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

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

data_181126c
_database_code_depnum_ccdc_archive 'CCDC 1951643'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H79 Cl N2 Pd'
_chemical_formula_weight         982.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.9521(9)
_cell_length_b                   12.1033(11)
_cell_length_c                   12.5780(11)
_cell_angle_alpha                115.914(4)
_cell_angle_beta                 92.6830(10)
_cell_angle_gamma                110.251(3)
_cell_volume                     1367.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2175
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      21.216

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6929
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5785
_reflns_number_gt                4799
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_number_reflns         5785
_refine_ls_number_parameters     608
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52116(6) 0.21486(5) 0.42274(6) 0.0471(3) Uani 1 1 d . . .
Cl1 Cl 0.4200(18) 0.0627(19) 0.4725(19) 0.067(4) Uani 0.60(2) 1 d P A 1
Cl1' Cl 0.647(3) 0.120(2) 0.355(3) 0.067(6) Uani 0.40(2) 1 d P A 2
N1 N 0.4101(11) 0.3385(11) 0.4869(11) 0.035(3) Uani 1 1 d . A .
N2 N 0.6129(11) 0.3666(11) 0.3753(11) 0.034(3) Uani 1 1 d . A .
C1 C 0.4669(9) 0.4555(9) 0.4685(9) 0.028(2) Uani 1 1 d . . .
C2 C 0.5594(11) 0.4558(11) 0.4076(11) 0.039(2) Uani 1 1 d . A .
C3 C 0.5884(9) 0.5767(12) 0.3987(10) 0.042(3) Uani 1 1 d . . .
C4 C 0.4973(12) 0.6285(13) 0.4618(12) 0.036(3) Uani 1 1 d . A .
C5 C 0.4141(9) 0.5526(10) 0.5092(9) 0.035(2) Uani 1 1 d . A .
C6 C 0.3266(10) 0.5979(10) 0.5714(11) 0.044(3) Uani 1 1 d . . .
H6 H 0.2721 0.5504 0.6050 0.052 Uiso 1 1 calc R A .
C7 C 0.3206(12) 0.7171(12) 0.5836(12) 0.053(3) Uani 1 1 d . A .
H7 H 0.2594 0.7459 0.6237 0.063 Uiso 1 1 calc R . .
C8 C 0.4038(13) 0.7941(12) 0.5374(14) 0.046(3) Uani 1 1 d . . .
H8 H 0.3987 0.8735 0.5488 0.055 Uiso 1 1 calc R A .
C9 C 0.4957(11) 0.7504(11) 0.4732(12) 0.048(3) Uani 1 1 d . A .
C10 C 0.5818(14) 0.8129(14) 0.4188(14) 0.047(4) Uani 1 1 d . . .
H10 H 0.5810 0.8907 0.4216 0.057 Uiso 1 1 calc R A .
C11 C 0.6668(14) 0.7612(14) 0.3618(13) 0.063(4) Uani 1 1 d . A .
H11 H 0.7242 0.8063 0.3280 0.076 Uiso 1 1 calc R . .
C12 C 0.6718(13) 0.6434(15) 0.3519(13) 0.050(4) Uani 1 1 d . A .
H12 H 0.7323 0.6118 0.3132 0.060 Uiso 1 1 calc R . .
C13 C 0.7203(9) 0.3892(9) 0.3243(8) 0.028(2) Uani 1 1 d . . .
C14 C 0.8485(9) 0.4777(9) 0.3999(9) 0.033(2) Uani 1 1 d . A .
C15 C 0.9510(10) 0.5079(10) 0.3425(9) 0.040(2) Uani 1 1 d . . .
H15 H 1.0368 0.5673 0.3907 0.048 Uiso 1 1 calc R A .
C16 C 0.9327(11) 0.4545(10) 0.2179(10) 0.040(2) Uani 1 1 d . A .
C17 C 0.8058(10) 0.3603(10) 0.1461(10) 0.041(2) Uani 1 1 d . . .
H17 H 0.7930 0.3196 0.0620 0.050 Uiso 1 1 calc R A .
C18 C 0.6977(10) 0.3249(10) 0.1954(9) 0.036(2) Uani 1 1 d . A .
C19 C 0.8750(10) 0.5372(10) 0.5382(9) 0.039(2) Uani 1 1 d . . .
H19 H 0.7881 0.5075 0.5580 0.047 Uiso 1 1 calc R A .
C20 C 0.9375(15) 0.6896(13) 0.6077(12) 0.063(3) Uani 1 1 d . A .
H20A H 0.8789 0.7233 0.5836 0.075 Uiso 1 1 calc R . .
H20B H 1.0220 0.7226 0.5870 0.075 Uiso 1 1 calc R . .
C21 C 0.9617(17) 0.7432(15) 0.7455(13) 0.073(4) Uani 1 1 d . . .
H21A H 1.0080 0.8404 0.7867 0.087 Uiso 1 1 calc R A .
H21B H 0.8761 0.7206 0.7673 0.087 Uiso 1 1 calc R . .
C22 C 1.0401(16) 0.6884(14) 0.7872(12) 0.070(4) Uani 1 1 d . A .
H22A H 1.0448 0.7185 0.8731 0.084 Uiso 1 1 calc R . .
H22B H 1.1306 0.7234 0.7777 0.084 Uiso 1 1 calc R . .
C23 C 0.982(2) 0.5339(17) 0.7180(14) 0.074(5) Uani 1 1 d . . .
H23A H 0.8974 0.4985 0.7377 0.089 Uiso 1 1 calc R A .
H23B H 1.0428 0.5037 0.7441 0.089 Uiso 1 1 calc R . .
C24 C 0.9593(15) 0.4784(13) 0.5792(12) 0.054(4) Uani 1 1 d . A .
H24A H 1.0449 0.5021 0.5576 0.065 Uiso 1 1 calc R . .
H24B H 0.9136 0.3811 0.5381 0.065 Uiso 1 1 calc R . .
C25 C 1.0459(10) 0.4935(12) 0.1573(10) 0.046(3) Uani 1 1 d . . .
H25 H 1.0176 0.4206 0.0731 0.055 Uiso 1 1 calc R A .
C26 C 1.1816(12) 0.5062(15) 0.2090(14) 0.064(3) Uani 1 1 d . A .
H26A H 1.2110 0.5729 0.2945 0.076 Uiso 1 1 calc R . .
H26B H 1.1722 0.4207 0.2028 0.076 Uiso 1 1 calc R . .
C27 C 1.2840(13) 0.5451(14) 0.1458(13) 0.062(3) Uani 1 1 d . . .
H27A H 1.2587 0.4740 0.0621 0.074 Uiso 1 1 calc R A .
H27B H 1.3685 0.5542 0.1840 0.074 Uiso 1 1 calc R . .
C28 C 1.3030(14) 0.6754(15) 0.1470(16) 0.075(4) Uani 1 1 d . A .
H28A H 1.3681 0.6941 0.1008 0.090 Uiso 1 1 calc R . .
H28B H 1.3364 0.7489 0.2299 0.090 Uiso 1 1 calc R . .
C29 C 1.1692(18) 0.664(2) 0.091(2) 0.105(7) Uani 1 1 d . . .
H29A H 1.1439 0.6002 0.0050 0.126 Uiso 1 1 calc R A .
H29B H 1.1799 0.7507 0.1001 0.126 Uiso 1 1 calc R . .
C30 C 1.0567(17) 0.6182(19) 0.1503(19) 0.087(5) Uani 1 1 d . A .
H30A H 1.0726 0.6906 0.2317 0.105 Uiso 1 1 calc R . .
H30B H 0.9722 0.6000 0.1038 0.105 Uiso 1 1 calc R . .
C31 C 0.5572(11) 0.2220(10) 0.1171(10) 0.048(3) Uani 1 1 d . . .
H31 H 0.5020 0.1995 0.1698 0.057 Uiso 1 1 calc R A .
C32 C 0.5595(18) 0.0937(16) 0.0187(18) 0.090(6) Uani 1 1 d . A .
H32A H 0.6025 0.0577 0.0566 0.108 Uiso 1 1 calc R . .
H32B H 0.6137 0.1155 -0.0340 0.108 Uiso 1 1 calc R . .
C33 C 0.419(2) -0.017(2) -0.061(2) 0.105(8) Uani 1 1 d . . .
H33A H 0.4272 -0.0951 -0.1242 0.126 Uiso 1 1 calc R A .
H33B H 0.3643 -0.0454 -0.0113 0.126 Uiso 1 1 calc R . .
C34 C 0.3560(17) 0.047(2) -0.1167(19) 0.108(7) Uani 1 1 d . A .
H34A H 0.4062 0.0635 -0.1736 0.129 Uiso 1 1 calc R . .
H34B H 0.2652 -0.0167 -0.1623 0.129 Uiso 1 1 calc R . .
C35 C 0.3526(17) 0.1756(18) -0.026(2) 0.109(7) Uani 1 1 d . . .
H35A H 0.2910 0.1579 0.0235 0.130 Uiso 1 1 calc R A .
H35B H 0.3207 0.2148 -0.0677 0.130 Uiso 1 1 calc R . .
C36 C 0.4906(14) 0.2731(14) 0.0548(16) 0.077(5) Uani 1 1 d . A .
H36A H 0.5474 0.2997 0.0058 0.092 Uiso 1 1 calc R . .
H36B H 0.4839 0.3532 0.1162 0.092 Uiso 1 1 calc R . .
C37 C 0.3011(11) 0.3114(10) 0.5575(10) 0.039(2) Uani 1 1 d . . .
C38 C 0.3260(10) 0.3669(9) 0.6816(9) 0.036(2) Uani 1 1 d . A .
C39 C 0.2221(11) 0.3343(11) 0.7335(10) 0.043(2) Uani 1 1 d . . .
H39 H 0.2396 0.3742 0.8178 0.052 Uiso 1 1 calc R A .
C40 C 0.0909(10) 0.2444(10) 0.6674(9) 0.037(2) Uani 1 1 d . A .
C41 C 0.0685(11) 0.1917(11) 0.5428(10) 0.043(3) Uani 1 1 d . . .
H41 H -0.0186 0.1351 0.4964 0.051 Uiso 1 1 calc R A .
C42 C 0.1682(10) 0.2185(10) 0.4834(9) 0.037(2) Uani 1 1 d . A .
C43 C 0.4671(10) 0.4656(11) 0.7624(10) 0.051(3) Uani 1 1 d . . .
H43 H 0.5250 0.4845 0.7100 0.062 Uiso 1 1 calc R A .
C44 C 0.4710(14) 0.5992(13) 0.8592(15) 0.081(5) Uani 1 1 d . A .
H44A H 0.4414 0.6424 0.8204 0.097 Uiso 1 1 calc R . .
H44B H 0.4107 0.5833 0.9100 0.097 Uiso 1 1 calc R . .
C45 C 0.6126(18) 0.6908(17) 0.9372(18) 0.096(6) Uani 1 1 d . . .
H45A H 0.6708 0.7105 0.8862 0.115 Uiso 1 1 calc R A .
H45B H 0.6131 0.7752 0.9981 0.115 Uiso 1 1 calc R . .
C46 C 0.6651(19) 0.635(3) 0.9967(17) 0.127(10) Uani 1 1 d . A .
H46A H 0.6100 0.6190 1.0511 0.152 Uiso 1 1 calc R . .
H46B H 0.7550 0.6981 1.0451 0.152 Uiso 1 1 calc R . .
C47 C 0.6688(17) 0.496(3) 0.900(2) 0.121(10) Uani 1 1 d . . .
H47A H 0.7291 0.5118 0.8492 0.145 Uiso 1 1 calc R A .
H47B H 0.7005 0.4567 0.9420 0.145 Uiso 1 1 calc R . .
C48 C 0.5213(15) 0.3961(18) 0.8184(17) 0.078(5) Uani 1 1 d . A .
H48A H 0.5225 0.3144 0.7543 0.093 Uiso 1 1 calc R . .
H48B H 0.4635 0.3719 0.8679 0.093 Uiso 1 1 calc R . .
C49 C -0.0176(10) 0.2078(11) 0.7327(10) 0.043(2) Uani 1 1 d . . .
H49 H 0.0004 0.2893 0.8095 0.051 Uiso 1 1 calc R A .
C50 C -0.0078(16) 0.1037(18) 0.7645(16) 0.077(4) Uani 1 1 d . A .
H50A H 0.0803 0.1387 0.8153 0.092 Uiso 1 1 calc R . .
H50B H -0.0186 0.0235 0.6906 0.092 Uiso 1 1 calc R . .
C51 C -0.1148(19) 0.0665(19) 0.8317(17) 0.089(5) Uani 1 1 d . . .
H51A H -0.0987 0.1447 0.9093 0.106 Uiso 1 1 calc R A .
H51B H -0.1085 -0.0032 0.8475 0.106 Uiso 1 1 calc R . .
C52 C -0.2580(16) 0.0156(16) 0.7562(15) 0.081(5) Uani 1 1 d . A .
H52A H -0.2759 -0.0637 0.6789 0.097 Uiso 1 1 calc R . .
H52B H -0.3243 -0.0078 0.7999 0.097 Uiso 1 1 calc R . .
C53 C -0.2651(15) 0.1243(18) 0.7358(17) 0.083(5) Uani 1 1 d . . .
H53A H -0.2485 0.2028 0.8134 0.099 Uiso 1 1 calc R A .
H53B H -0.3540 0.0955 0.6896 0.099 Uiso 1 1 calc R . .
C54 C -0.1592(12) 0.1611(15) 0.6651(13) 0.059(3) Uani 1 1 d . A .
H54A H -0.1787 0.0831 0.5864 0.071 Uiso 1 1 calc R . .
H54B H -0.1657 0.2319 0.6512 0.071 Uiso 1 1 calc R . .
C55 C 0.1367(10) 0.1555(9) 0.3449(9) 0.040(2) Uani 1 1 d . . .
H55 H 0.2219 0.1848 0.3223 0.048 Uiso 1 1 calc R A .
C56 C 0.0778(18) 0.0021(14) 0.2819(14) 0.062(4) Uani 1 1 d . A .
H56A H -0.0025 -0.0299 0.3085 0.075 Uiso 1 1 calc R . .
H56B H 0.1418 -0.0264 0.3060 0.075 Uiso 1 1 calc R . .
C57 C 0.043(2) -0.0629(15) 0.1407(14) 0.071(5) Uani 1 1 d . . .
H57A H -0.0004 -0.1600 0.1044 0.085 Uiso 1 1 calc R A .
H57B H 0.1235 -0.0395 0.1122 0.085 Uiso 1 1 calc R . .
C58 C -0.0552(18) -0.0091(14) 0.1024(12) 0.083(5) Uani 1 1 d . A .
H58A H -0.0760 -0.0466 0.0148 0.099 Uiso 1 1 calc R . .
H58B H -0.1381 -0.0368 0.1271 0.099 Uiso 1 1 calc R . .
C59 C 0.011(2) 0.1412(14) 0.1626(12) 0.076(5) Uani 1 1 d . . .
H59A H -0.0486 0.1745 0.1398 0.092 Uiso 1 1 calc R A .
H59B H 0.0916 0.1677 0.1339 0.092 Uiso 1 1 calc R . .
C60 C 0.0484(16) 0.2045(13) 0.2997(11) 0.060(3) Uani 1 1 d . A .
H60A H 0.0937 0.3013 0.3342 0.072 Uiso 1 1 calc R . .
H60B H -0.0331 0.1855 0.3286 0.072 Uiso 1 1 calc R . .
C61 C 0.604(6) 0.079(7) 0.335(9) 0.067(17) Uani 0.60(2) 1 d P A 1
H61A H 0.6981 0.1274 0.3451 0.101 Uiso 0.60(2) 1 calc PR A 1
H61B H 0.5612 0.0279 0.2497 0.101 Uiso 0.60(2) 1 calc PR A 1
H61C H 0.5916 0.0201 0.3686 0.101 Uiso 0.60(2) 1 calc PR A 1
C61' C 0.447(10) 0.038(10) 0.447(11) 0.07(2) Uani 0.40(2) 1 d P A 2
H61D H 0.4989 -0.0134 0.4171 0.101 Uiso 0.40(2) 1 calc PR A 2
H61E H 0.3547 -0.0163 0.4039 0.101 Uiso 0.40(2) 1 calc PR A 2
H61F H 0.4533 0.0658 0.5324 0.101 Uiso 0.40(2) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C61 2.07(8) . ?
Pd1 Cl1' 2.07(3) . ?
Pd1 N2 2.115(11) . ?
Pd1 N1 2.160(11) . ?
Pd1 Cl1 2.161(19) . ?
Pd1 C61' 2.18(10) . ?
N1 C1 1.462(15) . ?
N1 C37 1.551(16) . ?
N2 C2 1.323(17) . ?
N2 C13 1.368(15) . ?
C1 C2 1.299(16) . ?
C1 C5 1.396(14) . ?
C2 C3 1.441(16) . ?
C3 C12 1.338(18) . ?
C3 C4 1.446(17) . ?
C4 C5 1.407(17) . ?
C4 C9 1.426(17) . ?
C5 C6 1.375(16) . ?
C6 C7 1.408(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.403(13) . ?
C13 C18 1.422(13) . ?
C14 C15 1.392(14) . ?
C14 C19 1.530(13) . ?
C15 C16 1.381(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(15) . ?
C16 C25 1.530(15) . ?
C17 C18 1.386(15) . ?
C17 H17 0.9300 . ?
C18 C31 1.533(14) . ?
C19 C20 1.515(17) . ?
C19 C24 1.535(18) . ?
C19 H19 0.9800 . ?
C20 C21 1.53(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.54(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.54(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.51(2) . ?
C25 C26 1.523(16) . ?
C25 H25 0.9800 . ?
C26 C27 1.468(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.51(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.53(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.53(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.487(19) . ?
C31 C32 1.52(2) . ?
C31 H31 0.9800 . ?
C32 C33 1.56(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.54(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.49(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.511(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.370(14) . ?
C37 C42 1.441(15) . ?
C38 C39 1.364(15) . ?
C38 C43 1.538(13) . ?
C39 C40 1.398(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(14) . ?
C40 C49 1.526(15) . ?
C41 C42 1.378(15) . ?
C41 H41 0.9300 . ?
C42 C55 1.529(14) . ?
C43 C44 1.525(19) . ?
C43 C48 1.54(2) . ?
C43 H43 0.9800 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.42(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.60(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.59(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.514(19) . ?
C49 C54 1.515(16) . ?
C49 H49 0.9800 . ?
C50 C51 1.53(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.56(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.47(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.56(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.500(17) . ?
C55 C56 1.526(18) . ?
C55 H55 0.9800 . ?
C56 C57 1.56(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.58(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.50(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.514(18) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?

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
C61 Pd1 Cl1' 13.7(17) . . ?
C61 Pd1 N2 102.0(18) . . ?
Cl1' Pd1 N2 93.2(8) . . ?
C61 Pd1 N1 171(2) . . ?
Cl1' Pd1 N1 170.9(7) . . ?
N2 Pd1 N1 77.8(5) . . ?
C61 Pd1 Cl1 80.4(18) . . ?
Cl1' Pd1 Cl1 89.4(7) . . ?
N2 Pd1 Cl1 177.4(6) . . ?
N1 Pd1 Cl1 99.7(5) . . ?
C61 Pd1 C61' 67(2) . . ?
Cl1' Pd1 C61' 76.1(18) . . ?
N2 Pd1 C61' 168.8(19) . . ?
N1 Pd1 C61' 113.0(18) . . ?
Cl1 Pd1 C61' 13.5(18) . . ?
C1 N1 C37 127.4(10) . . ?
C1 N1 Pd1 109.8(8) . . ?
C37 N1 Pd1 122.3(8) . . ?
C2 N2 C13 117.0(10) . . ?
C2 N2 Pd1 112.5(9) . . ?
C13 N2 Pd1 130.4(8) . . ?
C2 C1 C5 124.9(10) . . ?
C2 C1 N1 115.7(9) . . ?
C5 C1 N1 119.3(9) . . ?
C1 C2 N2 123.9(11) . . ?
C1 C2 C3 102.5(10) . . ?
N2 C2 C3 133.4(11) . . ?
C12 C3 C2 137.3(12) . . ?
C12 C3 C4 120.1(12) . . ?
C2 C3 C4 102.6(9) . . ?
C5 C4 C9 123.7(12) . . ?
C5 C4 C3 116.4(11) . . ?
C9 C4 C3 119.9(11) . . ?
C6 C5 C1 147.4(10) . . ?
C6 C5 C4 118.9(10) . . ?
C1 C5 C4 93.6(9) . . ?
C5 C6 C7 119.2(11) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 122.3(11) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 119.9(11) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 126.9(11) . . ?
C10 C9 C4 117.2(12) . . ?
C8 C9 C4 115.9(11) . . ?
C11 C10 C9 120.7(13) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 122.9(13) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C3 C12 C11 119.1(13) . . ?
C3 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N2 C13 C14 119.4(9) . . ?
N2 C13 C18 118.7(9) . . ?
C14 C13 C18 121.9(9) . . ?
C15 C14 C13 116.5(9) . . ?
C15 C14 C19 121.6(8) . . ?
C13 C14 C19 121.9(9) . . ?
C16 C15 C14 123.7(9) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 117.8(10) . . ?
C15 C16 C25 122.7(9) . . ?
C17 C16 C25 119.5(10) . . ?
C18 C17 C16 122.3(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 117.5(8) . . ?
C17 C18 C31 122.7(9) . . ?
C13 C18 C31 119.7(9) . . ?
C20 C19 C14 114.1(9) . . ?
C20 C19 C24 111.4(10) . . ?
C14 C19 C24 109.7(9) . . ?
C20 C19 H19 107.1 . . ?
C14 C19 H19 107.1 . . ?
C24 C19 H19 107.1 . . ?
C19 C20 C21 111.7(12) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 112.5(12) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 113.0(13) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 111.8(13) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 110.0(12) . . ?
C19 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 111.7(11) . . ?
C30 C25 C16 109.9(10) . . ?
C26 C25 C16 116.6(10) . . ?
C30 C25 H25 105.9 . . ?
C26 C25 H25 105.9 . . ?
C16 C25 H25 105.9 . . ?
C27 C26 C25 112.6(11) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 113.1(12) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 109.4(12) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 112.8(14) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C25 C30 C29 112.8(14) . . ?
C25 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 106.7(13) . . ?
C36 C31 C18 113.0(9) . . ?
C32 C31 C18 111.9(11) . . ?
C36 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
C18 C31 H31 108.4 . . ?
C31 C32 C33 114.4(15) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 105.9(17) . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 114.2(17) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 110.4(16) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 115.7(13) . . ?
C31 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C31 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C42 120.5(10) . . ?
C38 C37 N1 124.0(10) . . ?
C42 C37 N1 115.5(9) . . ?
C39 C38 C37 118.7(9) . . ?
C39 C38 C43 119.8(9) . . ?
C37 C38 C43 121.4(9) . . ?
C38 C39 C40 123.9(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 116.1(10) . . ?
C41 C40 C49 123.6(9) . . ?
C39 C40 C49 120.3(9) . . ?
C42 C41 C40 123.5(9) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C41 C42 C37 117.2(9) . . ?
C41 C42 C55 120.8(9) . . ?
C37 C42 C55 121.9(9) . . ?
C44 C43 C38 112.8(10) . . ?
C44 C43 C48 112.1(12) . . ?
C38 C43 C48 108.7(10) . . ?
C44 C43 H43 107.7 . . ?
C38 C43 H43 107.7 . . ?
C48 C43 H43 107.7 . . ?
C45 C44 C43 110.0(14) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 113.6(16) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 111.0(15) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 108.4(18) . . ?
C48 C47 H47A 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C43 C48 C47 109.3(15) . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C54 110.1(10) . . ?
C50 C49 C40 110.4(10) . . ?
C54 C49 C40 114.9(9) . . ?
C50 C49 H49 107.0 . . ?
C54 C49 H49 107.0 . . ?
C40 C49 H49 107.0 . . ?
C49 C50 C51 111.4(12) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.4(14) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 108.0(12) . . ?
C53 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 109.9(13) . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C49 C54 C53 112.4(11) . . ?
C49 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C60 C55 C56 111.1(10) . . ?
C60 C55 C42 112.0(9) . . ?
C56 C55 C42 112.3(9) . . ?
C60 C55 H55 107.0 . . ?
C56 C55 H55 107.0 . . ?
C42 C55 H55 107.0 . . ?
C55 C56 C57 112.6(12) . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 108.8(13) . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C59 C58 C57 109.0(13) . . ?
C59 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 111.9(12) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C55 C60 C59 113.7(12) . . ?
C55 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C55 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
Pd1 C61 H61A 109.5 . . ?
Pd1 C61 H61B 109.5 . . ?
Pd1 C61 H61C 109.5 . . ?
Pd1 C61' H61D 109.5 . . ?
Pd1 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
Pd1 C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 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
C61 Pd1 N1 C1 -93(11) . . . . ?
Cl1' Pd1 N1 C1 3(7) . . . . ?
N2 Pd1 N1 C1 -3.8(7) . . . . ?
Cl1 Pd1 N1 C1 176.9(9) . . . . ?
C61' Pd1 N1 C1 179(4) . . . . ?
C61 Pd1 N1 C37 95(11) . . . . ?
Cl1' Pd1 N1 C37 -169(6) . . . . ?
N2 Pd1 N1 C37 -175.9(10) . . . . ?
Cl1 Pd1 N1 C37 4.8(11) . . . . ?
C61' Pd1 N1 C37 7(4) . . . . ?
C61 Pd1 N2 C2 171(2) . . . . ?
Cl1' Pd1 N2 C2 -178.7(12) . . . . ?
N1 Pd1 N2 C2 0.3(8) . . . . ?
Cl1 Pd1 N2 C2 15(17) . . . . ?
C61' Pd1 N2 C2 165(16) . . . . ?
C61 Pd1 N2 C13 -13(2) . . . . ?
Cl1' Pd1 N2 C13 -2.8(14) . . . . ?
N1 Pd1 N2 C13 176.2(11) . . . . ?
Cl1 Pd1 N2 C13 -169(16) . . . . ?
C61' Pd1 N2 C13 -19(16) . . . . ?
C37 N1 C1 C2 178.7(11) . . . . ?
Pd1 N1 C1 C2 7.1(12) . . . . ?
C37 N1 C1 C5 -5.3(17) . . . . ?
Pd1 N1 C1 C5 -176.9(7) . . . . ?
C5 C1 C2 N2 176.4(11) . . . . ?
N1 C1 C2 N2 -7.9(16) . . . . ?
C5 C1 C2 C3 0.9(14) . . . . ?
N1 C1 C2 C3 176.7(9) . . . . ?
C13 N2 C2 C1 -172.4(10) . . . . ?
Pd1 N2 C2 C1 4.1(14) . . . . ?
C13 N2 C2 C3 1.5(19) . . . . ?
Pd1 N2 C2 C3 178.0(10) . . . . ?
C1 C2 C3 C12 178.8(13) . . . . ?
N2 C2 C3 C12 4(2) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
N2 C2 C3 C4 -175.2(13) . . . . ?
C12 C3 C4 C5 -179.4(11) . . . . ?
C2 C3 C4 C5 -0.1(13) . . . . ?
C12 C3 C4 C9 0.5(17) . . . . ?
C2 C3 C4 C9 179.9(10) . . . . ?
C2 C1 C5 C6 -178.8(15) . . . . ?
N1 C1 C5 C6 6(2) . . . . ?
C2 C1 C5 C4 -0.9(13) . . . . ?
N1 C1 C5 C4 -176.5(10) . . . . ?
C9 C4 C5 C6 -0.8(17) . . . . ?
C3 C4 C5 C6 179.2(10) . . . . ?
C9 C4 C5 C1 -179.4(11) . . . . ?
C3 C4 C5 C1 0.5(12) . . . . ?
C1 C5 C6 C7 179.0(14) . . . . ?
C4 C5 C6 C7 1.4(16) . . . . ?
C5 C6 C7 C8 -1.9(18) . . . . ?
C6 C7 C8 C9 1.6(19) . . . . ?
C7 C8 C9 C10 177.9(13) . . . . ?
C7 C8 C9 C4 -0.8(18) . . . . ?
C5 C4 C9 C10 -178.4(11) . . . . ?
C3 C4 C9 C10 1.6(17) . . . . ?
C5 C4 C9 C8 0.4(18) . . . . ?
C3 C4 C9 C8 -179.5(11) . . . . ?
C8 C9 C10 C11 178.8(13) . . . . ?
C4 C9 C10 C11 -2.5(19) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C2 C3 C12 C11 179.2(13) . . . . ?
C4 C3 C12 C11 -1.8(18) . . . . ?
C10 C11 C12 C3 1(2) . . . . ?
C2 N2 C13 C14 82.5(13) . . . . ?
Pd1 N2 C13 C14 -93.2(12) . . . . ?
C2 N2 C13 C18 -95.7(12) . . . . ?
Pd1 N2 C13 C18 88.6(12) . . . . ?
N2 C13 C14 C15 -173.1(9) . . . . ?
C18 C13 C14 C15 5.0(13) . . . . ?
N2 C13 C14 C19 7.4(14) . . . . ?
C18 C13 C14 C19 -174.5(8) . . . . ?
C13 C14 C15 C16 -0.9(15) . . . . ?
C19 C14 C15 C16 178.6(9) . . . . ?
C14 C15 C16 C17 -3.3(16) . . . . ?
C14 C15 C16 C25 177.5(10) . . . . ?
C15 C16 C17 C18 3.6(16) . . . . ?
C25 C16 C17 C18 -177.2(10) . . . . ?
C16 C17 C18 C13 0.2(15) . . . . ?
C16 C17 C18 C31 179.5(10) . . . . ?
N2 C13 C18 C17 173.4(10) . . . . ?
C14 C13 C18 C17 -4.7(14) . . . . ?
N2 C13 C18 C31 -5.9(14) . . . . ?
C14 C13 C18 C31 176.0(9) . . . . ?
C15 C14 C19 C20 57.6(13) . . . . ?
C13 C14 C19 C20 -122.9(11) . . . . ?
C15 C14 C19 C24 -68.1(13) . . . . ?
C13 C14 C19 C24 111.3(11) . . . . ?
C14 C19 C20 C21 -179.9(10) . . . . ?
C24 C19 C20 C21 -55.1(15) . . . . ?
C19 C20 C21 C22 54.4(17) . . . . ?
C20 C21 C22 C23 -53.1(19) . . . . ?
C21 C22 C23 C24 53(2) . . . . ?
C20 C19 C24 C23 54.8(15) . . . . ?
C14 C19 C24 C23 -177.9(11) . . . . ?
C22 C23 C24 C19 -53.1(19) . . . . ?
C15 C16 C25 C30 -86.6(14) . . . . ?
C17 C16 C25 C30 94.2(14) . . . . ?
C15 C16 C25 C26 41.8(16) . . . . ?
C17 C16 C25 C26 -137.3(11) . . . . ?
C30 C25 C26 C27 -51.9(17) . . . . ?
C16 C25 C26 C27 -179.5(11) . . . . ?
C25 C26 C27 C28 57.0(17) . . . . ?
C26 C27 C28 C29 -56.6(18) . . . . ?
C27 C28 C29 C30 53(2) . . . . ?
C26 C25 C30 C29 48(2) . . . . ?
C16 C25 C30 C29 179.5(14) . . . . ?
C28 C29 C30 C25 -50(2) . . . . ?
C17 C18 C31 C36 -71.2(15) . . . . ?
C13 C18 C31 C36 108.0(13) . . . . ?
C17 C18 C31 C32 49.3(16) . . . . ?
C13 C18 C31 C32 -131.5(13) . . . . ?
C36 C31 C32 C33 -58(2) . . . . ?
C18 C31 C32 C33 177.6(17) . . . . ?
C31 C32 C33 C34 58(2) . . . . ?
C32 C33 C34 C35 -54(2) . . . . ?
C33 C34 C35 C36 53(2) . . . . ?
C32 C31 C36 C35 55(2) . . . . ?
C18 C31 C36 C35 178.9(15) . . . . ?
C34 C35 C36 C31 -54(3) . . . . ?
C1 N1 C37 C38 -80.3(15) . . . . ?
Pd1 N1 C37 C38 90.3(12) . . . . ?
C1 N1 C37 C42 101.5(13) . . . . ?
Pd1 N1 C37 C42 -87.8(11) . . . . ?
C42 C37 C38 C39 -1.1(15) . . . . ?
N1 C37 C38 C39 -179.2(10) . . . . ?
C42 C37 C38 C43 179.6(10) . . . . ?
N1 C37 C38 C43 1.5(16) . . . . ?
C37 C38 C39 C40 1.5(17) . . . . ?
C43 C38 C39 C40 -179.2(11) . . . . ?
C38 C39 C40 C41 -2.5(17) . . . . ?
C38 C39 C40 C49 176.6(10) . . . . ?
C39 C40 C41 C42 3.1(17) . . . . ?
C49 C40 C41 C42 -175.9(11) . . . . ?
C40 C41 C42 C37 -2.8(17) . . . . ?
C40 C41 C42 C55 179.3(10) . . . . ?
C38 C37 C42 C41 1.7(15) . . . . ?
N1 C37 C42 C41 180.0(10) . . . . ?
C38 C37 C42 C55 179.6(9) . . . . ?
N1 C37 C42 C55 -2.2(14) . . . . ?
C39 C38 C43 C44 -54.7(15) . . . . ?
C37 C38 C43 C44 124.6(12) . . . . ?
C39 C38 C43 C48 70.2(14) . . . . ?
C37 C38 C43 C48 -110.5(13) . . . . ?
C38 C43 C44 C45 179.0(13) . . . . ?
C48 C43 C44 C45 55.9(18) . . . . ?
C43 C44 C45 C46 -59(2) . . . . ?
C44 C45 C46 C47 59(2) . . . . ?
C45 C46 C47 C48 -57(2) . . . . ?
C44 C43 C48 C47 -56.0(19) . . . . ?
C38 C43 C48 C47 178.7(15) . . . . ?
C46 C47 C48 C43 54(2) . . . . ?
C41 C40 C49 C50 99.5(14) . . . . ?
C39 C40 C49 C50 -79.5(14) . . . . ?
C41 C40 C49 C54 -25.7(17) . . . . ?
C39 C40 C49 C54 155.3(11) . . . . ?
C54 C49 C50 C51 -52.8(17) . . . . ?
C40 C49 C50 C51 179.3(12) . . . . ?
C49 C50 C51 C52 56.4(19) . . . . ?
C50 C51 C52 C53 -60.1(18) . . . . ?
C51 C52 C53 C54 60.0(17) . . . . ?
C50 C49 C54 C53 54.1(16) . . . . ?
C40 C49 C54 C53 179.6(12) . . . . ?
C52 C53 C54 C49 -59.6(17) . . . . ?
C41 C42 C55 C60 65.4(13) . . . . ?
C37 C42 C55 C60 -112.3(12) . . . . ?
C41 C42 C55 C56 -60.4(15) . . . . ?
C37 C42 C55 C56 121.8(12) . . . . ?
C60 C55 C56 C57 52.3(17) . . . . ?
C42 C55 C56 C57 178.7(13) . . . . ?
C55 C56 C57 C58 -55.5(19) . . . . ?
C56 C57 C58 C59 57.8(19) . . . . ?
C57 C58 C59 C60 -58(2) . . . . ?
C56 C55 C60 C59 -51.8(16) . . . . ?
C42 C55 C60 C59 -178.3(11) . . . . ?
C58 C59 C60 C55 57(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         3.874
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_181119b
_database_code_depnum_ccdc_archive 'CCDC 1951644'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H76 Br2 N2 Ni'
_chemical_formula_weight         1043.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   16.6310(14)
_cell_length_b                   15.6730(13)
_cell_length_c                   22.5127(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.756(2)
_cell_angle_gamma                90.00
_cell_volume                     5783.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3657
_cell_measurement_theta_min      2.249
_cell_measurement_theta_max      18.694

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29124
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10198
_reflns_number_gt                3806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0094P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10198
_refine_ls_number_parameters     624
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.250
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60582(4) 0.25511(5) 0.24535(3) 0.0623(3) Uani 1 1 d . . .
Br1 Br 0.63345(4) 0.17428(4) 0.16569(3) 0.0922(3) Uani 1 1 d . . .
Br2 Br 0.62035(4) 0.19565(4) 0.33983(3) 0.0987(3) Uani 1 1 d . . .
N1 N 0.5035(2) 0.3252(3) 0.21831(18) 0.0470(12) Uani 1 1 d . . .
N2 N 0.6600(3) 0.3703(3) 0.24343(18) 0.0448(12) Uani 1 1 d . . .
C1 C 0.5194(3) 0.4042(4) 0.2130(2) 0.0419(15) Uani 1 1 d . . .
C2 C 0.6082(3) 0.4299(4) 0.2278(2) 0.0415(15) Uani 1 1 d . . .
C3 C 0.6116(3) 0.5214(4) 0.2180(2) 0.0450(15) Uani 1 1 d . . .
C4 C 0.5290(3) 0.5479(4) 0.1994(2) 0.0465(15) Uani 1 1 d . . .
C5 C 0.4718(3) 0.4807(4) 0.1964(2) 0.0453(15) Uani 1 1 d . . .
C6 C 0.3900(3) 0.4987(4) 0.1793(2) 0.0670(19) Uani 1 1 d . . .
H6 H 0.3508 0.4559 0.1768 0.080 Uiso 1 1 calc R . .
C7 C 0.3682(4) 0.5835(4) 0.1659(3) 0.078(2) Uani 1 1 d . . .
H7 H 0.3131 0.5964 0.1545 0.093 Uiso 1 1 calc R . .
C8 C 0.4234(4) 0.6484(4) 0.1686(3) 0.078(2) Uani 1 1 d . . .
H8 H 0.4054 0.7036 0.1587 0.094 Uiso 1 1 calc R . .
C9 C 0.5078(4) 0.6323(4) 0.1863(3) 0.0601(18) Uani 1 1 d . . .
C10 C 0.5725(4) 0.6923(4) 0.1931(2) 0.0670(18) Uani 1 1 d . . .
H10 H 0.5615 0.7498 0.1855 0.080 Uiso 1 1 calc R . .
C11 C 0.6512(4) 0.6657(4) 0.2110(3) 0.0689(19) Uani 1 1 d . . .
H11 H 0.6926 0.7062 0.2147 0.083 Uiso 1 1 calc R . .
C12 C 0.6725(3) 0.5810(4) 0.2239(2) 0.0575(17) Uani 1 1 d . . .
H12 H 0.7267 0.5654 0.2361 0.069 Uiso 1 1 calc R . .
C13 C 0.4192(3) 0.2968(3) 0.2023(3) 0.0497(16) Uani 1 1 d . A .
C14 C 0.3739(4) 0.2869(3) 0.2476(3) 0.0563(17) Uani 1 1 d . . .
C15 C 0.2906(4) 0.2656(4) 0.2292(3) 0.0712(19) Uani 1 1 d . A .
H15 H 0.2581 0.2591 0.2587 0.085 Uiso 1 1 calc R . .
C16 C 0.2553(4) 0.2539(4) 0.1698(4) 0.079(2) Uani 1 1 d . . .
C17 C 0.3052(4) 0.2621(4) 0.1280(3) 0.076(2) Uani 1 1 d . A .
H17 H 0.2828 0.2532 0.0877 0.091 Uiso 1 1 calc R . .
C18 C 0.3878(4) 0.2830(4) 0.1418(3) 0.0648(19) Uani 1 1 d . . .
C19 C 0.4071(3) 0.3015(4) 0.3135(3) 0.0622(18) Uani 1 1 d . . .
H19 H 0.4666 0.3051 0.3172 0.075 Uiso 1 1 calc R . .
C20 C 0.3895(4) 0.2297(4) 0.3533(3) 0.100(2) Uani 1 1 d . . .
H20A H 0.4134 0.1775 0.3411 0.120 Uiso 1 1 calc R . .
H20B H 0.3310 0.2214 0.3488 0.120 Uiso 1 1 calc R . .
C21 C 0.4241(4) 0.2484(5) 0.4199(3) 0.111(3) Uani 1 1 d . . .
H21A H 0.4102 0.2017 0.4445 0.133 Uiso 1 1 calc R . .
H21B H 0.4832 0.2515 0.4249 0.133 Uiso 1 1 calc R . .
C22 C 0.3790(4) 0.3848(4) 0.3362(3) 0.094(2) Uani 1 1 d . . .
H22A H 0.3959 0.4311 0.3125 0.113 Uiso 1 1 calc R . .
H22B H 0.3198 0.3851 0.3305 0.113 Uiso 1 1 calc R . .
C23 C 0.4122(5) 0.4001(5) 0.4016(4) 0.133(3) Uani 1 1 d . . .
H23A H 0.4710 0.4069 0.4065 0.160 Uiso 1 1 calc R . .
H23B H 0.3896 0.4528 0.4143 0.160 Uiso 1 1 calc R . .
C24 C 0.3929(5) 0.3286(6) 0.4411(3) 0.126(3) Uani 1 1 d . . .
H24A H 0.4181 0.3393 0.4826 0.151 Uiso 1 1 calc R . .
H24B H 0.3344 0.3247 0.4396 0.151 Uiso 1 1 calc R . .
C25 C 0.1618(9) 0.2340(10) 0.1429(7) 0.106(3) Uani 0.527(6) 1 d PDU A 1
H25 H 0.1452 0.2402 0.0992 0.127 Uiso 0.527(6) 1 calc PR A 1
C26 C 0.1112(7) 0.2822(8) 0.1826(7) 0.126(4) Uani 0.527(6) 1 d PDU A 1
H26A H 0.1223 0.3429 0.1810 0.151 Uiso 0.527(6) 1 calc PR A 1
H26B H 0.1264 0.2636 0.2241 0.151 Uiso 0.527(6) 1 calc PR A 1
C27 C 0.0204(7) 0.2659(9) 0.1612(7) 0.128(4) Uani 0.527(6) 1 d PDU A 1
H27A H -0.0023 0.3156 0.1386 0.154 Uiso 0.527(6) 1 calc PR A 1
H27B H -0.0057 0.2618 0.1965 0.154 Uiso 0.527(6) 1 calc PR A 1
C28 C -0.0042(9) 0.1857(9) 0.1215(8) 0.161(4) Uani 0.527(6) 1 d PDU A 1
H28A H -0.0609 0.1702 0.1204 0.193 Uiso 0.527(6) 1 calc PR A 1
H28B H 0.0064 0.1930 0.0807 0.193 Uiso 0.527(6) 1 calc PR A 1
C29 C 0.0517(8) 0.1239(8) 0.1557(7) 0.117(4) Uani 0.527(6) 1 d PDU A 1
H29A H 0.0475 0.0708 0.1332 0.140 Uiso 0.527(6) 1 calc PR A 1
H29B H 0.0328 0.1127 0.1934 0.140 Uiso 0.527(6) 1 calc PR A 1
C30 C 0.1426(8) 0.1488(9) 0.1704(7) 0.116(4) Uani 0.527(6) 1 d PDU A 1
H30A H 0.1589 0.1518 0.2138 0.139 Uiso 0.527(6) 1 calc PR A 1
H30B H 0.1748 0.1044 0.1556 0.139 Uiso 0.527(6) 1 calc PR A 1
C25' C 0.1703(10) 0.2330(11) 0.1603(8) 0.106(3) Uani 0.473(6) 1 d PD A 2
H25' H 0.1530 0.2317 0.1998 0.127 Uiso 0.473(6) 1 calc PR A 2
C26' C 0.1169(8) 0.2939(9) 0.1220(8) 0.126(4) Uani 0.473(6) 1 d PD A 2
H26C H 0.1379 0.3009 0.0846 0.151 Uiso 0.473(6) 1 calc PR A 2
H26D H 0.1213 0.3488 0.1421 0.151 Uiso 0.473(6) 1 calc PR A 2
C27' C 0.0263(7) 0.2710(9) 0.1061(8) 0.128(4) Uani 0.473(6) 1 d PD A 2
H27C H 0.0122 0.2564 0.0638 0.154 Uiso 0.473(6) 1 calc PR A 2
H27D H -0.0072 0.3188 0.1144 0.154 Uiso 0.473(6) 1 calc PR A 2
C28' C 0.0121(11) 0.1896(11) 0.1480(8) 0.161(4) Uani 0.473(6) 1 d PD A 2
H28C H 0.0407 0.1938 0.1892 0.193 Uiso 0.473(6) 1 calc PR A 2
H28D H -0.0448 0.1750 0.1468 0.193 Uiso 0.473(6) 1 calc PR A 2
C29' C 0.0559(9) 0.1330(10) 0.1072(8) 0.117(4) Uani 0.473(6) 1 d PD A 2
H29C H 0.0411 0.1496 0.0653 0.140 Uiso 0.473(6) 1 calc PR A 2
H29D H 0.0424 0.0733 0.1112 0.140 Uiso 0.473(6) 1 calc PR A 2
C30' C 0.1480(9) 0.1492(10) 0.1304(8) 0.116(4) Uani 0.473(6) 1 d PD A 2
H30C H 0.1680 0.1043 0.1587 0.139 Uiso 0.473(6) 1 calc PR A 2
H30D H 0.1768 0.1440 0.0965 0.139 Uiso 0.473(6) 1 calc PR A 2
C31 C 0.4363(3) 0.2924(5) 0.0904(3) 0.075(2) Uani 1 1 d . A .
H31 H 0.4924 0.3068 0.1088 0.090 Uiso 1 1 calc R . .
C32 C 0.4402(4) 0.2062(5) 0.0585(3) 0.100(2) Uani 1 1 d . . .
H32A H 0.4624 0.1631 0.0876 0.120 Uiso 1 1 calc R A .
H32B H 0.3857 0.1887 0.0401 0.120 Uiso 1 1 calc R . .
C33 C 0.4936(4) 0.2142(5) 0.0105(4) 0.139(4) Uani 1 1 d . A .
H33A H 0.4914 0.1614 -0.0122 0.167 Uiso 1 1 calc R . .
H33B H 0.5497 0.2234 0.0296 0.167 Uiso 1 1 calc R . .
C34 C 0.4663(6) 0.2880(8) -0.0327(4) 0.165(5) Uani 1 1 d U . .
H34A H 0.5041 0.2930 -0.0609 0.198 Uiso 1 1 calc R A .
H34B H 0.4130 0.2747 -0.0556 0.198 Uiso 1 1 calc R . .
C35 C 0.4617(6) 0.3732(6) -0.0015(4) 0.166(4) Uani 1 1 d U A .
H35A H 0.5158 0.3911 0.0175 0.199 Uiso 1 1 calc R . .
H35B H 0.4395 0.4163 -0.0307 0.199 Uiso 1 1 calc R . .
C36 C 0.4073(4) 0.3627(5) 0.0453(3) 0.115(3) Uani 1 1 d . . .
H36A H 0.3523 0.3497 0.0252 0.138 Uiso 1 1 calc R A .
H36B H 0.4054 0.4161 0.0667 0.138 Uiso 1 1 calc R . .
C37 C 0.7465(3) 0.3929(3) 0.2571(3) 0.0460(16) Uani 1 1 d . B .
C38 C 0.7788(4) 0.4124(3) 0.3159(3) 0.0490(16) Uani 1 1 d . . .
C39 C 0.8610(4) 0.4329(3) 0.3280(3) 0.0647(18) Uani 1 1 d . B .
H39 H 0.8847 0.4460 0.3673 0.078 Uiso 1 1 calc R . .
C40 C 0.9097(4) 0.4345(4) 0.2831(3) 0.0680(19) Uani 1 1 d . . .
C41 C 0.8733(4) 0.4146(4) 0.2262(3) 0.0620(19) Uani 1 1 d . B .
H41 H 0.9054 0.4153 0.1962 0.074 Uiso 1 1 calc R . .
C42 C 0.7920(4) 0.3934(3) 0.2097(3) 0.0523(17) Uani 1 1 d . . .
C43 C 0.7290(3) 0.4143(4) 0.3664(3) 0.0591(17) Uani 1 1 d . . .
H43 H 0.6752 0.3913 0.3496 0.071 Uiso 1 1 calc R . .
C44 C 0.7152(3) 0.5050(4) 0.3865(3) 0.080(2) Uani 1 1 d . . .
H44A H 0.7674 0.5310 0.4023 0.096 Uiso 1 1 calc R . .
H44B H 0.6898 0.5382 0.3520 0.096 Uiso 1 1 calc R . .
C45 C 0.6616(4) 0.5070(4) 0.4344(4) 0.105(2) Uani 1 1 d . . .
H45A H 0.6581 0.5651 0.4486 0.126 Uiso 1 1 calc R . .
H45B H 0.6070 0.4887 0.4169 0.126 Uiso 1 1 calc R . .
C46 C 0.6942(5) 0.4500(6) 0.4870(3) 0.133(3) Uani 1 1 d . . .
H46A H 0.7457 0.4726 0.5077 0.159 Uiso 1 1 calc R . .
H46B H 0.6562 0.4495 0.5153 0.159 Uiso 1 1 calc R . .
C47 C 0.7067(4) 0.3604(5) 0.4668(4) 0.119(3) Uani 1 1 d . . .
H47A H 0.6545 0.3358 0.4495 0.143 Uiso 1 1 calc R . .
H47B H 0.7301 0.3261 0.5012 0.143 Uiso 1 1 calc R . .
C48 C 0.7625(4) 0.3589(4) 0.4206(3) 0.087(2) Uani 1 1 d . . .
H48A H 0.7684 0.3007 0.4074 0.104 Uiso 1 1 calc R . .
H48B H 0.8160 0.3796 0.4388 0.104 Uiso 1 1 calc R . .
C49 C 1.0045(9) 0.4325(9) 0.2934(7) 0.071(3) Uani 0.478(7) 1 d PDU B 1
H49 H 1.0264 0.3893 0.2689 0.086 Uiso 0.478(7) 1 calc PR B 1
C50 C 1.0402(9) 0.4268(12) 0.3605(7) 0.115(4) Uani 0.478(7) 1 d PDU B 1
H50A H 1.0209 0.3754 0.3775 0.138 Uiso 0.478(7) 1 calc PR B 1
H50B H 1.0226 0.4755 0.3816 0.138 Uiso 0.478(7) 1 calc PR B 1
C51 C 1.1341(10) 0.4253(13) 0.3684(10) 0.133(3) Uani 0.478(7) 1 d PDU B 1
H51A H 1.1575 0.4156 0.4103 0.159 Uiso 0.478(7) 1 calc PR B 1
H51B H 1.1519 0.3799 0.3444 0.159 Uiso 0.478(7) 1 calc PR B 1
C52 C 1.1611(8) 0.5114(10) 0.3477(7) 0.118(4) Uani 0.478(7) 1 d PDU B 1
H52A H 1.1457 0.5560 0.3735 0.142 Uiso 0.478(7) 1 calc PR B 1
H52B H 1.2200 0.5122 0.3511 0.142 Uiso 0.478(7) 1 calc PR B 1
C53 C 1.1222(10) 0.5284(13) 0.2832(9) 0.135(3) Uani 0.478(7) 1 d PDU B 1
H53A H 1.1384 0.4844 0.2573 0.162 Uiso 0.478(7) 1 calc PR B 1
H53B H 1.1409 0.5829 0.2704 0.162 Uiso 0.478(7) 1 calc PR B 1
C54 C 1.0278(9) 0.5295(8) 0.2772(8) 0.083(4) Uani 0.478(7) 1 d PDU B 1
H54A H 1.0025 0.5445 0.2365 0.099 Uiso 0.478(7) 1 calc PR B 1
H54B H 1.0105 0.5699 0.3051 0.099 Uiso 0.478(7) 1 calc PR B 1
C49' C 0.9948(7) 0.4754(9) 0.3071(6) 0.071(3) Uani 0.522(7) 1 d PD B 2
H49' H 0.9929 0.5222 0.3357 0.086 Uiso 0.522(7) 1 calc PR B 2
C50' C 1.0521(8) 0.4023(9) 0.3322(9) 0.115(4) Uani 0.522(7) 1 d PD B 2
H50C H 1.0570 0.3614 0.3006 0.138 Uiso 0.522(7) 1 calc PR B 2
H50D H 1.0311 0.3730 0.3643 0.138 Uiso 0.522(7) 1 calc PR B 2
C51' C 1.1363(10) 0.4428(12) 0.3566(8) 0.133(3) Uani 0.522(7) 1 d PD B 2
H51C H 1.1303 0.4889 0.3843 0.159 Uiso 0.522(7) 1 calc PR B 2
H51D H 1.1730 0.4005 0.3777 0.159 Uiso 0.522(7) 1 calc PR B 2
C52' C 1.1693(7) 0.4765(10) 0.3023(7) 0.118(4) Uani 0.522(7) 1 d PD B 2
H52C H 1.1710 0.4311 0.2732 0.142 Uiso 0.522(7) 1 calc PR B 2
H52D H 1.2242 0.4982 0.3146 0.142 Uiso 0.522(7) 1 calc PR B 2
C53' C 1.1131(9) 0.5475(11) 0.2743(9) 0.135(3) Uani 0.522(7) 1 d PD B 2
H53C H 1.1360 0.5762 0.2428 0.162 Uiso 0.522(7) 1 calc PR B 2
H53D H 1.1047 0.5891 0.3045 0.162 Uiso 0.522(7) 1 calc PR B 2
C54' C 1.0311(8) 0.5028(9) 0.2475(6) 0.083(4) Uani 0.522(7) 1 d PD B 2
H54C H 1.0404 0.4532 0.2238 0.099 Uiso 0.522(7) 1 calc PR B 2
H54D H 0.9945 0.5417 0.2226 0.099 Uiso 0.522(7) 1 calc PR B 2
C55 C 0.7547(3) 0.3743(4) 0.1455(3) 0.0629(18) Uani 1 1 d . B .
H55 H 0.6984 0.3556 0.1450 0.075 Uiso 1 1 calc R . .
C56 C 0.7524(4) 0.4520(4) 0.1054(3) 0.093(2) Uani 1 1 d . . .
H56A H 0.8076 0.4719 0.1053 0.112 Uiso 1 1 calc R B .
H56B H 0.7225 0.4973 0.1214 0.112 Uiso 1 1 calc R . .
C57 C 0.7119(4) 0.4320(5) 0.0414(4) 0.128(3) Uani 1 1 d . B .
H57A H 0.7135 0.4821 0.0162 0.153 Uiso 1 1 calc R . .
H57B H 0.6552 0.4170 0.0408 0.153 Uiso 1 1 calc R . .
C58 C 0.7558(5) 0.3583(7) 0.0165(3) 0.135(4) Uani 1 1 d . . .
H58A H 0.7273 0.3439 -0.0235 0.162 Uiso 1 1 calc R B .
H58B H 0.8106 0.3762 0.0127 0.162 Uiso 1 1 calc R . .
C59 C 0.7609(4) 0.2801(5) 0.0560(4) 0.119(3) Uani 1 1 d . B .
H59A H 0.7929 0.2365 0.0403 0.143 Uiso 1 1 calc R . .
H59B H 0.7065 0.2576 0.0559 0.143 Uiso 1 1 calc R . .
C60 C 0.7999(3) 0.3023(4) 0.1199(3) 0.083(2) Uani 1 1 d . . .
H60A H 0.8561 0.3192 0.1203 0.099 Uiso 1 1 calc R B .
H60B H 0.8001 0.2522 0.1452 0.099 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.021(4) . ?
Ni1 N1 2.030(4) . ?
Ni1 Br2 2.2970(10) . ?
Ni1 Br1 2.3048(10) . ?
N1 C1 1.276(5) . ?
N1 C13 1.456(6) . ?
N2 C2 1.279(5) . ?
N2 C37 1.463(5) . ?
C1 C5 1.450(6) . ?
C1 C2 1.513(6) . ?
C2 C3 1.454(6) . ?
C3 C12 1.367(6) . ?
C3 C4 1.428(6) . ?
C4 C9 1.388(6) . ?
C4 C5 1.414(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.398(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(7) . ?
C10 C11 1.367(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.376(7) . ?
C13 C18 1.390(7) . ?
C14 C15 1.418(6) . ?
C14 C19 1.509(7) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(7) . ?
C16 C25' 1.431(18) . ?
C16 C25 1.601(17) . ?
C17 C18 1.396(6) . ?
C17 H17 0.9300 . ?
C18 C31 1.527(7) . ?
C19 C20 1.498(7) . ?
C19 C22 1.506(7) . ?
C19 H19 0.9800 . ?
C20 C21 1.540(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C24 1.471(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.501(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.500(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.527(11) . ?
C25 C30 1.528(11) . ?
C25 H25 0.9800 . ?
C26 C27 1.528(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.557(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.467(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.543(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C25' C26' 1.478(11) . ?
C25' C30' 1.493(11) . ?
C25' H25' 0.9800 . ?
C26' C27' 1.531(10) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' C28' 1.628(11) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' C29' 1.545(11) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' C30' 1.554(10) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31 C36 1.520(7) . ?
C31 C32 1.537(7) . ?
C31 H31 0.9800 . ?
C32 C33 1.516(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.528(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.516(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.510(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.376(6) . ?
C37 C42 1.409(6) . ?
C38 C39 1.385(6) . ?
C38 C43 1.515(6) . ?
C39 C40 1.397(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.357(7) . ?
C40 C49 1.555(15) . ?
C40 C49' 1.564(14) . ?
C41 C42 1.381(6) . ?
C41 H41 0.9300 . ?
C42 C55 1.503(7) . ?
C43 C44 1.522(6) . ?
C43 C48 1.525(6) . ?
C43 H43 0.9800 . ?
C44 C45 1.511(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.511(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.502(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.505(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.530(11) . ?
C49 C54 1.625(10) . ?
C49 H49 0.9800 . ?
C50 C51 1.541(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.521(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.510(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.552(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C49' C50' 1.536(11) . ?
C49' C54' 1.618(10) . ?
C49' H49' 0.9800 . ?
C50' C51' 1.551(11) . ?
C50' H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C51' C52' 1.517(11) . ?
C51' H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C52' C53' 1.520(11) . ?
C52' H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C53' C54' 1.560(11) . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55 C56 1.513(7) . ?
C55 C60 1.521(7) . ?
C55 H55 0.9800 . ?
C56 C57 1.517(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.524(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.509(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.515(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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 N1 82.24(18) . . ?
N2 Ni1 Br2 113.88(12) . . ?
N1 Ni1 Br2 116.64(12) . . ?
N2 Ni1 Br1 109.01(12) . . ?
N1 Ni1 Br1 109.35(12) . . ?
Br2 Ni1 Br1 119.60(4) . . ?
C1 N1 C13 118.6(4) . . ?
C1 N1 Ni1 112.1(3) . . ?
C13 N1 Ni1 129.2(4) . . ?
C2 N2 C37 118.3(4) . . ?
C2 N2 Ni1 112.1(4) . . ?
C37 N2 Ni1 129.6(3) . . ?
N1 C1 C5 135.5(5) . . ?
N1 C1 C2 116.6(5) . . ?
C5 C1 C2 107.8(5) . . ?
N2 C2 C3 136.1(5) . . ?
N2 C2 C1 117.0(5) . . ?
C3 C2 C1 106.9(5) . . ?
C12 C3 C4 119.2(5) . . ?
C12 C3 C2 135.0(6) . . ?
C4 C3 C2 105.7(5) . . ?
C9 C4 C5 123.7(6) . . ?
C9 C4 C3 122.5(6) . . ?
C5 C4 C3 113.8(5) . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 C1 135.3(6) . . ?
C4 C5 C1 105.7(5) . . ?
C5 C6 C7 117.5(5) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C8 C7 C6 123.5(6) . . ?
C8 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 115.8(6) . . ?
C4 C9 C10 116.6(6) . . ?
C8 C9 C10 127.7(6) . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 123.3(6) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C3 C12 C11 118.3(5) . . ?
C3 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C18 123.2(6) . . ?
C14 C13 N1 118.4(6) . . ?
C18 C13 N1 118.4(6) . . ?
C13 C14 C15 116.1(6) . . ?
C13 C14 C19 123.8(6) . . ?
C15 C14 C19 120.0(6) . . ?
C16 C15 C14 123.4(6) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C15 116.6(6) . . ?
C17 C16 C25' 128.3(10) . . ?
C15 C16 C25' 115.1(10) . . ?
C17 C16 C25 115.1(8) . . ?
C15 C16 C25 128.3(8) . . ?
C25' C16 C25 13.5(11) . . ?
C16 C17 C18 124.1(6) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C13 C18 C17 116.6(6) . . ?
C13 C18 C31 124.6(6) . . ?
C17 C18 C31 118.7(6) . . ?
C20 C19 C22 110.1(5) . . ?
C20 C19 C14 113.5(6) . . ?
C22 C19 C14 112.5(6) . . ?
C20 C19 H19 106.8 . . ?
C22 C19 H19 106.8 . . ?
C14 C19 H19 106.8 . . ?
C19 C20 C21 111.2(6) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C24 C21 C20 112.6(7) . . ?
C24 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C24 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C19 112.8(6) . . ?
C23 C22 H22A 109.0 . . ?
C19 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 112.5(7) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C21 C24 C23 108.8(7) . . ?
C21 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C21 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C30 91.3(10) . . ?
C26 C25 C16 106.1(11) . . ?
C30 C25 C16 105.8(11) . . ?
C26 C25 H25 116.7 . . ?
C30 C25 H25 116.7 . . ?
C16 C25 H25 116.7 . . ?
C25 C26 C27 110.2(10) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 117.8(9) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
C28 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C29 C28 C27 98.6(10) . . ?
C29 C28 H28A 112.0 . . ?
C27 C28 H28A 112.0 . . ?
C29 C28 H28B 112.0 . . ?
C27 C28 H28B 112.0 . . ?
H28A C28 H28B 109.7 . . ?
C28 C29 C30 117.1(10) . . ?
C28 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C25 C30 C29 113.5(10) . . ?
C25 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C25 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C16 C25' C26' 114.8(13) . . ?
C16 C25' C30' 115.6(14) . . ?
C26' C25' C30' 103.1(11) . . ?
C16 C25' H25' 107.6 . . ?
C26' C25' H25' 107.6 . . ?
C30' C25' H25' 107.6 . . ?
C25' C26' C27' 117.0(11) . . ?
C25' C26' H26C 108.0 . . ?
C27' C26' H26C 108.0 . . ?
C25' C26' H26D 108.0 . . ?
C27' C26' H26D 108.0 . . ?
H26C C26' H26D 107.3 . . ?
C26' C27' C28' 106.4(10) . . ?
C26' C27' H27C 110.5 . . ?
C28' C27' H27C 110.5 . . ?
C26' C27' H27D 110.5 . . ?
C28' C27' H27D 110.5 . . ?
H27C C27' H27D 108.6 . . ?
C29' C28' C27' 88.6(10) . . ?
C29' C28' H28C 113.9 . . ?
C27' C28' H28C 113.9 . . ?
C29' C28' H28D 113.9 . . ?
C27' C28' H28D 113.9 . . ?
H28C C28' H28D 111.1 . . ?
C28' C29' C30' 104.1(10) . . ?
C28' C29' H29C 110.9 . . ?
C30' C29' H29C 110.9 . . ?
C28' C29' H29D 110.9 . . ?
C30' C29' H29D 110.9 . . ?
H29C C29' H29D 109.0 . . ?
C25' C30' C29' 116.7(11) . . ?
C25' C30' H30C 108.1 . . ?
C29' C30' H30C 108.1 . . ?
C25' C30' H30D 108.1 . . ?
C29' C30' H30D 108.1 . . ?
H30C C30' H30D 107.3 . . ?
C36 C31 C18 115.3(6) . . ?
C36 C31 C32 111.0(6) . . ?
C18 C31 C32 109.8(6) . . ?
C36 C31 H31 106.8 . . ?
C18 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
C33 C32 C31 109.6(6) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 111.7(7) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 113.9(9) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 108.1(8) . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C31 112.6(7) . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C31 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C42 123.8(5) . . ?
C38 C37 N2 117.8(6) . . ?
C42 C37 N2 118.4(6) . . ?
C37 C38 C39 116.8(5) . . ?
C37 C38 C43 123.5(5) . . ?
C39 C38 C43 119.7(6) . . ?
C38 C39 C40 122.4(6) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C40 C39 117.2(6) . . ?
C41 C40 C49 114.5(8) . . ?
C39 C40 C49 126.1(8) . . ?
C41 C40 C49' 130.7(8) . . ?
C39 C40 C49' 111.1(8) . . ?
C49 C40 C49' 28.5(6) . . ?
C40 C41 C42 124.7(6) . . ?
C40 C41 H41 117.6 . . ?
C42 C41 H41 117.6 . . ?
C41 C42 C37 115.0(6) . . ?
C41 C42 C55 122.2(6) . . ?
C37 C42 C55 122.8(6) . . ?
C38 C43 C44 111.8(5) . . ?
C38 C43 C48 114.7(5) . . ?
C44 C43 C48 110.3(5) . . ?
C38 C43 H43 106.5 . . ?
C44 C43 H43 106.5 . . ?
C48 C43 H43 106.5 . . ?
C45 C44 C43 111.6(5) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.7(6) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 111.4(7) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 111.0(7) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C43 111.1(5) . . ?
C47 C48 H48A 109.4 . . ?
C43 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C43 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C40 111.2(12) . . ?
C50 C49 C54 102.1(14) . . ?
C40 C49 C54 102.8(10) . . ?
C50 C49 H49 113.2 . . ?
C40 C49 H49 113.2 . . ?
C54 C49 H49 113.2 . . ?
C49 C50 C51 109.3(12) . . ?
C49 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 C50 107.3(12) . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
C53 C52 C51 110.5(12) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 110.4(13) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C49 104.3(11) . . ?
C53 C54 H54A 110.9 . . ?
C49 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C49 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C50' C49' C40 106.8(10) . . ?
C50' C49' C54' 102.0(13) . . ?
C40 C49' C54' 105.4(10) . . ?
C50' C49' H49' 113.9 . . ?
C40 C49' H49' 113.9 . . ?
C54' C49' H49' 113.9 . . ?
C49' C50' C51' 106.9(11) . . ?
C49' C50' H50C 110.3 . . ?
C51' C50' H50C 110.3 . . ?
C49' C50' H50D 110.3 . . ?
C51' C50' H50D 110.3 . . ?
H50C C50' H50D 108.6 . . ?
C52' C51' C50' 106.5(12) . . ?
C52' C51' H51C 110.4 . . ?
C50' C51' H51C 110.4 . . ?
C52' C51' H51D 110.4 . . ?
C50' C51' H51D 110.4 . . ?
H51C C51' H51D 108.6 . . ?
C51' C52' C53' 108.0(12) . . ?
C51' C52' H52C 110.1 . . ?
C53' C52' H52C 110.1 . . ?
C51' C52' H52D 110.1 . . ?
C53' C52' H52D 110.1 . . ?
H52C C52' H52D 108.4 . . ?
C52' C53' C54' 105.5(11) . . ?
C52' C53' H53C 110.6 . . ?
C54' C53' H53C 110.6 . . ?
C52' C53' H53D 110.6 . . ?
C54' C53' H53D 110.6 . . ?
H53C C53' H53D 108.8 . . ?
C53' C54' C49' 102.9(10) . . ?
C53' C54' H54C 111.2 . . ?
C49' C54' H54C 111.2 . . ?
C53' C54' H54D 111.2 . . ?
C49' C54' H54D 111.2 . . ?
H54C C54' H54D 109.1 . . ?
C42 C55 C56 112.1(6) . . ?
C42 C55 C60 111.2(5) . . ?
C56 C55 C60 109.6(5) . . ?
C42 C55 H55 107.9 . . ?
C56 C55 H55 107.9 . . ?
C60 C55 H55 107.9 . . ?
C55 C56 C57 111.3(6) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 110.1(6) . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.2 . . ?
C59 C58 C57 112.4(7) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 C60 110.2(7) . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C55 111.7(5) . . ?
C59 C60 H60A 109.3 . . ?
C55 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C55 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?

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
N2 Ni1 N1 C1 -0.1(4) . . . . ?
Br2 Ni1 N1 C1 112.8(4) . . . . ?
Br1 Ni1 N1 C1 -107.6(4) . . . . ?
N2 Ni1 N1 C13 176.7(5) . . . . ?
Br2 Ni1 N1 C13 -70.4(5) . . . . ?
Br1 Ni1 N1 C13 69.2(5) . . . . ?
N1 Ni1 N2 C2 0.7(4) . . . . ?
Br2 Ni1 N2 C2 -115.0(3) . . . . ?
Br1 Ni1 N2 C2 108.6(3) . . . . ?
N1 Ni1 N2 C37 -179.5(5) . . . . ?
Br2 Ni1 N2 C37 64.7(5) . . . . ?
Br1 Ni1 N2 C37 -71.7(5) . . . . ?
C13 N1 C1 C5 3.5(10) . . . . ?
Ni1 N1 C1 C5 -179.3(5) . . . . ?
C13 N1 C1 C2 -177.6(5) . . . . ?
Ni1 N1 C1 C2 -0.5(6) . . . . ?
C37 N2 C2 C3 1.5(9) . . . . ?
Ni1 N2 C2 C3 -178.7(5) . . . . ?
C37 N2 C2 C1 179.1(5) . . . . ?
Ni1 N2 C2 C1 -1.2(6) . . . . ?
N1 C1 C2 N2 1.1(7) . . . . ?
C5 C1 C2 N2 -179.7(5) . . . . ?
N1 C1 C2 C3 179.3(5) . . . . ?
C5 C1 C2 C3 -1.5(6) . . . . ?
N2 C2 C3 C12 -3.0(11) . . . . ?
C1 C2 C3 C12 179.3(6) . . . . ?
N2 C2 C3 C4 178.5(6) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C12 C3 C4 C9 0.6(8) . . . . ?
C2 C3 C4 C9 179.3(5) . . . . ?
C12 C3 C4 C5 -178.6(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C9 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C6 179.6(5) . . . . ?
C9 C4 C5 C1 179.7(5) . . . . ?
C3 C4 C5 C1 -1.1(6) . . . . ?
N1 C1 C5 C6 -0.4(12) . . . . ?
C2 C1 C5 C6 -179.3(6) . . . . ?
N1 C1 C5 C4 -179.5(6) . . . . ?
C2 C1 C5 C4 1.6(6) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C1 C5 C6 C7 -179.2(6) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C5 C4 C9 C8 -0.8(8) . . . . ?
C3 C4 C9 C8 -179.9(5) . . . . ?
C5 C4 C9 C10 178.3(5) . . . . ?
C3 C4 C9 C10 -0.8(8) . . . . ?
C7 C8 C9 C4 0.9(9) . . . . ?
C7 C8 C9 C10 -178.0(6) . . . . ?
C4 C9 C10 C11 0.9(9) . . . . ?
C8 C9 C10 C11 179.8(6) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C4 C3 C12 C11 -0.3(8) . . . . ?
C2 C3 C12 C11 -178.7(6) . . . . ?
C10 C11 C12 C3 0.4(9) . . . . ?
C1 N1 C13 C14 -97.4(6) . . . . ?
Ni1 N1 C13 C14 86.0(6) . . . . ?
C1 N1 C13 C18 81.1(7) . . . . ?
Ni1 N1 C13 C18 -95.5(6) . . . . ?
C18 C13 C14 C15 -3.1(8) . . . . ?
N1 C13 C14 C15 175.3(4) . . . . ?
C18 C13 C14 C19 179.9(6) . . . . ?
N1 C13 C14 C19 -1.6(8) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C19 C14 C15 C16 177.9(6) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C14 C15 C16 C25' -179.8(8) . . . . ?
C14 C15 C16 C25 -177.0(8) . . . . ?
C15 C16 C17 C18 -1.4(10) . . . . ?
C25' C16 C17 C18 179.8(10) . . . . ?
C25 C16 C17 C18 177.1(8) . . . . ?
C14 C13 C18 C17 3.0(8) . . . . ?
N1 C13 C18 C17 -175.4(5) . . . . ?
C14 C13 C18 C31 -179.3(6) . . . . ?
N1 C13 C18 C31 2.3(9) . . . . ?
C16 C17 C18 C13 -0.7(9) . . . . ?
C16 C17 C18 C31 -178.5(6) . . . . ?
C13 C14 C19 C20 -130.5(6) . . . . ?
C15 C14 C19 C20 52.7(7) . . . . ?
C13 C14 C19 C22 103.7(6) . . . . ?
C15 C14 C19 C22 -73.1(7) . . . . ?
C22 C19 C20 C21 -52.5(7) . . . . ?
C14 C19 C20 C21 -179.6(5) . . . . ?
C19 C20 C21 C24 56.9(8) . . . . ?
C20 C19 C22 C23 52.8(7) . . . . ?
C14 C19 C22 C23 -179.6(6) . . . . ?
C19 C22 C23 C24 -55.4(9) . . . . ?
C20 C21 C24 C23 -56.9(9) . . . . ?
C22 C23 C24 C21 56.2(9) . . . . ?
C17 C16 C25 C26 -143.6(9) . . . . ?
C15 C16 C25 C26 34.7(15) . . . . ?
C25' C16 C25 C26 46(4) . . . . ?
C17 C16 C25 C30 120.3(10) . . . . ?
C15 C16 C25 C30 -61.4(14) . . . . ?
C25' C16 C25 C30 -50(4) . . . . ?
C30 C25 C26 C27 -72.1(14) . . . . ?
C16 C25 C26 C27 -179.0(11) . . . . ?
C25 C26 C27 C28 20.1(19) . . . . ?
C26 C27 C28 C29 44(2) . . . . ?
C27 C28 C29 C30 -51.5(19) . . . . ?
C26 C25 C30 C29 65.8(14) . . . . ?
C16 C25 C30 C29 173.0(11) . . . . ?
C28 C29 C30 C25 -4(2) . . . . ?
C17 C16 C25' C26' -60.7(18) . . . . ?
C15 C16 C25' C26' 120.5(14) . . . . ?
C25 C16 C25' C26' -50(4) . . . . ?
C17 C16 C25' C30' 59.2(17) . . . . ?
C15 C16 C25' C30' -119.6(14) . . . . ?
C25 C16 C25' C30' 70(5) . . . . ?
C16 C25' C26' C27' 175.2(13) . . . . ?
C30' C25' C26' C27' 49(2) . . . . ?
C25' C26' C27' C28' 10(2) . . . . ?
C26' C27' C28' C29' -74.0(14) . . . . ?
C27' C28' C29' C30' 80.6(13) . . . . ?
C16 C25' C30' C29' -167.4(13) . . . . ?
C26' C25' C30' C29' -41(2) . . . . ?
C28' C29' C30' C25' -26.3(19) . . . . ?
C13 C18 C31 C36 -115.7(7) . . . . ?
C17 C18 C31 C36 61.9(8) . . . . ?
C13 C18 C31 C32 118.0(6) . . . . ?
C17 C18 C31 C32 -64.4(7) . . . . ?
C36 C31 C32 C33 55.5(7) . . . . ?
C18 C31 C32 C33 -175.9(6) . . . . ?
C31 C32 C33 C34 -53.2(8) . . . . ?
C32 C33 C34 C35 54.9(10) . . . . ?
C33 C34 C35 C36 -54.6(11) . . . . ?
C34 C35 C36 C31 56.5(9) . . . . ?
C18 C31 C36 C35 175.5(6) . . . . ?
C32 C31 C36 C35 -58.8(8) . . . . ?
C2 N2 C37 C38 91.2(6) . . . . ?
Ni1 N2 C37 C38 -88.6(6) . . . . ?
C2 N2 C37 C42 -88.9(6) . . . . ?
Ni1 N2 C37 C42 91.4(5) . . . . ?
C42 C37 C38 C39 -0.5(8) . . . . ?
N2 C37 C38 C39 179.4(4) . . . . ?
C42 C37 C38 C43 178.0(5) . . . . ?
N2 C37 C38 C43 -2.0(8) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C43 C38 C39 C40 -178.2(5) . . . . ?
C38 C39 C40 C41 -0.3(9) . . . . ?
C38 C39 C40 C49 -162.6(8) . . . . ?
C38 C39 C40 C49' 169.6(7) . . . . ?
C39 C40 C41 C42 0.3(9) . . . . ?
C49 C40 C41 C42 164.6(7) . . . . ?
C49' C40 C41 C42 -167.2(8) . . . . ?
C40 C41 C42 C37 -0.4(8) . . . . ?
C40 C41 C42 C55 178.3(6) . . . . ?
C38 C37 C42 C41 0.5(8) . . . . ?
N2 C37 C42 C41 -179.4(4) . . . . ?
C38 C37 C42 C55 -178.2(5) . . . . ?
N2 C37 C42 C55 1.8(8) . . . . ?
C37 C38 C43 C44 -107.7(6) . . . . ?
C39 C38 C43 C44 70.8(6) . . . . ?
C37 C38 C43 C48 125.9(6) . . . . ?
C39 C38 C43 C48 -55.6(7) . . . . ?
C38 C43 C44 C45 176.8(5) . . . . ?
C48 C43 C44 C45 -54.4(7) . . . . ?
C43 C44 C45 C46 54.0(8) . . . . ?
C44 C45 C46 C47 -54.7(9) . . . . ?
C45 C46 C47 C48 56.4(8) . . . . ?
C46 C47 C48 C43 -57.5(8) . . . . ?
C38 C43 C48 C47 -176.6(6) . . . . ?
C44 C43 C48 C47 56.2(7) . . . . ?
C41 C40 C49 C50 -161.7(11) . . . . ?
C39 C40 C49 C50 1.0(16) . . . . ?
C49' C40 C49 C50 67(2) . . . . ?
C41 C40 C49 C54 89.8(12) . . . . ?
C39 C40 C49 C54 -107.5(11) . . . . ?
C49' C40 C49 C54 -41.8(16) . . . . ?
C40 C49 C50 C51 -179.8(11) . . . . ?
C54 C49 C50 C51 -70.8(17) . . . . ?
C49 C50 C51 C52 66(2) . . . . ?
C50 C51 C52 C53 -58(2) . . . . ?
C51 C52 C53 C54 61(2) . . . . ?
C52 C53 C54 C49 -64.8(19) . . . . ?
C50 C49 C54 C53 68.0(17) . . . . ?
C40 C49 C54 C53 -176.7(11) . . . . ?
C41 C40 C49' C50' -100.9(12) . . . . ?
C39 C40 C49' C50' 91.0(12) . . . . ?
C49 C40 C49' C50' -36.9(17) . . . . ?
C41 C40 C49' C54' 7.1(15) . . . . ?
C39 C40 C49' C54' -161.1(9) . . . . ?
C49 C40 C49' C54' 71.1(18) . . . . ?
C40 C49' C50' C51' -179.4(11) . . . . ?
C54' C49' C50' C51' 70.3(16) . . . . ?
C49' C50' C51' C52' -67.4(19) . . . . ?
C50' C51' C52' C53' 64.7(17) . . . . ?
C51' C52' C53' C54' -68.3(16) . . . . ?
C52' C53' C54' C49' 70.8(16) . . . . ?
C50' C49' C54' C53' -71.6(15) . . . . ?
C40 C49' C54' C53' 176.9(9) . . . . ?
C41 C42 C55 C56 -66.8(7) . . . . ?
C37 C42 C55 C56 111.9(6) . . . . ?
C41 C42 C55 C60 56.4(7) . . . . ?
C37 C42 C55 C60 -124.9(6) . . . . ?
C42 C55 C56 C57 -178.0(5) . . . . ?
C60 C55 C56 C57 57.9(7) . . . . ?
C55 C56 C57 C58 -56.6(8) . . . . ?
C56 C57 C58 C59 55.2(9) . . . . ?
C57 C58 C59 C60 -54.8(9) . . . . ?
C58 C59 C60 C55 56.0(8) . . . . ?
C42 C55 C60 C59 177.8(6) . . . . ?
C56 C55 C60 C59 -57.6(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 7.3 0.1
2 0.500 0.000 0.500 246.3 18.6
3 0.500 0.000 0.000 54.8 4.3
4 0.794 0.146 0.412 5.8 -0.2
5 0.000 0.500 1.000 246.2 18.9
6 0.294 0.354 0.912 5.7 -0.2
7 0.000 0.500 0.500 54.8 4.2
8 0.500 0.500 0.500 7.3 0.2
9 0.706 0.646 0.088 5.6 -0.3
10 0.206 0.854 0.588 5.5 -0.2
_platon_squeeze_details          
; 
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.053
