# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_180405adi
_database_code_depnum_ccdc_archive 'CCDC 1900738'
loop_
_audit_author_name
_audit_author_address
'D. Shimizu'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H70 Cl2 N6 Ni, 0.2(C H Cl3), 0.4 (O)'
_chemical_formula_sum            'C65.2 H70.2 Cl2.6 N6 Ni O0.4'
_chemical_formula_weight         1095.14

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'
Ni Ni -3.0029 0.5091 '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'
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                   40.0152(8)
_cell_length_b                   12.8645(3)
_cell_length_c                   23.9666(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.621(2)
_cell_angle_gamma                90
_cell_volume                     12039.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      28.6
_cell_measurement_theta_max      68.5

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             4630.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            41466
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         74.413
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11807
_reflns_number_gt                9478
_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)+(0.1339P)²+16.6857P] 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         11807
_refine_ls_number_parameters     811
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2171
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.31481(7) 0.6192(2) 0.42460(13) 0.0441(6) Uani 1 1 d . . . . .
C2 C 0.28748(9) 0.6544(3) 0.44865(16) 0.0546(8) Uani 1 1 d . . . . .
H1 H 0.2761 0.7194 0.4416 0.066 Uiso 1 1 calc R U . . .
C3 C 0.28061(8) 0.5786(3) 0.48347(15) 0.0532(7) Uani 1 1 d . . . . .
C4 C 0.30553(7) 0.4965(2) 0.48461(13) 0.0445(6) Uani 1 1 d . . . . .
C5 C 0.31226(7) 0.4120(2) 0.52164(13) 0.0452(6) Uani 1 1 d . . . . .
C6 C 0.34352(8) 0.3594(2) 0.53139(13) 0.0436(6) Uani 1 1 d . . . . .
C7 C 0.35959(9) 0.3003(3) 0.58164(15) 0.0530(7) Uani 1 1 d . . . . .
C8 C 0.39174(9) 0.2773(3) 0.57737(15) 0.0551(8) Uani 1 1 d . . . . .
H2 H 0.4086 0.2426 0.6051 0.066 Uiso 1 1 calc R U . . .
C9 C 0.39554(7) 0.3148(2) 0.52345(14) 0.0477(7) Uani 1 1 d . . . . .
C10 C 0.42330(7) 0.2933(2) 0.49903(13) 0.0446(6) Uani 1 1 d . . . . .
C11 C 0.42163(7) 0.3085(2) 0.44156(14) 0.0444(6) Uani 1 1 d . . . . .
C12 C 0.44379(8) 0.2599(2) 0.40966(15) 0.0505(7) Uani 1 1 d . . . . .
H3 H 0.4642 0.2223 0.4251 0.061 Uiso 1 1 calc R U . . .
C13 C 0.43040(8) 0.2774(2) 0.35385(15) 0.0511(7) Uani 1 1 d . . . . .
H4 H 0.4389 0.2516 0.3225 0.061 Uiso 1 1 calc R U . . .
C14 C 0.40076(7) 0.3428(2) 0.35069(13) 0.0438(6) Uani 1 1 d . . . . .
C15 C 0.38336(7) 0.3923(2) 0.30167(14) 0.0465(7) Uani 1 1 d . . . . .
C16 C 0.36359(7) 0.4795(2) 0.30566(13) 0.0420(6) Uani 1 1 d . . . . .
C17 C 0.35441(7) 0.5560(2) 0.26137(14) 0.0472(7) Uani 1 1 d . . . . .
H5 H 0.3565 0.5495 0.2228 0.057 Uiso 1 1 calc R U . . .
C18 C 0.34231(7) 0.6389(2) 0.28515(14) 0.0460(7) Uani 1 1 d . . . . .
H6 H 0.3359 0.7039 0.2672 0.055 Uiso 1 1 calc R U . . .
C19 C 0.34092(7) 0.6108(2) 0.34258(13) 0.0410(6) Uani 1 1 d . . . . .
C20 C 0.32412(7) 0.6663(2) 0.37797(13) 0.0428(6) Uani 1 1 d . . . . .
N1 N 0.32582(6) 0.52301(18) 0.44677(10) 0.0402(5) Uani 1 1 d . . . . .
N2 N 0.36616(6) 0.36721(19) 0.49590(11) 0.0439(5) Uani 1 1 d . . . . .
N3 N 0.39560(6) 0.36029(18) 0.40472(11) 0.0413(5) Uani 1 1 d . . . . .
N4 N 0.35460(5) 0.51267(18) 0.35510(11) 0.0399(5) Uani 1 1 d . . . . .
C21 C 0.28449(8) 0.3754(3) 0.55253(15) 0.0511(7) Uani 1 1 d . . . . .
H92 H 0.2624 0.3993 0.5278 0.061 Uiso 1 1 calc R U . . .
C22 C 0.28196(12) 0.2596(4) 0.5531(2) 0.0764(11) Uani 1 1 d . . . . .
N5 N 0.27708(10) 0.1644(4) 0.5467(2) 0.0960(14) Uani 1 1 d . . . . .
C23 C 0.28532(10) 0.4209(3) 0.60799(17) 0.0624(9) Uani 1 1 d . . . . .
N6 N 0.28519(10) 0.4594(3) 0.65166(16) 0.0770(10) Uani 1 1 d . . . . .
Cl1 Cl 0.34446(3) 0.27051(8) 0.64147(4) 0.0660(3) Uani 1 1 d . . . . .
C24 C 0.45462(8) 0.2439(2) 0.53440(14) 0.0472(7) Uani 1 1 d . . . . .
C25 C 0.48514(8) 0.2997(3) 0.54579(15) 0.0501(7) Uani 1 1 d . . . . .
H7 H 0.4856 0.3676 0.5304 0.060 Uiso 1 1 calc R U . . .
C26 C 0.51480(8) 0.2584(3) 0.57917(16) 0.0549(8) Uani 1 1 d . . . . .
C27 C 0.51320(8) 0.1576(3) 0.60021(16) 0.0583(8) Uani 1 1 d . . . . .
H8 H 0.5333 0.1284 0.6234 0.070 Uiso 1 1 calc R U . . .
C28 C 0.48355(9) 0.0985(3) 0.58867(16) 0.0570(8) Uani 1 1 d . . . . .
C29 C 0.45394(8) 0.1433(3) 0.55521(15) 0.0521(7) Uani 1 1 d . . . . .
H9 H 0.4332 0.1046 0.5467 0.063 Uiso 1 1 calc R U . . .
C30 C 0.54866(9) 0.3196(3) 0.5931(2) 0.0713(11) Uani 1 1 d . . . . .
C31 C 0.54520(12) 0.4268(4) 0.5665(3) 0.0965(17) Uani 1 1 d . . . . .
H55 H 0.5274 0.4656 0.5799 0.145 Uiso 1 1 calc R U . . .
H56 H 0.5671 0.4638 0.5777 0.145 Uiso 1 1 calc R U . . .
H57 H 0.5389 0.4205 0.5248 0.145 Uiso 1 1 calc R U . . .
C32 C 0.55867(13) 0.3361(6) 0.6582(3) 0.118(2) Uani 1 1 d . . . . .
H58 H 0.5612 0.2685 0.6775 0.177 Uiso 1 1 calc R U . . .
H59 H 0.5804 0.3741 0.6681 0.177 Uiso 1 1 calc R U . . .
H60 H 0.5408 0.3762 0.6706 0.177 Uiso 1 1 calc R U . . .
C33 C 0.57651(10) 0.2607(4) 0.5717(3) 0.0888(15) Uani 1 1 d . . . . .
H61 H 0.5790 0.1910 0.5886 0.133 Uiso 1 1 calc R U . . .
H62 H 0.5701 0.2550 0.5300 0.133 Uiso 1 1 calc R U . . .
H63 H 0.5982 0.2983 0.5829 0.133 Uiso 1 1 calc R U . . .
C34 C 0.48153(10) -0.0142(3) 0.6086(2) 0.0716(11) Uani 1 1 d . . . . .
C35 C 0.47544(13) -0.0842(3) 0.5553(2) 0.0877(15) Uani 1 1 d . . . . .
H64 H 0.4945 -0.0763 0.5360 0.132 Uiso 1 1 calc R U . . .
H65 H 0.4739 -0.1568 0.5668 0.132 Uiso 1 1 calc R U . . .
H66 H 0.4540 -0.0640 0.5291 0.132 Uiso 1 1 calc R U . . .
C36 C 0.51492(13) -0.0481(4) 0.6497(2) 0.0837(13) Uani 1 1 d . . . . .
H67 H 0.5341 -0.0411 0.6306 0.126 Uiso 1 1 calc R U . . .
H68 H 0.5190 -0.0040 0.6839 0.126 Uiso 1 1 calc R U . . .
H69 H 0.5129 -0.1208 0.6608 0.126 Uiso 1 1 calc R U . . .
C37 C 0.45198(15) -0.0256(4) 0.6392(3) 0.109(2) Uani 1 1 d . . . . .
H70 H 0.4508 -0.0978 0.6518 0.164 Uiso 1 1 calc R U . . .
H71 H 0.4558 0.0206 0.6724 0.164 Uiso 1 1 calc R U . . .
H72 H 0.4304 -0.0072 0.6129 0.164 Uiso 1 1 calc R U . . .
C38 C 0.31172(7) 0.7731(2) 0.35986(13) 0.0437(6) Uani 1 1 d . . . . .
C39 C 0.28596(7) 0.7863(2) 0.31090(13) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.2747 0.7270 0.2918 0.053 Uiso 1 1 calc R U . . .
C40 C 0.27638(7) 0.8855(2) 0.28939(13) 0.0436(6) Uani 1 1 d . . . . .
C41 C 0.29238(8) 0.9706(2) 0.31958(14) 0.0468(7) Uani 1 1 d . . . . .
H11 H 0.2857 1.0385 0.3059 0.056 Uiso 1 1 calc R U . . .
C42 C 0.31807(8) 0.9600(2) 0.36957(14) 0.0483(7) Uani 1 1 d . . . . .
C43 C 0.32723(8) 0.8600(2) 0.38950(14) 0.0476(7) Uani 1 1 d . . . . .
H12 H 0.3442 0.8508 0.4236 0.057 Uiso 1 1 calc R U . . .
C44 C 0.24964(8) 0.8944(2) 0.23259(13) 0.0465(7) Uani 1 1 d . . . . .
C45 C 0.21617(8) 0.8424(3) 0.23908(16) 0.0553(8) Uani 1 1 d . . . . .
H73 H 0.2207 0.7697 0.2505 0.083 Uiso 1 1 calc R U . . .
H74 H 0.2070 0.8791 0.2684 0.083 Uiso 1 1 calc R U . . .
H75 H 0.1994 0.8453 0.2025 0.083 Uiso 1 1 calc R U . . .
C46 C 0.26324(10) 0.8395(3) 0.18518(15) 0.0601(9) Uani 1 1 d . . . . .
H76 H 0.2684 0.7668 0.1959 0.090 Uiso 1 1 calc R U . . .
H77 H 0.2459 0.8424 0.1494 0.090 Uiso 1 1 calc R U . . .
H78 H 0.2841 0.8744 0.1800 0.090 Uiso 1 1 calc R U . . .
C47 C 0.24185(9) 1.0075(3) 0.21480(15) 0.0543(8) Uani 1 1 d . . . . .
H79 H 0.2331 1.0438 0.2446 0.081 Uiso 1 1 calc R U . . .
H80 H 0.2628 1.0416 0.2095 0.081 Uiso 1 1 calc R U . . .
H81 H 0.2246 1.0096 0.1788 0.081 Uiso 1 1 calc R U . . .
C48 C 0.33584(10) 1.0575(3) 0.39915(17) 0.0625(9) Uani 1 1 d . U . . .
C49 C 0.35132(17) 1.1171(5) 0.3565(3) 0.116(2) Uani 1 1 d . U . . .
H82 H 0.3337 1.1294 0.3217 0.174 Uiso 1 1 calc R U . . .
H83 H 0.3602 1.1838 0.3732 0.174 Uiso 1 1 calc R U . . .
H84 H 0.3701 1.0766 0.3471 0.174 Uiso 1 1 calc R U . . .
C50 C 0.30858(16) 1.1336(4) 0.4129(3) 0.115(2) Uani 1 1 d . U . . .
H85 H 0.2917 1.1495 0.3777 0.173 Uiso 1 1 calc R U . . .
H86 H 0.2970 1.1013 0.4405 0.173 Uiso 1 1 calc R U . . .
H87 H 0.3198 1.1979 0.4290 0.173 Uiso 1 1 calc R U . . .
C51 C 0.3604(2) 1.0359(4) 0.4524(3) 0.156(3) Uani 1 1 d . U . . .
H88 H 0.3490 0.9973 0.4783 0.234 Uiso 1 1 calc R U . . .
H89 H 0.3793 0.9942 0.4444 0.234 Uiso 1 1 calc R U . . .
H90 H 0.3693 1.1015 0.4705 0.234 Uiso 1 1 calc R U . . .
Cl2 Cl 0.24862(3) 0.58639(8) 0.52104(5) 0.0714(3) Uani 1 1 d . . . . .
C52 C 0.39288(18) 0.3648(7) 0.2475(2) 0.041(2) Uani 0.5 1 d G . P A -1
C53 C 0.36956(16) 0.3044(6) 0.2095(3) 0.050(2) Uani 0.5 1 d G . P A -1
H13 H 0.3501 0.2766 0.2208 0.060 Uiso 0.5 1 calc R U P A -1
C54 C 0.37477(15) 0.2848(5) 0.1550(3) 0.055(2) Uani 0.5 1 d G . P A -1
C55 C 0.40330(18) 0.3255(6) 0.1385(2) 0.057(3) Uani 0.5 1 d G . P A -1
H14 H 0.4069 0.3121 0.1013 0.068 Uiso 0.5 1 calc R U P A -1
C56 C 0.42663(16) 0.3859(5) 0.1765(3) 0.054(2) Uani 0.5 1 d G . P A -1
C57 C 0.42142(16) 0.4055(5) 0.2310(3) 0.051(2) Uani 0.5 1 d G . P A -1
H15 H 0.4374 0.4468 0.2569 0.062 Uiso 0.5 1 calc R U P A -1
C58 C 0.3480(2) 0.2204(7) 0.1134(3) 0.073(2) Uani 0.5 1 d D U P A -1
C59 C 0.3485(4) 0.1108(9) 0.1374(6) 0.079(4) Uani 0.5 1 d D U P A -1
H19 H 0.3713 0.0805 0.1405 0.119 Uiso 0.5 1 calc R U P A -1
H20 H 0.3431 0.1132 0.1754 0.119 Uiso 0.5 1 calc R U P A -1
H21 H 0.3315 0.0680 0.1119 0.119 Uiso 0.5 1 calc R U P A -1
C60 C 0.3124(2) 0.2660(8) 0.1090(4) 0.084(3) Uani 0.5 1 d D U P A -1
H22 H 0.3074 0.2696 0.1472 0.127 Uiso 0.5 1 calc R U P A -1
H23 H 0.3115 0.3360 0.0926 0.127 Uiso 0.5 1 calc R U P A -1
H24 H 0.2954 0.2217 0.0843 0.127 Uiso 0.5 1 calc R U P A -1
C61 C 0.3552(3) 0.2156(10) 0.0536(4) 0.099(3) Uani 0.5 1 d D U P A -1
H25 H 0.3780 0.1863 0.0558 0.148 Uiso 0.5 1 calc R U P A -1
H26 H 0.3380 0.1714 0.0292 0.148 Uiso 0.5 1 calc R U P A -1
H27 H 0.3541 0.2858 0.0375 0.148 Uiso 0.5 1 calc R U P A -1
C62 C 0.4587(2) 0.4316(6) 0.1592(3) 0.072(2) Uani 0.5 1 d D . P A -1
C63 C 0.4624(4) 0.5468(10) 0.1744(6) 0.083(4) Uani 0.5 1 d D . P A -1
H28 H 0.4423 0.5846 0.1532 0.124 Uiso 0.5 1 calc R U P A -1
H29 H 0.4641 0.5554 0.2156 0.124 Uiso 0.5 1 calc R U P A -1
H30 H 0.4831 0.5743 0.1643 0.124 Uiso 0.5 1 calc R U P A -1
C64 C 0.4573(4) 0.4209(9) 0.0956(5) 0.128(6) Uani 0.5 1 d D . P A -1
H31 H 0.4371 0.4578 0.0740 0.192 Uiso 0.5 1 calc R U P A -1
H32 H 0.4780 0.4508 0.0867 0.192 Uiso 0.5 1 calc R U P A -1
H33 H 0.4557 0.3471 0.0850 0.192 Uiso 0.5 1 calc R U P A -1
C65 C 0.4900(2) 0.3743(7) 0.1923(5) 0.102(4) Uani 0.5 1 d D . P A -1
H34 H 0.4910 0.3810 0.2334 0.152 Uiso 0.5 1 calc R U P A -1
H35 H 0.4884 0.3007 0.1816 0.152 Uiso 0.5 1 calc R U P A -1
H36 H 0.5107 0.4043 0.1833 0.152 Uiso 0.5 1 calc R U P A -1
C66 C 0.3847(2) 0.3544(7) 0.2415(3) 0.051(3) Uani 0.5 1 d G . P A -2
C67 C 0.3656(2) 0.2695(7) 0.2168(3) 0.058(3) Uani 0.5 1 d G . P A -2
H16 H 0.3503 0.2360 0.2363 0.069 Uiso 0.5 1 calc R U P A -2
C68 C 0.36871(17) 0.2338(5) 0.1634(3) 0.062(2) Uani 0.5 1 d G . P A -2
C69 C 0.39100(19) 0.2829(6) 0.1348(2) 0.068(3) Uani 0.5 1 d G . P A -2
H17 H 0.3931 0.2585 0.0984 0.082 Uiso 0.5 1 calc R U P A -2
C70 C 0.41014(18) 0.3678(5) 0.1596(3) 0.058(2) Uani 0.5 1 d G . P A -2
C71 C 0.40700(17) 0.4035(5) 0.2129(3) 0.057(2) Uani 0.5 1 d G . P A -2
H18 H 0.4201 0.4615 0.2298 0.069 Uiso 0.5 1 calc R U P A -2
C72 C 0.3451(5) 0.1498(15) 0.1334(8) 0.093(4) Uani 0.5 1 d . U P A -2
C73 C 0.3072(2) 0.1748(11) 0.1313(5) 0.101(3) Uani 0.5 1 d . U P A -2
H37 H 0.2928 0.1186 0.1115 0.151 Uiso 0.5 1 calc R U P A -2
H38 H 0.3037 0.1815 0.1703 0.151 Uiso 0.5 1 calc R U P A -2
H39 H 0.3010 0.2403 0.1107 0.151 Uiso 0.5 1 calc R U P A -2
C74 C 0.3506(3) 0.1187(13) 0.0747(5) 0.115(4) Uani 0.5 1 d . U P A -2
H40 H 0.3342 0.0640 0.0587 0.172 Uiso 0.5 1 calc R U P A -2
H41 H 0.3470 0.1793 0.0494 0.172 Uiso 0.5 1 calc R U P A -2
H42 H 0.3740 0.0926 0.0784 0.172 Uiso 0.5 1 calc R U P A -2
C75 C 0.3534(3) 0.0471(10) 0.1726(6) 0.104(3) Uani 0.5 1 d . U P A -2
H43 H 0.3386 -0.0100 0.1548 0.156 Uiso 0.5 1 calc R U P A -2
H44 H 0.3774 0.0276 0.1763 0.156 Uiso 0.5 1 calc R U P A -2
H45 H 0.3490 0.0614 0.2106 0.156 Uiso 0.5 1 calc R U P A -2
C76 C 0.4342(2) 0.4222(6) 0.1267(4) 0.077(3) Uani 0.5 1 d D . P A -2
C77 C 0.4133(4) 0.4472(9) 0.0660(4) 0.106(4) Uani 0.5 1 d D . P A -2
H46 H 0.4280 0.4821 0.0441 0.158 Uiso 0.5 1 calc R U P A -2
H47 H 0.4044 0.3825 0.0467 0.158 Uiso 0.5 1 calc R U P A -2
H48 H 0.3941 0.4929 0.0687 0.158 Uiso 0.5 1 calc R U P A -2
C78 C 0.4646(3) 0.3499(8) 0.1229(6) 0.107(4) Uani 0.5 1 d D . P A -2
H49 H 0.4798 0.3853 0.1019 0.161 Uiso 0.5 1 calc R U P A -2
H50 H 0.4774 0.3329 0.1615 0.161 Uiso 0.5 1 calc R U P A -2
H51 H 0.4559 0.2858 0.1028 0.161 Uiso 0.5 1 calc R U P A -2
C79 C 0.4494(4) 0.5257(9) 0.1552(7) 0.094(5) Uani 0.5 1 d D . P A -2
H52 H 0.4644 0.5568 0.1325 0.141 Uiso 0.5 1 calc R U P A -2
H53 H 0.4307 0.5740 0.1571 0.141 Uiso 0.5 1 calc R U P A -2
H54 H 0.4625 0.5115 0.1940 0.141 Uiso 0.5 1 calc R U P A -2
Ni1 Ni 0.36030(2) 0.44034(4) 0.42540(2) 0.03804(16) Uani 1 1 d . . . . .
Cl4 Cl 0.0850(3) 0.5588(9) 0.2561(6) 0.194(5) Uani 0.2 1 d D U P B 3
Cl5 Cl 0.1327(4) 0.3956(9) 0.2289(6) 0.185(5) Uani 0.2 1 d D U P B 3
C82 C 0.0998(8) 0.4277(8) 0.265(2) 0.173(7) Uani 0.2 1 d D U P B 3
H91 H 0.1136 0.4316 0.3052 0.208 Uiso 0.2 1 calc R U P B 3
Cl3 Cl 0.0706(2) 0.3270(8) 0.2734(3) 0.143(3) Uani 0.2 1 d D U P B 3
O1 O 0.0000 0.3069(11) 0.2500 0.268(10) Uani 0.8 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.380(4) . ?
C1 C20 1.392(4) . ?
C1 C2 1.417(4) . ?
C2 C3 1.350(5) . ?
C2 H1 0.9500 . ?
C3 C4 1.449(4) . ?
C3 Cl2 1.722(3) . ?
C4 N1 1.386(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.397(4) . ?
C5 C21 1.538(4) . ?
C6 N2 1.375(4) . ?
C6 C7 1.450(4) . ?
C7 C8 1.346(5) . ?
C7 Cl1 1.717(3) . ?
C8 C9 1.419(5) . ?
C8 H2 0.9500 . ?
C9 N2 1.390(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.379(4) . ?
C10 C24 1.493(4) . ?
C11 N3 1.381(4) . ?
C11 C12 1.435(4) . ?
C12 C13 1.347(5) . ?
C12 H3 0.9500 . ?
C13 C14 1.442(4) . ?
C13 H4 0.9500 . ?
C14 N3 1.374(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.388(4) . ?
C15 C52 1.474(6) . ?
C15 C66 1.534(6) . ?
C16 N4 1.379(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.348(5) . ?
C17 H5 0.9500 . ?
C18 C19 1.436(4) . ?
C18 H6 0.9500 . ?
C19 N4 1.382(4) . ?
C19 C20 1.389(4) . ?
C20 C38 1.493(4) . ?
N1 Ni1 1.899(2) . ?
N2 Ni1 1.903(3) . ?
N3 Ni1 1.899(2) . ?
N4 Ni1 1.894(2) . ?
C21 C23 1.446(5) . ?
C21 C22 1.492(6) . ?
C21 H92 1.0000 . ?
C22 N5 1.245(6) . ?
C23 N6 1.159(5) . ?
C24 C29 1.389(5) . ?
C24 C25 1.391(4) . ?
C25 C26 1.384(4) . ?
C25 H7 0.9500 . ?
C26 C27 1.397(5) . ?
C26 C30 1.539(5) . ?
C27 C28 1.386(5) . ?
C27 H8 0.9500 . ?
C28 C29 1.401(4) . ?
C28 C34 1.534(5) . ?
C29 H9 0.9500 . ?
C30 C31 1.512(7) . ?
C30 C33 1.525(6) . ?
C30 C32 1.539(7) . ?
C31 H55 0.9800 . ?
C31 H56 0.9800 . ?
C31 H57 0.9800 . ?
C32 H58 0.9800 . ?
C32 H59 0.9800 . ?
C32 H60 0.9800 . ?
C33 H61 0.9800 . ?
C33 H62 0.9800 . ?
C33 H63 0.9800 . ?
C34 C37 1.528(7) . ?
C34 C35 1.538(7) . ?
C34 C36 1.540(6) . ?
C35 H64 0.9800 . ?
C35 H65 0.9800 . ?
C35 H66 0.9800 . ?
C36 H67 0.9800 . ?
C36 H68 0.9800 . ?
C36 H69 0.9800 . ?
C37 H70 0.9800 . ?
C37 H71 0.9800 . ?
C37 H72 0.9800 . ?
C38 C39 1.393(4) . ?
C38 C43 1.395(4) . ?
C39 C40 1.398(4) . ?
C39 H10 0.9500 . ?
C40 C41 1.390(4) . ?
C40 C44 1.541(4) . ?
C41 C42 1.404(4) . ?
C41 H11 0.9500 . ?
C42 C43 1.393(4) . ?
C42 C48 1.537(4) . ?
C43 H12 0.9500 . ?
C44 C47 1.529(4) . ?
C44 C46 1.535(5) . ?
C44 C45 1.535(4) . ?
C45 H73 0.9800 . ?
C45 H74 0.9800 . ?
C45 H75 0.9800 . ?
C46 H76 0.9800 . ?
C46 H77 0.9800 . ?
C46 H78 0.9800 . ?
C47 H79 0.9800 . ?
C47 H80 0.9800 . ?
C47 H81 0.9800 . ?
C48 C51 1.457(7) . ?
C48 C49 1.513(7) . ?
C48 C50 1.553(7) . ?
C49 H82 0.9800 . ?
C49 H83 0.9800 . ?
C49 H84 0.9800 . ?
C50 H85 0.9800 . ?
C50 H86 0.9800 . ?
C50 H87 0.9800 . ?
C51 H88 0.9800 . ?
C51 H89 0.9800 . ?
C51 H90 0.9800 . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C53 H13 0.9500 . ?
C54 C55 1.3900 . ?
C54 C58 1.538(10) . ?
C55 C56 1.3900 . ?
C55 H14 0.9500 . ?
C56 C57 1.3900 . ?
C56 C62 1.550(10) . ?
C57 H15 0.9500 . ?
C58 C60 1.521(8) . ?
C58 C61 1.522(8) . ?
C58 C59 1.523(9) . ?
C59 H19 0.9800 . ?
C59 H20 0.9800 . ?
C59 H21 0.9800 . ?
C60 H22 0.9800 . ?
C60 H23 0.9800 . ?
C60 H24 0.9800 . ?
C61 H25 0.9800 . ?
C61 H26 0.9800 . ?
C61 H27 0.9800 . ?
C62 C65 1.516(9) . ?
C62 C64 1.519(9) . ?
C62 C63 1.526(10) . ?
C63 H28 0.9800 . ?
C63 H29 0.9800 . ?
C63 H30 0.9800 . ?
C64 H31 0.9800 . ?
C64 H32 0.9800 . ?
C64 H33 0.9800 . ?
C65 H34 0.9800 . ?
C65 H35 0.9800 . ?
C65 H36 0.9800 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C67 H16 0.9500 . ?
C68 C69 1.3900 . ?
C68 C72 1.509(19) . ?
C69 C70 1.3900 . ?
C69 H17 0.9500 . ?
C70 C71 1.3900 . ?
C70 C76 1.538(10) . ?
C71 H18 0.9500 . ?
C72 C74 1.52(2) . ?
C72 C73 1.54(2) . ?
C72 C75 1.61(2) . ?
C73 H37 0.9800 . ?
C73 H38 0.9800 . ?
C73 H39 0.9800 . ?
C74 H40 0.9800 . ?
C74 H41 0.9800 . ?
C74 H42 0.9800 . ?
C75 H43 0.9800 . ?
C75 H44 0.9800 . ?
C75 H45 0.9800 . ?
C76 C77 1.546(9) . ?
C76 C78 1.552(8) . ?
C76 C79 1.558(10) . ?
C77 H46 0.9800 . ?
C77 H47 0.9800 . ?
C77 H48 0.9800 . ?
C78 H49 0.9800 . ?
C78 H50 0.9800 . ?
C78 H51 0.9800 . ?
C79 H52 0.9800 . ?
C79 H53 0.9800 . ?
C79 H54 0.9800 . ?
Cl4 C82 1.784(13) . ?
Cl5 C82 1.776(13) . ?
C82 Cl3 1.782(13) . ?
C82 H91 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C20 125.5(3) . . ?
N1 C1 C2 109.9(3) . . ?
C20 C1 C2 123.6(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H1 126.3 . . ?
C1 C2 H1 126.3 . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 Cl2 123.8(3) . . ?
C4 C3 Cl2 128.3(3) . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 C3 107.9(3) . . ?
C5 C4 C3 128.2(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 C21 119.2(3) . . ?
C6 C5 C21 119.0(3) . . ?
N2 C6 C5 123.2(3) . . ?
N2 C6 C7 108.6(3) . . ?
C5 C6 C7 127.7(3) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Cl1 122.1(3) . . ?
C6 C7 Cl1 129.6(3) . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 H2 126.6 . . ?
C9 C8 H2 126.6 . . ?
N2 C9 C10 124.5(3) . . ?
N2 C9 C8 110.5(3) . . ?
C10 C9 C8 124.7(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 C24 118.6(3) . . ?
C9 C10 C24 119.6(3) . . ?
C10 C11 N3 124.9(3) . . ?
C10 C11 C12 124.7(3) . . ?
N3 C11 C12 109.7(3) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H3 126.3 . . ?
C11 C12 H3 126.3 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H4 126.4 . . ?
C14 C13 H4 126.4 . . ?
N3 C14 C15 125.0(3) . . ?
N3 C14 C13 109.7(3) . . ?
C15 C14 C13 124.7(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 C52 117.3(4) . . ?
C16 C15 C52 121.0(4) . . ?
C14 C15 C66 122.5(4) . . ?
C16 C15 C66 117.3(4) . . ?
N4 C16 C15 124.7(3) . . ?
N4 C16 C17 110.5(3) . . ?
C15 C16 C17 124.1(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 H5 126.7 . . ?
C16 C17 H5 126.7 . . ?
C17 C18 C19 107.4(3) . . ?
C17 C18 H6 126.3 . . ?
C19 C18 H6 126.3 . . ?
N4 C19 C20 123.9(3) . . ?
N4 C19 C18 110.0(3) . . ?
C20 C19 C18 125.5(3) . . ?
C19 C20 C1 121.1(3) . . ?
C19 C20 C38 118.0(3) . . ?
C1 C20 C38 120.3(3) . . ?
C1 N1 C4 106.8(2) . . ?
C1 N1 Ni1 126.0(2) . . ?
C4 N1 Ni1 127.07(19) . . ?
C6 N2 C9 105.9(3) . . ?
C6 N2 Ni1 127.97(19) . . ?
C9 N2 Ni1 126.1(2) . . ?
C14 N3 C11 106.0(2) . . ?
C14 N3 Ni1 127.48(19) . . ?
C11 N3 Ni1 126.5(2) . . ?
C16 N4 C19 105.2(2) . . ?
C16 N4 Ni1 127.51(19) . . ?
C19 N4 Ni1 127.3(2) . . ?
C23 C21 C22 112.6(3) . . ?
C23 C21 C5 116.4(3) . . ?
C22 C21 C5 111.6(3) . . ?
C23 C21 H92 105.0 . . ?
C22 C21 H92 105.0 . . ?
C5 C21 H92 105.0 . . ?
N5 C22 C21 171.8(5) . . ?
N6 C23 C21 177.9(5) . . ?
C29 C24 C25 119.7(3) . . ?
C29 C24 C10 121.3(3) . . ?
C25 C24 C10 119.0(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H7 119.3 . . ?
C24 C25 H7 119.3 . . ?
C25 C26 C27 117.6(3) . . ?
C25 C26 C30 122.1(3) . . ?
C27 C26 C30 120.3(3) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H8 118.6 . . ?
C26 C27 H8 118.6 . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 C34 123.9(3) . . ?
C29 C28 C34 118.1(3) . . ?
C24 C29 C28 120.6(3) . . ?
C24 C29 H9 119.7 . . ?
C28 C29 H9 119.7 . . ?
C31 C30 C33 108.6(4) . . ?
C31 C30 C32 106.3(5) . . ?
C33 C30 C32 111.2(4) . . ?
C31 C30 C26 112.3(3) . . ?
C33 C30 C26 110.3(3) . . ?
C32 C30 C26 108.2(4) . . ?
C30 C31 H55 109.5 . . ?
C30 C31 H56 109.5 . . ?
H55 C31 H56 109.5 . . ?
C30 C31 H57 109.5 . . ?
H55 C31 H57 109.5 . . ?
H56 C31 H57 109.5 . . ?
C30 C32 H58 109.5 . . ?
C30 C32 H59 109.5 . . ?
H58 C32 H59 109.5 . . ?
C30 C32 H60 109.5 . . ?
H58 C32 H60 109.5 . . ?
H59 C32 H60 109.5 . . ?
C30 C33 H61 109.5 . . ?
C30 C33 H62 109.5 . . ?
H61 C33 H62 109.5 . . ?
C30 C33 H63 109.5 . . ?
H61 C33 H63 109.5 . . ?
H62 C33 H63 109.5 . . ?
C37 C34 C28 109.8(3) . . ?
C37 C34 C35 110.1(4) . . ?
C28 C34 C35 107.7(4) . . ?
C37 C34 C36 108.7(4) . . ?
C28 C34 C36 111.7(4) . . ?
C35 C34 C36 108.9(4) . . ?
C34 C35 H64 109.5 . . ?
C34 C35 H65 109.5 . . ?
H64 C35 H65 109.5 . . ?
C34 C35 H66 109.5 . . ?
H64 C35 H66 109.5 . . ?
H65 C35 H66 109.5 . . ?
C34 C36 H67 109.5 . . ?
C34 C36 H68 109.5 . . ?
H67 C36 H68 109.5 . . ?
C34 C36 H69 109.5 . . ?
H67 C36 H69 109.5 . . ?
H68 C36 H69 109.5 . . ?
C34 C37 H70 109.5 . . ?
C34 C37 H71 109.5 . . ?
H70 C37 H71 109.5 . . ?
C34 C37 H72 109.5 . . ?
H70 C37 H72 109.5 . . ?
H71 C37 H72 109.5 . . ?
C39 C38 C43 119.8(3) . . ?
C39 C38 C20 119.6(3) . . ?
C43 C38 C20 120.4(3) . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H10 119.5 . . ?
C40 C39 H10 119.5 . . ?
C41 C40 C39 118.0(3) . . ?
C41 C40 C44 123.6(3) . . ?
C39 C40 C44 118.4(3) . . ?
C40 C41 C42 122.4(3) . . ?
C40 C41 H11 118.8 . . ?
C42 C41 H11 118.8 . . ?
C43 C42 C41 118.1(3) . . ?
C43 C42 C48 122.3(3) . . ?
C41 C42 C48 119.5(3) . . ?
C42 C43 C38 120.7(3) . . ?
C42 C43 H12 119.7 . . ?
C38 C43 H12 119.7 . . ?
C47 C44 C46 108.4(3) . . ?
C47 C44 C45 108.3(3) . . ?
C46 C44 C45 109.5(3) . . ?
C47 C44 C40 112.2(3) . . ?
C46 C44 C40 109.2(2) . . ?
C45 C44 C40 109.3(3) . . ?
C44 C45 H73 109.5 . . ?
C44 C45 H74 109.5 . . ?
H73 C45 H74 109.5 . . ?
C44 C45 H75 109.5 . . ?
H73 C45 H75 109.5 . . ?
H74 C45 H75 109.5 . . ?
C44 C46 H76 109.5 . . ?
C44 C46 H77 109.5 . . ?
H76 C46 H77 109.5 . . ?
C44 C46 H78 109.5 . . ?
H76 C46 H78 109.5 . . ?
H77 C46 H78 109.5 . . ?
C44 C47 H79 109.5 . . ?
C44 C47 H80 109.5 . . ?
H79 C47 H80 109.5 . . ?
C44 C47 H81 109.5 . . ?
H79 C47 H81 109.5 . . ?
H80 C47 H81 109.5 . . ?
C51 C48 C49 113.1(5) . . ?
C51 C48 C42 113.8(3) . . ?
C49 C48 C42 108.6(4) . . ?
C51 C48 C50 107.7(5) . . ?
C49 C48 C50 103.5(5) . . ?
C42 C48 C50 109.6(3) . . ?
C48 C49 H82 109.5 . . ?
C48 C49 H83 109.5 . . ?
H82 C49 H83 109.5 . . ?
C48 C49 H84 109.5 . . ?
H82 C49 H84 109.5 . . ?
H83 C49 H84 109.5 . . ?
C48 C50 H85 109.5 . . ?
C48 C50 H86 109.5 . . ?
H85 C50 H86 109.5 . . ?
C48 C50 H87 109.5 . . ?
H85 C50 H87 109.5 . . ?
H86 C50 H87 109.5 . . ?
C48 C51 H88 109.5 . . ?
C48 C51 H89 109.5 . . ?
H88 C51 H89 109.5 . . ?
C48 C51 H90 109.5 . . ?
H88 C51 H90 109.5 . . ?
H89 C51 H90 109.5 . . ?
C53 C52 C57 120.0 . . ?
C53 C52 C15 116.4(5) . . ?
C57 C52 C15 123.2(5) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H13 120.0 . . ?
C52 C53 H13 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C58 118.8(5) . . ?
C55 C54 C58 121.2(5) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H14 120.0 . . ?
C54 C55 H14 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C62 120.9(5) . . ?
C57 C56 C62 119.1(5) . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H15 120.0 . . ?
C52 C57 H15 120.0 . . ?
C60 C58 C61 108.5(6) . . ?
C60 C58 C59 108.6(6) . . ?
C61 C58 C59 109.1(6) . . ?
C60 C58 C54 110.3(6) . . ?
C61 C58 C54 112.6(7) . . ?
C59 C58 C54 107.6(8) . . ?
C58 C59 H19 109.5 . . ?
C58 C59 H20 109.5 . . ?
H19 C59 H20 109.5 . . ?
C58 C59 H21 109.5 . . ?
H19 C59 H21 109.5 . . ?
H20 C59 H21 109.5 . . ?
C58 C60 H22 109.5 . . ?
C58 C60 H23 109.5 . . ?
H22 C60 H23 109.5 . . ?
C58 C60 H24 109.5 . . ?
H22 C60 H24 109.5 . . ?
H23 C60 H24 109.5 . . ?
C58 C61 H25 109.5 . . ?
C58 C61 H26 109.5 . . ?
H25 C61 H26 109.5 . . ?
C58 C61 H27 109.5 . . ?
H25 C61 H27 109.5 . . ?
H26 C61 H27 109.5 . . ?
C65 C62 C64 109.2(6) . . ?
C65 C62 C63 108.8(6) . . ?
C64 C62 C63 108.0(6) . . ?
C65 C62 C56 108.2(6) . . ?
C64 C62 C56 112.4(7) . . ?
C63 C62 C56 110.2(8) . . ?
C62 C63 H28 109.5 . . ?
C62 C63 H29 109.5 . . ?
H28 C63 H29 109.5 . . ?
C62 C63 H30 109.5 . . ?
H28 C63 H30 109.5 . . ?
H29 C63 H30 109.5 . . ?
C62 C64 H31 109.5 . . ?
C62 C64 H32 109.5 . . ?
H31 C64 H32 109.5 . . ?
C62 C64 H33 109.5 . . ?
H31 C64 H33 109.5 . . ?
H32 C64 H33 109.5 . . ?
C62 C65 H34 109.5 . . ?
C62 C65 H35 109.5 . . ?
H34 C65 H35 109.5 . . ?
C62 C65 H36 109.5 . . ?
H34 C65 H36 109.5 . . ?
H35 C65 H36 109.5 . . ?
C67 C66 C71 120.0 . . ?
C67 C66 C15 121.4(5) . . ?
C71 C66 C15 118.5(5) . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H16 120.0 . . ?
C68 C67 H16 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C72 119.4(9) . . ?
C67 C68 C72 120.2(8) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H17 120.0 . . ?
C70 C69 H17 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 C76 119.2(6) . . ?
C71 C70 C76 120.8(6) . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H18 120.0 . . ?
C66 C71 H18 120.0 . . ?
C68 C72 C74 115.4(14) . . ?
C68 C72 C73 112.0(12) . . ?
C74 C72 C73 111.3(14) . . ?
C68 C72 C75 106.4(13) . . ?
C74 C72 C75 105.7(13) . . ?
C73 C72 C75 105.3(14) . . ?
C72 C73 H37 109.5 . . ?
C72 C73 H38 109.5 . . ?
H37 C73 H38 109.5 . . ?
C72 C73 H39 109.5 . . ?
H37 C73 H39 109.5 . . ?
H38 C73 H39 109.5 . . ?
C72 C74 H40 109.5 . . ?
C72 C74 H41 109.5 . . ?
H40 C74 H41 109.5 . . ?
C72 C74 H42 109.5 . . ?
H40 C74 H42 109.5 . . ?
H41 C74 H42 109.5 . . ?
C72 C75 H43 109.5 . . ?
C72 C75 H44 109.5 . . ?
H43 C75 H44 109.5 . . ?
C72 C75 H45 109.5 . . ?
H43 C75 H45 109.5 . . ?
H44 C75 H45 109.5 . . ?
C70 C76 C77 107.8(7) . . ?
C70 C76 C78 110.1(6) . . ?
C77 C76 C78 109.8(8) . . ?
C70 C76 C79 113.1(7) . . ?
C77 C76 C79 108.3(9) . . ?
C78 C76 C79 107.6(10) . . ?
C76 C77 H46 109.5 . . ?
C76 C77 H47 109.5 . . ?
H46 C77 H47 109.5 . . ?
C76 C77 H48 109.5 . . ?
H46 C77 H48 109.5 . . ?
H47 C77 H48 109.5 . . ?
C76 C78 H49 109.5 . . ?
C76 C78 H50 109.5 . . ?
H49 C78 H50 109.5 . . ?
C76 C78 H51 109.5 . . ?
H49 C78 H51 109.5 . . ?
H50 C78 H51 109.5 . . ?
C76 C79 H52 109.5 . . ?
C76 C79 H53 109.5 . . ?
H52 C79 H53 109.5 . . ?
C76 C79 H54 109.5 . . ?
H52 C79 H54 109.5 . . ?
H53 C79 H54 109.5 . . ?
N4 Ni1 N1 90.65(10) . . ?
N4 Ni1 N3 89.20(10) . . ?
N1 Ni1 N3 178.58(10) . . ?
N4 Ni1 N2 179.73(11) . . ?
N1 Ni1 N2 89.62(10) . . ?
N3 Ni1 N2 90.53(10) . . ?
Cl5 C82 Cl3 117.3(11) . . ?
Cl5 C82 Cl4 114.9(10) . . ?
Cl3 C82 Cl4 119.6(11) . . ?
Cl5 C82 H91 99.6 . . ?
Cl3 C82 H91 99.6 . . ?
Cl4 C82 H91 99.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.7(4) . . . . ?
C20 C1 C2 C3 166.0(3) . . . . ?
C1 C2 C3 C4 3.9(4) . . . . ?
C1 C2 C3 Cl2 -178.8(3) . . . . ?
C2 C3 C4 N1 -3.8(4) . . . . ?
Cl2 C3 C4 N1 179.1(3) . . . . ?
C2 C3 C4 C5 167.9(3) . . . . ?
Cl2 C3 C4 C5 -9.3(5) . . . . ?
N1 C4 C5 C6 12.6(5) . . . . ?
C3 C4 C5 C6 -157.8(3) . . . . ?
N1 C4 C5 C21 -167.2(3) . . . . ?
C3 C4 C5 C21 22.4(5) . . . . ?
C4 C5 C6 N2 -17.3(5) . . . . ?
C21 C5 C6 N2 162.4(3) . . . . ?
C4 C5 C6 C7 154.2(3) . . . . ?
C21 C5 C6 C7 -26.0(5) . . . . ?
N2 C6 C7 C8 2.6(4) . . . . ?
C5 C6 C7 C8 -169.9(3) . . . . ?
N2 C6 C7 Cl1 177.0(3) . . . . ?
C5 C6 C7 Cl1 4.4(5) . . . . ?
C6 C7 C8 C9 -3.8(4) . . . . ?
Cl1 C7 C8 C9 -178.7(3) . . . . ?
C7 C8 C9 N2 3.8(4) . . . . ?
C7 C8 C9 C10 -170.1(3) . . . . ?
N2 C9 C10 C11 -10.2(5) . . . . ?
C8 C9 C10 C11 162.9(3) . . . . ?
N2 C9 C10 C24 175.1(3) . . . . ?
C8 C9 C10 C24 -11.8(5) . . . . ?
C9 C10 C11 N3 10.6(5) . . . . ?
C24 C10 C11 N3 -174.7(3) . . . . ?
C9 C10 C11 C12 -159.5(3) . . . . ?
C24 C10 C11 C12 15.2(5) . . . . ?
C10 C11 C12 C13 168.3(3) . . . . ?
N3 C11 C12 C13 -3.1(4) . . . . ?
C11 C12 C13 C14 3.4(4) . . . . ?
C12 C13 C14 N3 -2.8(4) . . . . ?
C12 C13 C14 C15 168.6(3) . . . . ?
N3 C14 C15 C16 12.7(5) . . . . ?
C13 C14 C15 C16 -157.4(3) . . . . ?
N3 C14 C15 C52 178.8(4) . . . . ?
C13 C14 C15 C52 8.7(6) . . . . ?
N3 C14 C15 C66 -167.0(4) . . . . ?
C13 C14 C15 C66 22.9(6) . . . . ?
C14 C15 C16 N4 -12.0(5) . . . . ?
C52 C15 C16 N4 -177.6(4) . . . . ?
C66 C15 C16 N4 167.8(4) . . . . ?
C14 C15 C16 C17 157.6(3) . . . . ?
C52 C15 C16 C17 -7.9(5) . . . . ?
C66 C15 C16 C17 -22.6(5) . . . . ?
N4 C16 C17 C18 4.7(3) . . . . ?
C15 C16 C17 C18 -166.2(3) . . . . ?
C16 C17 C18 C19 -5.3(3) . . . . ?
C17 C18 C19 N4 4.3(3) . . . . ?
C17 C18 C19 C20 -167.2(3) . . . . ?
N4 C19 C20 C1 -11.0(4) . . . . ?
C18 C19 C20 C1 159.4(3) . . . . ?
N4 C19 C20 C38 177.9(2) . . . . ?
C18 C19 C20 C38 -11.7(4) . . . . ?
N1 C1 C20 C19 12.0(4) . . . . ?
C2 C1 C20 C19 -154.9(3) . . . . ?
N1 C1 C20 C38 -177.0(3) . . . . ?
C2 C1 C20 C38 16.0(4) . . . . ?
C20 C1 N1 C4 -168.2(3) . . . . ?
C2 C1 N1 C4 0.3(3) . . . . ?
C20 C1 N1 Ni1 8.3(4) . . . . ?
C2 C1 N1 Ni1 176.8(2) . . . . ?
C5 C4 N1 C1 -170.1(3) . . . . ?
C3 C4 N1 C1 2.0(3) . . . . ?
C5 C4 N1 Ni1 13.5(4) . . . . ?
C3 C4 N1 Ni1 -174.4(2) . . . . ?
C5 C6 N2 C9 172.7(3) . . . . ?
C7 C6 N2 C9 -0.2(3) . . . . ?
C5 C6 N2 Ni1 -4.2(4) . . . . ?
C7 C6 N2 Ni1 -177.1(2) . . . . ?
C10 C9 N2 C6 171.8(3) . . . . ?
C8 C9 N2 C6 -2.1(4) . . . . ?
C10 C9 N2 Ni1 -11.2(5) . . . . ?
C8 C9 N2 Ni1 174.8(2) . . . . ?
C15 C14 N3 C11 -170.5(3) . . . . ?
C13 C14 N3 C11 0.9(3) . . . . ?
C15 C14 N3 Ni1 8.9(4) . . . . ?
C13 C14 N3 Ni1 -179.8(2) . . . . ?
C10 C11 N3 C14 -170.1(3) . . . . ?
C12 C11 N3 C14 1.3(3) . . . . ?
C10 C11 N3 Ni1 10.5(4) . . . . ?
C12 C11 N3 Ni1 -178.1(2) . . . . ?
C15 C16 N4 C19 168.9(3) . . . . ?
C17 C16 N4 C19 -1.9(3) . . . . ?
C15 C16 N4 Ni1 -10.3(4) . . . . ?
C17 C16 N4 Ni1 178.83(19) . . . . ?
C20 C19 N4 C16 170.4(3) . . . . ?
C18 C19 N4 C16 -1.4(3) . . . . ?
C20 C19 N4 Ni1 -10.4(4) . . . . ?
C18 C19 N4 Ni1 177.88(18) . . . . ?
C4 C5 C21 C23 -91.2(4) . . . . ?
C6 C5 C21 C23 89.1(4) . . . . ?
C4 C5 C21 C22 137.7(3) . . . . ?
C6 C5 C21 C22 -42.0(4) . . . . ?
C11 C10 C24 C29 -108.8(4) . . . . ?
C9 C10 C24 C29 66.0(4) . . . . ?
C11 C10 C24 C25 70.1(4) . . . . ?
C9 C10 C24 C25 -115.1(4) . . . . ?
C29 C24 C25 C26 -2.2(5) . . . . ?
C10 C24 C25 C26 178.9(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C24 C25 C26 C30 -179.0(3) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C30 C26 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C26 C27 C28 C34 176.7(4) . . . . ?
C25 C24 C29 C28 1.5(5) . . . . ?
C10 C24 C29 C28 -179.6(3) . . . . ?
C27 C28 C29 C24 0.1(6) . . . . ?
C34 C28 C29 C24 -177.8(3) . . . . ?
C25 C26 C30 C31 0.2(6) . . . . ?
C27 C26 C30 C31 -180.0(4) . . . . ?
C25 C26 C30 C33 -121.1(4) . . . . ?
C27 C26 C30 C33 58.8(5) . . . . ?
C25 C26 C30 C32 117.2(5) . . . . ?
C27 C26 C30 C32 -62.9(5) . . . . ?
C27 C28 C34 C37 128.5(5) . . . . ?
C29 C28 C34 C37 -53.7(6) . . . . ?
C27 C28 C34 C35 -111.6(4) . . . . ?
C29 C28 C34 C35 66.2(5) . . . . ?
C27 C28 C34 C36 7.9(6) . . . . ?
C29 C28 C34 C36 -174.3(4) . . . . ?
C19 C20 C38 C39 65.6(4) . . . . ?
C1 C20 C38 C39 -105.6(3) . . . . ?
C19 C20 C38 C43 -110.3(3) . . . . ?
C1 C20 C38 C43 78.5(4) . . . . ?
C43 C38 C39 C40 2.9(5) . . . . ?
C20 C38 C39 C40 -173.0(3) . . . . ?
C38 C39 C40 C41 -2.5(5) . . . . ?
C38 C39 C40 C44 175.4(3) . . . . ?
C39 C40 C41 C42 1.5(5) . . . . ?
C44 C40 C41 C42 -176.3(3) . . . . ?
C40 C41 C42 C43 -0.9(5) . . . . ?
C40 C41 C42 C48 177.1(3) . . . . ?
C41 C42 C43 C38 1.2(5) . . . . ?
C48 C42 C43 C38 -176.7(3) . . . . ?
C39 C38 C43 C42 -2.2(5) . . . . ?
C20 C38 C43 C42 173.7(3) . . . . ?
C41 C40 C44 C47 -2.2(4) . . . . ?
C39 C40 C44 C47 180.0(3) . . . . ?
C41 C40 C44 C46 117.9(3) . . . . ?
C39 C40 C44 C46 -59.9(4) . . . . ?
C41 C40 C44 C45 -122.4(3) . . . . ?
C39 C40 C44 C45 59.8(4) . . . . ?
C43 C42 C48 C51 -5.8(7) . . . . ?
C41 C42 C48 C51 176.3(5) . . . . ?
C43 C42 C48 C49 121.0(5) . . . . ?
C41 C42 C48 C49 -56.9(5) . . . . ?
C43 C42 C48 C50 -126.5(4) . . . . ?
C41 C42 C48 C50 55.6(5) . . . . ?
C14 C15 C52 C53 107.3(4) . . . . ?
C16 C15 C52 C53 -86.7(5) . . . . ?
C14 C15 C52 C57 -80.1(6) . . . . ?
C16 C15 C52 C57 85.9(6) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C15 C52 C53 C54 172.9(7) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C58 -178.2(6) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C58 C54 C55 C56 178.2(6) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C56 C62 179.6(6) . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C62 C56 C57 C52 -179.6(6) . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C15 C52 C57 C56 -172.4(7) . . . . ?
C53 C54 C58 C60 52.4(7) . . . . ?
C55 C54 C58 C60 -125.8(6) . . . . ?
C53 C54 C58 C61 173.7(6) . . . . ?
C55 C54 C58 C61 -4.5(8) . . . . ?
C53 C54 C58 C59 -66.0(7) . . . . ?
C55 C54 C58 C59 115.8(7) . . . . ?
C55 C56 C62 C65 -109.3(6) . . . . ?
C57 C56 C62 C65 70.3(7) . . . . ?
C55 C56 C62 C64 11.3(8) . . . . ?
C57 C56 C62 C64 -169.0(6) . . . . ?
C55 C56 C62 C63 131.9(6) . . . . ?
C57 C56 C62 C63 -48.5(8) . . . . ?
C14 C15 C66 C67 77.9(5) . . . . ?
C16 C15 C66 C67 -101.8(5) . . . . ?
C14 C15 C66 C71 -98.8(5) . . . . ?
C16 C15 C66 C71 81.5(6) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C15 C66 C67 C68 -176.6(7) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C72 -173.0(11) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C72 C68 C69 C70 173.1(10) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C69 C70 C76 -178.9(7) . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C76 C70 C71 C66 178.9(7) . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C15 C66 C71 C70 176.7(7) . . . . ?
C69 C68 C72 C74 5.8(19) . . . . ?
C67 C68 C72 C74 178.8(11) . . . . ?
C69 C68 C72 C73 -122.9(12) . . . . ?
C67 C68 C72 C73 50.2(17) . . . . ?
C69 C68 C72 C75 122.6(10) . . . . ?
C67 C68 C72 C75 -64.3(13) . . . . ?
C69 C70 C76 C77 51.1(7) . . . . ?
C71 C70 C76 C77 -127.8(7) . . . . ?
C69 C70 C76 C78 -68.8(9) . . . . ?
C71 C70 C76 C78 112.4(9) . . . . ?
C69 C70 C76 C79 170.8(7) . . . . ?
C71 C70 C76 C79 -8.1(10) . . . . ?
C16 N4 Ni1 N1 -158.8(2) . . . . ?
C19 N4 Ni1 N1 22.1(2) . . . . ?
C16 N4 Ni1 N3 22.6(2) . . . . ?
C19 N4 Ni1 N3 -156.4(2) . . . . ?
C1 N1 Ni1 N4 -20.9(2) . . . . ?
C4 N1 Ni1 N4 154.9(2) . . . . ?
C1 N1 Ni1 N2 159.1(2) . . . . ?
C4 N1 Ni1 N2 -25.1(2) . . . . ?
C14 N3 Ni1 N4 -22.0(2) . . . . ?
C11 N3 Ni1 N4 157.3(2) . . . . ?
C14 N3 Ni1 N2 158.0(2) . . . . ?
C11 N3 Ni1 N2 -22.8(2) . . . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_80413ad
_database_code_depnum_ccdc_archive 'CCDC 1900739'
loop_
_audit_author_name
_audit_author_address
'D. Shimizu'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C65 H71 N6 Ni), C6 H14'
_chemical_formula_sum            'C201 H227 N18 Ni3'
_chemical_formula_weight         3071.08

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.352(5)
_cell_length_b                   26.043(4)
_cell_length_c                   16.592(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.777(3)
_cell_angle_gamma                90
_cell_volume                     8847(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3929
_cell_measurement_theta_min      28.1
_cell_measurement_theta_max      68.3

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             3286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            29723
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.605
_diffrn_reflns_theta_max         68.517
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_point_group_measured_fraction_full 0.812
_reflns_number_total             13484
_reflns_number_gt                11719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_max     0.630
_reflns_Friedel_fraction_full    0.636

_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)+(0.1150P)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_abs_structure_details 
;
 Flack x determined using 3955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13484
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.62081(4) 0.5000 0.83256(6) 0.0297(2) Uani 1 2 d S T P . .
Ni2 Ni 0.68813(5) 0.5000 0.56490(6) 0.0318(2) Uani 1 2 d S T P . .
Ni3 Ni 0.39850(5) 0.5000 0.28713(7) 0.0496(3) Uani 1 2 d S T P . .
N5 N 0.55906(17) 0.44849(13) 0.8139(3) 0.0340(8) Uani 1 1 d . . . . .
N1 N 0.64606(17) 0.55197(13) 0.5958(2) 0.0321(7) Uani 1 1 d . . . . .
C45 C 0.7597(3) 0.5000 0.1457(4) 0.0437(15) Uani 1 2 d S T P . .
C46 C 0.8701(3) 0.5000 0.3079(4) 0.0328(12) Uani 1 2 d S T P . .
H1 H 0.8917 0.5000 0.2743 0.039 Uiso 1 2 calc R U P . .
N2 N 0.73010(18) 0.55215(15) 0.5356(3) 0.0368(8) Uani 1 1 d . . . . .
N6 N 0.68342(17) 0.44807(13) 0.8558(2) 0.0319(7) Uani 1 1 d . . . . .
C49 C 0.7737(3) 0.5000 0.4592(4) 0.0368(13) Uani 1 2 d S T P . .
C50 C 0.8021(3) 0.5000 0.2562(4) 0.0339(12) Uani 1 2 d S T P . .
C51 C 0.7599(3) 0.5000 0.8353(4) 0.0357(13) Uani 1 2 d S T P . .
C52 C 0.4922(2) 0.45318(16) 0.7675(3) 0.0357(9) Uani 1 1 d . . . . .
C53 C 0.7608(2) 0.54666(18) 0.4864(3) 0.0397(10) Uani 1 1 d . . . . .
C54 C 0.9074(3) 0.5000 0.4082(4) 0.0358(13) Uani 1 2 d S T P . .
N3 N 0.4642(2) 0.44816(17) 0.3246(3) 0.0469(10) Uani 1 1 d . . . . .
C56 C 0.8074(3) 0.5000 0.4056(4) 0.0339(12) Uani 1 2 d S TU P . .
C57 C 0.4597(3) 0.5000 0.7414(4) 0.0337(12) Uani 1 2 d S T P . .
C58 C 0.73856(19) 0.45288(17) 0.8539(3) 0.0345(9) Uani 1 1 d . . . . .
C59 C 0.3874(3) 0.5000 0.6962(4) 0.0369(13) Uani 1 2 d S T P . .
C60 C 0.5923(2) 0.54708(17) 0.5995(3) 0.0364(9) Uani 1 1 d . . . . .
C61 C 0.8752(3) 0.5000 0.4563(4) 0.0381(13) Uani 1 2 d S T P . .
H2 H 0.8997 0.5000 0.5244 0.046 Uiso 1 2 calc R U P . .
C62 C 0.6429(2) 0.32424(17) 0.9343(3) 0.0427(10) Uani 1 1 d . . . . .
N4 N 0.3333(2) 0.4476(3) 0.2529(3) 0.0646(15) Uani 1 1 d . . . . .
C64 C 0.5725(2) 0.39828(17) 0.8448(3) 0.0374(10) Uani 1 1 d . . . . .
C65 C 0.2544(3) 0.5000 0.6155(5) 0.0456(15) Uani 1 2 d S T P . .
H3 H 0.2085 0.5000 0.5871 0.055 Uiso 1 2 calc R U P . .
C66 C 0.5570(3) 0.5000 0.5822(4) 0.0376(13) Uani 1 2 d S T P . .
C67 C 0.6664(2) 0.60244(16) 0.6214(3) 0.0356(9) Uani 1 1 d . . . . .
C68 C 0.4912(3) 0.5000 0.5529(5) 0.0432(15) Uani 1 2 d S T P . .
C69 C 0.9821(3) 0.5000 0.4667(5) 0.0482(16) Uani 1 2 d S T P . .
C70 C 0.7169(4) 0.4523(3) 0.1128(4) 0.077(2) Uani 1 1 d . . . . .
H88 H 0.7445 0.4216 0.1340 0.115 Uiso 1 1 calc R U . . .
H89 H 0.6901 0.4523 0.1404 0.115 Uiso 1 1 calc R U . . .
H90 H 0.6884 0.4523 0.0427 0.115 Uiso 1 1 calc R U . . .
C71 C 0.8041(3) 0.5000 0.8059(4) 0.0384(14) Uani 1 2 d S T P . .
C72 C 0.4530(3) 0.4549(2) 0.5322(4) 0.0485(12) Uani 1 1 d . . . . .
C73 C 0.4643(2) 0.40518(18) 0.7657(3) 0.0422(10) Uani 1 1 d . . . . .
H24 H 0.4190 0.3978 0.7342 0.051 Uiso 1 1 calc R U . . .
C74 C 0.6360(2) 0.32005(17) 1.0120(3) 0.0416(10) Uani 1 1 d . . . . .
H25 H 0.6258 0.3498 1.0345 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5791(2) 0.59404(18) 0.6317(3) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.5441 0.6003 0.6400 0.051 Uiso 1 1 calc R U . . .
C76 C 0.6345(2) 0.37543(17) 0.8894(3) 0.0385(9) Uani 1 1 d . . . . .
C77 C 0.6140(3) 0.4544(2) 0.2721(5) 0.0562(14) Uani 1 1 d . . . . .
C78 C 0.6372(3) 0.2701(2) 1.1453(4) 0.0583(13) Uani 1 1 d . . . . .
C79 C 0.5241(2) 0.45348(19) 0.3373(3) 0.0455(12) Uani 1 1 d . . . . .
N7 N 0.4188(2) 0.4205(2) 0.5165(4) 0.0644(13) Uani 1 1 d . . . . .
C81 C 0.7840(3) 0.5948(2) 0.4769(4) 0.0493(11) Uani 1 1 d . . . . .
H5 H 0.8046 0.6014 0.4430 0.059 Uiso 1 1 calc R U . . .
C82 C 0.6264(2) 0.62753(18) 0.6478(3) 0.0414(10) Uani 1 1 d . . . . .
H6 H 0.6320 0.6614 0.6722 0.050 Uiso 1 1 calc R U . . .
C83 C 0.5929(3) 0.5000 0.2960(6) 0.0492(17) Uani 1 2 d S T P . .
C84 C 0.7283(2) 0.68180(18) 0.6368(3) 0.0433(10) Uani 1 1 d . . . . .
C85 C 0.8004(4) 0.5000 0.1009(4) 0.0506(17) Uani 1 2 d S T P . .
H91 H 0.8281 0.5306 0.1218 0.076 Uiso 0.5 1 calc R U P . .
H92 H 0.8278 0.4692 0.1213 0.076 Uiso 0.5 1 calc R U P . .
H93 H 0.7713 0.5002 0.0309 0.076 Uiso 1 2 calc R U P . .
C86 C 0.6439(2) 0.27285(19) 1.0581(4) 0.0463(11) Uani 1 1 d . . . . .
C87 C 0.6852(2) 0.39870(17) 0.8884(3) 0.0372(9) Uani 1 1 d . . . . .
C88 C 0.6871(3) 0.7207(2) 0.5799(4) 0.0556(13) Uani 1 1 d . . . . .
H7 H 0.6464 0.7125 0.5232 0.067 Uiso 1 1 calc R U . . .
N8 N 0.8547(2) 0.5781(2) 0.7747(4) 0.0633(13) Uani 1 1 d . . . . .
C90 C 0.7112(2) 0.62699(17) 0.6078(3) 0.0391(9) Uani 1 1 d . . . . .
C91 C 0.6561(3) 0.28025(19) 0.8994(4) 0.0517(12) Uani 1 1 d . . . . .
H26 H 0.6594 0.2827 0.8451 0.062 Uiso 1 1 calc R U . . .
C92 C 0.7881(3) 0.69352(19) 0.7211(3) 0.0468(11) Uani 1 1 d . . . . .
H8 H 0.8163 0.6666 0.7601 0.056 Uiso 1 1 calc R U . . .
N9 N 0.6316(3) 0.4203(2) 0.2487(5) 0.0713(14) Uani 1 1 d . . . . .
C94 C 0.8301(2) 0.5445(2) 0.7894(4) 0.0456(11) Uani 1 1 d . . . . .
C95 C 0.2788(4) 0.5000 0.5574(6) 0.070(3) Uani 1 2 d S T P . .
C96 C 0.6643(3) 0.2332(2) 0.9430(4) 0.0584(14) Uani 1 1 d . . . . .
C97 C 0.5479(3) 0.5000 0.3223(5) 0.0473(17) Uani 1 2 d S T P . .
C98 C 0.7718(3) 0.5000 0.3063(4) 0.0359(13) Uani 1 2 d S T P . .
H9 H 0.7254 0.5000 0.2719 0.043 Uiso 1 2 calc R U P . .
C99 C 0.7045(3) 0.7721(2) 0.6046(4) 0.0614(15) Uani 1 1 d . . . . .
C100 C 0.7437(2) 0.37426(19) 0.9112(4) 0.0469(11) Uani 1 1 d . . . . .
H27 H 0.7576 0.3409 0.9380 0.056 Uiso 1 1 calc R U . . .
C101 C 0.5137(2) 0.37166(18) 0.8166(4) 0.0450(11) Uani 1 1 d . . . . .
H28 H 0.5100 0.3370 0.8308 0.054 Uiso 1 1 calc R U . . .
C102 C 0.4058(3) 0.2282(3) 0.3086(5) 0.0719(18) Uani 1 1 d . . . . .
C103 C 1.0062(3) 0.5487(2) 0.5302(4) 0.0593(14) Uani 1 1 d . . . . .
H94 H 0.9886 0.5491 0.5711 0.089 Uiso 1 1 calc R U . . .
H95 H 1.0540 0.5485 0.5705 0.089 Uiso 1 1 calc R U . . .
H96 H 0.9913 0.5793 0.4894 0.089 Uiso 1 1 calc R U . . .
C104 C 0.7765(2) 0.40696(19) 0.8880(3) 0.0436(10) Uani 1 1 d . . . . .
H29 H 0.8167 0.4005 0.8933 0.052 Uiso 1 1 calc R U . . .
C105 C 0.2952(3) 0.5000 0.7134(5) 0.0440(14) Uani 1 2 d S T P . .
C106 C 0.3446(3) 0.3968(3) 0.2785(5) 0.072(2) Uani 1 1 d . . . . .
C107 C 0.8063(3) 0.7448(2) 0.7480(3) 0.0481(12) Uani 1 1 d . . . . .
C108 C 0.5605(3) 0.4063(2) 0.3717(4) 0.0509(12) Uani 1 1 d . . . . .
H10 H 0.6033 0.4001 0.3860 0.061 Uiso 1 1 calc R U . . .
C109 C 0.7376(2) 0.60279(18) 0.5603(3) 0.0393(10) Uani 1 1 d . . . . .
C110 C 0.6583(3) 0.23059(19) 1.0221(4) 0.0531(12) Uani 1 1 d . . . . .
H30 H 0.6644 0.1983 1.0525 0.064 Uiso 1 1 calc R U . . .
C111 C 0.4137(4) 0.2152(3) 0.3953(5) 0.0730(18) Uani 1 1 d . . . . .
H11 H 0.4149 0.1798 0.4101 0.088 Uiso 1 1 calc R U . . .
C112 C 0.4615(3) 0.3972(2) 0.3478(4) 0.0532(13) Uani 1 1 d . . . . .
C113 C 0.5209(3) 0.3723(2) 0.3796(4) 0.0541(13) Uani 1 1 d . . . . .
H12 H 0.5316 0.3380 0.4025 0.065 Uiso 1 1 calc R U . . .
C115 C 0.7713(3) 0.6295(2) 0.5249(4) 0.0526(12) Uani 1 1 d . . . . .
H13 H 0.7826 0.6649 0.5334 0.063 Uiso 1 1 calc R U . . .
C116 C 0.2688(4) 0.5000 0.7787(7) 0.066(2) Uani 1 2 d S T P . .
C118 C 0.2664(3) 0.4538(4) 0.1957(4) 0.085(3) Uani 1 1 d . . . . .
C119 C 0.6288(5) 0.2149(3) 1.1689(7) 0.084(2) Uani 1 1 d . . . . .
H31 H 0.6664 0.1942 1.1820 0.126 Uiso 1 1 calc R U . . .
H32 H 0.6259 0.2149 1.2256 0.126 Uiso 1 1 calc R U . . .
H33 H 0.5888 0.2002 1.1144 0.126 Uiso 1 1 calc R U . . .
C120 C 0.7638(3) 0.7824(2) 0.6886(4) 0.0554(13) Uani 1 1 d . . . . .
H14 H 0.7758 0.8173 0.7061 0.066 Uiso 1 1 calc R U . . .
C169 C 0.6802(6) 0.1848(3) 0.9064(7) 0.093(3) Uani 1 1 d . . . . .
C122 C 0.4023(3) 0.2807(3) 0.2872(5) 0.0693(17) Uani 1 1 d . . . . .
H15 H 0.3958 0.2912 0.2278 0.083 Uiso 1 1 calc R U . . .
C123 C 0.8751(4) 0.7291(3) 0.9251(4) 0.077(2) Uani 1 1 d . . . . .
H118 H 0.8680 0.6922 0.9117 0.115 Uiso 1 1 calc R U . . .
H119 H 0.9181 0.7346 0.9837 0.115 Uiso 1 1 calc R U . . .
H120 H 0.8412 0.7429 0.9337 0.115 Uiso 1 1 calc R U . . .
C124 C 0.3974(4) 0.1881(3) 0.2355(5) 0.082(2) Uani 1 1 d . U . . .
C125 C 0.6566(5) 0.8138(3) 0.5382(6) 0.092(3) Uani 1 1 d . . . . .
C126 C 1.0100(4) 0.5000 0.4035(7) 0.076(3) Uani 1 2 d S T P . .
H97 H 1.0579 0.5000 0.4441 0.114 Uiso 1 2 calc R U P . .
H98 H 0.9951 0.4693 0.3630 0.114 Uiso 0.5 1 calc R U P . .
H99 H 0.9951 0.5307 0.3630 0.114 Uiso 0.5 1 calc R U P . .
C127 C 0.5776(4) 0.2990(2) 1.1264(5) 0.0645(15) Uani 1 1 d . . . . .
H34 H 0.5384 0.2837 1.0713 0.097 Uiso 1 1 calc R U . . .
H35 H 0.5747 0.2969 1.1830 0.097 Uiso 1 1 calc R U . . .
H36 H 0.5809 0.3350 1.1126 0.097 Uiso 1 1 calc R U . . .
C128 C 0.3620(3) 0.5000 0.7532(5) 0.0498(17) Uani 1 2 d S T P . .
H16 H 0.3909 0.5000 0.8209 0.060 Uiso 1 2 calc R U P . .
C129 C 0.4198(4) 0.2516(3) 0.4625(6) 0.083(2) Uani 1 1 d . . . . .
C130 C 0.4258(5) 0.2384(3) 0.5550(7) 0.095(3) Uani 1 1 d . . . . .
C131 C 0.4361(5) 0.1814(3) 0.5783(7) 0.093(3) Uani 1 1 d . . . . .
H100 H 0.4397 0.1752 0.6393 0.140 Uiso 1 1 calc R U . . .
H101 H 0.3990 0.1620 0.5272 0.140 Uiso 1 1 calc R U . . .
H102 H 0.4764 0.1701 0.5836 0.140 Uiso 1 1 calc R U . . .
C132 C 0.6975(4) 0.2946(5) 1.2312(5) 0.099(3) Uani 1 1 d . . . . .
H37 H 0.7367 0.2763 1.2445 0.149 Uiso 1 1 calc R U . . .
H38 H 0.7004 0.3307 1.2170 0.149 Uiso 1 1 calc R U . . .
H39 H 0.6942 0.2926 1.2874 0.149 Uiso 1 1 calc R U . . .
C133 C 0.4048(3) 0.3730(3) 0.3279(5) 0.0644(16) Uani 1 1 d . . . . .
C134 C 0.8721(3) 0.7564(2) 0.8409(4) 0.0639(16) Uani 1 1 d . . . . .
C135 C 0.2333(4) 0.5000 0.1624(6) 0.088(4) Uani 1 2 d S T P . .
C136 C 0.8834(4) 0.8136(3) 0.8632(5) 0.084(2) Uani 1 1 d . . . . .
H121 H 0.8816 0.8316 0.8099 0.126 Uiso 1 1 calc R U . . .
H122 H 0.8494 0.8272 0.8720 0.126 Uiso 1 1 calc R U . . .
H123 H 0.9263 0.8189 0.9220 0.126 Uiso 1 1 calc R U . . .
C137 C 0.4165(5) 0.3034(3) 0.4382(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.4201 0.3292 0.4813 0.102 Uiso 1 1 calc R U . . .
C138 C 0.4081(4) 0.3172(3) 0.3520(5) 0.0708(18) Uani 1 1 d . . . . .
C139 C 0.2823(4) 0.3711(4) 0.2373(7) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.2761 0.3359 0.2455 0.119 Uiso 1 1 calc R U . . .
C141 C 0.5894(5) 0.8048(4) 0.5264(8) 0.112(4) Uani 1 1 d . . . . .
H124 H 0.5945 0.8077 0.5890 0.168 Uiso 1 1 calc R U . . .
H125 H 0.5581 0.8306 0.4826 0.168 Uiso 1 1 calc R U . . .
H126 H 0.5733 0.7704 0.5001 0.168 Uiso 1 1 calc R U . . .
C142 C 0.3455(4) 0.5000 0.6000(6) 0.0564(19) Uani 1 2 d S T P . .
H19 H 0.3626 0.5000 0.5604 0.068 Uiso 1 2 calc R U P . .
C143 C 0.2358(4) 0.4047(5) 0.1866(6) 0.103(3) Uani 1 1 d . . . . .
H20 H 0.1902 0.3979 0.1504 0.123 Uiso 1 1 calc R U . . .
C145 C 0.6777(6) 0.8671(3) 0.5850(7) 0.106(4) Uani 1 1 d . . . . .
H127 H 0.6809 0.8667 0.6465 0.159 Uiso 1 1 calc R U . . .
H128 H 0.7202 0.8759 0.5957 0.159 Uiso 1 1 calc R U . . .
H129 H 0.6452 0.8927 0.5427 0.159 Uiso 1 1 calc R U . . .
C146 C 0.9282(4) 0.7347(4) 0.8332(6) 0.092(2) Uani 1 1 d . . . . .
H130 H 0.9213 0.6979 0.8189 0.137 Uiso 1 1 calc R U . . .
H131 H 0.9290 0.7524 0.7818 0.137 Uiso 1 1 calc R U . . .
H132 H 0.9700 0.7399 0.8941 0.137 Uiso 1 1 calc R U . . .
C147 C 0.2936(5) 0.5478(4) 0.8416(7) 0.096(3) Uani 1 1 d . . . . .
H40 H 0.3415 0.5482 0.8785 0.144 Uiso 1 1 calc R U . C .
H41 H 0.2768 0.5785 0.8010 0.144 Uiso 1 1 calc R U . . .
H42 H 0.2785 0.5475 0.8856 0.144 Uiso 1 1 calc R U . . .
C148 C 0.1950(6) 0.5000 0.7223(9) 0.087(3) Uani 1 2 d S T P . .
H43 H 0.1785 0.4694 0.6816 0.131 Uiso 0.5 1 calc R U P C .
H44 H 0.1801 0.4998 0.7667 0.131 Uiso 1 2 calc R U P . .
H45 H 0.1785 0.5308 0.6821 0.131 Uiso 0.5 1 calc R U P . .
C151 C 0.6499(6) 0.8095(3) 0.4436(6) 0.100(3) Uani 1 1 d . . . . .
H133 H 0.6364 0.7745 0.4187 0.150 Uiso 1 1 calc R U . . .
H134 H 0.6169 0.8340 0.3985 0.150 Uiso 1 1 calc R U . . .
H135 H 0.6919 0.8172 0.4514 0.150 Uiso 1 1 calc R U . . .
C152 C 0.4545(7) 0.2028(5) 0.2126(8) 0.120(4) Uani 1 1 d . U . . .
H103 H 0.4979 0.2001 0.2717 0.180 Uiso 1 1 calc R U . . .
H104 H 0.4515 0.1789 0.1647 0.180 Uiso 1 1 calc R U . . .
H105 H 0.4477 0.2380 0.1879 0.180 Uiso 1 1 calc R U . . .
C153 C 0.4855(6) 0.2672(3) 0.6382(7) 0.098(3) Uani 1 1 d . . . . .
H106 H 0.4898 0.2587 0.6990 0.147 Uiso 1 1 calc R U . . .
H107 H 0.5252 0.2567 0.6412 0.147 Uiso 1 1 calc R U . . .
H108 H 0.4792 0.3043 0.6272 0.147 Uiso 1 1 calc R U . . .
C156 C 0.4169(7) 0.1358(3) 0.2745(7) 0.119(4) Uani 1 1 d . . . . .
H109 H 0.4596 0.1369 0.3350 0.179 Uiso 1 1 calc R U . . .
H110 H 0.3844 0.1216 0.2858 0.179 Uiso 1 1 calc R U . . .
H111 H 0.4197 0.1141 0.2285 0.179 Uiso 1 1 calc R U . . .
C158 C 0.3344(6) 0.1930(5) 0.1447(9) 0.164(6) Uani 1 1 d . U . . .
H112 H 0.3263 0.2291 0.1253 0.245 Uiso 1 1 calc R U . . .
H113 H 0.3350 0.1728 0.0953 0.245 Uiso 1 1 calc R U . . .
H114 H 0.2997 0.1802 0.1525 0.245 Uiso 1 1 calc R U . . .
C159 C 0.3605(6) 0.2563(4) 0.5464(8) 0.106(3) Uani 1 1 d . . . . .
H115 H 0.3630 0.2481 0.6059 0.158 Uiso 1 1 calc R U . . .
H116 H 0.3550 0.2934 0.5352 0.158 Uiso 1 1 calc R U . . .
H117 H 0.3232 0.2384 0.4927 0.158 Uiso 1 1 calc R U . . .
C173 C 0.0175(5) 0.0562(4) 0.9910(6) 0.0425(18) Uani 0.5 1 d D U P A -1
H136 H 0.0015 0.0601 0.9223 0.051 Uiso 0.5 1 calc R U P A -1
H137 H 0.0592 0.0753 1.0269 0.051 Uiso 0.5 1 calc R U P A -1
C174 C 0.0321(7) 0.0111(5) 1.0096(10) 0.094(4) Uani 0.5 1 d D U P A -1
H138 H 0.0639 0.0019 0.9931 0.141 Uiso 0.5 1 calc R U P A -1
H139 H 0.0513 0.0053 1.0782 0.141 Uiso 0.5 1 calc R U P A -1
H140 H -0.0071 -0.0101 0.9724 0.141 Uiso 0.5 1 calc R U P A -1
C180 C -0.0968(12) 0.1308(9) 1.0810(15) 0.113(5) Uani 0.5 1 d D U P A -1
H141 H -0.0958 0.1408 1.1387 0.170 Uiso 0.5 1 calc R U P A -1
H142 H -0.0861 0.1606 1.0560 0.170 Uiso 0.5 1 calc R U P A -1
H143 H -0.1406 0.1184 1.0324 0.170 Uiso 0.5 1 calc R U P A -1
C179 C -0.0566(11) 0.0966(8) 1.1012(14) 0.117(4) Uani 0.5 1 d D U P A -1
H144 H -0.0157 0.1118 1.1546 0.141 Uiso 0.5 1 calc R U P A -1
H145 H -0.0692 0.0703 1.1315 0.141 Uiso 0.5 1 calc R U P A -1
C177 C -0.0221(7) 0.0811(5) 1.0030(10) 0.088(3) Uani 0.5 1 d D U P A -1
H146 H -0.0055 0.1168 1.0169 0.106 Uiso 0.5 1 calc R U P A -1
H147 H -0.0635 0.0820 0.9393 0.106 Uiso 0.5 1 calc R U P A -1
C178 C -0.0380(9) 0.0713(7) 1.0614(14) 0.113(4) Uani 0.5 1 d D U P A -1
H148 H -0.0719 0.0445 1.0288 0.136 Uiso 0.5 1 calc R U P A -1
H149 H 0.0007 0.0534 1.1143 0.136 Uiso 0.5 1 calc R U P A -1
C157 C 0.1613(2) 0.4858(3) 0.0957(3) 0.053(3) Uani 0.5 1 d G . P B -1
C117 C 0.1340(2) 0.4993(6) 0.0003(4) 0.061(3) Uani 0.5 1 d G . P B -1
H21 H 0.1612 0.5113 -0.0205 0.073 Uiso 0.5 1 calc R U P B -1
C114 C 0.0670(3) 0.4953(6) -0.0646(3) 0.068(3) Uani 0.5 1 d G . P B -1
C149 C 0.0272(2) 0.4778(5) -0.0341(4) 0.066(4) Uani 0.5 1 d G . P B -1
H22 H -0.0186 0.4751 -0.0785 0.079 Uiso 0.5 1 calc R U P B -1
C162 C 0.0545(3) 0.4642(4) 0.0613(4) 0.068(3) Uani 0.5 1 d G . P B -1
C163 C 0.1216(3) 0.4682(4) 0.1261(3) 0.067(3) Uani 0.5 1 d G . P B -1
H23 H 0.1402 0.4589 0.1913 0.080 Uiso 0.5 1 calc R U P B -1
C186 C 0.2488(6) 0.5217(6) 0.3949(9) 0.105(6) Uani 0.5 1 d D U P C -1
H46 H 0.2405 0.5561 0.4098 0.157 Uiso 0.5 1 calc R U P C -1
H47 H 0.2945 0.5191 0.4139 0.157 Uiso 0.5 1 calc R U P C -1
H48 H 0.2201 0.5154 0.3258 0.157 Uiso 0.5 1 calc R U P C -1
C187 C 0.2488(7) 0.4293(6) 0.4240(10) 0.102(5) Uani 0.5 1 d D U P C -1
H49 H 0.2405 0.4029 0.4582 0.152 Uiso 0.5 1 calc R U P C -1
H50 H 0.2200 0.4236 0.3547 0.152 Uiso 0.5 1 calc R U P C -1
H51 H 0.2944 0.4273 0.4428 0.152 Uiso 0.5 1 calc R U P C -1
C185 C 0.1628(5) 0.4839(6) 0.4112(8) 0.090(6) Uani 0.5 1 d D U P C -1
H52 H 0.1529 0.4585 0.4453 0.135 Uiso 0.5 1 calc R U P C -1
H53 H 0.1513 0.5183 0.4216 0.135 Uiso 0.5 1 calc R U P C -1
H54 H 0.1374 0.4761 0.3425 0.135 Uiso 0.5 1 calc R U P C -1
C184 C 0.2354(5) 0.4820(4) 0.4490(8) 0.079(4) Uani 0.5 1 d D U P C -1
C166 C -0.0422(13) 0.4791(9) 0.066(2) 0.127(9) Uani 0.5 1 d . . P B -1
H55 H -0.0642 0.4880 -0.0017 0.191 Uiso 0.5 1 calc R U P B -1
H56 H -0.0742 0.4653 0.0792 0.191 Uiso 0.5 1 calc R U P B -1
H57 H -0.0219 0.5099 0.1054 0.191 Uiso 0.5 1 calc R U P B -1
C164 C 0.0101(6) 0.4390(8) 0.0916(10) 0.081(4) Uani 0.5 1 d . . P B -1
C165 C -0.0275(8) 0.3917(7) 0.0275(8) 0.088(5) Uani 0.5 1 d . . P B -1
H58 H 0.0035 0.3641 0.0401 0.133 Uiso 0.5 1 calc R U P B -1
H59 H -0.0592 0.3797 0.0423 0.133 Uiso 0.5 1 calc R U P B -1
H60 H -0.0504 0.4016 -0.0402 0.133 Uiso 0.5 1 calc R U P B -1
C175 C 0.0478(9) 0.4222(9) 0.1960(10) 0.105(7) Uani 0.5 1 d . . P B -1
H61 H 0.0805 0.3964 0.2067 0.157 Uiso 0.5 1 calc R U P B -1
H62 H 0.0697 0.4519 0.2374 0.157 Uiso 0.5 1 calc R U P B -1
H63 H 0.0175 0.4072 0.2112 0.157 Uiso 0.5 1 calc R U P B -1
C161 C 0.6830(17) 0.1937(6) 0.8222(17) 0.125(10) Uani 0.62(2) 1 d . . P D 2
H64 H 0.7109 0.2235 0.8333 0.187 Uiso 0.62(2) 1 calc R U P D 2
H65 H 0.7012 0.1633 0.8100 0.187 Uiso 0.62(2) 1 calc R U P D 2
H66 H 0.6389 0.2002 0.7667 0.187 Uiso 0.62(2) 1 calc R U P D 2
C170 C 0.7553(10) 0.1691(6) 0.9946(13) 0.100(6) Uani 0.62(2) 1 d . . P D 2
H67 H 0.7558 0.1627 1.0532 0.149 Uiso 0.62(2) 1 calc R U P D 2
H68 H 0.7691 0.1380 0.9770 0.149 Uiso 0.62(2) 1 calc R U P D 2
H69 H 0.7853 0.1972 1.0056 0.149 Uiso 0.62(2) 1 calc R U P D 2
C171 C 0.6404(19) 0.1415(5) 0.902(2) 0.150(13) Uani 0.62(2) 1 d . . P D 2
H70 H 0.6420 0.1391 0.9618 0.224 Uiso 0.62(2) 1 calc R U P D 2
H71 H 0.5951 0.1466 0.8482 0.224 Uiso 0.62(2) 1 calc R U P D 2
H72 H 0.6574 0.1097 0.8915 0.224 Uiso 0.62(2) 1 calc R U P D 2
C181 C 0.6124(18) 0.1757(6) 0.7977(13) 0.107(13) Uani 0.38(2) 1 d . . P D 3
H73 H 0.6010 0.2076 0.7607 0.161 Uiso 0.38(2) 1 calc R U P D 3
H74 H 0.6201 0.1484 0.7642 0.161 Uiso 0.38(2) 1 calc R U P D 3
H75 H 0.5764 0.1656 0.8048 0.161 Uiso 0.38(2) 1 calc R U P D 3
C182 C 0.6990(17) 0.1400(9) 0.9632(17) 0.091(10) Uani 0.38(2) 1 d . . P D 3
H76 H 0.7076 0.1124 0.9314 0.136 Uiso 0.38(2) 1 calc R U P D 3
H77 H 0.7387 0.1470 1.0259 0.136 Uiso 0.38(2) 1 calc R U P D 3
H78 H 0.6639 0.1296 0.9719 0.136 Uiso 0.38(2) 1 calc R U P D 3
C183 C 0.739(2) 0.1978(9) 0.890(2) 0.098(9) Uani 0.38(2) 1 d . . P D 3
H79 H 0.7283 0.2288 0.8509 0.148 Uiso 0.38(2) 1 calc R U P D 3
H80 H 0.7798 0.2035 0.9525 0.148 Uiso 0.38(2) 1 calc R U P D 3
H81 H 0.7450 0.1689 0.8577 0.148 Uiso 0.38(2) 1 calc R U P D 3
C189 C 0.0861(5) 0.5000 -0.2003(7) 0.106(5) Uani 1 2 d S T P B .
H82 H 0.1189 0.4735 -0.1630 0.159 Uiso 0.5 1 calc R U P . .
H83 H 0.0651 0.4928 -0.2688 0.159 Uiso 0.5 1 calc R U P . .
H84 H 0.1073 0.5337 -0.1857 0.159 Uiso 0.5 1 calc R U P . .
C188 C 0.0350(4) 0.5000 -0.1746(7) 0.117(6) Uani 1 2 d S T P . .
C155 C -0.0122(7) 0.4614(8) -0.2294(11) 0.160(5) Uani 1 1 d . U . . .
H85 H 0.0076 0.4274 -0.2064 0.240 Uiso 1 1 calc R U . . .
H86 H -0.0494 0.4650 -0.2223 0.240 Uiso 1 1 calc R U . . .
H87 H -0.0271 0.4650 -0.2971 0.240 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 1.911(4) . ?
Ni1 N5 1.911(4) 2_565 ?
Ni1 N6 1.915(4) . ?
Ni1 N6 1.915(4) 2_565 ?
Ni2 N2 1.914(4) 2_565 ?
Ni2 N2 1.914(4) . ?
Ni2 N1 1.927(4) . ?
Ni2 N1 1.927(4) 2_565 ?
Ni3 N3 1.922(5) . ?
Ni3 N3 1.922(5) 2_565 ?
Ni3 N4 1.932(6) 2_565 ?
Ni3 N4 1.932(6) . ?
N5 C64 1.378(6) . ?
N5 C52 1.380(6) . ?
N1 C60 1.350(6) . ?
N1 C67 1.388(6) . ?
C45 C70 1.521(8) . ?
C45 C70 1.521(8) 2_565 ?
C45 C85 1.526(10) . ?
C45 C50 1.542(8) . ?
C46 C50 1.393(9) . ?
C46 C54 1.399(8) . ?
C46 H1 0.9500 . ?
N2 C109 1.364(6) . ?
N2 C53 1.380(6) . ?
N6 C58 1.366(6) . ?
N6 C87 1.386(6) . ?
C49 C53 1.390(6) . ?
C49 C53 1.390(6) 2_565 ?
C49 C56 1.503(9) . ?
C50 C98 1.378(9) . ?
C51 C71 1.404(10) . ?
C51 C58 1.429(6) . ?
C51 C58 1.429(6) 2_565 ?
C52 C57 1.389(5) . ?
C52 C73 1.414(7) . ?
C53 C81 1.419(7) . ?
C54 C61 1.391(10) . ?
C54 C69 1.529(8) . ?
N3 C79 1.362(7) . ?
N3 C112 1.392(8) . ?
C56 C98 1.387(8) . ?
C56 C61 1.388(9) . ?
C57 C52 1.389(5) 2_565 ?
C57 C59 1.493(9) . ?
C58 C104 1.427(6) . ?
C59 C142 1.352(11) . ?
C59 C128 1.380(11) . ?
C60 C66 1.434(6) . ?
C60 C75 1.438(7) . ?
C61 H2 0.9500 . ?
C62 C74 1.391(7) . ?
C62 C91 1.397(8) . ?
C62 C76 1.486(6) . ?
N4 C106 1.371(11) . ?
N4 C118 1.380(8) . ?
C64 C76 1.403(7) . ?
C64 C101 1.422(7) . ?
C65 C105 1.370(11) . ?
C65 C95 1.378(12) . ?
C65 H3 0.9500 . ?
C66 C68 1.398(11) . ?
C66 C60 1.434(6) 2_565 ?
C67 C90 1.384(7) . ?
C67 C82 1.423(7) . ?
C68 C72 1.422(7) 2_565 ?
C68 C72 1.422(7) . ?
C69 C126 1.528(12) . ?
C69 C103 1.546(7) . ?
C69 C103 1.546(7) 2_565 ?
C70 H88 0.9800 . ?
C70 H89 0.9800 . ?
C70 H90 0.9800 . ?
C71 C94 1.418(7) 2_565 ?
C71 C94 1.418(7) . ?
C72 N7 1.153(8) . ?
C73 C101 1.350(7) . ?
C73 H24 0.9500 . ?
C74 C86 1.405(7) . ?
C74 H25 0.9500 . ?
C75 C82 1.351(7) . ?
C75 H4 0.9500 . ?
C76 C87 1.385(7) . ?
C77 N9 1.140(8) . ?
C77 C83 1.432(8) . ?
C78 C127 1.509(10) . ?
C78 C132 1.526(11) . ?
C78 C119 1.534(9) . ?
C78 C86 1.543(8) . ?
C79 C97 1.422(7) . ?
C79 C108 1.439(8) . ?
C81 C115 1.346(8) . ?
C81 H5 0.9500 . ?
C82 H6 0.9500 . ?
C83 C97 1.383(12) . ?
C83 C77 1.432(8) 2_565 ?
C84 C88 1.378(8) . ?
C84 C92 1.401(7) . ?
C84 C90 1.492(7) . ?
C85 H91 0.9800 . ?
C85 H92 0.9800 . ?
C85 H93 0.9800 . ?
C86 C110 1.385(8) . ?
C87 C100 1.412(7) . ?
C88 C99 1.396(8) . ?
C88 H7 0.9500 . ?
N8 C94 1.157(8) . ?
C90 C109 1.409(7) . ?
C91 C96 1.380(8) . ?
C91 H26 0.9500 . ?
C92 C107 1.402(7) . ?
C92 H8 0.9500 . ?
C95 C142 1.377(11) . ?
C95 C184 1.585(14) . ?
C96 C110 1.398(9) . ?
C96 C169 1.537(9) . ?
C97 C79 1.422(7) 2_565 ?
C98 H9 0.9500 . ?
C99 C120 1.385(9) . ?
C99 C125 1.538(10) . ?
C100 C104 1.357(8) . ?
C100 H27 0.9500 . ?
C101 H28 0.9500 . ?
C102 C111 1.386(11) . ?
C102 C122 1.402(11) . ?
C102 C124 1.528(8) . ?
C103 H94 0.9800 . ?
C103 H95 0.9800 . ?
C103 H96 0.9800 . ?
C104 H29 0.9500 . ?
C105 C128 1.387(10) . ?
C105 C116 1.530(12) . ?
C106 C133 1.380(11) . ?
C106 C139 1.446(9) . ?
C107 C120 1.377(8) . ?
C107 C134 1.537(8) . ?
C108 C113 1.366(9) . ?
C108 H10 0.9500 . ?
C109 C115 1.422(8) . ?
C110 H30 0.9500 . ?
C111 C129 1.409(10) . ?
C111 H11 0.9500 . ?
C112 C133 1.387(8) . ?
C112 C113 1.401(9) . ?
C113 H12 0.9500 . ?
C115 H13 0.9500 . ?
C116 C148 1.513(15) . ?
C116 C147 1.523(10) . ?
C116 C147 1.524(10) 2_565 ?
C118 C135 1.386(11) . ?
C118 C143 1.446(15) . ?
C119 H31 0.9800 . ?
C119 H32 0.9800 . ?
C119 H33 0.9800 . ?
C120 H14 0.9500 . ?
C169 C182 1.41(2) . ?
C169 C161 1.453(18) . ?
C169 C171 1.46(2) . ?
C169 C183 1.63(3) . ?
C169 C170 1.66(2) . ?
C169 C181 1.68(3) . ?
C122 C138 1.384(9) . ?
C122 H15 0.9500 . ?
C123 C134 1.533(9) . ?
C123 H118 0.9800 . ?
C123 H119 0.9800 . ?
C123 H120 0.9800 . ?
C124 C158 1.462(13) . ?
C124 C156 1.472(13) . ?
C124 C152 1.673(17) . ?
C125 C151 1.491(14) . ?
C125 C145 1.537(11) . ?
C125 C141 1.557(17) . ?
C126 H97 0.9800 . ?
C126 H98 0.9800 . ?
C126 H99 0.9800 . ?
C127 H34 0.9800 . ?
C127 H35 0.9800 . ?
C127 H36 0.9800 . ?
C128 H16 0.9500 . ?
C129 C137 1.396(12) . ?
C129 C130 1.501(12) . ?
C130 C131 1.521(14) . ?
C130 C153 1.553(12) . ?
C130 C159 1.588(16) . ?
C131 H100 0.9800 . ?
C131 H101 0.9800 . ?
C131 H102 0.9800 . ?
C132 H37 0.9800 . ?
C132 H38 0.9800 . ?
C132 H39 0.9800 . ?
C133 C138 1.498(10) . ?
C134 C136 1.524(9) . ?
C134 C146 1.546(13) . ?
C135 C118 1.386(11) 2_565 ?
C135 C157 1.529(9) . ?
C136 H121 0.9800 . ?
C136 H122 0.9800 . ?
C136 H123 0.9800 . ?
C137 C138 1.378(11) . ?
C137 H17 0.9500 . ?
C139 C143 1.312(17) . ?
C139 H18 0.9500 . ?
C141 H124 0.9800 . ?
C141 H125 0.9800 . ?
C141 H126 0.9800 . ?
C142 H19 0.9500 . ?
C143 H20 0.9500 . ?
C145 H127 0.9800 . ?
C145 H128 0.9800 . ?
C145 H129 0.9800 . ?
C146 H130 0.9800 . ?
C146 H131 0.9800 . ?
C146 H132 0.9800 . ?
C147 H40 0.9800 . ?
C147 H41 0.9800 . ?
C147 H42 0.9800 . ?
C148 H43 0.9800 . ?
C148 H44 0.9800 . ?
C148 H45 0.9800 . ?
C151 H133 0.9800 . ?
C151 H134 0.9800 . ?
C151 H135 0.9800 . ?
C152 H103 0.9800 . ?
C152 H104 0.9800 . ?
C152 H105 0.9800 . ?
C153 H106 0.9800 . ?
C153 H107 0.9800 . ?
C153 H108 0.9800 . ?
C156 H109 0.9800 . ?
C156 H110 0.9800 . ?
C156 H111 0.9800 . ?
C158 H112 0.9800 . ?
C158 H113 0.9800 . ?
C158 H114 0.9800 . ?
C159 H115 0.9800 . ?
C159 H116 0.9800 . ?
C159 H117 0.9800 . ?
C173 C174 1.216(11) . ?
C173 C177 1.264(10) . ?
C173 H136 0.9900 . ?
C173 H137 0.9900 . ?
C174 H138 0.9800 . ?
C174 H139 0.9800 . ?
C174 H140 0.9800 . ?
C180 C179 1.230(13) . ?
C180 H141 0.9800 . ?
C180 H142 0.9800 . ?
C180 H143 0.9800 . ?
C179 C178 1.181(16) . ?
C179 H144 0.9900 . ?
C179 H145 0.9900 . ?
C177 C178 1.249(12) . ?
C177 H146 0.9900 . ?
C177 H147 0.9900 . ?
C178 H148 0.9900 . ?
C178 H149 0.9900 . ?
C157 C117 1.3900 . ?
C157 C163 1.3900 . ?
C117 C114 1.3900 . ?
C117 H21 0.9500 . ?
C114 C149 1.3900 . ?
C114 C188 1.553(11) . ?
C149 C162 1.3900 . ?
C149 H22 0.9500 . ?
C162 C163 1.3900 . ?
C162 C164 1.562(16) . ?
C163 H23 0.9500 . ?
C186 C184 1.515(12) . ?
C186 H46 0.9800 . ?
C186 H47 0.9800 . ?
C186 H48 0.9800 . ?
C187 C184 1.521(13) . ?
C187 H49 0.9800 . ?
C187 H50 0.9800 . ?
C187 H51 0.9800 . ?
C185 C184 1.525(12) . ?
C185 H52 0.9800 . ?
C185 H53 0.9800 . ?
C185 H54 0.9800 . ?
C166 C164 1.52(3) . ?
C166 H55 0.9800 . ?
C166 H56 0.9800 . ?
C166 H57 0.9800 . ?
C164 C175 1.52(2) . ?
C164 C165 1.56(2) . ?
C165 H58 0.9800 . ?
C165 H59 0.9800 . ?
C165 H60 0.9800 . ?
C175 H61 0.9800 . ?
C175 H62 0.9800 . ?
C175 H63 0.9800 . ?
C161 H64 0.9800 . ?
C161 H65 0.9800 . ?
C161 H66 0.9800 . ?
C170 H67 0.9800 . ?
C170 H68 0.9800 . ?
C170 H69 0.9800 . ?
C171 H70 0.9800 . ?
C171 H71 0.9800 . ?
C171 H72 0.9800 . ?
C181 H73 0.9800 . ?
C181 H74 0.9800 . ?
C181 H75 0.9800 . ?
C182 H76 0.9800 . ?
C182 H77 0.9800 . ?
C182 H78 0.9800 . ?
C183 H79 0.9800 . ?
C183 H80 0.9800 . ?
C183 H81 0.9800 . ?
C189 C188 1.518(16) . ?
C189 H82 0.9800 . ?
C189 H83 0.9800 . ?
C189 H84 0.9800 . ?
C188 C155 1.424(16) 2_565 ?
C188 C155 1.424(16) . ?
C155 C155 2.01(4) 2_565 ?
C155 H85 0.9800 . ?
C155 H86 0.9800 . ?
C155 H87 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
N5 Ni1 N5 89.2(2) . 2_565 ?
N5 Ni1 N6 90.45(14) . . ?
N5 Ni1 N6 177.94(17) 2_565 . ?
N5 Ni1 N6 177.94(17) . 2_565 ?
N5 Ni1 N6 90.44(14) 2_565 2_565 ?
N6 Ni1 N6 89.9(2) . 2_565 ?
N2 Ni2 N2 90.4(2) 2_565 . ?
N2 Ni2 N1 179.25(16) 2_565 . ?
N2 Ni2 N1 90.18(15) . . ?
N2 Ni2 N1 90.18(15) 2_565 2_565 ?
N2 Ni2 N1 179.25(16) . 2_565 ?
N1 Ni2 N1 89.2(2) . 2_565 ?
N3 Ni3 N3 89.2(2) . 2_565 ?
N3 Ni3 N4 178.5(2) . 2_565 ?
N3 Ni3 N4 90.4(2) 2_565 2_565 ?
N3 Ni3 N4 90.4(2) . . ?
N3 Ni3 N4 178.5(2) 2_565 . ?
N4 Ni3 N4 89.9(4) 2_565 . ?
C64 N5 C52 105.2(3) . . ?
C64 N5 Ni1 126.8(3) . . ?
C52 N5 Ni1 128.0(3) . . ?
C60 N1 C67 105.6(4) . . ?
C60 N1 Ni2 127.9(3) . . ?
C67 N1 Ni2 126.4(3) . . ?
C70 C45 C70 109.5(8) . 2_565 ?
C70 C45 C85 109.0(4) . . ?
C70 C45 C85 109.0(4) 2_565 . ?
C70 C45 C50 108.3(4) . . ?
C70 C45 C50 108.3(4) 2_565 . ?
C85 C45 C50 112.7(5) . . ?
C50 C46 C54 121.4(6) . . ?
C50 C46 H1 119.3 . . ?
C54 C46 H1 119.3 . . ?
C109 N2 C53 104.5(4) . . ?
C109 N2 Ni2 127.8(3) . . ?
C53 N2 Ni2 127.7(3) . . ?
C58 N6 C87 105.7(4) . . ?
C58 N6 Ni1 128.0(3) . . ?
C87 N6 Ni1 126.0(3) . . ?
C53 C49 C53 121.9(6) . 2_565 ?
C53 C49 C56 118.9(3) . . ?
C53 C49 C56 118.9(3) 2_565 . ?
C98 C50 C46 118.4(5) . . ?
C98 C50 C45 119.0(5) . . ?
C46 C50 C45 122.6(6) . . ?
C71 C51 C58 120.8(3) . . ?
C71 C51 C58 120.8(3) . 2_565 ?
C58 C51 C58 118.3(6) . 2_565 ?
N5 C52 C57 123.5(4) . . ?
N5 C52 C73 109.9(4) . . ?
C57 C52 C73 125.7(4) . . ?
N2 C53 C49 124.9(4) . . ?
N2 C53 C81 110.5(4) . . ?
C49 C53 C81 124.3(5) . . ?
C61 C54 C46 118.6(5) . . ?
C61 C54 C69 118.8(5) . . ?
C46 C54 C69 122.5(6) . . ?
C79 N3 C112 105.1(4) . . ?
C79 N3 Ni3 127.8(4) . . ?
C112 N3 Ni3 127.1(4) . . ?
C98 C56 C61 119.7(6) . . ?
C98 C56 C49 120.8(5) . . ?
C61 C56 C49 119.5(5) . . ?
C52 C57 C52 122.8(5) 2_565 . ?
C52 C57 C59 118.3(3) 2_565 . ?
C52 C57 C59 118.3(3) . . ?
N6 C58 C104 110.3(4) . . ?
N6 C58 C51 124.0(4) . . ?
C104 C58 C51 124.9(4) . . ?
C142 C59 C128 118.5(6) . . ?
C142 C59 C57 121.6(6) . . ?
C128 C59 C57 119.9(6) . . ?
N1 C60 C66 124.2(4) . . ?
N1 C60 C75 110.7(4) . . ?
C66 C60 C75 124.8(5) . . ?
C56 C61 C54 120.4(5) . . ?
C56 C61 H2 119.8 . . ?
C54 C61 H2 119.8 . . ?
C74 C62 C91 119.3(4) . . ?
C74 C62 C76 118.8(4) . . ?
C91 C62 C76 121.9(5) . . ?
C106 N4 C118 106.9(6) . . ?
C106 N4 Ni3 126.6(4) . . ?
C118 N4 Ni3 126.5(6) . . ?
N5 C64 C76 124.7(4) . . ?
N5 C64 C101 110.3(4) . . ?
C76 C64 C101 124.7(4) . . ?
C105 C65 C95 121.3(6) . . ?
C105 C65 H3 119.4 . . ?
C95 C65 H3 119.4 . . ?
C68 C66 C60 121.2(3) . . ?
C68 C66 C60 121.2(3) . 2_565 ?
C60 C66 C60 117.5(6) . 2_565 ?
C90 C67 N1 124.7(4) . . ?
C90 C67 C82 124.6(4) . . ?
N1 C67 C82 109.9(4) . . ?
C66 C68 C72 124.1(3) . 2_565 ?
C66 C68 C72 124.1(3) . . ?
C72 C68 C72 111.6(6) 2_565 . ?
C126 C69 C54 112.5(6) . . ?
C126 C69 C103 108.7(4) . . ?
C54 C69 C103 108.4(4) . . ?
C126 C69 C103 108.7(4) . 2_565 ?
C54 C69 C103 108.4(4) . 2_565 ?
C103 C69 C103 110.0(6) . 2_565 ?
C45 C70 H88 109.5 . . ?
C45 C70 H89 109.5 . . ?
H88 C70 H89 109.5 . . ?
C45 C70 H90 109.5 . . ?
H88 C70 H90 109.5 . . ?
H89 C70 H90 109.5 . . ?
C51 C71 C94 125.1(3) . 2_565 ?
C51 C71 C94 125.1(3) . . ?
C94 C71 C94 109.8(6) 2_565 . ?
N7 C72 C68 174.8(6) . . ?
C101 C73 C52 107.7(4) . . ?
C101 C73 H24 126.1 . . ?
C52 C73 H24 126.1 . . ?
C62 C74 C86 121.6(4) . . ?
C62 C74 H25 119.2 . . ?
C86 C74 H25 119.2 . . ?
C82 C75 C60 106.6(4) . . ?
C82 C75 H4 126.7 . . ?
C60 C75 H4 126.7 . . ?
C87 C76 C64 121.3(4) . . ?
C87 C76 C62 121.1(4) . . ?
C64 C76 C62 117.5(4) . . ?
N9 C77 C83 174.9(7) . . ?
C127 C78 C132 108.5(6) . . ?
C127 C78 C119 105.9(6) . . ?
C132 C78 C119 110.3(7) . . ?
C127 C78 C86 111.1(4) . . ?
C132 C78 C86 108.6(6) . . ?
C119 C78 C86 112.3(5) . . ?
N3 C79 C97 124.3(5) . . ?
N3 C79 C108 110.6(5) . . ?
C97 C79 C108 125.1(5) . . ?
C115 C81 C53 107.1(5) . . ?
C115 C81 H5 126.4 . . ?
C53 C81 H5 126.4 . . ?
C75 C82 C67 107.1(4) . . ?
C75 C82 H6 126.4 . . ?
C67 C82 H6 126.4 . . ?
C97 C83 C77 123.5(4) . . ?
C97 C83 C77 123.5(4) . 2_565 ?
C77 C83 C77 112.0(8) . 2_565 ?
C88 C84 C92 120.1(5) . . ?
C88 C84 C90 120.6(4) . . ?
C92 C84 C90 119.2(4) . . ?
C45 C85 H91 109.5 . . ?
C45 C85 H92 109.5 . . ?
H91 C85 H92 109.5 . . ?
C45 C85 H93 109.5 . . ?
H91 C85 H93 109.5 . . ?
H92 C85 H93 109.5 . . ?
C110 C86 C74 116.9(5) . . ?
C110 C86 C78 123.3(4) . . ?
C74 C86 C78 119.9(4) . . ?
C76 C87 N6 124.8(4) . . ?
C76 C87 C100 125.2(4) . . ?
N6 C87 C100 109.7(4) . . ?
C84 C88 C99 120.7(5) . . ?
C84 C88 H7 119.6 . . ?
C99 C88 H7 119.7 . . ?
C67 C90 C109 121.6(4) . . ?
C67 C90 C84 119.8(4) . . ?
C109 C90 C84 118.4(4) . . ?
C96 C91 C62 120.7(5) . . ?
C96 C91 H26 119.6 . . ?
C62 C91 H26 119.6 . . ?
C84 C92 C107 120.3(5) . . ?
C84 C92 H8 119.9 . . ?
C107 C92 H8 119.9 . . ?
N8 C94 C71 174.1(6) . . ?
C142 C95 C65 118.5(7) . . ?
C142 C95 C184 117.2(7) . . ?
C65 C95 C184 121.3(7) . . ?
C91 C96 C110 118.4(5) . . ?
C91 C96 C169 121.1(6) . . ?
C110 C96 C169 120.5(5) . . ?
C83 C97 C79 121.6(4) . . ?
C83 C97 C79 121.6(4) . 2_565 ?
C79 C97 C79 116.9(8) . 2_565 ?
C50 C98 C56 121.4(5) . . ?
C50 C98 H9 119.3 . . ?
C56 C98 H9 119.3 . . ?
C120 C99 C88 117.9(5) . . ?
C120 C99 C125 123.8(5) . . ?
C88 C99 C125 118.3(6) . . ?
C104 C100 C87 107.7(4) . . ?
C104 C100 H27 126.2 . . ?
C87 C100 H27 126.2 . . ?
C73 C101 C64 106.7(4) . . ?
C73 C101 H28 126.6 . . ?
C64 C101 H28 126.6 . . ?
C111 C102 C122 117.0(6) . . ?
C111 C102 C124 122.8(7) . . ?
C122 C102 C124 120.1(7) . . ?
C69 C103 H94 109.5 . . ?
C69 C103 H95 109.5 . . ?
H94 C103 H95 109.5 . . ?
C69 C103 H96 109.5 . . ?
H94 C103 H96 109.5 . . ?
H95 C103 H96 109.5 . . ?
C100 C104 C58 106.5(4) . . ?
C100 C104 H29 126.7 . . ?
C58 C104 H29 126.7 . . ?
C65 C105 C128 118.3(7) . . ?
C65 C105 C116 121.9(7) . . ?
C128 C105 C116 119.8(7) . . ?
N4 C106 C133 126.0(6) . . ?
N4 C106 C139 108.4(8) . . ?
C133 C106 C139 125.4(9) . . ?
C120 C107 C92 117.6(5) . . ?
C120 C107 C134 123.4(5) . . ?
C92 C107 C134 119.0(5) . . ?
C113 C108 C79 106.0(5) . . ?
C113 C108 H10 127.0 . . ?
C79 C108 H10 127.0 . . ?
N2 C109 C90 125.0(4) . . ?
N2 C109 C115 111.3(4) . . ?
C90 C109 C115 123.6(4) . . ?
C86 C110 C96 123.1(5) . . ?
C86 C110 H30 118.5 . . ?
C96 C110 H30 118.5 . . ?
C102 C111 C129 123.6(7) . . ?
C102 C111 H11 118.2 . . ?
C129 C111 H11 118.2 . . ?
C133 C112 N3 123.9(6) . . ?
C133 C112 C113 124.8(6) . . ?
N3 C112 C113 110.6(5) . . ?
C108 C113 C112 107.6(5) . . ?
C108 C113 H12 126.2 . . ?
C112 C113 H12 126.2 . . ?
C81 C115 C109 106.5(4) . . ?
C81 C115 H13 126.7 . . ?
C109 C115 H13 126.7 . . ?
C148 C116 C147 108.7(6) . . ?
C148 C116 C147 108.7(6) . 2_565 ?
C147 C116 C147 109.6(10) . 2_565 ?
C148 C116 C105 112.1(8) . . ?
C147 C116 C105 108.8(5) . . ?
C147 C116 C105 108.8(5) 2_565 . ?
N4 C118 C135 126.2(8) . . ?
N4 C118 C143 108.5(9) . . ?
C135 C118 C143 124.8(7) . . ?
C78 C119 H31 109.5 . . ?
C78 C119 H32 109.5 . . ?
H31 C119 H32 109.5 . . ?
C78 C119 H33 109.5 . . ?
H31 C119 H33 109.5 . . ?
H32 C119 H33 109.5 . . ?
C107 C120 C99 123.5(5) . . ?
C107 C120 H14 118.3 . . ?
C99 C120 H14 118.3 . . ?
C161 C169 C171 116.5(16) . . ?
C182 C169 C96 118.3(11) . . ?
C161 C169 C96 113.8(7) . . ?
C171 C169 C96 110.7(11) . . ?
C182 C169 C183 106.5(19) . . ?
C96 C169 C183 109.1(10) . . ?
C161 C169 C170 106.5(15) . . ?
C171 C169 C170 103.8(16) . . ?
C96 C169 C170 104.3(9) . . ?
C182 C169 C181 112.1(15) . . ?
C96 C169 C181 103.3(11) . . ?
C183 C169 C181 107.2(17) . . ?
C138 C122 C102 120.4(7) . . ?
C138 C122 H15 119.8 . . ?
C102 C122 H15 119.8 . . ?
C134 C123 H118 109.5 . . ?
C134 C123 H119 109.5 . . ?
H118 C123 H119 109.5 . . ?
C134 C123 H120 109.5 . . ?
H118 C123 H120 109.5 . . ?
H119 C123 H120 109.5 . . ?
C158 C124 C156 116.2(9) . . ?
C158 C124 C102 112.0(7) . . ?
C156 C124 C102 114.2(7) . . ?
C158 C124 C152 106.5(10) . . ?
C156 C124 C152 101.6(9) . . ?
C102 C124 C152 104.7(7) . . ?
C151 C125 C145 114.6(8) . . ?
C151 C125 C99 108.1(7) . . ?
C145 C125 C99 111.1(6) . . ?
C151 C125 C141 110.3(8) . . ?
C145 C125 C141 103.9(8) . . ?
C99 C125 C141 108.8(8) . . ?
C69 C126 H97 109.5 . . ?
C69 C126 H98 109.5 . . ?
H97 C126 H98 109.5 . . ?
C69 C126 H99 109.5 . . ?
H97 C126 H99 109.5 . . ?
H98 C126 H99 109.5 . . ?
C78 C127 H34 109.5 . . ?
C78 C127 H35 109.5 . . ?
H34 C127 H35 109.5 . . ?
C78 C127 H36 109.5 . . ?
H34 C127 H36 109.5 . . ?
H35 C127 H36 109.5 . . ?
C59 C128 C105 121.3(6) . . ?
C59 C128 H16 119.4 . . ?
C105 C128 H16 119.4 . . ?
C137 C129 C111 117.1(7) . . ?
C137 C129 C130 118.4(6) . . ?
C111 C129 C130 124.4(7) . . ?
C129 C130 C131 113.4(7) . . ?
C129 C130 C153 109.0(6) . . ?
C131 C130 C153 107.4(9) . . ?
C129 C130 C159 107.6(9) . . ?
C131 C130 C159 109.2(7) . . ?
C153 C130 C159 110.4(7) . . ?
C130 C131 H100 109.5 . . ?
C130 C131 H101 109.5 . . ?
H100 C131 H101 109.5 . . ?
C130 C131 H102 109.5 . . ?
H100 C131 H102 109.5 . . ?
H101 C131 H102 109.5 . . ?
C78 C132 H37 109.5 . . ?
C78 C132 H38 109.5 . . ?
H37 C132 H38 109.5 . . ?
C78 C132 H39 109.5 . . ?
H37 C132 H39 109.5 . . ?
H38 C132 H39 109.5 . . ?
C106 C133 C112 122.6(7) . . ?
C106 C133 C138 118.7(6) . . ?
C112 C133 C138 118.4(6) . . ?
C136 C134 C123 108.6(6) . . ?
C136 C134 C107 112.8(5) . . ?
C123 C134 C107 109.4(5) . . ?
C136 C134 C146 109.1(7) . . ?
C123 C134 C146 107.3(7) . . ?
C107 C134 C146 109.5(5) . . ?
C118 C135 C118 120.6(8) 2_565 . ?
C118 C135 C157 133.7(6) 2_565 . ?
C118 C135 C157 105.6(5) . . ?
C134 C136 H121 109.5 . . ?
C134 C136 H122 109.5 . . ?
H121 C136 H122 109.5 . . ?
C134 C136 H123 109.5 . . ?
H121 C136 H123 109.5 . . ?
H122 C136 H123 109.5 . . ?
C138 C137 C129 120.3(6) . . ?
C138 C137 H17 119.9 . . ?
C129 C137 H17 119.9 . . ?
C137 C138 C122 121.5(7) . . ?
C137 C138 C133 119.1(5) . . ?
C122 C138 C133 119.4(7) . . ?
C143 C139 C106 108.4(10) . . ?
C143 C139 H18 125.8 . . ?
C106 C139 H18 125.8 . . ?
C125 C141 H124 109.5 . . ?
C125 C141 H125 109.5 . . ?
H124 C141 H125 109.5 . . ?
C125 C141 H126 109.5 . . ?
H124 C141 H126 109.5 . . ?
H125 C141 H126 109.5 . . ?
C59 C142 C95 122.1(8) . . ?
C59 C142 H19 118.9 . . ?
C95 C142 H19 118.9 . . ?
C139 C143 C118 107.7(6) . . ?
C139 C143 H20 126.1 . . ?
C118 C143 H20 126.1 . . ?
C125 C145 H127 109.5 . . ?
C125 C145 H128 109.5 . . ?
H127 C145 H128 109.5 . . ?
C125 C145 H129 109.5 . . ?
H127 C145 H129 109.5 . . ?
H128 C145 H129 109.5 . . ?
C134 C146 H130 109.5 . . ?
C134 C146 H131 109.5 . . ?
H130 C146 H131 109.5 . . ?
C134 C146 H132 109.5 . . ?
H130 C146 H132 109.5 . . ?
H131 C146 H132 109.5 . . ?
C116 C147 H40 109.5 . . ?
C116 C147 H41 109.5 . . ?
H40 C147 H41 109.5 . . ?
C116 C147 H42 109.5 . . ?
H40 C147 H42 109.5 . . ?
H41 C147 H42 109.5 . . ?
C116 C148 H43 109.5 . . ?
C116 C148 H44 109.5 . . ?
H43 C148 H44 109.5 . . ?
C116 C148 H45 109.5 . . ?
H43 C148 H45 109.5 . . ?
H44 C148 H45 109.5 . . ?
C125 C151 H133 109.5 . . ?
C125 C151 H134 109.5 . . ?
H133 C151 H134 109.5 . . ?
C125 C151 H135 109.5 . . ?
H133 C151 H135 109.5 . . ?
H134 C151 H135 109.5 . . ?
C124 C152 H103 109.5 . . ?
C124 C152 H104 109.5 . . ?
H103 C152 H104 109.5 . . ?
C124 C152 H105 109.5 . . ?
H103 C152 H105 109.5 . . ?
H104 C152 H105 109.5 . . ?
C130 C153 H106 109.5 . . ?
C130 C153 H107 109.5 . . ?
H106 C153 H107 109.5 . . ?
C130 C153 H108 109.5 . . ?
H106 C153 H108 109.5 . . ?
H107 C153 H108 109.5 . . ?
C124 C156 H109 109.5 . . ?
C124 C156 H110 109.5 . . ?
H109 C156 H110 109.5 . . ?
C124 C156 H111 109.5 . . ?
H109 C156 H111 109.5 . . ?
H110 C156 H111 109.5 . . ?
C124 C158 H112 109.5 . . ?
C124 C158 H113 109.5 . . ?
H112 C158 H113 109.5 . . ?
C124 C158 H114 109.5 . . ?
H112 C158 H114 109.5 . . ?
H113 C158 H114 109.5 . . ?
C130 C159 H115 109.5 . . ?
C130 C159 H116 109.5 . . ?
H115 C159 H116 109.5 . . ?
C130 C159 H117 109.5 . . ?
H115 C159 H117 109.5 . . ?
H116 C159 H117 109.5 . . ?
C174 C173 C177 126.7(10) . . ?
C174 C173 H136 105.6 . . ?
C177 C173 H136 105.6 . . ?
C174 C173 H137 105.6 . . ?
C177 C173 H137 105.6 . . ?
H136 C173 H137 106.1 . . ?
C173 C174 H138 109.5 . . ?
C173 C174 H139 109.5 . . ?
H138 C174 H139 109.5 . . ?
C173 C174 H140 109.5 . . ?
H138 C174 H140 109.5 . . ?
H139 C174 H140 109.5 . . ?
C179 C180 H141 109.5 . . ?
C179 C180 H142 109.5 . . ?
H141 C180 H142 109.5 . . ?
C179 C180 H143 109.5 . . ?
H141 C180 H143 109.5 . . ?
H142 C180 H143 109.5 . . ?
C178 C179 C180 137.9(16) . . ?
C178 C179 H144 102.6 . . ?
C180 C179 H144 102.6 . . ?
C178 C179 H145 102.6 . . ?
C180 C179 H145 102.6 . . ?
H144 C179 H145 105.0 . . ?
C178 C177 C173 126.9(11) . . ?
C178 C177 H146 105.6 . . ?
C173 C177 H146 105.6 . . ?
C178 C177 H147 105.6 . . ?
C173 C177 H147 105.6 . . ?
H146 C177 H147 106.1 . . ?
C179 C178 C177 134.0(16) . . ?
C179 C178 H148 103.7 . . ?
C177 C178 H148 103.7 . . ?
C179 C178 H149 103.7 . . ?
C177 C178 H149 103.7 . . ?
H148 C178 H149 105.4 . . ?
C117 C157 C163 120.0 . . ?
C117 C157 C135 114.7(5) . . ?
C163 C157 C135 124.6(5) . . ?
C114 C117 C157 120.0 . . ?
C114 C117 H21 120.0 . . ?
C157 C117 H21 120.0 . . ?
C117 C114 C149 120.0 . . ?
C117 C114 C188 122.4(5) . . ?
C149 C114 C188 116.6(5) . . ?
C162 C149 C114 120.0 . . ?
C162 C149 H22 120.0 . . ?
C114 C149 H22 120.0 . . ?
C163 C162 C149 120.0 . . ?
C163 C162 C164 120.6(6) . . ?
C149 C162 C164 119.1(6) . . ?
C162 C163 C157 120.0 . . ?
C162 C163 H23 120.0 . . ?
C157 C163 H23 120.0 . . ?
C184 C186 H46 109.5 . . ?
C184 C186 H47 109.5 . . ?
H46 C186 H47 109.5 . . ?
C184 C186 H48 109.5 . . ?
H46 C186 H48 109.5 . . ?
H47 C186 H48 109.5 . . ?
C184 C187 H49 109.5 . . ?
C184 C187 H50 109.5 . . ?
H49 C187 H50 109.5 . . ?
C184 C187 H51 109.5 . . ?
H49 C187 H51 109.5 . . ?
H50 C187 H51 109.5 . . ?
C184 C185 H52 109.5 . . ?
C184 C185 H53 109.5 . . ?
H52 C185 H53 109.5 . . ?
C184 C185 H54 109.5 . . ?
H52 C185 H54 109.5 . . ?
H53 C185 H54 109.5 . . ?
C186 C184 C187 107.9(9) . . ?
C186 C184 C185 108.0(7) . . ?
C187 C184 C185 106.8(8) . . ?
C186 C184 C95 104.3(9) . . ?
C187 C184 C95 117.8(9) . . ?
C185 C184 C95 111.7(9) . . ?
C164 C166 H55 109.5 . . ?
C164 C166 H56 109.5 . . ?
H55 C166 H56 109.5 . . ?
C164 C166 H57 109.5 . . ?
H55 C166 H57 109.5 . . ?
H56 C166 H57 109.5 . . ?
C166 C164 C175 114.2(18) . . ?
C166 C164 C165 105.0(14) . . ?
C175 C164 C165 108.5(14) . . ?
C166 C164 C162 104.2(13) . . ?
C175 C164 C162 113.1(10) . . ?
C165 C164 C162 111.4(12) . . ?
C164 C165 H58 109.5 . . ?
C164 C165 H59 109.5 . . ?
H58 C165 H59 109.5 . . ?
C164 C165 H60 109.5 . . ?
H58 C165 H60 109.5 . . ?
H59 C165 H60 109.5 . . ?
C164 C175 H61 109.5 . . ?
C164 C175 H62 109.5 . . ?
H61 C175 H62 109.5 . . ?
C164 C175 H63 109.5 . . ?
H61 C175 H63 109.5 . . ?
H62 C175 H63 109.5 . . ?
C169 C161 H64 109.5 . . ?
C169 C161 H65 109.5 . . ?
H64 C161 H65 109.5 . . ?
C169 C161 H66 109.5 . . ?
H64 C161 H66 109.5 . . ?
H65 C161 H66 109.5 . . ?
C169 C170 H67 109.5 . . ?
C169 C170 H68 109.5 . . ?
H67 C170 H68 109.5 . . ?
C169 C170 H69 109.5 . . ?
H67 C170 H69 109.5 . . ?
H68 C170 H69 109.5 . . ?
C169 C171 H70 109.5 . . ?
C169 C171 H71 109.5 . . ?
H70 C171 H71 109.5 . . ?
C169 C171 H72 109.5 . . ?
H70 C171 H72 109.5 . . ?
H71 C171 H72 109.5 . . ?
C169 C181 H73 109.5 . . ?
C169 C181 H74 109.5 . . ?
H73 C181 H74 109.5 . . ?
C169 C181 H75 109.5 . . ?
H73 C181 H75 109.5 . . ?
H74 C181 H75 109.5 . . ?
C169 C182 H76 109.5 . . ?
C169 C182 H77 109.5 . . ?
H76 C182 H77 109.5 . . ?
C169 C182 H78 109.5 . . ?
H76 C182 H78 109.5 . . ?
H77 C182 H78 109.5 . . ?
C169 C183 H79 109.5 . . ?
C169 C183 H80 109.5 . . ?
H79 C183 H80 109.5 . . ?
C169 C183 H81 109.5 . . ?
H79 C183 H81 109.5 . . ?
H80 C183 H81 109.5 . . ?
C188 C189 H82 109.5 . . ?
C188 C189 H83 109.5 . . ?
H82 C189 H83 109.5 . . ?
C188 C189 H84 109.5 . . ?
H82 C189 H84 109.5 . . ?
H83 C189 H84 109.5 . . ?
C155 C188 C155 89.9(17) 2_565 . ?
C155 C188 C189 108.7(9) 2_565 . ?
C155 C188 C189 108.7(9) . . ?
C155 C188 C114 121.6(11) 2_565 . ?
C155 C188 C114 114.4(10) . . ?
C189 C188 C114 111.4(7) . . ?
C188 C155 C155 45.0(8) . 2_565 ?
C188 C155 H85 109.5 . . ?
C155 C155 H85 154.5 2_565 . ?
C188 C155 H86 109.5 . . ?
C155 C155 H86 84.4 2_565 . ?
H85 C155 H86 109.5 . . ?
C188 C155 H87 109.5 . . ?
C155 C155 H87 84.4 2_565 . ?
H85 C155 H87 109.5 . . ?
H86 C155 H87 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
C54 C46 C50 C98 0.000(1) . . . . ?
C54 C46 C50 C45 180.000(1) . . . . ?
C70 C45 C50 C98 -59.3(5) . . . . ?
C70 C45 C50 C98 59.3(5) 2_565 . . . ?
C85 C45 C50 C98 180.000(1) . . . . ?
C70 C45 C50 C46 120.7(5) . . . . ?
C70 C45 C50 C46 -120.7(5) 2_565 . . . ?
C85 C45 C50 C46 0.000(1) . . . . ?
C64 N5 C52 C57 167.3(5) . . . . ?
Ni1 N5 C52 C57 -12.5(7) . . . . ?
C64 N5 C52 C73 -3.0(5) . . . . ?
Ni1 N5 C52 C73 177.1(3) . . . . ?
C109 N2 C53 C49 170.2(4) . . . . ?
Ni2 N2 C53 C49 -8.5(6) . . . . ?
C109 N2 C53 C81 -3.1(5) . . . . ?
Ni2 N2 C53 C81 178.1(3) . . . . ?
C53 C49 C53 N2 -5.0(9) 2_565 . . . ?
C56 C49 C53 N2 179.9(4) . . . . ?
C53 C49 C53 C81 167.4(4) 2_565 . . . ?
C56 C49 C53 C81 -7.6(7) . . . . ?
C50 C46 C54 C61 0.000(1) . . . . ?
C50 C46 C54 C69 180.000(1) . . . . ?
C53 C49 C56 C98 -92.4(4) . . . . ?
C53 C49 C56 C98 92.4(4) 2_565 . . . ?
C53 C49 C56 C61 87.6(4) . . . . ?
C53 C49 C56 C61 -87.6(4) 2_565 . . . ?
N5 C52 C57 C52 -6.1(10) . . . 2_565 ?
C73 C52 C57 C52 162.8(4) . . . 2_565 ?
N5 C52 C57 C59 -176.7(5) . . . . ?
C73 C52 C57 C59 -7.9(8) . . . . ?
C87 N6 C58 C104 -1.7(4) . . . . ?
Ni1 N6 C58 C104 172.1(3) . . . . ?
C87 N6 C58 C51 -172.3(4) . . . . ?
Ni1 N6 C58 C51 1.5(6) . . . . ?
C71 C51 C58 N6 -160.6(5) . . . . ?
C58 C51 C58 N6 23.7(8) 2_565 . . . ?
C71 C51 C58 C104 30.2(8) . . . . ?
C58 C51 C58 C104 -145.5(4) 2_565 . . . ?
C52 C57 C59 C142 94.5(5) 2_565 . . . ?
C52 C57 C59 C142 -94.5(5) . . . . ?
C52 C57 C59 C128 -85.5(5) 2_565 . . . ?
C52 C57 C59 C128 85.5(5) . . . . ?
C67 N1 C60 C66 -177.1(4) . . . . ?
Ni2 N1 C60 C66 1.5(6) . . . . ?
C67 N1 C60 C75 -2.5(4) . . . . ?
Ni2 N1 C60 C75 176.1(3) . . . . ?
C98 C56 C61 C54 0.000(2) . . . . ?
C49 C56 C61 C54 180.000(1) . . . . ?
C46 C54 C61 C56 0.000(2) . . . . ?
C69 C54 C61 C56 180.000(1) . . . . ?
C52 N5 C64 C76 174.8(4) . . . . ?
Ni1 N5 C64 C76 -5.3(7) . . . . ?
C52 N5 C64 C101 0.7(5) . . . . ?
Ni1 N5 C64 C101 -179.5(3) . . . . ?
N1 C60 C66 C68 -156.5(5) . . . . ?
C75 C60 C66 C68 29.7(8) . . . . ?
N1 C60 C66 C60 25.7(8) . . . 2_565 ?
C75 C60 C66 C60 -148.2(4) . . . 2_565 ?
C60 N1 C67 C90 -165.7(4) . . . . ?
Ni2 N1 C67 C90 15.7(6) . . . . ?
C60 N1 C67 C82 4.2(4) . . . . ?
Ni2 N1 C67 C82 -174.4(3) . . . . ?
C60 C66 C68 C72 3.9(9) . . . 2_565 ?
C60 C66 C68 C72 -178.4(5) 2_565 . . 2_565 ?
C60 C66 C68 C72 178.4(5) . . . . ?
C60 C66 C68 C72 -3.9(9) 2_565 . . . ?
C61 C54 C69 C126 180.000(2) . . . . ?
C46 C54 C69 C126 0.000(2) . . . . ?
C61 C54 C69 C103 -59.7(4) . . . . ?
C46 C54 C69 C103 120.3(4) . . . . ?
C61 C54 C69 C103 59.7(4) . . . 2_565 ?
C46 C54 C69 C103 -120.3(4) . . . 2_565 ?
C58 C51 C71 C94 1.8(9) . . . 2_565 ?
C58 C51 C71 C94 177.4(5) 2_565 . . 2_565 ?
C58 C51 C71 C94 -177.4(5) . . . . ?
C58 C51 C71 C94 -1.8(9) 2_565 . . . ?
N5 C52 C73 C101 4.4(6) . . . . ?
C57 C52 C73 C101 -165.7(5) . . . . ?
C91 C62 C74 C86 1.9(7) . . . . ?
C76 C62 C74 C86 -179.5(4) . . . . ?
N1 C60 C75 C82 -0.2(5) . . . . ?
C66 C60 C75 C82 174.4(4) . . . . ?
N5 C64 C76 C87 -13.6(7) . . . . ?
C101 C64 C76 C87 159.8(5) . . . . ?
N5 C64 C76 C62 168.9(4) . . . . ?
C101 C64 C76 C62 -17.8(7) . . . . ?
C74 C62 C76 C87 118.0(5) . . . . ?
C91 C62 C76 C87 -63.4(6) . . . . ?
C74 C62 C76 C64 -64.4(6) . . . . ?
C91 C62 C76 C64 114.1(6) . . . . ?
C112 N3 C79 C97 -179.4(5) . . . . ?
Ni3 N3 C79 C97 -1.4(7) . . . . ?
C112 N3 C79 C108 -1.9(5) . . . . ?
Ni3 N3 C79 C108 176.1(3) . . . . ?
N2 C53 C81 C115 3.6(6) . . . . ?
C49 C53 C81 C115 -169.8(5) . . . . ?
C60 C75 C82 C67 2.8(5) . . . . ?
C90 C67 C82 C75 165.5(4) . . . . ?
N1 C67 C82 C75 -4.4(5) . . . . ?
C62 C74 C86 C110 -0.6(7) . . . . ?
C62 C74 C86 C78 178.8(5) . . . . ?
C127 C78 C86 C110 -134.6(6) . . . . ?
C132 C78 C86 C110 106.1(7) . . . . ?
C119 C78 C86 C110 -16.2(9) . . . . ?
C127 C78 C86 C74 46.1(7) . . . . ?
C132 C78 C86 C74 -73.2(7) . . . . ?
C119 C78 C86 C74 164.5(6) . . . . ?
C64 C76 C87 N6 8.5(7) . . . . ?
C62 C76 C87 N6 -174.0(4) . . . . ?
C64 C76 C87 C100 -164.8(5) . . . . ?
C62 C76 C87 C100 12.7(7) . . . . ?
C58 N6 C87 C76 -171.2(4) . . . . ?
Ni1 N6 C87 C76 14.9(6) . . . . ?
C58 N6 C87 C100 3.1(5) . . . . ?
Ni1 N6 C87 C100 -170.8(3) . . . . ?
C92 C84 C88 C99 0.7(9) . . . . ?
C90 C84 C88 C99 -176.9(6) . . . . ?
N1 C67 C90 C109 3.8(6) . . . . ?
C82 C67 C90 C109 -164.6(4) . . . . ?
N1 C67 C90 C84 178.9(4) . . . . ?
C82 C67 C90 C84 10.5(6) . . . . ?
C88 C84 C90 C67 -78.6(6) . . . . ?
C92 C84 C90 C67 103.7(6) . . . . ?
C88 C84 C90 C109 96.6(6) . . . . ?
C92 C84 C90 C109 -81.0(6) . . . . ?
C74 C62 C91 C96 -2.0(8) . . . . ?
C76 C62 C91 C96 179.4(5) . . . . ?
C88 C84 C92 C107 0.0(8) . . . . ?
C90 C84 C92 C107 177.7(5) . . . . ?
C105 C65 C95 C142 0.000(4) . . . . ?
C105 C65 C95 C184 159.8(5) . . . . ?
C62 C91 C96 C110 0.8(9) . . . . ?
C62 C91 C96 C169 -178.8(7) . . . . ?
C77 C83 C97 C79 6.7(10) . . . . ?
C77 C83 C97 C79 174.4(6) 2_565 . . . ?
C77 C83 C97 C79 -174.4(6) . . . 2_565 ?
C77 C83 C97 C79 -6.7(10) 2_565 . . 2_565 ?
N3 C79 C97 C83 -151.9(6) . . . . ?
C108 C79 C97 C83 30.9(9) . . . . ?
N3 C79 C97 C79 29.1(8) . . . 2_565 ?
C108 C79 C97 C79 -148.1(4) . . . 2_565 ?
C46 C50 C98 C56 0.000(1) . . . . ?
C45 C50 C98 C56 180.000(1) . . . . ?
C61 C56 C98 C50 0.000(2) . . . . ?
C49 C56 C98 C50 180.000(1) . . . . ?
C84 C88 C99 C120 -1.0(10) . . . . ?
C84 C88 C99 C125 179.9(7) . . . . ?
C76 C87 C100 C104 170.8(4) . . . . ?
N6 C87 C100 C104 -3.4(6) . . . . ?
C52 C73 C101 C64 -3.8(6) . . . . ?
N5 C64 C101 C73 2.0(6) . . . . ?
C76 C64 C101 C73 -172.1(5) . . . . ?
C87 C100 C104 C58 2.2(6) . . . . ?
N6 C58 C104 C100 -0.4(5) . . . . ?
C51 C58 C104 C100 170.1(5) . . . . ?
C95 C65 C105 C128 0.000(4) . . . . ?
C95 C65 C105 C116 180.000(4) . . . . ?
C118 N4 C106 C133 173.3(6) . . . . ?
Ni3 N4 C106 C133 -5.0(9) . . . . ?
C118 N4 C106 C139 -1.3(7) . . . . ?
Ni3 N4 C106 C139 -179.7(5) . . . . ?
C84 C92 C107 C120 -0.4(8) . . . . ?
C84 C92 C107 C134 179.9(5) . . . . ?
N3 C79 C108 C113 -0.1(6) . . . . ?
C97 C79 C108 C113 177.4(5) . . . . ?
C53 N2 C109 C90 176.6(4) . . . . ?
Ni2 N2 C109 C90 -4.6(6) . . . . ?
C53 N2 C109 C115 1.6(5) . . . . ?
Ni2 N2 C109 C115 -179.7(3) . . . . ?
C67 C90 C109 N2 -9.7(7) . . . . ?
C84 C90 C109 N2 175.2(4) . . . . ?
C67 C90 C109 C115 164.8(5) . . . . ?
C84 C90 C109 C115 -10.4(7) . . . . ?
C74 C86 C110 C96 -0.7(9) . . . . ?
C78 C86 C110 C96 180.0(6) . . . . ?
C91 C96 C110 C86 0.6(10) . . . . ?
C169 C96 C110 C86 -179.8(7) . . . . ?
C122 C102 C111 C129 -1.7(11) . . . . ?
C124 C102 C111 C129 -178.3(8) . . . . ?
C79 N3 C112 C133 -167.6(5) . . . . ?
Ni3 N3 C112 C133 14.3(7) . . . . ?
C79 N3 C112 C113 3.2(6) . . . . ?
Ni3 N3 C112 C113 -174.8(3) . . . . ?
C79 C108 C113 C112 2.1(6) . . . . ?
C133 C112 C113 C108 167.4(5) . . . . ?
N3 C112 C113 C108 -3.4(6) . . . . ?
C53 C81 C115 C109 -2.5(6) . . . . ?
N2 C109 C115 C81 0.6(6) . . . . ?
C90 C109 C115 C81 -174.5(5) . . . . ?
C65 C105 C116 C148 0.000(5) . . . . ?
C128 C105 C116 C148 180.000(4) . . . . ?
C65 C105 C116 C147 -120.3(6) . . . . ?
C128 C105 C116 C147 59.7(6) . . . . ?
C65 C105 C116 C147 120.3(6) . . . 2_565 ?
C128 C105 C116 C147 -59.7(6) . . . 2_565 ?
C106 N4 C118 C135 172.6(7) . . . . ?
Ni3 N4 C118 C135 -9.1(9) . . . . ?
C106 N4 C118 C143 0.3(7) . . . . ?
Ni3 N4 C118 C143 178.6(4) . . . . ?
C92 C107 C120 C99 0.1(9) . . . . ?
C134 C107 C120 C99 179.8(6) . . . . ?
C88 C99 C120 C107 0.6(10) . . . . ?
C125 C99 C120 C107 179.7(8) . . . . ?
C91 C96 C169 C182 169.3(19) . . . . ?
C110 C96 C169 C182 -10(2) . . . . ?
C91 C96 C169 C161 -2(2) . . . . ?
C110 C96 C169 C161 178.4(17) . . . . ?
C91 C96 C169 C171 -135.4(16) . . . . ?
C110 C96 C169 C171 45.0(18) . . . . ?
C91 C96 C169 C183 47.5(17) . . . . ?
C110 C96 C169 C183 -132.1(15) . . . . ?
C91 C96 C169 C170 113.6(9) . . . . ?
C110 C96 C169 C170 -66.0(10) . . . . ?
C91 C96 C169 C181 -66.3(13) . . . . ?
C110 C96 C169 C181 114.1(12) . . . . ?
C111 C102 C122 C138 1.6(11) . . . . ?
C124 C102 C122 C138 178.3(7) . . . . ?
C111 C102 C124 C158 117.9(12) . . . . ?
C122 C102 C124 C158 -58.5(13) . . . . ?
C111 C102 C124 C156 -16.8(13) . . . . ?
C122 C102 C124 C156 166.8(9) . . . . ?
C111 C102 C124 C152 -127.0(8) . . . . ?
C122 C102 C124 C152 56.5(9) . . . . ?
C120 C99 C125 C151 117.2(8) . . . . ?
C88 C99 C125 C151 -63.7(11) . . . . ?
C120 C99 C125 C145 -9.3(13) . . . . ?
C88 C99 C125 C145 169.8(8) . . . . ?
C120 C99 C125 C141 -123.0(8) . . . . ?
C88 C99 C125 C141 56.1(9) . . . . ?
C142 C59 C128 C105 0.000(3) . . . . ?
C57 C59 C128 C105 180.000(3) . . . . ?
C65 C105 C128 C59 0.000(4) . . . . ?
C116 C105 C128 C59 180.000(2) . . . . ?
C102 C111 C129 C137 1.2(13) . . . . ?
C102 C111 C129 C130 177.6(8) . . . . ?
C137 C129 C130 C131 -173.9(8) . . . . ?
C111 C129 C130 C131 9.7(13) . . . . ?
C137 C129 C130 C153 -54.4(12) . . . . ?
C111 C129 C130 C153 129.2(9) . . . . ?
C137 C129 C130 C159 65.3(9) . . . . ?
C111 C129 C130 C159 -111.2(10) . . . . ?
N4 C106 C133 C112 -8.0(10) . . . . ?
C139 C106 C133 C112 165.7(7) . . . . ?
N4 C106 C133 C138 178.5(6) . . . . ?
C139 C106 C133 C138 -7.7(10) . . . . ?
N3 C112 C133 C106 3.3(9) . . . . ?
C113 C112 C133 C106 -166.3(6) . . . . ?
N3 C112 C133 C138 176.7(5) . . . . ?
C113 C112 C133 C138 7.2(9) . . . . ?
C120 C107 C134 C136 3.4(9) . . . . ?
C92 C107 C134 C136 -176.9(6) . . . . ?
C120 C107 C134 C123 124.4(7) . . . . ?
C92 C107 C134 C123 -55.9(8) . . . . ?
C120 C107 C134 C146 -118.3(7) . . . . ?
C92 C107 C134 C146 61.4(7) . . . . ?
N4 C118 C135 C118 -8.5(13) . . . 2_565 ?
C143 C118 C135 C118 162.6(6) . . . 2_565 ?
N4 C118 C135 C157 175.1(6) . . . . ?
C143 C118 C135 C157 -13.8(10) . . . . ?
C111 C129 C137 C138 -0.5(13) . . . . ?
C130 C129 C137 C138 -177.2(8) . . . . ?
C129 C137 C138 C122 0.5(13) . . . . ?
C129 C137 C138 C133 180.0(7) . . . . ?
C102 C122 C138 C137 -1.1(12) . . . . ?
C102 C122 C138 C133 179.4(6) . . . . ?
C106 C133 C138 C137 -90.9(8) . . . . ?
C112 C133 C138 C137 95.4(8) . . . . ?
C106 C133 C138 C122 88.6(8) . . . . ?
C112 C133 C138 C122 -85.1(8) . . . . ?
N4 C106 C139 C143 2.0(8) . . . . ?
C133 C106 C139 C143 -172.7(7) . . . . ?
C128 C59 C142 C95 0.000(4) . . . . ?
C57 C59 C142 C95 180.000(3) . . . . ?
C65 C95 C142 C59 0.000(3) . . . . ?
C184 C95 C142 C59 -160.6(5) . . . . ?
C106 C139 C143 C118 -1.7(9) . . . . ?
N4 C118 C143 C139 1.0(8) . . . . ?
C135 C118 C143 C139 -171.5(7) . . . . ?
C174 C173 C177 C178 25(3) . . . . ?
C180 C179 C178 C177 46(6) . . . . ?
C173 C177 C178 C179 153(2) . . . . ?
C118 C135 C157 C117 68.7(12) 2_565 . . . ?
C118 C135 C157 C117 -115.6(7) . . . . ?
C118 C135 C157 C163 -101.4(11) 2_565 . . . ?
C118 C135 C157 C163 74.3(9) . . . . ?
C163 C157 C117 C114 0.0 . . . . ?
C135 C157 C117 C114 -170.6(7) . . . . ?
C157 C117 C114 C149 0.0 . . . . ?
C157 C117 C114 C188 -168.3(13) . . . . ?
C117 C114 C149 C162 0.0 . . . . ?
C188 C114 C149 C162 169.0(12) . . . . ?
C114 C149 C162 C163 0.0 . . . . ?
C114 C149 C162 C164 -173.4(13) . . . . ?
C149 C162 C163 C157 0.0 . . . . ?
C164 C162 C163 C157 173.3(13) . . . . ?
C117 C157 C163 C162 0.0 . . . . ?
C135 C157 C163 C162 169.6(8) . . . . ?
C142 C95 C184 C186 -63.7(8) . . . . ?
C65 C95 C184 C186 136.3(6) . . . . ?
C142 C95 C184 C187 55.9(9) . . . . ?
C65 C95 C184 C187 -104.2(8) . . . . ?
C142 C95 C184 C185 180.0(6) . . . . ?
C65 C95 C184 C185 19.9(9) . . . . ?
C163 C162 C164 C166 126.3(14) . . . . ?
C149 C162 C164 C166 -60.3(18) . . . . ?
C163 C162 C164 C175 2(2) . . . . ?
C149 C162 C164 C175 175.1(14) . . . . ?
C163 C162 C164 C165 -120.9(10) . . . . ?
C149 C162 C164 C165 52.5(15) . . . . ?
C117 C114 C188 C155 -120.4(12) . . . 2_565 ?
C149 C114 C188 C155 70.9(14) . . . 2_565 ?
C117 C114 C188 C155 133.5(11) . . . . ?
C149 C114 C188 C155 -35.2(14) . . . . ?
C117 C114 C188 C189 9.7(9) . . . . ?
C149 C114 C188 C189 -159.0(6) . . . . ?
C189 C188 C155 C155 -109.8(11) . . . 2_565 ?
C114 C188 C155 C155 125.0(14) . . . 2_565 ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_0306ad2
_database_code_depnum_ccdc_archive 'CCDC 1900741'
loop_
_audit_author_name
_audit_author_address
'D. Shimizu'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 C71 Br N6 Ni, C H2 Cl2'
_chemical_formula_sum            'C66 H73 Br Cl2 N6 Ni'
_chemical_formula_weight         1159.82

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'
Br Br -0.6763 1.2805 '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'
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'

_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                   11.3078(7)
_cell_length_b                   21.1896(11)
_cell_length_c                   25.4949(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.698(3)
_cell_angle_gamma                90
_cell_volume                     6002.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5101
_cell_measurement_theta_min      30.8
_cell_measurement_theta_max      73.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.403
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            41753
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.042
_diffrn_reflns_theta_max         73.333
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11695
_reflns_number_gt                10452
_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)+(0.1874P)²+11.9820P] 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         11695
_refine_ls_number_parameters     771
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2591
_refine_ls_wR_factor_gt          0.2541
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.029
_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
Br1 Br 0.55004(5) 0.63565(2) -0.14273(2) 0.04371(19) Uani 1 1 d . . . . .
Ni1 Ni 0.28175(5) 0.48393(2) -0.01078(2) 0.01865(19) Uani 1 1 d . . . . .
N1 N 0.3367(3) 0.55273(14) -0.04968(11) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.1783(3) 0.54141(13) 0.01836(11) 0.0208(6) Uani 1 1 d . . . . .
N3 N 0.2297(3) 0.41619(13) 0.02960(11) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.3813(3) 0.42587(13) -0.04146(11) 0.0211(6) Uani 1 1 d . . . . .
N5 N 0.6979(4) 0.26682(19) -0.12645(18) 0.0492(10) Uani 1 1 d . . . . .
N6 N 0.5542(4) 0.4358(2) -0.20987(16) 0.0472(10) Uani 1 1 d . . . . .
C1 C 0.4339(3) 0.55266(17) -0.07566(13) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.4459(4) 0.61401(18) -0.09766(14) 0.0303(8) Uani 1 1 d . . . . .
C3 C 0.3586(4) 0.65100(18) -0.08692(14) 0.0290(8) Uani 1 1 d . . . . .
H1 H 0.3448 0.6939 -0.0969 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2894(3) 0.61308(16) -0.05726(13) 0.0242(7) Uani 1 1 d . . . . .
C5 C 0.1924(4) 0.63583(15) -0.03700(13) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.1428(3) 0.60205(16) 0.00042(13) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.0616(4) 0.62801(17) 0.03161(14) 0.0278(8) Uani 1 1 d . . . . .
H2 H 0.0207 0.6673 0.0257 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0536(3) 0.58643(17) 0.07099(14) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.0099 0.5920 0.0991 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1235(3) 0.53237(16) 0.06233(13) 0.0213(7) Uani 1 1 d . . . . .
C10 C 0.1310(3) 0.47679(16) 0.09185(12) 0.0213(7) Uani 1 1 d . . . . .
C11 C 0.1728(3) 0.42159(16) 0.07280(13) 0.0223(7) Uani 1 1 d . . . . .
C12 C 0.1479(4) 0.36019(17) 0.09252(15) 0.0285(8) Uani 1 1 d . . . . .
H4 H 0.1123 0.3515 0.1227 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1853(4) 0.31725(17) 0.05965(15) 0.0287(8) Uani 1 1 d . . . . .
H5 H 0.1762 0.2728 0.0610 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2413(3) 0.35174(16) 0.02240(14) 0.0234(7) Uani 1 1 d . . . . .
C15 C 0.3084(3) 0.32447(16) -0.01198(13) 0.0226(7) Uani 1 1 d . . . . .
C16 C 0.3785(3) 0.36034(15) -0.03998(13) 0.0228(7) Uani 1 1 d . . . . .
C17 C 0.4670(3) 0.33443(17) -0.06743(14) 0.0255(7) Uani 1 1 d . . . . .
H6 H 0.4819 0.2909 -0.0724 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5252(3) 0.38394(17) -0.08490(14) 0.0244(7) Uani 1 1 d . . . . .
C19 C 0.4711(3) 0.44041(17) -0.06932(13) 0.0235(7) Uani 1 1 d . . . . .
C20 C 0.5001(3) 0.50016(18) -0.08359(13) 0.0251(7) Uani 1 1 d . . . . .
H7 H 0.5689 0.5055 -0.0996 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6296(3) 0.3788(2) -0.11916(14) 0.0277(8) Uani 1 1 d . . . . .
H32 H 0.6999 0.4032 -0.0996 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6673(4) 0.3172(2) -0.12232(17) 0.0368(9) Uani 1 1 d . . . . .
C23 C 0.5870(4) 0.41193(19) -0.16995(17) 0.0340(9) Uani 1 1 d . . . . .
C24 C 0.1440(4) 0.69869(17) -0.05679(14) 0.0275(7) Uani 1 1 d . . . . .
C25 C 0.1388(4) 0.74994(18) -0.02358(16) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.1678 0.7460 0.0137 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0912(5) 0.80773(19) -0.04461(18) 0.0394(10) Uani 1 1 d . . . . .
C27 C 0.0562(4) 0.81247(19) -0.09964(18) 0.0388(9) Uani 1 1 d . . . . .
H9 H 0.0258 0.8517 -0.1144 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0638(4) 0.76219(19) -0.13427(16) 0.0330(8) Uani 1 1 d . . . . .
C29 C 0.1067(4) 0.70518(17) -0.11174(14) 0.0282(8) Uani 1 1 d . . . . .
H10 H 0.1108 0.6698 -0.1342 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0986(12) 0.8644(8) -0.0069(6) 0.051(2) Uani 0.578(12) 1 d D U P A 1
C31 C 0.2298(11) 0.8796(5) 0.0231(5) 0.063(3) Uani 0.578(12) 1 d D U P A 1
H108 H 0.2640 0.8423 0.0431 0.094 Uiso 0.578(12) 1 calc R U P A 1
H109 H 0.2797 0.8912 -0.0029 0.094 Uiso 0.578(12) 1 calc R U P A 1
H110 H 0.2274 0.9147 0.0479 0.094 Uiso 0.578(12) 1 calc R U P A 1
C32 C 0.0257(14) 0.8464(8) 0.0372(7) 0.061(3) Uani 0.578(12) 1 d D U P A 1
H111 H 0.0612 0.8087 0.0563 0.091 Uiso 0.578(12) 1 calc R U P A 1
H112 H 0.0281 0.8815 0.0624 0.091 Uiso 0.578(12) 1 calc R U P A 1
H113 H -0.0580 0.8376 0.0207 0.091 Uiso 0.578(12) 1 calc R U P A 1
C33 C 0.0468(15) 0.9228(5) -0.0377(5) 0.084(3) Uani 0.578(12) 1 d D U P A 1
H114 H 0.0518 0.9588 -0.0132 0.125 Uiso 0.578(12) 1 calc R U P A 1
H115 H 0.0928 0.9320 -0.0658 0.125 Uiso 0.578(12) 1 calc R U P A 1
H116 H -0.0376 0.9151 -0.0538 0.125 Uiso 0.578(12) 1 calc R U P A 1
C136 C -0.0526(15) 0.8977(7) -0.0287(6) 0.069(4) Uani 0.422(12) 1 d D U P A 2
H117 H -0.1210 0.8689 -0.0307 0.104 Uiso 0.422(12) 1 calc R U P A 2
H118 H -0.0617 0.9329 -0.0049 0.104 Uiso 0.422(12) 1 calc R U P A 2
H119 H -0.0499 0.9141 -0.0645 0.104 Uiso 0.422(12) 1 calc R U P A 2
C137 C 0.1731(16) 0.9059(7) -0.0036(8) 0.073(4) Uani 0.422(12) 1 d D U P A 2
H120 H 0.2467 0.8823 0.0103 0.109 Uiso 0.422(12) 1 calc R U P A 2
H121 H 0.1770 0.9223 -0.0392 0.109 Uiso 0.422(12) 1 calc R U P A 2
H122 H 0.1653 0.9412 0.0204 0.109 Uiso 0.422(12) 1 calc R U P A 2
C138 C 0.0593(17) 0.8382(11) 0.0502(7) 0.052(4) Uani 0.422(12) 1 d D U P A 2
H123 H -0.0100 0.8101 0.0488 0.077 Uiso 0.422(12) 1 calc R U P A 2
H124 H 0.1334 0.8152 0.0644 0.077 Uiso 0.422(12) 1 calc R U P A 2
H125 H 0.0513 0.8743 0.0733 0.077 Uiso 0.422(12) 1 calc R U P A 2
C230 C 0.0643(13) 0.8623(11) -0.0072(9) 0.046(3) Uani 0.422(12) 1 d D U P A 2
C34 C 0.0262(4) 0.7703(2) -0.19480(17) 0.0397(10) Uani 1 1 d . . . . .
C35 C -0.1044(5) 0.7910(3) -0.2092(2) 0.0582(14) Uani 1 1 d . . . . .
H33 H -0.1560 0.7588 -0.1975 0.087 Uiso 1 1 calc R U . . .
H34 H -0.1265 0.7965 -0.2480 0.087 Uiso 1 1 calc R U . . .
H35 H -0.1148 0.8310 -0.1914 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1094(5) 0.8190(3) -0.2135(2) 0.0563(14) Uani 1 1 d . . . . .
H36 H 0.1927 0.8039 -0.2051 0.084 Uiso 1 1 calc R U . . .
H37 H 0.1029 0.8592 -0.1952 0.084 Uiso 1 1 calc R U . . .
H38 H 0.0859 0.8250 -0.2521 0.084 Uiso 1 1 calc R U . . .
C37 C 0.0374(6) 0.7087(3) -0.22504(19) 0.0585(15) Uani 1 1 d . . . . .
H39 H 0.1201 0.6929 -0.2158 0.088 Uiso 1 1 calc R U . . .
H40 H 0.0174 0.7166 -0.2635 0.088 Uiso 1 1 calc R U . . .
H41 H -0.0181 0.6772 -0.2152 0.088 Uiso 1 1 calc R U . . .
C38 C 0.0940(3) 0.47549(16) 0.14545(13) 0.0221(7) Uani 1 1 d . . . . .
C39 C 0.1837(3) 0.45949(16) 0.18918(13) 0.0253(7) Uani 1 1 d . . . . .
H11 H 0.2616 0.4480 0.1835 0.030 Uiso 1 1 calc R U . . .
C40 C 0.1597(4) 0.46030(17) 0.24103(14) 0.0284(8) Uani 1 1 d . . . . .
C41 C 0.0457(4) 0.48035(17) 0.24761(13) 0.0276(8) Uani 1 1 d . . . . .
H12 H 0.0294 0.4828 0.2828 0.033 Uiso 1 1 calc R U . . .
C42 C -0.0451(3) 0.49689(16) 0.20513(13) 0.0240(7) Uani 1 1 d . . . . .
C43 C -0.0198(3) 0.49220(17) 0.15347(13) 0.0238(7) Uani 1 1 d . . . . .
H13 H -0.0815 0.5006 0.1236 0.029 Uiso 1 1 calc R U . . .
C44 C -0.1695(4) 0.51848(17) 0.21329(14) 0.0271(8) Uani 1 1 d . . . . .
C45 C -0.2554(4) 0.4613(2) 0.20521(17) 0.0384(9) Uani 1 1 d . . . . .
H42 H -0.3359 0.4747 0.2096 0.058 Uiso 1 1 calc R U . . .
H43 H -0.2255 0.4287 0.2317 0.058 Uiso 1 1 calc R U . . .
H44 H -0.2593 0.4442 0.1692 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1660(4) 0.5456(2) 0.26928(14) 0.0342(9) Uani 1 1 d . . . . .
H45 H -0.2470 0.5593 0.2728 0.051 Uiso 1 1 calc R U . . .
H46 H -0.1111 0.5818 0.2748 0.051 Uiso 1 1 calc R U . . .
H47 H -0.1378 0.5131 0.2960 0.051 Uiso 1 1 calc R U . . .
C47 C -0.2186(4) 0.5707(2) 0.17353(16) 0.0378(9) Uani 1 1 d . . . . .
H48 H -0.2989 0.5832 0.1789 0.057 Uiso 1 1 calc R U . . .
H49 H -0.2236 0.5550 0.1370 0.057 Uiso 1 1 calc R U . . .
H50 H -0.1646 0.6072 0.1792 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2587(13) 0.4411(5) 0.2883(6) 0.0294(16) Uani 0.806(16) 1 d D U P B 1
C50 C 0.2078(7) 0.3897(5) 0.3203(3) 0.061(3) Uani 0.806(16) 1 d D U P B 1
H126 H 0.1349 0.4053 0.3316 0.092 Uiso 0.806(16) 1 calc R U P B 1
H127 H 0.1882 0.3521 0.2980 0.092 Uiso 0.806(16) 1 calc R U P B 1
H128 H 0.2679 0.3787 0.3519 0.092 Uiso 0.806(16) 1 calc R U P B 1
C49 C 0.2940(11) 0.4997(5) 0.3234(5) 0.054(3) Uani 0.806(16) 1 d D U P B 1
H129 H 0.2221 0.5176 0.3340 0.081 Uiso 0.806(16) 1 calc R U P B 1
H130 H 0.3521 0.4877 0.3553 0.081 Uiso 0.806(16) 1 calc R U P B 1
H131 H 0.3302 0.5313 0.3031 0.081 Uiso 0.806(16) 1 calc R U P B 1
C51 C 0.3716(7) 0.4139(4) 0.2721(2) 0.048(2) Uani 0.806(16) 1 d D U P B 1
H132 H 0.4069 0.4455 0.2515 0.071 Uiso 0.806(16) 1 calc R U P B 1
H133 H 0.4300 0.4028 0.3041 0.071 Uiso 0.806(16) 1 calc R U P B 1
H134 H 0.3503 0.3761 0.2502 0.071 Uiso 0.806(16) 1 calc R U P B 1
C313 C 0.242(5) 0.4423(19) 0.294(3) 0.032(6) Uani 0.194(16) 1 d D U P B 2
C135 C 0.183(2) 0.4239(16) 0.3394(11) 0.046(7) Uani 0.194(16) 1 d D U P B 2
H135 H 0.1357 0.4594 0.3488 0.069 Uiso 0.194(16) 1 calc R U P B 2
H136 H 0.1306 0.3876 0.3292 0.069 Uiso 0.194(16) 1 calc R U P B 2
H137 H 0.2453 0.4128 0.3703 0.069 Uiso 0.194(16) 1 calc R U P B 2
C140 C 0.313(3) 0.3871(14) 0.2813(11) 0.051(7) Uani 0.194(16) 1 d D U P B 2
H138 H 0.2579 0.3524 0.2682 0.077 Uiso 0.194(16) 1 calc R U P B 2
H139 H 0.3589 0.3988 0.2538 0.077 Uiso 0.194(16) 1 calc R U P B 2
H140 H 0.3680 0.3737 0.3136 0.077 Uiso 0.194(16) 1 calc R U P B 2
C314 C 0.324(4) 0.4956(18) 0.3138(18) 0.037(7) Uani 0.194(16) 1 d D U P B 2
H141 H 0.2759 0.5317 0.3219 0.055 Uiso 0.194(16) 1 calc R U P B 2
H142 H 0.3790 0.4826 0.3462 0.055 Uiso 0.194(16) 1 calc R U P B 2
H143 H 0.3699 0.5077 0.2864 0.055 Uiso 0.194(16) 1 calc R U P B 2
C52 C 0.3194(3) 0.25454(16) -0.01444(14) 0.0247(7) Uani 1 1 d . . . . .
C53 C 0.2822(4) 0.22317(17) -0.06294(14) 0.0264(7) Uani 1 1 d . . . . .
H14 H 0.2429 0.2460 -0.0933 0.032 Uiso 1 1 calc R U . . .
C54 C 0.3022(4) 0.15855(17) -0.06716(14) 0.0281(8) Uani 1 1 d . . . . .
C55 C 0.3575(4) 0.12635(17) -0.02118(16) 0.0319(8) Uani 1 1 d . . . . .
H15 H 0.3708 0.0823 -0.0236 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3937(4) 0.15596(18) 0.02779(15) 0.0302(8) Uani 1 1 d . . . . .
C57 C 0.3753(4) 0.22132(17) 0.03007(14) 0.0275(7) Uani 1 1 d . . . . .
H16 H 0.4016 0.2431 0.0627 0.033 Uiso 1 1 calc R U . . .
C58 C 0.2740(4) 0.1248(2) -0.12111(17) 0.0358(9) Uani 1 1 d . . . . .
C59 C 0.3941(5) 0.1151(2) -0.13984(18) 0.0417(10) Uani 1 1 d . . . . .
H51 H 0.4468 0.0884 -0.1142 0.063 Uiso 1 1 calc R U . . .
H52 H 0.4328 0.1561 -0.1424 0.063 Uiso 1 1 calc R U . . .
H53 H 0.3794 0.0947 -0.1749 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1904(5) 0.1632(2) -0.16365(18) 0.0502(12) Uani 1 1 d . . . . .
H54 H 0.1713 0.1386 -0.1967 0.075 Uiso 1 1 calc R U . . .
H55 H 0.2304 0.2025 -0.1706 0.075 Uiso 1 1 calc R U . . .
H56 H 0.1159 0.1731 -0.1509 0.075 Uiso 1 1 calc R U . . .
C61 C 0.2143(5) 0.0603(2) -0.1156(2) 0.0450(11) Uani 1 1 d . . . . .
H57 H 0.2667 0.0348 -0.0887 0.067 Uiso 1 1 calc R U . . .
H58 H 0.2015 0.0383 -0.1500 0.067 Uiso 1 1 calc R U . . .
H59 H 0.1367 0.0668 -0.1045 0.067 Uiso 1 1 calc R U . . .
C62 C 0.4543(5) 0.12187(19) 0.07886(17) 0.0375(9) Uani 1 1 d . . . . .
C63 C 0.5778(5) 0.1522(3) 0.1004(2) 0.0500(12) Uani 1 1 d . . . . .
H60 H 0.5664 0.1965 0.1094 0.075 Uiso 1 1 calc R U . . .
H61 H 0.6282 0.1499 0.0731 0.075 Uiso 1 1 calc R U . . .
H62 H 0.6171 0.1295 0.1324 0.075 Uiso 1 1 calc R U . . .
C64 C 0.3743(5) 0.1299(2) 0.12126(19) 0.0486(12) Uani 1 1 d . . . . .
H63 H 0.3656 0.1749 0.1286 0.073 Uiso 1 1 calc R U . . .
H64 H 0.4117 0.1083 0.1542 0.073 Uiso 1 1 calc R U . . .
H65 H 0.2948 0.1116 0.1080 0.073 Uiso 1 1 calc R U . . .
C65 C 0.4724(8) 0.0519(2) 0.0697(2) 0.072(2) Uani 1 1 d . . . . .
H66 H 0.3939 0.0315 0.0587 0.108 Uiso 1 1 calc R U . . .
H67 H 0.5146 0.0325 0.1029 0.108 Uiso 1 1 calc R U . . .
H68 H 0.5202 0.0465 0.0417 0.108 Uiso 1 1 calc R U . . .
Cl1 Cl 0.36642(14) 0.13399(6) 0.28774(6) 0.0566(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4792(2) 0.23971(10) 0.24349(8) 0.0907(6) Uani 1 1 d . . . . .
C131 C 0.4124(6) 0.2127(3) 0.2970(3) 0.0637(15) Uani 1 1 d . . . . .
H106 H 0.4710 0.2166 0.3308 0.076 Uiso 1 1 calc R U . . .
H107 H 0.3419 0.2394 0.2996 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.849(4) . ?
Ni1 N3 1.922(3) . ?
Ni1 N4 1.929(3) . ?
Ni1 N1 1.930(3) . ?
Ni1 N2 1.931(3) . ?
N1 C1 1.385(5) . ?
N1 C4 1.386(5) . ?
N2 C9 1.391(4) . ?
N2 C6 1.397(4) . ?
N3 C11 1.379(4) . ?
N3 C14 1.387(4) . ?
N4 C19 1.377(5) . ?
N4 C16 1.389(4) . ?
N5 C22 1.132(6) . ?
N6 C23 1.135(6) . ?
C1 C20 1.377(5) . ?
C1 C2 1.432(5) . ?
C2 C3 1.329(6) . ?
C3 C4 1.431(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.383(6) . ?
C5 C6 1.391(5) . ?
C5 C24 1.492(5) . ?
C6 C7 1.432(5) . ?
C7 C8 1.351(5) . ?
C7 H2 0.9500 . ?
C8 C9 1.432(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.383(5) . ?
C10 C38 1.502(4) . ?
C11 C12 1.441(5) . ?
C12 C13 1.357(5) . ?
C12 H4 0.9500 . ?
C13 C14 1.435(5) . ?
C13 H5 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.388(5) . ?
C15 C52 1.489(4) . ?
C16 C17 1.432(5) . ?
C17 C18 1.357(5) . ?
C17 H6 0.9500 . ?
C18 C19 1.433(5) . ?
C18 C21 1.598(5) . ?
C19 C20 1.374(5) . ?
C20 H7 0.9500 . ?
C21 C22 1.381(6) . ?
C21 C23 1.473(5) . ?
C21 H32 1.0000 . ?
C24 C25 1.385(5) . ?
C24 C29 1.393(5) . ?
C25 C26 1.404(6) . ?
C25 H8 0.9500 . ?
C26 C27 1.389(6) . ?
C26 C30 1.53(2) . ?
C26 C230 1.56(3) . ?
C27 C28 1.396(6) . ?
C27 H9 0.9500 . ?
C28 C29 1.386(5) . ?
C28 C34 1.532(5) . ?
C29 H10 0.9500 . ?
C30 C33 1.524(16) . ?
C30 C32 1.559(16) . ?
C30 C31 1.571(16) . ?
C31 H108 0.9800 . ?
C31 H109 0.9800 . ?
C31 H110 0.9800 . ?
C32 H111 0.9800 . ?
C32 H112 0.9800 . ?
C32 H113 0.9800 . ?
C33 H114 0.9800 . ?
C33 H115 0.9800 . ?
C33 H116 0.9800 . ?
C136 C230 1.530(18) . ?
C136 H117 0.9800 . ?
C136 H118 0.9800 . ?
C136 H119 0.9800 . ?
C137 C230 1.528(19) . ?
C137 H120 0.9800 . ?
C137 H121 0.9800 . ?
C137 H122 0.9800 . ?
C138 C230 1.56(2) . ?
C138 H123 0.9800 . ?
C138 H124 0.9800 . ?
C138 H125 0.9800 . ?
C34 C35 1.519(7) . ?
C34 C36 1.530(6) . ?
C34 C37 1.533(7) . ?
C35 H33 0.9800 . ?
C35 H34 0.9800 . ?
C35 H35 0.9800 . ?
C36 H36 0.9800 . ?
C36 H37 0.9800 . ?
C36 H38 0.9800 . ?
C37 H39 0.9800 . ?
C37 H40 0.9800 . ?
C37 H41 0.9800 . ?
C38 C43 1.386(5) . ?
C38 C39 1.402(5) . ?
C39 C40 1.398(5) . ?
C39 H11 0.9500 . ?
C40 C41 1.396(6) . ?
C40 C48 1.540(19) . ?
C40 C313 1.53(8) . ?
C41 C42 1.392(5) . ?
C41 H12 0.9500 . ?
C42 C43 1.403(5) . ?
C42 C44 1.530(5) . ?
C43 H13 0.9500 . ?
C44 C47 1.532(5) . ?
C44 C46 1.532(5) . ?
C44 C45 1.542(6) . ?
C45 H42 0.9800 . ?
C45 H43 0.9800 . ?
C45 H44 0.9800 . ?
C46 H45 0.9800 . ?
C46 H46 0.9800 . ?
C46 H47 0.9800 . ?
C47 H48 0.9800 . ?
C47 H49 0.9800 . ?
C47 H50 0.9800 . ?
C48 C51 1.526(12) . ?
C48 C50 1.536(11) . ?
C48 C49 1.540(11) . ?
C50 H126 0.9800 . ?
C50 H127 0.9800 . ?
C50 H128 0.9800 . ?
C49 H129 0.9800 . ?
C49 H130 0.9800 . ?
C49 H131 0.9800 . ?
C51 H132 0.9800 . ?
C51 H133 0.9800 . ?
C51 H134 0.9800 . ?
C313 C140 1.48(4) . ?
C313 C314 1.49(4) . ?
C313 C135 1.49(4) . ?
C135 H135 0.9800 . ?
C135 H136 0.9800 . ?
C135 H137 0.9800 . ?
C140 H138 0.9800 . ?
C140 H139 0.9800 . ?
C140 H140 0.9800 . ?
C314 H141 0.9800 . ?
C314 H142 0.9800 . ?
C314 H143 0.9800 . ?
C52 C57 1.384(5) . ?
C52 C53 1.398(5) . ?
C53 C54 1.395(5) . ?
C53 H14 0.9500 . ?
C54 C55 1.399(6) . ?
C54 C58 1.530(5) . ?
C55 C56 1.389(6) . ?
C55 H15 0.9500 . ?
C56 C57 1.403(5) . ?
C56 C62 1.535(5) . ?
C57 H16 0.9500 . ?
C58 C60 1.534(7) . ?
C58 C59 1.534(6) . ?
C58 C61 1.543(6) . ?
C59 H51 0.9800 . ?
C59 H52 0.9800 . ?
C59 H53 0.9800 . ?
C60 H54 0.9800 . ?
C60 H55 0.9800 . ?
C60 H56 0.9800 . ?
C61 H57 0.9800 . ?
C61 H58 0.9800 . ?
C61 H59 0.9800 . ?
C62 C65 1.521(6) . ?
C62 C64 1.542(7) . ?
C62 C63 1.543(7) . ?
C63 H60 0.9800 . ?
C63 H61 0.9800 . ?
C63 H62 0.9800 . ?
C64 H63 0.9800 . ?
C64 H64 0.9800 . ?
C64 H65 0.9800 . ?
C65 H66 0.9800 . ?
C65 H67 0.9800 . ?
C65 H68 0.9800 . ?
Cl1 C131 1.749(6) . ?
Cl2 C131 1.772(7) . ?
C131 H106 0.9900 . ?
C131 H107 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N4 90.05(12) . . ?
N3 Ni1 N1 178.53(12) . . ?
N4 Ni1 N1 90.32(12) . . ?
N3 Ni1 N2 89.83(12) . . ?
N4 Ni1 N2 178.38(12) . . ?
N1 Ni1 N2 89.83(12) . . ?
C1 N1 C4 104.7(3) . . ?
C1 N1 Ni1 127.2(2) . . ?
C4 N1 Ni1 128.0(2) . . ?
C9 N2 C6 104.3(3) . . ?
C9 N2 Ni1 128.0(2) . . ?
C6 N2 Ni1 127.7(2) . . ?
C11 N3 C14 104.9(3) . . ?
C11 N3 Ni1 126.9(2) . . ?
C14 N3 Ni1 128.2(2) . . ?
C19 N4 C16 105.1(3) . . ?
C19 N4 Ni1 127.4(2) . . ?
C16 N4 Ni1 127.5(2) . . ?
C20 C1 N1 125.0(3) . . ?
C20 C1 C2 125.6(3) . . ?
N1 C1 C2 109.1(3) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 Br1 124.4(3) . . ?
C1 C2 Br1 125.9(3) . . ?
C2 C3 C4 106.1(3) . . ?
C2 C3 H1 126.9 . . ?
C4 C3 H1 126.9 . . ?
C5 C4 N1 125.6(3) . . ?
C5 C4 C3 123.4(3) . . ?
N1 C4 C3 110.9(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C24 116.8(3) . . ?
C6 C5 C24 121.5(3) . . ?
C5 C6 N2 124.7(3) . . ?
C5 C6 C7 124.4(3) . . ?
N2 C6 C7 110.3(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H2 126.3 . . ?
C6 C7 H2 126.3 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H3 126.5 . . ?
C9 C8 H3 126.5 . . ?
N2 C9 C10 124.1(3) . . ?
N2 C9 C8 110.8(3) . . ?
C10 C9 C8 125.0(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 C38 118.4(3) . . ?
C9 C10 C38 120.6(3) . . ?
N3 C11 C10 126.2(3) . . ?
N3 C11 C12 110.7(3) . . ?
C10 C11 C12 122.7(3) . . ?
C13 C12 C11 106.7(3) . . ?
C13 C12 H4 126.7 . . ?
C11 C12 H4 126.7 . . ?
C12 C13 C14 107.1(3) . . ?
C12 C13 H5 126.5 . . ?
C14 C13 H5 126.5 . . ?
C15 C14 N3 124.7(3) . . ?
C15 C14 C13 124.5(3) . . ?
N3 C14 C13 110.5(3) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 C52 120.1(3) . . ?
C16 C15 C52 117.6(3) . . ?
C15 C16 N4 125.4(3) . . ?
C15 C16 C17 124.0(3) . . ?
N4 C16 C17 110.4(3) . . ?
C18 C17 C16 106.8(3) . . ?
C18 C17 H6 126.6 . . ?
C16 C17 H6 126.6 . . ?
C17 C18 C19 107.2(3) . . ?
C17 C18 C21 125.4(3) . . ?
C19 C18 C21 127.3(3) . . ?
C20 C19 N4 125.3(3) . . ?
C20 C19 C18 124.1(3) . . ?
N4 C19 C18 110.5(3) . . ?
C19 C20 C1 122.9(3) . . ?
C19 C20 H7 118.6 . . ?
C1 C20 H7 118.6 . . ?
C22 C21 C23 117.0(4) . . ?
C22 C21 C18 111.3(3) . . ?
C23 C21 C18 107.1(3) . . ?
C22 C21 H32 107.0 . . ?
C23 C21 H32 107.0 . . ?
C18 C21 H32 107.0 . . ?
N5 C22 C21 178.0(5) . . ?
N6 C23 C21 178.0(5) . . ?
C25 C24 C29 119.9(3) . . ?
C25 C24 C5 123.2(3) . . ?
C29 C24 C5 116.8(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H8 119.8 . . ?
C26 C25 H8 119.8 . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C30 123.4(6) . . ?
C25 C26 C30 118.1(6) . . ?
C27 C26 C230 120.7(7) . . ?
C25 C26 C230 121.1(7) . . ?
C26 C27 C28 123.0(4) . . ?
C26 C27 H9 118.5 . . ?
C28 C27 H9 118.5 . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 C34 121.7(4) . . ?
C27 C28 C34 120.9(4) . . ?
C28 C29 C24 121.3(4) . . ?
C28 C29 H10 119.3 . . ?
C24 C29 H10 119.3 . . ?
C33 C30 C26 110.0(11) . . ?
C33 C30 C32 111.5(12) . . ?
C26 C30 C32 106.7(12) . . ?
C33 C30 C31 108.8(12) . . ?
C26 C30 C31 113.8(10) . . ?
C32 C30 C31 106.1(12) . . ?
C30 C31 H108 109.5 . . ?
C30 C31 H109 109.5 . . ?
H108 C31 H109 109.5 . . ?
C30 C31 H110 109.5 . . ?
H108 C31 H110 109.5 . . ?
H109 C31 H110 109.5 . . ?
C30 C32 H111 109.5 . . ?
C30 C32 H112 109.5 . . ?
H111 C32 H112 109.5 . . ?
C30 C32 H113 109.5 . . ?
H111 C32 H113 109.5 . . ?
H112 C32 H113 109.5 . . ?
C30 C33 H114 109.5 . . ?
C30 C33 H115 109.5 . . ?
H114 C33 H115 109.5 . . ?
C30 C33 H116 109.5 . . ?
H114 C33 H116 109.5 . . ?
H115 C33 H116 109.5 . . ?
C230 C136 H117 109.5 . . ?
C230 C136 H118 109.5 . . ?
H117 C136 H118 109.5 . . ?
C230 C136 H119 109.5 . . ?
H117 C136 H119 109.5 . . ?
H118 C136 H119 109.5 . . ?
C230 C137 H120 109.5 . . ?
C230 C137 H121 109.5 . . ?
H120 C137 H121 109.5 . . ?
C230 C137 H122 109.5 . . ?
H120 C137 H122 109.5 . . ?
H121 C137 H122 109.5 . . ?
C230 C138 H123 109.5 . . ?
C230 C138 H124 109.5 . . ?
H123 C138 H124 109.5 . . ?
C230 C138 H125 109.5 . . ?
H123 C138 H125 109.5 . . ?
H124 C138 H125 109.5 . . ?
C137 C230 C136 110.9(15) . . ?
C137 C230 C138 108.1(16) . . ?
C136 C230 C138 108.5(14) . . ?
C137 C230 C26 103.8(13) . . ?
C136 C230 C26 113.4(14) . . ?
C138 C230 C26 112.0(16) . . ?
C35 C34 C36 110.9(4) . . ?
C35 C34 C28 110.5(4) . . ?
C36 C34 C28 108.5(4) . . ?
C35 C34 C37 106.9(5) . . ?
C36 C34 C37 107.7(5) . . ?
C28 C34 C37 112.2(4) . . ?
C34 C35 H33 109.5 . . ?
C34 C35 H34 109.5 . . ?
H33 C35 H34 109.5 . . ?
C34 C35 H35 109.5 . . ?
H33 C35 H35 109.5 . . ?
H34 C35 H35 109.5 . . ?
C34 C36 H36 109.5 . . ?
C34 C36 H37 109.5 . . ?
H36 C36 H37 109.5 . . ?
C34 C36 H38 109.5 . . ?
H36 C36 H38 109.5 . . ?
H37 C36 H38 109.5 . . ?
C34 C37 H39 109.5 . . ?
C34 C37 H40 109.5 . . ?
H39 C37 H40 109.5 . . ?
C34 C37 H41 109.5 . . ?
H39 C37 H41 109.5 . . ?
H40 C37 H41 109.5 . . ?
C43 C38 C39 119.9(3) . . ?
C43 C38 C10 123.5(3) . . ?
C39 C38 C10 116.5(3) . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H11 119.7 . . ?
C38 C39 H11 119.7 . . ?
C41 C40 C39 117.6(3) . . ?
C41 C40 C48 122.7(4) . . ?
C39 C40 C48 119.8(5) . . ?
C41 C40 C313 113.2(11) . . ?
C39 C40 C313 129.3(11) . . ?
C42 C41 C40 123.2(3) . . ?
C42 C41 H12 118.4 . . ?
C40 C41 H12 118.4 . . ?
C41 C42 C43 117.5(3) . . ?
C41 C42 C44 122.3(3) . . ?
C43 C42 C44 120.2(3) . . ?
C38 C43 C42 120.9(3) . . ?
C38 C43 H13 119.5 . . ?
C42 C43 H13 119.5 . . ?
C42 C44 C47 110.8(3) . . ?
C42 C44 C46 111.9(3) . . ?
C47 C44 C46 106.8(3) . . ?
C42 C44 C45 108.6(3) . . ?
C47 C44 C45 109.7(4) . . ?
C46 C44 C45 109.0(3) . . ?
C44 C45 H42 109.5 . . ?
C44 C45 H43 109.5 . . ?
H42 C45 H43 109.5 . . ?
C44 C45 H44 109.5 . . ?
H42 C45 H44 109.5 . . ?
H43 C45 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 . . ?
C44 C47 H48 109.5 . . ?
C44 C47 H49 109.5 . . ?
H48 C47 H49 109.5 . . ?
C44 C47 H50 109.5 . . ?
H48 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C51 C48 C50 107.0(9) . . ?
C51 C48 C40 114.2(8) . . ?
C50 C48 C40 108.3(8) . . ?
C51 C48 C49 108.8(9) . . ?
C50 C48 C49 110.3(10) . . ?
C40 C48 C49 108.2(10) . . ?
C48 C50 H126 109.5 . . ?
C48 C50 H127 109.5 . . ?
H126 C50 H127 109.5 . . ?
C48 C50 H128 109.5 . . ?
H126 C50 H128 109.5 . . ?
H127 C50 H128 109.5 . . ?
C48 C49 H129 109.5 . . ?
C48 C49 H130 109.5 . . ?
H129 C49 H130 109.5 . . ?
C48 C49 H131 109.5 . . ?
H129 C49 H131 109.5 . . ?
H130 C49 H131 109.5 . . ?
C48 C51 H132 109.5 . . ?
C48 C51 H133 109.5 . . ?
H132 C51 H133 109.5 . . ?
C48 C51 H134 109.5 . . ?
H132 C51 H134 109.5 . . ?
H133 C51 H134 109.5 . . ?
C140 C313 C314 110(4) . . ?
C140 C313 C135 107(4) . . ?
C314 C313 C135 106(4) . . ?
C140 C313 C40 106(3) . . ?
C314 C313 C40 110(4) . . ?
C135 C313 C40 118(4) . . ?
C313 C135 H135 109.5 . . ?
C313 C135 H136 109.5 . . ?
H135 C135 H136 109.5 . . ?
C313 C135 H137 109.5 . . ?
H135 C135 H137 109.5 . . ?
H136 C135 H137 109.5 . . ?
C313 C140 H138 109.5 . . ?
C313 C140 H139 109.5 . . ?
H138 C140 H139 109.5 . . ?
C313 C140 H140 109.5 . . ?
H138 C140 H140 109.5 . . ?
H139 C140 H140 109.5 . . ?
C313 C314 H141 109.5 . . ?
C313 C314 H142 109.5 . . ?
H141 C314 H142 109.5 . . ?
C313 C314 H143 109.5 . . ?
H141 C314 H143 109.5 . . ?
H142 C314 H143 109.5 . . ?
C57 C52 C53 120.0(3) . . ?
C57 C52 C15 120.0(3) . . ?
C53 C52 C15 119.8(3) . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H14 119.7 . . ?
C52 C53 H14 119.7 . . ?
C53 C54 C55 117.9(3) . . ?
C53 C54 C58 121.2(3) . . ?
C55 C54 C58 120.7(3) . . ?
C56 C55 C54 122.9(3) . . ?
C56 C55 H15 118.5 . . ?
C54 C55 H15 118.5 . . ?
C55 C56 C57 117.5(3) . . ?
C55 C56 C62 124.1(3) . . ?
C57 C56 C62 118.4(3) . . ?
C52 C57 C56 121.1(3) . . ?
C52 C57 H16 119.5 . . ?
C56 C57 H16 119.5 . . ?
C54 C58 C60 112.7(3) . . ?
C54 C58 C59 107.1(4) . . ?
C60 C58 C59 108.4(4) . . ?
C54 C58 C61 110.7(4) . . ?
C60 C58 C61 108.2(4) . . ?
C59 C58 C61 109.7(4) . . ?
C58 C59 H51 109.5 . . ?
C58 C59 H52 109.5 . . ?
H51 C59 H52 109.5 . . ?
C58 C59 H53 109.5 . . ?
H51 C59 H53 109.5 . . ?
H52 C59 H53 109.5 . . ?
C58 C60 H54 109.5 . . ?
C58 C60 H55 109.5 . . ?
H54 C60 H55 109.5 . . ?
C58 C60 H56 109.5 . . ?
H54 C60 H56 109.5 . . ?
H55 C60 H56 109.5 . . ?
C58 C61 H57 109.5 . . ?
C58 C61 H58 109.5 . . ?
H57 C61 H58 109.5 . . ?
C58 C61 H59 109.5 . . ?
H57 C61 H59 109.5 . . ?
H58 C61 H59 109.5 . . ?
C65 C62 C56 112.4(4) . . ?
C65 C62 C64 109.1(4) . . ?
C56 C62 C64 108.4(4) . . ?
C65 C62 C63 108.8(5) . . ?
C56 C62 C63 109.7(3) . . ?
C64 C62 C63 108.3(4) . . ?
C62 C63 H60 109.5 . . ?
C62 C63 H61 109.5 . . ?
H60 C63 H61 109.5 . . ?
C62 C63 H62 109.5 . . ?
H60 C63 H62 109.5 . . ?
H61 C63 H62 109.5 . . ?
C62 C64 H63 109.5 . . ?
C62 C64 H64 109.5 . . ?
H63 C64 H64 109.5 . . ?
C62 C64 H65 109.5 . . ?
H63 C64 H65 109.5 . . ?
H64 C64 H65 109.5 . . ?
C62 C65 H66 109.5 . . ?
C62 C65 H67 109.5 . . ?
H66 C65 H67 109.5 . . ?
C62 C65 H68 109.5 . . ?
H66 C65 H68 109.5 . . ?
H67 C65 H68 109.5 . . ?
Cl1 C131 Cl2 111.3(3) . . ?
Cl1 C131 H106 109.4 . . ?
Cl2 C131 H106 109.4 . . ?
Cl1 C131 H107 109.4 . . ?
Cl2 C131 H107 109.4 . . ?
H106 C131 H107 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -172.4(3) . . . . ?
Ni1 N1 C1 C20 8.4(5) . . . . ?
C4 N1 C1 C2 1.4(4) . . . . ?
Ni1 N1 C1 C2 -177.8(2) . . . . ?
C20 C1 C2 C3 172.7(4) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C20 C1 C2 Br1 1.6(6) . . . . ?
N1 C1 C2 Br1 -172.2(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
Br1 C2 C3 C4 171.6(3) . . . . ?
C1 N1 C4 C5 -178.1(3) . . . . ?
Ni1 N1 C4 C5 1.0(5) . . . . ?
C1 N1 C4 C3 -1.2(4) . . . . ?
Ni1 N1 C4 C3 177.9(2) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C2 C3 C4 N1 0.6(4) . . . . ?
N1 C4 C5 C6 9.9(6) . . . . ?
C3 C4 C5 C6 -166.7(3) . . . . ?
N1 C4 C5 C24 -170.7(3) . . . . ?
C3 C4 C5 C24 12.7(5) . . . . ?
C4 C5 C6 N2 -4.7(6) . . . . ?
C24 C5 C6 N2 175.9(3) . . . . ?
C4 C5 C6 C7 165.5(4) . . . . ?
C24 C5 C6 C7 -13.9(6) . . . . ?
C9 N2 C6 C5 168.1(3) . . . . ?
Ni1 N2 C6 C5 -11.0(5) . . . . ?
C9 N2 C6 C7 -3.3(4) . . . . ?
Ni1 N2 C6 C7 177.6(2) . . . . ?
C5 C6 C7 C8 -166.8(4) . . . . ?
N2 C6 C7 C8 4.6(4) . . . . ?
C6 C7 C8 C9 -3.9(4) . . . . ?
C6 N2 C9 C10 177.6(3) . . . . ?
Ni1 N2 C9 C10 -3.2(5) . . . . ?
C6 N2 C9 C8 0.8(4) . . . . ?
Ni1 N2 C9 C8 -180.0(2) . . . . ?
C7 C8 C9 N2 2.0(4) . . . . ?
C7 C8 C9 C10 -174.8(4) . . . . ?
N2 C9 C10 C11 -13.8(5) . . . . ?
C8 C9 C10 C11 162.5(3) . . . . ?
N2 C9 C10 C38 165.9(3) . . . . ?
C8 C9 C10 C38 -17.8(5) . . . . ?
C14 N3 C11 C10 -173.1(3) . . . . ?
Ni1 N3 C11 C10 7.3(5) . . . . ?
C14 N3 C11 C12 -0.4(4) . . . . ?
Ni1 N3 C11 C12 -179.9(3) . . . . ?
C9 C10 C11 N3 11.9(6) . . . . ?
C38 C10 C11 N3 -167.9(3) . . . . ?
C9 C10 C11 C12 -160.1(4) . . . . ?
C38 C10 C11 C12 20.2(5) . . . . ?
N3 C11 C12 C13 -2.6(5) . . . . ?
C10 C11 C12 C13 170.5(4) . . . . ?
C11 C12 C13 C14 4.3(5) . . . . ?
C11 N3 C14 C15 -170.5(3) . . . . ?
Ni1 N3 C14 C15 9.0(5) . . . . ?
C11 N3 C14 C13 3.1(4) . . . . ?
Ni1 N3 C14 C13 -177.3(3) . . . . ?
C12 C13 C14 C15 168.8(4) . . . . ?
C12 C13 C14 N3 -4.8(5) . . . . ?
N3 C14 C15 C16 4.9(6) . . . . ?
C13 C14 C15 C16 -167.9(4) . . . . ?
N3 C14 C15 C52 176.9(3) . . . . ?
C13 C14 C15 C52 4.1(6) . . . . ?
C14 C15 C16 N4 -6.7(6) . . . . ?
C52 C15 C16 N4 -178.9(3) . . . . ?
C14 C15 C16 C17 167.2(3) . . . . ?
C52 C15 C16 C17 -5.0(5) . . . . ?
C19 N4 C16 C15 174.2(3) . . . . ?
Ni1 N4 C16 C15 -5.4(5) . . . . ?
C19 N4 C16 C17 -0.3(4) . . . . ?
Ni1 N4 C16 C17 -180.0(2) . . . . ?
C15 C16 C17 C18 -173.6(3) . . . . ?
N4 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 C18 C21 -178.3(3) . . . . ?
C16 N4 C19 C20 175.4(3) . . . . ?
Ni1 N4 C19 C20 -4.9(5) . . . . ?
C16 N4 C19 C18 -0.5(4) . . . . ?
Ni1 N4 C19 C18 179.2(2) . . . . ?
C17 C18 C19 C20 -174.8(3) . . . . ?
C21 C18 C19 C20 2.1(6) . . . . ?
C17 C18 C19 N4 1.2(4) . . . . ?
C21 C18 C19 N4 178.1(3) . . . . ?
N4 C19 C20 C1 -6.3(6) . . . . ?
C18 C19 C20 C1 169.1(3) . . . . ?
N1 C1 C20 C19 4.5(6) . . . . ?
C2 C1 C20 C19 -168.4(4) . . . . ?
C17 C18 C21 C22 -9.2(5) . . . . ?
C19 C18 C21 C22 174.4(4) . . . . ?
C17 C18 C21 C23 119.8(4) . . . . ?
C19 C18 C21 C23 -56.6(5) . . . . ?
C4 C5 C24 C25 -120.6(4) . . . . ?
C6 C5 C24 C25 58.8(6) . . . . ?
C4 C5 C24 C29 57.1(5) . . . . ?
C6 C5 C24 C29 -123.5(4) . . . . ?
C29 C24 C25 C26 2.9(7) . . . . ?
C5 C24 C25 C26 -179.4(4) . . . . ?
C24 C25 C26 C27 -3.5(7) . . . . ?
C24 C25 C26 C30 -174.4(7) . . . . ?
C24 C25 C26 C230 169.4(8) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C30 C26 C27 C28 171.9(7) . . . . ?
C230 C26 C27 C28 -171.4(8) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C26 C27 C28 C34 -178.8(4) . . . . ?
C27 C28 C29 C24 -1.7(6) . . . . ?
C34 C28 C29 C24 178.1(4) . . . . ?
C25 C24 C29 C28 -0.2(6) . . . . ?
C5 C24 C29 C28 -178.1(4) . . . . ?
C27 C26 C30 C33 7.5(13) . . . . ?
C25 C26 C30 C33 177.8(8) . . . . ?
C27 C26 C30 C32 128.5(9) . . . . ?
C25 C26 C30 C32 -61.2(12) . . . . ?
C27 C26 C30 C31 -114.8(9) . . . . ?
C25 C26 C30 C31 55.5(11) . . . . ?
C27 C26 C230 C137 -88.0(12) . . . . ?
C25 C26 C230 C137 99.3(12) . . . . ?
C27 C26 C230 C136 32.5(15) . . . . ?
C25 C26 C230 C136 -140.3(11) . . . . ?
C27 C26 C230 C138 155.7(10) . . . . ?
C25 C26 C230 C138 -17.1(15) . . . . ?
C29 C28 C34 C35 121.6(5) . . . . ?
C27 C28 C34 C35 -58.6(6) . . . . ?
C29 C28 C34 C36 -116.6(5) . . . . ?
C27 C28 C34 C36 63.2(6) . . . . ?
C29 C28 C34 C37 2.3(6) . . . . ?
C27 C28 C34 C37 -177.9(5) . . . . ?
C11 C10 C38 C43 -122.4(4) . . . . ?
C9 C10 C38 C43 57.8(5) . . . . ?
C11 C10 C38 C39 61.1(4) . . . . ?
C9 C10 C38 C39 -118.7(4) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C10 C38 C39 C40 176.6(3) . . . . ?
C38 C39 C40 C41 -2.9(5) . . . . ?
C38 C39 C40 C48 178.6(5) . . . . ?
C38 C39 C40 C313 177.4(16) . . . . ?
C39 C40 C41 C42 2.6(6) . . . . ?
C48 C40 C41 C42 -178.9(5) . . . . ?
C313 C40 C41 C42 -177.7(14) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C40 C41 C42 C44 179.7(3) . . . . ?
C39 C38 C43 C42 3.6(5) . . . . ?
C10 C38 C43 C42 -172.8(3) . . . . ?
C41 C42 C43 C38 -3.9(5) . . . . ?
C44 C42 C43 C38 177.1(3) . . . . ?
C41 C42 C44 C47 142.9(4) . . . . ?
C43 C42 C44 C47 -38.1(5) . . . . ?
C41 C42 C44 C46 23.9(5) . . . . ?
C43 C42 C44 C46 -157.2(3) . . . . ?
C41 C42 C44 C45 -96.5(4) . . . . ?
C43 C42 C44 C45 82.4(4) . . . . ?
C41 C40 C48 C51 173.7(6) . . . . ?
C39 C40 C48 C51 -7.9(9) . . . . ?
C41 C40 C48 C50 54.6(8) . . . . ?
C39 C40 C48 C50 -127.0(7) . . . . ?
C41 C40 C48 C49 -64.9(8) . . . . ?
C39 C40 C48 C49 113.5(8) . . . . ?
C41 C40 C313 C140 142.8(16) . . . . ?
C39 C40 C313 C140 -38(2) . . . . ?
C41 C40 C313 C314 -98(2) . . . . ?
C39 C40 C313 C314 82(2) . . . . ?
C41 C40 C313 C135 23(3) . . . . ?
C39 C40 C313 C135 -157.2(16) . . . . ?
C14 C15 C52 C57 -63.3(5) . . . . ?
C16 C15 C52 C57 109.1(4) . . . . ?
C14 C15 C52 C53 122.0(4) . . . . ?
C16 C15 C52 C53 -65.7(5) . . . . ?
C57 C52 C53 C54 -0.8(6) . . . . ?
C15 C52 C53 C54 173.9(4) . . . . ?
C52 C53 C54 C55 1.7(6) . . . . ?
C52 C53 C54 C58 -173.5(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C58 C54 C55 C56 174.6(4) . . . . ?
C54 C55 C56 C57 -1.3(6) . . . . ?
C54 C55 C56 C62 179.9(4) . . . . ?
C53 C52 C57 C56 -1.1(6) . . . . ?
C15 C52 C57 C56 -175.9(4) . . . . ?
C55 C56 C57 C52 2.1(6) . . . . ?
C62 C56 C57 C52 -178.9(4) . . . . ?
C53 C54 C58 C60 -17.2(6) . . . . ?
C55 C54 C58 C60 167.7(4) . . . . ?
C53 C54 C58 C59 101.9(5) . . . . ?
C55 C54 C58 C59 -73.1(5) . . . . ?
C53 C54 C58 C61 -138.5(4) . . . . ?
C55 C54 C58 C61 46.4(6) . . . . ?
C55 C56 C62 C65 1.0(7) . . . . ?
C57 C56 C62 C65 -177.9(5) . . . . ?
C55 C56 C62 C64 -119.7(5) . . . . ?
C57 C56 C62 C64 61.5(5) . . . . ?
C55 C56 C62 C63 122.2(5) . . . . ?
C57 C56 C62 C63 -56.6(5) . . . . ?

_refine_diff_density_max         1.751
_refine_diff_density_min         -2.455
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_18032adi
_database_code_depnum_ccdc_archive 'CCDC 1905150'
loop_
_audit_author_name
_audit_author_address
'D. Shimizu'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C133 H144 Cl10 N12 Ni2'
_chemical_formula_weight         2382.51

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.2135(4)
_cell_length_b                   17.6443(8)
_cell_length_c                   26.4127(11)
_cell_angle_alpha                76.353(4)
_cell_angle_beta                 82.030(3)
_cell_angle_gamma                78.350(3)
_cell_volume                     6275.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.742
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85166
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         73.145
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             23864
_reflns_number_gt                14273
_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)+(0.2000P)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         23864
_refine_ls_number_parameters     1506
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1495
_refine_ls_wR_factor_ref         0.4111
_refine_ls_wR_factor_gt          0.3772
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_restrained_S_all      1.421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8332(4) 0.8792(5) 0.5725(3) 0.0506(17) Uani 1 1 d . . . . .
C2 C 0.8864(4) 0.9310(4) 0.5329(3) 0.0478(16) Uani 1 1 d . . . . .
H1 H 0.9542 0.9237 0.5240 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8194(5) 0.9917(5) 0.5114(3) 0.0515(17) Uani 1 1 d . . . . .
C4 C 0.7273(5) 0.9794(5) 0.5360(3) 0.0516(17) Uani 1 1 d . . . . .
C5 C 0.6353(5) 1.0305(5) 0.5272(3) 0.0507(17) Uani 1 1 d . . . . .
C6 C 0.5730(4) 1.0444(5) 0.5740(3) 0.0518(17) Uani 1 1 d . . . . .
C7 C 0.5211(5) 1.1165(5) 0.5859(3) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.4752(5) 1.1004(5) 0.6347(3) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.4351 1.1371 0.6530 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4996(5) 1.0177(5) 0.6524(3) 0.0552(18) Uani 1 1 d . . . . .
C10 C 0.4551(5) 0.9709(5) 0.6968(3) 0.0545(19) Uani 1 1 d . . . . .
C11 C 0.4697(5) 0.8889(5) 0.7061(3) 0.0531(18) Uani 1 1 d . . . . .
C12 C 0.4049(4) 0.8417(6) 0.7381(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.3514 0.8590 0.7610 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4340(5) 0.7669(5) 0.7295(3) 0.0519(17) Uani 1 1 d . . . . .
H4 H 0.4026 0.7228 0.7439 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5212(5) 0.7671(5) 0.6945(3) 0.0497(17) Uani 1 1 d . . . . .
C15 C 0.5817(5) 0.7004(5) 0.6821(3) 0.0540(18) Uani 1 1 d . . . . .
C16 C 0.6768(4) 0.7055(5) 0.6610(3) 0.0500(17) Uani 1 1 d . . . . .
C17 C 0.7548(5) 0.6390(5) 0.6625(3) 0.0566(18) Uani 1 1 d . . . . .
H5 H 0.7493 0.5848 0.6742 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8383(5) 0.6679(5) 0.6440(3) 0.0553(19) Uani 1 1 d . . . . .
H6 H 0.9019 0.6382 0.6419 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8100(4) 0.7531(4) 0.6282(3) 0.0439(15) Uani 1 1 d . . . . .
C20 C 0.8695(5) 0.8047(5) 0.5983(3) 0.0508(17) Uani 1 1 d . . . . .
C21 C 0.6105(4) 1.0615(5) 0.4761(3) 0.0495(16) Uani 1 1 d . . . . .
C22 C 0.5213(5) 1.1134(5) 0.4648(3) 0.0538(18) Uani 1 1 d . . . . .
N1 N 0.4499(5) 1.1535(5) 0.4511(3) 0.0688(19) Uani 1 1 d . . . . .
C23 C 0.6638(5) 1.0359(5) 0.4328(3) 0.0545(18) Uani 1 1 d . . . . .
N2 N 0.7022(5) 1.0124(5) 0.3956(3) 0.073(2) Uani 1 1 d . . . . .
Cl1 Cl 0.84484(12) 1.07433(13) 0.46549(8) 0.0642(5) Uani 1 1 d . . . . .
Cl2 Cl 0.52430(14) 1.21004(13) 0.54708(9) 0.0652(5) Uani 1 1 d . . . . .
N3 N 0.7356(4) 0.9131(4) 0.5753(2) 0.0504(14) Uani 1 1 d . . . . .
N4 N 0.5635(4) 0.9838(4) 0.6158(2) 0.0523(15) Uani 1 1 d . . . . .
N5 N 0.5405(4) 0.8430(4) 0.6793(2) 0.0503(14) Uani 1 1 d . . . . .
N6 N 0.7115(4) 0.7746(4) 0.6405(2) 0.0479(14) Uani 1 1 d . . . . .
Ni1 Ni 0.63658(7) 0.87788(8) 0.62653(5) 0.0478(3) Uani 1 1 d . . . . .
C24 C 0.3825(5) 1.0087(5) 0.7339(3) 0.0577(19) Uani 1 1 d . . . . .
C25 C 0.2918(6) 1.0496(6) 0.7180(3) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.2775 1.0543 0.6832 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2228(6) 1.0833(6) 0.7532(4) 0.068(2) Uani 1 1 d . . . . .
C27 C 0.2453(6) 1.0751(6) 0.8041(4) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.1977 1.0965 0.8283 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3351(6) 1.0365(5) 0.8210(3) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.4025(5) 1.0045(5) 0.7847(3) 0.060(2) Uani 1 1 d . . . . .
H9 H 0.4645 0.9789 0.7950 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1254(6) 1.1301(7) 0.7375(4) 0.085(3) Uani 1 1 d . . . . .
C31 C 0.1147(8) 1.1436(8) 0.6817(5) 0.111(4) Uani 1 1 d . . . . .
H137 H 0.1662 1.1705 0.6614 0.166 Uiso 1 1 calc R U . . .
H138 H 0.0519 1.1766 0.6742 0.166 Uiso 1 1 calc R U . . .
H139 H 0.1187 1.0926 0.6720 0.166 Uiso 1 1 calc R U . . .
C32 C 0.1124(9) 1.2158(8) 0.7522(5) 0.105(4) Uani 1 1 d . . . . .
H140 H 0.1635 1.2438 0.7325 0.157 Uiso 1 1 calc R U . . .
H141 H 0.1165 1.2087 0.7898 0.157 Uiso 1 1 calc R U . . .
H142 H 0.0493 1.2468 0.7431 0.157 Uiso 1 1 calc R U . . .
C33 C 0.0449(7) 1.0904(7) 0.7739(4) 0.084(3) Uani 1 1 d . . . . .
H143 H -0.0185 1.1215 0.7654 0.126 Uiso 1 1 calc R U . . .
H144 H 0.0531 1.0883 0.8105 0.126 Uiso 1 1 calc R U . . .
H145 H 0.0493 1.0365 0.7688 0.126 Uiso 1 1 calc R U . . .
C34 C 0.3525(7) 1.0341(6) 0.8770(4) 0.072(2) Uani 1 1 d . . . . .
C35 C 0.3365(9) 1.1151(7) 0.8874(5) 0.094(3) Uani 1 1 d . . . . .
H146 H 0.3738 1.1483 0.8602 0.140 Uiso 1 1 calc R U . . .
H147 H 0.3576 1.1123 0.9216 0.140 Uiso 1 1 calc R U . . .
H148 H 0.2678 1.1380 0.8871 0.140 Uiso 1 1 calc R U . . .
C36 C 0.2861(9) 0.9851(8) 0.9172(4) 0.093(3) Uani 1 1 d . . . . .
H149 H 0.3013 0.9828 0.9526 0.139 Uiso 1 1 calc R U . . .
H150 H 0.2962 0.9313 0.9110 0.139 Uiso 1 1 calc R U . . .
H151 H 0.2186 1.0102 0.9134 0.139 Uiso 1 1 calc R U . . .
C37 C 0.4583(8) 0.9954(6) 0.8875(4) 0.080(3) Uani 1 1 d . . . . .
H152 H 0.5027 1.0233 0.8614 0.119 Uiso 1 1 calc R U . . .
H153 H 0.4694 0.9396 0.8851 0.119 Uiso 1 1 calc R U . . .
H154 H 0.4696 0.9988 0.9226 0.119 Uiso 1 1 calc R U . . .
C38 C 0.5483(5) 0.6244(5) 0.6915(3) 0.0523(17) Uani 1 1 d . . . . .
C39 C 0.5139(5) 0.5848(5) 0.7399(3) 0.0562(18) Uani 1 1 d . . . . .
H10 H 0.5149 0.6065 0.7694 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4779(6) 0.5152(5) 0.7475(4) 0.065(2) Uani 1 1 d . . . . .
C41 C 0.4767(6) 0.4855(6) 0.7020(4) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.4495 0.4394 0.7053 0.085 Uiso 1 1 calc R U . . .
C42 C 0.5138(6) 0.5217(7) 0.6531(4) 0.073(3) Uani 1 1 d . . . . .
C43 C 0.5499(6) 0.5915(6) 0.6478(3) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.5757 0.6169 0.6144 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4325(7) 0.4739(7) 0.8002(4) 0.083(3) Uani 1 1 d . . . . .
C45 C 0.4761(15) 0.4935(10) 0.8465(5) 0.146(7) Uani 1 1 d . . . . .
H67 H 0.4540 0.5495 0.8474 0.219 Uiso 1 1 calc R U . . .
H68 H 0.5467 0.4826 0.8410 0.219 Uiso 1 1 calc R U . . .
H69 H 0.4545 0.4605 0.8797 0.219 Uiso 1 1 calc R U . . .
C46 C 0.3293(9) 0.5017(13) 0.8053(7) 0.191(11) Uani 1 1 d . . . . .
H70 H 0.2999 0.4877 0.7781 0.287 Uiso 1 1 calc R U . . .
H71 H 0.3164 0.5594 0.8014 0.287 Uiso 1 1 calc R U . . .
H72 H 0.3017 0.4769 0.8399 0.287 Uiso 1 1 calc R U . . .
C47 C 0.4597(11) 0.3859(7) 0.8062(5) 0.104(4) Uani 1 1 d . . . . .
H159 H 0.5301 0.3710 0.8023 0.155 Uiso 1 1 calc R U . . .
H160 H 0.4344 0.3597 0.8409 0.155 Uiso 1 1 calc R U . . .
H161 H 0.4323 0.3695 0.7793 0.155 Uiso 1 1 calc R U . . .
C48 C 0.5158(9) 0.4856(8) 0.6054(5) 0.115(4) Uani 1 1 d D U . . .
C49 C 0.5661(14) 0.5266(12) 0.5566(7) 0.192(8) Uani 1 1 d D U . . .
H112 H 0.6322 0.5277 0.5628 0.288 Uiso 1 1 calc R U . . .
H113 H 0.5679 0.4981 0.5287 0.288 Uiso 1 1 calc R U . . .
H114 H 0.5314 0.5809 0.5462 0.288 Uiso 1 1 calc R U . . .
C50 C 0.5689(13) 0.4009(10) 0.6144(8) 0.172(8) Uani 1 1 d D U . . .
H79 H 0.5434 0.3709 0.6479 0.259 Uiso 1 1 calc R U . . .
H80 H 0.6379 0.4001 0.6152 0.259 Uiso 1 1 calc R U . . .
H81 H 0.5600 0.3767 0.5860 0.259 Uiso 1 1 calc R U . . .
C51 C 0.4162(12) 0.4837(12) 0.5962(7) 0.181(8) Uani 1 1 d D U . . .
H82 H 0.3835 0.5377 0.5824 0.271 Uiso 1 1 calc R U . . .
H83 H 0.3811 0.4616 0.6293 0.271 Uiso 1 1 calc R U . . .
H84 H 0.4179 0.4507 0.5710 0.271 Uiso 1 1 calc R U . . .
C52 C 0.9752(5) 0.7739(5) 0.5863(3) 0.0500(16) Uani 1 1 d . . . . .
C53 C 1.0071(5) 0.7582(5) 0.5374(3) 0.0515(17) Uani 1 1 d . . . . .
H13 H 0.9614 0.7655 0.5128 0.062 Uiso 1 1 calc R U . . .
C54 C 1.1052(5) 0.7315(5) 0.5229(3) 0.0523(17) Uani 1 1 d . . . . .
C55 C 1.1681(5) 0.7247(5) 0.5600(3) 0.0554(18) Uani 1 1 d . . . . .
H14 H 1.2347 0.7067 0.5514 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1401(5) 0.7424(5) 0.6093(3) 0.0488(16) Uani 1 1 d . . . . .
C57 C 1.0407(5) 0.7649(5) 0.6223(3) 0.0510(17) Uani 1 1 d . . . . .
H15 H 1.0181 0.7740 0.6563 0.061 Uiso 1 1 calc R U . . .
C58 C 1.1411(5) 0.7152(6) 0.4690(3) 0.061(2) Uani 1 1 d . . . . .
C59 C 1.0637(7) 0.7486(9) 0.4303(4) 0.103(4) Uani 1 1 d . . . . .
H85 H 0.9995 0.7488 0.4494 0.155 Uiso 1 1 calc R U . . .
H86 H 1.0718 0.7153 0.4045 0.155 Uiso 1 1 calc R U . . .
H87 H 1.0706 0.8028 0.4123 0.155 Uiso 1 1 calc R U . . .
C60 C 1.1692(10) 0.6234(7) 0.4740(4) 0.098(4) Uani 1 1 d . . . . .
H88 H 1.2095 0.6005 0.5030 0.147 Uiso 1 1 calc R U . . .
H89 H 1.2052 0.6122 0.4413 0.147 Uiso 1 1 calc R U . . .
H90 H 1.1105 0.6000 0.4807 0.147 Uiso 1 1 calc R U . . .
C61 C 1.2295(7) 0.7543(8) 0.4459(3) 0.082(3) Uani 1 1 d . . . . .
H91 H 1.2190 0.8074 0.4532 0.123 Uiso 1 1 calc R U . . .
H92 H 1.2388 0.7581 0.4080 0.123 Uiso 1 1 calc R U . . .
H93 H 1.2869 0.7221 0.4618 0.123 Uiso 1 1 calc R U . . .
C62 C 1.2125(5) 0.7389(5) 0.6490(3) 0.056(2) Uani 1 1 d . . . . .
C63 C 1.3114(5) 0.7485(6) 0.6203(3) 0.063(2) Uani 1 1 d . . . . .
H94 H 1.3059 0.7986 0.5943 0.094 Uiso 1 1 calc R U . . .
H95 H 1.3361 0.7044 0.6028 0.094 Uiso 1 1 calc R U . . .
H96 H 1.3558 0.7487 0.6455 0.094 Uiso 1 1 calc R U . . .
C64 C 1.2213(7) 0.6565(6) 0.6860(4) 0.082(3) Uani 1 1 d . . . . .
H97 H 1.2647 0.6532 0.7125 0.123 Uiso 1 1 calc R U . . .
H98 H 1.2473 0.6156 0.6657 0.123 Uiso 1 1 calc R U . . .
H99 H 1.1575 0.6481 0.7032 0.123 Uiso 1 1 calc R U . . .
C65 C 1.1822(5) 0.8038(6) 0.6791(3) 0.071(2) Uani 1 1 d . . . . .
H100 H 1.2360 0.8069 0.6976 0.106 Uiso 1 1 calc R U . . .
H101 H 1.1270 0.7924 0.7044 0.106 Uiso 1 1 calc R U . . .
H102 H 1.1639 0.8545 0.6548 0.106 Uiso 1 1 calc R U . . .
C66 C 0.0867(5) 0.4744(5) 0.8488(3) 0.0500(16) Uani 1 1 d . . . . .
C67 C 0.0970(5) 0.3907(5) 0.8673(3) 0.0560(18) Uani 1 1 d . . . . .
H16 H 0.0876 0.3530 0.8489 0.067 Uiso 1 1 calc R U . . .
C68 C 0.1235(5) 0.3762(5) 0.9176(3) 0.0518(17) Uani 1 1 d . . . . .
C69 C 0.1339(5) 0.4490(5) 0.9280(3) 0.0501(16) Uani 1 1 d . . . . .
C70 C 0.1642(4) 0.4656(5) 0.9742(3) 0.0503(17) Uani 1 1 d . . . . .
C71 C 0.2340(5) 0.5152(5) 0.9647(3) 0.0493(16) Uani 1 1 d . . . . .
C72 C 0.3198(5) 0.5049(5) 0.9902(3) 0.0522(17) Uani 1 1 d . . . . .
C73 C 0.3684(4) 0.5659(4) 0.9661(3) 0.0463(15) Uani 1 1 d . . . . .
H17 H 0.4282 0.5738 0.9743 0.056 Uiso 1 1 calc R U . . .
C74 C 0.3108(5) 0.6150(4) 0.9263(3) 0.0476(16) Uani 1 1 d . . . . .
C75 C 0.3234(5) 0.6898(5) 0.8984(3) 0.0480(16) Uani 1 1 d . . . . .
C76 C 0.2526(4) 0.7417(4) 0.8695(3) 0.0452(15) Uani 1 1 d . . . . .
C77 C 0.2451(5) 0.8254(5) 0.8532(3) 0.0521(17) Uani 1 1 d . . . . .
H18 H 0.2924 0.8556 0.8549 0.063 Uiso 1 1 calc R U . . .
C78 C 0.1575(5) 0.8537(5) 0.8348(3) 0.0518(17) Uani 1 1 d . . . . .
H19 H 0.1308 0.9078 0.8224 0.062 Uiso 1 1 calc R U . . .
C79 C 0.1126(5) 0.7867(4) 0.8375(3) 0.0455(15) Uani 1 1 d . . . . .
C80 C 0.0259(5) 0.7903(5) 0.8165(3) 0.0488(16) Uani 1 1 d . . . . .
C81 C 0.0048(4) 0.7249(5) 0.8029(3) 0.0487(16) Uani 1 1 d . . . . .
C82 C -0.0626(5) 0.7229(5) 0.7674(3) 0.0519(17) Uani 1 1 d . . . . .
H20 H -0.1079 0.7665 0.7516 0.062 Uiso 1 1 calc R U . . .
C83 C -0.0499(5) 0.6481(5) 0.7605(3) 0.0522(17) Uani 1 1 d . . . . .
H21 H -0.0820 0.6298 0.7377 0.063 Uiso 1 1 calc R U . . .
C84 C 0.0213(5) 0.6015(5) 0.7940(3) 0.0503(17) Uani 1 1 d . . . . .
C85 C 0.0433(5) 0.5188(5) 0.8038(3) 0.0528(17) Uani 1 1 d . . . . .
C86 C 0.1273(4) 0.4348(4) 1.0255(3) 0.0467(15) Uani 1 1 d . . . . .
C87 C 0.1452(5) 0.4637(5) 1.0695(3) 0.0570(19) Uani 1 1 d . . . . .
N7 N 0.1538(5) 0.4873(5) 1.1050(3) 0.0701(19) Uani 1 1 d . . . . .
C88 C 0.0588(5) 0.3837(5) 1.0371(3) 0.0569(19) Uani 1 1 d . . . . .
N8 N 0.0016(5) 0.3434(5) 1.0514(3) 0.073(2) Uani 1 1 d . . . . .
Cl3 Cl 0.15367(14) 0.28375(12) 0.95668(9) 0.0625(5) Uani 1 1 d . . . . .
Cl4 Cl 0.36214(12) 0.42521(12) 1.03695(8) 0.0601(5) Uani 1 1 d . . . . .
N9 N 0.1149(4) 0.5091(4) 0.8852(2) 0.0465(13) Uani 1 1 d . . . . .
N10 N 0.2312(4) 0.5805(4) 0.9245(2) 0.0466(13) Uani 1 1 d . . . . .
N11 N 0.1711(4) 0.7190(4) 0.8581(2) 0.0464(13) Uani 1 1 d . . . . .
N12 N 0.0558(4) 0.6484(4) 0.8199(2) 0.0469(13) Uani 1 1 d . . . . .
Ni2 Ni 0.14050(7) 0.61529(7) 0.87288(5) 0.0457(3) Uani 1 1 d . . . . .
C89 C 0.4065(5) 0.7214(4) 0.9104(3) 0.0491(16) Uani 1 1 d . . . . .
C90 C 0.4064(5) 0.7369(5) 0.9598(3) 0.0541(18) Uani 1 1 d . . . . .
H22 H 0.3522 0.7300 0.9848 0.065 Uiso 1 1 calc R U . . .
C91 C 0.4841(5) 0.7624(5) 0.9733(3) 0.0527(17) Uani 1 1 d . . . . .
C92 C 0.5625(5) 0.7702(5) 0.9352(3) 0.0525(17) Uani 1 1 d . . . . .
H23 H 0.6161 0.7880 0.9435 0.063 Uiso 1 1 calc R U . . .
C93 C 0.5668(5) 0.7537(5) 0.8862(3) 0.0511(17) Uani 1 1 d . . . . .
C94 C 0.4866(5) 0.7299(4) 0.8738(3) 0.0491(16) Uani 1 1 d . . . . .
H24 H 0.4865 0.7194 0.8402 0.059 Uiso 1 1 calc R U . . .
C95 C 0.4855(6) 0.7763(5) 1.0287(3) 0.060(2) Uani 1 1 d . . . . .
C96 C 0.4044(7) 0.7496(7) 1.0668(4) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.3438 0.7854 1.0581 0.118 Uiso 1 1 calc R U . . .
H32 H 0.4168 0.7502 1.1023 0.118 Uiso 1 1 calc R U . . .
H33 H 0.3993 0.6957 1.0651 0.118 Uiso 1 1 calc R U . . .
C97 C 0.5847(7) 0.7329(6) 1.0492(4) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.5908 0.7470 1.0822 0.115 Uiso 1 1 calc R U . . .
H35 H 0.6372 0.7490 1.0232 0.115 Uiso 1 1 calc R U . . .
H36 H 0.5883 0.6755 1.0550 0.115 Uiso 1 1 calc R U . . .
C98 C 0.4797(8) 0.8660(7) 1.0236(4) 0.087(3) Uani 1 1 d . . . . .
H37 H 0.4227 0.8950 1.0059 0.131 Uiso 1 1 calc R U . . .
H38 H 0.5379 0.8825 1.0031 0.131 Uiso 1 1 calc R U . . .
H39 H 0.4748 0.8774 1.0585 0.131 Uiso 1 1 calc R U . . .
C99 C 0.6581(5) 0.7563(5) 0.8477(3) 0.0525(17) Uani 1 1 d . . . . .
C100 C 0.7484(5) 0.7503(5) 0.8749(3) 0.0558(18) Uani 1 1 d . . . . .
H40 H 0.7464 0.7112 0.9081 0.084 Uiso 1 1 calc R U . . .
H41 H 0.7508 0.8021 0.8818 0.084 Uiso 1 1 calc R U . . .
H42 H 0.8059 0.7339 0.8523 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6459(7) 0.8398(7) 0.8078(4) 0.081(3) Uani 1 1 d . . . . .
H43 H 0.7042 0.8428 0.7833 0.122 Uiso 1 1 calc R U . . .
H44 H 0.6360 0.8822 0.8271 0.122 Uiso 1 1 calc R U . . .
H45 H 0.5901 0.8458 0.7883 0.122 Uiso 1 1 calc R U . . .
C102 C 0.6757(6) 0.6927(6) 0.8167(4) 0.073(3) Uani 1 1 d . . . . .
H46 H 0.7408 0.6896 0.7984 0.110 Uiso 1 1 calc R U . . .
H47 H 0.6282 0.7053 0.7910 0.110 Uiso 1 1 calc R U . . .
H48 H 0.6696 0.6416 0.8404 0.110 Uiso 1 1 calc R U . . .
C103 C -0.0420(5) 0.8679(4) 0.8079(3) 0.0483(16) Uani 1 1 d . . . . .
C104 C -0.0736(6) 0.9075(5) 0.7592(3) 0.0550(18) Uani 1 1 d . . . . .
H25 H -0.0477 0.8875 0.7288 0.066 Uiso 1 1 calc R U . . .
C105 C -0.1432(6) 0.9765(5) 0.7549(4) 0.064(2) Uani 1 1 d . . . . .
C106 C -0.1782(6) 1.0034(6) 0.8005(4) 0.068(2) Uani 1 1 d . . . . .
H26 H -0.2259 1.0500 0.7980 0.082 Uiso 1 1 calc R U . . .
C107 C -0.1473(6) 0.9660(5) 0.8497(4) 0.064(2) Uani 1 1 d . . . . .
C108 C -0.0777(5) 0.8976(5) 0.8522(3) 0.0547(18) Uani 1 1 d . . . . .
H27 H -0.0543 0.8708 0.8849 0.066 Uiso 1 1 calc R U . . .
C109 C -0.1813(9) 1.0231(7) 0.7022(4) 0.090(3) Uani 1 1 d . . . . .
C110 C -0.1143(15) 0.9983(9) 0.6561(5) 0.157(9) Uani 1 1 d . . . . .
H49 H -0.1465 1.0188 0.6239 0.235 Uiso 1 1 calc R U . . .
H50 H -0.0986 0.9404 0.6624 0.235 Uiso 1 1 calc R U . . .
H51 H -0.0547 1.0199 0.6525 0.235 Uiso 1 1 calc R U . . .
C111 C -0.1877(9) 1.1097(7) 0.6955(4) 0.088(3) Uani 1 1 d . . . . .
H52 H -0.2193 1.1373 0.6638 0.132 Uiso 1 1 calc R U . . .
H53 H -0.1226 1.1221 0.6922 0.132 Uiso 1 1 calc R U . . .
H54 H -0.2253 1.1271 0.7260 0.132 Uiso 1 1 calc R U . . .
C112 C -0.2836(13) 1.0062(10) 0.7040(7) 0.166(9) Uani 1 1 d . . . . .
H55 H -0.3211 1.0171 0.7363 0.248 Uiso 1 1 calc R U . . .
H56 H -0.2801 0.9505 0.7031 0.248 Uiso 1 1 calc R U . . .
H57 H -0.3148 1.0402 0.6737 0.248 Uiso 1 1 calc R U . . .
C113 C -0.1869(7) 0.9976(6) 0.8992(4) 0.077(3) Uani 1 1 d . . . . .
C114 C -0.1133(16) 0.9802(16) 0.9359(7) 0.232(15) Uani 1 1 d . . . . .
H58 H -0.0515 0.9906 0.9166 0.349 Uiso 1 1 calc R U . . .
H59 H -0.1064 0.9244 0.9540 0.349 Uiso 1 1 calc R U . . .
H60 H -0.1326 1.0139 0.9615 0.349 Uiso 1 1 calc R U . . .
C115 C -0.216(2) 1.0830(11) 0.8906(7) 0.223(14) Uani 1 1 d . . . . .
H61 H -0.2395 1.0981 0.9241 0.335 Uiso 1 1 calc R U . . .
H62 H -0.2679 1.1001 0.8672 0.335 Uiso 1 1 calc R U . . .
H63 H -0.1608 1.1085 0.8746 0.335 Uiso 1 1 calc R U . . .
C116 C -0.2640(19) 0.9511(16) 0.9269(8) 0.235(15) Uani 1 1 d . . . . .
H64 H -0.2813 0.9611 0.9622 0.352 Uiso 1 1 calc R U . . .
H65 H -0.2397 0.8944 0.9291 0.352 Uiso 1 1 calc R U . . .
H66 H -0.3211 0.9674 0.9073 0.352 Uiso 1 1 calc R U . . .
C117 C 0.0093(5) 0.4781(5) 0.7682(3) 0.0527(17) Uani 1 1 d . . . . .
C118 C -0.0677(5) 0.4375(5) 0.7840(3) 0.0582(19) Uani 1 1 d . . . . .
H28 H -0.0968 0.4321 0.8190 0.070 Uiso 1 1 calc R U . . .
C119 C -0.1025(6) 0.4044(5) 0.7485(4) 0.060(2) Uani 1 1 d . . . . .
C120 C -0.0583(6) 0.4130(5) 0.6985(3) 0.061(2) Uani 1 1 d . . . . .
H29 H -0.0823 0.3911 0.6743 0.074 Uiso 1 1 calc R U . . .
C121 C 0.0194(6) 0.4517(5) 0.6813(3) 0.063(2) Uani 1 1 d . . . . .
C122 C 0.0524(5) 0.4851(5) 0.7163(3) 0.0568(18) Uani 1 1 d . . . . .
H30 H 0.1048 0.5131 0.7053 0.068 Uiso 1 1 calc R U . . .
C123 C 0.0705(8) 0.4531(6) 0.6258(4) 0.074(2) Uani 1 1 d . . . . .
C124 C 0.1135(11) 0.3683(8) 0.6210(5) 0.108(4) Uani 1 1 d . . . . .
H103 H 0.1467 0.3685 0.5859 0.162 Uiso 1 1 calc R U . . .
H104 H 0.0618 0.3370 0.6269 0.162 Uiso 1 1 calc R U . . .
H105 H 0.1597 0.3449 0.6472 0.162 Uiso 1 1 calc R U . . .
C125 C -0.0059(10) 0.4860(9) 0.5857(4) 0.102(4) Uani 1 1 d . . . . .
H106 H -0.0332 0.5412 0.5869 0.152 Uiso 1 1 calc R U . . .
H107 H -0.0574 0.4543 0.5944 0.152 Uiso 1 1 calc R U . . .
H108 H 0.0247 0.4833 0.5504 0.152 Uiso 1 1 calc R U . . .
C126 C 0.1487(9) 0.5021(8) 0.6132(4) 0.093(3) Uani 1 1 d . . . . .
H109 H 0.2004 0.4776 0.6360 0.139 Uiso 1 1 calc R U . . .
H110 H 0.1222 0.5555 0.6188 0.139 Uiso 1 1 calc R U . . .
H111 H 0.1748 0.5052 0.5766 0.139 Uiso 1 1 calc R U . . .
C127 C -0.1902(6) 0.3626(6) 0.7661(4) 0.080(3) Uani 1 1 d D U . . .
C128 C -0.2315(14) 0.3619(14) 0.8216(7) 0.095(7) Uani 0.5 1 d D U P A 3
H119 H -0.1807 0.3386 0.8451 0.142 Uiso 0.5 1 calc R U P A 3
H120 H -0.2833 0.3304 0.8305 0.142 Uiso 0.5 1 calc R U P A 3
H121 H -0.2576 0.4163 0.8254 0.142 Uiso 0.5 1 calc R U P A 3
C129 C -0.1632(14) 0.2778(10) 0.7576(9) 0.087(6) Uani 0.5 1 d D U P A 3
H122 H -0.1086 0.2495 0.7775 0.131 Uiso 0.5 1 calc R U P A 3
H123 H -0.1451 0.2790 0.7203 0.131 Uiso 0.5 1 calc R U P A 3
H124 H -0.2186 0.2506 0.7696 0.131 Uiso 0.5 1 calc R U P A 3
C130 C -0.2689(11) 0.4046(13) 0.7291(8) 0.091(6) Uani 0.5 1 d D U P A 3
H125 H -0.3235 0.3761 0.7373 0.137 Uiso 0.5 1 calc R U P A 3
H126 H -0.2422 0.4053 0.6928 0.137 Uiso 0.5 1 calc R U P A 3
H127 H -0.2910 0.4591 0.7337 0.137 Uiso 0.5 1 calc R U P A 3
C131 C -0.1053(10) 0.2314(10) 1.0111(5) 0.120(6) Uani 1 1 d . . . . .
H115 H -0.0340 0.2235 1.0084 0.144 Uiso 1 1 calc R U . . .
H116 H -0.1294 0.2409 1.0465 0.144 Uiso 1 1 calc R U . . .
Cl5 Cl -0.1343(4) 0.1557(4) 1.0064(3) 0.182(2) Uani 1 1 d . . . . .
Cl6 Cl -0.1490(3) 0.3215(3) 0.96246(14) 0.1192(12) Uani 1 1 d . . . . .
C132 C 0.7264(8) 0.7253(8) 0.5117(4) 0.093(3) Uani 1 1 d . . . . .
H117 H 0.7153 0.7428 0.5453 0.112 Uiso 1 1 calc R U . . .
H118 H 0.6640 0.7160 0.5041 0.112 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8044(3) 0.6388(3) 0.51920(17) 0.1469(16) Uani 1 1 d . . . . .
Cl8 Cl 0.7626(2) 0.8032(2) 0.46198(12) 0.1058(10) Uani 1 1 d . . . . .
C133 C 0.4666(16) 0.787(3) 0.2699(9) 0.139(8) Uani 0.444(11) 1 d D U P B 1
Cl9 Cl 0.4242(6) 0.8177(6) 0.2061(4) 0.115(3) Uani 0.444(11) 1 d D U P B 1
Cl10 Cl 0.5953(8) 0.7647(9) 0.2656(5) 0.142(5) Uani 0.444(11) 1 d D U P B 1
C138 C 0.596(2) 0.761(3) 0.2426(10) 0.200(10) Uani 0.556(11) 1 d D U P B 2
Cl11 Cl 0.4740(11) 0.8122(9) 0.2469(7) 0.215(7) Uani 0.556(11) 1 d D U P B 2
Cl12 Cl 0.6334(9) 0.7122(6) 0.3060(4) 0.168(4) Uani 0.556(11) 1 d D U P B 2
C136 C -0.1614(19) 0.2932(14) 0.8146(9) 0.116(8) Uani 0.5 1 d D U P A 4
H128 H -0.0999 0.2607 0.8051 0.173 Uiso 0.5 1 calc R U P A 4
H129 H -0.2116 0.2603 0.8245 0.173 Uiso 0.5 1 calc R U P A 4
H130 H -0.1547 0.3158 0.8442 0.173 Uiso 0.5 1 calc R U P A 4
C137 C -0.215(2) 0.3303(15) 0.7208(11) 0.134(10) Uani 0.5 1 d D U P A 4
H131 H -0.2234 0.3733 0.6897 0.201 Uiso 0.5 1 calc R U P A 4
H132 H -0.2755 0.3092 0.7313 0.201 Uiso 0.5 1 calc R U P A 4
H133 H -0.1631 0.2881 0.7128 0.201 Uiso 0.5 1 calc R U P A 4
C135 C -0.2723(14) 0.4268(14) 0.7845(11) 0.121(9) Uani 0.5 1 d D U P A 4
H134 H -0.2462 0.4551 0.8055 0.182 Uiso 0.5 1 calc R U P A 4
H135 H -0.3241 0.4011 0.8056 0.182 Uiso 0.5 1 calc R U P A 4
H136 H -0.2980 0.4644 0.7538 0.182 Uiso 0.5 1 calc R U P A 4


_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 1.364(11) . ?
C1 N3 1.395(8) . ?
C1 C2 1.451(10) . ?
C2 C3 1.352(10) . ?
C2 H1 0.9500 . ?
C3 C4 1.412(9) . ?
C3 Cl1 1.727(8) . ?
C4 N3 1.366(10) . ?
C4 C5 1.445(9) . ?
C5 C21 1.397(10) . ?
C5 C6 1.456(11) . ?
C6 N4 1.358(10) . ?
C6 C7 1.417(12) . ?
C7 C8 1.354(12) . ?
C7 Cl2 1.731(9) . ?
C8 C9 1.409(12) . ?
C8 H2 0.9500 . ?
C9 N4 1.388(10) . ?
C9 C10 1.417(12) . ?
C10 C11 1.386(12) . ?
C10 C24 1.488(10) . ?
C11 N5 1.384(10) . ?
C11 C12 1.420(11) . ?
C12 C13 1.364(12) . ?
C12 H3 0.9500 . ?
C13 C14 1.440(9) . ?
C13 H4 0.9500 . ?
C14 N5 1.377(10) . ?
C14 C15 1.388(11) . ?
C15 C16 1.402(9) . ?
C15 C38 1.468(12) . ?
C16 N6 1.370(10) . ?
C16 C17 1.439(10) . ?
C17 C18 1.369(11) . ?
C17 H5 0.9500 . ?
C18 C19 1.450(11) . ?
C18 H6 0.9500 . ?
C19 N6 1.389(8) . ?
C19 C20 1.397(10) . ?
C20 C52 1.508(9) . ?
C21 C23 1.398(11) . ?
C21 C22 1.429(9) . ?
C22 N1 1.163(10) . ?
C23 N2 1.178(11) . ?
N3 Ni1 1.904(6) . ?
N4 Ni1 1.924(6) . ?
N5 Ni1 1.895(6) . ?
N6 Ni1 1.897(6) . ?
C24 C29 1.393(11) . ?
C24 C25 1.411(10) . ?
C25 C26 1.398(12) . ?
C25 H7 0.9500 . ?
C26 C27 1.390(12) . ?
C26 C30 1.519(11) . ?
C27 C28 1.398(12) . ?
C27 H8 0.9500 . ?
C28 C29 1.393(11) . ?
C28 C34 1.521(12) . ?
C29 H9 0.9500 . ?
C30 C31 1.462(15) . ?
C30 C33 1.558(15) . ?
C30 C32 1.616(18) . ?
C31 H137 0.9800 . ?
C31 H138 0.9800 . ?
C31 H139 0.9800 . ?
C32 H140 0.9800 . ?
C32 H141 0.9800 . ?
C32 H142 0.9800 . ?
C33 H143 0.9800 . ?
C33 H144 0.9800 . ?
C33 H145 0.9800 . ?
C34 C35 1.485(15) . ?
C34 C36 1.543(16) . ?
C34 C37 1.556(13) . ?
C35 H146 0.9800 . ?
C35 H147 0.9800 . ?
C35 H148 0.9800 . ?
C36 H149 0.9800 . ?
C36 H150 0.9800 . ?
C36 H151 0.9800 . ?
C37 H152 0.9800 . ?
C37 H153 0.9800 . ?
C37 H154 0.9800 . ?
C38 C39 1.379(11) . ?
C38 C43 1.404(11) . ?
C39 C40 1.385(12) . ?
C39 H10 0.9500 . ?
C40 C41 1.424(13) . ?
C40 C44 1.531(13) . ?
C41 C42 1.383(14) . ?
C41 H11 0.9500 . ?
C42 C43 1.398(14) . ?
C42 C48 1.536(15) . ?
C43 H12 0.9500 . ?
C44 C46 1.448(15) . ?
C44 C47 1.497(16) . ?
C44 C45 1.58(2) . ?
C45 H67 0.9800 . ?
C45 H68 0.9800 . ?
C45 H69 0.9800 . ?
C46 H70 0.9800 . ?
C46 H71 0.9800 . ?
C46 H72 0.9800 . ?
C47 H159 0.9800 . ?
C47 H160 0.9800 . ?
C47 H161 0.9800 . ?
C48 C51 1.478(15) . ?
C48 C49 1.486(15) . ?
C48 C50 1.512(15) . ?
C49 H112 0.9800 . ?
C49 H113 0.9800 . ?
C49 H114 0.9800 . ?
C50 H79 0.9800 . ?
C50 H80 0.9800 . ?
C50 H81 0.9800 . ?
C51 H82 0.9800 . ?
C51 H83 0.9800 . ?
C51 H84 0.9800 . ?
C52 C53 1.380(11) . ?
C52 C57 1.383(10) . ?
C53 C54 1.410(9) . ?
C53 H13 0.9500 . ?
C54 C55 1.385(10) . ?
C54 C58 1.517(11) . ?
C55 C56 1.397(11) . ?
C55 H14 0.9500 . ?
C56 C57 1.405(9) . ?
C56 C62 1.550(9) . ?
C57 H15 0.9500 . ?
C58 C61 1.537(12) . ?
C58 C59 1.539(12) . ?
C58 C60 1.566(15) . ?
C59 H85 0.9800 . ?
C59 H86 0.9800 . ?
C59 H87 0.9800 . ?
C60 H88 0.9800 . ?
C60 H89 0.9800 . ?
C60 H90 0.9800 . ?
C61 H91 0.9800 . ?
C61 H92 0.9800 . ?
C61 H93 0.9800 . ?
C62 C65 1.504(13) . ?
C62 C63 1.522(10) . ?
C62 C64 1.542(12) . ?
C63 H94 0.9800 . ?
C63 H95 0.9800 . ?
C63 H96 0.9800 . ?
C64 H97 0.9800 . ?
C64 H98 0.9800 . ?
C64 H99 0.9800 . ?
C65 H100 0.9800 . ?
C65 H101 0.9800 . ?
C65 H102 0.9800 . ?
C66 N9 1.394(9) . ?
C66 C85 1.406(11) . ?
C66 C67 1.426(11) . ?
C67 C68 1.383(11) . ?
C67 H16 0.9500 . ?
C68 C69 1.415(11) . ?
C68 Cl3 1.720(8) . ?
C69 N9 1.369(9) . ?
C69 C70 1.459(11) . ?
C70 C86 1.405(10) . ?
C70 C71 1.413(10) . ?
C71 N10 1.367(9) . ?
C71 C72 1.433(9) . ?
C72 C73 1.376(11) . ?
C72 Cl4 1.706(8) . ?
C73 C74 1.432(9) . ?
C73 H17 0.9500 . ?
C74 C75 1.385(11) . ?
C74 N10 1.399(9) . ?
C75 C76 1.395(9) . ?
C75 C89 1.503(10) . ?
C76 N11 1.390(8) . ?
C76 C77 1.424(11) . ?
C77 C78 1.356(10) . ?
C77 H18 0.9500 . ?
C78 C79 1.436(10) . ?
C78 H19 0.9500 . ?
C79 N11 1.354(9) . ?
C79 C80 1.404(9) . ?
C80 C81 1.383(11) . ?
C80 C103 1.495(10) . ?
C81 N12 1.399(9) . ?
C81 C82 1.443(9) . ?
C82 C83 1.348(11) . ?
C82 H20 0.9500 . ?
C83 C84 1.434(10) . ?
C83 H21 0.9500 . ?
C84 N12 1.385(9) . ?
C84 C85 1.397(11) . ?
C85 C117 1.490(10) . ?
C86 C88 1.413(11) . ?
C86 C87 1.446(11) . ?
C87 N7 1.141(11) . ?
C88 N8 1.155(11) . ?
N9 Ni2 1.925(6) . ?
N10 Ni2 1.916(5) . ?
N11 Ni2 1.905(6) . ?
N12 Ni2 1.883(6) . ?
C89 C90 1.395(11) . ?
C89 C94 1.397(10) . ?
C90 C91 1.389(10) . ?
C90 H22 0.9500 . ?
C91 C92 1.400(10) . ?
C91 C95 1.544(11) . ?
C92 C93 1.382(11) . ?
C92 H23 0.9500 . ?
C93 C94 1.393(9) . ?
C93 C99 1.534(10) . ?
C94 H24 0.9500 . ?
C95 C96 1.497(12) . ?
C95 C98 1.542(14) . ?
C95 C97 1.565(12) . ?
C96 H31 0.9800 . ?
C96 H32 0.9800 . ?
C96 H33 0.9800 . ?
C97 H34 0.9800 . ?
C97 H35 0.9800 . ?
C97 H36 0.9800 . ?
C98 H37 0.9800 . ?
C98 H38 0.9800 . ?
C98 H39 0.9800 . ?
C99 C102 1.503(13) . ?
C99 C100 1.530(9) . ?
C99 C101 1.590(13) . ?
C100 H40 0.9800 . ?
C100 H41 0.9800 . ?
C100 H42 0.9800 . ?
C101 H43 0.9800 . ?
C101 H44 0.9800 . ?
C101 H45 0.9800 . ?
C102 H46 0.9800 . ?
C102 H47 0.9800 . ?
C102 H48 0.9800 . ?
C103 C108 1.386(11) . ?
C103 C104 1.399(10) . ?
C104 C105 1.397(11) . ?
C104 H25 0.9500 . ?
C105 C106 1.388(13) . ?
C105 C109 1.548(12) . ?
C106 C107 1.399(13) . ?
C106 H26 0.9500 . ?
C107 C108 1.392(12) . ?
C107 C113 1.532(13) . ?
C108 H27 0.9500 . ?
C109 C111 1.483(15) . ?
C109 C110 1.53(2) . ?
C109 C112 1.534(18) . ?
C110 H49 0.9800 . ?
C110 H50 0.9800 . ?
C110 H51 0.9800 . ?
C111 H52 0.9800 . ?
C111 H53 0.9800 . ?
C111 H54 0.9800 . ?
C112 H55 0.9800 . ?
C112 H56 0.9800 . ?
C112 H57 0.9800 . ?
C113 C115 1.452(19) . ?
C113 C114 1.463(18) . ?
C113 C116 1.50(2) . ?
C114 H58 0.9800 . ?
C114 H59 0.9800 . ?
C114 H60 0.9800 . ?
C115 H61 0.9800 . ?
C115 H62 0.9800 . ?
C115 H63 0.9800 . ?
C116 H64 0.9800 . ?
C116 H65 0.9800 . ?
C116 H66 0.9800 . ?
C117 C118 1.391(11) . ?
C117 C122 1.409(10) . ?
C118 C119 1.403(11) . ?
C118 H28 0.9500 . ?
C119 C120 1.370(12) . ?
C119 C127 1.537(12) . ?
C120 C121 1.383(12) . ?
C120 H29 0.9500 . ?
C121 C122 1.383(11) . ?
C121 C123 1.541(13) . ?
C122 H30 0.9500 . ?
C123 C126 1.498(15) . ?
C123 C124 1.524(16) . ?
C123 C125 1.553(14) . ?
C124 H103 0.9800 . ?
C124 H104 0.9800 . ?
C124 H105 0.9800 . ?
C125 H106 0.9800 . ?
C125 H107 0.9800 . ?
C125 H108 0.9800 . ?
C126 H109 0.9800 . ?
C126 H110 0.9800 . ?
C126 H111 0.9800 . ?
C127 C128 1.498(15) . ?
C127 C129 1.529(15) . ?
C127 C130 1.544(15) . ?
C127 C137 1.550(18) . ?
C127 C135 1.565(19) . ?
C127 C136 1.58(2) . ?
C128 H119 0.9800 . ?
C128 H120 0.9800 . ?
C128 H121 0.9800 . ?
C129 H122 0.9800 . ?
C129 H123 0.9800 . ?
C129 H124 0.9800 . ?
C130 H125 0.9800 . ?
C130 H126 0.9800 . ?
C130 H127 0.9800 . ?
C131 Cl5 1.513(18) . ?
C131 Cl6 1.850(15) . ?
C131 H115 0.9900 . ?
C131 H116 0.9900 . ?
C132 Cl7 1.683(13) . ?
C132 Cl8 1.766(13) . ?
C132 H117 0.9900 . ?
C132 H118 0.9900 . ?
C133 Cl10 1.785(19) . ?
C133 Cl9 1.792(19) . ?
C138 Cl11 1.79(2) . ?
C138 Cl12 1.791(19) . ?
C136 H128 0.9800 . ?
C136 H129 0.9800 . ?
C136 H130 0.9800 . ?
C137 H131 0.9800 . ?
C137 H132 0.9800 . ?
C137 H133 0.9800 . ?
C135 H134 0.9800 . ?
C135 H135 0.9800 . ?
C135 H136 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
C20 C1 N3 124.3(7) . . ?
C20 C1 C2 125.9(6) . . ?
N3 C1 C2 109.3(6) . . ?
C3 C2 C1 105.7(6) . . ?
C3 C2 H1 127.1 . . ?
C1 C2 H1 127.1 . . ?
C2 C3 C4 108.8(7) . . ?
C2 C3 Cl1 124.8(5) . . ?
C4 C3 Cl1 126.2(6) . . ?
N3 C4 C3 110.3(6) . . ?
N3 C4 C5 121.3(6) . . ?
C3 C4 C5 128.1(7) . . ?
C21 C5 C4 119.6(7) . . ?
C21 C5 C6 124.4(6) . . ?
C4 C5 C6 116.0(6) . . ?
N4 C6 C7 109.9(7) . . ?
N4 C6 C5 120.4(7) . . ?
C7 C6 C5 129.6(7) . . ?
C8 C7 C6 108.4(8) . . ?
C8 C7 Cl2 125.7(7) . . ?
C6 C7 Cl2 125.6(7) . . ?
C7 C8 C9 105.5(7) . . ?
C7 C8 H2 127.3 . . ?
C9 C8 H2 127.3 . . ?
N4 C9 C8 111.1(7) . . ?
N4 C9 C10 121.8(7) . . ?
C8 C9 C10 126.4(7) . . ?
C11 C10 C9 122.8(7) . . ?
C11 C10 C24 116.2(7) . . ?
C9 C10 C24 120.7(8) . . ?
N5 C11 C10 124.5(7) . . ?
N5 C11 C12 110.4(8) . . ?
C10 C11 C12 124.4(7) . . ?
C13 C12 C11 106.9(7) . . ?
C13 C12 H3 126.6 . . ?
C11 C12 H3 126.6 . . ?
C12 C13 C14 107.2(7) . . ?
C12 C13 H4 126.4 . . ?
C14 C13 H4 126.4 . . ?
N5 C14 C15 124.9(6) . . ?
N5 C14 C13 109.4(7) . . ?
C15 C14 C13 125.4(7) . . ?
C14 C15 C16 119.3(7) . . ?
C14 C15 C38 121.3(6) . . ?
C16 C15 C38 119.4(7) . . ?
N6 C16 C15 125.2(7) . . ?
N6 C16 C17 109.8(6) . . ?
C15 C16 C17 124.7(7) . . ?
C18 C17 C16 107.8(7) . . ?
C18 C17 H5 126.1 . . ?
C16 C17 H5 126.1 . . ?
C17 C18 C19 106.0(6) . . ?
C17 C18 H6 127.0 . . ?
C19 C18 H6 127.0 . . ?
N6 C19 C20 124.5(7) . . ?
N6 C19 C18 109.8(6) . . ?
C20 C19 C18 125.2(6) . . ?
C1 C20 C19 122.2(6) . . ?
C1 C20 C52 117.4(7) . . ?
C19 C20 C52 119.6(7) . . ?
C5 C21 C23 122.7(6) . . ?
C5 C21 C22 122.4(7) . . ?
C23 C21 C22 114.3(6) . . ?
N1 C22 C21 173.7(9) . . ?
N2 C23 C21 174.7(8) . . ?
C4 N3 C1 105.7(6) . . ?
C4 N3 Ni1 127.3(4) . . ?
C1 N3 Ni1 126.8(5) . . ?
C6 N4 C9 105.0(6) . . ?
C6 N4 Ni1 127.6(5) . . ?
C9 N4 Ni1 126.9(5) . . ?
C14 N5 C11 106.0(6) . . ?
C14 N5 Ni1 126.0(5) . . ?
C11 N5 Ni1 127.6(6) . . ?
C16 N6 C19 106.5(6) . . ?
C16 N6 Ni1 126.1(4) . . ?
C19 N6 Ni1 127.2(5) . . ?
N5 Ni1 N6 89.4(3) . . ?
N5 Ni1 N3 178.1(2) . . ?
N6 Ni1 N3 90.2(3) . . ?
N5 Ni1 N4 90.1(3) . . ?
N6 Ni1 N4 176.6(3) . . ?
N3 Ni1 N4 90.2(3) . . ?
C29 C24 C25 118.6(7) . . ?
C29 C24 C10 120.9(6) . . ?
C25 C24 C10 120.4(7) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H7 119.8 . . ?
C24 C25 H7 119.8 . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 C30 119.1(8) . . ?
C25 C26 C30 122.2(8) . . ?
C26 C27 C28 122.8(8) . . ?
C26 C27 H8 118.6 . . ?
C28 C27 H8 118.6 . . ?
C29 C28 C27 117.0(8) . . ?
C29 C28 C34 125.0(8) . . ?
C27 C28 C34 118.0(8) . . ?
C24 C29 C28 122.5(7) . . ?
C24 C29 H9 118.7 . . ?
C28 C29 H9 118.7 . . ?
C31 C30 C26 114.2(9) . . ?
C31 C30 C33 114.2(10) . . ?
C26 C30 C33 108.5(8) . . ?
C31 C30 C32 107.6(10) . . ?
C26 C30 C32 107.9(9) . . ?
C33 C30 C32 103.9(9) . . ?
C30 C31 H137 109.5 . . ?
C30 C31 H138 109.5 . . ?
H137 C31 H138 109.5 . . ?
C30 C31 H139 109.5 . . ?
H137 C31 H139 109.5 . . ?
H138 C31 H139 109.5 . . ?
C30 C32 H140 109.5 . . ?
C30 C32 H141 109.5 . . ?
H140 C32 H141 109.5 . . ?
C30 C32 H142 109.5 . . ?
H140 C32 H142 109.5 . . ?
H141 C32 H142 109.5 . . ?
C30 C33 H143 109.5 . . ?
C30 C33 H144 109.5 . . ?
H143 C33 H144 109.5 . . ?
C30 C33 H145 109.5 . . ?
H143 C33 H145 109.5 . . ?
H144 C33 H145 109.5 . . ?
C35 C34 C28 111.3(9) . . ?
C35 C34 C36 108.5(9) . . ?
C28 C34 C36 111.7(8) . . ?
C35 C34 C37 107.0(9) . . ?
C28 C34 C37 110.8(7) . . ?
C36 C34 C37 107.2(9) . . ?
C34 C35 H146 109.5 . . ?
C34 C35 H147 109.5 . . ?
H146 C35 H147 109.5 . . ?
C34 C35 H148 109.5 . . ?
H146 C35 H148 109.5 . . ?
H147 C35 H148 109.5 . . ?
C34 C36 H149 109.5 . . ?
C34 C36 H150 109.5 . . ?
H149 C36 H150 109.5 . . ?
C34 C36 H151 109.5 . . ?
H149 C36 H151 109.5 . . ?
H150 C36 H151 109.5 . . ?
C34 C37 H152 109.5 . . ?
C34 C37 H153 109.5 . . ?
H152 C37 H153 109.5 . . ?
C34 C37 H154 109.5 . . ?
H152 C37 H154 109.5 . . ?
H153 C37 H154 109.5 . . ?
C39 C38 C43 118.7(8) . . ?
C39 C38 C15 124.2(7) . . ?
C43 C38 C15 117.1(7) . . ?
C38 C39 C40 123.4(8) . . ?
C38 C39 H10 118.3 . . ?
C40 C39 H10 118.3 . . ?
C39 C40 C41 116.4(8) . . ?
C39 C40 C44 124.1(9) . . ?
C41 C40 C44 119.3(9) . . ?
C42 C41 C40 122.0(9) . . ?
C42 C41 H11 119.0 . . ?
C40 C41 H11 119.0 . . ?
C41 C42 C43 119.1(8) . . ?
C41 C42 C48 120.5(10) . . ?
C43 C42 C48 120.4(9) . . ?
C42 C43 C38 120.4(8) . . ?
C42 C43 H12 119.8 . . ?
C38 C43 H12 119.8 . . ?
C46 C44 C47 113.5(14) . . ?
C46 C44 C40 110.4(10) . . ?
C47 C44 C40 109.7(9) . . ?
C46 C44 C45 107.8(14) . . ?
C47 C44 C45 105.4(11) . . ?
C40 C44 C45 109.9(10) . . ?
C44 C45 H67 109.5 . . ?
C44 C45 H68 109.5 . . ?
H67 C45 H68 109.5 . . ?
C44 C45 H69 109.5 . . ?
H67 C45 H69 109.5 . . ?
H68 C45 H69 109.5 . . ?
C44 C46 H70 109.5 . . ?
C44 C46 H71 109.5 . . ?
H70 C46 H71 109.5 . . ?
C44 C46 H72 109.5 . . ?
H70 C46 H72 109.5 . . ?
H71 C46 H72 109.5 . . ?
C44 C47 H159 109.5 . . ?
C44 C47 H160 109.5 . . ?
H159 C47 H160 109.5 . . ?
C44 C47 H161 109.5 . . ?
H159 C47 H161 109.5 . . ?
H160 C47 H161 109.5 . . ?
C51 C48 C49 109.6(11) . . ?
C51 C48 C50 106.8(10) . . ?
C49 C48 C50 104.7(10) . . ?
C51 C48 C42 109.6(10) . . ?
C49 C48 C42 114.4(12) . . ?
C50 C48 C42 111.4(12) . . ?
C48 C49 H112 109.5 . . ?
C48 C49 H113 109.5 . . ?
H112 C49 H113 109.5 . . ?
C48 C49 H114 109.5 . . ?
H112 C49 H114 109.5 . . ?
H113 C49 H114 109.5 . . ?
C48 C50 H79 109.5 . . ?
C48 C50 H80 109.5 . . ?
H79 C50 H80 109.5 . . ?
C48 C50 H81 109.5 . . ?
H79 C50 H81 109.5 . . ?
H80 C50 H81 109.5 . . ?
C48 C51 H82 109.5 . . ?
C48 C51 H83 109.5 . . ?
H82 C51 H83 109.5 . . ?
C48 C51 H84 109.5 . . ?
H82 C51 H84 109.5 . . ?
H83 C51 H84 109.5 . . ?
C53 C52 C57 119.9(6) . . ?
C53 C52 C20 118.9(6) . . ?
C57 C52 C20 121.2(7) . . ?
C52 C53 C54 122.0(6) . . ?
C52 C53 H13 119.0 . . ?
C54 C53 H13 119.0 . . ?
C55 C54 C53 115.9(7) . . ?
C55 C54 C58 121.7(6) . . ?
C53 C54 C58 122.4(6) . . ?
C54 C55 C56 124.4(6) . . ?
C54 C55 H14 117.8 . . ?
C56 C55 H14 117.8 . . ?
C55 C56 C57 116.8(6) . . ?
C55 C56 C62 123.4(6) . . ?
C57 C56 C62 119.8(7) . . ?
C52 C57 C56 120.9(7) . . ?
C52 C57 H15 119.6 . . ?
C56 C57 H15 119.6 . . ?
C54 C58 C61 110.8(7) . . ?
C54 C58 C59 111.8(7) . . ?
C61 C58 C59 107.0(8) . . ?
C54 C58 C60 108.6(7) . . ?
C61 C58 C60 109.6(9) . . ?
C59 C58 C60 109.1(9) . . ?
C58 C59 H85 109.5 . . ?
C58 C59 H86 109.5 . . ?
H85 C59 H86 109.5 . . ?
C58 C59 H87 109.5 . . ?
H85 C59 H87 109.5 . . ?
H86 C59 H87 109.5 . . ?
C58 C60 H88 109.5 . . ?
C58 C60 H89 109.5 . . ?
H88 C60 H89 109.5 . . ?
C58 C60 H90 109.5 . . ?
H88 C60 H90 109.5 . . ?
H89 C60 H90 109.5 . . ?
C58 C61 H91 109.5 . . ?
C58 C61 H92 109.5 . . ?
H91 C61 H92 109.5 . . ?
C58 C61 H93 109.5 . . ?
H91 C61 H93 109.5 . . ?
H92 C61 H93 109.5 . . ?
C65 C62 C63 107.1(7) . . ?
C65 C62 C64 111.3(7) . . ?
C63 C62 C64 108.4(7) . . ?
C65 C62 C56 112.3(6) . . ?
C63 C62 C56 110.1(6) . . ?
C64 C62 C56 107.5(7) . . ?
C62 C63 H94 109.5 . . ?
C62 C63 H95 109.5 . . ?
H94 C63 H95 109.5 . . ?
C62 C63 H96 109.5 . . ?
H94 C63 H96 109.5 . . ?
H95 C63 H96 109.5 . . ?
C62 C64 H97 109.5 . . ?
C62 C64 H98 109.5 . . ?
H97 C64 H98 109.5 . . ?
C62 C64 H99 109.5 . . ?
H97 C64 H99 109.5 . . ?
H98 C64 H99 109.5 . . ?
C62 C65 H100 109.5 . . ?
C62 C65 H101 109.5 . . ?
H100 C65 H101 109.5 . . ?
C62 C65 H102 109.5 . . ?
H100 C65 H102 109.5 . . ?
H101 C65 H102 109.5 . . ?
N9 C66 C85 123.0(7) . . ?
N9 C66 C67 110.4(6) . . ?
C85 C66 C67 126.1(7) . . ?
C68 C67 C66 105.4(7) . . ?
C68 C67 H16 127.3 . . ?
C66 C67 H16 127.3 . . ?
C67 C68 C69 108.1(7) . . ?
C67 C68 Cl3 125.0(6) . . ?
C69 C68 Cl3 126.3(6) . . ?
N9 C69 C68 110.1(6) . . ?
N9 C69 C70 119.9(7) . . ?
C68 C69 C70 129.9(7) . . ?
C86 C70 C71 120.9(7) . . ?
C86 C70 C69 123.2(7) . . ?
C71 C70 C69 115.8(7) . . ?
N10 C71 C70 122.1(6) . . ?
N10 C71 C72 109.2(6) . . ?
C70 C71 C72 128.5(7) . . ?
C73 C72 C71 108.1(6) . . ?
C73 C72 Cl4 125.3(5) . . ?
C71 C72 Cl4 126.2(6) . . ?
C72 C73 C74 106.3(6) . . ?
C72 C73 H17 126.9 . . ?
C74 C73 H17 126.9 . . ?
C75 C74 N10 124.2(6) . . ?
C75 C74 C73 125.9(6) . . ?
N10 C74 C73 109.3(6) . . ?
C74 C75 C76 122.7(6) . . ?
C74 C75 C89 116.8(6) . . ?
C76 C75 C89 119.0(7) . . ?
N11 C76 C75 123.4(7) . . ?
N11 C76 C77 109.7(6) . . ?
C75 C76 C77 126.5(6) . . ?
C78 C77 C76 106.8(6) . . ?
C78 C77 H18 126.6 . . ?
C76 C77 H18 126.6 . . ?
C77 C78 C79 107.3(7) . . ?
C77 C78 H19 126.4 . . ?
C79 C78 H19 126.4 . . ?
N11 C79 C80 124.9(7) . . ?
N11 C79 C78 109.9(6) . . ?
C80 C79 C78 124.8(7) . . ?
C81 C80 C79 121.2(7) . . ?
C81 C80 C103 120.9(6) . . ?
C79 C80 C103 117.8(7) . . ?
C80 C81 N12 122.1(6) . . ?
C80 C81 C82 128.3(7) . . ?
N12 C81 C82 109.4(7) . . ?
C83 C82 C81 107.8(7) . . ?
C83 C82 H20 126.1 . . ?
C81 C82 H20 126.1 . . ?
C82 C83 C84 107.0(6) . . ?
C82 C83 H21 126.5 . . ?
C84 C83 H21 126.5 . . ?
N12 C84 C85 125.0(7) . . ?
N12 C84 C83 110.8(7) . . ?
C85 C84 C83 123.8(7) . . ?
C84 C85 C66 121.5(7) . . ?
C84 C85 C117 117.9(7) . . ?
C66 C85 C117 120.2(7) . . ?
C70 C86 C88 123.0(7) . . ?
C70 C86 C87 121.5(7) . . ?
C88 C86 C87 114.7(7) . . ?
N7 C87 C86 176.1(8) . . ?
N8 C88 C86 173.4(9) . . ?
C69 N9 C66 105.7(6) . . ?
C69 N9 Ni2 127.6(5) . . ?
C66 N9 Ni2 126.2(5) . . ?
C71 N10 C74 106.9(5) . . ?
C71 N10 Ni2 127.0(5) . . ?
C74 N10 Ni2 126.1(5) . . ?
C79 N11 C76 106.2(6) . . ?
C79 N11 Ni2 125.6(4) . . ?
C76 N11 Ni2 128.0(5) . . ?
C84 N12 C81 105.0(6) . . ?
C84 N12 Ni2 127.7(5) . . ?
C81 N12 Ni2 126.9(5) . . ?
N12 Ni2 N11 89.7(2) . . ?
N12 Ni2 N10 177.5(3) . . ?
N11 Ni2 N10 90.2(2) . . ?
N12 Ni2 N9 90.3(3) . . ?
N11 Ni2 N9 177.1(2) . . ?
N10 Ni2 N9 89.6(2) . . ?
C90 C89 C94 119.8(6) . . ?
C90 C89 C75 119.7(6) . . ?
C94 C89 C75 120.4(6) . . ?
C91 C90 C89 121.3(7) . . ?
C91 C90 H22 119.4 . . ?
C89 C90 H22 119.4 . . ?
C90 C91 C92 116.7(7) . . ?
C90 C91 C95 121.1(7) . . ?
C92 C91 C95 122.1(6) . . ?
C93 C92 C91 124.1(6) . . ?
C93 C92 H23 118.0 . . ?
C91 C92 H23 118.0 . . ?
C92 C93 C94 117.5(7) . . ?
C92 C93 C99 121.8(6) . . ?
C94 C93 C99 120.6(7) . . ?
C93 C94 C89 120.7(7) . . ?
C93 C94 H24 119.7 . . ?
C89 C94 H24 119.7 . . ?
C96 C95 C98 108.8(8) . . ?
C96 C95 C91 114.0(7) . . ?
C98 C95 C91 107.4(7) . . ?
C96 C95 C97 110.2(8) . . ?
C98 C95 C97 108.0(8) . . ?
C91 C95 C97 108.2(7) . . ?
C95 C96 H31 109.5 . . ?
C95 C96 H32 109.5 . . ?
H31 C96 H32 109.5 . . ?
C95 C96 H33 109.5 . . ?
H31 C96 H33 109.5 . . ?
H32 C96 H33 109.5 . . ?
C95 C97 H34 109.5 . . ?
C95 C97 H35 109.5 . . ?
H34 C97 H35 109.5 . . ?
C95 C97 H36 109.5 . . ?
H34 C97 H36 109.5 . . ?
H35 C97 H36 109.5 . . ?
C95 C98 H37 109.5 . . ?
C95 C98 H38 109.5 . . ?
H37 C98 H38 109.5 . . ?
C95 C98 H39 109.5 . . ?
H37 C98 H39 109.5 . . ?
H38 C98 H39 109.5 . . ?
C102 C99 C100 108.7(6) . . ?
C102 C99 C93 112.8(6) . . ?
C100 C99 C93 112.5(6) . . ?
C102 C99 C101 108.0(7) . . ?
C100 C99 C101 106.2(7) . . ?
C93 C99 C101 108.4(7) . . ?
C99 C100 H40 109.5 . . ?
C99 C100 H41 109.5 . . ?
H40 C100 H41 109.5 . . ?
C99 C100 H42 109.5 . . ?
H40 C100 H42 109.5 . . ?
H41 C100 H42 109.5 . . ?
C99 C101 H43 109.5 . . ?
C99 C101 H44 109.5 . . ?
H43 C101 H44 109.5 . . ?
C99 C101 H45 109.5 . . ?
H43 C101 H45 109.5 . . ?
H44 C101 H45 109.5 . . ?
C99 C102 H46 109.5 . . ?
C99 C102 H47 109.5 . . ?
H46 C102 H47 109.5 . . ?
C99 C102 H48 109.5 . . ?
H46 C102 H48 109.5 . . ?
H47 C102 H48 109.5 . . ?
C108 C103 C104 120.3(7) . . ?
C108 C103 C80 116.0(6) . . ?
C104 C103 C80 123.6(7) . . ?
C105 C104 C103 120.3(8) . . ?
C105 C104 H25 119.8 . . ?
C103 C104 H25 119.8 . . ?
C106 C105 C104 117.4(8) . . ?
C106 C105 C109 119.8(8) . . ?
C104 C105 C109 122.8(9) . . ?
C105 C106 C107 123.9(8) . . ?
C105 C106 H26 118.0 . . ?
C107 C106 H26 118.0 . . ?
C108 C107 C106 116.8(8) . . ?
C108 C107 C113 120.6(8) . . ?
C106 C107 C113 122.6(8) . . ?
C103 C108 C107 121.2(7) . . ?
C103 C108 H27 119.4 . . ?
C107 C108 H27 119.4 . . ?
C111 C109 C110 107.1(11) . . ?
C111 C109 C112 108.2(12) . . ?
C110 C109 C112 112.8(13) . . ?
C111 C109 C105 112.1(8) . . ?
C110 C109 C105 110.8(9) . . ?
C112 C109 C105 105.9(10) . . ?
C109 C110 H49 109.5 . . ?
C109 C110 H50 109.5 . . ?
H49 C110 H50 109.5 . . ?
C109 C110 H51 109.5 . . ?
H49 C110 H51 109.5 . . ?
H50 C110 H51 109.5 . . ?
C109 C111 H52 109.5 . . ?
C109 C111 H53 109.5 . . ?
H52 C111 H53 109.5 . . ?
C109 C111 H54 109.5 . . ?
H52 C111 H54 109.5 . . ?
H53 C111 H54 109.5 . . ?
C109 C112 H55 109.5 . . ?
C109 C112 H56 109.5 . . ?
H55 C112 H56 109.5 . . ?
C109 C112 H57 109.5 . . ?
H55 C112 H57 109.5 . . ?
H56 C112 H57 109.5 . . ?
C115 C113 C114 103.6(16) . . ?
C115 C113 C116 114.8(17) . . ?
C114 C113 C116 105.1(17) . . ?
C115 C113 C107 114.9(11) . . ?
C114 C113 C107 111.1(9) . . ?
C116 C113 C107 107.0(9) . . ?
C113 C114 H58 109.5 . . ?
C113 C114 H59 109.5 . . ?
H58 C114 H59 109.5 . . ?
C113 C114 H60 109.5 . . ?
H58 C114 H60 109.5 . . ?
H59 C114 H60 109.5 . . ?
C113 C115 H61 109.5 . . ?
C113 C115 H62 109.5 . . ?
H61 C115 H62 109.5 . . ?
C113 C115 H63 109.5 . . ?
H61 C115 H63 109.5 . . ?
H62 C115 H63 109.5 . . ?
C113 C116 H64 109.5 . . ?
C113 C116 H65 109.5 . . ?
H64 C116 H65 109.5 . . ?
C113 C116 H66 109.5 . . ?
H64 C116 H66 109.5 . . ?
H65 C116 H66 109.5 . . ?
C118 C117 C122 119.3(7) . . ?
C118 C117 C85 121.6(7) . . ?
C122 C117 C85 119.0(7) . . ?
C117 C118 C119 120.3(7) . . ?
C117 C118 H28 119.9 . . ?
C119 C118 H28 119.9 . . ?
C120 C119 C118 118.1(8) . . ?
C120 C119 C127 122.4(7) . . ?
C118 C119 C127 119.4(8) . . ?
C119 C120 C121 123.6(8) . . ?
C119 C120 H29 118.2 . . ?
C121 C120 H29 118.2 . . ?
C122 C121 C120 117.8(8) . . ?
C122 C121 C123 121.6(8) . . ?
C120 C121 C123 120.5(8) . . ?
C121 C122 C117 120.8(7) . . ?
C121 C122 H30 119.6 . . ?
C117 C122 H30 119.6 . . ?
C126 C123 C124 109.4(10) . . ?
C126 C123 C121 112.6(8) . . ?
C124 C123 C121 108.8(8) . . ?
C126 C123 C125 109.8(10) . . ?
C124 C123 C125 107.6(10) . . ?
C121 C123 C125 108.6(9) . . ?
C123 C124 H103 109.5 . . ?
C123 C124 H104 109.5 . . ?
H103 C124 H104 109.5 . . ?
C123 C124 H105 109.5 . . ?
H103 C124 H105 109.5 . . ?
H104 C124 H105 109.5 . . ?
C123 C125 H106 109.5 . . ?
C123 C125 H107 109.5 . . ?
H106 C125 H107 109.5 . . ?
C123 C125 H108 109.5 . . ?
H106 C125 H108 109.5 . . ?
H107 C125 H108 109.5 . . ?
C123 C126 H109 109.5 . . ?
C123 C126 H110 109.5 . . ?
H109 C126 H110 109.5 . . ?
C123 C126 H111 109.5 . . ?
H109 C126 H111 109.5 . . ?
H110 C126 H111 109.5 . . ?
C128 C127 C129 109.9(10) . . ?
C128 C127 C119 114.8(10) . . ?
C129 C127 C119 109.3(10) . . ?
C128 C127 C130 109.1(9) . . ?
C129 C127 C130 105.6(9) . . ?
C119 C127 C130 107.6(10) . . ?
C119 C127 C137 110.4(13) . . ?
C119 C127 C135 104.8(10) . . ?
C137 C127 C135 113.6(11) . . ?
C119 C127 C136 106.3(11) . . ?
C137 C127 C136 111.5(11) . . ?
C135 C127 C136 109.8(10) . . ?
C127 C128 H119 109.5 . . ?
C127 C128 H120 109.5 . . ?
H119 C128 H120 109.5 . . ?
C127 C128 H121 109.5 . . ?
H119 C128 H121 109.5 . . ?
H120 C128 H121 109.5 . . ?
C127 C129 H122 109.5 . . ?
C127 C129 H123 109.5 . . ?
H122 C129 H123 109.5 . . ?
C127 C129 H124 109.5 . . ?
H122 C129 H124 109.5 . . ?
H123 C129 H124 109.5 . . ?
C127 C130 H125 109.5 . . ?
C127 C130 H126 109.5 . . ?
H125 C130 H126 109.5 . . ?
C127 C130 H127 109.5 . . ?
H125 C130 H127 109.5 . . ?
H126 C130 H127 109.5 . . ?
Cl5 C131 Cl6 116.0(8) . . ?
Cl5 C131 H115 108.3 . . ?
Cl6 C131 H115 108.3 . . ?
Cl5 C131 H116 108.3 . . ?
Cl6 C131 H116 108.3 . . ?
H115 C131 H116 107.4 . . ?
Cl7 C132 Cl8 115.7(7) . . ?
Cl7 C132 H117 108.3 . . ?
Cl8 C132 H117 108.3 . . ?
Cl7 C132 H118 108.3 . . ?
Cl8 C132 H118 108.3 . . ?
H117 C132 H118 107.4 . . ?
Cl10 C133 Cl9 111.2(15) . . ?
Cl11 C138 Cl12 111.5(17) . . ?
C127 C136 H128 109.5 . . ?
C127 C136 H129 109.5 . . ?
H128 C136 H129 109.5 . . ?
C127 C136 H130 109.5 . . ?
H128 C136 H130 109.5 . . ?
H129 C136 H130 109.5 . . ?
C127 C137 H131 109.5 . . ?
C127 C137 H132 109.5 . . ?
H131 C137 H132 109.5 . . ?
C127 C137 H133 109.5 . . ?
H131 C137 H133 109.5 . . ?
H132 C137 H133 109.5 . . ?
C127 C135 H134 109.5 . . ?
C127 C135 H135 109.5 . . ?
H134 C135 H135 109.5 . . ?
C127 C135 H136 109.5 . . ?
H134 C135 H136 109.5 . . ?
H135 C135 H136 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
C20 C1 C2 C3 169.1(8) . . . . ?
N3 C1 C2 C3 -3.1(9) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C1 C2 C3 Cl1 174.8(6) . . . . ?
C2 C3 C4 N3 3.4(9) . . . . ?
Cl1 C3 C4 N3 -171.4(6) . . . . ?
C2 C3 C4 C5 177.2(8) . . . . ?
Cl1 C3 C4 C5 2.4(12) . . . . ?
N3 C4 C5 C21 -138.6(8) . . . . ?
C3 C4 C5 C21 48.2(12) . . . . ?
N3 C4 C5 C6 40.0(10) . . . . ?
C3 C4 C5 C6 -133.2(8) . . . . ?
C21 C5 C6 N4 136.1(8) . . . . ?
C4 C5 C6 N4 -42.5(10) . . . . ?
C21 C5 C6 C7 -48.7(12) . . . . ?
C4 C5 C6 C7 132.7(8) . . . . ?
N4 C6 C7 C8 -2.8(8) . . . . ?
C5 C6 C7 C8 -178.4(7) . . . . ?
N4 C6 C7 Cl2 172.1(5) . . . . ?
C5 C6 C7 Cl2 -3.5(11) . . . . ?
C6 C7 C8 C9 0.0(8) . . . . ?
Cl2 C7 C8 C9 -174.9(6) . . . . ?
C7 C8 C9 N4 2.8(8) . . . . ?
C7 C8 C9 C10 -167.1(7) . . . . ?
N4 C9 C10 C11 -2.0(10) . . . . ?
C8 C9 C10 C11 167.0(7) . . . . ?
N4 C9 C10 C24 -176.5(6) . . . . ?
C8 C9 C10 C24 -7.5(11) . . . . ?
C9 C10 C11 N5 12.0(10) . . . . ?
C24 C10 C11 N5 -173.3(6) . . . . ?
C9 C10 C11 C12 -157.1(7) . . . . ?
C24 C10 C11 C12 17.6(10) . . . . ?
N5 C11 C12 C13 -2.1(8) . . . . ?
C10 C11 C12 C13 168.4(7) . . . . ?
C11 C12 C13 C14 3.7(8) . . . . ?
C12 C13 C14 N5 -4.2(8) . . . . ?
C12 C13 C14 C15 170.0(7) . . . . ?
N5 C14 C15 C16 12.5(11) . . . . ?
C13 C14 C15 C16 -160.8(7) . . . . ?
N5 C14 C15 C38 -168.6(6) . . . . ?
C13 C14 C15 C38 18.2(11) . . . . ?
C14 C15 C16 N6 -15.1(11) . . . . ?
C38 C15 C16 N6 165.9(7) . . . . ?
C14 C15 C16 C17 158.3(7) . . . . ?
C38 C15 C16 C17 -20.7(11) . . . . ?
N6 C16 C17 C18 1.6(9) . . . . ?
C15 C16 C17 C18 -172.7(7) . . . . ?
C16 C17 C18 C19 -3.3(9) . . . . ?
C17 C18 C19 N6 4.0(8) . . . . ?
C17 C18 C19 C20 -167.5(7) . . . . ?
N3 C1 C20 C19 3.7(12) . . . . ?
C2 C1 C20 C19 -167.3(7) . . . . ?
N3 C1 C20 C52 173.4(7) . . . . ?
C2 C1 C20 C52 2.3(12) . . . . ?
N6 C19 C20 C1 -9.0(12) . . . . ?
C18 C19 C20 C1 161.3(7) . . . . ?
N6 C19 C20 C52 -178.4(6) . . . . ?
C18 C19 C20 C52 -8.1(11) . . . . ?
C4 C5 C21 C23 10.4(12) . . . . ?
C6 C5 C21 C23 -168.1(7) . . . . ?
C4 C5 C21 C22 -179.0(7) . . . . ?
C6 C5 C21 C22 2.5(12) . . . . ?
C3 C4 N3 C1 -5.2(9) . . . . ?
C5 C4 N3 C1 -179.5(7) . . . . ?
C3 C4 N3 Ni1 170.8(5) . . . . ?
C5 C4 N3 Ni1 -3.5(11) . . . . ?
C20 C1 N3 C4 -167.2(7) . . . . ?
C2 C1 N3 C4 5.1(8) . . . . ?
C20 C1 N3 Ni1 16.8(11) . . . . ?
C2 C1 N3 Ni1 -170.9(5) . . . . ?
C7 C6 N4 C9 4.3(7) . . . . ?
C5 C6 N4 C9 -179.6(6) . . . . ?
C7 C6 N4 Ni1 -167.4(5) . . . . ?
C5 C6 N4 Ni1 8.7(9) . . . . ?
C8 C9 N4 C6 -4.4(7) . . . . ?
C10 C9 N4 C6 166.1(6) . . . . ?
C8 C9 N4 Ni1 167.4(5) . . . . ?
C10 C9 N4 Ni1 -22.1(9) . . . . ?
C15 C14 N5 C11 -171.3(7) . . . . ?
C13 C14 N5 C11 2.9(7) . . . . ?
C15 C14 N5 Ni1 14.9(10) . . . . ?
C13 C14 N5 Ni1 -170.9(4) . . . . ?
C10 C11 N5 C14 -171.0(6) . . . . ?
C12 C11 N5 C14 -0.6(7) . . . . ?
C10 C11 N5 Ni1 2.7(10) . . . . ?
C12 C11 N5 Ni1 173.1(5) . . . . ?
C15 C16 N6 C19 175.2(7) . . . . ?
C17 C16 N6 C19 0.9(8) . . . . ?
C15 C16 N6 Ni1 -9.8(10) . . . . ?
C17 C16 N6 Ni1 176.0(5) . . . . ?
C20 C19 N6 C16 168.6(7) . . . . ?
C18 C19 N6 C16 -3.0(8) . . . . ?
C20 C19 N6 Ni1 -6.4(10) . . . . ?
C18 C19 N6 Ni1 -178.0(5) . . . . ?
C14 N5 Ni1 N6 -28.8(5) . . . . ?
C11 N5 Ni1 N6 158.8(6) . . . . ?
C14 N5 Ni1 N4 154.6(5) . . . . ?
C11 N5 Ni1 N4 -17.9(6) . . . . ?
C16 N6 Ni1 N5 26.3(6) . . . . ?
C19 N6 Ni1 N5 -159.6(6) . . . . ?
C16 N6 Ni1 N3 -155.6(6) . . . . ?
C19 N6 Ni1 N3 18.5(6) . . . . ?
C11 C10 C24 C29 73.0(10) . . . . ?
C9 C10 C24 C29 -112.1(9) . . . . ?
C11 C10 C24 C25 -107.0(10) . . . . ?
C9 C10 C24 C25 67.9(11) . . . . ?
C29 C24 C25 C26 -1.6(15) . . . . ?
C10 C24 C25 C26 178.3(9) . . . . ?
C24 C25 C26 C27 -0.5(15) . . . . ?
C24 C25 C26 C30 178.0(10) . . . . ?
C25 C26 C27 C28 1.9(16) . . . . ?
C30 C26 C27 C28 -176.6(10) . . . . ?
C26 C27 C28 C29 -1.1(15) . . . . ?
C26 C27 C28 C34 177.6(10) . . . . ?
C25 C24 C29 C28 2.5(15) . . . . ?
C10 C24 C29 C28 -177.4(9) . . . . ?
C27 C28 C29 C24 -1.2(15) . . . . ?
C34 C28 C29 C24 -179.9(9) . . . . ?
C27 C26 C30 C31 172.4(11) . . . . ?
C25 C26 C30 C31 -6.1(17) . . . . ?
C27 C26 C30 C33 -59.0(14) . . . . ?
C25 C26 C30 C33 122.5(11) . . . . ?
C27 C26 C30 C32 52.9(13) . . . . ?
C25 C26 C30 C32 -125.6(11) . . . . ?
C29 C28 C34 C35 122.4(11) . . . . ?
C27 C28 C34 C35 -56.2(13) . . . . ?
C29 C28 C34 C36 -116.1(11) . . . . ?
C27 C28 C34 C36 65.3(12) . . . . ?
C29 C28 C34 C37 3.5(14) . . . . ?
C27 C28 C34 C37 -175.2(9) . . . . ?
C14 C15 C38 C39 -58.5(10) . . . . ?
C16 C15 C38 C39 120.5(8) . . . . ?
C14 C15 C38 C43 120.0(8) . . . . ?
C16 C15 C38 C43 -61.1(9) . . . . ?
C43 C38 C39 C40 -2.0(11) . . . . ?
C15 C38 C39 C40 176.5(7) . . . . ?
C38 C39 C40 C41 -0.8(12) . . . . ?
C38 C39 C40 C44 -175.2(8) . . . . ?
C39 C40 C41 C42 3.2(12) . . . . ?
C44 C40 C41 C42 177.9(8) . . . . ?
C40 C41 C42 C43 -2.8(13) . . . . ?
C40 C41 C42 C48 176.9(9) . . . . ?
C41 C42 C43 C38 -0.1(12) . . . . ?
C48 C42 C43 C38 -179.8(8) . . . . ?
C39 C38 C43 C42 2.4(11) . . . . ?
C15 C38 C43 C42 -176.1(7) . . . . ?
C39 C40 C44 C46 91.1(16) . . . . ?
C41 C40 C44 C46 -83.2(16) . . . . ?
C39 C40 C44 C47 -143.1(10) . . . . ?
C41 C40 C44 C47 42.6(13) . . . . ?
C39 C40 C44 C45 -27.7(14) . . . . ?
C41 C40 C44 C45 158.0(10) . . . . ?
C41 C42 C48 C51 61.9(14) . . . . ?
C43 C42 C48 C51 -118.4(12) . . . . ?
C41 C42 C48 C49 -174.5(11) . . . . ?
C43 C42 C48 C49 5.2(15) . . . . ?
C41 C42 C48 C50 -56.0(13) . . . . ?
C43 C42 C48 C50 123.7(12) . . . . ?
C1 C20 C52 C53 -68.2(10) . . . . ?
C19 C20 C52 C53 101.6(9) . . . . ?
C1 C20 C52 C57 108.8(9) . . . . ?
C19 C20 C52 C57 -81.4(10) . . . . ?
C57 C52 C53 C54 1.1(12) . . . . ?
C20 C52 C53 C54 178.1(7) . . . . ?
C52 C53 C54 C55 -2.1(12) . . . . ?
C52 C53 C54 C58 -179.1(8) . . . . ?
C53 C54 C55 C56 -0.1(12) . . . . ?
C58 C54 C55 C56 176.9(8) . . . . ?
C54 C55 C56 C57 3.2(12) . . . . ?
C54 C55 C56 C62 -176.3(8) . . . . ?
C53 C52 C57 C56 2.2(12) . . . . ?
C20 C52 C57 C56 -174.8(7) . . . . ?
C55 C56 C57 C52 -4.2(12) . . . . ?
C62 C56 C57 C52 175.3(7) . . . . ?
C55 C54 C58 C61 -44.8(12) . . . . ?
C53 C54 C58 C61 132.1(9) . . . . ?
C55 C54 C58 C59 -164.0(9) . . . . ?
C53 C54 C58 C59 12.8(13) . . . . ?
C55 C54 C58 C60 75.6(10) . . . . ?
C53 C54 C58 C60 -107.5(10) . . . . ?
C55 C56 C62 C65 142.9(8) . . . . ?
C57 C56 C62 C65 -36.5(10) . . . . ?
C55 C56 C62 C63 23.6(11) . . . . ?
C57 C56 C62 C63 -155.8(8) . . . . ?
C55 C56 C62 C64 -94.3(9) . . . . ?
C57 C56 C62 C64 86.2(10) . . . . ?
N9 C66 C67 C68 5.4(8) . . . . ?
C85 C66 C67 C68 -167.2(7) . . . . ?
C66 C67 C68 C69 -3.0(8) . . . . ?
C66 C67 C68 Cl3 -175.3(5) . . . . ?
C67 C68 C69 N9 -0.3(8) . . . . ?
Cl3 C68 C69 N9 171.8(5) . . . . ?
C67 C68 C69 C70 -177.4(7) . . . . ?
Cl3 C68 C69 C70 -5.3(11) . . . . ?
N9 C69 C70 C86 136.1(7) . . . . ?
C68 C69 C70 C86 -47.0(11) . . . . ?
N9 C69 C70 C71 -43.9(9) . . . . ?
C68 C69 C70 C71 133.0(8) . . . . ?
C86 C70 C71 N10 -139.4(7) . . . . ?
C69 C70 C71 N10 40.6(10) . . . . ?
C86 C70 C71 C72 46.0(12) . . . . ?
C69 C70 C71 C72 -134.1(8) . . . . ?
N10 C71 C72 C73 1.6(9) . . . . ?
C70 C71 C72 C73 176.9(7) . . . . ?
N10 C71 C72 Cl4 -171.3(6) . . . . ?
C70 C71 C72 Cl4 3.9(12) . . . . ?
C71 C72 C73 C74 1.3(8) . . . . ?
Cl4 C72 C73 C74 174.3(6) . . . . ?
C72 C73 C74 C75 168.3(7) . . . . ?
C72 C73 C74 N10 -3.7(8) . . . . ?
N10 C74 C75 C76 6.5(12) . . . . ?
C73 C74 C75 C76 -164.4(7) . . . . ?
N10 C74 C75 C89 172.2(7) . . . . ?
C73 C74 C75 C89 1.3(11) . . . . ?
C74 C75 C76 N11 -11.9(11) . . . . ?
C89 C75 C76 N11 -177.3(6) . . . . ?
C74 C75 C76 C77 159.4(7) . . . . ?
C89 C75 C76 C77 -6.1(11) . . . . ?
N11 C76 C77 C78 3.3(9) . . . . ?
C75 C76 C77 C78 -169.0(7) . . . . ?
C76 C77 C78 C79 -2.6(8) . . . . ?
C77 C78 C79 N11 1.1(8) . . . . ?
C77 C78 C79 C80 -172.3(7) . . . . ?
N11 C79 C80 C81 -16.8(11) . . . . ?
C78 C79 C80 C81 155.6(7) . . . . ?
N11 C79 C80 C103 164.9(6) . . . . ?
C78 C79 C80 C103 -22.7(10) . . . . ?
C79 C80 C81 N12 15.1(11) . . . . ?
C103 C80 C81 N12 -166.7(6) . . . . ?
C79 C80 C81 C82 -159.1(7) . . . . ?
C103 C80 C81 C82 19.1(12) . . . . ?
C80 C81 C82 C83 171.6(7) . . . . ?
N12 C81 C82 C83 -3.2(8) . . . . ?
C81 C82 C83 C84 3.5(8) . . . . ?
C82 C83 C84 N12 -2.7(8) . . . . ?
C82 C83 C84 C85 169.9(7) . . . . ?
N12 C84 C85 C66 13.9(11) . . . . ?
C83 C84 C85 C66 -157.8(7) . . . . ?
N12 C84 C85 C117 -173.1(6) . . . . ?
C83 C84 C85 C117 15.3(10) . . . . ?
N9 C66 C85 C84 -3.2(11) . . . . ?
C67 C66 C85 C84 168.4(7) . . . . ?
N9 C66 C85 C117 -176.2(6) . . . . ?
C67 C66 C85 C117 -4.5(11) . . . . ?
C71 C70 C86 C88 -178.7(7) . . . . ?
C69 C70 C86 C88 1.3(11) . . . . ?
C71 C70 C86 C87 11.6(10) . . . . ?
C69 C70 C86 C87 -168.4(7) . . . . ?
C68 C69 N9 C66 3.6(7) . . . . ?
C70 C69 N9 C66 -179.0(6) . . . . ?
C68 C69 N9 Ni2 -167.7(5) . . . . ?
C70 C69 N9 Ni2 9.7(9) . . . . ?
C85 C66 N9 C69 167.3(6) . . . . ?
C67 C66 N9 C69 -5.5(7) . . . . ?
C85 C66 N9 Ni2 -21.3(9) . . . . ?
C67 C66 N9 Ni2 165.9(5) . . . . ?
C70 C71 N10 C74 -179.5(7) . . . . ?
C72 C71 N10 C74 -3.9(8) . . . . ?
C70 C71 N10 Ni2 -2.8(10) . . . . ?
C72 C71 N10 Ni2 172.8(5) . . . . ?
C75 C74 N10 C71 -167.5(7) . . . . ?
C73 C74 N10 C71 4.7(8) . . . . ?
C75 C74 N10 Ni2 15.8(10) . . . . ?
C73 C74 N10 Ni2 -172.0(5) . . . . ?
C80 C79 N11 C76 174.3(7) . . . . ?
C78 C79 N11 C76 0.9(8) . . . . ?
C80 C79 N11 Ni2 -10.1(10) . . . . ?
C78 C79 N11 Ni2 176.6(5) . . . . ?
C75 C76 N11 C79 170.0(7) . . . . ?
C77 C76 N11 C79 -2.5(8) . . . . ?
C75 C76 N11 Ni2 -5.5(10) . . . . ?
C77 C76 N11 Ni2 -178.1(5) . . . . ?
C85 C84 N12 C81 -171.8(7) . . . . ?
C83 C84 N12 C81 0.7(8) . . . . ?
C85 C84 N12 Ni2 1.0(10) . . . . ?
C83 C84 N12 Ni2 173.6(5) . . . . ?
C80 C81 N12 C84 -173.8(7) . . . . ?
C82 C81 N12 C84 1.4(7) . . . . ?
C80 C81 N12 Ni2 13.3(10) . . . . ?
C82 C81 N12 Ni2 -171.5(5) . . . . ?
C84 N12 Ni2 N11 159.8(6) . . . . ?
C81 N12 Ni2 N11 -28.9(6) . . . . ?
C84 N12 Ni2 N9 -17.2(6) . . . . ?
C81 N12 Ni2 N9 154.1(6) . . . . ?
C74 C75 C89 C90 -65.2(9) . . . . ?
C76 C75 C89 C90 101.1(9) . . . . ?
C74 C75 C89 C94 110.3(8) . . . . ?
C76 C75 C89 C94 -83.4(9) . . . . ?
C94 C89 C90 C91 1.2(12) . . . . ?
C75 C89 C90 C91 176.7(7) . . . . ?
C89 C90 C91 C92 -1.0(12) . . . . ?
C89 C90 C91 C95 -177.5(7) . . . . ?
C90 C91 C92 C93 -0.5(12) . . . . ?
C95 C91 C92 C93 176.0(8) . . . . ?
C91 C92 C93 C94 1.8(12) . . . . ?
C91 C92 C93 C99 -174.5(7) . . . . ?
C92 C93 C94 C89 -1.6(11) . . . . ?
C99 C93 C94 C89 174.8(7) . . . . ?
C90 C89 C94 C93 0.2(11) . . . . ?
C75 C89 C94 C93 -175.3(7) . . . . ?
C90 C91 C95 C96 8.0(12) . . . . ?
C92 C91 C95 C96 -168.4(8) . . . . ?
C90 C91 C95 C98 -112.7(9) . . . . ?
C92 C91 C95 C98 70.9(10) . . . . ?
C90 C91 C95 C97 130.9(8) . . . . ?
C92 C91 C95 C97 -45.4(11) . . . . ?
C92 C93 C99 C102 142.8(8) . . . . ?
C94 C93 C99 C102 -33.4(10) . . . . ?
C92 C93 C99 C100 19.5(11) . . . . ?
C94 C93 C99 C100 -156.7(7) . . . . ?
C92 C93 C99 C101 -97.6(9) . . . . ?
C94 C93 C99 C101 86.2(9) . . . . ?
C81 C80 C103 C108 120.1(8) . . . . ?
C79 C80 C103 C108 -61.6(9) . . . . ?
C81 C80 C103 C104 -56.2(10) . . . . ?
C79 C80 C103 C104 122.1(8) . . . . ?
C108 C103 C104 C105 -1.5(12) . . . . ?
C80 C103 C104 C105 174.7(7) . . . . ?
C103 C104 C105 C106 0.4(12) . . . . ?
C103 C104 C105 C109 -180.0(8) . . . . ?
C104 C105 C106 C107 0.5(14) . . . . ?
C109 C105 C106 C107 -179.1(9) . . . . ?
C105 C106 C107 C108 -0.3(13) . . . . ?
C105 C106 C107 C113 179.6(9) . . . . ?
C104 C103 C108 C107 1.7(12) . . . . ?
C80 C103 C108 C107 -174.8(7) . . . . ?
C106 C107 C108 C103 -0.8(12) . . . . ?
C113 C107 C108 C103 179.3(8) . . . . ?
C106 C105 C109 C111 43.9(14) . . . . ?
C104 C105 C109 C111 -135.7(11) . . . . ?
C106 C105 C109 C110 163.5(12) . . . . ?
C104 C105 C109 C110 -16.1(15) . . . . ?
C106 C105 C109 C112 -73.9(14) . . . . ?
C104 C105 C109 C112 106.5(14) . . . . ?
C108 C107 C113 C115 149.3(16) . . . . ?
C106 C107 C113 C115 -30.7(19) . . . . ?
C108 C107 C113 C114 32.1(18) . . . . ?
C106 C107 C113 C114 -147.9(16) . . . . ?
C108 C107 C113 C116 -82.1(16) . . . . ?
C106 C107 C113 C116 98.0(17) . . . . ?
C84 C85 C117 C118 -106.0(9) . . . . ?
C66 C85 C117 C118 67.2(10) . . . . ?
C84 C85 C117 C122 70.0(9) . . . . ?
C66 C85 C117 C122 -116.8(8) . . . . ?
C122 C117 C118 C119 -0.5(13) . . . . ?
C85 C117 C118 C119 175.5(8) . . . . ?
C117 C118 C119 C120 0.4(13) . . . . ?
C117 C118 C119 C127 -177.6(8) . . . . ?
C118 C119 C120 C121 0.7(14) . . . . ?
C127 C119 C120 C121 178.6(8) . . . . ?
C119 C120 C121 C122 -1.6(14) . . . . ?
C119 C120 C121 C123 175.0(9) . . . . ?
C120 C121 C122 C117 1.4(13) . . . . ?
C123 C121 C122 C117 -175.1(8) . . . . ?
C118 C117 C122 C121 -0.4(13) . . . . ?
C85 C117 C122 C121 -176.5(8) . . . . ?
C122 C121 C123 C126 -7.2(14) . . . . ?
C120 C121 C123 C126 176.4(10) . . . . ?
C122 C121 C123 C124 114.2(11) . . . . ?
C120 C121 C123 C124 -62.2(13) . . . . ?
C122 C121 C123 C125 -129.0(10) . . . . ?
C120 C121 C123 C125 54.6(12) . . . . ?
C120 C119 C127 C128 -177.5(12) . . . . ?
C118 C119 C127 C128 0.4(14) . . . . ?
C120 C119 C127 C129 58.5(13) . . . . ?
C118 C119 C127 C129 -123.6(11) . . . . ?
C120 C119 C127 C130 -55.7(13) . . . . ?
C118 C119 C127 C130 122.1(11) . . . . ?
C120 C119 C127 C137 2.5(14) . . . . ?
C118 C119 C127 C137 -179.6(12) . . . . ?
C120 C119 C127 C135 -120.2(13) . . . . ?
C118 C119 C127 C135 57.7(13) . . . . ?
C120 C119 C127 C136 123.5(12) . . . . ?
C118 C119 C127 C136 -58.6(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
C2 H1 Cl1 0.95 2.92 3.808(6) 157.0 2_776
C73 H17 Cl4 0.95 2.96 3.854(6) 158.0 2_667
C132 H117 N6 0.99 2.69 3.675(13) 170.9 .
C2 H1 Cl1 0.95 2.92 3.808(6) 157.0 2_776
C73 H17 Cl4 0.95 2.96 3.854(6) 158.0 2_667
C132 H117 N1 0.99 2.67 3.157(14) 110.2 2_676

_refine_diff_density_max         4.197
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_180828adi
_database_code_depnum_ccdc_archive 'CCDC 1900740'
loop_
_audit_author_name
_audit_author_address
'D. Shimizu'
;Kyoto University
Japan
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H100 I2 N12 Ni2'
_chemical_formula_sum            'C110 H100 I2 N12 Ni2'
_chemical_formula_weight         1961.2

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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                   16.4887(2)
_cell_length_b                   17.6517(2)
_cell_length_c                   18.6605(2)
_cell_angle_alpha                82.3860(10)
_cell_angle_beta                 73.3520(10)
_cell_angle_gamma                69.5290(10)
_cell_volume                     4871.78(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2166
_cell_measurement_theta_min      28.1
_cell_measurement_theta_max      72.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            58669
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         62.996
_diffrn_reflns_theta_full        62.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             15394
_reflns_number_gt                11598
_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)+(0.1101P)²+8.9933P] 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         15394
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.054
_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
I1 I 0.82556(3) 0.30687(2) 0.58360(3) 0.07198(18) Uani 1 1 d . . . . .
I2 I 0.40246(4) 0.57910(3) 0.54430(3) 0.0858(2) Uani 1 1 d . . . . .
Ni1 Ni 0.64707(6) 0.66649(5) 0.63667(5) 0.0430(2) Uani 1 1 d . . . . .
Ni2 Ni 0.14821(7) 0.64336(6) 0.85501(6) 0.0575(3) Uani 1 1 d . . . . .
N1 N 0.5891(3) 0.6084(2) 0.7209(3) 0.0433(10) Uani 1 1 d . . . . .
N2 N 0.7145(3) 0.5668(3) 0.5858(3) 0.0468(11) Uani 1 1 d . . . . .
N3 N 0.5853(3) 0.7660(3) 0.6890(3) 0.0463(11) Uani 1 1 d . . . . .
N4 N 0.7001(3) 0.7250(3) 0.5516(3) 0.0458(11) Uani 1 1 d . . . . .
N9 N 0.2483(3) 0.5479(3) 0.8645(3) 0.0522(12) Uani 1 1 d . . . . .
N10 N 0.1939(3) 0.6417(3) 0.7485(3) 0.0563(13) Uani 1 1 d . . . . .
N11 N 0.1032(3) 0.6458(3) 0.9613(3) 0.0610(14) Uani 1 1 d . . . . .
N5 N 0.4992(4) 0.4230(3) 0.9807(3) 0.0605(14) Uani 1 1 d . . . . .
C52 C 0.6080(4) 0.5257(3) 0.7316(3) 0.0427(12) Uani 1 1 d . . . . .
N6 N 0.5317(4) 0.3780(3) 0.6644(3) 0.0631(14) Uani 1 1 d . . . . .
N7 N 0.7060(4) 0.3090(3) 0.8061(3) 0.0587(13) Uani 1 1 d . . . . .
C55 C 0.5206(4) 0.6403(3) 0.7822(3) 0.0449(13) Uani 1 1 d . . . . .
N8 N 0.5029(4) 0.2435(3) 0.8651(3) 0.0653(15) Uani 1 1 d . . . . .
C57 C 0.6536(4) 0.8589(3) 0.6030(3) 0.0489(14) Uani 1 1 d . . . . .
C58 C 0.5495(4) 0.5070(3) 0.8001(3) 0.0440(13) Uani 1 1 d . . . . .
C59 C 0.4953(4) 0.5784(3) 0.8311(3) 0.0466(13) Uani 1 1 d . . . . .
H1 H 0.4493 0.5858 0.8766 0.056 Uiso 1 1 calc R U . . .
C60 C 0.6966(4) 0.8051(3) 0.5459(3) 0.0487(14) Uani 1 1 d . . . . .
N12 N 0.0481(4) 0.7370(3) 0.8443(4) 0.0684(16) Uani 1 1 d . . . . .
C62 C 0.5170(4) 0.7800(3) 0.7553(3) 0.0486(14) Uani 1 1 d . . . . .
C63 C 0.5211(4) 0.4257(3) 0.9168(4) 0.0498(14) Uani 1 1 d . . . . .
C64 C 0.6629(4) 0.9417(3) 0.5938(3) 0.0502(15) Uani 1 1 d . . . . .
C65 C 0.6394(4) 0.3601(3) 0.8174(3) 0.0468(13) Uani 1 1 d . . . . .
C66 C 0.5494(4) 0.4237(3) 0.8347(3) 0.0472(13) Uani 1 1 d . . . . .
C67 C 0.8278(4) 0.5921(3) 0.3822(3) 0.0524(15) Uani 1 1 d . . . . .
C68 C 0.4268(4) 0.7592(3) 0.9343(3) 0.0513(15) Uani 1 1 d . . . . .
C69 C 0.5985(4) 0.8403(3) 0.6689(3) 0.0488(14) Uani 1 1 d . . . . .
C70 C 0.7007(4) 0.9638(3) 0.6399(4) 0.0540(15) Uani 1 1 d . . . . .
H2 H 0.7248 0.9250 0.6753 0.065 Uiso 1 1 calc R U . . .
C71 C 0.3454(4) 0.5450(3) 0.7380(4) 0.0540(15) Uani 1 1 d . . . . .
H3 H 0.4046 0.5256 0.7069 0.065 Uiso 1 1 calc R U . . .
C72 C 0.7234(4) 0.4895(3) 0.6163(3) 0.0486(14) Uani 1 1 d . . . . .
C73 C 0.4092(4) 0.7483(3) 0.8681(3) 0.0469(14) Uani 1 1 d . . . . .
C74 C 0.7658(4) 0.5559(3) 0.5132(3) 0.0503(14) Uani 1 1 d . . . . .
C75 C 0.7471(4) 0.6964(3) 0.4813(3) 0.0504(14) Uani 1 1 d . . . . .
C76 C 0.4841(4) 0.7225(3) 0.7988(3) 0.0486(14) Uani 1 1 d . . . . .
C77 C 0.3283(4) 0.5163(4) 0.8114(3) 0.0513(14) Uani 1 1 d . . . . .
C78 C 0.6702(4) 1.0961(4) 0.5824(4) 0.0624(18) Uani 1 1 d . . . . .
H4 H 0.6730 1.1494 0.5787 0.075 Uiso 1 1 calc R U . . .
C79 C 0.7051(5) 1.0424(3) 0.6369(4) 0.0602(17) Uani 1 1 d . . . . .
C80 C 0.5388(4) 0.8997(3) 0.7228(3) 0.0541(15) Uani 1 1 d . . . . .
H5 H 0.5359 0.9545 0.7221 0.065 Uiso 1 1 calc R U . . .
C81 C 0.3836(4) 0.4444(3) 0.8421(3) 0.0499(14) Uani 1 1 d . . . . .
C82 C 0.2802(4) 0.6004(4) 0.7081(4) 0.0550(15) Uani 1 1 d . . . . .
C83 C 0.7775(4) 0.6167(3) 0.4605(3) 0.0503(14) Uani 1 1 d . . . . .
C84 C 0.5076(4) 0.3857(4) 0.7277(4) 0.0503(14) Uani 1 1 d . . . . .
C85 C 0.4798(4) 0.3922(3) 0.8095(3) 0.0502(14) Uani 1 1 d . . . . .
C86 C 0.7407(4) 0.8252(4) 0.4721(3) 0.0560(16) Uani 1 1 d . . . . .
H6 H 0.7475 0.8763 0.4548 0.067 Uiso 1 1 calc R U . . .
C87 C 0.4918(4) 0.3079(4) 0.8407(4) 0.0528(15) Uani 1 1 d . . . . .
C88 C 0.1925(4) 0.5103(4) 0.9965(4) 0.0545(15) Uani 1 1 d . . . . .
C89 C 0.2531(4) 0.4962(4) 0.9261(3) 0.0528(14) Uani 1 1 d . . . . .
C90 C 0.6739(4) 0.4696(3) 0.6829(3) 0.0484(14) Uani 1 1 d . . . . .
H7 H 0.6852 0.4139 0.6969 0.058 Uiso 1 1 calc R U . . .
C91 C 0.6317(4) 1.0764(3) 0.5338(4) 0.0553(16) Uani 1 1 d . . . . .
C92 C 0.6277(4) 0.9973(3) 0.5403(4) 0.0550(15) Uani 1 1 d . . . . .
H8 H 0.6012 0.9815 0.5084 0.066 Uiso 1 1 calc R U . . .
C93 C 0.2048(4) 0.4432(4) 1.0557(3) 0.0543(15) Uani 1 1 d . . . . .
C94 C 0.7842(4) 0.4305(3) 0.5627(3) 0.0552(15) Uani 1 1 d . . . . .
C95 C 0.8093(5) 0.4706(3) 0.4989(4) 0.0576(16) Uani 1 1 d . . . . .
H9 H 0.8480 0.4476 0.4530 0.069 Uiso 1 1 calc R U . . .
C96 C 0.3222(4) 0.7606(3) 0.8649(4) 0.0549(15) Uani 1 1 d . . . . .
C97 C 0.3553(4) 0.7822(4) 0.9974(4) 0.0588(16) Uani 1 1 d . . . . .
H10 H 0.3666 0.7903 1.0424 0.071 Uiso 1 1 calc R U . . .
C98 C 0.4879(4) 0.8629(3) 0.7742(4) 0.0549(15) Uani 1 1 d . . . . .
H11 H 0.4409 0.8875 0.8158 0.066 Uiso 1 1 calc R U . . .
C99 C 0.1727(4) 0.3806(4) 1.0547(4) 0.0551(15) Uani 1 1 d . . . . .
C100 C 0.1264(4) 0.5841(4) 1.0136(4) 0.0591(16) Uani 1 1 d . . . . .
C101 C 0.2883(5) 0.6197(4) 0.6294(4) 0.0645(18) Uani 1 1 d . . . . .
C102 C 0.9213(4) 0.5683(4) 0.3604(4) 0.0550(15) Uani 1 1 d . . . . .
C103 C 0.5199(4) 0.7480(4) 0.9379(4) 0.0580(16) Uani 1 1 d . . . . .
H30 H 0.5618 0.7319 0.8890 0.087 Uiso 1 1 calc R U . . .
H31 H 0.5222 0.7990 0.9511 0.087 Uiso 1 1 calc R U . . .
H32 H 0.5365 0.7058 0.9758 0.087 Uiso 1 1 calc R U . . .
C104 C 0.9650(5) 0.5338(4) 0.2909(4) 0.0621(17) Uani 1 1 d . . . . .
H12 H 1.0286 0.5168 0.2752 0.075 Uiso 1 1 calc R U . . .
C105 C 0.1492(5) 0.6829(4) 0.6956(4) 0.0650(18) Uani 1 1 d . . . . .
C106 C 0.7708(5) 0.7590(4) 0.4312(4) 0.0602(17) Uani 1 1 d . . . . .
H13 H 0.8016 0.7545 0.3796 0.072 Uiso 1 1 calc R U . . .
C107 C 0.3350(4) 0.4307(4) 0.9116(3) 0.0503(14) Uani 1 1 d . . . . .
H14 H 0.3524 0.3856 0.9444 0.060 Uiso 1 1 calc R U . . .
C108 C 0.2077(5) 0.6670(4) 0.6212(4) 0.0650(18) Uani 1 1 d . . . . .
H15 H 0.1921 0.6863 0.5753 0.078 Uiso 1 1 calc R U . . .
C109 C 0.8262(5) 0.5526(4) 0.2650(4) 0.0637(17) Uani 1 1 d . . . . .
H16 H 0.7935 0.5488 0.2319 0.076 Uiso 1 1 calc R U . . .
C110 C 0.2480(4) 0.4439(5) 1.1093(4) 0.0620(17) Uani 1 1 d . . . . .
C111 C 0.7797(5) 0.5873(4) 0.3335(4) 0.0578(16) Uani 1 1 d . . . . .
C112 C 0.9178(5) 0.5236(4) 0.2434(4) 0.0642(18) Uani 1 1 d . . . . .
C113 C 0.5916(5) 1.1397(4) 0.4776(5) 0.069(2) Uani 1 1 d . . . . .
C114 C 0.2682(5) 0.7937(4) 0.9964(4) 0.0649(18) Uani 1 1 d . . . . .
C115 C 0.2526(4) 0.7831(4) 0.9308(4) 0.0650(18) Uani 1 1 d . . . . .
H17 H 0.1929 0.7911 0.9296 0.078 Uiso 1 1 calc R U . . .
C116 C 0.1869(5) 0.3160(4) 1.1076(4) 0.0668(18) Uani 1 1 d . . . . .
H120 H 0.1655 0.2726 1.1070 0.080 Uiso 1 1 calc R U . . .
C117 C 0.3019(5) 0.7533(4) 0.7929(4) 0.0677(18) Uani 1 1 d . . . . .
H33 H 0.2375 0.7641 0.8017 0.102 Uiso 1 1 calc R U . . .
H34 H 0.3204 0.7927 0.7554 0.102 Uiso 1 1 calc R U . . .
H35 H 0.3348 0.6985 0.7746 0.102 Uiso 1 1 calc R U . . .
C118 C 0.0649(5) 0.7389(4) 0.7093(5) 0.0692(19) Uani 1 1 d . . . . .
C119 C 0.0370(5) 0.7103(4) 1.0042(5) 0.072(2) Uani 1 1 d . . . . .
C120 C 0.2315(4) 0.3147(5) 1.1604(4) 0.0659(18) Uani 1 1 d . . . . .
C121 C 0.7449(6) 1.0688(4) 0.6894(5) 0.0736(19) Uani 1 1 d . U . . .
C122 C 0.1216(5) 0.3813(4) 0.9990(4) 0.0683(18) Uani 1 1 d . . . . .
H36 H 0.1045 0.3323 1.0070 0.102 Uiso 1 1 calc R U . . .
H37 H 0.0676 0.4291 1.0059 0.102 Uiso 1 1 calc R U . . .
H38 H 0.1596 0.3828 0.9481 0.102 Uiso 1 1 calc R U . . .
C123 C -0.0119(5) 0.7894(4) 0.8989(6) 0.081(2) Uani 1 1 d . . . . .
C124 C 0.2599(5) 0.3788(5) 1.1613(4) 0.072(2) Uani 1 1 d . . . . .
H121 H 0.2887 0.3790 1.1987 0.086 Uiso 1 1 calc R U . . .
C125 C -0.0164(5) 0.7786(4) 0.9746(6) 0.081(3) Uani 1 1 d . . . . .
C126 C 0.0207(5) 0.7668(4) 0.7795(6) 0.074(2) Uani 1 1 d . . . . .
C127 C 0.6783(5) 0.6159(5) 0.3556(5) 0.079(2) Uani 1 1 d . . . . .
H39 H 0.6561 0.6387 0.4054 0.118 Uiso 1 1 calc R U . . .
H40 H 0.6557 0.6574 0.3192 0.118 Uiso 1 1 calc R U . . .
H41 H 0.6574 0.5701 0.3567 0.118 Uiso 1 1 calc R U . . .
C128 C 0.0437(5) 0.8494(4) 0.6094(5) 0.082(2) Uani 1 1 d . . . . .
C129 C 0.0755(5) 0.6094(5) 1.0875(4) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.0779 0.5774 1.1325 0.087 Uiso 1 1 calc R U . . .
C131 C 0.0264(5) 0.7794(4) 0.6437(5) 0.077(2) Uani 1 1 d . . . . .
C132 C -0.0246(5) 0.7464(4) 0.6178(5) 0.073(2) Uani 1 1 d . . . . .
C133 C 0.0236(5) 0.6869(5) 1.0816(5) 0.081(2) Uani 1 1 d . . . . .
H19 H -0.0153 0.7202 1.1220 0.098 Uiso 1 1 calc R U . . .
C134 C 0.2858(6) 0.5103(6) 1.1108(5) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.3134 0.4997 1.1528 0.122 Uiso 1 1 calc R U . . .
H43 H 0.3311 0.5118 1.0638 0.122 Uiso 1 1 calc R U . . .
H44 H 0.2374 0.5626 1.1169 0.122 Uiso 1 1 calc R U . . .
C136 C -0.0584(5) 0.7849(5) 0.5568(5) 0.079(2) Uani 1 1 d . . . . .
H20 H -0.0938 0.7628 0.5394 0.095 Uiso 1 1 calc R U . . .
C137 C 0.9743(5) 0.5758(5) 0.4104(4) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.9334 0.6012 0.4567 0.115 Uiso 1 1 calc R U . . .
H46 H 1.0130 0.5220 0.4223 0.115 Uiso 1 1 calc R U . . .
H47 H 1.0114 0.6093 0.3849 0.115 Uiso 1 1 calc R U . . .
C138 C -0.0752(5) 0.8528(5) 0.8653(7) 0.097(3) Uani 1 1 d . . . . .
H21 H -0.1219 0.8974 0.8906 0.116 Uiso 1 1 calc R U . . .
C139 C 0.0103(5) 0.8846(4) 0.5479(6) 0.089(3) Uani 1 1 d . . . . .
H22 H 0.0233 0.9312 0.5233 0.106 Uiso 1 1 calc R U . . .
C140 C -0.0423(5) 0.8526(5) 0.5217(5) 0.083(2) Uani 1 1 d . . . . .
C141 C -0.0408(6) 0.6686(5) 0.6514(5) 0.082(2) Uani 1 1 d . . . . .
H48 H -0.0781 0.6555 0.6257 0.123 Uiso 1 1 calc R U . . .
H49 H 0.0166 0.6247 0.6457 0.123 Uiso 1 1 calc R U . . .
H50 H -0.0716 0.6752 0.7047 0.123 Uiso 1 1 calc R U . . .
C142 C 0.9670(6) 0.4783(5) 0.1719(4) 0.086(3) Uani 1 1 d . . . . .
H51 H 1.0318 0.4623 0.1657 0.129 Uiso 1 1 calc R U . . .
H52 H 0.9500 0.4299 0.1744 0.129 Uiso 1 1 calc R U . . .
H53 H 0.9512 0.5133 0.1292 0.129 Uiso 1 1 calc R U . . .
C143 C 0.1915(5) 0.8201(6) 1.0656(5) 0.094(3) Uani 1 1 d . . . . .
H54 H 0.2151 0.8245 1.1069 0.141 Uiso 1 1 calc R U . . .
H55 H 0.1495 0.8727 1.0552 0.141 Uiso 1 1 calc R U . . .
H56 H 0.1603 0.7800 1.0794 0.141 Uiso 1 1 calc R U . . .
C145 C 0.2494(6) 0.2420(5) 1.2147(5) 0.085(2) Uani 1 1 d . . . . .
H57 H 0.2239 0.2030 1.2052 0.128 Uiso 1 1 calc R U . . .
H58 H 0.3141 0.2164 1.2077 0.128 Uiso 1 1 calc R U . . .
H59 H 0.2215 0.2600 1.2662 0.128 Uiso 1 1 calc R U . . .
C146 C -0.0569(6) 0.8382(5) 0.7940(7) 0.092(3) Uani 1 1 d . . . . .
H23 H -0.0889 0.8689 0.7589 0.111 Uiso 1 1 calc R U . . .
C147 C 0.5748(8) 1.1025(5) 0.4183(6) 0.109(3) Uani 1 1 d . . . . .
H66 H 0.6307 1.0623 0.3927 0.163 Uiso 1 1 calc R U . . .
H67 H 0.5296 1.0762 0.4412 0.163 Uiso 1 1 calc R U . . .
H68 H 0.5531 1.1447 0.3820 0.163 Uiso 1 1 calc R U . . .
C148 C -0.0770(6) 0.8931(6) 0.4565(6) 0.104(3) Uani 1 1 d . . . . .
H60 H -0.0578 0.9406 0.4398 0.156 Uiso 1 1 calc R U . . .
H61 H -0.0536 0.8553 0.4157 0.156 Uiso 1 1 calc R U . . .
H62 H -0.1426 0.9101 0.4710 0.156 Uiso 1 1 calc R U . . .
C150 C 0.6874(7) 1.1500(5) 0.7205(5) 0.095(3) Uani 1 1 d . U . . .
H69 H 0.6787 1.1900 0.6792 0.142 Uiso 1 1 calc R U . . .
H70 H 0.6291 1.1470 0.7506 0.142 Uiso 1 1 calc R U . . .
H71 H 0.7167 1.1660 0.7519 0.142 Uiso 1 1 calc R U . . .
C151 C 0.6596(7) 1.1826(5) 0.4346(6) 0.109(3) Uani 1 1 d . . . . .
H72 H 0.7152 1.1424 0.4086 0.164 Uiso 1 1 calc R U . . .
H73 H 0.6344 1.2221 0.3979 0.164 Uiso 1 1 calc R U . . .
H74 H 0.6724 1.2105 0.4699 0.164 Uiso 1 1 calc R U . . .
C152 C 0.0957(7) 0.8888(5) 0.6389(7) 0.109(3) Uani 1 1 d . . . . .
H63 H 0.1144 0.8568 0.6820 0.164 Uiso 1 1 calc R U . . .
H64 H 0.1488 0.8914 0.5994 0.164 Uiso 1 1 calc R U . . .
H65 H 0.0575 0.9437 0.6543 0.164 Uiso 1 1 calc R U . . .
C157 C 0.5071(7) 1.2012(7) 0.5170(6) 0.135(5) Uani 1 1 d . . . . .
H75 H 0.5188 1.2252 0.5558 0.202 Uiso 1 1 calc R U . . .
H76 H 0.4853 1.2436 0.4810 0.202 Uiso 1 1 calc R U . . .
H77 H 0.4618 1.1751 0.5402 0.202 Uiso 1 1 calc R U . . .
C161 C 0.8346(7) 1.0757(8) 0.6461(7) 0.134(4) Uani 1 1 d . U . . .
H78 H 0.8272 1.1136 0.6032 0.201 Uiso 1 1 calc R U . . .
H79 H 0.8596 1.0954 0.6787 0.201 Uiso 1 1 calc R U . . .
H80 H 0.8755 1.0224 0.6282 0.201 Uiso 1 1 calc R U . . .
C164 C 0.7553(10) 1.0111(7) 0.7548(7) 0.146(4) Uani 1 1 d . U . . .
H81 H 0.7927 0.9569 0.7370 0.218 Uiso 1 1 calc R U . . .
H82 H 0.7839 1.0287 0.7858 0.218 Uiso 1 1 calc R U . . .
H83 H 0.6962 1.0098 0.7845 0.218 Uiso 1 1 calc R U . . .
C130 C -0.0701(10) 0.8746(8) 1.0772(9) 0.065(3) Uani 0.657(7) 1 d . . P A 1
H24 H -0.0106 0.8613 1.0816 0.078 Uiso 0.657(7) 1 calc R U P A 1
C135 C -0.1450(11) 0.9296(10) 1.1255(11) 0.086(3) Uani 0.657(7) 1 d . . P A 1
C144 C -0.0902(9) 0.8417(11) 1.0230(14) 0.073(5) Uani 0.657(7) 1 d . . P A 1
C149 C -0.1204(12) 0.9776(11) 1.1689(11) 0.095(5) Uani 0.657(7) 1 d . U P A 1
C153 C -0.0721(13) 1.0346(12) 1.1200(11) 0.102(6) Uani 0.657(7) 1 d . U P A 1
H102 H -0.0575 1.0648 1.1522 0.154 Uiso 0.657(7) 1 calc R U P A 1
H103 H -0.0168 1.0027 1.0858 0.154 Uiso 0.657(7) 1 calc R U P A 1
H104 H -0.1113 1.0726 1.0911 0.154 Uiso 0.657(7) 1 calc R U P A 1
C154 C -0.4069(10) 0.9185(9) 1.1484(12) 0.110(6) Uani 0.657(7) 1 d . . P A 1
H84 H -0.4022 0.9570 1.1790 0.165 Uiso 0.657(7) 1 calc R U P A 1
H85 H -0.4698 0.9309 1.1487 0.165 Uiso 0.657(7) 1 calc R U P A 1
H86 H -0.3841 0.8634 1.1688 0.165 Uiso 0.657(7) 1 calc R U P A 1
C155 C -0.2337(7) 0.9471(6) 1.1180(7) 0.063(3) Uani 0.657(7) 1 d . . P A 1
H25 H -0.2815 0.9878 1.1476 0.076 Uiso 0.657(7) 1 calc R U P A 1
C156 C -0.1824(6) 0.8534(6) 1.0214(6) 0.056(3) Uani 0.657(7) 1 d . . P A 1
H26 H -0.1931 0.8243 0.9877 0.067 Uiso 0.657(7) 1 calc R U P A 1
C158 C -0.2527(7) 0.9065(6) 1.0684(6) 0.061(3) Uani 0.657(7) 1 d . . P A 1
C159 C -0.3508(7) 0.9250(7) 1.0670(7) 0.075(3) Uani 0.657(7) 1 d . . P A 1
C160 C -0.1964(13) 1.0344(13) 1.2296(13) 0.115(7) Uani 0.657(7) 1 d . U P A 1
H105 H -0.1700 1.0624 1.2539 0.173 Uiso 0.657(7) 1 calc R U P A 1
H106 H -0.2399 1.0744 1.2056 0.173 Uiso 0.657(7) 1 calc R U P A 1
H107 H -0.2266 1.0020 1.2672 0.173 Uiso 0.657(7) 1 calc R U P A 1
C162 C -0.3589(8) 0.8646(8) 1.0200(9) 0.091(4) Uani 0.657(7) 1 d . . P A 1
H87 H -0.3373 0.8098 1.0414 0.136 Uiso 0.657(7) 1 calc R U P A 1
H88 H -0.4218 0.8778 1.0200 0.136 Uiso 0.657(7) 1 calc R U P A 1
H89 H -0.3228 0.8676 0.9686 0.136 Uiso 0.657(7) 1 calc R U P A 1
C166 C -0.0509(17) 0.9210(16) 1.2147(13) 0.152(8) Uani 0.657(7) 1 d . U P A 1
H108 H -0.0360 0.9549 1.2431 0.229 Uiso 0.657(7) 1 calc R U P A 1
H109 H -0.0781 0.8845 1.2494 0.229 Uiso 0.657(7) 1 calc R U P A 1
H110 H 0.0037 0.8892 1.1797 0.229 Uiso 0.657(7) 1 calc R U P A 1
C165 C -0.3848(10) 1.0113(7) 1.0336(10) 0.109(6) Uani 0.657(7) 1 d . . P A 1
H90 H -0.3795 1.0499 1.0638 0.163 Uiso 0.657(7) 1 calc R U P A 1
H91 H -0.3487 1.0143 0.9821 0.163 Uiso 0.657(7) 1 calc R U P A 1
H92 H -0.4476 1.0245 1.0336 0.163 Uiso 0.657(7) 1 calc R U P A 1
C171 C -0.0894(14) 0.8286(15) 1.0435(12) 0.13(3) Uani 0.343(7) 1 d G . P A 2
C181 C -0.0745(15) 0.8935(17) 1.0659(15) 0.065(3) Uani 0.343(7) 1 d G . P A 2
H27 H -0.0240 0.9088 1.0387 0.078 Uiso 0.343(7) 1 calc R U P A 2
C170 C -0.1335(16) 0.9360(13) 1.1282(14) 0.086(3) Uani 0.343(7) 1 d DG . P A 2
C169 C -0.2074(13) 0.9136(10) 1.1680(10) 0.089(8) Uani 0.343(7) 1 d G . P A 2
H28 H -0.2477 0.9427 1.2105 0.107 Uiso 0.343(7) 1 calc R U P A 2
C168 C -0.2222(9) 0.8487(9) 1.1455(8) 0.086(8) Uani 0.343(7) 1 d DG . P A 2
C167 C -0.1632(11) 0.8061(9) 1.0833(9) 0.080(7) Uani 0.343(7) 1 d G . P A 2
H29 H -0.1734 0.7618 1.0679 0.096 Uiso 0.343(7) 1 calc R U P A 2
C173 C -0.3135(17) 0.8233(16) 1.2746(8) 0.086(6) Uani 0.343(7) 1 d D U P A 2
H93 H -0.2553 0.7885 1.2821 0.129 Uiso 0.343(7) 1 calc R U P A 2
H94 H -0.3284 0.8770 1.2935 0.129 Uiso 0.343(7) 1 calc R U P A 2
H95 H -0.3597 0.7994 1.3017 0.129 Uiso 0.343(7) 1 calc R U P A 2
C172 C -0.3092(12) 0.8311(12) 1.1898(9) 0.112(7) Uani 0.343(7) 1 d D U P A 2
C174 C -0.0708(19) 0.8992(16) 1.2322(15) 0.088(8) Uani 0.343(7) 1 d D U P A 2
H111 H -0.0585 0.9160 1.2749 0.132 Uiso 0.343(7) 1 calc R U P A 2
H112 H -0.1077 0.8640 1.2502 0.132 Uiso 0.343(7) 1 calc R U P A 2
H113 H -0.0141 0.8696 1.1979 0.132 Uiso 0.343(7) 1 calc R U P A 2
C178 C -0.2186(15) 1.0183(17) 1.2328(17) 0.085(8) Uani 0.343(7) 1 d D U P A 2
H114 H -0.2194 1.0458 1.2754 0.127 Uiso 0.343(7) 1 calc R U P A 2
H115 H -0.2484 1.0582 1.1987 0.127 Uiso 0.343(7) 1 calc R U P A 2
H116 H -0.2502 0.9789 1.2509 0.127 Uiso 0.343(7) 1 calc R U P A 2
C179 C -0.3860(16) 0.880(2) 1.153(3) 0.133(11) Uani 0.343(7) 1 d D U P A 2
H96 H -0.4412 0.8693 1.1809 0.199 Uiso 0.343(7) 1 calc R U P A 2
H97 H -0.3954 0.9381 1.1539 0.199 Uiso 0.343(7) 1 calc R U P A 2
H98 H -0.3701 0.8644 1.1012 0.199 Uiso 0.343(7) 1 calc R U P A 2
C177 C -0.0671(18) 1.0284(15) 1.1476(14) 0.069(7) Uani 0.343(7) 1 d D U P A 2
H117 H -0.0547 1.0567 1.1829 0.104 Uiso 0.343(7) 1 calc R U P A 2
H118 H -0.0104 0.9951 1.1159 0.104 Uiso 0.343(7) 1 calc R U P A 2
H119 H -0.1015 1.0680 1.1162 0.104 Uiso 0.343(7) 1 calc R U P A 2
C182 C -0.2997(16) 0.7428(13) 1.1776(15) 0.101(7) Uani 0.343(7) 1 d D U P A 2
H99 H -0.2520 0.7052 1.1989 0.152 Uiso 0.343(7) 1 calc R U P A 2
H100 H -0.3564 0.7331 1.2023 0.152 Uiso 0.343(7) 1 calc R U P A 2
H101 H -0.2846 0.7343 1.1238 0.152 Uiso 0.343(7) 1 calc R U P A 2
C183 C -0.1210(13) 0.9743(11) 1.1910(12) 0.071(7) Uani 0.343(7) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C94 2.065(6) . ?
I2 C101 2.056(7) . ?
Ni1 N2 1.925(5) . ?
Ni1 N3 1.926(5) . ?
Ni1 N4 1.938(4) . ?
Ni1 N1 1.958(4) . ?
Ni2 N11 1.908(6) . ?
Ni2 N10 1.914(6) . ?
Ni2 N12 1.921(6) . ?
Ni2 N9 1.933(5) . ?
N1 C55 1.375(7) . ?
N1 C52 1.381(6) . ?
N2 C74 1.373(7) . ?
N2 C72 1.381(7) . ?
N3 C69 1.389(7) . ?
N3 C62 1.396(7) . ?
N4 C75 1.376(7) . ?
N4 C60 1.385(7) . ?
N9 C89 1.371(8) . ?
N9 C77 1.385(8) . ?
N10 C105 1.378(9) . ?
N10 C82 1.389(8) . ?
N11 C100 1.388(9) . ?
N11 C119 1.415(8) . ?
N5 C63 1.143(8) . ?
C52 C90 1.380(8) . ?
C52 C58 1.441(8) . ?
N6 C84 1.142(8) . ?
N7 C65 1.135(7) . ?
C55 C76 1.402(8) . ?
C55 C59 1.428(7) . ?
N8 C87 1.139(8) . ?
C57 C69 1.381(8) . ?
C57 C60 1.382(8) . ?
C57 C64 1.504(7) . ?
C58 C59 1.353(8) . ?
C58 C66 1.524(7) . ?
C59 H1 0.9500 . ?
C60 C86 1.424(8) . ?
N12 C123 1.379(9) . ?
N12 C126 1.385(10) . ?
C62 C76 1.376(8) . ?
C62 C98 1.430(8) . ?
C63 C66 1.470(9) . ?
C64 C70 1.358(9) . ?
C64 C92 1.405(8) . ?
C65 C66 1.491(8) . ?
C66 C85 1.635(9) . ?
C67 C111 1.394(9) . ?
C67 C102 1.397(9) . ?
C67 C83 1.495(8) . ?
C68 C97 1.392(9) . ?
C68 C73 1.399(9) . ?
C68 C103 1.497(9) . ?
C69 C80 1.438(8) . ?
C70 C79 1.408(8) . ?
C70 H2 0.9500 . ?
C71 C82 1.373(9) . ?
C71 C77 1.380(9) . ?
C71 H3 0.9500 . ?
C72 C90 1.355(8) . ?
C72 C94 1.436(8) . ?
C73 C96 1.390(9) . ?
C73 C76 1.501(8) . ?
C74 C83 1.383(8) . ?
C74 C95 1.447(8) . ?
C75 C83 1.385(8) . ?
C75 C106 1.439(8) . ?
C77 C81 1.438(9) . ?
C78 C91 1.384(10) . ?
C78 C79 1.401(9) . ?
C78 H4 0.9500 . ?
C79 C121 1.520(10) . ?
C80 C98 1.342(8) . ?
C80 H5 0.9500 . ?
C81 C107 1.357(8) . ?
C81 C85 1.519(8) . ?
C82 C101 1.442(9) . ?
C84 C85 1.471(9) . ?
C85 C87 1.490(8) . ?
C86 C106 1.345(9) . ?
C86 H6 0.9500 . ?
C88 C100 1.380(9) . ?
C88 C89 1.395(8) . ?
C88 C93 1.508(9) . ?
C89 C107 1.420(8) . ?
C90 H7 0.9500 . ?
C91 C92 1.408(8) . ?
C91 C113 1.534(9) . ?
C92 H8 0.9500 . ?
C93 C99 1.386(9) . ?
C93 C110 1.388(9) . ?
C94 C95 1.338(8) . ?
C95 H9 0.9500 . ?
C96 C115 1.411(9) . ?
C96 C117 1.506(10) . ?
C97 C114 1.383(10) . ?
C97 H10 0.9500 . ?
C98 H11 0.9500 . ?
C99 C116 1.406(10) . ?
C99 C122 1.510(10) . ?
C100 C129 1.430(9) . ?
C101 C108 1.338(10) . ?
C102 C104 1.393(9) . ?
C102 C137 1.494(10) . ?
C103 H30 0.9800 . ?
C103 H31 0.9800 . ?
C103 H32 0.9800 . ?
C104 C112 1.400(10) . ?
C104 H12 0.9500 . ?
C105 C118 1.370(10) . ?
C105 C108 1.444(10) . ?
C106 H13 0.9500 . ?
C107 H14 0.9500 . ?
C108 H15 0.9500 . ?
C109 C112 1.368(10) . ?
C109 C111 1.385(9) . ?
C109 H16 0.9500 . ?
C110 C124 1.400(11) . ?
C110 C134 1.515(10) . ?
C111 C127 1.512(10) . ?
C112 C142 1.512(10) . ?
C113 C157 1.492(12) . ?
C113 C147 1.493(12) . ?
C113 C151 1.547(11) . ?
C114 C115 1.369(10) . ?
C114 C143 1.515(9) . ?
C115 H17 0.9500 . ?
C116 C120 1.382(10) . ?
C116 H120 0.9500 . ?
C117 H33 0.9800 . ?
C117 H34 0.9800 . ?
C117 H35 0.9800 . ?
C118 C126 1.366(11) . ?
C118 C131 1.519(11) . ?
C119 C125 1.377(12) . ?
C119 C133 1.424(12) . ?
C120 C124 1.372(11) . ?
C120 C145 1.523(10) . ?
C121 C164 1.491(13) . ?
C121 C150 1.498(10) . ?
C121 C161 1.507(13) . ?
C122 H36 0.9800 . ?
C122 H37 0.9800 . ?
C122 H38 0.9800 . ?
C123 C125 1.384(13) . ?
C123 C138 1.451(13) . ?
C124 H121 0.9500 . ?
C125 C144 1.492(14) . ?
C125 C171 1.596(15) . ?
C126 C146 1.437(10) . ?
C127 H39 0.9800 . ?
C127 H40 0.9800 . ?
C127 H41 0.9800 . ?
C128 C139 1.392(12) . ?
C128 C131 1.396(10) . ?
C128 C152 1.521(12) . ?
C129 C133 1.346(11) . ?
C129 H18 0.9500 . ?
C131 C132 1.388(11) . ?
C132 C136 1.400(11) . ?
C132 C141 1.512(10) . ?
C133 H19 0.9500 . ?
C134 H42 0.9800 . ?
C134 H43 0.9800 . ?
C134 H44 0.9800 . ?
C136 C140 1.357(11) . ?
C136 H20 0.9500 . ?
C137 H45 0.9800 . ?
C137 H46 0.9800 . ?
C137 H47 0.9800 . ?
C138 C146 1.318(14) . ?
C138 H21 0.9500 . ?
C139 C140 1.403(12) . ?
C139 H22 0.9500 . ?
C140 C148 1.483(12) . ?
C141 H48 0.9800 . ?
C141 H49 0.9800 . ?
C141 H50 0.9800 . ?
C142 H51 0.9800 . ?
C142 H52 0.9800 . ?
C142 H53 0.9800 . ?
C143 H54 0.9800 . ?
C143 H55 0.9800 . ?
C143 H56 0.9800 . ?
C145 H57 0.9800 . ?
C145 H58 0.9800 . ?
C145 H59 0.9800 . ?
C146 H23 0.9500 . ?
C147 H66 0.9800 . ?
C147 H67 0.9800 . ?
C147 H68 0.9800 . ?
C148 H60 0.9800 . ?
C148 H61 0.9800 . ?
C148 H62 0.9800 . ?
C150 H69 0.9800 . ?
C150 H70 0.9800 . ?
C150 H71 0.9800 . ?
C151 H72 0.9800 . ?
C151 H73 0.9800 . ?
C151 H74 0.9800 . ?
C152 H63 0.9800 . ?
C152 H64 0.9800 . ?
C152 H65 0.9800 . ?
C157 H75 0.9800 . ?
C157 H76 0.9800 . ?
C157 H77 0.9800 . ?
C161 H78 0.9800 . ?
C161 H79 0.9800 . ?
C161 H80 0.9800 . ?
C164 H81 0.9800 . ?
C164 H82 0.9800 . ?
C164 H83 0.9800 . ?
C130 C144 1.40(2) . ?
C130 C135 1.426(15) . ?
C130 H24 0.9500 . ?
C135 C155 1.43(2) . ?
C135 C149 1.46(2) . ?
C144 C156 1.471(19) . ?
C149 C153 1.54(2) . ?
C149 C160 1.57(2) . ?
C149 C166 1.60(3) . ?
C153 H102 0.9800 . ?
C153 H103 0.9800 . ?
C153 H104 0.9800 . ?
C154 C159 1.55(2) . ?
C154 H84 0.9800 . ?
C154 H85 0.9800 . ?
C154 H86 0.9800 . ?
C155 C158 1.403(15) . ?
C155 H25 0.9500 . ?
C156 C158 1.366(13) . ?
C156 H26 0.9500 . ?
C158 C159 1.542(15) . ?
C159 C162 1.529(15) . ?
C159 C165 1.540(19) . ?
C160 H105 0.9800 . ?
C160 H106 0.9800 . ?
C160 H107 0.9800 . ?
C162 H87 0.9800 . ?
C162 H88 0.9800 . ?
C162 H89 0.9800 . ?
C166 H108 0.9800 . ?
C166 H109 0.9800 . ?
C166 H110 0.9800 . ?
C165 H90 0.9800 . ?
C165 H91 0.9800 . ?
C165 H92 0.9800 . ?
C171 C181 1.3900 . ?
C171 C167 1.3900 . ?
C181 C170 1.3900 . ?
C181 H27 0.9500 . ?
C170 C169 1.3900 . ?
C170 C183 1.524(10) . ?
C169 C168 1.3900 . ?
C169 H28 0.9500 . ?
C168 C167 1.3900 . ?
C168 C172 1.549(10) . ?
C167 H29 0.9500 . ?
C173 C172 1.554(10) . ?
C173 H93 0.9800 . ?
C173 H94 0.9800 . ?
C173 H95 0.9800 . ?
C172 C179 1.548(10) . ?
C172 C182 1.553(10) . ?
C174 C183 1.536(10) . ?
C174 H111 0.9800 . ?
C174 H112 0.9800 . ?
C174 H113 0.9800 . ?
C178 C183 1.538(10) . ?
C178 H114 0.9800 . ?
C178 H115 0.9800 . ?
C178 H116 0.9800 . ?
C179 H96 0.9800 . ?
C179 H97 0.9800 . ?
C179 H98 0.9800 . ?
C177 C183 1.529(10) . ?
C177 H117 0.9800 . ?
C177 H118 0.9800 . ?
C177 H119 0.9800 . ?
C182 H99 0.9800 . ?
C182 H100 0.9800 . ?
C182 H101 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
N2 Ni1 N3 176.9(2) . . ?
N2 Ni1 N4 89.69(19) . . ?
N3 Ni1 N4 89.76(19) . . ?
N2 Ni1 N1 90.53(18) . . ?
N3 Ni1 N1 90.15(18) . . ?
N4 Ni1 N1 177.5(2) . . ?
N11 Ni2 N10 179.4(2) . . ?
N11 Ni2 N12 90.2(3) . . ?
N10 Ni2 N12 89.7(3) . . ?
N11 Ni2 N9 90.4(2) . . ?
N10 Ni2 N9 89.7(2) . . ?
N12 Ni2 N9 178.8(2) . . ?
C55 N1 C52 104.5(4) . . ?
C55 N1 Ni1 128.0(3) . . ?
C52 N1 Ni1 127.5(4) . . ?
C74 N2 C72 104.9(5) . . ?
C74 N2 Ni1 128.5(4) . . ?
C72 N2 Ni1 126.5(4) . . ?
C69 N3 C62 104.4(4) . . ?
C69 N3 Ni1 127.7(4) . . ?
C62 N3 Ni1 127.9(3) . . ?
C75 N4 C60 104.2(4) . . ?
C75 N4 Ni1 127.1(4) . . ?
C60 N4 Ni1 128.7(4) . . ?
C89 N9 C77 105.8(5) . . ?
C89 N9 Ni2 126.2(4) . . ?
C77 N9 Ni2 128.0(4) . . ?
C105 N10 C82 105.4(6) . . ?
C105 N10 Ni2 127.4(4) . . ?
C82 N10 Ni2 127.2(5) . . ?
C100 N11 C119 104.6(6) . . ?
C100 N11 Ni2 127.7(4) . . ?
C119 N11 Ni2 127.7(6) . . ?
C90 C52 N1 124.1(5) . . ?
C90 C52 C58 125.4(5) . . ?
N1 C52 C58 110.5(5) . . ?
N1 C55 C76 125.0(5) . . ?
N1 C55 C59 111.5(5) . . ?
C76 C55 C59 123.3(5) . . ?
C69 C57 C60 121.8(5) . . ?
C69 C57 C64 117.8(5) . . ?
C60 C57 C64 120.4(5) . . ?
C59 C58 C52 106.8(5) . . ?
C59 C58 C66 125.2(5) . . ?
C52 C58 C66 128.0(5) . . ?
C58 C59 C55 106.7(5) . . ?
C58 C59 H1 126.7 . . ?
C55 C59 H1 126.7 . . ?
C57 C60 N4 124.7(5) . . ?
C57 C60 C86 124.5(5) . . ?
N4 C60 C86 110.7(5) . . ?
C123 N12 C126 105.0(7) . . ?
C123 N12 Ni2 127.8(6) . . ?
C126 N12 Ni2 127.2(5) . . ?
C76 C62 N3 125.8(5) . . ?
C76 C62 C98 124.0(6) . . ?
N3 C62 C98 110.1(5) . . ?
N5 C63 C66 176.3(6) . . ?
C70 C64 C92 120.3(5) . . ?
C70 C64 C57 120.0(5) . . ?
C92 C64 C57 119.6(6) . . ?
N7 C65 C66 176.7(6) . . ?
C63 C66 C65 104.7(5) . . ?
C63 C66 C58 110.8(5) . . ?
C65 C66 C58 113.8(5) . . ?
C63 C66 C85 106.6(5) . . ?
C65 C66 C85 108.3(4) . . ?
C58 C66 C85 112.2(5) . . ?
C111 C67 C102 121.0(6) . . ?
C111 C67 C83 118.2(6) . . ?
C102 C67 C83 120.6(6) . . ?
C97 C68 C73 118.5(6) . . ?
C97 C68 C103 120.1(6) . . ?
C73 C68 C103 121.4(5) . . ?
C57 C69 N3 125.9(5) . . ?
C57 C69 C80 123.1(5) . . ?
N3 C69 C80 110.6(5) . . ?
C64 C70 C79 122.0(6) . . ?
C64 C70 H2 119.0 . . ?
C79 C70 H2 119.0 . . ?
C82 C71 C77 122.7(6) . . ?
C82 C71 H3 118.6 . . ?
C77 C71 H3 118.6 . . ?
C90 C72 N2 126.2(5) . . ?
C90 C72 C94 122.9(5) . . ?
N2 C72 C94 110.3(5) . . ?
C96 C73 C68 121.0(5) . . ?
C96 C73 C76 118.4(6) . . ?
C68 C73 C76 120.6(5) . . ?
N2 C74 C83 125.9(5) . . ?
N2 C74 C95 110.6(5) . . ?
C83 C74 C95 123.5(6) . . ?
N4 C75 C83 126.5(5) . . ?
N4 C75 C106 111.2(5) . . ?
C83 C75 C106 122.0(6) . . ?
C62 C76 C55 122.3(5) . . ?
C62 C76 C73 118.9(5) . . ?
C55 C76 C73 118.8(5) . . ?
C71 C77 N9 123.7(6) . . ?
C71 C77 C81 126.4(6) . . ?
N9 C77 C81 109.4(5) . . ?
C91 C78 C79 124.0(6) . . ?
C91 C78 H4 118.0 . . ?
C79 C78 H4 118.0 . . ?
C78 C79 C70 116.2(7) . . ?
C78 C79 C121 121.1(6) . . ?
C70 C79 C121 122.7(6) . . ?
C98 C80 C69 106.8(5) . . ?
C98 C80 H5 126.6 . . ?
C69 C80 H5 126.6 . . ?
C107 C81 C77 106.9(5) . . ?
C107 C81 C85 123.1(5) . . ?
C77 C81 C85 130.0(5) . . ?
C71 C82 N10 125.2(6) . . ?
C71 C82 C101 125.3(6) . . ?
N10 C82 C101 109.3(6) . . ?
C74 C83 C75 120.5(6) . . ?
C74 C83 C67 117.3(5) . . ?
C75 C83 C67 122.1(5) . . ?
N6 C84 C85 177.4(7) . . ?
C84 C85 C87 105.7(5) . . ?
C84 C85 C81 115.8(5) . . ?
C87 C85 C81 108.6(5) . . ?
C84 C85 C66 108.7(5) . . ?
C87 C85 C66 107.1(5) . . ?
C81 C85 C66 110.5(5) . . ?
C106 C86 C60 107.7(5) . . ?
C106 C86 H6 126.1 . . ?
C60 C86 H6 126.1 . . ?
N8 C87 C85 178.3(7) . . ?
C100 C88 C89 121.8(6) . . ?
C100 C88 C93 120.4(6) . . ?
C89 C88 C93 117.7(5) . . ?
N9 C89 C88 125.5(6) . . ?
N9 C89 C107 110.6(5) . . ?
C88 C89 C107 123.5(6) . . ?
C72 C90 C52 123.8(5) . . ?
C72 C90 H7 118.1 . . ?
C52 C90 H7 118.1 . . ?
C78 C91 C92 117.2(6) . . ?
C78 C91 C113 120.9(5) . . ?
C92 C91 C113 121.8(6) . . ?
C64 C92 C91 120.2(6) . . ?
C64 C92 H8 119.9 . . ?
C91 C92 H8 119.9 . . ?
C99 C93 C110 120.9(6) . . ?
C99 C93 C88 118.4(6) . . ?
C110 C93 C88 120.7(6) . . ?
C95 C94 C72 107.4(5) . . ?
C95 C94 I1 127.5(5) . . ?
C72 C94 I1 125.1(4) . . ?
C94 C95 C74 106.6(5) . . ?
C94 C95 H9 126.7 . . ?
C74 C95 H9 126.7 . . ?
C73 C96 C115 118.0(6) . . ?
C73 C96 C117 121.4(6) . . ?
C115 C96 C117 120.6(6) . . ?
C114 C97 C68 121.9(7) . . ?
C114 C97 H10 119.0 . . ?
C68 C97 H10 119.0 . . ?
C80 C98 C62 108.0(5) . . ?
C80 C98 H11 126.0 . . ?
C62 C98 H11 126.0 . . ?
C93 C99 C116 119.1(6) . . ?
C93 C99 C122 121.3(6) . . ?
C116 C99 C122 119.6(6) . . ?
C88 C100 N11 124.5(6) . . ?
C88 C100 C129 125.0(7) . . ?
N11 C100 C129 110.4(6) . . ?
C108 C101 C82 108.0(6) . . ?
C108 C101 I2 125.9(5) . . ?
C82 C101 I2 126.1(5) . . ?
C104 C102 C67 117.8(6) . . ?
C104 C102 C137 120.1(6) . . ?
C67 C102 C137 122.0(6) . . ?
C68 C103 H30 109.5 . . ?
C68 C103 H31 109.5 . . ?
H30 C103 H31 109.5 . . ?
C68 C103 H32 109.5 . . ?
H30 C103 H32 109.5 . . ?
H31 C103 H32 109.5 . . ?
C102 C104 C112 121.8(6) . . ?
C102 C104 H12 119.1 . . ?
C112 C104 H12 119.1 . . ?
C118 C105 N10 126.3(7) . . ?
C118 C105 C108 122.8(7) . . ?
N10 C105 C108 110.5(6) . . ?
C86 C106 C75 106.1(6) . . ?
C86 C106 H13 126.9 . . ?
C75 C106 H13 126.9 . . ?
C81 C107 C89 107.2(5) . . ?
C81 C107 H14 126.4 . . ?
C89 C107 H14 126.4 . . ?
C101 C108 C105 106.6(6) . . ?
C101 C108 H15 126.7 . . ?
C105 C108 H15 126.7 . . ?
C112 C109 C111 122.1(7) . . ?
C112 C109 H16 119.0 . . ?
C111 C109 H16 119.0 . . ?
C93 C110 C124 118.1(7) . . ?
C93 C110 C134 122.3(7) . . ?
C124 C110 C134 119.6(7) . . ?
C109 C111 C67 118.8(6) . . ?
C109 C111 C127 119.8(7) . . ?
C67 C111 C127 121.3(6) . . ?
C109 C112 C104 118.2(6) . . ?
C109 C112 C142 121.1(7) . . ?
C104 C112 C142 120.6(7) . . ?
C157 C113 C147 110.1(8) . . ?
C157 C113 C91 110.6(7) . . ?
C147 C113 C91 112.4(6) . . ?
C157 C113 C151 109.2(8) . . ?
C147 C113 C151 104.6(8) . . ?
C91 C113 C151 109.7(6) . . ?
C115 C114 C97 118.5(6) . . ?
C115 C114 C143 120.7(7) . . ?
C97 C114 C143 120.7(7) . . ?
C114 C115 C96 122.1(7) . . ?
C114 C115 H17 119.0 . . ?
C96 C115 H17 119.0 . . ?
C120 C116 C99 120.9(7) . . ?
C120 C116 H120 119.6 . . ?
C99 C116 H120 119.6 . . ?
C96 C117 H33 109.5 . . ?
C96 C117 H34 109.5 . . ?
H33 C117 H34 109.5 . . ?
C96 C117 H35 109.5 . . ?
H33 C117 H35 109.5 . . ?
H34 C117 H35 109.5 . . ?
C126 C118 C105 120.7(7) . . ?
C126 C118 C131 119.5(7) . . ?
C105 C118 C131 119.2(7) . . ?
C125 C119 N11 124.2(8) . . ?
C125 C119 C133 125.5(7) . . ?
N11 C119 C133 109.4(7) . . ?
C124 C120 C116 118.5(7) . . ?
C124 C120 C145 121.9(7) . . ?
C116 C120 C145 119.6(7) . . ?
C164 C121 C150 106.7(8) . . ?
C164 C121 C161 110.0(10) . . ?
C150 C121 C161 107.4(7) . . ?
C164 C121 C79 112.0(6) . . ?
C150 C121 C79 112.0(7) . . ?
C161 C121 C79 108.7(7) . . ?
C99 C122 H36 109.5 . . ?
C99 C122 H37 109.5 . . ?
H36 C122 H37 109.5 . . ?
C99 C122 H38 109.5 . . ?
H36 C122 H38 109.5 . . ?
H37 C122 H38 109.5 . . ?
N12 C123 C125 125.3(8) . . ?
N12 C123 C138 109.0(9) . . ?
C125 C123 C138 125.3(8) . . ?
C120 C124 C110 122.4(7) . . ?
C120 C124 H121 118.8 . . ?
C110 C124 H121 118.8 . . ?
C119 C125 C123 122.5(7) . . ?
C119 C125 C144 121.8(14) . . ?
C123 C125 C144 115.4(13) . . ?
C119 C125 C171 106.9(13) . . ?
C123 C125 C171 129.8(13) . . ?
C118 C126 N12 126.1(6) . . ?
C118 C126 C146 122.9(9) . . ?
N12 C126 C146 110.8(8) . . ?
C111 C127 H39 109.5 . . ?
C111 C127 H40 109.5 . . ?
H39 C127 H40 109.5 . . ?
C111 C127 H41 109.5 . . ?
H39 C127 H41 109.5 . . ?
H40 C127 H41 109.5 . . ?
C139 C128 C131 118.8(8) . . ?
C139 C128 C152 119.7(7) . . ?
C131 C128 C152 121.5(8) . . ?
C133 C129 C100 107.4(7) . . ?
C133 C129 H18 126.3 . . ?
C100 C129 H18 126.3 . . ?
C132 C131 C128 120.5(8) . . ?
C132 C131 C118 120.1(6) . . ?
C128 C131 C118 119.3(7) . . ?
C131 C132 C136 118.7(7) . . ?
C131 C132 C141 121.8(7) . . ?
C136 C132 C141 119.5(7) . . ?
C129 C133 C119 108.1(6) . . ?
C129 C133 H19 125.9 . . ?
C119 C133 H19 125.9 . . ?
C110 C134 H42 109.5 . . ?
C110 C134 H43 109.5 . . ?
H42 C134 H43 109.5 . . ?
C110 C134 H44 109.5 . . ?
H42 C134 H44 109.5 . . ?
H43 C134 H44 109.5 . . ?
C140 C136 C132 122.4(8) . . ?
C140 C136 H20 118.8 . . ?
C132 C136 H20 118.8 . . ?
C102 C137 H45 109.5 . . ?
C102 C137 H46 109.5 . . ?
H45 C137 H46 109.5 . . ?
C102 C137 H47 109.5 . . ?
H45 C137 H47 109.5 . . ?
H46 C137 H47 109.5 . . ?
C146 C138 C123 108.6(8) . . ?
C146 C138 H21 125.7 . . ?
C123 C138 H21 125.7 . . ?
C128 C139 C140 121.3(7) . . ?
C128 C139 H22 119.3 . . ?
C140 C139 H22 119.3 . . ?
C136 C140 C139 118.2(8) . . ?
C136 C140 C148 122.7(8) . . ?
C139 C140 C148 119.0(7) . . ?
C132 C141 H48 109.5 . . ?
C132 C141 H49 109.5 . . ?
H48 C141 H49 109.5 . . ?
C132 C141 H50 109.5 . . ?
H48 C141 H50 109.5 . . ?
H49 C141 H50 109.5 . . ?
C112 C142 H51 109.5 . . ?
C112 C142 H52 109.5 . . ?
H51 C142 H52 109.5 . . ?
C112 C142 H53 109.5 . . ?
H51 C142 H53 109.5 . . ?
H52 C142 H53 109.5 . . ?
C114 C143 H54 109.5 . . ?
C114 C143 H55 109.5 . . ?
H54 C143 H55 109.5 . . ?
C114 C143 H56 109.5 . . ?
H54 C143 H56 109.5 . . ?
H55 C143 H56 109.5 . . ?
C120 C145 H57 109.5 . . ?
C120 C145 H58 109.5 . . ?
H57 C145 H58 109.5 . . ?
C120 C145 H59 109.5 . . ?
H57 C145 H59 109.5 . . ?
H58 C145 H59 109.5 . . ?
C138 C146 C126 106.6(9) . . ?
C138 C146 H23 126.7 . . ?
C126 C146 H23 126.7 . . ?
C113 C147 H66 109.5 . . ?
C113 C147 H67 109.5 . . ?
H66 C147 H67 109.5 . . ?
C113 C147 H68 109.5 . . ?
H66 C147 H68 109.5 . . ?
H67 C147 H68 109.5 . . ?
C140 C148 H60 109.5 . . ?
C140 C148 H61 109.5 . . ?
H60 C148 H61 109.5 . . ?
C140 C148 H62 109.5 . . ?
H60 C148 H62 109.5 . . ?
H61 C148 H62 109.5 . . ?
C121 C150 H69 109.5 . . ?
C121 C150 H70 109.5 . . ?
H69 C150 H70 109.5 . . ?
C121 C150 H71 109.5 . . ?
H69 C150 H71 109.5 . . ?
H70 C150 H71 109.5 . . ?
C113 C151 H72 109.5 . . ?
C113 C151 H73 109.5 . . ?
H72 C151 H73 109.5 . . ?
C113 C151 H74 109.5 . . ?
H72 C151 H74 109.5 . . ?
H73 C151 H74 109.5 . . ?
C128 C152 H63 109.5 . . ?
C128 C152 H64 109.5 . . ?
H63 C152 H64 109.5 . . ?
C128 C152 H65 109.5 . . ?
H63 C152 H65 109.5 . . ?
H64 C152 H65 109.5 . . ?
C113 C157 H75 109.5 . . ?
C113 C157 H76 109.5 . . ?
H75 C157 H76 109.5 . . ?
C113 C157 H77 109.5 . . ?
H75 C157 H77 109.5 . . ?
H76 C157 H77 109.5 . . ?
C121 C161 H78 109.5 . . ?
C121 C161 H79 109.5 . . ?
H78 C161 H79 109.5 . . ?
C121 C161 H80 109.5 . . ?
H78 C161 H80 109.5 . . ?
H79 C161 H80 109.5 . . ?
C121 C164 H81 109.5 . . ?
C121 C164 H82 109.5 . . ?
H81 C164 H82 109.5 . . ?
C121 C164 H83 109.5 . . ?
H81 C164 H83 109.5 . . ?
H82 C164 H83 109.5 . . ?
C144 C130 C135 115.4(12) . . ?
C144 C130 H24 122.3 . . ?
C135 C130 H24 122.3 . . ?
C130 C135 C155 120.7(13) . . ?
C130 C135 C149 113.9(14) . . ?
C155 C135 C149 124.0(12) . . ?
C130 C144 C156 123.0(11) . . ?
C130 C144 C125 118.5(13) . . ?
C156 C144 C125 117.3(11) . . ?
C135 C149 C153 113.4(15) . . ?
C135 C149 C160 118.8(16) . . ?
C153 C149 C160 103.5(15) . . ?
C135 C149 C166 111.6(16) . . ?
C153 C149 C166 104.4(16) . . ?
C160 C149 C166 103.8(16) . . ?
C149 C153 H102 109.5 . . ?
C149 C153 H103 109.5 . . ?
H102 C153 H103 109.5 . . ?
C149 C153 H104 109.5 . . ?
H102 C153 H104 109.5 . . ?
H103 C153 H104 109.5 . . ?
C159 C154 H84 109.5 . . ?
C159 C154 H85 109.5 . . ?
H84 C154 H85 109.5 . . ?
C159 C154 H86 109.5 . . ?
H84 C154 H86 109.5 . . ?
H85 C154 H86 109.5 . . ?
C158 C155 C135 122.4(10) . . ?
C158 C155 H25 118.8 . . ?
C135 C155 H25 118.8 . . ?
C158 C156 C144 119.7(10) . . ?
C158 C156 H26 120.2 . . ?
C144 C156 H26 120.2 . . ?
C156 C158 C155 118.1(9) . . ?
C156 C158 C159 122.5(9) . . ?
C155 C158 C159 119.4(9) . . ?
C162 C159 C165 109.6(12) . . ?
C162 C159 C158 111.1(9) . . ?
C165 C159 C158 108.6(10) . . ?
C162 C159 C154 108.8(11) . . ?
C165 C159 C154 110.6(11) . . ?
C158 C159 C154 108.2(12) . . ?
C149 C160 H105 109.5 . . ?
C149 C160 H106 109.5 . . ?
H105 C160 H106 109.5 . . ?
C149 C160 H107 109.5 . . ?
H105 C160 H107 109.5 . . ?
H106 C160 H107 109.5 . . ?
C159 C162 H87 109.5 . . ?
C159 C162 H88 109.5 . . ?
H87 C162 H88 109.5 . . ?
C159 C162 H89 109.5 . . ?
H87 C162 H89 109.5 . . ?
H88 C162 H89 109.5 . . ?
C149 C166 H108 109.5 . . ?
C149 C166 H109 109.5 . . ?
H108 C166 H109 109.5 . . ?
C149 C166 H110 109.5 . . ?
H108 C166 H110 109.5 . . ?
H109 C166 H110 109.5 . . ?
C159 C165 H90 109.5 . . ?
C159 C165 H91 109.5 . . ?
H90 C165 H91 109.5 . . ?
C159 C165 H92 109.5 . . ?
H90 C165 H92 109.5 . . ?
H91 C165 H92 109.5 . . ?
C181 C171 C167 120.0 . . ?
C181 C171 C125 117.9(13) . . ?
C167 C171 C125 122.0(13) . . ?
C171 C181 C170 120.0 . . ?
C171 C181 H27 120.0 . . ?
C170 C181 H27 120.0 . . ?
C169 C170 C181 120.0 . . ?
C169 C170 C183 98.8(12) . . ?
C181 C170 C183 133.4(13) . . ?
C170 C169 C168 120.0 . . ?
C170 C169 H28 120.0 . . ?
C168 C169 H28 120.0 . . ?
C167 C168 C169 120.0 . . ?
C167 C168 C172 123.2(10) . . ?
C169 C168 C172 116.7(10) . . ?
C168 C167 C171 120.0 . . ?
C168 C167 H29 120.0 . . ?
C171 C167 H29 120.0 . . ?
C172 C173 H93 109.5 . . ?
C172 C173 H94 109.5 . . ?
H93 C173 H94 109.5 . . ?
C172 C173 H95 109.5 . . ?
H93 C173 H95 109.5 . . ?
H94 C173 H95 109.5 . . ?
C179 C172 C168 109.2(11) . . ?
C179 C172 C182 102(2) . . ?
C168 C172 C182 109.6(11) . . ?
C179 C172 C173 127(3) . . ?
C168 C172 C173 109.0(11) . . ?
C182 C172 C173 98.9(18) . . ?
C183 C174 H111 109.5 . . ?
C183 C174 H112 109.5 . . ?
H111 C174 H112 109.5 . . ?
C183 C174 H113 109.5 . . ?
H111 C174 H113 109.5 . . ?
H112 C174 H113 109.5 . . ?
C183 C178 H114 109.5 . . ?
C183 C178 H115 109.5 . . ?
H114 C178 H115 109.5 . . ?
C183 C178 H116 109.5 . . ?
H114 C178 H116 109.5 . . ?
H115 C178 H116 109.5 . . ?
C172 C179 H96 109.5 . . ?
C172 C179 H97 109.5 . . ?
H96 C179 H97 109.5 . . ?
C172 C179 H98 109.5 . . ?
H96 C179 H98 109.5 . . ?
H97 C179 H98 109.5 . . ?
C183 C177 H117 109.5 . . ?
C183 C177 H118 109.5 . . ?
H117 C177 H118 109.5 . . ?
C183 C177 H119 109.5 . . ?
H117 C177 H119 109.5 . . ?
H118 C177 H119 109.5 . . ?
C172 C182 H99 109.5 . . ?
C172 C182 H100 109.5 . . ?
H99 C182 H100 109.5 . . ?
C172 C182 H101 109.5 . . ?
H99 C182 H101 109.5 . . ?
H100 C182 H101 109.5 . . ?
C170 C183 C177 102.0(11) . . ?
C170 C183 C174 101.4(12) . . ?
C177 C183 C174 116.4(9) . . ?
C170 C183 C178 101.8(12) . . ?
C177 C183 C178 116.0(9) . . ?
C174 C183 C178 115.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C55 N1 C52 C90 -179.4(6) . . . . ?
Ni1 N1 C52 C90 0.7(8) . . . . ?
C55 N1 C52 C58 0.7(6) . . . . ?
Ni1 N1 C52 C58 -179.2(4) . . . . ?
C52 N1 C55 C76 174.4(6) . . . . ?
Ni1 N1 C55 C76 -5.7(9) . . . . ?
C52 N1 C55 C59 -0.8(6) . . . . ?
Ni1 N1 C55 C59 179.0(4) . . . . ?
C90 C52 C58 C59 179.8(6) . . . . ?
N1 C52 C58 C59 -0.2(7) . . . . ?
C90 C52 C58 C66 2.4(10) . . . . ?
N1 C52 C58 C66 -177.7(5) . . . . ?
C52 C58 C59 C55 -0.3(7) . . . . ?
C66 C58 C59 C55 177.3(5) . . . . ?
N1 C55 C59 C58 0.7(7) . . . . ?
C76 C55 C59 C58 -174.7(6) . . . . ?
C69 C57 C60 N4 -9.5(10) . . . . ?
C64 C57 C60 N4 172.8(6) . . . . ?
C69 C57 C60 C86 168.0(6) . . . . ?
C64 C57 C60 C86 -9.6(10) . . . . ?
C75 N4 C60 C57 178.4(6) . . . . ?
Ni1 N4 C60 C57 0.8(9) . . . . ?
C75 N4 C60 C86 0.6(7) . . . . ?
Ni1 N4 C60 C86 -177.0(4) . . . . ?
C69 N3 C62 C76 -176.2(6) . . . . ?
Ni1 N3 C62 C76 4.2(9) . . . . ?
C69 N3 C62 C98 1.1(7) . . . . ?
Ni1 N3 C62 C98 -178.5(4) . . . . ?
C69 C57 C64 C70 64.2(8) . . . . ?
C60 C57 C64 C70 -118.1(7) . . . . ?
C69 C57 C64 C92 -112.2(7) . . . . ?
C60 C57 C64 C92 65.5(8) . . . . ?
C59 C58 C66 C63 -29.3(8) . . . . ?
C52 C58 C66 C63 147.8(6) . . . . ?
C59 C58 C66 C65 -147.0(6) . . . . ?
C52 C58 C66 C65 30.0(9) . . . . ?
C59 C58 C66 C85 89.7(7) . . . . ?
C52 C58 C66 C85 -93.3(7) . . . . ?
C60 C57 C69 N3 5.9(10) . . . . ?
C64 C57 C69 N3 -176.4(6) . . . . ?
C60 C57 C69 C80 -166.9(6) . . . . ?
C64 C57 C69 C80 10.8(9) . . . . ?
C62 N3 C69 C57 -173.3(6) . . . . ?
Ni1 N3 C69 C57 6.3(9) . . . . ?
C62 N3 C69 C80 0.3(7) . . . . ?
Ni1 N3 C69 C80 179.9(4) . . . . ?
C92 C64 C70 C79 0.9(10) . . . . ?
C57 C64 C70 C79 -175.4(6) . . . . ?
C74 N2 C72 C90 -168.7(6) . . . . ?
Ni1 N2 C72 C90 13.0(9) . . . . ?
C74 N2 C72 C94 2.6(7) . . . . ?
Ni1 N2 C72 C94 -175.6(4) . . . . ?
C97 C68 C73 C96 0.4(8) . . . . ?
C103 C68 C73 C96 -178.5(5) . . . . ?
C97 C68 C73 C76 -179.3(5) . . . . ?
C103 C68 C73 C76 1.8(8) . . . . ?
C72 N2 C74 C83 -180.0(6) . . . . ?
Ni1 N2 C74 C83 -1.8(10) . . . . ?
C72 N2 C74 C95 -1.5(7) . . . . ?
Ni1 N2 C74 C95 176.7(4) . . . . ?
C60 N4 C75 C83 172.0(6) . . . . ?
Ni1 N4 C75 C83 -10.4(9) . . . . ?
C60 N4 C75 C106 -1.6(7) . . . . ?
Ni1 N4 C75 C106 176.0(4) . . . . ?
N3 C62 C76 C55 3.5(10) . . . . ?
C98 C62 C76 C55 -173.4(6) . . . . ?
N3 C62 C76 C73 -179.1(6) . . . . ?
C98 C62 C76 C73 3.9(10) . . . . ?
N1 C55 C76 C62 -2.7(10) . . . . ?
C59 C55 C76 C62 172.0(6) . . . . ?
N1 C55 C76 C73 179.9(5) . . . . ?
C59 C55 C76 C73 -5.3(9) . . . . ?
C96 C73 C76 C62 99.5(7) . . . . ?
C68 C73 C76 C62 -80.8(7) . . . . ?
C96 C73 C76 C55 -83.1(7) . . . . ?
C68 C73 C76 C55 96.6(7) . . . . ?
C82 C71 C77 N9 -9.2(10) . . . . ?
C82 C71 C77 C81 162.1(6) . . . . ?
C89 N9 C77 C71 171.5(6) . . . . ?
Ni2 N9 C77 C71 -7.2(9) . . . . ?
C89 N9 C77 C81 -1.1(7) . . . . ?
Ni2 N9 C77 C81 -179.8(4) . . . . ?
C91 C78 C79 C70 0.9(10) . . . . ?
C91 C78 C79 C121 -178.8(7) . . . . ?
C64 C70 C79 C78 -1.4(9) . . . . ?
C64 C70 C79 C121 178.3(6) . . . . ?
C57 C69 C80 C98 172.1(6) . . . . ?
N3 C69 C80 C98 -1.6(7) . . . . ?
C71 C77 C81 C107 -169.0(6) . . . . ?
N9 C77 C81 C107 3.3(7) . . . . ?
C71 C77 C81 C85 13.8(11) . . . . ?
N9 C77 C81 C85 -173.8(6) . . . . ?
C77 C71 C82 N10 8.6(10) . . . . ?
C77 C71 C82 C101 -165.9(6) . . . . ?
C105 N10 C82 C71 -173.0(6) . . . . ?
Ni2 N10 C82 C71 8.6(9) . . . . ?
C105 N10 C82 C101 2.2(7) . . . . ?
Ni2 N10 C82 C101 -176.2(4) . . . . ?
N2 C74 C83 C75 9.8(10) . . . . ?
C95 C74 C83 C75 -168.5(6) . . . . ?
N2 C74 C83 C67 -173.3(6) . . . . ?
C95 C74 C83 C67 8.4(10) . . . . ?
N4 C75 C83 C74 -3.5(10) . . . . ?
C106 C75 C83 C74 169.5(6) . . . . ?
N4 C75 C83 C67 179.7(6) . . . . ?
C106 C75 C83 C67 -7.3(10) . . . . ?
C111 C67 C83 C74 89.3(7) . . . . ?
C102 C67 C83 C74 -85.5(7) . . . . ?
C111 C67 C83 C75 -93.8(7) . . . . ?
C102 C67 C83 C75 91.4(8) . . . . ?
C107 C81 C85 C84 149.9(6) . . . . ?
C77 C81 C85 C84 -33.4(9) . . . . ?
C107 C81 C85 C87 31.2(8) . . . . ?
C77 C81 C85 C87 -152.1(6) . . . . ?
C107 C81 C85 C66 -86.0(7) . . . . ?
C77 C81 C85 C66 90.8(7) . . . . ?
C63 C66 C85 C84 -177.5(5) . . . . ?
C65 C66 C85 C84 -65.4(6) . . . . ?
C58 C66 C85 C84 61.0(6) . . . . ?
C63 C66 C85 C87 -63.7(6) . . . . ?
C65 C66 C85 C87 48.4(6) . . . . ?
C58 C66 C85 C87 174.8(5) . . . . ?
C63 C66 C85 C81 54.3(6) . . . . ?
C65 C66 C85 C81 166.5(5) . . . . ?
C58 C66 C85 C81 -67.1(6) . . . . ?
C57 C60 C86 C106 -177.1(6) . . . . ?
N4 C60 C86 C106 0.7(8) . . . . ?
C77 N9 C89 C88 170.6(6) . . . . ?
Ni2 N9 C89 C88 -10.6(9) . . . . ?
C77 N9 C89 C107 -1.5(7) . . . . ?
Ni2 N9 C89 C107 177.2(4) . . . . ?
C100 C88 C89 N9 -8.3(10) . . . . ?
C93 C88 C89 N9 175.1(6) . . . . ?
C100 C88 C89 C107 162.9(6) . . . . ?
C93 C88 C89 C107 -13.7(9) . . . . ?
N2 C72 C90 C52 -2.3(11) . . . . ?
C94 C72 C90 C52 -172.6(6) . . . . ?
N1 C52 C90 C72 -4.8(10) . . . . ?
C58 C52 C90 C72 175.1(6) . . . . ?
C79 C78 C91 C92 0.2(10) . . . . ?
C79 C78 C91 C113 177.7(6) . . . . ?
C70 C64 C92 C91 0.3(9) . . . . ?
C57 C64 C92 C91 176.6(6) . . . . ?
C78 C91 C92 C64 -0.7(9) . . . . ?
C113 C91 C92 C64 -178.2(6) . . . . ?
C100 C88 C93 C99 102.7(7) . . . . ?
C89 C88 C93 C99 -80.7(7) . . . . ?
C100 C88 C93 C110 -77.9(8) . . . . ?
C89 C88 C93 C110 98.7(7) . . . . ?
C90 C72 C94 C95 168.8(6) . . . . ?
N2 C72 C94 C95 -2.8(8) . . . . ?
C90 C72 C94 I1 -12.2(9) . . . . ?
N2 C72 C94 I1 176.1(4) . . . . ?
C72 C94 C95 C74 1.8(8) . . . . ?
I1 C94 C95 C74 -177.1(5) . . . . ?
N2 C74 C95 C94 -0.2(8) . . . . ?
C83 C74 C95 C94 178.3(6) . . . . ?
C68 C73 C96 C115 -1.0(8) . . . . ?
C76 C73 C96 C115 178.6(5) . . . . ?
C68 C73 C96 C117 176.8(5) . . . . ?
C76 C73 C96 C117 -3.6(8) . . . . ?
C73 C68 C97 C114 0.7(9) . . . . ?
C103 C68 C97 C114 179.6(6) . . . . ?
C69 C80 C98 C62 2.3(7) . . . . ?
C76 C62 C98 C80 175.1(6) . . . . ?
N3 C62 C98 C80 -2.2(8) . . . . ?
C110 C93 C99 C116 -2.0(9) . . . . ?
C88 C93 C99 C116 177.4(6) . . . . ?
C110 C93 C99 C122 176.9(6) . . . . ?
C88 C93 C99 C122 -3.6(9) . . . . ?
C89 C88 C100 N11 11.5(10) . . . . ?
C93 C88 C100 N11 -172.1(6) . . . . ?
C89 C88 C100 C129 -165.1(6) . . . . ?
C93 C88 C100 C129 11.3(10) . . . . ?
C119 N11 C100 C88 -176.8(6) . . . . ?
Ni2 N11 C100 C88 4.7(9) . . . . ?
C119 N11 C100 C129 0.2(7) . . . . ?
Ni2 N11 C100 C129 -178.3(5) . . . . ?
C71 C82 C101 C108 171.1(6) . . . . ?
N10 C82 C101 C108 -4.1(8) . . . . ?
C71 C82 C101 I2 -7.2(10) . . . . ?
N10 C82 C101 I2 177.6(5) . . . . ?
C111 C67 C102 C104 -4.8(8) . . . . ?
C83 C67 C102 C104 169.9(5) . . . . ?
C111 C67 C102 C137 177.6(6) . . . . ?
C83 C67 C102 C137 -7.7(9) . . . . ?
C67 C102 C104 C112 0.5(9) . . . . ?
C137 C102 C104 C112 178.2(6) . . . . ?
C82 N10 C105 C118 -172.3(7) . . . . ?
Ni2 N10 C105 C118 6.1(10) . . . . ?
C82 N10 C105 C108 0.3(7) . . . . ?
Ni2 N10 C105 C108 178.7(4) . . . . ?
C60 C86 C106 C75 -1.6(8) . . . . ?
N4 C75 C106 C86 2.1(8) . . . . ?
C83 C75 C106 C86 -171.8(6) . . . . ?
C77 C81 C107 C89 -4.1(7) . . . . ?
C85 C81 C107 C89 173.3(5) . . . . ?
N9 C89 C107 C81 3.6(7) . . . . ?
C88 C89 C107 C81 -168.7(6) . . . . ?
C82 C101 C108 C105 4.1(8) . . . . ?
I2 C101 C108 C105 -177.6(5) . . . . ?
C118 C105 C108 C101 170.1(7) . . . . ?
N10 C105 C108 C101 -2.9(8) . . . . ?
C99 C93 C110 C124 1.4(9) . . . . ?
C88 C93 C110 C124 -178.0(6) . . . . ?
C99 C93 C110 C134 178.5(6) . . . . ?
C88 C93 C110 C134 -0.9(9) . . . . ?
C112 C109 C111 C67 -0.5(10) . . . . ?
C112 C109 C111 C127 -178.0(7) . . . . ?
C102 C67 C111 C109 4.9(9) . . . . ?
C83 C67 C111 C109 -169.9(5) . . . . ?
C102 C67 C111 C127 -177.7(6) . . . . ?
C83 C67 C111 C127 7.5(9) . . . . ?
C111 C109 C112 C104 -3.7(10) . . . . ?
C111 C109 C112 C142 173.7(6) . . . . ?
C102 C104 C112 C109 3.7(9) . . . . ?
C102 C104 C112 C142 -173.6(6) . . . . ?
C78 C91 C113 C157 -71.0(10) . . . . ?
C92 C91 C113 C157 106.4(9) . . . . ?
C78 C91 C113 C147 165.5(7) . . . . ?
C92 C91 C113 C147 -17.1(10) . . . . ?
C78 C91 C113 C151 49.6(10) . . . . ?
C92 C91 C113 C151 -133.1(8) . . . . ?
C68 C97 C114 C115 -1.0(10) . . . . ?
C68 C97 C114 C143 -179.0(7) . . . . ?
C97 C114 C115 C96 0.3(10) . . . . ?
C143 C114 C115 C96 178.3(7) . . . . ?
C73 C96 C115 C114 0.7(9) . . . . ?
C117 C96 C115 C114 -177.1(6) . . . . ?
C93 C99 C116 C120 0.6(10) . . . . ?
C122 C99 C116 C120 -178.4(6) . . . . ?
N10 C105 C118 C126 8.4(11) . . . . ?
C108 C105 C118 C126 -163.4(7) . . . . ?
N10 C105 C118 C131 179.1(6) . . . . ?
C108 C105 C118 C131 7.3(10) . . . . ?
C100 N11 C119 C125 -167.8(7) . . . . ?
Ni2 N11 C119 C125 10.7(10) . . . . ?
C100 N11 C119 C133 1.7(7) . . . . ?
Ni2 N11 C119 C133 -179.8(5) . . . . ?
C99 C116 C120 C124 1.5(10) . . . . ?
C99 C116 C120 C145 -177.3(6) . . . . ?
C78 C79 C121 C164 164.7(9) . . . . ?
C70 C79 C121 C164 -15.0(12) . . . . ?
C78 C79 C121 C150 44.9(10) . . . . ?
C70 C79 C121 C150 -134.8(7) . . . . ?
C78 C79 C121 C161 -73.6(10) . . . . ?
C70 C79 C121 C161 106.7(9) . . . . ?
C126 N12 C123 C125 172.7(8) . . . . ?
Ni2 N12 C123 C125 -7.5(11) . . . . ?
C126 N12 C123 C138 -1.3(8) . . . . ?
Ni2 N12 C123 C138 178.5(5) . . . . ?
C116 C120 C124 C110 -2.2(10) . . . . ?
C145 C120 C124 C110 176.6(7) . . . . ?
C93 C110 C124 C120 0.8(10) . . . . ?
C134 C110 C124 C120 -176.5(7) . . . . ?
N11 C119 C125 C123 2.1(12) . . . . ?
C133 C119 C125 C123 -165.8(8) . . . . ?
N11 C119 C125 C144 175.0(8) . . . . ?
C133 C119 C125 C144 7.2(13) . . . . ?
N11 C119 C125 C171 172.5(10) . . . . ?
C133 C119 C125 C171 4.6(13) . . . . ?
N12 C123 C125 C119 -3.7(13) . . . . ?
C138 C123 C125 C119 169.4(7) . . . . ?
N12 C123 C125 C144 -177.0(8) . . . . ?
C138 C123 C125 C144 -4.0(13) . . . . ?
N12 C123 C125 C171 -171.7(11) . . . . ?
C138 C123 C125 C171 1.4(16) . . . . ?
C105 C118 C126 N12 -8.3(11) . . . . ?
C131 C118 C126 N12 -179.0(6) . . . . ?
C105 C118 C126 C146 164.6(7) . . . . ?
C131 C118 C126 C146 -6.0(11) . . . . ?
C123 N12 C126 C118 173.6(7) . . . . ?
Ni2 N12 C126 C118 -6.1(11) . . . . ?
C123 N12 C126 C146 -0.1(8) . . . . ?
Ni2 N12 C126 C146 -179.8(5) . . . . ?
C88 C100 C129 C133 174.8(7) . . . . ?
N11 C100 C129 C133 -2.2(8) . . . . ?
C139 C128 C131 C132 -1.2(13) . . . . ?
C152 C128 C131 C132 177.2(8) . . . . ?
C139 C128 C131 C118 178.1(8) . . . . ?
C152 C128 C131 C118 -3.5(13) . . . . ?
C126 C118 C131 C132 -97.4(9) . . . . ?
C105 C118 C131 C132 91.8(9) . . . . ?
C126 C118 C131 C128 83.2(10) . . . . ?
C105 C118 C131 C128 -87.5(9) . . . . ?
C128 C131 C132 C136 -0.1(12) . . . . ?
C118 C131 C132 C136 -179.5(7) . . . . ?
C128 C131 C132 C141 177.2(8) . . . . ?
C118 C131 C132 C141 -2.2(12) . . . . ?
C100 C129 C133 C119 3.1(9) . . . . ?
C125 C119 C133 C129 166.3(7) . . . . ?
N11 C119 C133 C129 -3.1(9) . . . . ?
C131 C132 C136 C140 0.7(13) . . . . ?
C141 C132 C136 C140 -176.6(8) . . . . ?
N12 C123 C138 C146 2.3(10) . . . . ?
C125 C123 C138 C146 -171.7(8) . . . . ?
C131 C128 C139 C140 2.0(13) . . . . ?
C152 C128 C139 C140 -176.4(9) . . . . ?
C132 C136 C140 C139 0.0(13) . . . . ?
C132 C136 C140 C148 179.3(9) . . . . ?
C128 C139 C140 C136 -1.4(13) . . . . ?
C128 C139 C140 C148 179.3(9) . . . . ?
C123 C138 C146 C126 -2.2(10) . . . . ?
C118 C126 C146 C138 -172.4(8) . . . . ?
N12 C126 C146 C138 1.5(10) . . . . ?
C144 C130 C135 C155 1(2) . . . . ?
C144 C130 C135 C149 -166.0(18) . . . . ?
C135 C130 C144 C156 -8(3) . . . . ?
C135 C130 C144 C125 -175.1(15) . . . . ?
C119 C125 C144 C130 53(2) . . . . ?
C123 C125 C144 C130 -133.5(17) . . . . ?
C119 C125 C144 C156 -114.7(18) . . . . ?
C123 C125 C144 C156 59(2) . . . . ?
C130 C135 C149 C153 63.8(19) . . . . ?
C155 C135 C149 C153 -102.8(19) . . . . ?
C130 C135 C149 C160 -174.4(15) . . . . ?
C155 C135 C149 C160 19(3) . . . . ?
C130 C135 C149 C166 -54(2) . . . . ?
C155 C135 C149 C166 139.7(18) . . . . ?
C130 C135 C155 C158 6(2) . . . . ?
C149 C135 C155 C158 171.6(15) . . . . ?
C130 C144 C156 C158 8(3) . . . . ?
C125 C144 C156 C158 175.6(14) . . . . ?
C144 C156 C158 C155 -1.0(19) . . . . ?
C144 C156 C158 C159 176.8(15) . . . . ?
C135 C155 C158 C156 -6(2) . . . . ?
C135 C155 C158 C159 176.3(14) . . . . ?
C156 C158 C159 C162 12.2(17) . . . . ?
C155 C158 C159 C162 -170.0(12) . . . . ?
C156 C158 C159 C165 -108.4(12) . . . . ?
C155 C158 C159 C165 69.4(15) . . . . ?
C156 C158 C159 C154 131.5(11) . . . . ?
C155 C158 C159 C154 -50.6(14) . . . . ?
C119 C125 C171 C181 99.4(12) . . . . ?
C123 C125 C171 C181 -91.2(15) . . . . ?
C119 C125 C171 C167 -77.0(19) . . . . ?
C123 C125 C171 C167 92.4(19) . . . . ?
C167 C171 C181 C170 0.0 . . . . ?
C125 C171 C181 C170 -176(2) . . . . ?
C171 C181 C170 C169 0.0 . . . . ?
C171 C181 C170 C183 142.1(19) . . . . ?
C181 C170 C169 C168 0.0 . . . . ?
C183 C170 C169 C168 -153.2(15) . . . . ?
C170 C169 C168 C167 0.0 . . . . ?
C170 C169 C168 C172 -176.2(17) . . . . ?
C169 C168 C167 C171 0.0 . . . . ?
C172 C168 C167 C171 175.9(18) . . . . ?
C181 C171 C167 C168 0.0 . . . . ?
C125 C171 C167 C168 176(2) . . . . ?
C167 C168 C172 C179 -87(3) . . . . ?
C169 C168 C172 C179 89(2) . . . . ?
C167 C168 C172 C182 24(2) . . . . ?
C169 C168 C172 C182 -160.2(16) . . . . ?
C167 C168 C172 C173 130.9(18) . . . . ?
C169 C168 C172 C173 -53.0(19) . . . . ?
C169 C170 C183 C177 -159.0(13) . . . . ?
C181 C170 C183 C177 53.6(17) . . . . ?
C169 C170 C183 C174 80.6(14) . . . . ?
C181 C170 C183 C174 -66.9(17) . . . . ?
C169 C170 C183 C178 -38.9(14) . . . . ?
C181 C170 C183 C178 173.6(16) . . . . ?

_refine_diff_density_max         2.544
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.091

