ?
N8 C88 C89 C121 176.6(4) . . . . ?
C87 C88 C89 C121 5.2(6) . . . . ?
C88 C89 C90 N9 -2.1(7) . . . . ?
C121 C89 C90 N9 -175.6(4) . . . . ?
C88 C89 C90 C91 172.7(4) . . . . ?
C121 C89 C90 C91 -0.8(6) . . . . ?
N9 C90 C91 C92 3.9(5) . . . . ?
C89 C90 C91 C92 -171.6(4) . . . . ?
C90 C91 C92 C93 -3.4(5) . . . . ?
C91 C92 C93 C94 -175.8(4) . . . . ?
C91 C92 C93 N9 1.9(5) . . . . ?
N9 C93 C94 C75 -7.1(7) . . . . ?
C92 C93 C94 C75 170.2(4) . . . . ?
N9 C93 C94 C135 167.9(4) . . . . ?
C92 C93 C94 C135 -14.9(6) . . . . ?
N6 C75 C94 C93 12.1(7) . . . . ?
C76 C75 C94 C93 -167.9(4) . . . . ?
N6 C75 C94 C135 -162.6(4) . . . . ?
C76 C75 C94 C135 17.4(7) . . . . ?
C76 C77 C95 C100 -170.9(5) . . . . ?
C78 C77 C95 C100 2.4(6) . . . . ?
C76 C77 C95 C96 5.8(8) . . . . ?
C78 C77 C95 C96 179.0(4) . . . . ?
C100 C95 C96 C97 0.2(7) . . . . ?
C77 C95 C96 C97 -176.4(4) . . . . ?
C95 C96 C97 C98 0.9(7) . . . . ?
C96 C97 C98 C99 -0.5(7) . . . . ?
C97 C98 C99 O2 178.3(4) . . . . ?
C97 C98 C99 C100 -0.9(7) . . . . ?
O2 C99 C100 C95 -177.2(4) . . . . ?
C98 C99 C100 C95 1.9(7) . . . . ?
O2 C99 C100 N10 0.3(6) . . . . ?
C98 C99 C100 N10 179.4(4) . . . . ?
C96 C95 C100 C99 -1.5(6) . . . . ?
C77 C95 C100 C99 175.3(4) . . . . ?
C96 C95 C100 N10 -179.0(4) . . . . ?
C77 C95 C100 N10 -2.1(6) . . . . ?
C82 C81 C101 C106 173.6(5) . . . . ?
C80 C81 C101 C106 -2.4(6) . . . . ?
C82 C81 C101 C102 -4.8(8) . . . . ?
C80 C81 C101 C102 179.2(4) . . . . ?
C106 C101 C102 C103 -3.2(7) . . . . ?
C81 C101 C102 C103 175.2(4) . . . . ?
C101 C102 C103 C104 1.7(7) . . . . ?
C102 C103 C104 C105 0.1(7) . . . . ?
C103 C104 C105 O2 179.8(4) . . . . ?
C103 C104 C105 C106 -0.3(7) . . . . ?
O2 C105 C106 C101 178.6(4) . . . . ?
C104 C105 C106 C101 -1.2(7) . . . . ?
O2 C105 C106 N10 0.8(6) . . . . ?
C104 C105 C106 N10 -179.1(4) . . . . ?
C102 C101 C106 C105 2.9(6) . . . . ?
C81 C101 C106 C105 -175.6(4) . . . . ?
C102 C101 C106 N10 -179.3(4) . . . . ?
C81 C101 C106 N10 2.2(6) . . . . ?
C85 C84 C107 C112 -89.7(6) . . . . ?
C83 C84 C107 C112 96.5(6) . . . . ?
C85 C84 C107 C108 86.3(5) . . . . ?
C83 C84 C107 C108 -87.5(6) . . . . ?
C112 C107 C108 C109 -0.6(8) . . . . ?
C84 C107 C108 C109 -176.8(5) . . . . ?
C107 C108 C109 C110 -1.4(8) . . . . ?
C107 C108 C109 C113 179.9(5) . . . . ?
C108 C109 C110 C111 2.9(9) . . . . ?
C113 C109 C110 C111 -178.4(6) . . . . ?
C109 C110 C111 C112 -2.3(9) . . . . ?
C109 C110 C111 C117 -179.0(5) . . . . ?
C108 C107 C112 C111 1.2(7) . . . . ?
C84 C107 C112 C111 177.1(5) . . . . ?
C110 C111 C112 C107 0.2(8) . . . . ?
C117 C111 C112 C107 177.0(5) . . . . ?
C108 C109 C113 C116 -139.1(6) . . . . ?
C110 C109 C113 C116 42.3(9) . . . . ?
C108 C109 C113 C114 -10.6(9) . . . . ?
C110 C109 C113 C114 170.8(7) . . . . ?
C108 C109 C113 C115 106.7(7) . . . . ?
C110 C109 C113 C115 -71.9(7) . . . . ?
C110 C111 C117 C120 -132.4(6) . . . . ?
C112 C111 C117 C120 50.9(7) . . . . ?
C110 C111 C117 C119 -13.2(8) . . . . ?
C112 C111 C117 C119 170.1(6) . . . . ?
C110 C111 C117 C118 105.5(6) . . . . ?
C112 C111 C117 C118 -71.2(6) . . . . ?
C90 C89 C121 C122 55.7(6) . . . . ?
C88 C89 C121 C122 -118.1(5) . . . . ?
C90 C89 C121 C126 -123.7(5) . . . . ?
C88 C89 C121 C126 62.6(6) . . . . ?
C126 C121 C122 C123 3.3(7) . . . . ?
C89 C121 C122 C123 -176.0(4) . . . . ?
C121 C122 C123 C124 -3.9(7) . . . . ?
C121 C122 C123 C127 174.6(5) . . . . ?
C122 C123 C124 C125 2.1(7) . . . . ?
C127 C123 C124 C125 -176.3(5) . . . . ?
C123 C124 C125 C126 0.2(7) . . . . ?
C123 C124 C125 C131 177.5(4) . . . . ?
C124 C125 C126 C121 -0.9(7) . . . . ?
C131 C125 C126 C121 -178.2(4) . . . . ?
C122 C121 C126 C125 -0.8(7) . . . . ?
C89 C121 C126 C125 178.5(4) . . . . ?
C124 C123 C127 C130 -6.5(7) . . . . ?
C122 C123 C127 C130 175.0(5) . . . . ?
C124 C123 C127 C128 -129.8(5) . . . . ?
C122 C123 C127 C128 51.8(7) . . . . ?
C124 C123 C127 C129 111.7(6) . . . . ?
C122 C123 C127 C129 -66.7(6) . . . . ?
C126 C125 C131 C133 -149.9(6) . . . . ?
C124 C125 C131 C133 32.8(8) . . . . ?
C126 C125 C131 C134 -27.4(7) . . . . ?
C124 C125 C131 C134 155.4(5) . . . . ?
C126 C125 C131 C132 91.8(6) . . . . ?
C124 C125 C131 C132 -85.5(6) . . . . ?
C93 C94 C135 C140 80.7(6) . . . . ?
C75 C94 C135 C140 -104.3(6) . . . . ?
C93 C94 C135 C136 -95.4(5) . . . . ?
C75 C94 C135 C136 79.5(6) . . . . ?
C140 C135 C136 C137 0.7(7) . . . . ?
C94 C135 C136 C137 177.0(4) . . . . ?
C135 C136 C137 C138 0.1(7) . . . . ?
C135 C136 C137 C142 -176.6(4) . . . . ?
C136 C137 C138 C139 -0.3(7) . . . . ?
C142 C137 C138 C139 176.4(5) . . . . ?
C137 C138 C139 C140 -0.4(8) . . . . ?
C137 C138 C139 C145 -179.6(5) . . . . ?
C136 C135 C140 C139 -1.4(7) . . . . ?
C94 C135 C140 C139 -177.5(5) . . . . ?
C138 C139 C140 C135 1.3(8) . . . . ?
C145 C139 C140 C135 -179.6(5) . . . . ?
C136 C137 C142 C141 86.4(7) . . . . ?
C138 C137 C142 C141 -90.2(7) . . . . ?
C136 C137 C142 C144 -151.1(6) . . . . ?
C138 C137 C142 C144 32.2(7) . . . . ?
C136 C137 C142 C143 -31.6(7) . . . . ?
C138 C137 C142 C143 151.7(5) . . . . ?
C140 C139 C145 C147 -64.4(7) . . . . ?
C138 C139 C145 C147 114.7(6) . . . . ?
C140 C139 C145 C146 61.9(7) . . . . ?
C138 C139 C145 C146 -118.9(6) . . . . ?
C140 C139 C145 C148 -179.2(5) . . . . ?
C138 C139 C145 C148 -0.1(7) . . . . ?
C5 C4 N1 C1 175.6(4) . . . . ?
C3 C4 N1 C1 -1.6(4) . . . . ?
C5 C4 N1 Ni1 -4.7(6) . . . . ?
C3 C4 N1 Ni1 178.1(3) . . . . ?
C20 C1 N1 C4 -177.0(4) . . . . ?
C2 C1 N1 C4 1.9(4) . . . . ?
C20 C1 N1 Ni1 3.2(6) . . . . ?
C2 C1 N1 Ni1 -177.8(3) . . . . ?
C5 C6 N2 C9 -174.2(4) . . . . ?
C7 C6 N2 C9 1.6(4) . . . . ?
C5 C6 N2 Ni1 6.0(6) . . . . ?
C7 C6 N2 Ni1 -178.2(3) . . . . ?
C10 C9 N2 C6 178.7(4) . . . . ?
C8 C9 N2 C6 -1.8(4) . . . . ?
C10 C9 N2 Ni1 -1.6(6) . . . . ?
C8 C9 N2 Ni1 177.9(3) . . . . ?
C15 C14 N3 C11 169.2(4) . . . . ?
C13 C14 N3 C11 -2.7(4) . . . . ?
C15 C14 N3 Ni1 -2.8(6) . . . . ?
C13 C14 N3 Ni1 -174.7(3) . . . . ?
C10 C11 N3 C14 -178.3(4) . . . . ?
C12 C11 N3 C14 1.2(4) . . . . ?
C10 C11 N3 Ni1 -6.1(6) . . . . ?
C12 C11 N3 Ni1 173.4(3) . . . . ?
C15 C16 N4 C19 -176.8(4) . . . . ?
C17 C16 N4 C19 0.9(4) . . . . ?
C15 C16 N4 Ni1 -1.8(6) . . . . ?
C17 C16 N4 Ni1 175.9(3) . . . . ?
C20 C19 N4 C16 -178.3(4) . . . . ?
C18 C19 N4 C16 -0.6(4) . . . . ?
C20 C19 N4 Ni1 6.5(6) . . . . ?
C18 C19 N4 Ni1 -175.7(3) . . . . ?
C4 C5 N5 C32 178.3(4) . . . . ?
C6 C5 N5 C32 1.4(5) . . . . ?
C4 C5 N5 C26 -1.4(5) . . . . ?
C6 C5 N5 C26 -178.4(3) . . . . ?
C27 C32 N5 C5 -0.2(6) . . . . ?
C31 C32 N5 C5 -178.6(4) . . . . ?
C27 C32 N5 C26 179.5(4) . . . . ?
C31 C32 N5 C26 1.2(5) . . . . ?
C21 C26 N5 C5 0.2(6) . . . . ?
C25 C26 N5 C5 178.1(4) . . . . ?
C21 C26 N5 C32 -179.5(4) . . . . ?
C25 C26 N5 C32 -1.6(5) . . . . ?
C79 C78 N6 C75 -173.3(4) . . . . ?
C77 C78 N6 C75 2.9(5) . . . . ?
C79 C78 N6 Ni2 7.3(6) . . . . ?
C77 C78 N6 Ni2 -176.5(3) . . . . ?
C94 C75 N6 C78 177.0(4) . . . . ?
C76 C75 N6 C78 -3.0(5) . . . . ?
C94 C75 N6 Ni2 -3.6(6) . . . . ?
C76 C75 N6 Ni2 176.4(3) . . . . ?
C79 C80 N7 C83 174.7(4) . . . . ?
C81 C80 N7 C83 -1.3(5) . . . . ?
C79 C80 N7 Ni2 -4.9(6) . . . . ?
C81 C80 N7 Ni2 179.1(3) . . . . ?
C84 C83 N7 C80 -176.7(4) . . . . ?
C82 C83 N7 C80 2.0(5) . . . . ?
C84 C83 N7 Ni2 2.9(6) . . . . ?
C82 C83 N7 Ni2 -178.4(3) . . . . ?
C89 C88 N8 C85 -170.0(4) . . . . ?
C87 C88 N8 C85 2.4(5) . . . . ?
C89 C88 N8 Ni2 0.5(6) . . . . ?
C87 C88 N8 Ni2 172.9(3) . . . . ?
C84 C85 N8 C88 -179.8(4) . . . . ?
C86 C85 N8 C88 -1.2(5) . . . . ?
C84 C85 N8 Ni2 9.5(7) . . . . ?
C86 C85 N8 Ni2 -172.0(3) . . . . ?
C89 C90 N9 C93 172.8(4) . . . . ?
C91 C90 N9 C93 -2.6(5) . . . . ?
C89 C90 N9 Ni2 -2.5(6) . . . . ?
C91 C90 N9 Ni2 -177.9(3) . . . . ?
C94 C93 N9 C90 178.0(4) . . . . ?
C92 C93 N9 C90 0.5(5) . . . . ?
C94 C93 N9 Ni2 -6.6(7) . . . . ?
C92 C93 N9 Ni2 175.9(3) . . . . ?
C78 C79 N10 C100 2.3(6) . . . . ?
C80 C79 N10 C100 178.6(4) . . . . ?
C78 C79 N10 C106 -177.1(4) . . . . ?
C80 C79 N10 C106 -0.9(6) . . . . ?
C99 C100 N10 C79 -177.7(4) . . . . ?
C95 C100 N10 C79 -0.2(6) . . . . ?
C99 C100 N10 C106 1.8(6) . . . . ?
C95 C100 N10 C106 179.3(4) . . . . ?
C105 C106 N10 C79 177.2(4) . . . . ?
C101 C106 N10 C79 -0.6(6) . . . . ?
C105 C106 N10 C100 -2.3(6) . . . . ?
C101 C106 N10 C100 179.9(4) . . . . ?
C24 C25 O1 C31 179.7(4) . . . . ?
C26 C25 O1 C31 0.1(6) . . . . ?
C30 C31 O1 C25 -179.8(4) . . . . ?
C32 C31 O1 C25 -0.6(6) . . . . ?
C98 C99 O2 C105 179.0(4) . . . . ?
C100 C99 O2 C105 -1.9(6) . . . . ?
C104 C105 O2 C99 -178.8(4) . . . . ?
C106 C105 O2 C99 1.3(6) . . . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_50714NF
_database_code_depnum_ccdc_archive 'CCDC 1469158'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[8]+'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H73 Cl2 N5 Ni O, Cl6 Sb, 2(C6 H14), CCl2'
_chemical_formula_sum            'C87 H101 Cl10 N5 Ni O Sb'
_chemical_formula_weight         1767.68

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'
O O 0.0492 0.0322 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   57.941(6)
_cell_length_b                   57.941(6)
_cell_length_c                   10.6631(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35798(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8570
_cell_measurement_theta_min      33.3
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             14640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.753
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            50424
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.596
_diffrn_reflns_theta_max         61.995
_diffrn_reflns_theta_full        61.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             13578
_reflns_number_gt                12792
_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)+(0.0850P)²+1808.0057P] 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         13578
_refine_ls_number_parameters     944
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.2692
_refine_ls_wR_factor_gt          0.2675
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.076
_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
C1 C 0.45178(14) 0.47251(15) 0.2127(8) 0.0134(18) Uani 1 1 d . . . . .
C2 C 0.44163(15) 0.49475(15) 0.2351(8) 0.0143(18) Uani 1 1 d . . . . .
C3 C 0.45824(14) 0.51147(15) 0.2147(8) 0.0137(18) Uani 1 1 d . . . . .
C4 C 0.47871(14) 0.49889(15) 0.1826(8) 0.0132(18) Uani 1 1 d . . . . .
C5 C 0.49933(15) 0.51003(15) 0.1600(8) 0.0144(18) Uani 1 1 d . . . . .
C6 C 0.51963(14) 0.49814(15) 0.1335(8) 0.0147(18) Uani 1 1 d . . . . .
C7 C 0.54088(14) 0.50978(14) 0.1151(8) 0.0134(18) Uani 1 1 d . . . . .
C8 C 0.55713(14) 0.49292(15) 0.1005(8) 0.0151(18) Uani 1 1 d . . . . .
C9 C 0.54571(15) 0.47127(15) 0.1106(8) 0.0148(18) Uani 1 1 d . . . . .
C10 C 0.55640(15) 0.44935(15) 0.1083(8) 0.0163(19) Uani 1 1 d . . . . .
C11 C 0.54403(14) 0.42923(15) 0.0998(9) 0.0166(19) Uani 1 1 d . . . . .
C12 C 0.55452(16) 0.40673(16) 0.0819(10) 0.024(2) Uani 1 1 d . . . . .
H1 H 0.5706 0.4034 0.0817 0.028 Uiso 1 1 calc R U . . .
C13 C 0.53766(17) 0.39187(16) 0.0660(10) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.5393 0.3759 0.0486 0.029 Uiso 1 1 calc R U . . .
C14 C 0.51642(16) 0.40421(16) 0.0796(9) 0.021(2) Uani 1 1 d . . . . .
C15 C 0.49485(16) 0.39311(15) 0.0852(9) 0.0182(19) Uani 1 1 d . . . . .
C16 C 0.47529(15) 0.40460(16) 0.1201(9) 0.019(2) Uani 1 1 d . . . . .
C17 C 0.45337(16) 0.39328(16) 0.1384(10) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.4500 0.3775 0.1239 0.029 Uiso 1 1 calc R U . . .
C18 C 0.43859(15) 0.40937(15) 0.1799(10) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.4228 0.4070 0.2009 0.026 Uiso 1 1 calc R U . . .
C19 C 0.45095(15) 0.43077(15) 0.1869(9) 0.0178(19) Uani 1 1 d . . . . .
C20 C 0.44049(14) 0.45142(15) 0.2197(8) 0.0140(18) Uani 1 1 d . . . . .
C21 C 0.45898(16) 0.53588(15) 0.2238(9) 0.0181(19) Uani 1 1 d . U . . .
C22 C 0.44003(16) 0.55008(16) 0.2543(9) 0.021(2) Uani 1 1 d . U . . .
H5 H 0.4255 0.5431 0.2712 0.025 Uiso 1 1 calc R U . . .
C23 C 0.44171(16) 0.57348(16) 0.2605(10) 0.023(2) Uani 1 1 d . U . . .
H6 H 0.4285 0.5825 0.2800 0.027 Uiso 1 1 calc R U . . .
C24 C 0.46252(16) 0.58411(15) 0.2387(9) 0.021(2) Uani 1 1 d . U . . .
H7 H 0.4637 0.6004 0.2432 0.025 Uiso 1 1 calc R U . . .
C25 C 0.48172(16) 0.57102(16) 0.2102(9) 0.0189(19) Uani 1 1 d . U . . .
C26 C 0.47978(14) 0.54697(14) 0.1987(8) 0.0127(18) Uani 1 1 d . U . . .
C27 C 0.54175(14) 0.53473(15) 0.1267(8) 0.0145(18) Uani 1 1 d . . . . .
C28 C 0.52118(15) 0.54618(15) 0.1531(8) 0.0161(19) Uani 1 1 d . . . . .
C29 C 0.52135(16) 0.57033(16) 0.1654(9) 0.019(2) Uani 1 1 d . . . . .
C30 C 0.54165(16) 0.58271(15) 0.1559(9) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.5417 0.5990 0.1668 0.025 Uiso 1 1 calc R U . . .
C31 C 0.56184(17) 0.57112(17) 0.1304(10) 0.025(2) Uani 1 1 d . . . . .
H9 H 0.5759 0.5795 0.1240 0.030 Uiso 1 1 calc R U . . .
C32 C 0.56211(15) 0.54772(16) 0.1143(9) 0.019(2) Uani 1 1 d . . . . .
H10 H 0.5762 0.5402 0.0945 0.022 Uiso 1 1 calc R U . . .
C33 C 0.58202(14) 0.44768(15) 0.1202(9) 0.0168(19) Uani 1 1 d . . . . .
C34 C 0.59196(16) 0.45265(16) 0.2323(10) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.5823 0.4567 0.3011 0.028 Uiso 1 1 calc R U . . .
C35 C 0.61627(16) 0.45203(17) 0.2504(10) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.62908(16) 0.44583(16) 0.1441(10) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.6454 0.4456 0.1514 0.031 Uiso 1 1 calc R U . . .
C37 C 0.61942(15) 0.43999(15) 0.0275(10) 0.020(2) Uani 1 1 d . . . . .
C38 C 0.59543(16) 0.44074(15) 0.0193(10) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.5881 0.4364 -0.0569 0.024 Uiso 1 1 calc R U . . .
C39 C 0.62872(19) 0.4576(2) 0.3711(13) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.6446(2) 0.4789(3) 0.3482(15) 0.057(4) Uani 1 1 d . . . . .
H20 H 0.6352 0.4919 0.3198 0.086 Uiso 1 1 calc R U . . .
H21 H 0.6525 0.4830 0.4263 0.086 Uiso 1 1 calc R U . . .
H22 H 0.6560 0.4751 0.2838 0.086 Uiso 1 1 calc R U . . .
C41 C 0.6427(3) 0.4376(3) 0.4142(13) 0.070(5) Uani 1 1 d . . . . .
H23 H 0.6506 0.4417 0.4925 0.105 Uiso 1 1 calc R U . . .
H24 H 0.6326 0.4244 0.4286 0.105 Uiso 1 1 calc R U . . .
H25 H 0.6542 0.4337 0.3500 0.105 Uiso 1 1 calc R U . . .
C42 C 0.6115(2) 0.4642(3) 0.4765(12) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.6022 0.4774 0.4493 0.072 Uiso 1 1 calc R U . . .
H27 H 0.6014 0.4511 0.4944 0.072 Uiso 1 1 calc R U . . .
H28 H 0.6201 0.4684 0.5524 0.072 Uiso 1 1 calc R U . . .
C43 C 0.63475(16) 0.43469(16) -0.0860(10) 0.022(2) Uani 1 1 d . . . . .
C44 C 0.64541(19) 0.45752(18) -0.1341(11) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.6553 0.4543 -0.2068 0.050 Uiso 1 1 calc R U . . .
H30 H 0.6330 0.4681 -0.1586 0.050 Uiso 1 1 calc R U . . .
H31 H 0.6547 0.4645 -0.0674 0.050 Uiso 1 1 calc R U . . .
C45 C 0.65401(16) 0.41785(18) -0.0483(11) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.6637 0.4146 -0.1214 0.044 Uiso 1 1 calc R U . . .
H33 H 0.6634 0.4248 0.0180 0.044 Uiso 1 1 calc R U . . .
H34 H 0.6472 0.4035 -0.0176 0.044 Uiso 1 1 calc R U . . .
C46 C 0.62126(18) 0.42368(19) -0.1943(11) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.6318 0.4206 -0.2644 0.049 Uiso 1 1 calc R U . . .
H36 H 0.6144 0.4091 -0.1660 0.049 Uiso 1 1 calc R U . . .
H37 H 0.6090 0.4342 -0.2218 0.049 Uiso 1 1 calc R U . . .
C47 C 0.49392(15) 0.36777(16) 0.0556(10) 0.021(2) Uani 1 1 d . . . . .
C48 C 0.49112(17) 0.35170(16) 0.1483(10) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.4881 0.3567 0.2316 0.030 Uiso 1 1 calc R U . . .
C49 C 0.49251(18) 0.32876(18) 0.1236(10) 0.030(2) Uani 1 1 d . . . . .
C50 C 0.49588(17) 0.32151(16) 0.0003(10) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.4967 0.3055 -0.0174 0.033 Uiso 1 1 calc R U . . .
C51 C 0.49802(15) 0.33734(16) -0.0979(10) 0.024(2) Uani 1 1 d . . . . .
C52 C 0.49757(16) 0.36067(15) -0.0686(9) 0.020(2) Uani 1 1 d . . . . .
H16 H 0.4997 0.3718 -0.1327 0.024 Uiso 1 1 calc R U . . .
C53 C 0.4901(2) 0.31103(18) 0.2331(12) 0.038(3) Uani 1 1 d . . . . .
C54 C 0.4667(3) 0.3146(2) 0.2973(16) 0.066(4) Uani 1 1 d . . . . .
H38 H 0.4542 0.3115 0.2372 0.099 Uiso 1 1 calc R U . . .
H39 H 0.4653 0.3039 0.3684 0.099 Uiso 1 1 calc R U . . .
H40 H 0.4655 0.3305 0.3274 0.099 Uiso 1 1 calc R U . . .
C55 C 0.5098(3) 0.3157(2) 0.3257(14) 0.062(4) Uani 1 1 d . . . . .
H41 H 0.5246 0.3134 0.2835 0.092 Uiso 1 1 calc R U . . .
H42 H 0.5087 0.3317 0.3559 0.092 Uiso 1 1 calc R U . . .
H43 H 0.5085 0.3051 0.3969 0.092 Uiso 1 1 calc R U . . .
C56 C 0.4921(3) 0.2856(2) 0.1898(15) 0.059(4) Uani 1 1 d . . . . .
H44 H 0.5070 0.2833 0.1487 0.088 Uiso 1 1 calc R U . . .
H45 H 0.4909 0.2754 0.2627 0.088 Uiso 1 1 calc R U . . .
H46 H 0.4796 0.2821 0.1306 0.088 Uiso 1 1 calc R U . . .
C57 C 0.50135(19) 0.32881(18) -0.2327(11) 0.032(2) Uani 1 1 d . . . . .
C58 C 0.5264(2) 0.3200(3) -0.2442(15) 0.070(5) Uani 1 1 d . . . . .
H47 H 0.5291 0.3079 -0.1818 0.105 Uiso 1 1 calc R U . . .
H48 H 0.5289 0.3137 -0.3285 0.105 Uiso 1 1 calc R U . . .
H49 H 0.5371 0.3328 -0.2297 0.105 Uiso 1 1 calc R U . . .
C59 C 0.4849(3) 0.3090(3) -0.2632(15) 0.067(4) Uani 1 1 d . . . . .
H50 H 0.4875 0.2963 -0.2043 0.100 Uiso 1 1 calc R U . . .
H51 H 0.4689 0.3145 -0.2559 0.100 Uiso 1 1 calc R U . . .
H52 H 0.4877 0.3037 -0.3489 0.100 Uiso 1 1 calc R U . . .
C60 C 0.4963(4) 0.3473(3) -0.3259(14) 0.088(7) Uani 1 1 d . . . . .
H53 H 0.5065 0.3605 -0.3105 0.131 Uiso 1 1 calc R U . . .
H54 H 0.4990 0.3414 -0.4108 0.131 Uiso 1 1 calc R U . . .
H55 H 0.4802 0.3522 -0.3177 0.131 Uiso 1 1 calc R U . . .
C61 C 0.41578(15) 0.44987(14) 0.2601(9) 0.0155(19) Uani 1 1 d . . . . .
C62 C 0.41064(16) 0.44793(14) 0.3869(9) 0.019(2) Uani 1 1 d . . . . .
H17 H 0.4228 0.4462 0.4461 0.022 Uiso 1 1 calc R U . . .
C63 C 0.38750(16) 0.44856(16) 0.4282(9) 0.021(2) Uani 1 1 d . . . . .
C64 C 0.37082(15) 0.45066(15) 0.3362(9) 0.019(2) Uani 1 1 d . . . . .
H18 H 0.3552 0.4512 0.3622 0.022 Uiso 1 1 calc R U . . .
C65 C 0.37532(15) 0.45202(15) 0.2086(9) 0.0170(19) Uani 1 1 d . . . . .
C66 C 0.39913(15) 0.45178(14) 0.1738(9) 0.0164(19) Uani 1 1 d . . . . .
H19 H 0.4032 0.4530 0.0877 0.020 Uiso 1 1 calc R U . . .
C67 C 0.38213(18) 0.44674(19) 0.5665(10) 0.030(2) Uani 1 1 d . . . . .
C68 C 0.3896(2) 0.4226(2) 0.6139(11) 0.039(3) Uani 1 1 d . . . . .
H56 H 0.3862 0.4213 0.7036 0.058 Uiso 1 1 calc R U . . .
H57 H 0.3811 0.4107 0.5678 0.058 Uiso 1 1 calc R U . . .
H58 H 0.4062 0.4206 0.6003 0.058 Uiso 1 1 calc R U . . .
C69 C 0.35655(18) 0.4501(2) 0.5966(11) 0.034(3) Uani 1 1 d . . . . .
H59 H 0.3542 0.4487 0.6873 0.051 Uiso 1 1 calc R U . . .
H60 H 0.3516 0.4654 0.5685 0.051 Uiso 1 1 calc R U . . .
H61 H 0.3475 0.4382 0.5533 0.051 Uiso 1 1 calc R U . . .
C70 C 0.3962(2) 0.4648(2) 0.6381(11) 0.041(3) Uani 1 1 d . . . . .
H62 H 0.3927 0.4637 0.7279 0.062 Uiso 1 1 calc R U . . .
H63 H 0.4127 0.4620 0.6244 0.062 Uiso 1 1 calc R U . . .
H64 H 0.3921 0.4802 0.6079 0.062 Uiso 1 1 calc R U . . .
C71 C 0.35589(15) 0.45498(16) 0.1139(9) 0.0187(19) Uani 1 1 d . . . . .
C72 C 0.3433(2) 0.4779(2) 0.1413(12) 0.040(3) Uani 1 1 d . . . . .
H65 H 0.3540 0.4908 0.1304 0.060 Uiso 1 1 calc R U . . .
H66 H 0.3303 0.4797 0.0832 0.060 Uiso 1 1 calc R U . . .
H67 H 0.3375 0.4778 0.2277 0.060 Uiso 1 1 calc R U . . .
C73 C 0.33874(18) 0.43562(19) 0.1317(10) 0.030(2) Uani 1 1 d . . . . .
H68 H 0.3261 0.4373 0.0712 0.045 Uiso 1 1 calc R U . . .
H69 H 0.3465 0.4208 0.1184 0.045 Uiso 1 1 calc R U . . .
H70 H 0.3325 0.4362 0.2171 0.045 Uiso 1 1 calc R U . . .
C74 C 0.36412(18) 0.4545(2) -0.0226(10) 0.032(3) Uani 1 1 d . . . . .
H71 H 0.3753 0.4670 -0.0362 0.049 Uiso 1 1 calc R U . . .
H72 H 0.3715 0.4396 -0.0402 0.049 Uiso 1 1 calc R U . . .
H73 H 0.3509 0.4566 -0.0786 0.049 Uiso 1 1 calc R U . . .
C75 C 0.5433(3) 0.4980(5) 0.4413(18) 0.100(9) Uani 1 1 d . . . . .
H74 H 0.5598 0.4994 0.4227 0.151 Uiso 1 1 calc R U . . .
H75 H 0.5343 0.5057 0.3754 0.151 Uiso 1 1 calc R U . . .
H76 H 0.5400 0.5053 0.5223 0.151 Uiso 1 1 calc R U . . .
C76 C 0.5377(3) 0.4768(5) 0.4458(15) 0.095(8) Uani 1 1 d . . . . .
H77 H 0.5474 0.4693 0.5104 0.114 Uiso 1 1 calc R U . . .
H78 H 0.5418 0.4697 0.3642 0.114 Uiso 1 1 calc R U . . .
C77 C 0.5130(3) 0.4709(3) 0.4733(13) 0.069(5) Uani 1 1 d . . . . .
H79 H 0.5033 0.4795 0.4135 0.083 Uiso 1 1 calc R U . . .
H80 H 0.5094 0.4767 0.5582 0.083 Uiso 1 1 calc R U . . .
C78 C 0.5053(5) 0.4446(3) 0.4681(13) 0.108(10) Uani 1 1 d . . . . .
H81 H 0.5081 0.4384 0.3829 0.129 Uiso 1 1 calc R U . . .
H82 H 0.5146 0.4355 0.5279 0.129 Uiso 1 1 calc R U . . .
C79 C 0.4797(4) 0.4420(4) 0.5007(17) 0.094(6) Uani 1 1 d . . . . .
H83 H 0.4703 0.4510 0.4411 0.113 Uiso 1 1 calc R U . . .
H84 H 0.4768 0.4480 0.5862 0.113 Uiso 1 1 calc R U . . .
C80 C 0.4716(3) 0.4123(5) 0.4930(16) 0.106(8) Uani 1 1 d . . . . .
H85 H 0.4552 0.4108 0.5140 0.158 Uiso 1 1 calc R U . . .
H86 H 0.4743 0.4065 0.4080 0.158 Uiso 1 1 calc R U . . .
H87 H 0.4809 0.4034 0.5528 0.158 Uiso 1 1 calc R U . . .
C81 C 0.7095(3) 0.9745(2) 0.2502(15) 0.057(4) Uani 1 1 d . . . . .
H88 H 0.7104 0.9650 0.3259 0.085 Uiso 1 1 calc R U . . .
H89 H 0.7218 0.9862 0.2523 0.085 Uiso 1 1 calc R U . . .
H90 H 0.6945 0.9822 0.2466 0.085 Uiso 1 1 calc R U . . .
C82 C 0.7126(2) 0.9591(2) 0.1330(13) 0.045(3) Uani 1 1 d . . . . .
H91 H 0.7277 0.9512 0.1388 0.053 Uiso 1 1 calc R U . . .
H92 H 0.7004 0.9472 0.1330 0.053 Uiso 1 1 calc R U . . .
C83 C 0.7116(2) 0.9723(2) 0.0092(13) 0.047(3) Uani 1 1 d . . . . .
H93 H 0.6970 0.9812 0.0067 0.056 Uiso 1 1 calc R U . . .
H94 H 0.7245 0.9835 0.0071 0.056 Uiso 1 1 calc R U . . .
C84 C 0.7129(2) 0.9574(2) -0.1070(14) 0.049(3) Uani 1 1 d . . . . .
H95 H 0.7262 0.9469 -0.0987 0.058 Uiso 1 1 calc R U . . .
H96 H 0.6988 0.9478 -0.1111 0.058 Uiso 1 1 calc R U . . .
C85 C 0.7151(3) 0.9704(3) -0.2276(14) 0.058(4) Uani 1 1 d . . . . .
H97 H 0.7023 0.9816 -0.2339 0.070 Uiso 1 1 calc R U . . .
H98 H 0.7297 0.9793 -0.2258 0.070 Uiso 1 1 calc R U . . .
C86 C 0.7150(3) 0.9555(3) -0.3416(18) 0.079(5) Uani 1 1 d . . . . .
H99 H 0.7166 0.9651 -0.4165 0.118 Uiso 1 1 calc R U . . .
H100 H 0.7280 0.9446 -0.3375 0.118 Uiso 1 1 calc R U . . .
H101 H 0.7005 0.9469 -0.3456 0.118 Uiso 1 1 calc R U . . .
N1 N 0.47495(12) 0.47518(12) 0.1797(7) 0.0139(15) Uani 1 1 d . . . . .
N2 N 0.52211(11) 0.47449(12) 0.1277(7) 0.0125(15) Uani 1 1 d . . . . .
N3 N 0.52012(12) 0.42729(12) 0.1004(7) 0.0163(16) Uani 1 1 d . . . . .
N4 N 0.47373(12) 0.42761(12) 0.1508(7) 0.0150(15) Uani 1 1 d . . . . .
N5 N 0.50003(13) 0.53406(12) 0.1688(7) 0.0154(16) Uani 1 1 d . . . . .
O1 O 0.50183(10) 0.58281(10) 0.1918(6) 0.0192(14) Uani 1 1 d . . . . .
Ni1 Ni 0.49768(2) 0.45108(2) 0.13998(14) 0.0122(3) Uani 1 1 d . . . . .
Sb1 Sb 0.40054(2) 0.65532(2) 0.06082(8) 0.0326(2) Uani 1 1 d . . . . .
Cl1 Cl 0.39193(4) 0.62430(5) -0.0764(3) 0.0401(7) Uani 1 1 d . . . . .
Cl2 Cl 0.42331(4) 0.63028(4) 0.1856(3) 0.0381(7) Uani 1 1 d . . . . .
Cl3 Cl 0.43339(5) 0.66490(4) -0.0597(3) 0.0447(8) Uani 1 1 d . . . . .
Cl4 Cl 0.40839(5) 0.68615(5) 0.1990(3) 0.0463(8) Uani 1 1 d . . . . .
Cl5 Cl 0.37748(5) 0.67974(5) -0.0650(3) 0.0490(8) Uani 1 1 d . . . . .
Cl6 Cl 0.36761(4) 0.64514(5) 0.1833(3) 0.0392(7) Uani 1 1 d . . . . .
Cl7 Cl 0.41402(3) 0.50066(4) 0.2838(2) 0.0206(5) Uani 1 1 d . . . . .
Cl8 Cl 0.58551(3) 0.49746(4) 0.0618(2) 0.0213(5) Uani 1 1 d . . . . .
Cl9 Cl 0.1301(6) 0.3652(6) 0.052(3) 0.42(2) Uiso 0.765(18) 1 d D . P A 1
Cl10 Cl 0.0564(7) 0.3768(7) 0.079(4) 0.50(3) Uiso 0.765(18) 1 d D . P A 1
C87 C 0.0946(5) 0.3772(8) 0.062(4) 0.145(14) Uiso 0.765(18) 1 d D . P A 1
Cl11 Cl 0.0244(6) 0.3835(6) 0.082(4) 0.150(16) Uiso 0.235(18) 1 d D . P A 2
Cl12 Cl 0.0834(11) 0.3613(10) 0.064(6) 0.22(3) Uiso 0.235(18) 1 d D . P A 2
C88 C 0.0660(12) 0.405(2) 0.066(12) 0.13(4) Uiso 0.235(18) 1 d D . 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
C1 C20 1.388(12) . ?
C1 N1 1.396(11) . ?
C1 C2 1.436(12) . ?
C2 C3 1.383(12) . ?
C2 Cl7 1.716(9) . ?
C3 C21 1.419(13) . ?
C3 C4 1.433(12) . ?
C4 C5 1.379(12) . ?
C4 N1 1.391(11) . ?
C5 C6 1.392(12) . ?
C5 N5 1.396(11) . ?
C6 N2 1.379(11) . ?
C6 C7 1.417(12) . ?
C7 C8 1.366(12) . ?
C7 C27 1.451(12) . ?
C8 C9 1.422(12) . ?
C8 Cl8 1.715(8) . ?
C9 N2 1.392(11) . ?
C9 C10 1.414(12) . ?
C10 C11 1.371(13) . ?
C10 C33 1.493(12) . ?
C11 N3 1.390(11) . ?
C11 C12 1.451(12) . ?
C12 C13 1.313(14) . ?
C13 C14 1.430(13) . ?
C14 N3 1.373(12) . ?
C14 C15 1.407(13) . ?
C15 C16 1.366(13) . ?
C15 C47 1.503(12) . ?
C16 N4 1.376(12) . ?
C16 C17 1.443(13) . ?
C17 C18 1.340(14) . ?
C18 C19 1.434(12) . ?
C19 C20 1.386(13) . ?
C19 N4 1.387(12) . ?
C20 C61 1.497(11) . ?
C21 C26 1.392(13) . ?
C21 C22 1.410(13) . ?
C22 C23 1.360(13) . ?
C23 C24 1.374(14) . ?
C24 C25 1.380(13) . ?
C25 O1 1.365(11) . ?
C25 C26 1.404(12) . ?
C26 N5 1.427(11) . ?
C27 C28 1.393(13) . ?
C27 C32 1.406(12) . ?
C28 C29 1.406(13) . ?
C28 N5 1.422(11) . ?
C29 O1 1.371(11) . ?
C29 C30 1.382(13) . ?
C30 C31 1.376(14) . ?
C31 C32 1.367(13) . ?
C33 C34 1.358(14) . ?
C33 C38 1.387(13) . ?
C34 C35 1.422(13) . ?
C35 C36 1.401(15) . ?
C35 C39 1.511(16) . ?
C36 C37 1.405(15) . ?
C37 C38 1.394(13) . ?
C37 C43 1.532(14) . ?
C39 C41 1.487(19) . ?
C39 C42 1.549(17) . ?
C39 C40 1.554(19) . ?
C43 C46 1.534(15) . ?
C43 C45 1.536(13) . ?
C43 C44 1.547(13) . ?
C47 C48 1.368(14) . ?
C47 C52 1.403(14) . ?
C48 C49 1.358(14) . ?
C49 C50 1.394(16) . ?
C49 C53 1.562(16) . ?
C50 C51 1.397(15) . ?
C51 C52 1.387(13) . ?
C51 C57 1.533(15) . ?
C53 C54 1.53(2) . ?
C53 C55 1.533(19) . ?
C53 C56 1.547(16) . ?
C57 C60 1.490(19) . ?
C57 C59 1.525(17) . ?
C57 C58 1.542(17) . ?
C61 C66 1.338(13) . ?
C61 C62 1.390(14) . ?
C62 C63 1.412(13) . ?
C63 C64 1.382(14) . ?
C63 C67 1.511(14) . ?
C64 C65 1.387(14) . ?
C65 C66 1.429(12) . ?
C65 C71 1.523(13) . ?
C67 C69 1.529(14) . ?
C67 C70 1.529(16) . ?
C67 C68 1.548(16) . ?
C71 C73 1.511(13) . ?
C71 C74 1.531(14) . ?
C71 C72 1.544(15) . ?
C75 C76 1.27(3) . ?
C76 C77 1.50(2) . ?
C77 C78 1.59(3) . ?
C78 C79 1.53(3) . ?
C79 C80 1.78(3) . ?
C81 C82 1.55(2) . ?
C82 C83 1.526(19) . ?
C83 C84 1.511(19) . ?
C84 C85 1.495(19) . ?
C85 C86 1.49(2) . ?
N1 Ni1 1.966(7) . ?
N2 Ni1 1.965(7) . ?
N3 Ni1 1.941(7) . ?
N4 Ni1 1.946(7) . ?
Sb1 Cl4 2.360(3) . ?
Sb1 Cl3 2.363(3) . ?
Sb1 Cl5 2.363(3) . ?
Sb1 Cl2 2.370(3) . ?
Sb1 Cl1 2.371(3) . ?
Sb1 Cl6 2.386(3) . ?
Cl9 C87 2.18(3) . ?
Cl10 C87 2.22(3) . ?

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
C20 C1 N1 124.3(8) . . ?
C20 C1 C2 126.0(8) . . ?
N1 C1 C2 109.6(7) . . ?
C3 C2 C1 108.5(7) . . ?
C3 C2 Cl7 123.8(7) . . ?
C1 C2 Cl7 127.7(7) . . ?
C2 C3 C21 135.1(8) . . ?
C2 C3 C4 104.9(8) . . ?
C21 C3 C4 119.9(8) . . ?
C5 C4 N1 126.5(8) . . ?
C5 C4 C3 121.4(8) . . ?
N1 C4 C3 112.2(7) . . ?
C4 C5 C6 122.4(8) . . ?
C4 C5 N5 118.7(8) . . ?
C6 C5 N5 118.9(8) . . ?
N2 C6 C5 126.1(8) . . ?
N2 C6 C7 112.1(7) . . ?
C5 C6 C7 121.8(8) . . ?
C8 C7 C6 105.9(7) . . ?
C8 C7 C27 134.3(8) . . ?
C6 C7 C27 119.5(8) . . ?
C7 C8 C9 107.5(7) . . ?
C7 C8 Cl8 125.3(7) . . ?
C9 C8 Cl8 126.8(7) . . ?
N2 C9 C10 123.6(8) . . ?
N2 C9 C8 110.4(7) . . ?
C10 C9 C8 126.0(8) . . ?
C11 C10 C9 122.4(8) . . ?
C11 C10 C33 118.1(8) . . ?
C9 C10 C33 119.5(8) . . ?
C10 C11 N3 126.1(8) . . ?
C10 C11 C12 123.6(8) . . ?
N3 C11 C12 110.2(8) . . ?
C13 C12 C11 107.1(8) . . ?
C12 C13 C14 107.4(8) . . ?
N3 C14 C15 125.2(8) . . ?
N3 C14 C13 111.6(8) . . ?
C15 C14 C13 122.7(8) . . ?
C16 C15 C14 121.8(8) . . ?
C16 C15 C47 120.2(8) . . ?
C14 C15 C47 118.0(8) . . ?
C15 C16 N4 126.2(8) . . ?
C15 C16 C17 123.1(9) . . ?
N4 C16 C17 110.5(8) . . ?
C18 C17 C16 106.9(8) . . ?
C17 C18 C19 107.4(8) . . ?
C20 C19 N4 126.9(8) . . ?
C20 C19 C18 122.8(8) . . ?
N4 C19 C18 110.3(8) . . ?
C19 C20 C1 122.7(8) . . ?
C19 C20 C61 116.0(8) . . ?
C1 C20 C61 121.3(8) . . ?
C26 C21 C22 116.7(8) . . ?
C26 C21 C3 118.3(8) . . ?
C22 C21 C3 125.0(9) . . ?
C23 C22 C21 122.5(9) . . ?
C22 C23 C24 120.1(9) . . ?
C23 C24 C25 119.9(8) . . ?
O1 C25 C24 116.4(8) . . ?
O1 C25 C26 123.6(8) . . ?
C24 C25 C26 120.0(8) . . ?
C21 C26 C25 120.7(8) . . ?
C21 C26 N5 120.9(7) . . ?
C25 C26 N5 118.3(7) . . ?
C28 C27 C32 118.8(8) . . ?
C28 C27 C7 117.5(8) . . ?
C32 C27 C7 123.7(8) . . ?
C27 C28 C29 119.1(8) . . ?
C27 C28 N5 121.8(8) . . ?
C29 C28 N5 119.1(8) . . ?
O1 C29 C30 116.3(8) . . ?
O1 C29 C28 122.6(8) . . ?
C30 C29 C28 121.1(8) . . ?
C31 C30 C29 119.0(8) . . ?
C32 C31 C30 121.3(9) . . ?
C31 C32 C27 120.6(9) . . ?
C34 C33 C38 120.5(8) . . ?
C34 C33 C10 118.8(8) . . ?
C38 C33 C10 120.7(9) . . ?
C33 C34 C35 122.3(9) . . ?
C36 C35 C34 114.9(9) . . ?
C36 C35 C39 119.4(9) . . ?
C34 C35 C39 125.6(10) . . ?
C35 C36 C37 124.5(9) . . ?
C38 C37 C36 116.4(9) . . ?
C38 C37 C43 122.4(9) . . ?
C36 C37 C43 121.1(8) . . ?
C33 C38 C37 121.3(9) . . ?
C41 C39 C35 110.8(11) . . ?
C41 C39 C42 108.6(12) . . ?
C35 C39 C42 111.4(9) . . ?
C41 C39 C40 110.1(12) . . ?
C35 C39 C40 108.5(11) . . ?
C42 C39 C40 107.4(11) . . ?
C37 C43 C46 112.5(8) . . ?
C37 C43 C45 110.0(8) . . ?
C46 C43 C45 107.6(8) . . ?
C37 C43 C44 108.8(8) . . ?
C46 C43 C44 108.0(9) . . ?
C45 C43 C44 109.8(8) . . ?
C48 C47 C52 120.0(9) . . ?
C48 C47 C15 121.1(9) . . ?
C52 C47 C15 118.7(8) . . ?
C49 C48 C47 121.3(10) . . ?
C48 C49 C50 119.1(10) . . ?
C48 C49 C53 119.5(10) . . ?
C50 C49 C53 121.3(9) . . ?
C49 C50 C51 121.4(9) . . ?
C52 C51 C50 118.0(9) . . ?
C52 C51 C57 121.9(9) . . ?
C50 C51 C57 120.1(9) . . ?
C51 C52 C47 120.1(9) . . ?
C54 C53 C55 110.3(12) . . ?
C54 C53 C56 109.1(11) . . ?
C55 C53 C56 107.7(11) . . ?
C54 C53 C49 109.1(10) . . ?
C55 C53 C49 107.3(10) . . ?
C56 C53 C49 113.3(10) . . ?
C60 C57 C59 106.1(13) . . ?
C60 C57 C51 111.6(9) . . ?
C59 C57 C51 111.3(10) . . ?
C60 C57 C58 111.6(14) . . ?
C59 C57 C58 108.8(11) . . ?
C51 C57 C58 107.4(10) . . ?
C66 C61 C62 121.4(8) . . ?
C66 C61 C20 119.1(8) . . ?
C62 C61 C20 119.3(8) . . ?
C61 C62 C63 120.3(9) . . ?
C64 C63 C62 116.4(9) . . ?
C64 C63 C67 123.7(9) . . ?
C62 C63 C67 119.9(9) . . ?
C63 C64 C65 124.7(9) . . ?
C64 C65 C66 115.8(8) . . ?
C64 C65 C71 121.2(8) . . ?
C66 C65 C71 122.9(8) . . ?
C61 C66 C65 121.2(9) . . ?
C63 C67 C69 113.3(9) . . ?
C63 C67 C70 109.3(9) . . ?
C69 C67 C70 108.9(9) . . ?
C63 C67 C68 108.9(9) . . ?
C69 C67 C68 108.4(9) . . ?
C70 C67 C68 107.8(10) . . ?
C73 C71 C65 108.6(8) . . ?
C73 C71 C74 108.1(8) . . ?
C65 C71 C74 113.5(8) . . ?
C73 C71 C72 107.7(8) . . ?
C65 C71 C72 108.7(8) . . ?
C74 C71 C72 110.1(9) . . ?
C75 C76 C77 118(2) . . ?
C76 C77 C78 118.9(17) . . ?
C79 C78 C77 111.2(14) . . ?
C78 C79 C80 109.9(18) . . ?
C83 C82 C81 114.0(10) . . ?
C84 C83 C82 115.0(10) . . ?
C85 C84 C83 115.1(11) . . ?
C86 C85 C84 114.2(13) . . ?
C4 N1 C1 104.7(7) . . ?
C4 N1 Ni1 126.9(6) . . ?
C1 N1 Ni1 128.3(6) . . ?
C6 N2 C9 103.9(7) . . ?
C6 N2 Ni1 127.4(6) . . ?
C9 N2 Ni1 128.6(6) . . ?
C14 N3 C11 103.5(7) . . ?
C14 N3 Ni1 128.5(6) . . ?
C11 N3 Ni1 127.7(6) . . ?
C16 N4 C19 104.8(7) . . ?
C16 N4 Ni1 128.0(6) . . ?
C19 N4 Ni1 127.1(6) . . ?
C5 N5 C28 120.6(7) . . ?
C5 N5 C26 120.9(7) . . ?
C28 N5 C26 118.4(7) . . ?
C25 O1 C29 118.0(7) . . ?
N3 Ni1 N4 89.7(3) . . ?
N3 Ni1 N2 89.6(3) . . ?
N4 Ni1 N2 179.2(3) . . ?
N3 Ni1 N1 179.9(4) . . ?
N4 Ni1 N1 90.3(3) . . ?
N2 Ni1 N1 90.4(3) . . ?
Cl4 Sb1 Cl3 90.38(11) . . ?
Cl4 Sb1 Cl5 90.60(12) . . ?
Cl3 Sb1 Cl5 90.35(11) . . ?
Cl4 Sb1 Cl2 90.32(11) . . ?
Cl3 Sb1 Cl2 90.02(11) . . ?
Cl5 Sb1 Cl2 179.01(12) . . ?
Cl4 Sb1 Cl1 178.91(10) . . ?
Cl3 Sb1 Cl1 90.68(11) . . ?
Cl5 Sb1 Cl1 89.13(11) . . ?
Cl2 Sb1 Cl1 89.95(10) . . ?
Cl4 Sb1 Cl6 89.96(11) . . ?
Cl3 Sb1 Cl6 179.18(10) . . ?
Cl5 Sb1 Cl6 90.39(10) . . ?
Cl2 Sb1 Cl6 89.23(10) . . ?
Cl1 Sb1 Cl6 88.98(11) . . ?
Cl9 C87 Cl10 161(3) . . ?

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
C20 C1 C2 C3 -178.0(9) . . . . ?
N1 C1 C2 C3 0.9(10) . . . . ?
C20 C1 C2 Cl7 3.9(14) . . . . ?
N1 C1 C2 Cl7 -177.3(7) . . . . ?
C1 C2 C3 C21 -178.4(10) . . . . ?
Cl7 C2 C3 C21 -0.1(15) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
Cl7 C2 C3 C4 176.8(7) . . . . ?
C2 C3 C4 C5 -177.6(8) . . . . ?
C21 C3 C4 C5 0.0(13) . . . . ?
C2 C3 C4 N1 1.5(10) . . . . ?
C21 C3 C4 N1 179.1(8) . . . . ?
N1 C4 C5 C6 -1.6(14) . . . . ?
C3 C4 C5 C6 177.4(8) . . . . ?
N1 C4 C5 N5 -179.0(8) . . . . ?
C3 C4 C5 N5 0.0(13) . . . . ?
C4 C5 C6 N2 -0.9(15) . . . . ?
N5 C5 C6 N2 176.6(8) . . . . ?
C4 C5 C6 C7 -177.6(8) . . . . ?
N5 C5 C6 C7 -0.1(13) . . . . ?
N2 C6 C7 C8 -1.5(10) . . . . ?
C5 C6 C7 C8 175.7(8) . . . . ?
N2 C6 C7 C27 -175.8(8) . . . . ?
C5 C6 C7 C27 1.3(13) . . . . ?
C6 C7 C8 C9 -0.2(10) . . . . ?
C27 C7 C8 C9 172.9(10) . . . . ?
C6 C7 C8 Cl8 174.0(7) . . . . ?
C27 C7 C8 Cl8 -12.9(16) . . . . ?
C7 C8 C9 N2 1.8(10) . . . . ?
Cl8 C8 C9 N2 -172.3(7) . . . . ?
C7 C8 C9 C10 -176.1(9) . . . . ?
Cl8 C8 C9 C10 9.8(14) . . . . ?
N2 C9 C10 C11 12.3(14) . . . . ?
C8 C9 C10 C11 -170.1(9) . . . . ?
N2 C9 C10 C33 -165.4(8) . . . . ?
C8 C9 C10 C33 12.2(14) . . . . ?
C9 C10 C11 N3 -4.3(15) . . . . ?
C33 C10 C11 N3 173.4(9) . . . . ?
C9 C10 C11 C12 172.2(9) . . . . ?
C33 C10 C11 C12 -10.1(14) . . . . ?
C10 C11 C12 C13 -174.0(10) . . . . ?
N3 C11 C12 C13 2.9(12) . . . . ?
C11 C12 C13 C14 -2.8(12) . . . . ?
C12 C13 C14 N3 1.9(12) . . . . ?
C12 C13 C14 C15 -171.1(10) . . . . ?
N3 C14 C15 C16 -3.9(16) . . . . ?
C13 C14 C15 C16 168.3(10) . . . . ?
N3 C14 C15 C47 178.1(9) . . . . ?
C13 C14 C15 C47 -9.8(14) . . . . ?
C14 C15 C16 N4 1.3(16) . . . . ?
C47 C15 C16 N4 179.4(9) . . . . ?
C14 C15 C16 C17 -173.9(9) . . . . ?
C47 C15 C16 C17 4.1(15) . . . . ?
C15 C16 C17 C18 175.9(10) . . . . ?
N4 C16 C17 C18 0.1(12) . . . . ?
C16 C17 C18 C19 0.5(12) . . . . ?
C17 C18 C19 C20 176.2(9) . . . . ?
C17 C18 C19 N4 -0.9(12) . . . . ?
N4 C19 C20 C1 4.2(15) . . . . ?
C18 C19 C20 C1 -172.4(9) . . . . ?
N4 C19 C20 C61 -177.7(9) . . . . ?
C18 C19 C20 C61 5.7(13) . . . . ?
N1 C1 C20 C19 -4.1(14) . . . . ?
C2 C1 C20 C19 174.6(9) . . . . ?
N1 C1 C20 C61 177.9(8) . . . . ?
C2 C1 C20 C61 -3.4(14) . . . . ?
C2 C3 C21 C26 177.7(10) . . . . ?
C4 C3 C21 C26 1.1(13) . . . . ?
C2 C3 C21 C22 -3.5(17) . . . . ?
C4 C3 C21 C22 179.9(9) . . . . ?
C26 C21 C22 C23 -0.6(14) . . . . ?
C3 C21 C22 C23 -179.4(9) . . . . ?
C21 C22 C23 C24 -1.1(16) . . . . ?
C22 C23 C24 C25 0.1(15) . . . . ?
C23 C24 C25 O1 -178.9(9) . . . . ?
C23 C24 C25 C26 2.5(15) . . . . ?
C22 C21 C26 C25 3.2(13) . . . . ?
C3 C21 C26 C25 -177.9(8) . . . . ?
C22 C21 C26 N5 179.0(8) . . . . ?
C3 C21 C26 N5 -2.1(13) . . . . ?
O1 C25 C26 C21 177.3(8) . . . . ?
C24 C25 C26 C21 -4.2(14) . . . . ?
O1 C25 C26 N5 1.4(14) . . . . ?
C24 C25 C26 N5 179.8(8) . . . . ?
C8 C7 C27 C28 -173.7(10) . . . . ?
C6 C7 C27 C28 -1.4(12) . . . . ?
C8 C7 C27 C32 5.4(16) . . . . ?
C6 C7 C27 C32 177.8(9) . . . . ?
C32 C27 C28 C29 0.6(13) . . . . ?
C7 C27 C28 C29 179.8(8) . . . . ?
C32 C27 C28 N5 -179.0(8) . . . . ?
C7 C27 C28 N5 0.2(13) . . . . ?
C27 C28 C29 O1 -179.7(8) . . . . ?
N5 C28 C29 O1 -0.2(14) . . . . ?
C27 C28 C29 C30 -2.2(14) . . . . ?
N5 C28 C29 C30 177.4(9) . . . . ?
O1 C29 C30 C31 179.5(9) . . . . ?
C28 C29 C30 C31 1.9(15) . . . . ?
C29 C30 C31 C32 0.1(15) . . . . ?
C30 C31 C32 C27 -1.7(15) . . . . ?
C28 C27 C32 C31 1.3(14) . . . . ?
C7 C27 C32 C31 -177.8(9) . . . . ?
C11 C10 C33 C34 -107.5(10) . . . . ?
C9 C10 C33 C34 70.3(12) . . . . ?
C11 C10 C33 C38 71.2(12) . . . . ?
C9 C10 C33 C38 -111.0(10) . . . . ?
C38 C33 C34 C35 2.9(14) . . . . ?
C10 C33 C34 C35 -178.4(9) . . . . ?
C33 C34 C35 C36 -0.2(14) . . . . ?
C33 C34 C35 C39 179.0(10) . . . . ?
C34 C35 C36 C37 -1.5(15) . . . . ?
C39 C35 C36 C37 179.2(10) . . . . ?
C35 C36 C37 C38 0.6(14) . . . . ?
C35 C36 C37 C43 176.7(9) . . . . ?
C34 C33 C38 C37 -3.9(14) . . . . ?
C10 C33 C38 C37 177.4(8) . . . . ?
C36 C37 C38 C33 2.1(13) . . . . ?
C43 C37 C38 C33 -173.9(8) . . . . ?
C36 C35 C39 C41 -59.5(16) . . . . ?
C34 C35 C39 C41 121.3(13) . . . . ?
C36 C35 C39 C42 179.5(10) . . . . ?
C34 C35 C39 C42 0.3(17) . . . . ?
C36 C35 C39 C40 61.5(13) . . . . ?
C34 C35 C39 C40 -117.8(12) . . . . ?
C38 C37 C43 C46 -16.7(12) . . . . ?
C36 C37 C43 C46 167.4(9) . . . . ?
C38 C37 C43 C45 -136.7(9) . . . . ?
C36 C37 C43 C45 47.4(12) . . . . ?
C38 C37 C43 C44 102.9(10) . . . . ?
C36 C37 C43 C44 -73.0(11) . . . . ?
C16 C15 C47 C48 -72.4(13) . . . . ?
C14 C15 C47 C48 105.7(11) . . . . ?
C16 C15 C47 C52 112.0(10) . . . . ?
C14 C15 C47 C52 -69.9(12) . . . . ?
C52 C47 C48 C49 2.1(15) . . . . ?
C15 C47 C48 C49 -173.5(9) . . . . ?
C47 C48 C49 C50 -2.7(15) . . . . ?
C47 C48 C49 C53 177.9(10) . . . . ?
C48 C49 C50 C51 0.5(16) . . . . ?
C53 C49 C50 C51 179.8(10) . . . . ?
C49 C50 C51 C52 2.4(14) . . . . ?
C49 C50 C51 C57 -179.1(10) . . . . ?
C50 C51 C52 C47 -3.1(14) . . . . ?
C57 C51 C52 C47 178.5(9) . . . . ?
C48 C47 C52 C51 1.0(14) . . . . ?
C15 C47 C52 C51 176.7(8) . . . . ?
C48 C49 C53 C54 58.4(14) . . . . ?
C50 C49 C53 C54 -121.0(12) . . . . ?
C48 C49 C53 C55 -61.1(14) . . . . ?
C50 C49 C53 C55 119.5(12) . . . . ?
C48 C49 C53 C56 -179.9(11) . . . . ?
C50 C49 C53 C56 0.8(16) . . . . ?
C52 C51 C57 C60 -18.4(16) . . . . ?
C50 C51 C57 C60 163.2(13) . . . . ?
C52 C51 C57 C59 -136.7(11) . . . . ?
C50 C51 C57 C59 44.9(14) . . . . ?
C52 C51 C57 C58 104.2(12) . . . . ?
C50 C51 C57 C58 -74.2(13) . . . . ?
C19 C20 C61 C66 -90.0(10) . . . . ?
C1 C20 C61 C66 88.2(11) . . . . ?
C19 C20 C61 C62 94.0(10) . . . . ?
C1 C20 C61 C62 -87.8(11) . . . . ?
C66 C61 C62 C63 -1.7(13) . . . . ?
C20 C61 C62 C63 174.2(8) . . . . ?
C61 C62 C63 C64 1.4(13) . . . . ?
C61 C62 C63 C67 -179.2(9) . . . . ?
C62 C63 C64 C65 0.4(14) . . . . ?
C67 C63 C64 C65 -179.0(9) . . . . ?
C63 C64 C65 C66 -1.7(14) . . . . ?
C63 C64 C65 C71 -178.3(9) . . . . ?
C62 C61 C66 C65 0.3(13) . . . . ?
C20 C61 C66 C65 -175.6(8) . . . . ?
C64 C65 C66 C61 1.3(12) . . . . ?
C71 C65 C66 C61 177.9(8) . . . . ?
C64 C63 C67 C69 -6.2(14) . . . . ?
C62 C63 C67 C69 174.4(9) . . . . ?
C64 C63 C67 C70 -127.9(10) . . . . ?
C62 C63 C67 C70 52.7(13) . . . . ?
C64 C63 C67 C68 114.5(11) . . . . ?
C62 C63 C67 C68 -64.9(12) . . . . ?
C64 C65 C71 C73 -55.9(11) . . . . ?
C66 C65 C71 C73 127.8(9) . . . . ?
C64 C65 C71 C74 -176.1(9) . . . . ?
C66 C65 C71 C74 7.5(13) . . . . ?
C64 C65 C71 C72 61.1(11) . . . . ?
C66 C65 C71 C72 -115.3(10) . . . . ?
C75 C76 C77 C78 174.9(16) . . . . ?
C76 C77 C78 C79 179.1(13) . . . . ?
C77 C78 C79 C80 179.7(11) . . . . ?
C81 C82 C83 C84 -175.9(12) . . . . ?
C82 C83 C84 C85 -171.9(12) . . . . ?
C83 C84 C85 C86 -176.7(14) . . . . ?
C5 C4 N1 C1 178.1(9) . . . . ?
C3 C4 N1 C1 -1.0(10) . . . . ?
C5 C4 N1 Ni1 -1.2(13) . . . . ?
C3 C4 N1 Ni1 179.7(6) . . . . ?
C20 C1 N1 C4 179.0(8) . . . . ?
C2 C1 N1 C4 0.1(9) . . . . ?
C20 C1 N1 Ni1 -1.8(13) . . . . ?
C2 C1 N1 Ni1 179.3(6) . . . . ?
C5 C6 N2 C9 -174.5(9) . . . . ?
C7 C6 N2 C9 2.5(10) . . . . ?
C5 C6 N2 Ni1 5.8(13) . . . . ?
C7 C6 N2 Ni1 -177.1(6) . . . . ?
C10 C9 N2 C6 175.4(8) . . . . ?
C8 C9 N2 C6 -2.6(10) . . . . ?
C10 C9 N2 Ni1 -5.0(13) . . . . ?
C8 C9 N2 Ni1 177.0(6) . . . . ?
C15 C14 N3 C11 172.8(9) . . . . ?
C13 C14 N3 C11 -0.1(11) . . . . ?
C15 C14 N3 Ni1 -1.1(14) . . . . ?
C13 C14 N3 Ni1 -173.9(7) . . . . ?
C10 C11 N3 C14 175.2(10) . . . . ?
C12 C11 N3 C14 -1.7(10) . . . . ?
C10 C11 N3 Ni1 -10.8(14) . . . . ?
C12 C11 N3 Ni1 172.3(7) . . . . ?
C15 C16 N4 C19 -176.3(10) . . . . ?
C17 C16 N4 C19 -0.6(10) . . . . ?
C15 C16 N4 Ni1 6.0(14) . . . . ?
C17 C16 N4 Ni1 -178.3(7) . . . . ?
C20 C19 N4 C16 -176.1(9) . . . . ?
C18 C19 N4 C16 0.9(10) . . . . ?
C20 C19 N4 Ni1 1.7(14) . . . . ?
C18 C19 N4 Ni1 178.6(6) . . . . ?
C4 C5 N5 C28 176.5(8) . . . . ?
C6 C5 N5 C28 -1.0(12) . . . . ?
C4 C5 N5 C26 -1.0(12) . . . . ?
C6 C5 N5 C26 -178.5(8) . . . . ?
C27 C28 N5 C5 1.0(13) . . . . ?
C29 C28 N5 C5 -178.6(8) . . . . ?
C27 C28 N5 C26 178.5(8) . . . . ?
C29 C28 N5 C26 -1.0(12) . . . . ?
C21 C26 N5 C5 2.1(13) . . . . ?
C25 C26 N5 C5 178.0(8) . . . . ?
C21 C26 N5 C28 -175.5(8) . . . . ?
C25 C26 N5 C28 0.5(12) . . . . ?
C24 C25 O1 C29 178.9(8) . . . . ?
C26 C25 O1 C29 -2.6(13) . . . . ?
C30 C29 O1 C25 -175.7(8) . . . . ?
C28 C29 O1 C25 1.9(13) . . . . ?

_refine_diff_density_max         1.202
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_150822NF
_database_code_depnum_ccdc_archive 'CCDC 1469159'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        9
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C165 H150 Cl19 N10 Ni2 O5'
_chemical_formula_weight         3143.91

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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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                   72.720(9)
_cell_length_b                   13.4081(16)
_cell_length_c                   33.152(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.869(4)
_cell_angle_gamma                90
_cell_volume                     31513(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6471
_cell_measurement_theta_min      33.3
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             13032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.713
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            90402
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_h_max       83
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         6.541
_diffrn_reflns_theta_max         62.997
_diffrn_reflns_theta_full        62.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             24551
_reflns_number_gt                19294
_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)+(0.1326P)²+364.8172P] 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         24551
_refine_ls_number_parameters     2038
_refine_ls_number_restraints     1341
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2800
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.011
_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
C1 C 0.39942(7) 0.2417(4) 0.01707(16) 0.0204(11) Uani 1 1 d . . . . .
C2 C 0.40388(7) 0.3205(4) -0.00810(17) 0.0228(12) Uani 1 1 d . . . . .
C3 C 0.38716(7) 0.3591(4) -0.03108(16) 0.0213(11) Uani 1 1 d . . . . .
C4 C 0.37284(7) 0.3019(4) -0.01899(16) 0.0206(11) Uani 1 1 d . . . . .
C5 C 0.35394(8) 0.3227(4) -0.03487(16) 0.0208(11) Uani 1 1 d . . . . .
C6 C 0.33971(7) 0.2771(4) -0.01930(17) 0.0231(12) Uani 1 1 d . . . . .
C7 C 0.32074(8) 0.3073(4) -0.03292(19) 0.0292(13) Uani 1 1 d . . . . .
C8 C 0.31152(9) 0.2620(5) -0.0063(2) 0.0365(15) Uani 1 1 d . . . . .
C9 C 0.32442(8) 0.1997(5) 0.02099(19) 0.0302(13) Uani 1 1 d . . . . .
C10 C 0.32033(8) 0.1315(5) 0.0496(2) 0.0341(14) Uani 1 1 d . . . . .
C11 C 0.33274(8) 0.0568(5) 0.06582(19) 0.0310(13) Uani 1 1 d . . . . .
C12 C 0.32770(9) -0.0272(5) 0.0881(2) 0.0394(16) Uani 1 1 d . . . . .
H1 H 0.3165 -0.0350 0.0968 0.047 Uiso 1 1 calc R U . . .
C13 C 0.34206(8) -0.0925(5) 0.0942(2) 0.0353(15) Uani 1 1 d . . . . .
H2 H 0.3424 -0.1553 0.1062 0.042 Uiso 1 1 calc R U . . .
C14 C 0.35678(8) -0.0462(4) 0.07838(18) 0.0268(12) Uani 1 1 d . . . . .
C15 C 0.37477(8) -0.0856(4) 0.08298(17) 0.0239(12) Uani 1 1 d . . . . .
C16 C 0.38932(8) -0.0329(4) 0.07377(17) 0.0248(12) Uani 1 1 d . . . . .
C17 C 0.40887(8) -0.0593(5) 0.08780(19) 0.0309(13) Uani 1 1 d . . . . .
H3 H 0.4135 -0.1197 0.0997 0.037 Uiso 1 1 calc R U . . .
C18 C 0.41918(8) 0.0179(5) 0.08069(18) 0.0315(14) Uani 1 1 d . . . . .
H4 H 0.4323 0.0225 0.0879 0.038 Uiso 1 1 calc R U . . .
C19 C 0.40641(7) 0.0926(4) 0.05991(17) 0.0247(12) Uani 1 1 d . . . . .
C20 C 0.41216(7) 0.1799(4) 0.04393(16) 0.0216(11) Uani 1 1 d . . . . .
C21 C 0.38199(8) 0.4450(4) -0.05757(16) 0.0239(12) Uani 1 1 d . . . . .
C22 C 0.39534(9) 0.5145(5) -0.06588(17) 0.0292(13) Uani 1 1 d . . . . .
H5 H 0.4081 0.4991 -0.0587 0.035 Uiso 1 1 calc R U . . .
C23 C 0.38962(9) 0.6048(5) -0.08461(18) 0.0341(14) Uani 1 1 d . . . . .
H6 H 0.3984 0.6485 -0.0913 0.041 Uiso 1 1 calc R U . . .
C24 C 0.37062(9) 0.6296(5) -0.09338(18) 0.0334(14) Uani 1 1 d . . . . .
H7 H 0.3668 0.6921 -0.1043 0.040 Uiso 1 1 calc R U . . .
C25 C 0.35743(9) 0.5640(5) -0.08631(18) 0.0309(13) Uani 1 1 d . . . . .
H8 H 0.3448 0.5826 -0.0919 0.037 Uiso 1 1 calc R U . . .
C26 C 0.36271(8) 0.4684(4) -0.07067(16) 0.0252(12) Uani 1 1 d . . . . .
C27 C 0.32993(8) 0.4059(4) -0.08738(17) 0.0264(12) Uani 1 1 d . . . . .
C28 C 0.32536(9) 0.4481(5) -0.12643(18) 0.0310(13) Uani 1 1 d . . . . .
H9 H 0.3349 0.4692 -0.1389 0.037 Uiso 1 1 calc R U . . .
C29 C 0.30693(9) 0.4592(5) -0.14709(19) 0.0354(15) Uani 1 1 d . . . . .
H10 H 0.3041 0.4901 -0.1728 0.043 Uiso 1 1 calc R U . . .
C30 C 0.29241(9) 0.4243(5) -0.1297(2) 0.0419(16) Uani 1 1 d . . . . .
H11 H 0.2799 0.4334 -0.1435 0.050 Uiso 1 1 calc R U . . .
C31 C 0.29653(9) 0.3768(5) -0.0924(2) 0.0384(15) Uani 1 1 d . . . . .
H12 H 0.2867 0.3514 -0.0816 0.046 Uiso 1 1 calc R U . . .
C32 C 0.31523(8) 0.3653(4) -0.06996(18) 0.0282(13) Uani 1 1 d . . . . .
C33 C 0.30105(9) 0.1270(5) 0.0596(2) 0.0369(15) Uani 1 1 d . . . . .
C34 C 0.28721(8) 0.0648(5) 0.0363(2) 0.0365(15) Uani 1 1 d . . . . .
H13 H 0.2903 0.0245 0.0159 0.044 Uiso 1 1 calc R U . . .
C35 C 0.26906(9) 0.0619(5) 0.0429(2) 0.0378(15) Uani 1 1 d . . . . .
C36 C 0.26535(9) 0.1220(5) 0.0747(2) 0.0375(16) Uani 1 1 d . . . . .
H14 H 0.2533 0.1213 0.0797 0.045 Uiso 1 1 calc R U . . .
C37 C 0.27881(9) 0.1825(5) 0.0992(2) 0.0365(15) Uani 1 1 d . . . . .
C38 C 0.29692(9) 0.1839(5) 0.0909(2) 0.0378(15) Uani 1 1 d . . . . .
H15 H 0.3062 0.2239 0.1068 0.045 Uiso 1 1 calc R U . . .
C39 C 0.25367(9) 0.0023(6) 0.0138(2) 0.0411(16) Uani 1 1 d . . . . .
C40 C 0.26120(10) -0.0958(6) -0.0005(2) 0.0476(18) Uani 1 1 d . . . . .
H40 H 0.2717 -0.0817 -0.0128 0.071 Uiso 1 1 calc R U . . .
H41 H 0.2652 -0.1393 0.0228 0.071 Uiso 1 1 calc R U . . .
H42 H 0.2514 -0.1276 -0.0206 0.071 Uiso 1 1 calc R U . . .
C41 C 0.24655(10) 0.0660(7) -0.0250(2) 0.057(2) Uani 1 1 d . . . . .
H43 H 0.2569 0.0822 -0.0373 0.085 Uiso 1 1 calc R U . . .
H44 H 0.2372 0.0293 -0.0444 0.085 Uiso 1 1 calc R U . . .
H45 H 0.2410 0.1263 -0.0174 0.085 Uiso 1 1 calc R U . . .
C42 C 0.23699(9) -0.0228(6) 0.0331(2) 0.0478(18) Uani 1 1 d . . . . .
H46 H 0.2278 -0.0600 0.0136 0.072 Uiso 1 1 calc R U . . .
H47 H 0.2413 -0.0618 0.0576 0.072 Uiso 1 1 calc R U . . .
H48 H 0.2314 0.0378 0.0401 0.072 Uiso 1 1 calc R U . . .
C43 C 0.27489(9) 0.2455(6) 0.1351(2) 0.0418(16) Uani 1 1 d . . . . .
C44 C 0.28145(11) 0.3526(6) 0.1317(3) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.2946 0.3528 0.1308 0.080 Uiso 1 1 calc R U . . .
H50 H 0.2742 0.3824 0.1069 0.080 Uiso 1 1 calc R U . . .
H51 H 0.2798 0.3901 0.1553 0.080 Uiso 1 1 calc R U . . .
C45 C 0.28610(14) 0.2016(8) 0.1769(3) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.2993 0.2005 0.1770 0.106 Uiso 1 1 calc R U . . .
H53 H 0.2841 0.2423 0.1993 0.106 Uiso 1 1 calc R U . . .
H54 H 0.2818 0.1349 0.1801 0.106 Uiso 1 1 calc R U . . .
C46 C 0.25412(11) 0.2456(7) 0.1366(3) 0.062(2) Uani 1 1 d . . . . .
H55 H 0.2500 0.1782 0.1388 0.093 Uiso 1 1 calc R U . . .
H56 H 0.2524 0.2832 0.1602 0.093 Uiso 1 1 calc R U . . .
H57 H 0.2469 0.2754 0.1118 0.093 Uiso 1 1 calc R U . . .
C47 C 0.37883(8) -0.1866(4) 0.10275(18) 0.0247(12) Uani 1 1 d . U . . .
C48 C 0.38086(8) -0.2686(4) 0.07888(17) 0.0257(12) Uani 1 1 d . U . . .
H16 H 0.3795 -0.2606 0.0505 0.031 Uiso 1 1 calc R U . . .
C49 C 0.38492(8) -0.3626(4) 0.09615(18) 0.0264(12) Uani 1 1 d . U . . .
C50 C 0.38667(9) -0.3719(5) 0.13882(18) 0.0319(14) Uani 1 1 d . U . . .
H17 H 0.3892 -0.4346 0.1508 0.038 Uiso 1 1 calc R U . . .
C51 C 0.38486(11) -0.2919(5) 0.1639(2) 0.0409(16) Uani 1 1 d . U . . .
C52 C 0.38082(9) -0.1986(5) 0.14510(19) 0.0344(14) Uani 1 1 d . U . . .
H18 H 0.3794 -0.1436 0.1613 0.041 Uiso 1 1 calc R U . . .
C53 C 0.38658(8) -0.4503(5) 0.06821(18) 0.0302(13) Uani 1 1 d . . . . .
C54 C 0.40322(10) -0.4312(5) 0.0473(2) 0.0422(16) Uani 1 1 d . . . . .
H58 H 0.4044 -0.4863 0.0295 0.063 Uiso 1 1 calc R U . . .
H59 H 0.4009 -0.3711 0.0312 0.063 Uiso 1 1 calc R U . . .
H60 H 0.4147 -0.4244 0.0681 0.063 Uiso 1 1 calc R U . . .
C55 C 0.36832(9) -0.4606(5) 0.0347(2) 0.0374(15) Uani 1 1 d . . . . .
H61 H 0.3694 -0.5161 0.0171 0.056 Uiso 1 1 calc R U . . .
H62 H 0.3579 -0.4715 0.0475 0.056 Uiso 1 1 calc R U . . .
H63 H 0.3662 -0.4007 0.0185 0.056 Uiso 1 1 calc R U . . .
C56 C 0.38981(10) -0.5506(5) 0.0910(2) 0.0386(15) Uani 1 1 d . . . . .
H64 H 0.3907 -0.6026 0.0717 0.058 Uiso 1 1 calc R U . . .
H65 H 0.4013 -0.5476 0.1119 0.058 Uiso 1 1 calc R U . . .
H66 H 0.3794 -0.5642 0.1037 0.058 Uiso 1 1 calc R U . . .
C57 C 0.38641(17) -0.3020(6) 0.2106(2) 0.072(3) Uani 1 1 d . U . . .
C58 C 0.3667(2) -0.2707(9) 0.2199(3) 0.100(4) Uani 1 1 d . U . . .
H67 H 0.3638 -0.2032 0.2111 0.150 Uiso 1 1 calc R U . . .
H68 H 0.3570 -0.3142 0.2053 0.150 Uiso 1 1 calc R U . . .
H69 H 0.3673 -0.2758 0.2491 0.150 Uiso 1 1 calc R U . . .
C59 C 0.3902(2) -0.4076(7) 0.2249(3) 0.113(5) Uani 1 1 d . U . . .
H70 H 0.3805 -0.4502 0.2097 0.170 Uiso 1 1 calc R U . . .
H71 H 0.4022 -0.4284 0.2204 0.170 Uiso 1 1 calc R U . . .
H72 H 0.3903 -0.4119 0.2539 0.170 Uiso 1 1 calc R U . . .
C60 C 0.4013(2) -0.2312(8) 0.2336(3) 0.113(5) Uani 1 1 d . U . . .
H73 H 0.3984 -0.1645 0.2236 0.170 Uiso 1 1 calc R U . . .
H74 H 0.4015 -0.2338 0.2627 0.170 Uiso 1 1 calc R U . . .
H75 H 0.4134 -0.2503 0.2292 0.170 Uiso 1 1 calc R U . . .
C61 C 0.43253(7) 0.2066(4) 0.05690(17) 0.0248(12) Uani 1 1 d . . . . .
C62 C 0.44641(8) 0.1532(5) 0.04341(19) 0.0290(13) Uani 1 1 d . . . . .
H19 H 0.4429 0.0995 0.0256 0.035 Uiso 1 1 calc R U . . .
C63 C 0.46526(8) 0.1783(5) 0.05597(19) 0.0324(14) Uani 1 1 d . . . . .
C64 C 0.46992(8) 0.2608(5) 0.0823(2) 0.0347(15) Uani 1 1 d . . . . .
H20 H 0.4825 0.2791 0.0906 0.042 Uiso 1 1 calc R U . . .
C65 C 0.45643(8) 0.3165(5) 0.09634(19) 0.0336(14) Uani 1 1 d . . . . .
C66 C 0.43766(8) 0.2874(5) 0.08347(18) 0.0295(13) Uani 1 1 d . . . . .
H21 H 0.4284 0.3225 0.0928 0.035 Uiso 1 1 calc R U . . .
C67 C 0.48020(9) 0.1142(6) 0.0418(2) 0.0415(16) Uani 1 1 d . . . . .
C68 C 0.47503(9) 0.0999(6) -0.0045(2) 0.0453(17) Uani 1 1 d . . . . .
H76 H 0.4746 0.1635 -0.0180 0.068 Uiso 1 1 calc R U . . .
H77 H 0.4843 0.0584 -0.0128 0.068 Uiso 1 1 calc R U . . .
H78 H 0.4629 0.0686 -0.0123 0.068 Uiso 1 1 calc R U . . .
C69 C 0.48086(11) 0.0128(6) 0.0634(3) 0.059(2) Uani 1 1 d . . . . .
H79 H 0.4842 0.0222 0.0928 0.089 Uiso 1 1 calc R U . . .
H80 H 0.4687 -0.0185 0.0557 0.089 Uiso 1 1 calc R U . . .
H81 H 0.4901 -0.0287 0.0551 0.089 Uiso 1 1 calc R U . . .
C70 C 0.49988(9) 0.1611(7) 0.0538(3) 0.052(2) Uani 1 1 d . . . . .
H82 H 0.5033 0.1705 0.0832 0.078 Uiso 1 1 calc R U . . .
H83 H 0.5089 0.1177 0.0455 0.078 Uiso 1 1 calc R U . . .
H84 H 0.4998 0.2243 0.0402 0.078 Uiso 1 1 calc R U . . .
C71 C 0.46191(9) 0.4103(6) 0.1226(2) 0.0489(19) Uani 1 1 d . . . . .
C72 C 0.44787(11) 0.4332(7) 0.1494(3) 0.061(2) Uani 1 1 d . . . . .
H85 H 0.4355 0.4397 0.1321 0.091 Uiso 1 1 calc R U . . .
H86 H 0.4480 0.3798 0.1687 0.091 Uiso 1 1 calc R U . . .
H87 H 0.4514 0.4943 0.1642 0.091 Uiso 1 1 calc R U . . .
C73 C 0.46223(14) 0.4992(6) 0.0932(3) 0.069(3) Uani 1 1 d . . . . .
H88 H 0.4501 0.5057 0.0747 0.103 Uiso 1 1 calc R U . . .
H89 H 0.4651 0.5592 0.1092 0.103 Uiso 1 1 calc R U . . .
H90 H 0.4717 0.4879 0.0776 0.103 Uiso 1 1 calc R U . . .
C74 C 0.48124(12) 0.4008(8) 0.1518(3) 0.077(3) Uani 1 1 d . . . . .
H91 H 0.4905 0.3863 0.1361 0.116 Uiso 1 1 calc R U . . .
H92 H 0.4844 0.4623 0.1665 0.116 Uiso 1 1 calc R U . . .
H93 H 0.4810 0.3478 0.1711 0.116 Uiso 1 1 calc R U . . .
C75 C 0.40113(7) 0.2557(4) -0.12082(16) 0.0227(12) Uani 1 1 d . . . . .
C76 C 0.40664(7) 0.1773(4) -0.09217(18) 0.0257(12) Uani 1 1 d . . . . .
C77 C 0.39075(8) 0.1351(4) -0.08350(16) 0.0246(12) Uani 1 1 d . . . . .
C78 C 0.37548(7) 0.1892(4) -0.10881(16) 0.0200(11) Uani 1 1 d . . . . .
C79 C 0.35686(7) 0.1627(4) -0.11064(16) 0.0208(11) Uani 1 1 d . . . . .
C80 C 0.34232(7) 0.2048(4) -0.13915(16) 0.0219(12) Uani 1 1 d . . . . .
C81 C 0.32355(8) 0.1684(4) -0.14404(18) 0.0248(12) Uani 1 1 d . . . . .
C82 C 0.31376(7) 0.2115(4) -0.17994(18) 0.0255(12) Uani 1 1 d . . . . .
C83 C 0.32613(7) 0.2766(4) -0.19559(16) 0.0227(12) Uani 1 1 d . . . . .
C84 C 0.32137(8) 0.3419(4) -0.22891(18) 0.0261(12) Uani 1 1 d . . . . .
C85 C 0.33260(8) 0.4222(4) -0.23353(17) 0.0275(13) Uani 1 1 d . . . . .
C86 C 0.32679(9) 0.5024(5) -0.26234(19) 0.0352(14) Uani 1 1 d . . . . .
H22 H 0.3158 0.5048 -0.2831 0.042 Uiso 1 1 calc R U . . .
C87 C 0.34009(10) 0.5730(5) -0.25364(19) 0.0372(15) Uani 1 1 d . . . . .
H23 H 0.3398 0.6349 -0.2664 0.045 Uiso 1 1 calc R U . . .
C88 C 0.35502(10) 0.5360(5) -0.22083(18) 0.0343(14) Uani 1 1 d . . . . .
C89 C 0.37202(10) 0.5832(5) -0.20719(17) 0.0343(15) Uani 1 1 d . . . . .
C90 C 0.38753(9) 0.5339(5) -0.18366(17) 0.0321(14) Uani 1 1 d . . . . .
C91 C 0.40646(10) 0.5697(5) -0.17761(19) 0.0402(17) Uani 1 1 d . . . . .
H24 H 0.4102 0.6333 -0.1836 0.048 Uiso 1 1 calc R U . . .
C92 C 0.41782(10) 0.4938(5) -0.16159(19) 0.0407(17) Uani 1 1 d . . . . .
H25 H 0.4309 0.4943 -0.1559 0.049 Uiso 1 1 calc R U . . .
C93 C 0.40613(8) 0.4114(5) -0.15474(17) 0.0283(13) Uani 1 1 d . . . . .
C94 C 0.41309(8) 0.3247(5) -0.13498(17) 0.0282(13) Uani 1 1 d . . . . .
C95 C 0.38679(8) 0.0482(4) -0.06081(17) 0.0271(12) Uani 1 1 d . . . . .
C96 C 0.40073(9) -0.0135(5) -0.03756(18) 0.0318(14) Uani 1 1 d . . . . .
H26 H 0.4132 0.0084 -0.0314 0.038 Uiso 1 1 calc R U . . .
C97 C 0.39666(9) -0.1051(5) -0.02354(19) 0.0376(15) Uani 1 1 d . . . . .
H27 H 0.4061 -0.1441 -0.0075 0.045 Uiso 1 1 calc R U . . .
C98 C 0.37824(10) -0.1388(5) -0.03361(19) 0.0368(15) Uani 1 1 d . . . . .
H28 H 0.3754 -0.2027 -0.0260 0.044 Uiso 1 1 calc R U . . .
C99 C 0.36409(9) -0.0786(5) -0.05475(18) 0.0320(14) Uani 1 1 d . . . . .
H29 H 0.3518 -0.1030 -0.0618 0.038 Uiso 1 1 calc R U . . .
C100 C 0.36778(8) 0.0189(4) -0.06587(16) 0.0266(12) Uani 1 1 d . . . . .
C101 C 0.31918(8) 0.1062(4) -0.11206(17) 0.0251(12) Uani 1 1 d . . . . .
C102 C 0.33425(8) 0.0690(4) -0.08185(17) 0.0255(12) Uani 1 1 d . . . . .
C103 C 0.33028(9) 0.0204(5) -0.04673(18) 0.0315(14) Uani 1 1 d . . . . .
H30 H 0.3402 0.0019 -0.0251 0.038 Uiso 1 1 calc R U . . .
C104 C 0.31242(9) 0.0006(5) -0.0441(2) 0.0382(15) Uani 1 1 d . . . . .
H31 H 0.3101 -0.0349 -0.0217 0.046 Uiso 1 1 calc R U . . .
C105 C 0.29742(9) 0.0331(5) -0.0749(2) 0.0404(16) Uani 1 1 d . . . . .
H32 H 0.2851 0.0186 -0.0732 0.048 Uiso 1 1 calc R U . . .
C106 C 0.30070(8) 0.0865(5) -0.10784(19) 0.0330(14) Uani 1 1 d . . . . .
H33 H 0.2905 0.1102 -0.1277 0.040 Uiso 1 1 calc R U . . .
C107 C 0.30280(8) 0.3306(5) -0.25946(18) 0.0302(13) Uani 1 1 d . . . . .
C108 C 0.28810(8) 0.3963(5) -0.25934(18) 0.0306(13) Uani 1 1 d . . . . .
H34 H 0.2901 0.4510 -0.2416 0.037 Uiso 1 1 calc R U . . .
C109 C 0.27041(8) 0.3818(5) -0.28523(19) 0.0342(14) Uani 1 1 d . . . . .
C110 C 0.26826(9) 0.3004(6) -0.31180(19) 0.0423(17) Uani 1 1 d . . . . .
H35 H 0.2565 0.2895 -0.3291 0.051 Uiso 1 1 calc R U . . .
C111 C 0.28274(10) 0.2343(6) -0.3140(2) 0.0440(17) Uani 1 1 d . . . . .
C112 C 0.30030(9) 0.2513(5) -0.2873(2) 0.0369(15) Uani 1 1 d . . . . .
H36 H 0.3104 0.2092 -0.2881 0.044 Uiso 1 1 calc R U . . .
C113 C 0.25357(9) 0.4487(6) -0.2816(2) 0.0429(17) Uani 1 1 d . . . . .
C114 C 0.25940(10) 0.5479(6) -0.2611(2) 0.0510(19) Uani 1 1 d . . . . .
H94 H 0.2673 0.5369 -0.2342 0.077 Uiso 1 1 calc R U . . .
H95 H 0.2662 0.5855 -0.2777 0.077 Uiso 1 1 calc R U . . .
H96 H 0.2484 0.5843 -0.2584 0.077 Uiso 1 1 calc R U . . .
C115 C 0.24211(12) 0.3908(7) -0.2553(3) 0.067(2) Uani 1 1 d . . . . .
H97 H 0.2383 0.3275 -0.2681 0.101 Uiso 1 1 calc R U . . .
H98 H 0.2498 0.3802 -0.2280 0.101 Uiso 1 1 calc R U . . .
H99 H 0.2311 0.4285 -0.2534 0.101 Uiso 1 1 calc R U . . .
C116 C 0.24088(12) 0.4672(7) -0.3246(3) 0.073(3) Uani 1 1 d . . . . .
H100 H 0.2371 0.4045 -0.3379 0.109 Uiso 1 1 calc R U . . .
H101 H 0.2299 0.5038 -0.3218 0.109 Uiso 1 1 calc R U . . .
H102 H 0.2477 0.5050 -0.3411 0.109 Uiso 1 1 calc R U . . .
C117 C 0.27963(11) 0.1450(7) -0.3440(3) 0.059(2) Uani 1 1 d . . . . .
C118 C 0.26236(12) 0.0866(7) -0.3391(3) 0.063(2) Uani 1 1 d . . . . .
H103 H 0.2644 0.0601 -0.3116 0.095 Uiso 1 1 calc R U . . .
H104 H 0.2516 0.1300 -0.3440 0.095 Uiso 1 1 calc R U . . .
H105 H 0.2601 0.0329 -0.3588 0.095 Uiso 1 1 calc R U . . .
C119 C 0.2761(2) 0.1863(10) -0.3878(3) 0.130(6) Uani 1 1 d . . . . .
H106 H 0.2869 0.2234 -0.3913 0.196 Uiso 1 1 calc R U . . .
H107 H 0.2738 0.1323 -0.4073 0.196 Uiso 1 1 calc R U . . .
H108 H 0.2653 0.2294 -0.3925 0.196 Uiso 1 1 calc R U . . .
C120 C 0.29653(13) 0.0741(8) -0.3370(4) 0.092(4) Uani 1 1 d . . . . .
H109 H 0.3076 0.1102 -0.3400 0.138 Uiso 1 1 calc R U . . .
H110 H 0.2986 0.0466 -0.3096 0.138 Uiso 1 1 calc R U . . .
H111 H 0.2941 0.0212 -0.3570 0.138 Uiso 1 1 calc R U . . .
C135 C 0.43351(8) 0.3031(5) -0.12881(18) 0.0334(13) Uani 1 1 d . U . . .
C136 C 0.43945(9) 0.2296(6) -0.1520(2) 0.0439(16) Uani 1 1 d . U . . .
H37 H 0.4305 0.1959 -0.1717 0.053 Uiso 1 1 calc R U . . .
C137 C 0.45849(10) 0.2039(7) -0.1469(3) 0.0563(18) Uani 1 1 d . U . . .
C138 C 0.47132(10) 0.2574(6) -0.1174(2) 0.0506(17) Uani 1 1 d . U . . .
H38 H 0.4841 0.2419 -0.1134 0.061 Uiso 1 1 calc R U . . .
C139 C 0.46606(8) 0.3330(5) -0.09353(19) 0.0367(14) Uani 1 1 d . U . . .
C140 C 0.44704(8) 0.3565(5) -0.09999(19) 0.0327(13) Uani 1 1 d . U . . .
H39 H 0.4432 0.4081 -0.0850 0.039 Uiso 1 1 calc R U . . .
C141 C 0.46494(13) 0.1183(9) -0.1706(3) 0.083(2) Uani 1 1 d . U . . .
C142 C 0.46779(19) 0.0258(11) -0.1416(5) 0.122(5) Uani 1 1 d . U . . .
H112 H 0.4767 0.0417 -0.1163 0.184 Uiso 1 1 calc R U . . .
H113 H 0.4559 0.0074 -0.1355 0.184 Uiso 1 1 calc R U . . .
H114 H 0.4725 -0.0288 -0.1550 0.184 Uiso 1 1 calc R U . . .
C143 C 0.45098(14) 0.0930(10) -0.2103(3) 0.097(4) Uani 1 1 d . U . . .
H115 H 0.4558 0.0388 -0.2238 0.146 Uiso 1 1 calc R U . . .
H116 H 0.4392 0.0739 -0.2041 0.146 Uiso 1 1 calc R U . . .
H117 H 0.4491 0.1502 -0.2282 0.146 Uiso 1 1 calc R U . . .
C144 C 0.48395(17) 0.1422(12) -0.1815(5) 0.128(5) Uani 1 1 d . U . . .
H118 H 0.4931 0.1586 -0.1567 0.192 Uiso 1 1 calc R U . . .
H119 H 0.4882 0.0851 -0.1944 0.192 Uiso 1 1 calc R U . . .
H120 H 0.4824 0.1977 -0.2002 0.192 Uiso 1 1 calc R U . . .
C145 C 0.48063(9) 0.3945(6) -0.0626(2) 0.0395(16) Uani 1 1 d . . . . .
C146 C 0.48249(10) 0.4964(6) -0.0829(3) 0.056(2) Uani 1 1 d . . . . .
H121 H 0.4866 0.4866 -0.1081 0.084 Uiso 1 1 calc R U . . .
H122 H 0.4705 0.5294 -0.0889 0.084 Uiso 1 1 calc R U . . .
H123 H 0.4915 0.5368 -0.0643 0.084 Uiso 1 1 calc R U . . .
C147 C 0.50034(9) 0.3436(6) -0.0526(2) 0.052(2) Uani 1 1 d . . . . .
H124 H 0.5047 0.3348 -0.0777 0.078 Uiso 1 1 calc R U . . .
H125 H 0.5091 0.3848 -0.0338 0.078 Uiso 1 1 calc R U . . .
H126 H 0.4994 0.2798 -0.0400 0.078 Uiso 1 1 calc R U . . .
C148 C 0.47398(9) 0.4079(6) -0.0222(2) 0.0450(17) Uani 1 1 d . . . . .
H127 H 0.4831 0.4463 -0.0030 0.068 Uiso 1 1 calc R U . . .
H128 H 0.4621 0.4420 -0.0277 0.068 Uiso 1 1 calc R U . . .
H129 H 0.4726 0.3437 -0.0104 0.068 Uiso 1 1 calc R U . . .
C149 C 0.17776(12) 0.8141(8) -0.0135(3) 0.070(3) Uani 1 1 d . . . . .
N1 N 0.37986(6) 0.2309(3) 0.00971(13) 0.0198(9) Uani 1 1 d . . . . .
N2 N 0.34228(6) 0.2095(3) 0.01241(14) 0.0232(10) Uani 1 1 d . . . . .
N3 N 0.35115(6) 0.0451(3) 0.06079(14) 0.0235(10) Uani 1 1 d . . . . .
N4 N 0.38798(6) 0.0616(3) 0.05629(13) 0.0204(9) Uani 1 1 d . . . . .
N5 N 0.34888(6) 0.3982(3) -0.06471(14) 0.0229(10) Uani 1 1 d . . . . .
N6 N 0.38164(6) 0.2624(3) -0.13140(13) 0.0209(10) Uani 1 1 d . . . . .
N7 N 0.34381(6) 0.2727(3) -0.16917(14) 0.0213(10) Uani 1 1 d . . . . .
N8 N 0.35026(7) 0.4427(4) -0.20831(14) 0.0270(11) Uani 1 1 d . . . . .
N9 N 0.38737(6) 0.4380(3) -0.16851(13) 0.0241(10) Uani 1 1 d . . . . .
N10 N 0.35305(6) 0.0855(4) -0.08549(14) 0.0243(10) Uani 1 1 d . . . . .
Ni1 Ni 0.36538(2) 0.13672(7) 0.03513(3) 0.0195(2) Uani 1 1 d . . . . .
Ni2 Ni 0.36580(2) 0.35436(7) -0.16959(3) 0.0201(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42599(2) 0.35873(11) -0.01122(4) 0.0295(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28768(2) 0.27533(16) -0.00824(7) 0.0620(6) Uani 1 1 d . . . . .
Cl3 Cl 0.42938(2) 0.14032(12) -0.07020(5) 0.0379(4) Uani 1 1 d . . . . .
Cl4 Cl 0.28996(2) 0.19323(12) -0.20043(5) 0.0373(4) Uani 1 1 d . . . . .
Cl5 Cl 0.19875(3) 0.7530(2) -0.01626(11) 0.0901(9) Uani 1 1 d . . . . .
Cl6 Cl 0.18291(3) 0.92024(19) 0.01957(10) 0.0855(8) Uani 1 1 d . . . . .
Cl7 Cl 0.16301(3) 0.73397(17) 0.00580(8) 0.0679(6) Uani 1 1 d . . . . .
C121 C 0.3793(2) 0.6794(16) -0.2226(6) 0.019(4) Uani 0.406(4) 1 d . U P A 1
C122 C 0.3793(5) 0.694(3) -0.2651(9) 0.024(5) Uani 0.406(4) 1 d . U P A 1
H130 H 0.3759 0.6414 -0.2837 0.029 Uiso 0.406(4) 1 calc R U P A 1
C123 C 0.3845(4) 0.789(3) -0.2794(11) 0.021(5) Uani 0.406(4) 1 d . U P A 1
C124 C 0.38700(19) 0.8642(10) -0.2509(4) 0.023(3) Uani 0.406(4) 1 d . U P A 1
H131 H 0.3894 0.9276 -0.2599 0.027 Uiso 0.406(4) 1 calc R U P A 1
C125 C 0.38636(19) 0.8539(9) -0.2090(4) 0.020(3) Uani 0.406(4) 1 d . U P A 1
C126 C 0.38202(18) 0.7586(10) -0.1959(4) 0.020(3) Uani 0.406(4) 1 d . U P A 1
H132 H 0.3810 0.7494 -0.1687 0.024 Uiso 0.406(4) 1 calc R U P A 1
C127 C 0.3857(2) 0.7977(12) -0.3230(6) 0.027(4) Uiso 0.406(4) 1 d . . P A 1
C130 C 0.3903(3) 0.9068(14) -0.3325(6) 0.048(4) Uiso 0.406(4) 1 d . . P A 1
H133 H 0.3911 0.9121 -0.3609 0.072 Uiso 0.406(4) 1 calc R U P A 1
H134 H 0.3804 0.9499 -0.3276 0.072 Uiso 0.406(4) 1 calc R U P A 1
H135 H 0.4021 0.9261 -0.3149 0.072 Uiso 0.406(4) 1 calc R U P A 1
C128 C 0.4016(3) 0.7302(14) -0.3299(6) 0.040(4) Uiso 0.406(4) 1 d . . P A 1
H136 H 0.4026 0.7349 -0.3582 0.059 Uiso 0.406(4) 1 calc R U P A 1
H137 H 0.4132 0.7506 -0.3121 0.059 Uiso 0.406(4) 1 calc R U P A 1
H138 H 0.3989 0.6625 -0.3237 0.059 Uiso 0.406(4) 1 calc R U P A 1
C129 C 0.3683(2) 0.7634(13) -0.3531(5) 0.036(4) Uiso 0.406(4) 1 d . . P A 1
H139 H 0.3700 0.7708 -0.3808 0.055 Uiso 0.406(4) 1 calc R U P A 1
H140 H 0.3659 0.6946 -0.3480 0.055 Uiso 0.406(4) 1 calc R U P A 1
H141 H 0.3577 0.8029 -0.3497 0.055 Uiso 0.406(4) 1 calc R U P A 1
C233 C 0.3907(2) 0.8152(11) -0.3100(5) 0.047(4) Uiso 0.594(4) 1 d . . P A 2
C234 C 0.4011(3) 0.9174(14) -0.3039(6) 0.080(5) Uiso 0.594(4) 1 d . . P A 2
H142 H 0.3923 0.9693 -0.3020 0.121 Uiso 0.594(4) 1 calc R U P A 2
H143 H 0.4108 0.9158 -0.2789 0.121 Uiso 0.594(4) 1 calc R U P A 2
H144 H 0.4067 0.9302 -0.3270 0.121 Uiso 0.594(4) 1 calc R U P A 2
C235 C 0.3755(3) 0.8203(15) -0.3504(6) 0.082(5) Uiso 0.594(4) 1 d . . P A 2
H145 H 0.3664 0.8702 -0.3479 0.123 Uiso 0.594(4) 1 calc R U P A 2
H146 H 0.3813 0.8373 -0.3729 0.123 Uiso 0.594(4) 1 calc R U P A 2
H147 H 0.3694 0.7567 -0.3557 0.123 Uiso 0.594(4) 1 calc R U P A 2
C236 C 0.4056(2) 0.7364(12) -0.3128(5) 0.057(4) Uiso 0.594(4) 1 d . . P A 2
H148 H 0.4149 0.7347 -0.2872 0.086 Uiso 0.594(4) 1 calc R U P A 2
H149 H 0.3997 0.6723 -0.3178 0.086 Uiso 0.594(4) 1 calc R U P A 2
H150 H 0.4116 0.7529 -0.3350 0.086 Uiso 0.594(4) 1 calc R U P A 2
C221 C 0.37133(18) 0.6905(11) -0.2244(4) 0.022(3) Uani 0.594(4) 1 d . U P A 2
C222 C 0.3815(4) 0.7060(18) -0.2542(6) 0.028(4) Uani 0.594(4) 1 d . U P A 2
H151 H 0.3893 0.6564 -0.2608 0.034 Uiso 0.594(4) 1 calc R U P A 2
C223 C 0.3800(3) 0.797(2) -0.2741(8) 0.034(5) Uani 0.594(4) 1 d . U P A 2
C150 C 0.35991(14) 0.7659(7) -0.2138(3) 0.027(2) Uani 0.594(4) 1 d . U P A 2
H152 H 0.3530 0.7535 -0.1938 0.033 Uiso 0.594(4) 1 calc R U P A 2
C151 C 0.35875(16) 0.8592(8) -0.2328(3) 0.034(2) Uani 0.594(4) 1 d . U P A 2
C152 C 0.36868(16) 0.8726(8) -0.2636(3) 0.036(2) Uani 0.594(4) 1 d . U P A 2
H153 H 0.3678 0.9332 -0.2775 0.044 Uiso 0.594(4) 1 calc R U P A 2
C153 C 0.34534(18) 0.9378(9) -0.2216(4) 0.049(3) Uani 0.594(4) 1 d . U P A 2
C154 C 0.32440(18) 0.9010(11) -0.2345(5) 0.057(4) Uani 0.594(4) 1 d . U P A 2
H154 H 0.3232 0.8381 -0.2214 0.086 Uiso 0.594(4) 1 calc R U P A 2
H155 H 0.3163 0.9491 -0.2259 0.086 Uiso 0.594(4) 1 calc R U P A 2
H156 H 0.3209 0.8933 -0.2640 0.086 Uiso 0.594(4) 1 calc R U P A 2
C155 C 0.34994(16) 0.9507(9) -0.1739(4) 0.043(3) Uani 0.594(4) 1 d . U P A 2
H157 H 0.3487 0.8875 -0.1611 0.065 Uiso 0.594(4) 1 calc R U P A 2
H158 H 0.3626 0.9746 -0.1647 0.065 Uiso 0.594(4) 1 calc R U P A 2
H159 H 0.3413 0.9977 -0.1663 0.065 Uiso 0.594(4) 1 calc R U P A 2
C156 C 0.3473(2) 1.0374(10) -0.2422(5) 0.059(4) Uani 0.594(4) 1 d . U P A 2
H160 H 0.3387 1.0847 -0.2346 0.088 Uiso 0.594(4) 1 calc R U P A 2
H161 H 0.3600 1.0613 -0.2333 0.088 Uiso 0.594(4) 1 calc R U P A 2
H162 H 0.3443 1.0291 -0.2717 0.088 Uiso 0.594(4) 1 calc R U P A 2
Cl11 Cl 0.06721(7) 0.2194(4) 0.3457(2) 0.184(2) Uani 1 1 d . U . . .
Cl12 Cl 0.04188(10) 0.3076(6) 0.3882(3) 0.246(4) Uani 1 1 d . U . . .
Cl13 Cl 0.02887(12) 0.2297(9) 0.3098(3) 0.291(5) Uani 1 1 d . U . . .
C158 C 0.0467(3) 0.297(2) 0.3390(7) 0.196(7) Uani 1 1 d . U . . .
Cl23 Cl 0.33982(15) 0.9910(8) -0.3165(3) 0.131(4) Uani 0.406(4) 1 d . U P A 1
Cl24 Cl 0.33255(17) 0.8498(8) -0.2617(4) 0.146(4) Uani 0.406(4) 1 d . U P A 1
C225 C 0.3414(4) 0.961(2) -0.2653(9) 0.093(7) Uani 0.406(4) 1 d . U P A 1
Cl25 Cl 0.3322(2) 1.0524(9) -0.2403(3) 0.166(5) Uani 0.406(4) 1 d . U P A 1
C226 C 0.40454(17) 0.8899(9) -0.1763(4) 0.044(3) Uani 0.594(4) 1 d . U P A 2
Cl26 Cl 0.42643(5) 0.8436(3) -0.18297(13) 0.0647(11) Uani 0.594(4) 1 d . U P A
2
Cl27 Cl 0.40262(6) 1.0190(3) -0.18391(13) 0.0605(10) Uani 0.594(4) 1 d . U P A
2
Cl28 Cl 0.40143(5) 0.8607(3) -0.12631(11) 0.0621(10) Uani 0.594(4) 1 d . U P A
2
C132 C 0.3707(3) 0.9468(14) -0.1602(6) 0.047(4) Uani 0.406(4) 1 d . U P A 1
H163 H 0.3723 1.0006 -0.1406 0.070 Uiso 0.406(4) 1 calc R U P A 1
H164 H 0.3599 0.9595 -0.1822 0.070 Uiso 0.406(4) 1 calc R U P A 1
H165 H 0.3689 0.8855 -0.1466 0.070 Uiso 0.406(4) 1 calc R U P A 1
C131 C 0.3891(2) 0.9381(11) -0.1786(5) 0.033(3) Uani 0.406(4) 1 d . U P A 1
C133 C 0.3905(3) 1.0408(12) -0.1988(5) 0.038(4) Uani 0.406(4) 1 d . U P A 1
H166 H 0.3922 1.0917 -0.1779 0.057 Uiso 0.406(4) 1 calc R U P A 1
H167 H 0.4010 1.0410 -0.2118 0.057 Uiso 0.406(4) 1 calc R U P A 1
H168 H 0.3791 1.0535 -0.2191 0.057 Uiso 0.406(4) 1 calc R U P A 1
C134 C 0.4062(3) 0.9162(13) -0.1434(5) 0.037(4) Uani 0.406(4) 1 d . U P A 1
H169 H 0.4080 0.9701 -0.1238 0.055 Uiso 0.406(4) 1 calc R U P A 1
H170 H 0.4042 0.8554 -0.1297 0.055 Uiso 0.406(4) 1 calc R U P A 1
H171 H 0.4173 0.9094 -0.1545 0.055 Uiso 0.406(4) 1 calc R U P A 1
C228 C 0.0617(5) 0.746(3) 0.0401(11) 0.124(8) Uani 0.479(11) 1 d . U P B 2
Cl29 Cl 0.04747(16) 0.6620(9) 0.0068(5) 0.159(5) Uani 0.479(11) 1 d . U P B 2
Cl30 Cl 0.05109(19) 0.7556(13) 0.0806(4) 0.179(5) Uani 0.479(11) 1 d . U P B 2
Cl31 Cl 0.0594(3) 0.8550(9) 0.0093(6) 0.146(5) Uani 0.479(11) 1 d . U P B 2
C227 C 0.0479(4) 0.785(3) 0.0340(10) 0.122(7) Uani 0.521(11) 1 d . U P B 1
Cl20 Cl 0.05291(10) 0.6446(5) 0.0450(4) 0.113(3) Uani 0.521(11) 1 d . U P B 1
Cl21 Cl 0.0573(3) 0.8034(16) -0.0054(5) 0.194(7) Uani 0.521(11) 1 d . U P B 1
Cl22 Cl 0.06005(11) 0.8334(7) 0.0813(3) 0.119(3) Uani 0.521(11) 1 d . U P B 1
C230 C 0.16067(11) 0.1366(7) 0.3927(3) 0.056(2) Uani 1 1 d . U . C 1
C231 C 0.1898(2) 0.0886(8) 0.3767(4) 0.103(4) Uani 1 1 d . U . C 1
O1 O 0.16108(19) -0.0427(10) 0.3680(4) 0.180(5) Uani 1 1 d . U . C 1
C232 C 0.1692(3) 0.0741(12) 0.3706(4) 0.137(6) Uani 1 1 d . U . C 1
O2 O 0.0204(2) 0.6649(14) 0.2622(5) 0.235(8) Uani 1 1 d D U . . .
C237 C 0.0507(3) 0.611(2) 0.3029(8) 0.278(14) Uani 1 1 d D U . . .
C238 C 0.0209(4) 0.542(3) 0.3135(11) 0.316(16) Uani 1 1 d D U . . .
C239 C 0.0306(4) 0.625(3) 0.3020(12) 0.306(15) Uani 1 1 d D U . . .
C157 C 0.2009(3) 0.7895(17) 0.1303(5) 0.082(5) Uani 0.485(5) 1 d D U P D 1
Cl8 Cl 0.2064(2) 0.7861(10) 0.1904(5) 0.184(6) Uani 0.485(5) 1 d D U P D 1
Cl9 Cl 0.17988(9) 0.7129(6) 0.12053(19) 0.0826(18) Uani 0.485(5) 1 d D U P D 1
Cl10 Cl 0.21464(7) 0.7455(4) 0.09447(19) 0.0849(18) Uani 0.485(5) 1 d D U P D 1
Cl32 Cl 0.1653(2) 0.7893(10) 0.1679(4) 0.080(3) Uani 0.206(2) 1 d D U P D 2
Cl33 Cl 0.1845(2) 0.6110(13) 0.1559(6) 0.097(4) Uani 0.206(2) 1 d D U P D 2
C240 C 0.1899(3) 0.733(2) 0.185(2) 0.107(8) Uani 0.206(2) 1 d D U P D 2
Cl34 Cl 0.21203(14) 0.8011(8) 0.1762(3) 0.032(2) Uani 0.206(2) 1 d D U P D 2
Cl35 Cl 0.1817(2) 0.8214(8) 0.1825(4) 0.116(4) Uani 0.309(7) 1 d D U P D 3
Cl36 Cl 0.2157(2) 0.8105(11) 0.1542(7) 0.130(5) Uani 0.309(7) 1 d D U P D 3
C241 C 0.1909(4) 0.791(2) 0.1381(12) 0.105(7) Uani 0.309(7) 1 d D U P D 3
Cl37 Cl 0.1874(3) 0.6624(13) 0.1294(6) 0.138(6) Uani 0.309(7) 1 d D U P D 3
C242 C 0.4812(3) 0.4412(16) -0.2199(8) 0.198(8) Uani 1 1 d D U . E 2
C243 C 0.48293(19) 0.5608(16) -0.2423(4) 0.167(8) Uani 1 1 d D U . E 2
C244 C 0.4555(4) 0.4403(18) -0.2277(8) 0.277(13) Uani 1 1 d D U . E 2
O3 O 0.4822(3) 0.3695(17) -0.2657(8) 0.341(11) Uani 1 1 d D U . E 2
C245 C 0.4602(2) 0.6819(15) -0.2428(5) 0.145(6) Uani 1 1 d D U . F 1
C246 C 0.4567(3) 0.6267(19) -0.1986(5) 0.167(7) Uani 1 1 d D U . F 1
O4 O 0.4414(3) 0.7416(19) -0.2063(7) 0.369(14) Uani 1 1 d D U . F 1
C247 C 0.4709(3) 0.719(2) -0.1732(8) 0.256(13) Uani 1 1 d D U . F 1
O5 O 0.1800(2) 0.9528(11) 0.4307(5) 0.188(5) Uiso 1 1 d . . . G 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
C1 N1 1.396(7) . ?
C1 C20 1.404(8) . ?
C1 C2 1.428(8) . ?
C2 C3 1.384(8) . ?
C2 Cl1 1.712(5) . ?
C3 C4 1.421(7) . ?
C3 C21 1.446(8) . ?
C4 N1 1.362(7) . ?
C4 C5 1.386(8) . ?
C5 C6 1.395(8) . ?
C5 N5 1.406(7) . ?
C6 N2 1.369(7) . ?
C6 C7 1.412(8) . ?
C7 C8 1.365(9) . ?
C7 C32 1.433(8) . ?
C8 C9 1.420(9) . ?
C8 Cl2 1.730(6) . ?
C9 N2 1.397(7) . ?
C9 C10 1.395(9) . ?
C10 C11 1.375(9) . ?
C10 C33 1.512(8) . ?
C11 N3 1.394(7) . ?
C11 C12 1.440(9) . ?
C12 C13 1.343(9) . ?
C13 C14 1.434(8) . ?
C14 N3 1.378(7) . ?
C14 C15 1.387(8) . ?
C15 C16 1.362(8) . ?
C15 C47 1.505(8) . ?
C16 N4 1.387(7) . ?
C16 C17 1.438(8) . ?
C17 C18 1.330(9) . ?
C18 C19 1.434(8) . ?
C19 N4 1.382(7) . ?
C19 C20 1.388(8) . ?
C20 C61 1.491(7) . ?
C21 C26 1.407(8) . ?
C21 C22 1.416(8) . ?
C22 C23 1.382(9) . ?
C23 C24 1.387(9) . ?
C24 C25 1.360(9) . ?
C25 C26 1.404(9) . ?
C26 N5 1.423(7) . ?
C27 C28 1.384(8) . ?
C27 N5 1.419(7) . ?
C27 C32 1.432(8) . ?
C28 C29 1.371(9) . ?
C29 C30 1.391(10) . ?
C30 C31 1.365(10) . ?
C31 C32 1.406(8) . ?
C33 C38 1.374(10) . ?
C33 C34 1.399(10) . ?
C34 C35 1.386(8) . ?
C35 C36 1.401(10) . ?
C35 C39 1.529(10) . ?
C36 C37 1.385(10) . ?
C37 C38 1.405(8) . ?
C37 C43 1.538(10) . ?
C39 C42 1.528(9) . ?
C39 C41 1.535(10) . ?
C39 C40 1.541(10) . ?
C43 C46 1.522(9) . ?
C43 C44 1.526(11) . ?
C43 C45 1.557(11) . ?
C47 C48 1.381(8) . ?
C47 C52 1.388(8) . ?
C48 C49 1.389(8) . ?
C49 C50 1.397(8) . ?
C49 C53 1.518(8) . ?
C50 C51 1.381(9) . ?
C51 C52 1.399(9) . ?
C51 C57 1.535(10) . ?
C53 C56 1.535(9) . ?
C53 C55 1.536(9) . ?
C53 C54 1.544(9) . ?
C57 C59 1.500(12) . ?
C57 C60 1.513(14) . ?
C57 C58 1.590(16) . ?
C61 C62 1.391(8) . ?
C61 C66 1.393(8) . ?
C62 C63 1.383(8) . ?
C63 C64 1.402(9) . ?
C63 C67 1.539(9) . ?
C64 C65 1.394(9) . ?
C65 C66 1.393(8) . ?
C65 C71 1.531(10) . ?
C67 C68 1.510(10) . ?
C67 C69 1.532(11) . ?
C67 C70 1.532(10) . ?
C71 C74 1.523(11) . ?
C71 C72 1.526(10) . ?
C71 C73 1.543(12) . ?
C75 N6 1.385(7) . ?
C75 C76 1.413(8) . ?
C75 C94 1.420(8) . ?
C76 C77 1.373(8) . ?
C76 Cl3 1.725(5) . ?
C77 C78 1.431(8) . ?
C77 C95 1.451(8) . ?
C78 N6 1.368(7) . ?
C78 C79 1.388(7) . ?
C79 C80 1.373(8) . ?
C79 N10 1.396(7) . ?
C80 N7 1.370(7) . ?
C80 C81 1.424(7) . ?
C81 C82 1.371(8) . ?
C81 C101 1.439(8) . ?
C82 C83 1.431(8) . ?
C82 Cl4 1.730(5) . ?
C83 N7 1.386(7) . ?
C83 C84 1.392(8) . ?
C84 C85 1.380(8) . ?
C84 C107 1.504(8) . ?
C85 N8 1.395(7) . ?
C85 C86 1.438(9) . ?
C86 C87 1.338(9) . ?
C87 C88 1.443(9) . ?
C88 C89 1.373(9) . ?
C88 N8 1.386(8) . ?
C89 C90 1.388(9) . ?
C89 C121 1.52(2) . ?
C89 C221 1.544(16) . ?
C90 N9 1.382(8) . ?
C90 C91 1.429(9) . ?
C91 C92 1.343(10) . ?
C92 C93 1.442(8) . ?
C93 C94 1.375(9) . ?
C93 N9 1.385(8) . ?
C94 C135 1.482(8) . ?
C95 C96 1.399(8) . ?
C95 C100 1.411(8) . ?
C96 C97 1.369(9) . ?
C97 C98 1.382(10) . ?
C98 C99 1.371(9) . ?
C99 C100 1.400(8) . ?
C100 N10 1.433(8) . ?
C101 C102 1.401(8) . ?
C101 C106 1.407(8) . ?
C102 N10 1.417(7) . ?
C102 C103 1.419(8) . ?
C103 C104 1.348(9) . ?
C104 C105 1.388(10) . ?
C105 C106 1.369(9) . ?
C107 C108 1.386(9) . ?
C107 C112 1.392(9) . ?
C108 C109 1.392(8) . ?
C109 C110 1.389(10) . ?
C109 C113 1.544(9) . ?
C110 C111 1.391(10) . ?
C111 C112 1.402(9) . ?
C111 C117 1.541(10) . ?
C113 C114 1.510(11) . ?
C113 C116 1.537(10) . ?
C113 C115 1.543(11) . ?
C117 C118 1.518(11) . ?
C117 C119 1.521(14) . ?
C117 C120 1.530(14) . ?
C135 C136 1.376(9) . ?
C135 C140 1.405(8) . ?
C136 C137 1.400(10) . ?
C137 C138 1.391(10) . ?
C137 C141 1.523(12) . ?
C138 C139 1.390(10) . ?
C139 C140 1.388(9) . ?
C139 C145 1.539(8) . ?
C141 C143 1.511(13) . ?
C141 C144 1.539(15) . ?
C141 C142 1.555(19) . ?
C145 C148 1.534(9) . ?
C145 C146 1.543(10) . ?
C145 C147 1.556(10) . ?
C149 Cl7 1.739(10) . ?
C149 Cl5 1.752(9) . ?
C149 Cl6 1.784(10) . ?
N1 Ni1 1.951(4) . ?
N2 Ni1 1.943(4) . ?
N3 Ni1 1.923(4) . ?
N4 Ni1 1.922(4) . ?
N6 Ni2 1.950(5) . ?
N7 Ni2 1.941(4) . ?
N8 Ni2 1.918(5) . ?
N9 Ni2 1.922(4) . ?
C121 C126 1.37(3) . ?
C121 C122 1.42(4) . ?
C122 C123 1.45(5) . ?
C123 C124 1.36(4) . ?
C123 C127 1.47(4) . ?
C124 C125 1.406(18) . ?
C125 C126 1.408(18) . ?
C125 C131 1.496(18) . ?
C127 C129 1.50(3) . ?
C127 C128 1.52(2) . ?
C127 C130 1.55(3) . ?
C233 C236 1.53(2) . ?
C233 C235 1.54(2) . ?
C233 C234 1.56(2) . ?
C233 C223 1.58(2) . ?
C221 C222 1.38(3) . ?
C221 C150 1.402(17) . ?
C222 C223 1.38(4) . ?
C223 C152 1.39(3) . ?
C150 C151 1.394(15) . ?
C151 C152 1.389(16) . ?
C151 C153 1.536(15) . ?
C153 C156 1.520(19) . ?
C153 C155 1.551(17) . ?
C153 C154 1.567(19) . ?
Cl11 C158 1.79(2) . ?
Cl12 C158 1.75(2) . ?
Cl13 C158 1.70(2) . ?
Cl13 O3 2.01(2) 7 ?
Cl23 C225 1.72(3) . ?
Cl24 C225 1.64(3) . ?
C225 Cl25 1.70(3) . ?
C226 Cl27 1.750(13) . ?
C226 Cl28 1.765(13) . ?
C226 Cl26 1.768(13) . ?
C132 C131 1.59(2) . ?
C131 C134 1.54(2) . ?
C131 C133 1.54(2) . ?
C228 Cl30 1.69(4) . ?
C228 Cl29 1.75(4) . ?
C228 Cl31 1.77(4) . ?
C227 Cl21 1.62(3) . ?
C227 Cl22 1.75(3) . ?
C227 Cl20 1.94(4) . ?
C230 C232 1.354(17) . ?
C231 C232 1.47(2) . ?
O1 C232 1.67(2) . ?
O2 C239 1.46(2) . ?
C237 C239 1.46(2) . ?
C238 C239 1.42(2) . ?
C157 Cl10 1.810(16) . ?
C157 Cl9 1.813(17) . ?
C157 Cl8 1.946(18) . ?
Cl32 C240 1.91(3) . ?
Cl33 C240 1.90(3) . ?
C240 Cl34 1.93(3) . ?
Cl35 C241 1.79(3) . ?
Cl36 C241 1.78(2) . ?
C241 Cl37 1.76(3) . ?
C242 C243 1.78(2) . ?
C242 O3 1.81(2) . ?
C242 C244 1.82(3) . ?
O3 Cl13 2.01(2) 7 ?
C245 C246 1.71(2) . ?
C246 C247 1.71(3) . ?
C246 O4 1.89(3) . ?

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 C1 C20 123.5(5) . . ?
N1 C1 C2 109.3(5) . . ?
C20 C1 C2 127.1(5) . . ?
C3 C2 C1 108.2(5) . . ?
C3 C2 Cl1 125.2(4) . . ?
C1 C2 Cl1 126.6(4) . . ?
C2 C3 C4 104.6(5) . . ?
C2 C3 C21 135.2(5) . . ?
C4 C3 C21 119.6(5) . . ?
N1 C4 C5 126.2(5) . . ?
N1 C4 C3 113.0(5) . . ?
C5 C4 C3 120.7(5) . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 N5 119.6(5) . . ?
C6 C5 N5 118.4(5) . . ?
N2 C6 C5 126.0(5) . . ?
N2 C6 C7 113.1(5) . . ?
C5 C6 C7 120.5(5) . . ?
C8 C7 C6 104.6(5) . . ?
C8 C7 C32 135.4(6) . . ?
C6 C7 C32 119.8(5) . . ?
C7 C8 C9 108.9(5) . . ?
C7 C8 Cl2 124.2(5) . . ?
C9 C8 Cl2 126.8(5) . . ?
N2 C9 C10 123.3(5) . . ?
N2 C9 C8 109.1(5) . . ?
C10 C9 C8 127.4(5) . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 C33 116.4(5) . . ?
C9 C10 C33 121.5(5) . . ?
C10 C11 N3 126.8(5) . . ?
C10 C11 C12 123.5(5) . . ?
N3 C11 C12 109.5(5) . . ?
C13 C12 C11 108.0(5) . . ?
C12 C13 C14 106.4(6) . . ?
N3 C14 C15 124.7(5) . . ?
N3 C14 C13 111.3(5) . . ?
C15 C14 C13 123.9(5) . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 C47 118.5(5) . . ?
C14 C15 C47 118.6(5) . . ?
C15 C16 N4 125.6(5) . . ?
C15 C16 C17 124.1(5) . . ?
N4 C16 C17 109.4(5) . . ?
C18 C17 C16 107.9(5) . . ?
C17 C18 C19 107.3(5) . . ?
N4 C19 C20 126.1(5) . . ?
N4 C19 C18 110.1(5) . . ?
C20 C19 C18 123.7(5) . . ?
C19 C20 C1 121.8(5) . . ?
C19 C20 C61 117.2(5) . . ?
C1 C20 C61 120.9(5) . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 C3 118.1(5) . . ?
C22 C21 C3 123.0(5) . . ?
C23 C22 C21 120.8(6) . . ?
C22 C23 C24 119.4(6) . . ?
C25 C24 C23 121.1(6) . . ?
C24 C25 C26 120.6(6) . . ?
C25 C26 C21 119.3(5) . . ?
C25 C26 N5 120.8(5) . . ?
C21 C26 N5 119.7(5) . . ?
C28 C27 N5 121.9(5) . . ?
C28 C27 C32 119.2(5) . . ?
N5 C27 C32 118.9(5) . . ?
C29 C28 C27 121.1(6) . . ?
C28 C29 C30 120.3(6) . . ?
C31 C30 C29 119.9(6) . . ?
C30 C31 C32 121.5(6) . . ?
C31 C32 C27 117.8(6) . . ?
C31 C32 C7 124.5(6) . . ?
C27 C32 C7 117.4(5) . . ?
C38 C33 C34 119.7(6) . . ?
C38 C33 C10 120.8(6) . . ?
C34 C33 C10 119.5(6) . . ?
C35 C34 C33 121.6(6) . . ?
C34 C35 C36 116.9(6) . . ?
C34 C35 C39 120.3(6) . . ?
C36 C35 C39 122.6(6) . . ?
C37 C36 C35 123.2(6) . . ?
C36 C37 C38 117.7(6) . . ?
C36 C37 C43 123.1(5) . . ?
C38 C37 C43 119.2(6) . . ?
C33 C38 C37 120.9(7) . . ?
C42 C39 C35 112.9(6) . . ?
C42 C39 C41 108.8(5) . . ?
C35 C39 C41 107.4(6) . . ?
C42 C39 C40 108.1(6) . . ?
C35 C39 C40 112.4(5) . . ?
C41 C39 C40 107.0(6) . . ?
C46 C43 C44 109.3(6) . . ?
C46 C43 C37 112.4(6) . . ?
C44 C43 C37 110.2(5) . . ?
C46 C43 C45 107.4(6) . . ?
C44 C43 C45 108.2(7) . . ?
C37 C43 C45 109.3(6) . . ?
C48 C47 C52 119.2(5) . . ?
C48 C47 C15 120.2(5) . . ?
C52 C47 C15 120.7(5) . . ?
C47 C48 C49 121.7(5) . . ?
C48 C49 C50 117.5(5) . . ?
C48 C49 C53 119.3(5) . . ?
C50 C49 C53 123.2(5) . . ?
C51 C50 C49 122.7(6) . . ?
C50 C51 C52 117.8(6) . . ?
C50 C51 C57 122.9(6) . . ?
C52 C51 C57 119.3(6) . . ?
C47 C52 C51 121.1(6) . . ?
C49 C53 C56 113.7(5) . . ?
C49 C53 C55 109.7(5) . . ?
C56 C53 C55 106.9(5) . . ?
C49 C53 C54 108.8(5) . . ?
C56 C53 C54 108.5(5) . . ?
C55 C53 C54 109.1(5) . . ?
C59 C57 C60 111.9(9) . . ?
C59 C57 C51 111.8(7) . . ?
C60 C57 C51 109.7(8) . . ?
C59 C57 C58 107.3(10) . . ?
C60 C57 C58 108.2(9) . . ?
C51 C57 C58 107.9(7) . . ?
C62 C61 C66 119.5(5) . . ?
C62 C61 C20 121.9(5) . . ?
C66 C61 C20 118.5(5) . . ?
C63 C62 C61 121.3(6) . . ?
C62 C63 C64 117.8(5) . . ?
C62 C63 C67 119.5(6) . . ?
C64 C63 C67 122.8(5) . . ?
C65 C64 C63 122.7(5) . . ?
C66 C65 C64 117.5(6) . . ?
C66 C65 C71 121.2(6) . . ?
C64 C65 C71 121.2(5) . . ?
C65 C66 C61 121.2(6) . . ?
C68 C67 C69 109.7(7) . . ?
C68 C67 C70 108.9(6) . . ?
C69 C67 C70 108.2(6) . . ?
C68 C67 C63 110.4(5) . . ?
C69 C67 C63 107.7(5) . . ?
C70 C67 C63 111.9(6) . . ?
C74 C71 C72 106.9(7) . . ?
C74 C71 C65 112.3(7) . . ?
C72 C71 C65 111.9(6) . . ?
C74 C71 C73 108.9(7) . . ?
C72 C71 C73 108.5(7) . . ?
C65 C71 C73 108.3(6) . . ?
N6 C75 C76 109.8(5) . . ?
N6 C75 C94 122.8(5) . . ?
C76 C75 C94 127.2(5) . . ?
C77 C76 C75 108.7(5) . . ?
C77 C76 Cl3 124.4(5) . . ?
C75 C76 Cl3 126.8(4) . . ?
C76 C77 C78 104.3(5) . . ?
C76 C77 C95 135.5(5) . . ?
C78 C77 C95 119.6(5) . . ?
N6 C78 C79 126.5(5) . . ?
N6 C78 C77 112.2(5) . . ?
C79 C78 C77 121.2(5) . . ?
C80 C79 C78 121.3(5) . . ?
C80 C79 N10 119.5(5) . . ?
C78 C79 N10 119.0(5) . . ?
N7 C80 C79 126.9(5) . . ?
N7 C80 C81 111.9(5) . . ?
C79 C80 C81 120.6(5) . . ?
C82 C81 C80 104.7(5) . . ?
C82 C81 C101 136.6(5) . . ?
C80 C81 C101 118.6(5) . . ?
C81 C82 C83 109.0(5) . . ?
C81 C82 Cl4 124.2(4) . . ?
C83 C82 Cl4 126.8(4) . . ?
N7 C83 C84 123.9(5) . . ?
N7 C83 C82 108.5(5) . . ?
C84 C83 C82 127.3(5) . . ?
C85 C84 C83 122.0(5) . . ?
C85 C84 C107 117.9(5) . . ?
C83 C84 C107 119.9(5) . . ?
C84 C85 N8 125.1(5) . . ?
C84 C85 C86 124.3(5) . . ?
N8 C85 C86 110.2(5) . . ?
C87 C86 C85 107.2(5) . . ?
C86 C87 C88 107.8(6) . . ?
C89 C88 N8 125.7(6) . . ?
C89 C88 C87 124.1(6) . . ?
N8 C88 C87 109.9(5) . . ?
C88 C89 C90 121.7(6) . . ?
C88 C89 C121 129.3(8) . . ?
C90 C89 C121 107.1(8) . . ?
C88 C89 C221 110.8(7) . . ?
C90 C89 C221 127.4(7) . . ?
N9 C90 C89 125.2(5) . . ?
N9 C90 C91 110.3(6) . . ?
C89 C90 C91 123.8(6) . . ?
C92 C91 C90 106.8(6) . . ?
C91 C92 C93 108.1(6) . . ?
C94 C93 N9 127.3(5) . . ?
C94 C93 C92 123.7(6) . . ?
N9 C93 C92 108.9(6) . . ?
C93 C94 C75 121.4(5) . . ?
C93 C94 C135 118.8(5) . . ?
C75 C94 C135 119.8(6) . . ?
C96 C95 C100 118.2(5) . . ?
C96 C95 C77 123.9(5) . . ?
C100 C95 C77 117.6(5) . . ?
C97 C96 C95 122.2(6) . . ?
C96 C97 C98 118.8(6) . . ?
C99 C98 C97 120.5(6) . . ?
C98 C99 C100 121.2(6) . . ?
C99 C100 C95 117.9(5) . . ?
C99 C100 N10 122.2(5) . . ?
C95 C100 N10 119.6(5) . . ?
C102 C101 C106 118.3(5) . . ?
C102 C101 C81 117.8(5) . . ?
C106 C101 C81 123.7(6) . . ?
C101 C102 N10 120.0(5) . . ?
C101 C102 C103 118.7(5) . . ?
N10 C102 C103 121.2(5) . . ?
C104 C103 C102 121.2(6) . . ?
C103 C104 C105 120.2(6) . . ?
C106 C105 C104 120.1(6) . . ?
C105 C106 C101 121.1(6) . . ?
C108 C107 C112 120.0(5) . . ?
C108 C107 C84 120.8(5) . . ?
C112 C107 C84 119.2(5) . . ?
C107 C108 C109 121.1(6) . . ?
C110 C109 C108 117.3(6) . . ?
C110 C109 C113 121.8(6) . . ?
C108 C109 C113 120.7(6) . . ?
C109 C110 C111 123.7(6) . . ?
C110 C111 C112 117.2(6) . . ?
C110 C111 C117 121.7(6) . . ?
C112 C111 C117 121.1(7) . . ?
C107 C112 C111 120.6(6) . . ?
C114 C113 C116 109.0(6) . . ?
C114 C113 C115 108.8(7) . . ?
C116 C113 C115 108.5(7) . . ?
C114 C113 C109 113.5(5) . . ?
C116 C113 C109 110.1(6) . . ?
C115 C113 C109 106.8(6) . . ?
C118 C117 C119 108.7(8) . . ?
C118 C117 C120 108.6(8) . . ?
C119 C117 C120 109.4(9) . . ?
C118 C117 C111 109.8(6) . . ?
C119 C117 C111 107.5(8) . . ?
C120 C117 C111 112.8(7) . . ?
C136 C135 C140 119.0(6) . . ?
C136 C135 C94 119.5(5) . . ?
C140 C135 C94 121.5(6) . . ?
C135 C136 C137 122.3(6) . . ?
C138 C137 C136 116.6(7) . . ?
C138 C137 C141 121.1(7) . . ?
C136 C137 C141 122.3(7) . . ?
C139 C138 C137 123.3(7) . . ?
C138 C139 C140 117.9(6) . . ?
C138 C139 C145 122.3(6) . . ?
C140 C139 C145 119.7(6) . . ?
C139 C140 C135 120.8(6) . . ?
C143 C141 C137 113.2(8) . . ?
C143 C141 C144 107.8(10) . . ?
C137 C141 C144 111.2(9) . . ?
C143 C141 C142 109.3(10) . . ?
C137 C141 C142 107.2(9) . . ?
C144 C141 C142 108.0(11) . . ?
C148 C145 C139 109.9(5) . . ?
C148 C145 C146 110.7(6) . . ?
C139 C145 C146 107.4(6) . . ?
C148 C145 C147 108.6(6) . . ?
C139 C145 C147 111.8(6) . . ?
C146 C145 C147 108.4(6) . . ?
Cl7 C149 Cl5 110.3(6) . . ?
Cl7 C149 Cl6 109.2(5) . . ?
Cl5 C149 Cl6 109.8(5) . . ?
C4 N1 C1 105.0(4) . . ?
C4 N1 Ni1 126.8(3) . . ?
C1 N1 Ni1 128.2(4) . . ?
C6 N2 C9 104.2(4) . . ?
C6 N2 Ni1 126.1(4) . . ?
C9 N2 Ni1 129.5(4) . . ?
C14 N3 C11 104.7(4) . . ?
C14 N3 Ni1 128.0(4) . . ?
C11 N3 Ni1 127.3(4) . . ?
C19 N4 C16 105.2(4) . . ?
C19 N4 Ni1 127.4(4) . . ?
C16 N4 Ni1 127.3(4) . . ?
C5 N5 C27 119.7(5) . . ?
C5 N5 C26 119.5(4) . . ?
C27 N5 C26 120.7(5) . . ?
C78 N6 C75 104.9(4) . . ?
C78 N6 Ni2 126.2(3) . . ?
C75 N6 Ni2 128.9(4) . . ?
C80 N7 C83 105.8(4) . . ?
C80 N7 Ni2 125.3(4) . . ?
C83 N7 Ni2 128.6(4) . . ?
C88 N8 C85 104.8(5) . . ?
C88 N8 Ni2 127.5(4) . . ?
C85 N8 Ni2 127.3(4) . . ?
C90 N9 C93 105.8(5) . . ?
C90 N9 Ni2 127.5(4) . . ?
C93 N9 Ni2 126.6(4) . . ?
C79 N10 C102 119.3(5) . . ?
C79 N10 C100 120.4(4) . . ?
C102 N10 C100 120.1(5) . . ?
N4 Ni1 N3 90.24(19) . . ?
N4 Ni1 N2 178.2(2) . . ?
N3 Ni1 N2 89.34(19) . . ?
N4 Ni1 N1 89.82(18) . . ?
N3 Ni1 N1 179.27(19) . . ?
N2 Ni1 N1 90.61(19) . . ?
N8 Ni2 N9 90.5(2) . . ?
N8 Ni2 N7 89.4(2) . . ?
N9 Ni2 N7 178.0(2) . . ?
N8 Ni2 N6 178.6(2) . . ?
N9 Ni2 N6 89.75(19) . . ?
N7 Ni2 N6 90.38(18) . . ?
C126 C121 C122 120(2) . . ?
C126 C121 C89 116.9(15) . . ?
C122 C121 C89 122(2) . . ?
C121 C122 C123 120(3) . . ?
C124 C123 C122 115(3) . . ?
C124 C123 C127 127(3) . . ?
C122 C123 C127 118(3) . . ?
C123 C124 C125 125.7(19) . . ?
C124 C125 C126 116.9(12) . . ?
C124 C125 C131 124.2(12) . . ?
C126 C125 C131 118.8(11) . . ?
C121 C126 C125 121.0(13) . . ?
C123 C127 C129 113.6(17) . . ?
C123 C127 C128 108.5(18) . . ?
C129 C127 C128 105.9(15) . . ?
C123 C127 C130 110(2) . . ?
C129 C127 C130 109.9(14) . . ?
C128 C127 C130 109.2(14) . . ?
C236 C233 C235 111.1(14) . . ?
C236 C233 C234 106.6(13) . . ?
C235 C233 C234 108.0(13) . . ?
C236 C233 C223 114.6(14) . . ?
C235 C233 C223 106.4(15) . . ?
C234 C233 C223 110.0(16) . . ?
C222 C221 C150 121.0(16) . . ?
C222 C221 C89 115.4(14) . . ?
C150 C221 C89 123.4(11) . . ?
C221 C222 C223 118(2) . . ?
C222 C223 C152 120.9(19) . . ?
C222 C223 C233 119.3(19) . . ?
C152 C223 C233 120(2) . . ?
C151 C150 C221 120.9(10) . . ?
C152 C151 C150 117.3(9) . . ?
C152 C151 C153 123.4(10) . . ?
C150 C151 C153 119.0(10) . . ?
C151 C152 C223 121.5(14) . . ?
C156 C153 C151 111.6(11) . . ?
C156 C153 C155 109.9(11) . . ?
C151 C153 C155 108.5(9) . . ?
C156 C153 C154 109.6(11) . . ?
C151 C153 C154 110.4(10) . . ?
C155 C153 C154 106.8(11) . . ?
C158 Cl13 O3 154.1(11) . 7 ?
Cl13 C158 Cl12 106.7(12) . . ?
Cl13 C158 Cl11 105.9(14) . . ?
Cl12 C158 Cl11 105.5(14) . . ?
Cl24 C225 Cl25 115(2) . . ?
Cl24 C225 Cl23 110.1(19) . . ?
Cl25 C225 Cl23 111.4(17) . . ?
Cl27 C226 Cl28 109.4(7) . . ?
Cl27 C226 Cl26 112.0(7) . . ?
Cl28 C226 Cl26 110.3(7) . . ?
C125 C131 C134 109.3(12) . . ?
C125 C131 C133 113.2(12) . . ?
C134 C131 C133 112.3(14) . . ?
C125 C131 C132 108.6(12) . . ?
C134 C131 C132 109.2(14) . . ?
C133 C131 C132 104.0(13) . . ?
Cl30 C228 Cl29 103.8(18) . . ?
Cl30 C228 Cl31 113(2) . . ?
Cl29 C228 Cl31 102(2) . . ?
Cl21 C227 Cl22 116.8(19) . . ?
Cl21 C227 Cl20 101.9(18) . . ?
Cl22 C227 Cl20 99.0(17) . . ?
C230 C232 C231 114.7(12) . . ?
C230 C232 O1 114.0(15) . . ?
C231 C232 O1 117.8(12) . . ?
C238 C239 C237 117(2) . . ?
C238 C239 O2 110(2) . . ?
C237 C239 O2 112(2) . . ?
Cl10 C157 Cl9 105.4(10) . . ?
Cl10 C157 Cl8 130.4(14) . . ?
Cl9 C157 Cl8 98.1(9) . . ?
Cl33 C240 Cl32 96.4(18) . . ?
Cl33 C240 Cl34 114(2) . . ?
Cl32 C240 Cl34 121(3) . . ?
Cl37 C241 Cl36 107.0(19) . . ?
Cl37 C241 Cl35 107(2) . . ?
Cl36 C241 Cl35 104.9(19) . . ?
C243 C242 O3 96.2(14) . . ?
C243 C242 C244 96.5(14) . . ?
O3 C242 C244 96.4(13) . . ?
C242 O3 Cl13 151.2(15) . 7 ?
C245 C246 C247 85.4(15) . . ?
C245 C246 O4 74.1(13) . . ?
C247 C246 O4 75.3(13) . . ?

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
N1 C1 C2 C3 0.2(6) . . . . ?
C20 C1 C2 C3 177.4(5) . . . . ?
N1 C1 C2 Cl1 -177.6(4) . . . . ?
C20 C1 C2 Cl1 -0.3(8) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
Cl1 C2 C3 C4 177.8(4) . . . . ?
C1 C2 C3 C21 170.7(6) . . . . ?
Cl1 C2 C3 C21 -11.5(9) . . . . ?
C2 C3 C4 N1 -0.3(6) . . . . ?
C21 C3 C4 N1 -172.7(5) . . . . ?
C2 C3 C4 C5 177.5(5) . . . . ?
C21 C3 C4 C5 5.1(8) . . . . ?
N1 C4 C5 C6 6.5(8) . . . . ?
C3 C4 C5 C6 -170.9(5) . . . . ?
N1 C4 C5 N5 -179.6(5) . . . . ?
C3 C4 C5 N5 3.0(7) . . . . ?
C4 C5 C6 N2 0.5(9) . . . . ?
N5 C5 C6 N2 -173.5(5) . . . . ?
C4 C5 C6 C7 173.2(5) . . . . ?
N5 C5 C6 C7 -0.8(8) . . . . ?
N2 C6 C7 C8 4.7(7) . . . . ?
C5 C6 C7 C8 -168.9(5) . . . . ?
N2 C6 C7 C32 -170.1(5) . . . . ?
C5 C6 C7 C32 16.3(8) . . . . ?
C6 C7 C8 C9 -4.3(7) . . . . ?
C32 C7 C8 C9 169.4(7) . . . . ?
C6 C7 C8 Cl2 178.9(5) . . . . ?
C32 C7 C8 Cl2 -7.5(12) . . . . ?
C7 C8 C9 N2 2.6(8) . . . . ?
Cl2 C8 C9 N2 179.4(5) . . . . ?
C7 C8 C9 C10 -171.9(6) . . . . ?
Cl2 C8 C9 C10 4.9(11) . . . . ?
N2 C9 C10 C11 -12.1(10) . . . . ?
C8 C9 C10 C11 161.7(7) . . . . ?
N2 C9 C10 C33 176.8(6) . . . . ?
C8 C9 C10 C33 -9.4(11) . . . . ?
C9 C10 C11 N3 8.2(11) . . . . ?
C33 C10 C11 N3 179.7(6) . . . . ?
C9 C10 C11 C12 -166.1(6) . . . . ?
C33 C10 C11 C12 5.4(10) . . . . ?
C10 C11 C12 C13 171.0(7) . . . . ?
N3 C11 C12 C13 -4.2(8) . . . . ?
C11 C12 C13 C14 4.3(8) . . . . ?
C12 C13 C14 N3 -3.1(8) . . . . ?
C12 C13 C14 C15 172.7(6) . . . . ?
N3 C14 C15 C16 6.2(9) . . . . ?
C13 C14 C15 C16 -169.0(6) . . . . ?
N3 C14 C15 C47 -179.8(5) . . . . ?
C13 C14 C15 C47 4.9(9) . . . . ?
C14 C15 C16 N4 -4.8(9) . . . . ?
C47 C15 C16 N4 -178.8(5) . . . . ?
C14 C15 C16 C17 163.1(6) . . . . ?
C47 C15 C16 C17 -10.9(9) . . . . ?
C15 C16 C17 C18 -167.2(6) . . . . ?
N4 C16 C17 C18 2.4(7) . . . . ?
C16 C17 C18 C19 -3.2(7) . . . . ?
C17 C18 C19 N4 3.0(7) . . . . ?
C17 C18 C19 C20 -173.5(5) . . . . ?
N4 C19 C20 C1 -8.4(9) . . . . ?
C18 C19 C20 C1 167.5(5) . . . . ?
N4 C19 C20 C61 170.8(5) . . . . ?
C18 C19 C20 C61 -13.3(8) . . . . ?
N1 C1 C20 C19 11.2(8) . . . . ?
C2 C1 C20 C19 -165.7(5) . . . . ?
N1 C1 C20 C61 -168.0(5) . . . . ?
C2 C1 C20 C61 15.1(8) . . . . ?
C2 C3 C21 C26 -169.9(6) . . . . ?
C4 C3 C21 C26 -0.3(7) . . . . ?
C2 C3 C21 C22 0.5(10) . . . . ?
C4 C3 C21 C22 170.1(5) . . . . ?
C26 C21 C22 C23 3.0(8) . . . . ?
C3 C21 C22 C23 -167.4(5) . . . . ?
C21 C22 C23 C24 3.3(9) . . . . ?
C22 C23 C24 C25 -4.3(9) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C24 C25 C26 C21 7.7(8) . . . . ?
C24 C25 C26 N5 -177.6(5) . . . . ?
C22 C21 C26 C25 -8.4(8) . . . . ?
C3 C21 C26 C25 162.5(5) . . . . ?
C22 C21 C26 N5 176.8(5) . . . . ?
C3 C21 C26 N5 -12.3(7) . . . . ?
N5 C27 C28 C29 -176.9(5) . . . . ?
C32 C27 C28 C29 5.6(9) . . . . ?
C27 C28 C29 C30 -2.6(10) . . . . ?
C28 C29 C30 C31 -1.5(10) . . . . ?
C29 C30 C31 C32 2.5(10) . . . . ?
C30 C31 C32 C27 0.5(9) . . . . ?
C30 C31 C32 C7 -173.0(6) . . . . ?
C28 C27 C32 C31 -4.5(9) . . . . ?
N5 C27 C32 C31 177.9(5) . . . . ?
C28 C27 C32 C7 169.5(5) . . . . ?
N5 C27 C32 C7 -8.1(8) . . . . ?
C8 C7 C32 C31 -10.8(12) . . . . ?
C6 C7 C32 C31 162.1(6) . . . . ?
C8 C7 C32 C27 175.6(7) . . . . ?
C6 C7 C32 C27 -11.5(8) . . . . ?
C11 C10 C33 C38 98.6(8) . . . . ?
C9 C10 C33 C38 -89.8(8) . . . . ?
C11 C10 C33 C34 -82.0(8) . . . . ?
C9 C10 C33 C34 89.6(8) . . . . ?
C38 C33 C34 C35 2.7(10) . . . . ?
C10 C33 C34 C35 -176.7(6) . . . . ?
C33 C34 C35 C36 -1.8(9) . . . . ?
C33 C34 C35 C39 173.1(6) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C39 C35 C36 C37 -174.8(6) . . . . ?
C35 C36 C37 C38 1.0(10) . . . . ?
C35 C36 C37 C43 -177.7(6) . . . . ?
C34 C33 C38 C37 -1.7(10) . . . . ?
C10 C33 C38 C37 177.7(6) . . . . ?
C36 C37 C38 C33 -0.1(9) . . . . ?
C43 C37 C38 C33 178.7(6) . . . . ?
C34 C35 C39 C42 160.2(6) . . . . ?
C36 C35 C39 C42 -25.3(9) . . . . ?
C34 C35 C39 C41 -79.9(7) . . . . ?
C36 C35 C39 C41 94.6(7) . . . . ?
C34 C35 C39 C40 37.5(8) . . . . ?
C36 C35 C39 C40 -148.0(6) . . . . ?
C36 C37 C43 C46 -8.3(9) . . . . ?
C38 C37 C43 C46 172.9(7) . . . . ?
C36 C37 C43 C44 -130.5(7) . . . . ?
C38 C37 C43 C44 50.8(8) . . . . ?
C36 C37 C43 C45 110.8(8) . . . . ?
C38 C37 C43 C45 -67.9(8) . . . . ?
C16 C15 C47 C48 -79.1(7) . . . . ?
C14 C15 C47 C48 106.7(6) . . . . ?
C16 C15 C47 C52 100.1(7) . . . . ?
C14 C15 C47 C52 -74.1(7) . . . . ?
C52 C47 C48 C49 -0.3(8) . . . . ?
C15 C47 C48 C49 178.9(5) . . . . ?
C47 C48 C49 C50 0.7(8) . . . . ?
C47 C48 C49 C53 178.7(5) . . . . ?
C48 C49 C50 C51 -1.1(9) . . . . ?
C53 C49 C50 C51 -179.0(6) . . . . ?
C49 C50 C51 C52 1.0(10) . . . . ?
C49 C50 C51 C57 178.8(8) . . . . ?
C48 C47 C52 C51 0.2(9) . . . . ?
C15 C47 C52 C51 -179.1(6) . . . . ?
C50 C51 C52 C47 -0.5(10) . . . . ?
C57 C51 C52 C47 -178.4(7) . . . . ?
C48 C49 C53 C56 -176.3(5) . . . . ?
C50 C49 C53 C56 1.6(8) . . . . ?
C48 C49 C53 C55 -56.6(7) . . . . ?
C50 C49 C53 C55 121.3(6) . . . . ?
C48 C49 C53 C54 62.7(7) . . . . ?
C50 C49 C53 C54 -119.4(6) . . . . ?
C50 C51 C57 C59 0.5(14) . . . . ?
C52 C51 C57 C59 178.2(9) . . . . ?
C50 C51 C57 C60 125.1(9) . . . . ?
C52 C51 C57 C60 -57.1(12) . . . . ?
C50 C51 C57 C58 -117.3(9) . . . . ?
C52 C51 C57 C58 60.5(10) . . . . ?
C19 C20 C61 C62 70.5(7) . . . . ?
C1 C20 C61 C62 -110.3(6) . . . . ?
C19 C20 C61 C66 -109.2(6) . . . . ?
C1 C20 C61 C66 70.0(7) . . . . ?
C66 C61 C62 C63 0.2(9) . . . . ?
C20 C61 C62 C63 -179.5(5) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C61 C62 C63 C67 177.3(6) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C67 C63 C64 C65 -177.5(6) . . . . ?
C63 C64 C65 C66 0.3(9) . . . . ?
C63 C64 C65 C71 -175.8(6) . . . . ?
C64 C65 C66 C61 -1.1(9) . . . . ?
C71 C65 C66 C61 174.9(6) . . . . ?
C62 C61 C66 C65 0.9(9) . . . . ?
C20 C61 C66 C65 -179.4(5) . . . . ?
C62 C63 C67 C68 50.9(8) . . . . ?
C64 C63 C67 C68 -130.8(7) . . . . ?
C62 C63 C67 C69 -68.9(8) . . . . ?
C64 C63 C67 C69 109.5(7) . . . . ?
C62 C63 C67 C70 172.4(6) . . . . ?
C64 C63 C67 C70 -9.3(9) . . . . ?
C66 C65 C71 C74 148.9(7) . . . . ?
C64 C65 C71 C74 -35.2(10) . . . . ?
C66 C65 C71 C72 28.7(10) . . . . ?
C64 C65 C71 C72 -155.4(7) . . . . ?
C66 C65 C71 C73 -90.9(8) . . . . ?
C64 C65 C71 C73 85.1(8) . . . . ?
N6 C75 C76 C77 -1.5(6) . . . . ?
C94 C75 C76 C77 173.5(5) . . . . ?
N6 C75 C76 Cl3 179.8(4) . . . . ?
C94 C75 C76 Cl3 -5.2(9) . . . . ?
C75 C76 C77 C78 1.5(6) . . . . ?
Cl3 C76 C77 C78 -179.8(4) . . . . ?
C75 C76 C77 C95 172.1(6) . . . . ?
Cl3 C76 C77 C95 -9.2(10) . . . . ?
C76 C77 C78 N6 -1.1(6) . . . . ?
C95 C77 C78 N6 -173.5(5) . . . . ?
C76 C77 C78 C79 175.4(5) . . . . ?
C95 C77 C78 C79 2.9(8) . . . . ?
N6 C78 C79 C80 5.4(8) . . . . ?
C77 C78 C79 C80 -170.5(5) . . . . ?
N6 C78 C79 N10 179.6(5) . . . . ?
C77 C78 C79 N10 3.7(8) . . . . ?
C78 C79 C80 N7 2.1(9) . . . . ?
N10 C79 C80 N7 -172.0(5) . . . . ?
C78 C79 C80 C81 172.4(5) . . . . ?
N10 C79 C80 C81 -1.8(8) . . . . ?
N7 C80 C81 C82 3.9(6) . . . . ?
C79 C80 C81 C82 -167.6(5) . . . . ?
N7 C80 C81 C101 -172.3(5) . . . . ?
C79 C80 C81 C101 16.1(8) . . . . ?
C80 C81 C82 C83 -2.6(6) . . . . ?
C101 C81 C82 C83 172.6(6) . . . . ?
C80 C81 C82 Cl4 -179.5(4) . . . . ?
C101 C81 C82 Cl4 -4.3(10) . . . . ?
C81 C82 C83 N7 0.6(6) . . . . ?
Cl4 C82 C83 N7 177.3(4) . . . . ?
C81 C82 C83 C84 -173.0(5) . . . . ?
Cl4 C82 C83 C84 3.7(9) . . . . ?
N7 C83 C84 C85 -13.7(9) . . . . ?
C82 C83 C84 C85 159.0(6) . . . . ?
N7 C83 C84 C107 171.1(5) . . . . ?
C82 C83 C84 C107 -16.3(9) . . . . ?
C83 C84 C85 N8 5.5(9) . . . . ?
C107 C84 C85 N8 -179.1(5) . . . . ?
C83 C84 C85 C86 -167.4(6) . . . . ?
C107 C84 C85 C86 8.0(9) . . . . ?
C84 C85 C86 C87 170.7(6) . . . . ?
N8 C85 C86 C87 -3.2(7) . . . . ?
C85 C86 C87 C88 3.3(7) . . . . ?
C86 C87 C88 C89 171.9(6) . . . . ?
C86 C87 C88 N8 -2.5(8) . . . . ?
N8 C88 C89 C90 10.5(10) . . . . ?
C87 C88 C89 C90 -163.1(6) . . . . ?
N8 C88 C89 C121 172.3(12) . . . . ?
C87 C88 C89 C121 -1.3(15) . . . . ?
N8 C88 C89 C221 -173.9(8) . . . . ?
C87 C88 C89 C221 12.6(10) . . . . ?
C88 C89 C90 N9 -5.9(10) . . . . ?
C121 C89 C90 N9 -171.2(10) . . . . ?
C221 C89 C90 N9 179.2(8) . . . . ?
C88 C89 C90 C91 163.3(6) . . . . ?
C121 C89 C90 C91 -2.0(12) . . . . ?
C221 C89 C90 C91 -11.6(12) . . . . ?
N9 C90 C91 C92 4.2(7) . . . . ?
C89 C90 C91 C92 -166.4(6) . . . . ?
C90 C91 C92 C93 -3.8(7) . . . . ?
C91 C92 C93 C94 -173.6(6) . . . . ?
C91 C92 C93 N9 2.3(7) . . . . ?
N9 C93 C94 C75 -9.3(9) . . . . ?
C92 C93 C94 C75 165.8(5) . . . . ?
N9 C93 C94 C135 170.1(5) . . . . ?
C92 C93 C94 C135 -14.8(8) . . . . ?
N6 C75 C94 C93 10.5(8) . . . . ?
C76 C75 C94 C93 -163.9(5) . . . . ?
N6 C75 C94 C135 -169.0(5) . . . . ?
C76 C75 C94 C135 16.6(9) . . . . ?
C76 C77 C95 C96 5.9(10) . . . . ?
C78 C77 C95 C96 175.4(5) . . . . ?
C76 C77 C95 C100 -167.7(6) . . . . ?
C78 C77 C95 C100 1.9(8) . . . . ?
C100 C95 C96 C97 7.0(9) . . . . ?
C77 C95 C96 C97 -166.5(6) . . . . ?
C95 C96 C97 C98 1.7(9) . . . . ?
C96 C97 C98 C99 -4.6(9) . . . . ?
C97 C98 C99 C100 -1.5(9) . . . . ?
C98 C99 C100 C95 10.2(9) . . . . ?
C98 C99 C100 N10 -175.7(5) . . . . ?
C96 C95 C100 C99 -12.7(8) . . . . ?
C77 C95 C100 C99 161.3(5) . . . . ?
C96 C95 C100 N10 173.1(5) . . . . ?
C77 C95 C100 N10 -13.0(8) . . . . ?
C82 C81 C101 C102 173.3(6) . . . . ?
C80 C81 C101 C102 -12.0(8) . . . . ?
C82 C81 C101 C106 -11.4(11) . . . . ?
C80 C81 C101 C106 163.3(5) . . . . ?
C106 C101 C102 N10 178.7(5) . . . . ?
C81 C101 C102 N10 -5.7(8) . . . . ?
C106 C101 C102 C103 -5.0(8) . . . . ?
C81 C101 C102 C103 170.6(5) . . . . ?
C101 C102 C103 C104 6.9(9) . . . . ?
N10 C102 C103 C104 -176.9(6) . . . . ?
C102 C103 C104 C105 -3.9(10) . . . . ?
C103 C104 C105 C106 -0.8(10) . . . . ?
C104 C105 C106 C101 2.6(10) . . . . ?
C102 C101 C106 C105 0.5(9) . . . . ?
C81 C101 C106 C105 -174.8(6) . . . . ?
C85 C84 C107 C108 -70.0(8) . . . . ?
C83 C84 C107 C108 105.4(7) . . . . ?
C85 C84 C107 C112 111.9(7) . . . . ?
C83 C84 C107 C112 -72.6(8) . . . . ?
C112 C107 C108 C109 3.3(9) . . . . ?
C84 C107 C108 C109 -174.8(6) . . . . ?
C107 C108 C109 C110 -1.5(9) . . . . ?
C107 C108 C109 C113 173.4(6) . . . . ?
C108 C109 C110 C111 -0.6(10) . . . . ?
C113 C109 C110 C111 -175.5(6) . . . . ?
C109 C110 C111 C112 1.0(10) . . . . ?
C109 C110 C111 C117 179.9(7) . . . . ?
C108 C107 C112 C111 -2.9(10) . . . . ?
C84 C107 C112 C111 175.2(6) . . . . ?
C110 C111 C112 C107 0.8(10) . . . . ?
C117 C111 C112 C107 -178.1(6) . . . . ?
C110 C109 C113 C114 -163.5(6) . . . . ?
C108 C109 C113 C114 21.8(9) . . . . ?
C110 C109 C113 C116 -41.0(9) . . . . ?
C108 C109 C113 C116 144.3(7) . . . . ?
C110 C109 C113 C115 76.6(8) . . . . ?
C108 C109 C113 C115 -98.1(8) . . . . ?
C110 C111 C117 C118 -50.5(11) . . . . ?
C112 C111 C117 C118 128.4(8) . . . . ?
C110 C111 C117 C119 67.5(10) . . . . ?
C112 C111 C117 C119 -113.6(10) . . . . ?
C110 C111 C117 C120 -171.8(8) . . . . ?
C112 C111 C117 C120 7.1(11) . . . . ?
C93 C94 C135 C136 -107.6(7) . . . . ?
C75 C94 C135 C136 71.9(8) . . . . ?
C93 C94 C135 C140 72.0(8) . . . . ?
C75 C94 C135 C140 -108.5(7) . . . . ?
C140 C135 C136 C137 2.1(11) . . . . ?
C94 C135 C136 C137 -178.3(7) . . . . ?
C135 C136 C137 C138 -0.8(13) . . . . ?
C135 C136 C137 C141 176.1(9) . . . . ?
C136 C137 C138 C139 0.1(13) . . . . ?
C141 C137 C138 C139 -176.9(9) . . . . ?
C137 C138 C139 C140 -0.7(12) . . . . ?
C137 C138 C139 C145 -176.9(8) . . . . ?
C138 C139 C140 C135 2.0(10) . . . . ?
C145 C139 C140 C135 178.4(6) . . . . ?
C136 C135 C140 C139 -2.7(10) . . . . ?
C94 C135 C140 C139 177.7(6) . . . . ?
C138 C137 C141 C143 -160.1(10) . . . . ?
C136 C137 C141 C143 23.1(15) . . . . ?
C138 C137 C141 C144 -38.5(15) . . . . ?
C136 C137 C141 C144 144.7(11) . . . . ?
C138 C137 C141 C142 79.3(11) . . . . ?
C136 C137 C141 C142 -97.5(11) . . . . ?
C138 C139 C145 C148 -136.9(7) . . . . ?
C140 C139 C145 C148 46.9(9) . . . . ?
C138 C139 C145 C146 102.6(8) . . . . ?
C140 C139 C145 C146 -73.5(8) . . . . ?
C138 C139 C145 C147 -16.2(9) . . . . ?
C140 C139 C145 C147 167.6(6) . . . . ?
C5 C4 N1 C1 -177.3(5) . . . . ?
C3 C4 N1 C1 0.3(6) . . . . ?
C5 C4 N1 Ni1 1.9(8) . . . . ?
C3 C4 N1 Ni1 179.5(3) . . . . ?
C20 C1 N1 C4 -177.7(5) . . . . ?
C2 C1 N1 C4 -0.3(5) . . . . ?
C20 C1 N1 Ni1 3.2(7) . . . . ?
C2 C1 N1 Ni1 -179.5(4) . . . . ?
C5 C6 N2 C9 170.1(5) . . . . ?
C7 C6 N2 C9 -3.1(6) . . . . ?
C5 C6 N2 Ni1 -15.3(8) . . . . ?
C7 C6 N2 Ni1 171.6(4) . . . . ?
C10 C9 N2 C6 175.1(6) . . . . ?
C8 C9 N2 C6 0.3(6) . . . . ?
C10 C9 N2 Ni1 0.7(9) . . . . ?
C8 C9 N2 Ni1 -174.1(4) . . . . ?
C15 C14 N3 C11 -175.3(6) . . . . ?
C13 C14 N3 C11 0.5(6) . . . . ?
C15 C14 N3 Ni1 4.5(8) . . . . ?
C13 C14 N3 Ni1 -179.8(4) . . . . ?
C10 C11 N3 C14 -172.8(6) . . . . ?
C12 C11 N3 C14 2.2(7) . . . . ?
C10 C11 N3 Ni1 7.4(9) . . . . ?
C12 C11 N3 Ni1 -177.6(4) . . . . ?
C20 C19 N4 C16 174.9(5) . . . . ?
C18 C19 N4 C16 -1.5(6) . . . . ?
C20 C19 N4 Ni1 -9.0(8) . . . . ?
C18 C19 N4 Ni1 174.6(4) . . . . ?
C15 C16 N4 C19 168.9(5) . . . . ?
C17 C16 N4 C19 -0.5(6) . . . . ?
C15 C16 N4 Ni1 -7.2(8) . . . . ?
C17 C16 N4 Ni1 -176.6(4) . . . . ?
C4 C5 N5 C27 166.7(5) . . . . ?
C6 C5 N5 C27 -19.2(7) . . . . ?
C4 C5 N5 C26 -15.7(7) . . . . ?
C6 C5 N5 C26 158.4(5) . . . . ?
C28 C27 N5 C5 -153.7(5) . . . . ?
C32 C27 N5 C5 23.7(7) . . . . ?
C28 C27 N5 C26 28.7(8) . . . . ?
C32 C27 N5 C26 -153.8(5) . . . . ?
C25 C26 N5 C5 -154.1(5) . . . . ?
C21 C26 N5 C5 20.6(7) . . . . ?
C25 C26 N5 C27 23.5(7) . . . . ?
C21 C26 N5 C27 -161.9(5) . . . . ?
C79 C78 N6 C75 -176.0(5) . . . . ?
C77 C78 N6 C75 0.2(6) . . . . ?
C79 C78 N6 Ni2 4.2(8) . . . . ?
C77 C78 N6 Ni2 -179.6(4) . . . . ?
C76 C75 N6 C78 0.8(6) . . . . ?
C94 C75 N6 C78 -174.5(5) . . . . ?
C76 C75 N6 Ni2 -179.5(4) . . . . ?
C94 C75 N6 Ni2 5.3(8) . . . . ?
C79 C80 N7 C83 167.3(5) . . . . ?
C81 C80 N7 C83 -3.6(6) . . . . ?
C79 C80 N7 Ni2 -18.4(8) . . . . ?
C81 C80 N7 Ni2 170.7(4) . . . . ?
C84 C83 N7 C80 175.7(5) . . . . ?
C82 C83 N7 C80 1.8(6) . . . . ?
C84 C83 N7 Ni2 1.7(8) . . . . ?
C82 C83 N7 Ni2 -172.2(4) . . . . ?
C89 C88 N8 C85 -173.8(6) . . . . ?
C87 C88 N8 C85 0.5(7) . . . . ?
C89 C88 N8 Ni2 -0.6(9) . . . . ?
C87 C88 N8 Ni2 173.7(4) . . . . ?
C84 C85 N8 C88 -172.2(6) . . . . ?
C86 C85 N8 C88 1.6(6) . . . . ?
C84 C85 N8 Ni2 14.5(8) . . . . ?
C86 C85 N8 Ni2 -171.7(4) . . . . ?
C89 C90 N9 C93 167.7(6) . . . . ?
C91 C90 N9 C93 -2.7(6) . . . . ?
C89 C90 N9 Ni2 -8.4(8) . . . . ?
C91 C90 N9 Ni2 -178.8(4) . . . . ?
C94 C93 N9 C90 176.0(6) . . . . ?
C92 C93 N9 C90 0.3(6) . . . . ?
C94 C93 N9 Ni2 -7.8(8) . . . . ?
C92 C93 N9 Ni2 176.5(4) . . . . ?
C80 C79 N10 C102 -16.3(7) . . . . ?
C78 C79 N10 C102 169.4(5) . . . . ?
C80 C79 N10 C100 159.2(5) . . . . ?
C78 C79 N10 C100 -15.1(7) . . . . ?
C101 C102 N10 C79 20.2(7) . . . . ?
C103 C102 N10 C79 -156.0(5) . . . . ?
C101 C102 N10 C100 -155.4(5) . . . . ?
C103 C102 N10 C100 28.5(8) . . . . ?
C99 C100 N10 C79 -153.9(5) . . . . ?
C95 C100 N10 C79 20.1(7) . . . . ?
C99 C100 N10 C102 21.6(8) . . . . ?
C95 C100 N10 C102 -164.4(5) . . . . ?
C88 C89 C121 C126 113.6(14) . . . . ?
C90 C89 C121 C126 -82.5(14) . . . . ?
C88 C89 C121 C122 -53(3) . . . . ?
C90 C89 C121 C122 111(2) . . . . ?
C126 C121 C122 C123 8(4) . . . . ?
C89 C121 C122 C123 174(2) . . . . ?
C121 C122 C123 C124 -7(5) . . . . ?
C121 C122 C123 C127 175(2) . . . . ?
C122 C123 C124 C125 5(4) . . . . ?
C127 C123 C124 C125 -177.7(19) . . . . ?
C123 C124 C125 C126 -3(2) . . . . ?
C123 C124 C125 C131 -179.5(19) . . . . ?
C122 C121 C126 C125 -5(3) . . . . ?
C89 C121 C126 C125 -171.9(12) . . . . ?
C124 C125 C126 C121 2(2) . . . . ?
C131 C125 C126 C121 179.4(14) . . . . ?
C124 C123 C127 C129 -124(3) . . . . ?
C122 C123 C127 C129 53(3) . . . . ?
C124 C123 C127 C128 119(3) . . . . ?
C122 C123 C127 C128 -64(3) . . . . ?
C124 C123 C127 C130 -1(3) . . . . ?
C122 C123 C127 C130 177(3) . . . . ?
C88 C89 C221 C222 -108.8(13) . . . . ?
C90 C89 C221 C222 66.6(16) . . . . ?
C88 C89 C221 C150 65.8(13) . . . . ?
C90 C89 C221 C150 -118.9(11) . . . . ?
C150 C221 C222 C223 -1(3) . . . . ?
C89 C221 C222 C223 173.3(17) . . . . ?
C221 C222 C223 C152 1(3) . . . . ?
C221 C222 C223 C233 -176.9(17) . . . . ?
C236 C233 C223 C222 -13(3) . . . . ?
C235 C233 C223 C222 110(2) . . . . ?
C234 C233 C223 C222 -133(2) . . . . ?
C236 C233 C223 C152 168.2(18) . . . . ?
C235 C233 C223 C152 -69(2) . . . . ?
C234 C233 C223 C152 48(2) . . . . ?
C222 C221 C150 C151 -0.7(19) . . . . ?
C89 C221 C150 C151 -175.0(9) . . . . ?
C221 C150 C151 C152 2.6(16) . . . . ?
C221 C150 C151 C153 177.1(10) . . . . ?
C150 C151 C152 C223 -2(2) . . . . ?
C153 C151 C152 C223 -176.8(16) . . . . ?
C222 C223 C152 C151 0(3) . . . . ?
C233 C223 C152 C151 178.8(15) . . . . ?
C152 C151 C153 C156 -11.0(16) . . . . ?
C150 C151 C153 C156 174.8(11) . . . . ?
C152 C151 C153 C155 -132.2(12) . . . . ?
C150 C151 C153 C155 53.6(14) . . . . ?
C152 C151 C153 C154 111.1(13) . . . . ?
C150 C151 C153 C154 -63.1(14) . . . . ?
O3 Cl13 C158 Cl12 -145(2) 7 . . . ?
O3 Cl13 C158 Cl11 -33(4) 7 . . . ?
C124 C125 C131 C134 -119.5(16) . . . . ?
C126 C125 C131 C134 63.6(18) . . . . ?
C124 C125 C131 C133 6(2) . . . . ?
C126 C125 C131 C133 -170.4(14) . . . . ?
C124 C125 C131 C132 121.4(15) . . . . ?
C126 C125 C131 C132 -55.5(18) . . . . ?
C243 C242 O3 Cl13 -122(3) . . . 7 ?
C244 C242 O3 Cl13 -24(4) . . . 7 ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_50801NF
_database_code_depnum_ccdc_archive 'CCDC 1469160'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[9]+'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C74 H75 Cl2 N5 Ni), (Cl6 Sb), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C74.50 H76 Cl9 N5 Ni Sb'
_chemical_formula_weight         1540.91

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'
Cl Cl 0.3639 0.7018 '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'
Sb Sb -0.0562 5.8946 '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                   27.888(11)
_cell_length_b                   9.758(3)
_cell_length_c                   29.846(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.508(6)
_cell_angle_gamma                90
_cell_volume                     7448(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2489
_cell_measurement_theta_min      31.5
_cell_measurement_theta_max      67.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.500
_shelx_estimated_absorpt_T_min   0.146
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            49623
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         6.535
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13432
_reflns_number_gt                7487
_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)+(0.1300P)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         13432
_refine_ls_number_parameters     814
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_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
Sb1 Sb 0.07454(2) 0.68751(6) 0.32263(2) 0.0584(2) Uani 1 1 d . . . . .
Ni1 Ni 0.06751(4) 0.19282(12) 0.36893(4) 0.0428(3) Uani 1 1 d . . . . .
Cl1 Cl 0.00289(7) 0.6042(2) 0.33794(6) 0.0563(5) Uani 1 1 d . . . . .
Cl2 Cl 0.10326(7) 0.8067(2) 0.39787(7) 0.0628(5) Uani 1 1 d . . . . .
Cl3 Cl -0.13970(8) 0.4140(3) 0.32621(7) 0.0703(6) Uani 1 1 d . . . . .
Cl4 Cl 0.12486(9) 0.4956(2) 0.36374(8) 0.0686(6) Uani 1 1 d . . . . .
Cl5 Cl 0.19622(8) -0.0377(3) 0.55748(6) 0.0742(7) Uani 1 1 d . . . . .
Cl6 Cl 0.02341(10) 0.8779(2) 0.28267(8) 0.0751(6) Uani 1 1 d . . . . .
Cl7 Cl 0.04389(12) 0.5663(3) 0.24811(8) 0.0862(7) Uani 1 1 d . . . . .
Cl8 Cl 0.14659(12) 0.7743(3) 0.30980(12) 0.0994(9) Uani 1 1 d . . . . .
N1 N 0.0086(2) 0.2346(6) 0.4981(2) 0.0457(14) Uani 1 1 d . . . . .
N2 N 0.0359(2) 0.2198(6) 0.29922(19) 0.0457(14) Uani 1 1 d . . . . .
C1 C -0.0057(3) 0.2716(7) 0.4149(2) 0.0403(15) Uani 1 1 d . . . . .
N3 N 0.1334(2) 0.1493(6) 0.3653(2) 0.0467(14) Uani 1 1 d . . . . .
N4 N 0.0971(2) 0.1456(6) 0.43848(19) 0.0441(13) Uani 1 1 d . . . . .
N5 N 0.0025(2) 0.2521(6) 0.37320(19) 0.0419(13) Uani 1 1 d . . . . .
C2 C -0.0430(3) 0.2972(7) 0.3361(2) 0.0460(16) Uani 1 1 d . . . . .
C3 C 0.1451(3) 0.0835(8) 0.4658(2) 0.0481(17) Uani 1 1 d . . . . .
C4 C 0.0286(3) 0.0587(8) 0.6147(3) 0.0508(18) Uani 1 1 d . . . . .
H1 H 0.0109 0.0471 0.6358 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1458(3) 0.1638(8) 0.3253(2) 0.0494(18) Uani 1 1 d . . . . .
C6 C -0.0657(3) 0.3748(8) 0.4476(3) 0.0495(17) Uani 1 1 d . . . . .
C7 C -0.0310(3) 0.3316(8) 0.4936(3) 0.0492(18) Uani 1 1 d . . . . .
C8 C 0.1017(3) 0.0953(8) 0.5155(2) 0.0458(17) Uani 1 1 d . . . . .
C9 C -0.1036(3) 0.3378(8) 0.2489(3) 0.0518(19) Uani 1 1 d . . . . .
C10 C 0.2207(3) 0.1071(9) 0.3868(3) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.2561 0.0846 0.4061 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0725(3) 0.1529(7) 0.4700(2) 0.0409(16) Uani 1 1 d . . . . .
C12 C 0.2416(3) -0.1354(8) 0.4781(2) 0.0497(18) Uani 1 1 d . . . . .
H3 H 0.2121 -0.1901 0.4598 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1795(3) 0.1105(8) 0.4026(2) 0.0492(17) Uani 1 1 d . . . . .
C14 C -0.0246(3) 0.2338(8) 0.2203(2) 0.0527(18) Uani 1 1 d . . . . .
H4 H -0.0574 0.2450 0.1935 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0312(3) 0.1518(7) 0.5408(2) 0.0473(17) Uani 1 1 d . . . . .
C16 C 0.0585(3) 0.2012(8) 0.2660(2) 0.0512(18) Uani 1 1 d . . . . .
C17 C 0.1572(3) 0.0712(10) 0.2319(3) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.1635 -0.0047 0.2534 0.073 Uiso 1 1 calc R U . . .
C18 C 0.0796(3) 0.0882(8) 0.5518(2) 0.0468(17) Uani 1 1 d . . . . .
C19 C -0.0779(3) 0.3475(8) 0.3562(3) 0.0492(18) Uani 1 1 d . . . . .
C20 C 0.2009(3) 0.1411(9) 0.3397(3) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.2197 0.1490 0.3194 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2891(3) -0.1968(9) 0.5031(3) 0.0537(19) Uani 1 1 d . . . . .
C22 C 0.0782(3) 0.0065(8) 0.6278(2) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.0957 -0.0356 0.6588 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0540(3) 0.3333(8) 0.4061(2) 0.0482(17) Uani 1 1 d . . . . .
C24 C 0.1466(3) 0.0520(8) 0.5126(2) 0.0506(18) Uani 1 1 d . . . . .
C25 C -0.1070(3) 0.4659(9) 0.4436(3) 0.059(2) Uani 1 1 d . . . . .
H8 H -0.1314 0.4937 0.4123 0.070 Uiso 1 1 calc R U . . .
C26 C 0.0044(3) 0.1277(8) 0.5712(2) 0.0498(18) Uani 1 1 d . . . . .
H9 H -0.0305 0.1591 0.5617 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2799(3) 0.0874(9) 0.5056(3) 0.0559(19) Uani 1 1 d . . . . .
H10 H 0.2758 0.1838 0.5070 0.067 Uiso 1 1 calc R U . . .
C28 C -0.1080(3) 0.4715(9) 0.2341(3) 0.058(2) Uani 1 1 d . . . . .
H11 H -0.0780 0.5287 0.2460 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1361(3) 0.2935(9) 0.1678(3) 0.061(2) Uani 1 1 d . . . . .
C30 C -0.1468(3) 0.2527(8) 0.2301(3) 0.0528(18) Uani 1 1 d . . . . .
H12 H -0.1438 0.1595 0.2400 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0198(3) 0.2068(9) 0.2172(3) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.0254 0.1936 0.1880 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0158(3) 0.2437(8) 0.2710(3) 0.0515(18) Uani 1 1 d . . . . .
C33 C 0.2362(3) 0.0063(9) 0.4793(2) 0.0513(18) Uani 1 1 d . . . . .
C34 C -0.1116(3) 0.5132(9) 0.4846(3) 0.060(2) Uani 1 1 d . . . . .
H14 H -0.1403 0.5700 0.4818 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3294(3) 0.0291(9) 0.5298(3) 0.0539(19) Uani 1 1 d . . . . .
C36 C 0.1019(3) 0.0158(8) 0.5960(2) 0.0495(17) Uani 1 1 d . . . . .
H15 H 0.1347 -0.0282 0.6039 0.059 Uiso 1 1 calc R U . . .
C37 C -0.0342(3) 0.3931(8) 0.5353(3) 0.0514(18) Uani 1 1 d . . . . .
H16 H -0.0080 0.3743 0.5668 0.062 Uiso 1 1 calc R U . . .
C38 C -0.1556(4) 0.5258(9) 0.2018(3) 0.067(2) Uani 1 1 d . . . . .
C39 C 0.1307(3) 0.1828(9) 0.2379(3) 0.0555(19) Uani 1 1 d . . . . .
C40 C 0.1199(3) 0.2940(9) 0.2065(3) 0.0546(19) Uani 1 1 d . . . . .
H17 H 0.1015 0.3707 0.2113 0.066 Uiso 1 1 calc R U . . .
C41 C -0.0534(3) 0.2881(7) 0.2865(2) 0.0481(17) Uani 1 1 d . . . . .
C42 C 0.1106(3) 0.1833(8) 0.2777(3) 0.0523(18) Uani 1 1 d . . . . .
C43 C 0.1853(3) 0.0704(8) 0.4498(3) 0.0516(18) Uani 1 1 d . . . . .
C44 C 0.0924(5) 0.5261(14) 0.1419(5) 0.123(5) Uani 1 1 d . . . . .
H22 H 0.0612 0.4874 0.1445 0.185 Uiso 1 1 calc R U . . .
H23 H 0.1140 0.5715 0.1726 0.185 Uiso 1 1 calc R U . . .
H24 H 0.0818 0.5929 0.1152 0.185 Uiso 1 1 calc R U . . .
C45 C 0.0252(3) 0.2196(7) 0.4603(2) 0.0440(17) Uani 1 1 d . . . . .
C46 C -0.1935(3) 0.3010(9) 0.1976(3) 0.065(2) Uani 1 1 d . . . . .
C47 C 0.3325(3) -0.1120(8) 0.5287(3) 0.0527(18) Uani 1 1 d . . . . .
H18 H 0.3655 -0.1541 0.5461 0.063 Uiso 1 1 calc R U . . .
C48 C -0.0744(3) 0.4788(8) 0.5308(3) 0.057(2) Uani 1 1 d . . . . .
H19 H -0.0771 0.5153 0.5592 0.068 Uiso 1 1 calc R U . . .
C49 C 0.2060(4) -0.0541(10) 0.1864(3) 0.070(2) Uani 1 1 d . . . . .
C50 C 0.1754(3) 0.0673(10) 0.1942(3) 0.068(2) Uani 1 1 d . . . . .
C51 C 0.3763(3) 0.1214(10) 0.5545(3) 0.071(2) Uani 1 1 d . . . . .
C52 C 0.0863(6) 0.3617(14) 0.0804(4) 0.122(5) Uani 1 1 d . . . . .
H25 H 0.0546 0.3231 0.0821 0.183 Uiso 1 1 calc R U . . .
H26 H 0.0768 0.4386 0.0574 0.183 Uiso 1 1 calc R U . . .
H27 H 0.1040 0.2910 0.0692 0.183 Uiso 1 1 calc R U . . .
C53 C 0.3837(4) 0.2070(11) 0.5140(4) 0.083(3) Uani 1 1 d . . . . .
H28 H 0.3518 0.2594 0.4961 0.124 Uiso 1 1 calc R U . . .
H29 H 0.4132 0.2702 0.5289 0.124 Uiso 1 1 calc R U . . .
H30 H 0.3909 0.1456 0.4914 0.124 Uiso 1 1 calc R U . . .
C54 C 0.1633(3) 0.1824(10) 0.1632(3) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.1749 0.1825 0.1373 0.081 Uiso 1 1 calc R U . . .
C55 C 0.2750(5) -0.3991(10) 0.4481(4) 0.090(3) Uani 1 1 d . . . . .
H31 H 0.2396 -0.3648 0.4294 0.135 Uiso 1 1 calc R U . . .
H32 H 0.2988 -0.3621 0.4343 0.135 Uiso 1 1 calc R U . . .
H33 H 0.2751 -0.4994 0.4465 0.135 Uiso 1 1 calc R U . . .
C56 C 0.2931(3) -0.3538(9) 0.5012(3) 0.061(2) Uani 1 1 d . . . . .
C57 C -0.1382(4) 0.7621(10) 0.2364(4) 0.084(3) Uani 1 1 d . . . . .
H34 H -0.1041 0.7274 0.2590 0.126 Uiso 1 1 calc R U . . .
H35 H -0.1348 0.8583 0.2288 0.126 Uiso 1 1 calc R U . . .
H36 H -0.1634 0.7545 0.2517 0.126 Uiso 1 1 calc R U . . .
C58 C 0.1694(5) 0.4685(16) 0.1277(6) 0.148(6) Uani 1 1 d . . . . .
H37 H 0.1894 0.3944 0.1210 0.222 Uiso 1 1 calc R U . . .
H38 H 0.1590 0.5353 0.1009 0.222 Uiso 1 1 calc R U . . .
H39 H 0.1912 0.5139 0.1584 0.222 Uiso 1 1 calc R U . . .
C59 C 0.2160(4) -0.1644(10) 0.2255(3) 0.077(3) Uani 1 1 d . . . . .
H40 H 0.2354 -0.1244 0.2579 0.115 Uiso 1 1 calc R U . . .
H41 H 0.1825 -0.2002 0.2239 0.115 Uiso 1 1 calc R U . . .
H42 H 0.2364 -0.2391 0.2199 0.115 Uiso 1 1 calc R U . . .
C60 C -0.2416(4) 0.2069(11) 0.1774(5) 0.095(3) Uani 1 1 d . U . . .
C61 C 0.3665(4) 0.2175(11) 0.5905(3) 0.081(3) Uani 1 1 d . . . . .
H43 H 0.3341 0.2688 0.5733 0.121 Uiso 1 1 calc R U . . .
H44 H 0.3633 0.1636 0.6168 0.121 Uiso 1 1 calc R U . . .
H45 H 0.3958 0.2817 0.6043 0.121 Uiso 1 1 calc R U . . .
C62 C -0.1574(5) 0.6774(10) 0.1892(3) 0.089(3) Uani 1 1 d . . . . .
C63 C 0.2600(4) -0.0017(11) 0.1912(3) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.2790 0.0356 0.2241 0.123 Uiso 1 1 calc R U . . .
H47 H 0.2800 -0.0776 0.1856 0.123 Uiso 1 1 calc R U . . .
H48 H 0.2554 0.0704 0.1669 0.123 Uiso 1 1 calc R U . . .
C64 C -0.2922(4) 0.2775(12) 0.1663(4) 0.091(3) Uani 1 1 d . U . . .
H49 H -0.2916 0.3222 0.1959 0.137 Uiso 1 1 calc R U . . .
H50 H -0.2976 0.3467 0.1409 0.137 Uiso 1 1 calc R U . . .
H51 H -0.3207 0.2105 0.1547 0.137 Uiso 1 1 calc R U . . .
C65 C -0.1969(4) 0.4364(10) 0.1852(3) 0.080(3) Uani 1 1 d . . . . .
H21 H -0.2299 0.4708 0.1638 0.096 Uiso 1 1 calc R U . . .
C66 C 0.1760(4) -0.1122(10) 0.1357(3) 0.076(3) Uani 1 1 d . . . . .
H52 H 0.1701 -0.0398 0.1113 0.114 Uiso 1 1 calc R U . . .
H53 H 0.1961 -0.1866 0.1296 0.114 Uiso 1 1 calc R U . . .
H54 H 0.1422 -0.1477 0.1336 0.114 Uiso 1 1 calc R U . . .
C67 C 0.1234(3) 0.4126(10) 0.1316(3) 0.065(2) Uani 1 1 d . . . . .
C68 C -0.1153(7) 0.7074(13) 0.1671(5) 0.139(6) Uani 1 1 d . . . . .
H55 H -0.0809 0.6755 0.1900 0.209 Uiso 1 1 calc R U . . .
H56 H -0.1252 0.6590 0.1360 0.209 Uiso 1 1 calc R U . . .
H57 H -0.1139 0.8061 0.1618 0.209 Uiso 1 1 calc R U . . .
C69 C 0.2551(5) -0.4192(11) 0.5205(4) 0.102(4) Uani 1 1 d . . . . .
H58 H 0.2650 -0.3932 0.5547 0.152 Uiso 1 1 calc R U . . .
H59 H 0.2195 -0.3872 0.5010 0.152 Uiso 1 1 calc R U . . .
H60 H 0.2564 -0.5192 0.5180 0.152 Uiso 1 1 calc R U . . .
C70 C 0.4259(4) 0.0432(13) 0.5808(6) 0.127(5) Uani 1 1 d . . . . .
H61 H 0.4548 0.1076 0.5960 0.190 Uiso 1 1 calc R U . . .
H62 H 0.4220 -0.0141 0.6062 0.190 Uiso 1 1 calc R U . . .
H63 H 0.4332 -0.0151 0.5576 0.190 Uiso 1 1 calc R U . . .
C71 C -0.2385(5) 0.0945(15) 0.2145(8) 0.186(9) Uani 1 1 d . U . . .
H64 H -0.2057 0.0437 0.2234 0.279 Uiso 1 1 calc R U . . .
H65 H -0.2398 0.1365 0.2438 0.279 Uiso 1 1 calc R U . . .
H66 H -0.2681 0.0315 0.2000 0.279 Uiso 1 1 calc R U . . .
C72 C -0.2077(7) 0.7254(14) 0.1548(6) 0.201(11) Uani 1 1 d . . . . .
H67 H -0.2056 0.8234 0.1487 0.301 Uiso 1 1 calc R U . . .
H68 H -0.2176 0.6748 0.1240 0.301 Uiso 1 1 calc R U . . .
H69 H -0.2340 0.7104 0.1683 0.301 Uiso 1 1 calc R U . . .
C73 C 0.3483(5) -0.4050(11) 0.5320(4) 0.104(4) Uani 1 1 d . . . . .
H70 H 0.3588 -0.3744 0.5658 0.155 Uiso 1 1 calc R U . . .
H71 H 0.3489 -0.5053 0.5310 0.155 Uiso 1 1 calc R U . . .
H72 H 0.3727 -0.3681 0.5188 0.155 Uiso 1 1 calc R U . . .
C79 C -0.2436(6) 0.140(2) 0.1318(7) 0.190(9) Uani 1 1 d . U . . .
H73 H -0.2104 0.0928 0.1385 0.285 Uiso 1 1 calc R U . . .
H74 H -0.2723 0.0737 0.1204 0.285 Uiso 1 1 calc R U . . .
H75 H -0.2493 0.2099 0.1066 0.285 Uiso 1 1 calc R U . . .
C81 C 0.9891(12) 0.086(3) 0.9368(9) 0.125(9) Uiso 0.5 1 d D . P A 2
H76 H 1.0241 0.1277 0.9461 0.150 Uiso 0.5 1 calc R U P A 2
H77 H 0.9640 0.1596 0.9354 0.150 Uiso 0.5 1 calc R U P A 2
Cl11 Cl 0.9907(19) -0.034(5) 0.9787(13) 0.55(2) Uiso 0.5 1 d D . P A 2
Cl12 Cl 0.9701(5) 0.0084(13) 0.8805(5) 0.202(4) Uiso 0.5 1 d D . 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
Sb1 Cl8 2.348(2) . ?
Sb1 Cl6 2.356(3) . ?
Sb1 Cl7 2.358(2) . ?
Sb1 Cl1 2.365(2) . ?
Sb1 Cl2 2.367(2) . ?
Sb1 Cl4 2.368(2) . ?
Ni1 N2 1.927(5) . ?
Ni1 N3 1.929(6) . ?
Ni1 N5 1.954(6) . ?
Ni1 N4 1.959(5) . ?
Cl3 C19 1.720(7) . ?
Cl5 C24 1.732(7) . ?
N1 C45 1.388(8) . ?
N1 C7 1.419(9) . ?
N1 C15 1.424(9) . ?
N2 C32 1.371(10) . ?
N2 C16 1.381(8) . ?
C1 N5 1.365(8) . ?
C1 C45 1.382(9) . ?
C1 C23 1.401(10) . ?
N3 C13 1.377(9) . ?
N3 C5 1.378(8) . ?
N4 C11 1.369(8) . ?
N4 C3 1.398(9) . ?
N5 C2 1.383(9) . ?
C2 C41 1.394(9) . ?
C2 C19 1.420(10) . ?
C3 C43 1.389(10) . ?
C3 C24 1.413(9) . ?
C4 C26 1.375(10) . ?
C4 C22 1.377(11) . ?
C5 C42 1.381(10) . ?
C5 C20 1.437(11) . ?
C6 C7 1.395(10) . ?
C6 C25 1.422(11) . ?
C6 C23 1.457(9) . ?
C7 C37 1.415(10) . ?
C8 C24 1.357(10) . ?
C8 C11 1.393(9) . ?
C8 C18 1.445(9) . ?
C9 C28 1.367(11) . ?
C9 C30 1.384(11) . ?
C9 C41 1.484(11) . ?
C10 C20 1.329(11) . ?
C10 C13 1.406(10) . ?
C11 C45 1.395(10) . ?
C12 C21 1.372(11) . ?
C12 C33 1.393(11) . ?
C13 C43 1.409(10) . ?
C14 C31 1.308(10) . ?
C14 C32 1.437(10) . ?
C15 C18 1.401(10) . ?
C15 C26 1.407(9) . ?
C16 C42 1.365(11) . ?
C16 C31 1.428(10) . ?
C17 C39 1.369(11) . ?
C17 C50 1.406(10) . ?
C18 C36 1.404(10) . ?
C19 C23 1.375(10) . ?
C21 C47 1.413(11) . ?
C21 C56 1.539(12) . ?
C22 C36 1.360(10) . ?
C25 C34 1.361(11) . ?
C27 C35 1.398(11) . ?
C27 C33 1.401(11) . ?
C28 C38 1.396(12) . ?
C29 C54 1.361(12) . ?
C29 C40 1.397(10) . ?
C29 C67 1.529(12) . ?
C30 C46 1.361(11) . ?
C32 C41 1.372(10) . ?
C33 C43 1.477(10) . ?
C34 C48 1.396(11) . ?
C35 C47 1.381(11) . ?
C35 C51 1.517(12) . ?
C37 C48 1.362(11) . ?
C38 C65 1.371(13) . ?
C38 C62 1.522(13) . ?
C39 C40 1.387(11) . ?
C39 C42 1.500(9) . ?
C44 C67 1.510(15) . ?
C46 C65 1.365(13) . ?
C46 C60 1.537(13) . ?
C49 C66 1.515(13) . ?
C49 C59 1.531(12) . ?
C49 C50 1.533(13) . ?
C49 C63 1.543(13) . ?
C50 C54 1.407(12) . ?
C51 C70 1.498(14) . ?
C51 C61 1.531(14) . ?
C51 C53 1.549(13) . ?
C52 C67 1.547(14) . ?
C55 C56 1.526(12) . ?
C56 C73 1.529(13) . ?
C56 C69 1.531(12) . ?
C57 C62 1.534(13) . ?
C58 C67 1.441(14) . ?
C60 C64 1.483(14) . ?
C60 C79 1.490(19) . ?
C60 C71 1.537(19) . ?
C62 C72 1.447(17) . ?
C62 C68 1.584(19) . ?
C81 Cl11 1.70(3) . ?
C81 Cl12 1.72(2) . ?
Cl11 Cl11 1.34(8) 3_757 ?

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
Cl8 Sb1 Cl6 91.01(10) . . ?
Cl8 Sb1 Cl7 92.23(10) . . ?
Cl6 Sb1 Cl7 89.97(9) . . ?
Cl8 Sb1 Cl1 178.14(9) . . ?
Cl6 Sb1 Cl1 88.94(8) . . ?
Cl7 Sb1 Cl1 89.63(8) . . ?
Cl8 Sb1 Cl2 89.41(9) . . ?
Cl6 Sb1 Cl2 90.02(8) . . ?
Cl7 Sb1 Cl2 178.36(8) . . ?
Cl1 Sb1 Cl2 88.73(7) . . ?
Cl8 Sb1 Cl4 90.05(10) . . ?
Cl6 Sb1 Cl4 178.81(7) . . ?
Cl7 Sb1 Cl4 90.53(9) . . ?
Cl1 Sb1 Cl4 89.99(8) . . ?
Cl2 Sb1 Cl4 89.46(8) . . ?
N2 Ni1 N3 90.3(2) . . ?
N2 Ni1 N5 89.6(2) . . ?
N3 Ni1 N5 175.4(3) . . ?
N2 Ni1 N4 174.0(3) . . ?
N3 Ni1 N4 90.0(2) . . ?
N5 Ni1 N4 90.6(2) . . ?
C45 N1 C7 119.5(6) . . ?
C45 N1 C15 119.6(6) . . ?
C7 N1 C15 120.9(5) . . ?
C32 N2 C16 104.6(6) . . ?
C32 N2 Ni1 127.0(4) . . ?
C16 N2 Ni1 127.9(5) . . ?
N5 C1 C45 125.3(6) . . ?
N5 C1 C23 112.9(6) . . ?
C45 C1 C23 121.2(6) . . ?
C13 N3 C5 104.5(6) . . ?
C13 N3 Ni1 128.3(4) . . ?
C5 N3 Ni1 126.9(5) . . ?
C11 N4 C3 104.3(5) . . ?
C11 N4 Ni1 127.0(5) . . ?
C3 N4 Ni1 128.4(4) . . ?
C1 N5 C2 104.5(5) . . ?
C1 N5 Ni1 126.7(5) . . ?
C2 N5 Ni1 128.4(4) . . ?
N5 C2 C41 124.4(6) . . ?
N5 C2 C19 109.7(6) . . ?
C41 C2 C19 125.8(7) . . ?
C43 C3 N4 123.8(6) . . ?
C43 C3 C24 127.5(7) . . ?
N4 C3 C24 108.4(6) . . ?
C26 C4 C22 120.6(7) . . ?
N3 C5 C42 125.9(7) . . ?
N3 C5 C20 109.4(6) . . ?
C42 C5 C20 124.4(6) . . ?
C7 C6 C25 119.4(7) . . ?
C7 C6 C23 116.8(6) . . ?
C25 C6 C23 123.5(7) . . ?
C6 C7 C37 118.4(7) . . ?
C6 C7 N1 120.2(6) . . ?
C37 C7 N1 121.3(7) . . ?
C24 C8 C11 104.9(5) . . ?
C24 C8 C18 135.5(6) . . ?
C11 C8 C18 119.5(6) . . ?
C28 C9 C30 119.3(7) . . ?
C28 C9 C41 119.5(7) . . ?
C30 C9 C41 121.1(7) . . ?
C20 C10 C13 107.3(7) . . ?
N4 C11 C8 113.1(6) . . ?
N4 C11 C45 125.0(6) . . ?
C8 C11 C45 121.8(6) . . ?
C21 C12 C33 120.7(7) . . ?
N3 C13 C10 111.2(6) . . ?
N3 C13 C43 125.5(6) . . ?
C10 C13 C43 123.2(7) . . ?
C31 C14 C32 108.7(7) . . ?
C18 C15 C26 119.0(6) . . ?
C18 C15 N1 120.2(6) . . ?
C26 C15 N1 120.8(7) . . ?
C42 C16 N2 125.3(6) . . ?
C42 C16 C31 124.0(6) . . ?
N2 C16 C31 110.7(6) . . ?
C39 C17 C50 120.9(8) . . ?
C15 C18 C36 117.9(6) . . ?
C15 C18 C8 117.5(6) . . ?
C36 C18 C8 124.5(6) . . ?
C23 C19 C2 107.7(6) . . ?
C23 C19 Cl3 123.7(5) . . ?
C2 C19 Cl3 128.6(5) . . ?
C10 C20 C5 107.4(6) . . ?
C12 C21 C47 118.2(8) . . ?
C12 C21 C56 118.8(7) . . ?
C47 C21 C56 123.0(7) . . ?
C36 C22 C4 119.3(7) . . ?
C19 C23 C1 105.1(6) . . ?
C19 C23 C6 135.6(7) . . ?
C1 C23 C6 119.0(6) . . ?
C8 C24 C3 109.4(6) . . ?
C8 C24 Cl5 125.5(5) . . ?
C3 C24 Cl5 125.0(6) . . ?
C34 C25 C6 120.1(8) . . ?
C4 C26 C15 120.3(7) . . ?
C35 C27 C33 121.2(8) . . ?
C9 C28 C38 121.6(8) . . ?
C54 C29 C40 117.5(7) . . ?
C54 C29 C67 121.0(7) . . ?
C40 C29 C67 121.4(8) . . ?
C46 C30 C9 120.8(8) . . ?
C14 C31 C16 106.6(6) . . ?
N2 C32 C41 127.3(7) . . ?
N2 C32 C14 109.3(6) . . ?
C41 C32 C14 122.9(7) . . ?
C12 C33 C27 119.7(7) . . ?
C12 C33 C43 119.5(7) . . ?
C27 C33 C43 120.6(7) . . ?
C25 C34 C48 120.4(8) . . ?
C47 C35 C27 117.0(7) . . ?
C47 C35 C51 123.5(7) . . ?
C27 C35 C51 119.5(8) . . ?
C22 C36 C18 122.3(7) . . ?
C48 C37 C7 120.8(7) . . ?
C65 C38 C28 115.9(8) . . ?
C65 C38 C62 126.1(8) . . ?
C28 C38 C62 118.0(8) . . ?
C17 C39 C40 121.0(7) . . ?
C17 C39 C42 120.0(7) . . ?
C40 C39 C42 119.0(7) . . ?
C39 C40 C29 120.2(8) . . ?
C32 C41 C2 121.0(7) . . ?
C32 C41 C9 117.8(6) . . ?
C2 C41 C9 121.0(6) . . ?
C16 C42 C5 121.8(6) . . ?
C16 C42 C39 119.6(7) . . ?
C5 C42 C39 118.5(7) . . ?
C3 C43 C13 122.2(7) . . ?
C3 C43 C33 123.4(6) . . ?
C13 C43 C33 114.4(6) . . ?
C1 C45 N1 118.7(6) . . ?
C1 C45 C11 122.9(6) . . ?
N1 C45 C11 118.4(6) . . ?
C30 C46 C65 118.0(8) . . ?
C30 C46 C60 120.7(9) . . ?
C65 C46 C60 121.2(8) . . ?
C35 C47 C21 123.2(7) . . ?
C37 C48 C34 120.2(7) . . ?
C66 C49 C59 111.0(8) . . ?
C66 C49 C50 108.7(7) . . ?
C59 C49 C50 111.7(6) . . ?
C66 C49 C63 110.4(6) . . ?
C59 C49 C63 106.8(8) . . ?
C50 C49 C63 108.2(8) . . ?
C17 C50 C54 115.8(8) . . ?
C17 C50 C49 122.9(8) . . ?
C54 C50 C49 121.2(7) . . ?
C70 C51 C35 113.0(8) . . ?
C70 C51 C61 109.3(9) . . ?
C35 C51 C61 110.0(7) . . ?
C70 C51 C53 107.6(9) . . ?
C35 C51 C53 107.4(7) . . ?
C61 C51 C53 109.5(8) . . ?
C29 C54 C50 124.5(7) . . ?
C55 C56 C73 111.4(8) . . ?
C55 C56 C69 106.2(8) . . ?
C73 C56 C69 108.7(8) . . ?
C55 C56 C21 109.1(7) . . ?
C73 C56 C21 111.9(8) . . ?
C69 C56 C21 109.4(7) . . ?
C64 C60 C79 108.3(11) . . ?
C64 C60 C46 114.4(9) . . ?
C79 C60 C46 109.2(10) . . ?
C64 C60 C71 105.6(10) . . ?
C79 C60 C71 108.5(13) . . ?
C46 C60 C71 110.7(10) . . ?
C72 C62 C38 114.6(10) . . ?
C72 C62 C57 111.3(11) . . ?
C38 C62 C57 109.4(8) . . ?
C72 C62 C68 108.3(12) . . ?
C38 C62 C68 108.9(9) . . ?
C57 C62 C68 103.8(9) . . ?
C46 C65 C38 124.2(8) . . ?
C58 C67 C44 109.9(10) . . ?
C58 C67 C29 112.5(9) . . ?
C44 C67 C29 113.8(7) . . ?
C58 C67 C52 107.9(10) . . ?
C44 C67 C52 102.9(10) . . ?
C29 C67 C52 109.2(8) . . ?
Cl11 C81 Cl12 109(2) . . ?
Cl11 Cl11 C81 104(5) 3_757 . ?

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
C45 C1 N5 C2 168.0(7) . . . . ?
C23 C1 N5 C2 -2.7(8) . . . . ?
C45 C1 N5 Ni1 -18.0(10) . . . . ?
C23 C1 N5 Ni1 171.3(5) . . . . ?
C1 N5 C2 C41 -175.6(7) . . . . ?
Ni1 N5 C2 C41 10.5(10) . . . . ?
C1 N5 C2 C19 1.7(8) . . . . ?
Ni1 N5 C2 C19 -172.1(5) . . . . ?
C11 N4 C3 C43 -172.1(7) . . . . ?
Ni1 N4 C3 C43 14.3(11) . . . . ?
C11 N4 C3 C24 1.8(8) . . . . ?
Ni1 N4 C3 C24 -171.8(5) . . . . ?
C13 N3 C5 C42 170.6(8) . . . . ?
Ni1 N3 C5 C42 -15.2(11) . . . . ?
C13 N3 C5 C20 -3.4(8) . . . . ?
Ni1 N3 C5 C20 170.8(5) . . . . ?
C25 C6 C7 C37 -7.7(11) . . . . ?
C23 C6 C7 C37 166.5(7) . . . . ?
C25 C6 C7 N1 176.3(7) . . . . ?
C23 C6 C7 N1 -9.5(11) . . . . ?
C45 N1 C7 C6 23.1(10) . . . . ?
C15 N1 C7 C6 -156.5(7) . . . . ?
C45 N1 C7 C37 -152.8(7) . . . . ?
C15 N1 C7 C37 27.6(10) . . . . ?
C3 N4 C11 C8 -1.7(8) . . . . ?
Ni1 N4 C11 C8 172.0(5) . . . . ?
C3 N4 C11 C45 173.5(7) . . . . ?
Ni1 N4 C11 C45 -12.8(10) . . . . ?
C24 C8 C11 N4 0.9(9) . . . . ?
C18 C8 C11 N4 -176.5(6) . . . . ?
C24 C8 C11 C45 -174.5(7) . . . . ?
C18 C8 C11 C45 8.2(11) . . . . ?
C5 N3 C13 C10 2.7(9) . . . . ?
Ni1 N3 C13 C10 -171.4(6) . . . . ?
C5 N3 C13 C43 -173.4(8) . . . . ?
Ni1 N3 C13 C43 12.4(12) . . . . ?
C20 C10 C13 N3 -1.0(10) . . . . ?
C20 C10 C13 C43 175.3(8) . . . . ?
C45 N1 C15 C18 19.7(10) . . . . ?
C7 N1 C15 C18 -160.7(7) . . . . ?
C45 N1 C15 C26 -157.4(7) . . . . ?
C7 N1 C15 C26 22.1(10) . . . . ?
C32 N2 C16 C42 175.5(8) . . . . ?
Ni1 N2 C16 C42 -12.5(11) . . . . ?
C32 N2 C16 C31 -2.9(8) . . . . ?
Ni1 N2 C16 C31 169.1(5) . . . . ?
C26 C15 C18 C36 -7.2(11) . . . . ?
N1 C15 C18 C36 175.6(7) . . . . ?
C26 C15 C18 C8 169.4(7) . . . . ?
N1 C15 C18 C8 -7.8(10) . . . . ?
C24 C8 C18 C15 177.9(8) . . . . ?
C11 C8 C18 C15 -5.8(11) . . . . ?
C24 C8 C18 C36 -5.7(14) . . . . ?
C11 C8 C18 C36 170.6(7) . . . . ?
N5 C2 C19 C23 -0.2(9) . . . . ?
C41 C2 C19 C23 177.1(7) . . . . ?
N5 C2 C19 Cl3 -179.5(6) . . . . ?
C41 C2 C19 Cl3 -2.2(12) . . . . ?
C13 C10 C20 C5 -1.2(10) . . . . ?
N3 C5 C20 C10 3.0(10) . . . . ?
C42 C5 C20 C10 -171.1(8) . . . . ?
C33 C12 C21 C47 -1.8(10) . . . . ?
C33 C12 C21 C56 179.2(6) . . . . ?
C26 C4 C22 C36 -4.3(12) . . . . ?
C2 C19 C23 C1 -1.4(8) . . . . ?
Cl3 C19 C23 C1 178.0(6) . . . . ?
C2 C19 C23 C6 173.1(8) . . . . ?
Cl3 C19 C23 C6 -7.5(14) . . . . ?
N5 C1 C23 C19 2.7(9) . . . . ?
C45 C1 C23 C19 -168.5(7) . . . . ?
N5 C1 C23 C6 -173.0(6) . . . . ?
C45 C1 C23 C6 15.8(11) . . . . ?
C7 C6 C23 C19 176.6(8) . . . . ?
C25 C6 C23 C19 -9.5(14) . . . . ?
C7 C6 C23 C1 -9.4(11) . . . . ?
C25 C6 C23 C1 164.5(7) . . . . ?
C11 C8 C24 C3 0.4(9) . . . . ?
C18 C8 C24 C3 177.0(8) . . . . ?
C11 C8 C24 Cl5 -175.8(6) . . . . ?
C18 C8 C24 Cl5 0.8(14) . . . . ?
C43 C3 C24 C8 172.3(8) . . . . ?
N4 C3 C24 C8 -1.4(9) . . . . ?
C43 C3 C24 Cl5 -11.5(12) . . . . ?
N4 C3 C24 Cl5 174.8(5) . . . . ?
C7 C6 C25 C34 1.8(12) . . . . ?
C23 C6 C25 C34 -171.9(8) . . . . ?
C22 C4 C26 C15 -3.3(11) . . . . ?
C18 C15 C26 C4 9.1(11) . . . . ?
N1 C15 C26 C4 -173.8(7) . . . . ?
C30 C9 C28 C38 2.4(11) . . . . ?
C41 C9 C28 C38 -174.8(7) . . . . ?
C28 C9 C30 C46 -0.8(11) . . . . ?
C41 C9 C30 C46 176.4(7) . . . . ?
C32 C14 C31 C16 -1.0(9) . . . . ?
C42 C16 C31 C14 -175.9(8) . . . . ?
N2 C16 C31 C14 2.5(9) . . . . ?
C16 N2 C32 C41 -169.6(8) . . . . ?
Ni1 N2 C32 C41 18.3(11) . . . . ?
C16 N2 C32 C14 2.3(8) . . . . ?
Ni1 N2 C32 C14 -169.9(5) . . . . ?
C31 C14 C32 N2 -0.8(9) . . . . ?
C31 C14 C32 C41 171.5(8) . . . . ?
C21 C12 C33 C27 1.1(10) . . . . ?
C21 C12 C33 C43 176.5(6) . . . . ?
C35 C27 C33 C12 1.6(10) . . . . ?
C35 C27 C33 C43 -173.7(6) . . . . ?
C6 C25 C34 C48 3.4(12) . . . . ?
C33 C27 C35 C47 -3.4(10) . . . . ?
C33 C27 C35 C51 175.2(7) . . . . ?
C4 C22 C36 C18 6.0(12) . . . . ?
C15 C18 C36 C22 -0.2(11) . . . . ?
C8 C18 C36 C22 -176.6(7) . . . . ?
C6 C7 C37 C48 8.6(11) . . . . ?
N1 C7 C37 C48 -175.4(7) . . . . ?
C9 C28 C38 C65 -1.4(12) . . . . ?
C9 C28 C38 C62 177.1(8) . . . . ?
C50 C17 C39 C40 1.4(13) . . . . ?
C50 C17 C39 C42 178.6(8) . . . . ?
C17 C39 C40 C29 0.1(12) . . . . ?
C42 C39 C40 C29 -177.1(8) . . . . ?
C54 C29 C40 C39 -1.3(13) . . . . ?
C67 C29 C40 C39 178.1(8) . . . . ?
N2 C32 C41 C2 -8.6(12) . . . . ?
C14 C32 C41 C2 -179.4(7) . . . . ?
N2 C32 C41 C9 166.0(7) . . . . ?
C14 C32 C41 C9 -4.8(11) . . . . ?
N5 C2 C41 C32 -6.2(11) . . . . ?
C19 C2 C41 C32 176.9(7) . . . . ?
N5 C2 C41 C9 179.4(7) . . . . ?
C19 C2 C41 C9 2.5(11) . . . . ?
C28 C9 C41 C32 -85.9(9) . . . . ?
C30 C9 C41 C32 96.8(9) . . . . ?
C28 C9 C41 C2 88.7(9) . . . . ?
C30 C9 C41 C2 -88.5(9) . . . . ?
N2 C16 C42 C5 8.9(13) . . . . ?
C31 C16 C42 C5 -172.9(8) . . . . ?
N2 C16 C42 C39 -171.9(7) . . . . ?
C31 C16 C42 C39 6.3(12) . . . . ?
N3 C5 C42 C16 5.3(13) . . . . ?
C20 C5 C42 C16 178.4(8) . . . . ?
N3 C5 C42 C39 -173.9(7) . . . . ?
C20 C5 C42 C39 -0.8(12) . . . . ?
C17 C39 C42 C16 -121.9(9) . . . . ?
C40 C39 C42 C16 55.3(11) . . . . ?
C17 C39 C42 C5 57.2(11) . . . . ?
C40 C39 C42 C5 -125.5(8) . . . . ?
N4 C3 C43 C13 -4.7(12) . . . . ?
C24 C3 C43 C13 -177.5(8) . . . . ?
N4 C3 C43 C33 179.1(7) . . . . ?
C24 C3 C43 C33 6.3(13) . . . . ?
N3 C13 C43 C3 -8.8(13) . . . . ?
C10 C13 C43 C3 175.5(8) . . . . ?
N3 C13 C43 C33 167.7(7) . . . . ?
C10 C13 C43 C33 -8.0(12) . . . . ?
C12 C33 C43 C3 85.3(9) . . . . ?
C27 C33 C43 C3 -99.4(9) . . . . ?
C12 C33 C43 C13 -91.2(9) . . . . ?
C27 C33 C43 C13 84.1(9) . . . . ?
N5 C1 C45 N1 -172.6(7) . . . . ?
C23 C1 C45 N1 -2.6(10) . . . . ?
N5 C1 C45 C11 7.5(11) . . . . ?
C23 C1 C45 C11 177.5(7) . . . . ?
C7 N1 C45 C1 -16.7(10) . . . . ?
C15 N1 C45 C1 162.9(6) . . . . ?
C7 N1 C45 C11 163.1(6) . . . . ?
C15 N1 C45 C11 -17.3(10) . . . . ?
N4 C11 C45 C1 8.5(11) . . . . ?
C8 C11 C45 C1 -176.7(7) . . . . ?
N4 C11 C45 N1 -171.3(6) . . . . ?
C8 C11 C45 N1 3.5(10) . . . . ?
C9 C30 C46 C65 -1.8(13) . . . . ?
C9 C30 C46 C60 -179.1(8) . . . . ?
C27 C35 C47 C21 2.6(11) . . . . ?
C51 C35 C47 C21 -175.9(7) . . . . ?
C12 C21 C47 C35 0.0(10) . . . . ?
C56 C21 C47 C35 178.9(7) . . . . ?
C7 C37 C48 C34 -3.5(12) . . . . ?
C25 C34 C48 C37 -2.6(12) . . . . ?
C39 C17 C50 C54 -1.6(13) . . . . ?
C39 C17 C50 C49 179.0(8) . . . . ?
C66 C49 C50 C17 120.3(9) . . . . ?
C59 C49 C50 C17 -2.5(13) . . . . ?
C63 C49 C50 C17 -119.8(9) . . . . ?
C66 C49 C50 C54 -59.2(11) . . . . ?
C59 C49 C50 C54 178.0(9) . . . . ?
C63 C49 C50 C54 60.8(11) . . . . ?
C47 C35 C51 C70 -4.4(13) . . . . ?
C27 C35 C51 C70 177.1(9) . . . . ?
C47 C35 C51 C61 -126.8(8) . . . . ?
C27 C35 C51 C61 54.7(10) . . . . ?
C47 C35 C51 C53 114.1(9) . . . . ?
C27 C35 C51 C53 -64.4(10) . . . . ?
C40 C29 C54 C50 1.1(14) . . . . ?
C67 C29 C54 C50 -178.3(9) . . . . ?
C17 C50 C54 C29 0.3(14) . . . . ?
C49 C50 C54 C29 179.8(9) . . . . ?
C12 C21 C56 C55 57.7(9) . . . . ?
C47 C21 C56 C55 -121.2(8) . . . . ?
C12 C21 C56 C73 -178.6(8) . . . . ?
C47 C21 C56 C73 2.5(11) . . . . ?
C12 C21 C56 C69 -58.0(9) . . . . ?
C47 C21 C56 C69 123.1(8) . . . . ?
C30 C46 C60 C64 148.0(10) . . . . ?
C65 C46 C60 C64 -29.2(15) . . . . ?
C30 C46 C60 C79 -90.5(14) . . . . ?
C65 C46 C60 C79 92.3(14) . . . . ?
C30 C46 C60 C71 28.9(15) . . . . ?
C65 C46 C60 C71 -148.3(12) . . . . ?
C65 C38 C62 C72 -2.8(18) . . . . ?
C28 C38 C62 C72 178.8(13) . . . . ?
C65 C38 C62 C57 122.9(11) . . . . ?
C28 C38 C62 C57 -55.5(13) . . . . ?
C65 C38 C62 C68 -124.4(12) . . . . ?
C28 C38 C62 C68 57.3(11) . . . . ?
C30 C46 C65 C38 2.9(15) . . . . ?
C60 C46 C65 C38 -179.8(10) . . . . ?
C28 C38 C65 C46 -1.4(14) . . . . ?
C62 C38 C65 C46 -179.7(10) . . . . ?
C54 C29 C67 C58 -55.1(14) . . . . ?
C40 C29 C67 C58 125.5(11) . . . . ?
C54 C29 C67 C44 179.1(10) . . . . ?
C40 C29 C67 C44 -0.3(13) . . . . ?
C54 C29 C67 C52 64.7(12) . . . . ?
C40 C29 C67 C52 -114.7(10) . . . . ?
Cl12 C81 Cl11 Cl11 176(4) . . . 3_757 ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.123

