# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_191024b
_database_code_depnum_ccdc_archive 'CCDC 2062231'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59.25 H54.50 Br2 Cl2.50 N2 Ni'
_chemical_formula_weight         1101.70

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'
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                   15.1086(14)
_cell_length_b                   19.8115(17)
_cell_length_c                   19.2127(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.602(2)
_cell_angle_gamma                90.00
_cell_volume                     5739.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4926
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      2.7874

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      1.271
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2258
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.6503
_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            28553
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             10081
_reflns_number_gt                4461
_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)+(0.1055P)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         10081
_refine_ls_number_parameters     654
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2354
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55215(6) 0.60820(4) 0.71143(5) 0.0537(3) Uani 1 1 d . . .
Br1 Br 0.55055(7) 0.68998(5) 0.79819(6) 0.0969(4) Uani 1 1 d . . .
Br2 Br 0.53329(6) 0.63720(5) 0.59430(5) 0.0921(4) Uani 1 1 d . . .
Cl1 Cl 0.1497(5) 0.6551(4) 0.5712(6) 0.219(4) Uani 0.50 1 d PDU . .
Cl2 Cl 0.2819(6) 0.7295(5) 0.6230(7) 0.246(5) Uani 0.50 1 d PDU . .
Cl3 Cl 0.1609(5) 0.3483(4) 0.7744(5) 0.181(3) Uani 0.50 1 d PDU . .
Cl4 Cl -0.0101(5) 0.3891(5) 0.8004(6) 0.218(4) Uani 0.50 1 d PDU . .
Cl5 Cl 0.426(3) 0.8669(16) 0.5467(14) 0.372(14) Uani 0.25 1 d PDU . .
Cl6 Cl 0.5000 1.0000 0.5000 0.386(13) Uani 0.50 2 d SPDU . .
N1 N 0.6511(3) 0.5452(3) 0.7476(3) 0.0445(14) Uani 1 1 d . . .
N2 N 0.4778(3) 0.5243(3) 0.7216(3) 0.0447(14) Uani 1 1 d . . .
C1 C 0.6225(4) 0.4859(3) 0.7586(3) 0.0446(17) Uani 1 1 d . . .
C2 C 0.5265(4) 0.4731(3) 0.7417(3) 0.0449(17) Uani 1 1 d . . .
C3 C 0.5091(5) 0.4029(3) 0.7562(4) 0.0506(18) Uani 1 1 d . . .
C4 C 0.5915(5) 0.3765(3) 0.7820(4) 0.0555(19) Uani 1 1 d . . .
C5 C 0.6617(5) 0.4237(4) 0.7854(4) 0.0526(18) Uani 1 1 d . . .
C6 C 0.7435(5) 0.4050(4) 0.8114(4) 0.073(2) Uani 1 1 d . . .
H6 H 0.7898 0.4361 0.8152 0.087 Uiso 1 1 calc R . .
C7 C 0.7568(6) 0.3378(5) 0.8325(5) 0.094(3) Uani 1 1 d . . .
H7 H 0.8131 0.3239 0.8488 0.113 Uiso 1 1 calc R . .
C8 C 0.6887(8) 0.2923(5) 0.8296(5) 0.102(3) Uani 1 1 d . . .
H8 H 0.6997 0.2482 0.8444 0.123 Uiso 1 1 calc R . .
C9 C 0.6032(6) 0.3102(4) 0.8051(5) 0.076(2) Uani 1 1 d . . .
C10 C 0.5258(7) 0.2686(5) 0.7994(5) 0.092(3) Uani 1 1 d . . .
H10 H 0.5291 0.2234 0.8126 0.111 Uiso 1 1 calc R . .
C11 C 0.4482(7) 0.2955(5) 0.7746(5) 0.094(3) Uani 1 1 d . . .
H11 H 0.3985 0.2677 0.7715 0.112 Uiso 1 1 calc R . .
C12 C 0.4379(6) 0.3623(4) 0.7532(4) 0.071(2) Uani 1 1 d . . .
H12 H 0.3826 0.3786 0.7371 0.085 Uiso 1 1 calc R . .
C13 C 0.7431(4) 0.5623(3) 0.7633(4) 0.0469(17) Uani 1 1 d . . .
C14 C 0.7989(4) 0.5671(3) 0.7081(4) 0.0451(17) Uani 1 1 d . . .
C15 C 0.8866(5) 0.5846(3) 0.7231(4) 0.0560(19) Uani 1 1 d . . .
H15 H 0.9245 0.5884 0.6870 0.067 Uiso 1 1 calc R . .
C16 C 0.9190(5) 0.5967(4) 0.7915(4) 0.058(2) Uani 1 1 d . . .
C17 C 0.8614(5) 0.5917(4) 0.8433(4) 0.063(2) Uani 1 1 d . . .
H17 H 0.8827 0.6003 0.8890 0.076 Uiso 1 1 calc R . .
C18 C 0.7735(5) 0.5744(4) 0.8313(4) 0.0564(19) Uani 1 1 d . . .
C19 C 0.7637(4) 0.5496(3) 0.6329(3) 0.0451(17) Uani 1 1 d . . .
H19 H 0.7049 0.5705 0.6267 0.054 Uiso 1 1 calc R . .
C20 C 0.8170(4) 0.5797(3) 0.5783(3) 0.0435(16) Uani 1 1 d . . .
C21 C 0.7897(5) 0.6405(3) 0.5494(4) 0.0562(19) Uani 1 1 d . . .
H21 H 0.7381 0.6608 0.5632 0.067 Uiso 1 1 calc R . .
C22 C 0.8384(6) 0.6715(4) 0.5001(4) 0.066(2) Uani 1 1 d . . .
H22 H 0.8195 0.7129 0.4816 0.079 Uiso 1 1 calc R . .
C23 C 0.9137(5) 0.6429(4) 0.4779(4) 0.0576(19) Uani 1 1 d . . .
C24 C 0.9405(5) 0.5828(4) 0.5080(4) 0.064(2) Uani 1 1 d . . .
H24 H 0.9929 0.5630 0.4952 0.076 Uiso 1 1 calc R . .
C25 C 0.8921(5) 0.5514(4) 0.5563(4) 0.058(2) Uani 1 1 d . . .
H25 H 0.9110 0.5099 0.5743 0.069 Uiso 1 1 calc R . .
C26 C 0.9672(6) 0.6752(4) 0.4232(4) 0.086(3) Uani 1 1 d . . .
H26A H 0.9381 0.7157 0.4066 0.129 Uiso 1 1 calc R . .
H26B H 0.9722 0.6444 0.3851 0.129 Uiso 1 1 calc R . .
H26C H 1.0252 0.6861 0.4432 0.129 Uiso 1 1 calc R . .
C27 C 0.7480(4) 0.4732(3) 0.6262(4) 0.0470(17) Uani 1 1 d . . .
C28 C 0.8116(5) 0.4264(4) 0.6513(4) 0.060(2) Uani 1 1 d . . .
H28 H 0.8659 0.4416 0.6708 0.072 Uiso 1 1 calc R . .
C29 C 0.7946(6) 0.3574(4) 0.6475(5) 0.077(2) Uani 1 1 d . . .
H29 H 0.8366 0.3270 0.6660 0.092 Uiso 1 1 calc R . .
C30 C 0.7157(7) 0.3340(4) 0.6165(6) 0.086(3) Uani 1 1 d . . .
C31 C 0.6546(6) 0.3797(4) 0.5911(5) 0.084(3) Uani 1 1 d . . .
H31 H 0.6011 0.3643 0.5703 0.100 Uiso 1 1 calc R . .
C32 C 0.6701(5) 0.4487(4) 0.5956(4) 0.060(2) Uani 1 1 d . . .
H32 H 0.6271 0.4786 0.5776 0.071 Uiso 1 1 calc R . .
C33 C 0.6943(8) 0.2598(4) 0.6161(7) 0.143(5) Uani 1 1 d . . .
H33A H 0.7217 0.2383 0.5781 0.214 Uiso 1 1 calc R . .
H33B H 0.6312 0.2537 0.6106 0.214 Uiso 1 1 calc R . .
H33C H 0.7164 0.2399 0.6593 0.214 Uiso 1 1 calc R . .
C34 C 1.0164(5) 0.6167(4) 0.8077(5) 0.085(3) Uani 1 1 d . . .
H34A H 1.0206 0.6648 0.8129 0.128 Uiso 1 1 calc R . .
H34B H 1.0511 0.6026 0.7701 0.128 Uiso 1 1 calc R . .
H34C H 1.0384 0.5953 0.8501 0.128 Uiso 1 1 calc R . .
C35 C 0.7148(5) 0.5700(5) 0.8912(4) 0.081(3) Uani 1 1 d . . .
H35A H 0.6599 0.5929 0.8793 0.121 Uiso 1 1 calc R . .
H35B H 0.7438 0.5909 0.9316 0.121 Uiso 1 1 calc R . .
H35C H 0.7030 0.5235 0.9011 0.121 Uiso 1 1 calc R . .
C36 C 0.3838(4) 0.5167(3) 0.7070(4) 0.0480(18) Uani 1 1 d . . .
C37 C 0.3269(4) 0.5375(3) 0.7562(4) 0.0498(18) Uani 1 1 d . . .
C38 C 0.2381(5) 0.5318(4) 0.7396(4) 0.068(2) Uani 1 1 d . . .
H38 H 0.1989 0.5475 0.7714 0.082 Uiso 1 1 calc R . .
C39 C 0.2034(5) 0.5036(4) 0.6774(5) 0.074(3) Uani 1 1 d . . .
C40 C 0.2610(5) 0.4829(4) 0.6305(4) 0.068(2) Uani 1 1 d . . .
H40 H 0.2390 0.4642 0.5885 0.081 Uiso 1 1 calc R . .
C41 C 0.3518(5) 0.4890(4) 0.6435(4) 0.057(2) Uani 1 1 d . . .
C42 C 0.3652(4) 0.5629(4) 0.8270(4) 0.0519(18) Uani 1 1 d . . .
H42 H 0.4176 0.5899 0.8180 0.062 Uiso 1 1 calc R . .
C43 C 0.3971(5) 0.5037(4) 0.8710(4) 0.057(2) Uani 1 1 d . . .
C44 C 0.3461(6) 0.4488(5) 0.8818(5) 0.080(3) Uani 1 1 d . . .
H44 H 0.2881 0.4483 0.8623 0.095 Uiso 1 1 calc R . .
C45 C 0.3761(9) 0.3939(5) 0.9201(5) 0.100(3) Uani 1 1 d . . .
H45 H 0.3389 0.3578 0.9282 0.120 Uiso 1 1 calc R . .
C46 C 0.4651(9) 0.3942(5) 0.9466(5) 0.093(3) Uani 1 1 d . . .
C47 C 0.5167(7) 0.4493(5) 0.9349(5) 0.086(3) Uani 1 1 d . . .
H47 H 0.5758 0.4496 0.9518 0.103 Uiso 1 1 calc R . .
C48 C 0.4830(5) 0.5038(4) 0.8989(4) 0.060(2) Uani 1 1 d . . .
H48 H 0.5186 0.5415 0.8931 0.072 Uiso 1 1 calc R . .
C49 C 0.5031(10) 0.3317(5) 0.9890(5) 0.142(5) Uani 1 1 d . . .
H49A H 0.4969 0.3390 1.0379 0.214 Uiso 1 1 calc R . .
H49B H 0.5647 0.3260 0.9808 0.214 Uiso 1 1 calc R . .
H49C H 0.4709 0.2919 0.9743 0.214 Uiso 1 1 calc R . .
C50 C 0.3004(5) 0.6100(5) 0.8616(5) 0.064(2) Uani 1 1 d . . .
C51 C 0.2844(6) 0.6720(5) 0.8342(5) 0.085(3) Uani 1 1 d . . .
H51 H 0.3139 0.6851 0.7954 0.102 Uiso 1 1 calc R . .
C52 C 0.2265(7) 0.7162(6) 0.8615(7) 0.113(4) Uani 1 1 d . . .
H52 H 0.2177 0.7581 0.8405 0.135 Uiso 1 1 calc R . .
C53 C 0.1824(8) 0.7014(8) 0.9169(8) 0.118(5) Uani 1 1 d . . .
C54 C 0.2002(7) 0.6427(7) 0.9453(6) 0.110(4) Uani 1 1 d . . .
H54 H 0.1724 0.6314 0.9856 0.133 Uiso 1 1 calc R . .
C55 C 0.2574(6) 0.5963(5) 0.9194(5) 0.085(3) Uani 1 1 d . . .
H55 H 0.2665 0.5552 0.9419 0.102 Uiso 1 1 calc R . .
C56 C 0.1159(7) 0.7507(7) 0.9463(7) 0.180(7) Uani 1 1 d . . .
H56A H 0.1427 0.7945 0.9516 0.270 Uiso 1 1 calc R . .
H56B H 0.0995 0.7349 0.9909 0.270 Uiso 1 1 calc R . .
H56C H 0.0641 0.7536 0.9149 0.270 Uiso 1 1 calc R . .
C57 C 0.1040(5) 0.4980(6) 0.6630(6) 0.112(4) Uani 1 1 d . . .
H57A H 0.0860 0.5250 0.6231 0.169 Uiso 1 1 calc R . .
H57B H 0.0746 0.5136 0.7028 0.169 Uiso 1 1 calc R . .
H57C H 0.0885 0.4517 0.6539 0.169 Uiso 1 1 calc R . .
C58 C 0.4127(5) 0.4671(4) 0.5887(4) 0.077(2) Uani 1 1 d . . .
H58A H 0.3796 0.4420 0.5531 0.115 Uiso 1 1 calc R . .
H58B H 0.4590 0.4392 0.6096 0.115 Uiso 1 1 calc R . .
H58C H 0.4384 0.5062 0.5683 0.115 Uiso 1 1 calc R . .
C59 C 0.2646(8) 0.6560(8) 0.5817(13) 0.178(7) Uani 0.50 1 d PDU . .
H59A H 0.2869 0.6183 0.6099 0.214 Uiso 0.50 1 calc PR . .
H59B H 0.2914 0.6554 0.5372 0.214 Uiso 0.50 1 calc PR . .
C60 C 0.0637(9) 0.3248(9) 0.8076(14) 0.187(7) Uani 0.50 1 d PDU . .
H60A H 0.0397 0.2857 0.7824 0.224 Uiso 0.50 1 calc PR . .
H60B H 0.0742 0.3124 0.8562 0.224 Uiso 0.50 1 calc PR . .
C61 C 0.432(5) 0.9535(17) 0.550(4) 0.380(14) Uani 0.25 1 d PDU . .
H61A H 0.4472 0.9653 0.5983 0.456 Uiso 0.25 1 calc PR . .
H61B H 0.3719 0.9701 0.5395 0.456 Uiso 0.25 1 calc PR . .


_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 2.022(5) . ?
Ni1 N1 2.036(5) . ?
Ni1 Br2 2.3229(13) . ?
Ni1 Br1 2.3257(13) . ?
Cl1 C59 1.734(10) . ?
Cl2 C59 1.671(10) . ?
Cl3 C60 1.703(10) . ?
Cl4 C60 1.694(10) . ?
Cl5 C61 1.719(10) . ?
Cl6 C61 1.722(10) . ?
Cl6 C61 1.722(10) 3_676 ?
N1 C1 1.273(8) . ?
N1 C13 1.445(8) . ?
N2 C2 1.297(8) . ?
N2 C36 1.439(8) . ?
C1 C5 1.449(9) . ?
C1 C2 1.487(9) . ?
C2 C3 1.447(9) . ?
C3 C12 1.341(10) . ?
C3 C4 1.410(9) . ?
C4 C9 1.394(10) . ?
C4 C5 1.412(10) . ?
C5 C6 1.355(9) . ?
C6 C7 1.403(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.429(12) . ?
C10 C11 1.348(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.377(9) . ?
C13 C14 1.399(9) . ?
C14 C15 1.383(9) . ?
C14 C19 1.548(9) . ?
C15 C16 1.394(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(10) . ?
C16 C34 1.538(10) . ?
C17 C18 1.378(9) . ?
C17 H17 0.9300 . ?
C18 C35 1.500(10) . ?
C19 C20 1.486(9) . ?
C19 C27 1.535(9) . ?
C19 H19 0.9800 . ?
C20 C25 1.358(9) . ?
C20 C21 1.379(9) . ?
C21 C22 1.379(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(10) . ?
C23 C26 1.509(10) . ?
C24 C25 1.366(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.372(9) . ?
C27 C28 1.399(9) . ?
C28 C29 1.391(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(11) . ?
C30 C33 1.506(11) . ?
C31 C32 1.389(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.380(9) . ?
C36 C41 1.396(9) . ?
C37 C38 1.365(9) . ?
C37 C42 1.528(9) . ?
C38 C39 1.390(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.357(11) . ?
C39 C57 1.513(10) . ?
C40 C41 1.384(9) . ?
C40 H40 0.9300 . ?
C41 C58 1.506(10) . ?
C42 C43 1.507(10) . ?
C42 C50 1.534(10) . ?
C42 H42 0.9800 . ?
C43 C44 1.357(10) . ?
C43 C48 1.373(9) . ?
C44 C45 1.374(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.409(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.368(13) . ?
C46 C49 1.572(13) . ?
C47 C48 1.364(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C55 1.347(12) . ?
C50 C51 1.354(11) . ?
C51 C52 1.365(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.322(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.307(16) . ?
C53 C56 1.535(14) . ?
C54 C55 1.376(13) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 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 82.1(2) . . ?
N2 Ni1 Br2 105.18(16) . . ?
N1 Ni1 Br2 121.69(16) . . ?
N2 Ni1 Br1 118.20(15) . . ?
N1 Ni1 Br1 102.88(16) . . ?
Br2 Ni1 Br1 121.05(5) . . ?
C61 Cl6 C61 180.0(19) . 3_676 ?
C1 N1 C13 120.9(5) . . ?
C1 N1 Ni1 111.9(4) . . ?
C13 N1 Ni1 127.1(4) . . ?
C2 N2 C36 120.7(5) . . ?
C2 N2 Ni1 111.3(4) . . ?
C36 N2 Ni1 127.9(4) . . ?
N1 C1 C5 135.1(6) . . ?
N1 C1 C2 117.2(6) . . ?
C5 C1 C2 107.7(6) . . ?
N2 C2 C3 134.6(6) . . ?
N2 C2 C1 117.3(6) . . ?
C3 C2 C1 108.0(6) . . ?
C12 C3 C4 118.8(7) . . ?
C12 C3 C2 136.3(7) . . ?
C4 C3 C2 104.9(6) . . ?
C9 C4 C3 123.5(7) . . ?
C9 C4 C5 121.9(7) . . ?
C3 C4 C5 114.5(6) . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 C1 135.0(7) . . ?
C4 C5 C1 104.9(6) . . ?
C5 C6 C7 118.4(8) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 121.4(8) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.4(8) . . ?
C8 C9 C10 127.9(9) . . ?
C4 C9 C10 115.7(8) . . ?
C11 C10 C9 119.2(8) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 124.0(9) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C3 C12 C11 118.8(8) . . ?
C3 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C18 C13 C14 121.7(6) . . ?
C18 C13 N1 119.9(6) . . ?
C14 C13 N1 118.4(6) . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 C19 121.3(6) . . ?
C13 C14 C19 120.3(6) . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.2(7) . . ?
C17 C16 C34 121.1(7) . . ?
C15 C16 C34 120.6(8) . . ?
C16 C17 C18 123.2(7) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C13 C18 C17 117.6(7) . . ?
C13 C18 C35 122.6(7) . . ?
C17 C18 C35 119.8(7) . . ?
C20 C19 C27 115.1(6) . . ?
C20 C19 C14 113.5(5) . . ?
C27 C19 C14 109.9(5) . . ?
C20 C19 H19 105.8 . . ?
C27 C19 H19 105.8 . . ?
C14 C19 H19 105.8 . . ?
C25 C20 C21 118.0(7) . . ?
C25 C20 C19 123.7(6) . . ?
C21 C20 C19 118.3(6) . . ?
C20 C21 C22 120.5(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 117.4(7) . . ?
C22 C23 C26 122.3(8) . . ?
C24 C23 C26 120.3(8) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C20 C25 C24 121.1(7) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.7(6) . . ?
C32 C27 C19 120.6(6) . . ?
C28 C27 C19 121.7(6) . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 C33 120.5(9) . . ?
C29 C30 C33 120.7(9) . . ?
C30 C31 C32 121.6(8) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 120.8(7) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 121.4(6) . . ?
C37 C36 N2 119.0(6) . . ?
C41 C36 N2 119.7(6) . . ?
C38 C37 C36 117.4(6) . . ?
C38 C37 C42 123.1(7) . . ?
C36 C37 C42 119.4(6) . . ?
C37 C38 C39 123.1(7) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C40 C39 C38 118.0(7) . . ?
C40 C39 C57 121.8(7) . . ?
C38 C39 C57 120.3(8) . . ?
C39 C40 C41 121.6(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 118.4(7) . . ?
C40 C41 C58 119.4(7) . . ?
C36 C41 C58 122.1(7) . . ?
C43 C42 C37 109.4(6) . . ?
C43 C42 C50 114.8(6) . . ?
C37 C42 C50 111.8(5) . . ?
C43 C42 H42 106.8 . . ?
C37 C42 H42 106.8 . . ?
C50 C42 H42 106.8 . . ?
C44 C43 C48 118.3(8) . . ?
C44 C43 C42 123.0(7) . . ?
C48 C43 C42 118.6(7) . . ?
C43 C44 C45 123.0(9) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C46 117.8(9) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 119.0(9) . . ?
C47 C46 C49 121.4(12) . . ?
C45 C46 C49 119.6(12) . . ?
C48 C47 C46 121.1(9) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C43 120.7(8) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 114.7(9) . . ?
C55 C50 C42 126.1(9) . . ?
C51 C50 C42 119.1(8) . . ?
C50 C51 C52 122.4(11) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C53 C52 C51 122.3(13) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C54 C53 C52 115.7(13) . . ?
C54 C53 C56 122.3(16) . . ?
C52 C53 C56 122.0(16) . . ?
C53 C54 C55 124.0(13) . . ?
C53 C54 H54 118.0 . . ?
C55 C54 H54 118.0 . . ?
C50 C55 C54 120.8(11) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C39 C57 H57A 109.5 . . ?
C39 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C39 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C58 H58A 109.5 . . ?
C41 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C41 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl2 C59 Cl1 101.0(8) . . ?
Cl2 C59 H59A 111.6 . . ?
Cl1 C59 H59A 111.6 . . ?
Cl2 C59 H59B 111.6 . . ?
Cl1 C59 H59B 111.6 . . ?
H59A C59 H59B 109.4 . . ?
Cl4 C60 Cl3 110.1(9) . . ?
Cl4 C60 H60A 109.6 . . ?
Cl3 C60 H60A 109.6 . . ?
Cl4 C60 H60B 109.6 . . ?
Cl3 C60 H60B 109.6 . . ?
H60A C60 H60B 108.2 . . ?
Cl5 C61 Cl6 123(3) . . ?
Cl5 C61 H61A 106.6 . . ?
Cl6 C61 H61A 106.6 . . ?
Cl5 C61 H61B 106.6 . . ?
Cl6 C61 H61B 106.6 . . ?
H61A C61 H61B 106.6 . . ?

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
N2 Ni1 N1 C1 0.6(5) . . . . ?
Br2 Ni1 N1 C1 -102.4(5) . . . . ?
Br1 Ni1 N1 C1 117.8(5) . . . . ?
N2 Ni1 N1 C13 -176.7(5) . . . . ?
Br2 Ni1 N1 C13 80.2(5) . . . . ?
Br1 Ni1 N1 C13 -59.5(5) . . . . ?
N1 Ni1 N2 C2 -3.0(5) . . . . ?
Br2 Ni1 N2 C2 117.8(4) . . . . ?
Br1 Ni1 N2 C2 -103.4(4) . . . . ?
N1 Ni1 N2 C36 179.5(6) . . . . ?
Br2 Ni1 N2 C36 -59.7(5) . . . . ?
Br1 Ni1 N2 C36 79.0(5) . . . . ?
C13 N1 C1 C5 -0.3(12) . . . . ?
Ni1 N1 C1 C5 -177.8(7) . . . . ?
C13 N1 C1 C2 179.2(6) . . . . ?
Ni1 N1 C1 C2 1.7(7) . . . . ?
C36 N2 C2 C3 -1.6(12) . . . . ?
Ni1 N2 C2 C3 -179.4(7) . . . . ?
C36 N2 C2 C1 -177.5(6) . . . . ?
Ni1 N2 C2 C1 4.8(7) . . . . ?
N1 C1 C2 N2 -4.6(9) . . . . ?
C5 C1 C2 N2 175.1(6) . . . . ?
N1 C1 C2 C3 178.5(6) . . . . ?
C5 C1 C2 C3 -1.8(8) . . . . ?
N2 C2 C3 C12 2.2(16) . . . . ?
C1 C2 C3 C12 178.4(9) . . . . ?
N2 C2 C3 C4 -174.9(8) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C12 C3 C4 C9 -0.4(12) . . . . ?
C2 C3 C4 C9 177.3(7) . . . . ?
C12 C3 C4 C5 -178.0(7) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C9 C4 C5 C6 0.2(12) . . . . ?
C3 C4 C5 C6 177.8(7) . . . . ?
C9 C4 C5 C1 -178.5(7) . . . . ?
C3 C4 C5 C1 -0.9(8) . . . . ?
N1 C1 C5 C6 2.7(15) . . . . ?
C2 C1 C5 C6 -176.8(8) . . . . ?
N1 C1 C5 C4 -178.8(8) . . . . ?
C2 C1 C5 C4 1.6(7) . . . . ?
C4 C5 C6 C7 2.1(12) . . . . ?
C1 C5 C6 C7 -179.7(9) . . . . ?
C5 C6 C7 C8 -2.4(15) . . . . ?
C6 C7 C8 C9 0.5(17) . . . . ?
C7 C8 C9 C4 1.7(15) . . . . ?
C7 C8 C9 C10 -179.7(10) . . . . ?
C3 C4 C9 C8 -179.5(8) . . . . ?
C5 C4 C9 C8 -2.0(12) . . . . ?
C3 C4 C9 C10 1.7(12) . . . . ?
C5 C4 C9 C10 179.2(8) . . . . ?
C8 C9 C10 C11 179.6(10) . . . . ?
C4 C9 C10 C11 -1.7(14) . . . . ?
C9 C10 C11 C12 0.5(16) . . . . ?
C4 C3 C12 C11 -1.0(12) . . . . ?
C2 C3 C12 C11 -177.8(9) . . . . ?
C10 C11 C12 C3 1.0(15) . . . . ?
C1 N1 C13 C18 -78.0(8) . . . . ?
Ni1 N1 C13 C18 99.1(7) . . . . ?
C1 N1 C13 C14 103.1(8) . . . . ?
Ni1 N1 C13 C14 -79.8(7) . . . . ?
C18 C13 C14 C15 0.1(10) . . . . ?
N1 C13 C14 C15 178.9(6) . . . . ?
C18 C13 C14 C19 176.9(6) . . . . ?
N1 C13 C14 C19 -4.3(9) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C19 C14 C15 C16 -176.4(6) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C34 -179.5(7) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C34 C16 C17 C18 179.5(7) . . . . ?
C14 C13 C18 C17 -0.1(10) . . . . ?
N1 C13 C18 C17 -178.9(6) . . . . ?
C14 C13 C18 C35 179.5(7) . . . . ?
N1 C13 C18 C35 0.7(11) . . . . ?
C16 C17 C18 C13 -0.4(11) . . . . ?
C16 C17 C18 C35 -180.0(8) . . . . ?
C15 C14 C19 C20 -24.1(8) . . . . ?
C13 C14 C19 C20 159.2(6) . . . . ?
C15 C14 C19 C27 106.5(7) . . . . ?
C13 C14 C19 C27 -70.3(7) . . . . ?
C27 C19 C20 C25 -44.0(9) . . . . ?
C14 C19 C20 C25 83.9(8) . . . . ?
C27 C19 C20 C21 137.2(6) . . . . ?
C14 C19 C20 C21 -94.8(7) . . . . ?
C25 C20 C21 C22 -0.7(10) . . . . ?
C19 C20 C21 C22 178.1(6) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C21 C22 C23 C24 -1.8(11) . . . . ?
C21 C22 C23 C26 178.9(7) . . . . ?
C22 C23 C24 C25 2.5(11) . . . . ?
C26 C23 C24 C25 -178.2(7) . . . . ?
C21 C20 C25 C24 1.5(11) . . . . ?
C19 C20 C25 C24 -177.3(7) . . . . ?
C23 C24 C25 C20 -2.4(12) . . . . ?
C20 C19 C27 C32 -98.3(8) . . . . ?
C14 C19 C27 C32 132.0(7) . . . . ?
C20 C19 C27 C28 82.2(8) . . . . ?
C14 C19 C27 C28 -47.5(9) . . . . ?
C32 C27 C28 C29 -2.3(11) . . . . ?
C19 C27 C28 C29 177.2(7) . . . . ?
C27 C28 C29 C30 2.3(13) . . . . ?
C28 C29 C30 C31 -1.3(14) . . . . ?
C28 C29 C30 C33 -176.2(10) . . . . ?
C29 C30 C31 C32 0.3(15) . . . . ?
C33 C30 C31 C32 175.2(10) . . . . ?
C28 C27 C32 C31 1.2(11) . . . . ?
C19 C27 C32 C31 -178.2(7) . . . . ?
C30 C31 C32 C27 -0.3(14) . . . . ?
C2 N2 C36 C37 101.3(8) . . . . ?
Ni1 N2 C36 C37 -81.4(8) . . . . ?
C2 N2 C36 C41 -79.0(9) . . . . ?
Ni1 N2 C36 C41 98.3(7) . . . . ?
C41 C36 C37 C38 -2.0(11) . . . . ?
N2 C36 C37 C38 177.7(6) . . . . ?
C41 C36 C37 C42 175.7(6) . . . . ?
N2 C36 C37 C42 -4.7(10) . . . . ?
C36 C37 C38 C39 2.9(12) . . . . ?
C42 C37 C38 C39 -174.7(8) . . . . ?
C37 C38 C39 C40 -2.1(13) . . . . ?
C37 C38 C39 C57 179.0(8) . . . . ?
C38 C39 C40 C41 0.4(13) . . . . ?
C57 C39 C40 C41 179.2(8) . . . . ?
C39 C40 C41 C36 0.4(12) . . . . ?
C39 C40 C41 C58 -178.2(8) . . . . ?
C37 C36 C41 C40 0.4(11) . . . . ?
N2 C36 C41 C40 -179.3(6) . . . . ?
C37 C36 C41 C58 178.9(7) . . . . ?
N2 C36 C41 C58 -0.7(11) . . . . ?
C38 C37 C42 C43 101.7(8) . . . . ?
C36 C37 C42 C43 -75.8(8) . . . . ?
C38 C37 C42 C50 -26.6(10) . . . . ?
C36 C37 C42 C50 155.9(7) . . . . ?
C37 C42 C43 C44 -51.1(10) . . . . ?
C50 C42 C43 C44 75.5(9) . . . . ?
C37 C42 C43 C48 125.7(7) . . . . ?
C50 C42 C43 C48 -107.7(7) . . . . ?
C48 C43 C44 C45 1.0(13) . . . . ?
C42 C43 C44 C45 177.9(8) . . . . ?
C43 C44 C45 C46 -2.7(14) . . . . ?
C44 C45 C46 C47 1.7(14) . . . . ?
C44 C45 C46 C49 -178.4(9) . . . . ?
C45 C46 C47 C48 0.8(14) . . . . ?
C49 C46 C47 C48 -179.1(8) . . . . ?
C46 C47 C48 C43 -2.6(13) . . . . ?
C44 C43 C48 C47 1.6(11) . . . . ?
C42 C43 C48 C47 -175.3(7) . . . . ?
C43 C42 C50 C55 -14.1(10) . . . . ?
C37 C42 C50 C55 111.3(9) . . . . ?
C43 C42 C50 C51 164.5(7) . . . . ?
C37 C42 C50 C51 -70.1(9) . . . . ?
C55 C50 C51 C52 -2.4(12) . . . . ?
C42 C50 C51 C52 178.8(8) . . . . ?
C50 C51 C52 C53 0.3(15) . . . . ?
C51 C52 C53 C54 2.3(17) . . . . ?
C51 C52 C53 C56 -178.7(8) . . . . ?
C52 C53 C54 C55 -2.8(18) . . . . ?
C56 C53 C54 C55 178.1(9) . . . . ?
C51 C50 C55 C54 1.9(12) . . . . ?
C42 C50 C55 C54 -179.5(7) . . . . ?
C53 C54 C55 C50 0.8(16) . . . . ?
C61 Cl6 C61 Cl5 -4(100) 3_676 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_191009e
_database_code_depnum_ccdc_archive 'CCDC 2062234'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H53 Cl N2 Pd'
_chemical_formula_weight         1076.00

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   12.9760(11)
_cell_length_b                   19.5971(17)
_cell_length_c                   23.930(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.867(2)
_cell_angle_gamma                90.00
_cell_volume                     6041.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2877
_cell_measurement_theta_min      2.249
_cell_measurement_theta_max      27.923

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      1.174
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_T_max  0.9471
_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            15259
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5317
_reflns_number_gt                3136
_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)+(0.0797P)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         5317
_refine_ls_number_parameters     371
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.40070(2) 0.2500 0.0804(3) Uani 1 2 d S . .
Cl1 Cl 0.1106(2) 0.48282(12) 0.27725(12) 0.1248(10) Uani 0.50 1 d P . .
N1 N 0.0970(3) 0.31809(17) 0.27840(14) 0.0615(9) Uani 1 1 d . . .
C1 C 0.0540(3) 0.2605(2) 0.26560(18) 0.0630(11) Uani 1 1 d . . .
C2 C 0.0861(4) 0.1887(2) 0.27305(19) 0.0669(11) Uani 1 1 d . . .
C3 C 0.0000 0.1505(3) 0.2500 0.0744(18) Uani 1 2 d S . .
C4 C 0.0000 0.0784(4) 0.2500 0.100(3) Uani 1 2 d S . .
C5 C 0.0921(6) 0.0483(3) 0.2739(3) 0.132(3) Uani 1 1 d . . .
H5 H 0.0967 0.0009 0.2740 0.158 Uiso 1 1 calc R . .
C6 C 0.1749(6) 0.0845(3) 0.2971(3) 0.117(2) Uani 1 1 d . . .
H6 H 0.2336 0.0614 0.3133 0.140 Uiso 1 1 calc R . .
C7 C 0.1749(4) 0.1566(3) 0.2973(2) 0.0893(15) Uani 1 1 d . . .
H7 H 0.2323 0.1813 0.3132 0.107 Uiso 1 1 calc R . .
C8 C 0.1984(3) 0.3220(2) 0.3106(2) 0.0651(12) Uani 1 1 d . . .
C9 C 0.2040(3) 0.3260(2) 0.3682(2) 0.0667(12) Uani 1 1 d . A .
C10 C 0.3047(4) 0.3311(2) 0.3979(2) 0.0760(13) Uani 1 1 d . . .
H10 H 0.3110 0.3337 0.4370 0.091 Uiso 1 1 calc R . .
C11 C 0.3926(4) 0.3324(3) 0.3724(3) 0.0847(15) Uani 1 1 d . . .
C12 C 0.3792(4) 0.3315(3) 0.3136(3) 0.0943(16) Uani 1 1 d . . .
H12 H 0.4380 0.3342 0.2950 0.113 Uiso 1 1 calc R . .
C13 C 0.2835(4) 0.3267(3) 0.2815(2) 0.0782(13) Uani 1 1 d . . .
C14 C 0.4994(4) 0.3355(4) 0.4052(3) 0.118(2) Uani 1 1 d . . .
H14A H 0.4930 0.3399 0.4446 0.177 Uiso 1 1 calc R . .
H14B H 0.5362 0.3742 0.3930 0.177 Uiso 1 1 calc R . .
H14C H 0.5367 0.2945 0.3989 0.177 Uiso 1 1 calc R . .
C15 C 0.2734(5) 0.3285(4) 0.2186(2) 0.114(2) Uani 1 1 d . . .
H15A H 0.2424 0.2868 0.2038 0.171 Uiso 1 1 calc R . .
H15B H 0.3409 0.3335 0.2064 0.171 Uiso 1 1 calc R . .
H15C H 0.2305 0.3663 0.2051 0.171 Uiso 1 1 calc R . .
C16 C 0.1071(3) 0.3262(2) 0.39811(18) 0.0690(12) Uani 1 1 d D . .
C17 C -0.0205(4) 0.2301(3) 0.3875(2) 0.0901(16) Uani 1 1 d . . .
H17 H -0.0683 0.2615 0.3707 0.108 Uiso 1 1 calc R A .
C18 C 0.0736(4) 0.2519(3) 0.40653(19) 0.0762(13) Uani 1 1 d . A .
C19 C 0.1452(5) 0.2035(3) 0.4332(2) 0.0937(16) Uani 1 1 d . . .
H19 H 0.2120 0.2175 0.4469 0.112 Uiso 1 1 calc R A .
C20 C 0.1172(5) 0.1368(4) 0.4391(3) 0.1065(18) Uani 1 1 d . A .
H20 H 0.1646 0.1065 0.4576 0.128 Uiso 1 1 calc R . .
C21 C 0.0201(6) 0.1141(4) 0.4182(3) 0.1067(19) Uani 1 1 d . . .
C22 C -0.0527(4) 0.1597(3) 0.3917(2) 0.0901(16) Uani 1 1 d . A .
C23 C -0.1479(6) 0.1362(5) 0.3685(3) 0.130(2) Uani 1 1 d . . .
H23 H -0.1957 0.1664 0.3500 0.156 Uiso 1 1 calc R A .
C24 C -0.1730(7) 0.0692(5) 0.3725(4) 0.155(3) Uani 1 1 d . A .
H24 H -0.2373 0.0536 0.3560 0.186 Uiso 1 1 calc R . .
C25 C -0.1036(8) 0.0239(5) 0.4009(5) 0.167(4) Uani 1 1 d . . .
H25 H -0.1244 -0.0210 0.4054 0.201 Uiso 1 1 calc R A .
C27 C 0.1426(13) 0.4302(7) 0.4590(5) 0.091(3) Uani 0.509(4) 1 d PDU A 1
H27 H 0.1634 0.4517 0.4276 0.109 Uiso 0.509(4) 1 calc PR A 1
C28 C 0.114(3) 0.3618(9) 0.4546(6) 0.074(2) Uani 0.509(4) 1 d PDU A 1
C29 C 0.0868(13) 0.3324(6) 0.5033(5) 0.095(3) Uani 0.509(4) 1 d PDU A 1
H29 H 0.0731 0.2858 0.5040 0.113 Uiso 0.509(4) 1 calc PR A 1
C30 C 0.0798(10) 0.3714(6) 0.5512(5) 0.090(2) Uani 0.509(4) 1 d PDU A 1
H30 H 0.0572 0.3500 0.5822 0.108 Uiso 0.509(4) 1 calc PR A 1
C31 C 0.1043(9) 0.4399(6) 0.5555(4) 0.084(2) Uani 0.509(4) 1 d PDU A 1
C32 C 0.1414(11) 0.4682(5) 0.5084(5) 0.080(2) Uani 0.509(4) 1 d PDU A 1
C33 C 0.1705(9) 0.5366(5) 0.5088(5) 0.106(2) Uani 0.509(4) 1 d PDU A 1
H33 H 0.1938 0.5554 0.4769 0.127 Uiso 0.509(4) 1 calc PR A 1
C34 C 0.1653(10) 0.5769(7) 0.5554(5) 0.116(3) Uani 0.509(4) 1 d PDU A 1
H34 H 0.1833 0.6228 0.5554 0.139 Uiso 0.509(4) 1 calc PR A 1
C35 C 0.1326(11) 0.5468(6) 0.6019(5) 0.106(3) Uani 0.509(4) 1 d PDU A 1
H35 H 0.1322 0.5726 0.6345 0.127 Uiso 0.509(4) 1 calc PR A 1
C36 C 0.1006(10) 0.4806(6) 0.6024(5) 0.101(3) Uani 0.509(4) 1 d PDU A 1
H36 H 0.0762 0.4628 0.6343 0.121 Uiso 0.509(4) 1 calc PR A 1
C26 C -0.0067(7) 0.0427(4) 0.4222(4) 0.142(3) Uani 1 1 d . A .
H26 H 0.0410 0.0110 0.4388 0.171 Uiso 1 1 calc R . .
C27' C 0.0883(13) 0.3607(6) 0.4990(5) 0.091(3) Uani 0.491(4) 1 d PD A 2
H27' H 0.0627 0.3175 0.5056 0.109 Uiso 0.491(4) 1 calc PR A 2
C28' C 0.120(3) 0.3757(9) 0.4471(6) 0.074(2) Uani 0.491(4) 1 d PD A 2
C29' C 0.1529(14) 0.4424(7) 0.4388(5) 0.095(3) Uani 0.491(4) 1 d PD A 2
H29' H 0.1702 0.4549 0.4036 0.113 Uiso 0.491(4) 1 calc PR A 2
C30' C 0.1608(10) 0.4909(7) 0.4820(4) 0.090(2) Uani 0.491(4) 1 d PD A 2
H30' H 0.1903 0.5333 0.4766 0.108 Uiso 0.491(4) 1 calc PR A 2
C31' C 0.1249(10) 0.4761(5) 0.5331(5) 0.084(2) Uani 0.491(4) 1 d PD A 2
C32' C 0.0947(10) 0.4096(5) 0.5418(4) 0.080(2) Uani 0.491(4) 1 d PD A 2
C33' C 0.0587(10) 0.3923(6) 0.5916(4) 0.106(2) Uani 0.491(4) 1 d PD A 2
H33' H 0.0331 0.3488 0.5972 0.127 Uiso 0.491(4) 1 calc PR A 2
C34' C 0.0616(11) 0.4417(6) 0.6333(6) 0.116(3) Uani 0.491(4) 1 d PD A 2
H34' H 0.0404 0.4302 0.6678 0.139 Uiso 0.491(4) 1 calc PR A 2
C35' C 0.0950(11) 0.5076(6) 0.6250(5) 0.106(3) Uani 0.491(4) 1 d PD A 2
H35' H 0.0952 0.5399 0.6535 0.127 Uiso 0.491(4) 1 calc PR A 2
C36' C 0.1276(11) 0.5251(7) 0.5745(5) 0.101(3) Uani 0.491(4) 1 d PD A 2
H36' H 0.1511 0.5690 0.5684 0.121 Uiso 0.491(4) 1 calc PR A 2
C37 C 0.1106(2) 0.48282(12) 0.27725(12) 0.1248(10) Uani 0.50 1 d P . .
H37A H 0.1705 0.4637 0.2991 0.187 Uiso 0.50 1 calc PR . .
H37B H 0.0781 0.5151 0.2997 0.187 Uiso 0.50 1 calc PR . .
H37C H 0.1314 0.5054 0.2448 0.187 Uiso 0.50 1 calc PR . .


_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 N1 2.112(3) 2 ?
Pd1 N1 2.112(3) . ?
Pd1 Cl1 2.203(2) . ?
Pd1 C37 2.203(2) 2 ?
Pd1 Cl1 2.203(2) 2 ?
N1 C1 1.279(5) . ?
N1 C8 1.446(5) . ?
C1 C2 1.473(6) . ?
C1 C1 1.508(8) 2 ?
C2 C7 1.378(6) . ?
C2 C3 1.402(6) . ?
C3 C2 1.402(6) 2 ?
C3 C4 1.413(10) . ?
C4 C5 1.393(7) 2 ?
C4 C5 1.393(7) . ?
C5 C6 1.351(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 C13 1.378(7) . ?
C9 C10 1.414(6) . ?
C9 C16 1.519(6) . ?
C10 C11 1.357(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(7) . ?
C11 C14 1.510(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.496(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C28 1.515(8) . ?
C16 C28' 1.515(8) . ?
C16 C18 1.540(7) . ?
C17 C18 1.322(7) . ?
C17 C22 1.449(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.424(7) . ?
C19 C20 1.368(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(8) . ?
C21 C26 1.447(9) . ?
C22 C23 1.371(8) . ?
C23 C24 1.360(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.351(11) . ?
C25 H25 0.9300 . ?
C27 C28 1.390(9) . ?
C27 C32 1.399(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(9) . ?
C29 C30 1.389(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9300 . ?
C31 C36 1.382(9) . ?
C31 C32 1.393(9) . ?
C32 C33 1.392(9) . ?
C33 C34 1.375(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C26 H26 0.9300 . ?
C27' C28' 1.383(9) . ?
C27' C32' 1.396(9) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.400(9) . ?
C29' C30' 1.400(9) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.391(9) . ?
C30' H30' 0.9300 . ?
C31' C36' 1.377(9) . ?
C31' C32' 1.384(9) . ?
C32' C33' 1.374(9) . ?
C33' C34' 1.387(9) . ?
C33' H33' 0.9300 . ?
C34' C35' 1.384(9) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.370(9) . ?
C35' H35' 0.9300 . ?
C36' H36' 0.9300 . ?

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 Pd1 N1 79.92(18) 2 . ?
N1 Pd1 Cl1 175.78(13) 2 . ?
N1 Pd1 Cl1 97.05(11) . . ?
N1 Pd1 C37 97.05(11) 2 2 ?
N1 Pd1 C37 175.78(13) . 2 ?
Cl1 Pd1 C37 86.11(13) . 2 ?
N1 Pd1 Cl1 97.05(11) 2 2 ?
N1 Pd1 Cl1 175.78(13) . 2 ?
Cl1 Pd1 Cl1 86.11(13) . 2 ?
C37 Pd1 Cl1 0.00(16) 2 2 ?
C1 N1 C8 121.2(3) . . ?
C1 N1 Pd1 111.9(3) . . ?
C8 N1 Pd1 126.9(3) . . ?
N1 C1 C2 134.9(4) . . ?
N1 C1 C1 118.1(2) . 2 ?
C2 C1 C1 107.0(2) . 2 ?
C7 C2 C3 120.6(5) . . ?
C7 C2 C1 134.2(4) . . ?
C3 C2 C1 105.2(4) . . ?
C2 C3 C2 115.5(6) . 2 ?
C2 C3 C4 122.3(3) . . ?
C2 C3 C4 122.3(3) 2 . ?
C5 C4 C5 129.8(8) 2 . ?
C5 C4 C3 115.1(4) 2 . ?
C5 C4 C3 115.1(4) . . ?
C6 C5 C4 123.1(6) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 121.9(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 117.0(5) . . ?
C2 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
C9 C8 C13 123.7(4) . . ?
C9 C8 N1 118.2(4) . . ?
C13 C8 N1 117.9(4) . . ?
C8 C9 C10 116.3(5) . . ?
C8 C9 C16 121.7(4) . . ?
C10 C9 C16 122.0(4) . . ?
C11 C10 C9 123.4(5) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 116.3(5) . . ?
C10 C11 C14 122.3(5) . . ?
C12 C11 C14 121.4(5) . . ?
C13 C12 C11 123.9(5) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C8 C13 C12 116.3(5) . . ?
C8 C13 C15 122.1(5) . . ?
C12 C13 C15 121.6(5) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C16 C28' 12.8(11) . . ?
C28 C16 C9 117.2(14) . . ?
C28' C16 C9 110.4(13) . . ?
C28 C16 C18 107.8(6) . . ?
C28' C16 C18 120.6(7) . . ?
C9 C16 C18 108.8(4) . . ?
C18 C17 C22 123.1(5) . . ?
C18 C17 H17 118.5 . . ?
C22 C17 H17 118.5 . . ?
C17 C18 C19 117.8(5) . . ?
C17 C18 C16 121.6(5) . . ?
C19 C18 C16 120.6(4) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.1(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 C26 120.5(7) . . ?
C22 C21 C26 119.6(6) . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 C17 123.0(6) . . ?
C21 C22 C17 117.1(5) . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 122.2(8) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C28 C27 C32 123.3(10) . . ?
C28 C27 H27 118.4 . . ?
C32 C27 H27 118.4 . . ?
C29 C28 C27 115.5(9) . . ?
C29 C28 C16 124.5(10) . . ?
C27 C28 C16 119.9(10) . . ?
C28 C29 C30 120.9(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 124.0(11) . . ?
C31 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?
C30 C31 C36 126.3(11) . . ?
C30 C31 C32 115.2(10) . . ?
C36 C31 C32 118.4(11) . . ?
C33 C32 C31 119.9(10) . . ?
C33 C32 C27 119.2(11) . . ?
C31 C32 C27 120.7(10) . . ?
C34 C33 C32 121.2(12) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 117.5(12) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C36 C35 C34 122.7(12) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C31 120.1(13) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C25 C26 C21 117.3(8) . . ?
C25 C26 H26 121.4 . . ?
C21 C26 H26 121.4 . . ?
C28' C27' C32' 121.0(10) . . ?
C28' C27' H27' 119.5 . . ?
C32' C27' H27' 119.5 . . ?
C27' C28' C29' 117.1(10) . . ?
C27' C28' C16 123.0(10) . . ?
C29' C28' C16 119.5(10) . . ?
C30' C29' C28' 121.7(11) . . ?
C30' C29' H29' 119.2 . . ?
C28' C29' H29' 119.2 . . ?
C31' C30' C29' 120.3(12) . . ?
C31' C30' H30' 119.8 . . ?
C29' C30' H30' 119.8 . . ?
C36' C31' C32' 122.2(11) . . ?
C36' C31' C30' 120.3(11) . . ?
C32' C31' C30' 117.4(10) . . ?
C33' C32' C31' 119.6(10) . . ?
C33' C32' C27' 118.1(11) . . ?
C31' C32' C27' 121.9(10) . . ?
C32' C33' C34' 118.0(12) . . ?
C32' C33' H33' 121.0 . . ?
C34' C33' H33' 121.0 . . ?
C35' C34' C33' 122.0(13) . . ?
C35' C34' H34' 119.0 . . ?
C33' C34' H34' 119.0 . . ?
C36' C35' C34' 119.6(13) . . ?
C36' C35' H35' 120.2 . . ?
C34' C35' H35' 120.2 . . ?
C35' C36' C31' 118.4(13) . . ?
C35' C36' H36' 120.8 . . ?
C31' C36' H36' 120.8 . . ?

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 -0.012 0.250 0.738 438.8 41.8
2 -0.017 0.750 0.233 438.8 41.8
3 0.140 0.063 0.862 9.7 -0.6
4 0.140 0.937 0.362 9.7 -0.6
5 0.360 0.437 0.138 9.7 -0.5
6 0.360 0.563 0.638 9.7 -0.4
7 0.640 0.437 0.362 9.7 -0.6
8 0.640 0.563 0.862 9.7 -0.6
9 0.860 0.063 0.638 9.7 -0.4
10 0.860 0.937 0.138 9.7 -0.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200629a_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 2062233'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H51 Cl N2 Pd'
_chemical_formula_weight         929.87

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'

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

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

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

_cell_length_a                   15.8600(16)
_cell_length_b                   16.3701(17)
_cell_length_c                   18.8102(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.030(4)
_cell_angle_gamma                90
_cell_volume                     4693.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1723
_cell_measurement_theta_min      2.574
_cell_measurement_theta_max      27.572

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8226
_diffrn_reflns_av_unetI/netI     0.3252
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8226
_reflns_number_gt                2672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)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         8226
_refine_ls_number_parameters     576
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.40743(6) 0.29718(5) 0.09483(5) 0.0493(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3041(6) 0.2161(7) 0.0283(5) 0.0409(11) Uani 0.598(7) 1 d . . P A 1
Cl1' Cl 0.4784(8) 0.2729(8) 0.0126(7) 0.0409(11) Uani 0.402(7) 1 d . . P A 2
N1 N 0.3510(6) 0.3162(6) 0.1817(5) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.4927(5) 0.3800(4) 0.1543(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.3955(7) 0.3661(7) 0.2271(6) 0.050(3) Uani 1 1 d . . . . .
C2 C 0.4733(7) 0.4005(6) 0.2139(6) 0.041(3) Uani 1 1 d . . . . .
C3 C 0.5076(8) 0.4575(6) 0.2723(6) 0.044(3) Uani 1 1 d . . . . .
C4 C 0.4524(8) 0.4579(6) 0.3162(6) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.3860(8) 0.4025(7) 0.2947(6) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.3272(7) 0.3922(7) 0.3352(7) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.282204 0.354018 0.321147 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3363(9) 0.4401(8) 0.3980(7) 0.079(4) Uani 1 1 d . U . . .
H7 H 0.297136 0.434217 0.426445 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4028(9) 0.4958(8) 0.4178(6) 0.070(4) Uani 1 1 d . U . . .
H8 H 0.408606 0.528120 0.459543 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4613(7) 0.5040(7) 0.3761(7) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.5367(9) 0.5572(8) 0.3922(7) 0.074(4) Uani 1 1 d . . . . .
H10 H 0.547213 0.592011 0.432799 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5890(9) 0.5573(7) 0.3516(7) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.636811 0.592610 0.363149 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5767(8) 0.5055(7) 0.2899(6) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.616840 0.505326 0.262036 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2794(7) 0.2717(6) 0.1923(5) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.1947(8) 0.2845(6) 0.1519(6) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.1319(7) 0.2286(7) 0.1566(7) 0.064(4) Uani 1 1 d . . . . .
H15 H 0.074736 0.235267 0.127044 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1515(8) 0.1632(7) 0.2036(7) 0.053(3) Uani 1 1 d . . . . .
C17 C 0.2324(9) 0.1552(6) 0.2434(6) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.245429 0.110522 0.275047 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3007(7) 0.2074(7) 0.2425(6) 0.052(3) Uani 1 1 d . . . . .
C19 C 0.1717(7) 0.3577(7) 0.1013(6) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.215723 0.357491 0.073559 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1887(8) 0.4330(7) 0.1443(6) 0.049(3) Uani 1 1 d . . . . .
C21 C 0.2551(8) 0.4846(7) 0.1395(7) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.289741 0.470612 0.108707 0.073 Uiso 1 1 calc R U . . .
C22 C 0.2717(8) 0.5552(8) 0.1783(8) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.314019 0.590902 0.170839 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2280(10) 0.5738(9) 0.2268(7) 0.081(4) Uani 1 1 d . . . . .
H23 H 0.244000 0.618999 0.257507 0.097 Uiso 1 1 calc R U . . .
C24 C 0.1568(11) 0.5239(9) 0.2312(7) 0.082(4) Uani 1 1 d . . . . .
H24 H 0.123232 0.538942 0.262578 0.098 Uiso 1 1 calc R U . . .
C25 C 0.1369(9) 0.4565(8) 0.1916(8) 0.066(4) Uani 1 1 d . . . . .
C26 C 0.0650(10) 0.4080(9) 0.1945(8) 0.082(4) Uani 1 1 d . . . . .
H26A H 0.041712 0.426966 0.234107 0.099 Uiso 1 1 calc R U . . .
H26B H 0.083821 0.351840 0.204735 0.099 Uiso 1 1 calc R U . . .
C27 C -0.0040(10) 0.4124(10) 0.1234(10) 0.103(5) Uani 1 1 d . . . . .
H27A H -0.055243 0.385396 0.131021 0.123 Uiso 1 1 calc R U . . .
H27B H -0.019144 0.469592 0.114677 0.123 Uiso 1 1 calc R U . . .
C28 C 0.0082(9) 0.3800(9) 0.0546(8) 0.077(4) Uani 1 1 d . . . . .
C29 C 0.0896(9) 0.3511(7) 0.0458(7) 0.061(3) Uani 1 1 d . . . . .
C30 C 0.0898(9) 0.3270(7) -0.0244(7) 0.069(4) Uani 1 1 d . . . . .
H30 H 0.143459 0.315465 -0.033225 0.083 Uiso 1 1 calc R U . . .
C31 C 0.0172(10) 0.3195(10) -0.0803(9) 0.104(6) Uani 1 1 d . U . . .
H31 H 0.018175 0.298562 -0.126046 0.125 Uiso 1 1 calc R U . . .
C32 C -0.0592(12) 0.3447(10) -0.0662(10) 0.111(6) Uani 1 1 d . U . . .
H32 H -0.110089 0.345435 -0.105302 0.133 Uiso 1 1 calc R U . . .
C33 C -0.0647(10) 0.3669(11) -0.0030(11) 0.116(6) Uani 1 1 d . . . . .
H33 H -0.119842 0.374520 0.004244 0.139 Uiso 1 1 calc R U . . .
C34 C 0.0831(7) 0.1037(7) 0.2039(8) 0.089(5) Uani 1 1 d . . . . .
H34A H 0.042436 0.126972 0.227756 0.134 Uiso 1 1 calc R U . . .
H34B H 0.109266 0.055737 0.230297 0.134 Uiso 1 1 calc R U . . .
H34C H 0.052699 0.089334 0.153964 0.134 Uiso 1 1 calc R U . . .
C35 C 0.3884(7) 0.1930(7) 0.2859(6) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.427591 0.197751 0.255305 0.100 Uiso 1 1 calc R U . . .
H35B H 0.392703 0.139055 0.306656 0.100 Uiso 1 1 calc R U . . .
H35C H 0.404072 0.232481 0.325122 0.100 Uiso 1 1 calc R U . . .
C36 C 0.5608(7) 0.4215(7) 0.1373(6) 0.052(3) Uani 1 1 d D . . . .
C37 C 0.6400(7) 0.3828(7) 0.1471(6) 0.058(3) Uani 1 1 d D . . . .
C38 C 0.7006(7) 0.4244(6) 0.1210(5) 0.050(3) Uani 1 1 d D . . . .
H38 H 0.753029 0.397728 0.123105 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6903(8) 0.5011(7) 0.0923(6) 0.059(3) Uani 1 1 d D . . . .
C40 C 0.6094(7) 0.5340(7) 0.0825(6) 0.055(3) Uani 1 1 d D . . . .
H40 H 0.597376 0.584387 0.058988 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5444(7) 0.4962(6) 0.1057(6) 0.044(3) Uani 1 1 d D . . . .
C42 C 0.6587(6) 0.3004(7) 0.1822(6) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.606963 0.267647 0.158312 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7328(8) 0.2589(8) 0.1622(7) 0.061(4) Uani 1 1 d . . . . .
C44 C 0.7142(9) 0.2020(9) 0.1101(8) 0.076(4) Uani 1 1 d . . . . .
H44 H 0.655518 0.191495 0.086566 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7762(12) 0.1582(9) 0.0891(7) 0.091(5) Uani 1 1 d . . . . .
H45 H 0.759422 0.118695 0.052352 0.109 Uiso 1 1 calc R U . . .
C46 C 0.8611(13) 0.1721(12) 0.1214(10) 0.114(6) Uani 1 1 d . . . . .
H46 H 0.904152 0.144705 0.105784 0.137 Uiso 1 1 calc R U . . .
C47 C 0.8829(9) 0.2264(8) 0.1766(8) 0.076(4) Uani 1 1 d . . . . .
H47 H 0.942272 0.233964 0.199764 0.091 Uiso 1 1 calc R U . . .
C48 C 0.8227(10) 0.2728(7) 0.2023(9) 0.074(4) Uani 1 1 d . . . . .
C49 C 0.8546(9) 0.3294(10) 0.2688(8) 0.091(5) Uani 1 1 d . . . . .
H49A H 0.883739 0.294548 0.309949 0.109 Uiso 1 1 calc R U . . .
H49B H 0.900011 0.363087 0.258282 0.109 Uiso 1 1 calc R U . . .
C50 C 0.8016(9) 0.3827(9) 0.2961(8) 0.081(4) Uani 1 1 d . . . . .
H50A H 0.777615 0.424247 0.259364 0.098 Uiso 1 1 calc R U . . .
H50B H 0.837124 0.409757 0.340127 0.098 Uiso 1 1 calc R U . . .
C51 C 0.7275(9) 0.3375(7) 0.3148(7) 0.068(4) Uani 1 1 d . . . . .
C52 C 0.6635(7) 0.2979(7) 0.2625(6) 0.053(3) Uani 1 1 d . . . . .
C53 C 0.6022(8) 0.2572(7) 0.2848(7) 0.064(4) Uani 1 1 d . . . . .
H53 H 0.555401 0.233935 0.249488 0.077 Uiso 1 1 calc R U . . .
C54 C 0.6062(8) 0.2492(8) 0.3558(9) 0.081(4) Uani 1 1 d . . . . .
H54 H 0.564121 0.218080 0.369349 0.097 Uiso 1 1 calc R U . . .
C55 C 0.6691(10) 0.2847(9) 0.4074(8) 0.091(4) Uani 1 1 d . U . . .
H55 H 0.671842 0.278134 0.457137 0.109 Uiso 1 1 calc R U . . .
C56 C 0.7309(9) 0.3318(8) 0.3869(7) 0.091(5) Uani 1 1 d . . . . .
H56 H 0.774215 0.359073 0.422408 0.109 Uiso 1 1 calc R U . . .
C57 C 0.7584(7) 0.5421(7) 0.0668(7) 0.083(4) Uani 1 1 d . . . . .
H57A H 0.763072 0.516749 0.021965 0.124 Uiso 1 1 calc R U . . .
H57B H 0.813539 0.537793 0.103985 0.124 Uiso 1 1 calc R U . . .
H57C H 0.743392 0.598659 0.057509 0.124 Uiso 1 1 calc R U . . .
C58 C 0.4581(7) 0.5340(6) 0.0936(6) 0.052(3) Uani 1 1 d . . . . .
H58A H 0.413662 0.492448 0.082333 0.078 Uiso 1 1 calc R U . . .
H58B H 0.448414 0.571683 0.053038 0.078 Uiso 1 1 calc R U . . .
H58C H 0.455520 0.562676 0.137465 0.078 Uiso 1 1 calc R U . . .
C59 C 0.489(2) 0.286(2) 0.0221(18) 0.0409(11) Uani 0.598(7) 1 d . . P A 1
H59A H 0.500386 0.338765 0.005197 0.061 Uiso 0.598(7) 1 calc R U P A 1
H59B H 0.459951 0.252505 -0.019601 0.061 Uiso 0.598(7) 1 calc R U P A 1
H59C H 0.543533 0.260371 0.047935 0.061 Uiso 0.598(7) 1 calc R U P A 1
C59' C 0.313(4) 0.208(4) 0.039(3) 0.0409(11) Uani 0.402(7) 1 d . . P A 2
H59D H 0.335010 0.154163 0.054709 0.061 Uiso 0.402(7) 1 calc R U P A 2
H59E H 0.303323 0.213118 -0.013117 0.061 Uiso 0.402(7) 1 calc R U P A 2
H59F H 0.259013 0.216432 0.051721 0.061 Uiso 0.402(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.020(8) . ?
Pd1 N1 2.092(8) . ?
Pd1 C59 2.14(3) . ?
Pd1 C59' 2.14(7) . ?
Pd1 Cl1' 2.186(13) . ?
Pd1 Cl1 2.209(11) . ?
N1 C1 1.249(12) . ?
N1 C13 1.409(12) . ?
N2 C2 1.287(11) . ?
N2 C36 1.386(12) . ?
C1 C2 1.438(13) . ?
C1 C5 1.451(14) . ?
C2 C3 1.428(14) . ?
C3 C12 1.315(13) . ?
C3 C4 1.360(13) . ?
C4 C9 1.331(13) . ?
C4 C5 1.364(13) . ?
C5 C6 1.368(13) . ?
C6 C7 1.392(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.442(15) . ?
C10 C11 1.273(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.365(13) . ?
C13 C18 1.392(13) . ?
C14 C15 1.373(13) . ?
C14 C19 1.511(14) . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.301(14) . ?
C16 C34 1.459(13) . ?
C17 C18 1.383(14) . ?
C17 H17 0.9300 . ?
C18 C35 1.425(13) . ?
C19 C29 1.432(15) . ?
C19 C20 1.457(14) . ?
C19 H19 0.9800 . ?
C20 C21 1.373(14) . ?
C20 C25 1.420(15) . ?
C21 C22 1.354(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.323(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.320(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(15) . ?
C26 C27 1.477(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.460(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.367(19) . ?
C28 C29 1.426(16) . ?
C29 C30 1.379(14) . ?
C30 C31 1.334(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.268(18) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.354(8) . ?
C36 C37 1.373(8) . ?
C37 C38 1.374(8) . ?
C37 C42 1.495(14) . ?
C38 C39 1.359(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.357(8) . ?
C39 C57 1.461(13) . ?
C40 C41 1.373(8) . ?
C40 H40 0.9300 . ?
C41 C58 1.461(13) . ?
C42 C52 1.490(13) . ?
C42 C43 1.493(14) . ?
C42 H42 0.9800 . ?
C43 C44 1.324(15) . ?
C43 C48 1.435(16) . ?
C44 C45 1.361(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.335(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.338(18) . ?
C46 H46 0.9300 . ?
C47 C48 1.406(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.526(17) . ?
C49 C50 1.403(16) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.510(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.346(15) . ?
C51 C52 1.366(15) . ?
C52 C53 1.339(14) . ?
C53 C54 1.325(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.320(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(16) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 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
N2 Pd1 N1 80.4(4) . . ?
N2 Pd1 C59 89.0(8) . . ?
N1 Pd1 C59 168.3(8) . . ?
N2 Pd1 C59' 175.4(15) . . ?
N1 Pd1 C59' 95.2(16) . . ?
N2 Pd1 Cl1' 96.7(3) . . ?
N1 Pd1 Cl1' 174.1(5) . . ?
C59' Pd1 Cl1' 87.6(16) . . ?
N2 Pd1 Cl1 174.3(3) . . ?
N1 Pd1 Cl1 97.0(4) . . ?
C59 Pd1 Cl1 94.0(8) . . ?
C1 N1 C13 124.6(10) . . ?
C1 N1 Pd1 110.3(8) . . ?
C13 N1 Pd1 124.7(7) . . ?
C2 N2 C36 117.5(9) . . ?
C2 N2 Pd1 111.9(7) . . ?
C36 N2 Pd1 130.3(7) . . ?
N1 C1 C2 119.3(12) . . ?
N1 C1 C5 133.7(11) . . ?
C2 C1 C5 107.0(11) . . ?
N2 C2 C3 135.1(10) . . ?
N2 C2 C1 118.0(11) . . ?
C3 C2 C1 106.7(10) . . ?
C12 C3 C4 118.3(11) . . ?
C12 C3 C2 134.4(10) . . ?
C4 C3 C2 107.3(10) . . ?
C9 C4 C3 125.6(11) . . ?
C9 C4 C5 121.3(11) . . ?
C3 C4 C5 113.1(10) . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 C1 105.8(10) . . ?
C6 C5 C1 133.7(12) . . ?
C5 C6 C7 118.4(12) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 120.0(11) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 119.8(12) . . ?
C4 C9 C10 114.1(11) . . ?
C8 C9 C10 126.1(12) . . ?
C11 C10 C9 121.0(12) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.9(13) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C3 C12 C11 119.0(11) . . ?
C3 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C18 120.7(10) . . ?
C14 C13 N1 123.3(10) . . ?
C18 C13 N1 115.7(9) . . ?
C13 C14 C15 118.8(10) . . ?
C13 C14 C19 120.1(10) . . ?
C15 C14 C19 121.1(11) . . ?
C16 C15 C14 121.6(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 117.5(11) . . ?
C17 C16 C34 123.1(12) . . ?
C15 C16 C34 119.3(11) . . ?
C16 C17 C18 125.6(11) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
C17 C18 C13 115.6(10) . . ?
C17 C18 C35 122.3(12) . . ?
C13 C18 C35 122.0(11) . . ?
C29 C19 C20 117.4(10) . . ?
C29 C19 C14 114.3(10) . . ?
C20 C19 C14 110.2(10) . . ?
C29 C19 H19 104.4 . . ?
C20 C19 H19 104.4 . . ?
C14 C19 H19 104.4 . . ?
C21 C20 C25 117.5(11) . . ?
C21 C20 C19 120.7(11) . . ?
C25 C20 C19 121.8(11) . . ?
C22 C21 C20 121.9(12) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 120.5(13) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.1(14) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 121.3(14) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 121.4(15) . . ?
C24 C25 C20 119.4(13) . . ?
C26 C25 C20 119.2(12) . . ?
C25 C26 C27 110.2(13) . . ?
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 . . ?
C28 C27 C26 122.6(12) . . ?
C28 C27 H27A 106.7 . . ?
C26 C27 H27A 106.7 . . ?
C28 C27 H27B 106.7 . . ?
C26 C27 H27B 106.7 . . ?
H27A C27 H27B 106.6 . . ?
C33 C28 C29 116.7(15) . . ?
C33 C28 C27 118.0(15) . . ?
C29 C28 C27 124.7(13) . . ?
C30 C29 C28 116.6(13) . . ?
C30 C29 C19 118.5(12) . . ?
C28 C29 C19 124.1(12) . . ?
C31 C30 C29 123.4(14) . . ?
C31 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C30 C31 C32 115.8(16) . . ?
C30 C31 H31 122.1 . . ?
C32 C31 H31 122.1 . . ?
C33 C32 C31 124.1(18) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C32 C33 C28 121.8(18) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 122.2(11) . . ?
C41 C36 N2 118.5(10) . . ?
C37 C36 N2 119.1(10) . . ?
C36 C37 C38 115.4(10) . . ?
C36 C37 C42 122.5(9) . . ?
C38 C37 C42 122.1(10) . . ?
C39 C38 C37 125.5(10) . . ?
C39 C38 H38 117.3 . . ?
C37 C38 H38 117.3 . . ?
C40 C39 C38 115.2(10) . . ?
C40 C39 C57 122.1(10) . . ?
C38 C39 C57 122.4(10) . . ?
C39 C40 C41 122.9(10) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C36 C41 C40 118.5(10) . . ?
C36 C41 C58 120.6(10) . . ?
C40 C41 C58 120.8(10) . . ?
C52 C42 C43 114.7(9) . . ?
C52 C42 C37 114.9(9) . . ?
C43 C42 C37 112.0(9) . . ?
C52 C42 H42 104.6 . . ?
C43 C42 H42 104.6 . . ?
C37 C42 H42 104.6 . . ?
C44 C43 C48 119.1(12) . . ?
C44 C43 C42 118.5(12) . . ?
C48 C43 C42 122.2(13) . . ?
C43 C44 C45 123.7(14) . . ?
C43 C44 H44 118.1 . . ?
C45 C44 H44 118.1 . . ?
C46 C45 C44 119.8(16) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 118.6(16) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 124.8(15) . . ?
C46 C47 H47 117.6 . . ?
C48 C47 H47 117.6 . . ?
C47 C48 C43 113.9(13) . . ?
C47 C48 C49 120.4(14) . . ?
C43 C48 C49 125.7(13) . . ?
C50 C49 C48 125.5(13) . . ?
C50 C49 H49A 105.9 . . ?
C48 C49 H49A 105.9 . . ?
C50 C49 H49B 105.9 . . ?
C48 C49 H49B 105.9 . . ?
H49A C49 H49B 106.3 . . ?
C49 C50 C51 111.3(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 . . ?
C56 C51 C52 120.6(12) . . ?
C56 C51 C50 116.8(12) . . ?
C52 C51 C50 122.4(12) . . ?
C53 C52 C51 118.0(12) . . ?
C53 C52 C42 119.5(11) . . ?
C51 C52 C42 122.5(11) . . ?
C54 C53 C52 121.9(13) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C55 C54 C53 121.0(13) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 119.3(14) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 119.1(13) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C39 C57 H57A 109.5 . . ?
C39 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C39 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C58 H58A 109.5 . . ?
C41 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C41 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Pd1 C59 H59A 109.5 . . ?
Pd1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Pd1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Pd1 C59' H59D 109.5 . . ?
Pd1 C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
Pd1 C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.135



####################################################################### 
# 
# 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_191019a
_database_code_depnum_ccdc_archive 'CCDC 2062232'
loop_
_audit_author_name
_audit_author_address
'Shengyu Dai'
;Anhui University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H52 Br2 N2 Ni'
_chemical_formula_weight         1139.67

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   17.6855(16)
_cell_length_b                   19.5147(18)
_cell_length_c                   21.7741(19)
_cell_angle_alpha                66.1380(10)
_cell_angle_beta                 87.031(3)
_cell_angle_gamma                70.111(2)
_cell_volume                     6430.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3261
_cell_measurement_theta_min      2.439
_cell_measurement_theta_max      27.754

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      1.108
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7425
_exptl_absorpt_correction_T_max  0.9394
_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            33040
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.2503
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.02
_reflns_number_total             22376
_reflns_number_gt                6676
_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)+(0.0525P)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         22376
_refine_ls_number_parameters     1359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2212
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.2475
_refine_ls_wR_factor_gt          0.2321
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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 0.62817(8) 0.15454(8) 0.32989(7) 0.0614(5) Uani 1 1 d . . .
Ni2 Ni 0.18972(9) 0.58439(9) 0.24376(8) 0.0724(5) Uani 1 1 d . . .
Br1 Br 0.58658(8) 0.14472(8) 0.43543(7) 0.0913(5) Uani 1 1 d . . .
Br2 Br 0.58913(8) 0.27268(7) 0.23045(6) 0.0833(5) Uani 1 1 d . . .
Br3 Br 0.11348(9) 0.65207(10) 0.30726(8) 0.1186(6) Uani 1 1 d . . .
Br4 Br 0.15272(9) 0.49438(9) 0.21744(8) 0.1125(6) Uani 1 1 d . . .
N1 N 0.7467(5) 0.1054(5) 0.3225(4) 0.055(2) Uani 1 1 d . . .
N2 N 0.6207(6) 0.0591(5) 0.3193(4) 0.064(3) Uani 1 1 d . . .
N3 N 0.3087(6) 0.5449(6) 0.2752(5) 0.062(3) Uani 1 1 d . . .
N4 N 0.2208(7) 0.6644(5) 0.1618(5) 0.069(3) Uani 1 1 d . . .
C1 C 0.7596(7) 0.0425(7) 0.3116(5) 0.061(3) Uani 1 1 d . . .
C2 C 0.6925(8) 0.0149(7) 0.3124(6) 0.065(3) Uani 1 1 d . . .
C3 C 0.7254(9) -0.0632(8) 0.3063(6) 0.072(4) Uani 1 1 d . . .
C4 C 0.8057(10) -0.0758(9) 0.3002(6) 0.082(4) Uani 1 1 d . . .
C5 C 0.8336(9) -0.0145(8) 0.2976(6) 0.071(4) Uani 1 1 d . . .
C6 C 0.9116(9) -0.0191(8) 0.2875(6) 0.078(4) Uani 1 1 d . . .
H6 H 0.9295 0.0203 0.2882 0.093 Uiso 1 1 calc R . .
C7 C 0.9652(8) -0.0852(9) 0.2759(6) 0.097(5) Uani 1 1 d . . .
H7 H 1.0182 -0.0885 0.2677 0.116 Uiso 1 1 calc R . .
C8 C 0.9383(10) -0.1443(9) 0.2770(7) 0.090(5) Uani 1 1 d . . .
H8 H 0.9741 -0.1866 0.2687 0.108 Uiso 1 1 calc R . .
C9 C 0.8611(11) -0.1436(9) 0.2897(7) 0.087(4) Uani 1 1 d . . .
C10 C 0.8257(12) -0.2010(10) 0.2959(8) 0.113(5) Uani 1 1 d . . .
H10 H 0.8576 -0.2479 0.2923 0.136 Uiso 1 1 calc R . .
C11 C 0.7487(11) -0.1906(9) 0.3068(7) 0.101(5) Uani 1 1 d . . .
H11 H 0.7295 -0.2313 0.3123 0.121 Uiso 1 1 calc R . .
C12 C 0.6955(8) -0.1204(9) 0.3102(6) 0.087(4) Uani 1 1 d . . .
H12 H 0.6411 -0.1130 0.3149 0.105 Uiso 1 1 calc R . .
C13 C 0.8089(7) 0.1354(7) 0.3273(6) 0.060(3) Uani 1 1 d . . .
C14 C 0.8402(7) 0.1174(7) 0.3939(6) 0.054(3) Uani 1 1 d . . .
C15 C 0.8962(7) 0.1511(7) 0.3979(6) 0.060(3) Uani 1 1 d . . .
H15 H 0.9168 0.1402 0.4406 0.072 Uiso 1 1 calc R . .
C16 C 0.9227(7) 0.1985(7) 0.3443(7) 0.053(3) Uani 1 1 d . . .
C17 C 0.8948(7) 0.2128(6) 0.2808(6) 0.063(3) Uani 1 1 d . . .
H17 H 0.9142 0.2440 0.2433 0.076 Uiso 1 1 calc R . .
C18 C 0.8389(7) 0.1823(7) 0.2714(6) 0.062(3) Uani 1 1 d . . .
C19 C 0.8171(6) 0.0600(7) 0.4543(6) 0.057(3) Uani 1 1 d . . .
H19 H 0.7592 0.0736 0.4438 0.069 Uiso 1 1 calc R . .
C20 C 0.8637(7) 0.0077(7) 0.5789(6) 0.064(3) Uani 1 1 d . . .
H20 H 0.8931 -0.0413 0.5779 0.076 Uiso 1 1 calc R . .
C21 C 0.8219(7) 0.0685(7) 0.5222(6) 0.057(3) Uani 1 1 d . . .
C22 C 0.7774(7) 0.1437(7) 0.5226(6) 0.072(4) Uani 1 1 d . . .
H22 H 0.7502 0.1867 0.4829 0.086 Uiso 1 1 calc R . .
C23 C 0.7748(7) 0.1526(7) 0.5811(7) 0.082(4) Uani 1 1 d . . .
H23 H 0.7440 0.2020 0.5808 0.098 Uiso 1 1 calc R . .
C24 C 0.8173(7) 0.0894(7) 0.6437(6) 0.067(3) Uani 1 1 d . . .
C25 C 0.8641(7) 0.0161(7) 0.6393(6) 0.068(3) Uani 1 1 d . . .
C26 C 0.9077(7) -0.0479(8) 0.7001(7) 0.084(4) Uani 1 1 d . . .
H26 H 0.9410 -0.0959 0.6991 0.101 Uiso 1 1 calc R . .
C27 C 0.9015(8) -0.0402(8) 0.7614(6) 0.087(4) Uani 1 1 d . . .
H27 H 0.9297 -0.0836 0.8006 0.105 Uiso 1 1 calc R . .
C28 C 0.8538(8) 0.0314(9) 0.7650(7) 0.086(4) Uani 1 1 d . . .
H28 H 0.8487 0.0353 0.8063 0.103 Uiso 1 1 calc R . .
C29 C 0.8150(7) 0.0951(8) 0.7073(7) 0.075(4) Uani 1 1 d . . .
H29 H 0.7861 0.1439 0.7091 0.090 Uiso 1 1 calc R . .
C30 C 0.9325(9) -0.0602(9) 0.4514(6) 0.083(4) Uani 1 1 d . . .
H30 H 0.9669 -0.0309 0.4400 0.100 Uiso 1 1 calc R . .
C31 C 0.8539(9) -0.0265(8) 0.4644(6) 0.067(4) Uani 1 1 d . . .
C32 C 0.8026(9) -0.0703(10) 0.4814(6) 0.086(4) Uani 1 1 d . . .
H32 H 0.7500 -0.0477 0.4900 0.103 Uiso 1 1 calc R . .
C33 C 0.8298(11) -0.1479(12) 0.4855(7) 0.114(6) Uani 1 1 d . . .
H33 H 0.7954 -0.1772 0.4968 0.137 Uiso 1 1 calc R . .
C34 C 0.9084(14) -0.1817(12) 0.4725(8) 0.098(5) Uani 1 1 d . . .
C35 C 0.9597(13) -0.1378(10) 0.4555(7) 0.093(5) Uani 1 1 d . . .
C36 C 1.0383(13) -0.1716(13) 0.4426(8) 0.133(6) Uani 1 1 d . . .
H36 H 1.0727 -0.1422 0.4312 0.159 Uiso 1 1 calc R . .
C37 C 1.0656(14) -0.2492(14) 0.4466(10) 0.152(8) Uani 1 1 d . . .
H37 H 1.1181 -0.2718 0.4380 0.183 Uiso 1 1 calc R . .
C38 C 1.0142(16) -0.2930(13) 0.4637(10) 0.142(7) Uani 1 1 d . . .
H38 H 1.0324 -0.3449 0.4664 0.171 Uiso 1 1 calc R . .
C39 C 0.9356(14) -0.2593(14) 0.4766(9) 0.152(8) Uani 1 1 d . . .
H39 H 0.9012 -0.2886 0.4880 0.182 Uiso 1 1 calc R . .
C40 C 0.9811(7) 0.2354(6) 0.3517(5) 0.077(4) Uani 1 1 d . . .
H40A H 0.9558 0.2737 0.3703 0.115 Uiso 1 1 calc R . .
H40B H 0.9975 0.2616 0.3082 0.115 Uiso 1 1 calc R . .
H40C H 1.0277 0.1945 0.3813 0.115 Uiso 1 1 calc R . .
C41 C 0.8067(7) 0.1987(7) 0.2001(6) 0.080(4) Uani 1 1 d . . .
H41A H 0.8107 0.1492 0.1986 0.121 Uiso 1 1 calc R . .
H41B H 0.8383 0.2235 0.1672 0.121 Uiso 1 1 calc R . .
H41C H 0.7513 0.2336 0.1904 0.121 Uiso 1 1 calc R . .
C42 C 0.5527(8) 0.0349(8) 0.3204(7) 0.077(4) Uani 1 1 d . . .
C43 C 0.5010(9) 0.0684(8) 0.2603(8) 0.088(4) Uani 1 1 d . . .
C44 C 0.4351(9) 0.0474(9) 0.2627(8) 0.105(5) Uani 1 1 d . . .
H44 H 0.4005 0.0700 0.2235 0.126 Uiso 1 1 calc R . .
C45 C 0.4157(9) -0.0083(9) 0.3233(8) 0.099(5) Uani 1 1 d . . .
C46 C 0.4661(9) -0.0380(8) 0.3798(7) 0.102(5) Uani 1 1 d . . .
H46 H 0.4543 -0.0731 0.4197 0.122 Uiso 1 1 calc R . .
C47 C 0.5345(8) -0.0185(8) 0.3813(8) 0.083(4) Uani 1 1 d . . .
C48 C 0.5212(8) 0.1249(8) 0.1951(7) 0.080(4) Uani 1 1 d . . .
H48 H 0.5471 0.1550 0.2078 0.096 Uiso 1 1 calc R . .
C49 C 0.4222(9) 0.1840(9) 0.0910(8) 0.106(5) Uani 1 1 d . . .
H49 H 0.4509 0.1421 0.0792 0.127 Uiso 1 1 calc R . .
C50 C 0.4483(9) 0.1867(10) 0.1451(8) 0.093(5) Uani 1 1 d . . .
C51 C 0.3985(10) 0.2498(11) 0.1642(8) 0.113(5) Uani 1 1 d . . .
H51 H 0.4161 0.2514 0.2029 0.135 Uiso 1 1 calc R . .
C52 C 0.3243(11) 0.3095(10) 0.1276(10) 0.129(6) Uani 1 1 d . . .
H52 H 0.2917 0.3465 0.1433 0.155 Uiso 1 1 calc R . .
C53 C 0.3036(12) 0.3091(13) 0.0666(10) 0.118(6) Uani 1 1 d . . .
C54 C 0.3478(11) 0.2466(12) 0.0485(10) 0.109(6) Uani 1 1 d . . .
C55 C 0.3213(11) 0.2445(11) -0.0071(10) 0.131(6) Uani 1 1 d . . .
H55 H 0.3502 0.2018 -0.0179 0.157 Uiso 1 1 calc R . .
C56 C 0.2512(12) 0.3042(13) -0.0508(10) 0.136(7) Uani 1 1 d . . .
H56 H 0.2364 0.3047 -0.0914 0.163 Uiso 1 1 calc R . .
C57 C 0.2080(12) 0.3598(13) -0.0284(11) 0.135(7) Uani 1 1 d . . .
H57 H 0.1594 0.3958 -0.0540 0.162 Uiso 1 1 calc R . .
C58 C 0.2260(11) 0.3703(10) 0.0270(10) 0.134(6) Uani 1 1 d . . .
H58 H 0.1935 0.4111 0.0386 0.161 Uiso 1 1 calc R . .
C59 C 0.6573(16) 0.0869(11) 0.1426(9) 0.128(6) Uani 1 1 d . . .
H59 H 0.6699 0.1288 0.1440 0.154 Uiso 1 1 calc R . .
C60 C 0.5837(13) 0.0784(13) 0.1620(8) 0.106(5) Uani 1 1 d . . .
C61 C 0.5649(13) 0.0158(16) 0.1598(9) 0.131(7) Uani 1 1 d . . .
H61 H 0.5156 0.0101 0.1728 0.157 Uiso 1 1 calc R . .
C62 C 0.6196(19) -0.0384(15) 0.1383(11) 0.167(9) Uani 1 1 d . . .
H62 H 0.6070 -0.0803 0.1368 0.201 Uiso 1 1 calc R . .
C63 C 0.693(2) -0.030(3) 0.1189(12) 0.165(11) Uani 1 1 d . . .
C64 C 0.7120(19) 0.033(2) 0.1210(12) 0.151(10) Uani 1 1 d . . .
C65 C 0.786(2) 0.0413(17) 0.1016(12) 0.187(10) Uani 1 1 d . . .
H65 H 0.7982 0.0832 0.1031 0.225 Uiso 1 1 calc R . .
C66 C 0.8403(19) -0.013(2) 0.0801(13) 0.187(12) Uani 1 1 d . . .
H66 H 0.8895 -0.0072 0.0671 0.224 Uiso 1 1 calc R . .
C67 C 0.821(2) -0.076(2) 0.0779(14) 0.187(11) Uani 1 1 d . . .
H67 H 0.8581 -0.1118 0.0635 0.225 Uiso 1 1 calc R . .
C68 C 0.748(2) -0.0840(16) 0.0973(13) 0.194(11) Uani 1 1 d . . .
H68 H 0.7353 -0.1259 0.0959 0.233 Uiso 1 1 calc R . .
C69 C 0.3428(9) -0.0293(10) 0.3221(8) 0.166(8) Uani 1 1 d . . .
H69A H 0.3565 -0.0861 0.3456 0.248 Uiso 1 1 calc R . .
H69B H 0.3230 -0.0124 0.2762 0.248 Uiso 1 1 calc R . .
H69C H 0.3018 -0.0030 0.3439 0.248 Uiso 1 1 calc R . .
C70 C 0.5899(7) -0.0577(7) 0.4475(6) 0.096(4) Uani 1 1 d . . .
H70A H 0.6013 -0.0173 0.4558 0.144 Uiso 1 1 calc R . .
H70B H 0.6395 -0.0956 0.4439 0.144 Uiso 1 1 calc R . .
H70C H 0.5634 -0.0847 0.4841 0.144 Uiso 1 1 calc R . .
C71 C 0.3466(8) 0.5833(7) 0.2318(7) 0.063(4) Uani 1 1 d . . .
C72 C 0.2958(9) 0.6557(7) 0.1670(6) 0.062(4) Uani 1 1 d . . .
C73 C 0.3460(9) 0.6970(9) 0.1290(8) 0.069(4) Uani 1 1 d . . .
C74 C 0.4276(9) 0.6482(8) 0.1621(7) 0.070(4) Uani 1 1 d . . .
C75 C 0.4309(9) 0.5794(8) 0.2206(7) 0.069(4) Uani 1 1 d . . .
C76 C 0.5049(8) 0.5237(7) 0.2587(6) 0.070(4) Uani 1 1 d . . .
H76 H 0.5078 0.4786 0.2976 0.084 Uiso 1 1 calc R . .
C77 C 0.5748(9) 0.5418(9) 0.2331(7) 0.083(4) Uani 1 1 d . . .
H77 H 0.6249 0.5057 0.2558 0.100 Uiso 1 1 calc R . .
C78 C 0.5734(9) 0.6104(9) 0.1760(8) 0.087(4) Uani 1 1 d . . .
H78 H 0.6214 0.6194 0.1632 0.104 Uiso 1 1 calc R . .
C79 C 0.4970(10) 0.6673(9) 0.1368(7) 0.076(4) Uani 1 1 d . . .
C80 C 0.4819(9) 0.7377(9) 0.0780(7) 0.086(4) Uani 1 1 d . . .
H80 H 0.5258 0.7519 0.0595 0.103 Uiso 1 1 calc R . .
C81 C 0.4058(10) 0.7872(8) 0.0460(7) 0.091(4) Uani 1 1 d . . .
H81 H 0.3982 0.8349 0.0084 0.110 Uiso 1 1 calc R . .
C82 C 0.3399(9) 0.7638(8) 0.0717(7) 0.076(4) Uani 1 1 d . . .
H82 H 0.2890 0.7956 0.0484 0.092 Uiso 1 1 calc R . .
C83 C 0.3514(6) 0.4791(7) 0.3384(6) 0.061(3) Uani 1 1 d . . .
C84 C 0.3561(7) 0.4932(7) 0.3953(6) 0.064(3) Uani 1 1 d . . .
C85 C 0.3916(7) 0.4300(8) 0.4545(6) 0.073(4) Uani 1 1 d . . .
H85 H 0.3975 0.4397 0.4921 0.087 Uiso 1 1 calc R . .
C86 C 0.4203(7) 0.3490(8) 0.4611(6) 0.077(4) Uani 1 1 d . . .
C87 C 0.4155(7) 0.3396(7) 0.4048(7) 0.073(4) Uani 1 1 d . . .
H87 H 0.4385 0.2881 0.4069 0.088 Uiso 1 1 calc R . .
C88 C 0.3782(7) 0.4018(7) 0.3414(6) 0.067(4) Uani 1 1 d . . .
C89 C 0.3282(7) 0.5812(7) 0.3890(5) 0.062(3) Uani 1 1 d . . .
H89 H 0.2785 0.6111 0.3580 0.074 Uiso 1 1 calc R . .
C90 C 0.3448(7) 0.6127(6) 0.4911(6) 0.067(4) Uani 1 1 d . . .
H90 H 0.3897 0.6251 0.4731 0.081 Uiso 1 1 calc R . .
C91 C 0.3055(8) 0.5863(7) 0.4584(6) 0.069(4) Uani 1 1 d . . .
C92 C 0.2358(8) 0.5636(7) 0.4860(6) 0.074(4) Uani 1 1 d . . .
H92 H 0.2106 0.5431 0.4649 0.088 Uiso 1 1 calc R . .
C93 C 0.2086(8) 0.5727(7) 0.5423(7) 0.088(4) Uani 1 1 d . . .
H93 H 0.1639 0.5595 0.5600 0.106 Uiso 1 1 calc R . .
C94 C 0.2519(10) 0.6044(8) 0.5756(7) 0.085(4) Uani 1 1 d . . .
C95 C 0.3213(9) 0.6221(7) 0.5504(6) 0.068(4) Uani 1 1 d . . .
C96 C 0.3563(8) 0.6503(7) 0.5823(7) 0.082(4) Uani 1 1 d . . .
H96 H 0.4012 0.6635 0.5653 0.098 Uiso 1 1 calc R . .
C97 C 0.3296(10) 0.6608(7) 0.6391(7) 0.085(4) Uani 1 1 d . . .
H97 H 0.3582 0.6777 0.6613 0.102 Uiso 1 1 calc R . .
C98 C 0.2623(11) 0.6469(8) 0.6629(7) 0.091(5) Uani 1 1 d . . .
H98 H 0.2431 0.6590 0.6992 0.109 Uiso 1 1 calc R . .
C99 C 0.2200(9) 0.6158(8) 0.6365(7) 0.097(5) Uani 1 1 d . . .
H99 H 0.1755 0.6031 0.6552 0.116 Uiso 1 1 calc R . .
C100 C 0.4707(11) 0.5911(9) 0.3727(7) 0.088(4) Uani 1 1 d . . .
H100 H 0.4953 0.5397 0.4056 0.105 Uiso 1 1 calc R . .
C101 C 0.3871(10) 0.6233(9) 0.3592(7) 0.072(4) Uani 1 1 d . . .
C102 C 0.3503(10) 0.7003(10) 0.3100(8) 0.086(4) Uani 1 1 d . . .
H102 H 0.2944 0.7218 0.3010 0.103 Uiso 1 1 calc R . .
C103 C 0.3972(13) 0.7450(10) 0.2742(8) 0.107(5) Uani 1 1 d . . .
H103 H 0.3726 0.7965 0.2413 0.129 Uiso 1 1 calc R . .
C104 C 0.4808(14) 0.7129(13) 0.2876(10) 0.099(5) Uani 1 1 d . . .
C105 C 0.5176(13) 0.6359(13) 0.3369(10) 0.094(5) Uani 1 1 d . . .
C106 C 0.6012(14) 0.6037(10) 0.3503(9) 0.115(5) Uani 1 1 d . . .
H106 H 0.6258 0.5523 0.3832 0.138 Uiso 1 1 calc R . .
C107 C 0.6481(12) 0.6485(13) 0.3145(10) 0.131(6) Uani 1 1 d . . .
H107 H 0.7040 0.6270 0.3235 0.157 Uiso 1 1 calc R . .
C108 C 0.6113(14) 0.7254(13) 0.2653(10) 0.131(6) Uani 1 1 d . . .
H108 H 0.6426 0.7554 0.2413 0.157 Uiso 1 1 calc R . .
C109 C 0.5277(15) 0.7576(11) 0.2518(9) 0.125(6) Uani 1 1 d . . .
H109 H 0.5031 0.8091 0.2189 0.151 Uiso 1 1 calc R . .
C110 C 0.4552(8) 0.2811(7) 0.5283(6) 0.115(5) Uani 1 1 d . . .
H11A H 0.4358 0.2386 0.5345 0.173 Uiso 1 1 calc R . .
H11B H 0.4391 0.2993 0.5635 0.173 Uiso 1 1 calc R . .
H11C H 0.5131 0.2619 0.5300 0.173 Uiso 1 1 calc R . .
C111 C 0.3770(6) 0.3845(7) 0.2816(6) 0.080(4) Uani 1 1 d . . .
H11D H 0.3247 0.4140 0.2565 0.120 Uiso 1 1 calc R . .
H11E H 0.3884 0.3283 0.2957 0.120 Uiso 1 1 calc R . .
H11F H 0.4173 0.4000 0.2536 0.120 Uiso 1 1 calc R . .
C112 C 0.1680(7) 0.7270(8) 0.1022(6) 0.075(4) Uani 1 1 d . . .
C113 C 0.1543(7) 0.7103(7) 0.0477(6) 0.067(3) Uani 1 1 d . . .
C114 C 0.1018(7) 0.7714(8) -0.0062(6) 0.087(4) Uani 1 1 d . . .
H114 H 0.0907 0.7600 -0.0415 0.104 Uiso 1 1 calc R . .
C115 C 0.0635(8) 0.8503(8) -0.0118(7) 0.099(5) Uani 1 1 d . . .
C116 C 0.0774(8) 0.8624(8) 0.0439(7) 0.102(5) Uani 1 1 d . . .
H116 H 0.0499 0.9125 0.0437 0.122 Uiso 1 1 calc R . .
C117 C 0.1309(8) 0.8035(8) 0.1018(6) 0.087(4) Uani 1 1 d . . .
C118 C 0.1999(8) 0.6263(7) 0.0483(6) 0.069(4) Uani 1 1 d . . .
H118 H 0.2013 0.5865 0.0941 0.082 Uiso 1 1 calc R . .
C119 C 0.3482(9) 0.5540(7) 0.0762(6) 0.072(4) Uani 1 1 d . . .
H119 H 0.3370 0.5136 0.1122 0.087 Uiso 1 1 calc R . .
C120 C 0.2879(8) 0.6193(9) 0.0342(7) 0.069(4) Uani 1 1 d . . .
C121 C 0.3078(9) 0.6791(9) -0.0233(7) 0.085(4) Uani 1 1 d . . .
H121 H 0.2658 0.7226 -0.0529 0.102 Uiso 1 1 calc R . .
C122 C 0.3868(10) 0.6744(8) -0.0363(7) 0.079(4) Uani 1 1 d . . .
H122 H 0.3973 0.7135 -0.0741 0.094 Uiso 1 1 calc R . .
C123 C 0.4463(10) 0.6135(9) 0.0057(8) 0.075(4) Uani 1 1 d . . .
C124 C 0.4343(9) 0.5487(9) 0.0628(7) 0.069(4) Uani 1 1 d . . .
C125 C 0.4973(10) 0.4838(8) 0.1086(7) 0.079(4) Uani 1 1 d . . .
H125 H 0.4880 0.4429 0.1454 0.095 Uiso 1 1 calc R . .
C126 C 0.5720(10) 0.4851(8) 0.0955(7) 0.081(4) Uani 1 1 d . . .
H126 H 0.6152 0.4434 0.1250 0.097 Uiso 1 1 calc R . .
C127 C 0.5898(9) 0.5457(9) 0.0397(8) 0.082(4) Uani 1 1 d . . .
H127 H 0.6434 0.5415 0.0341 0.098 Uiso 1 1 calc R . .
C128 C 0.5307(10) 0.6093(9) -0.0056(7) 0.082(4) Uani 1 1 d . . .
H128 H 0.5426 0.6485 -0.0422 0.098 Uiso 1 1 calc R . .
C129 C 0.1837(7) 0.5987(6) -0.0534(6) 0.075(4) Uani 1 1 d . . .
H129 H 0.2348 0.6006 -0.0637 0.090 Uiso 1 1 calc R . .
C130 C 0.1547(9) 0.6115(7) 0.0018(6) 0.074(4) Uani 1 1 d . . .
C131 C 0.0750(9) 0.6076(7) 0.0162(6) 0.086(4) Uani 1 1 d . . .
H131 H 0.0527 0.6144 0.0539 0.103 Uiso 1 1 calc R . .
C132 C 0.0323(8) 0.5940(7) -0.0260(7) 0.087(4) Uani 1 1 d . . .
H132 H -0.0195 0.5934 -0.0168 0.105 Uiso 1 1 calc R . .
C133 C 0.0636(10) 0.5809(7) -0.0823(7) 0.079(4) Uani 1 1 d . . .
C134 C 0.1403(10) 0.5824(7) -0.0964(7) 0.075(4) Uani 1 1 d . . .
C135 C 0.1712(8) 0.5695(7) -0.1517(7) 0.085(4) Uani 1 1 d . . .
H135 H 0.2224 0.5713 -0.1618 0.102 Uiso 1 1 calc R . .
C136 C 0.1274(11) 0.5536(8) -0.1934(7) 0.093(5) Uani 1 1 d . . .
H136 H 0.1506 0.5391 -0.2277 0.112 Uiso 1 1 calc R . .
C137 C 0.0505(11) 0.5603(8) -0.1813(8) 0.095(5) Uani 1 1 d . . .
H137 H 0.0185 0.5584 -0.2127 0.114 Uiso 1 1 calc R . .
C138 C 0.0154(8) 0.5697(7) -0.1262(8) 0.092(4) Uani 1 1 d . . .
H138 H -0.0365 0.5688 -0.1177 0.111 Uiso 1 1 calc R . .
C139 C 0.1507(8) 0.8243(7) 0.1580(6) 0.107(5) Uani 1 1 d . . .
H13A H 0.1250 0.8807 0.1455 0.160 Uiso 1 1 calc R . .
H13B H 0.2081 0.8100 0.1649 0.160 Uiso 1 1 calc R . .
H13C H 0.1315 0.7953 0.1990 0.160 Uiso 1 1 calc R . .
C140 C 0.0063(9) 0.9139(8) -0.0697(7) 0.145(7) Uani 1 1 d . . .
H14A H -0.0446 0.9346 -0.0541 0.217 Uiso 1 1 calc R . .
H14B H -0.0012 0.8925 -0.1006 0.217 Uiso 1 1 calc R . .
H14C H 0.0274 0.9561 -0.0921 0.217 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 2.014(9) . ?
Ni1 N1 2.016(9) . ?
Ni1 Br1 2.329(2) . ?
Ni1 Br2 2.3480(19) . ?
Ni2 N3 2.027(9) . ?
Ni2 N4 2.038(11) . ?
Ni2 Br4 2.340(2) . ?
Ni2 Br3 2.355(2) . ?
N1 C1 1.285(11) . ?
N1 C13 1.437(13) . ?
N2 C2 1.311(13) . ?
N2 C42 1.431(14) . ?
N3 C71 1.268(14) . ?
N3 C83 1.460(13) . ?
N4 C72 1.283(14) . ?
N4 C112 1.454(13) . ?
C1 C2 1.458(15) . ?
C1 C5 1.512(16) . ?
C2 C3 1.493(15) . ?
C3 C12 1.361(15) . ?
C3 C4 1.366(16) . ?
C4 C5 1.422(16) . ?
C4 C9 1.450(17) . ?
C5 C6 1.364(15) . ?
C6 C7 1.426(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(18) . ?
C10 C11 1.329(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.400(14) . ?
C13 C14 1.439(14) . ?
C14 C15 1.386(13) . ?
C14 C19 1.489(14) . ?
C15 C16 1.342(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(13) . ?
C16 C40 1.492(13) . ?
C17 C18 1.377(13) . ?
C17 H17 0.9300 . ?
C18 C41 1.548(14) . ?
C19 C31 1.512(14) . ?
C19 C21 1.562(13) . ?
C19 H19 0.9800 . ?
C20 C21 1.338(13) . ?
C20 C25 1.388(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.413(13) . ?
C22 C23 1.348(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.436(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.428(13) . ?
C24 C29 1.430(14) . ?
C25 C26 1.422(14) . ?
C26 C27 1.397(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.358(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.390(15) . ?
C30 C35 1.390(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(15) . ?
C32 C33 1.390(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.390(19) . ?
C34 C39 1.39(2) . ?
C35 C36 1.390(19) . ?
C36 C37 1.39(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.39(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.39(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.415(15) . ?
C42 C47 1.417(16) . ?
C43 C44 1.354(16) . ?
C43 C48 1.519(16) . ?
C44 C45 1.442(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.353(15) . ?
C45 C69 1.484(16) . ?
C46 C47 1.392(15) . ?
C46 H46 0.9300 . ?
C47 C70 1.538(15) . ?
C48 C60 1.53(2) . ?
C48 C50 1.525(17) . ?
C48 H48 0.9800 . ?
C49 C50 1.314(16) . ?
C49 C54 1.483(19) . ?
C49 H49 0.9300 . ?
C50 C51 1.450(18) . ?
C51 C52 1.425(18) . ?
C51 H51 0.9300 . ?
C52 C53 1.40(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(2) . ?
C53 C58 1.49(2) . ?
C54 C55 1.342(19) . ?
C55 C56 1.429(19) . ?
C55 H55 0.9300 . ?
C56 C57 1.35(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.39(2) . ?
C59 C64 1.39(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.39(2) . ?
C61 C62 1.39(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.39(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.39(3) . ?
C63 C68 1.39(3) . ?
C64 C65 1.39(3) . ?
C65 C66 1.39(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.39(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.39(3) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C75 1.479(17) . ?
C71 C72 1.565(16) . ?
C72 C73 1.413(17) . ?
C73 C82 1.367(16) . ?
C73 C74 1.458(16) . ?
C74 C75 1.414(16) . ?
C74 C79 1.422(16) . ?
C75 C76 1.414(14) . ?
C76 C77 1.424(15) . ?
C76 H76 0.9300 . ?
C77 C78 1.404(16) . ?
C77 H77 0.9300 . ?
C78 C79 1.456(16) . ?
C78 H78 0.9300 . ?
C79 C80 1.401(16) . ?
C80 C81 1.378(15) . ?
C80 H80 0.9300 . ?
C81 C82 1.403(16) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.384(13) . ?
C83 C88 1.393(13) . ?
C84 C85 1.360(13) . ?
C84 C89 1.566(13) . ?
C85 C86 1.433(14) . ?
C85 H85 0.9300 . ?
C86 C87 1.323(13) . ?
C86 C110 1.498(14) . ?
C87 C88 1.417(14) . ?
C87 H87 0.9300 . ?
C88 C111 1.476(13) . ?
C89 C101 1.504(16) . ?
C89 C91 1.576(14) . ?
C89 H89 0.9800 . ?
C90 C91 1.360(14) . ?
C90 C95 1.401(15) . ?
C90 H90 0.9300 . ?
C91 C92 1.468(15) . ?
C92 C93 1.349(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.497(17) . ?
C93 H93 0.9300 . ?
C94 C95 1.410(17) . ?
C94 C99 1.484(16) . ?
C95 C96 1.324(14) . ?
C96 C97 1.369(15) . ?
C96 H96 0.9300 . ?
C97 C98 1.342(17) . ?
C97 H97 0.9300 . ?
C98 C99 1.375(17) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.390(16) . ?
C100 C105 1.390(18) . ?
C100 H100 0.9300 . ?
C101 C102 1.390(16) . ?
C102 C103 1.390(18) . ?
C102 H102 0.9300 . ?
C103 C104 1.390(19) . ?
C103 H103 0.9300 . ?
C104 C105 1.39(2) . ?
C104 C109 1.39(2) . ?
C105 C106 1.390(19) . ?
C106 C107 1.390(19) . ?
C106 H106 0.9300 . ?
C107 C108 1.390(19) . ?
C107 H107 0.9300 . ?
C108 C109 1.390(19) . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 C113 1.405(13) . ?
C112 C117 1.407(14) . ?
C113 C114 1.375(13) . ?
C113 C118 1.556(13) . ?
C114 C115 1.409(14) . ?
C114 H114 0.9300 . ?
C115 C116 1.375(14) . ?
C115 C140 1.471(15) . ?
C116 C117 1.420(14) . ?
C116 H116 0.9300 . ?
C117 C139 1.526(14) . ?
C118 C130 1.492(14) . ?
C118 C120 1.540(16) . ?
C118 H118 0.9800 . ?
C119 C120 1.353(14) . ?
C119 C124 1.512(16) . ?
C119 H119 0.9300 . ?
C120 C121 1.452(16) . ?
C121 C122 1.390(16) . ?
C121 H121 0.9300 . ?
C122 C123 1.315(15) . ?
C122 H122 0.9300 . ?
C123 C124 1.439(16) . ?
C123 C128 1.479(16) . ?
C124 C125 1.406(15) . ?
C125 C126 1.343(15) . ?
C125 H125 0.9300 . ?
C126 C127 1.422(16) . ?
C126 H126 0.9300 . ?
C127 C128 1.357(15) . ?
C127 H127 0.9300 . ?
C128 H128 0.9300 . ?
C129 C130 1.364(14) . ?
C129 C134 1.431(14) . ?
C129 H129 0.9300 . ?
C130 C131 1.449(16) . ?
C131 C132 1.376(14) . ?
C131 H131 0.9300 . ?
C132 C133 1.401(16) . ?
C132 H132 0.9300 . ?
C133 C134 1.382(16) . ?
C133 C138 1.438(15) . ?
C134 C135 1.377(16) . ?
C135 C136 1.410(15) . ?
C135 H135 0.9300 . ?
C136 C137 1.345(16) . ?
C136 H136 0.9300 . ?
C137 C138 1.372(16) . ?
C137 H137 0.9300 . ?
C138 H138 0.9300 . ?
C139 H13A 0.9600 . ?
C139 H13B 0.9600 . ?
C139 H13C 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 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
N2 Ni1 N1 83.6(4) . . ?
N2 Ni1 Br1 106.4(3) . . ?
N1 Ni1 Br1 118.6(2) . . ?
N2 Ni1 Br2 114.1(3) . . ?
N1 Ni1 Br2 102.0(2) . . ?
Br1 Ni1 Br2 124.92(7) . . ?
N3 Ni2 N4 82.8(5) . . ?
N3 Ni2 Br4 113.5(3) . . ?
N4 Ni2 Br4 112.2(3) . . ?
N3 Ni2 Br3 109.2(2) . . ?
N4 Ni2 Br3 108.7(2) . . ?
Br4 Ni2 Br3 123.14(9) . . ?
C1 N1 C13 123.8(10) . . ?
C1 N1 Ni1 110.0(8) . . ?
C13 N1 Ni1 126.1(7) . . ?
C2 N2 C42 120.2(10) . . ?
C2 N2 Ni1 109.7(8) . . ?
C42 N2 Ni1 130.1(8) . . ?
C71 N3 C83 120.4(11) . . ?
C71 N3 Ni2 112.2(9) . . ?
C83 N3 Ni2 127.4(9) . . ?
C72 N4 C112 120.2(11) . . ?
C72 N4 Ni2 112.7(9) . . ?
C112 N4 Ni2 127.2(9) . . ?
N1 C1 C2 118.6(11) . . ?
N1 C1 C5 133.7(12) . . ?
C2 C1 C5 107.7(11) . . ?
N2 C2 C1 117.8(11) . . ?
N2 C2 C3 134.4(13) . . ?
C1 C2 C3 107.8(12) . . ?
C12 C3 C4 119.7(14) . . ?
C12 C3 C2 135.5(15) . . ?
C4 C3 C2 104.6(13) . . ?
C3 C4 C5 117.1(14) . . ?
C3 C4 C9 123.6(15) . . ?
C5 C4 C9 119.0(15) . . ?
C6 C5 C4 121.7(13) . . ?
C6 C5 C1 136.0(13) . . ?
C4 C5 C1 102.3(13) . . ?
C5 C6 C7 118.9(13) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 119.9(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 123.0(15) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 129.9(16) . . ?
C8 C9 C4 117.4(15) . . ?
C10 C9 C4 112.6(16) . . ?
C11 C10 C9 122.7(17) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 122.4(16) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C3 C12 C11 118.4(14) . . ?
C3 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C18 C13 N1 123.9(11) . . ?
C18 C13 C14 118.8(12) . . ?
N1 C13 C14 117.2(12) . . ?
C15 C14 C13 116.7(12) . . ?
C15 C14 C19 122.9(10) . . ?
C13 C14 C19 120.2(11) . . ?
C16 C15 C14 124.5(11) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C15 C16 C17 118.3(11) . . ?
C15 C16 C40 122.1(11) . . ?
C17 C16 C40 119.6(12) . . ?
C18 C17 C16 121.7(12) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 119.9(11) . . ?
C17 C18 C41 122.0(12) . . ?
C13 C18 C41 118.1(11) . . ?
C14 C19 C31 114.6(10) . . ?
C14 C19 C21 117.1(9) . . ?
C31 C19 C21 111.3(9) . . ?
C14 C19 H19 104.0 . . ?
C31 C19 H19 104.0 . . ?
C21 C19 H19 104.0 . . ?
C21 C20 C25 121.7(11) . . ?
C21 C20 H20 119.2 . . ?
C25 C20 H20 119.2 . . ?
C20 C21 C22 119.9(10) . . ?
C20 C21 C19 122.9(10) . . ?
C22 C21 C19 117.1(10) . . ?
C23 C22 C21 119.5(11) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 123.1(11) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C29 120.1(11) . . ?
C25 C24 C23 114.6(10) . . ?
C29 C24 C23 125.3(12) . . ?
C20 C25 C26 122.5(11) . . ?
C20 C25 C24 121.0(11) . . ?
C26 C25 C24 116.4(11) . . ?
C27 C26 C25 121.4(11) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 121.3(12) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.9(12) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C24 121.8(11) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
C31 C30 C35 120.0(15) . . ?
C31 C30 H30 120.0 . . ?
C35 C30 H30 120.0 . . ?
C30 C31 C32 120.0(12) . . ?
C30 C31 C19 123.2(14) . . ?
C32 C31 C19 116.5(14) . . ?
C33 C32 C31 120.0(14) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0(18) . . ?
C33 C34 C39 120(2) . . ?
C35 C34 C39 120(2) . . ?
C36 C35 C34 120.0(18) . . ?
C36 C35 C30 120(2) . . ?
C34 C35 C30 120.0(18) . . ?
C35 C36 C37 120(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120(2) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C16 C40 H40A 109.5 . . ?
C16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C41 H41A 109.5 . . ?
C18 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C18 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.2(13) . . ?
C43 C42 N2 118.8(14) . . ?
C47 C42 N2 120.9(12) . . ?
C44 C43 C42 118.1(14) . . ?
C44 C43 C48 121.9(13) . . ?
C42 C43 C48 120.0(13) . . ?
C43 C44 C45 123.2(14) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 116.7(13) . . ?
C46 C45 C69 122.9(15) . . ?
C44 C45 C69 120.4(14) . . ?
C45 C46 C47 123.3(14) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C46 C47 C42 118.5(13) . . ?
C46 C47 C70 119.5(14) . . ?
C42 C47 C70 122.0(12) . . ?
C43 C48 C60 110.9(13) . . ?
C43 C48 C50 114.9(12) . . ?
C60 C48 C50 111.5(12) . . ?
C43 C48 H48 106.3 . . ?
C60 C48 H48 106.3 . . ?
C50 C48 H48 106.3 . . ?
C50 C49 C54 121.0(17) . . ?
C50 C49 H49 119.5 . . ?
C54 C49 H49 119.5 . . ?
C49 C50 C51 117.4(15) . . ?
C49 C50 C48 126.7(17) . . ?
C51 C50 C48 115.5(14) . . ?
C52 C51 C50 124.5(15) . . ?
C52 C51 H51 117.8 . . ?
C50 C51 H51 117.8 . . ?
C53 C52 C51 115.8(17) . . ?
C53 C52 H52 122.1 . . ?
C51 C52 H52 122.1 . . ?
C52 C53 C54 120.9(19) . . ?
C52 C53 C58 117(2) . . ?
C54 C53 C58 121.0(19) . . ?
C55 C54 C53 118.9(19) . . ?
C55 C54 C49 121(2) . . ?
C53 C54 C49 119.8(17) . . ?
C54 C55 C56 123.7(19) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C57 C56 C55 114.6(19) . . ?
C57 C56 H56 122.7 . . ?
C55 C56 H56 122.7 . . ?
C56 C57 C58 129(2) . . ?
C56 C57 H57 115.6 . . ?
C58 C57 H57 115.6 . . ?
C57 C58 C53 113(2) . . ?
C57 C58 H58 123.7 . . ?
C53 C58 H58 123.7 . . ?
C60 C59 C64 120(3) . . ?
C60 C59 H59 120.0 . . ?
C64 C59 H59 120.0 . . ?
C59 C60 C61 120(2) . . ?
C59 C60 C48 127(2) . . ?
C61 C60 C48 112(2) . . ?
C62 C61 C60 120(2) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120(4) . . ?
C62 C63 C68 120(5) . . ?
C64 C63 C68 120(4) . . ?
C65 C64 C63 120(4) . . ?
C65 C64 C59 120(5) . . ?
C63 C64 C59 120(4) . . ?
C64 C65 C66 120(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120(4) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120(4) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C63 120(3) . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C45 C69 H69A 109.5 . . ?
C45 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C45 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C70 H70A 109.5 . . ?
C47 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C47 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C75 138.7(13) . . ?
N3 C71 C72 117.3(13) . . ?
C75 C71 C72 104.0(13) . . ?
N4 C72 C73 135.9(13) . . ?
N4 C72 C71 114.9(14) . . ?
C73 C72 C71 109.2(13) . . ?
C82 C73 C72 138.9(14) . . ?
C82 C73 C74 115.5(14) . . ?
C72 C73 C74 105.5(14) . . ?
C75 C74 C79 123.6(14) . . ?
C75 C74 C73 113.4(15) . . ?
C79 C74 C73 123.0(15) . . ?
C76 C75 C74 121.8(14) . . ?
C76 C75 C71 131.1(14) . . ?
C74 C75 C71 107.0(13) . . ?
C75 C76 C77 114.9(13) . . ?
C75 C76 H76 122.5 . . ?
C77 C76 H76 122.5 . . ?
C78 C77 C76 124.7(13) . . ?
C78 C77 H77 117.7 . . ?
C76 C77 H77 117.7 . . ?
C77 C78 C79 120.0(14) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C74 115.5(14) . . ?
C80 C79 C78 129.5(16) . . ?
C74 C79 C78 115.0(14) . . ?
C81 C80 C79 123.7(14) . . ?
C81 C80 H80 118.1 . . ?
C79 C80 H80 118.1 . . ?
C80 C81 C82 118.3(13) . . ?
C80 C81 H81 120.9 . . ?
C82 C81 H81 120.9 . . ?
C73 C82 C81 123.9(13) . . ?
C73 C82 H82 118.1 . . ?
C81 C82 H82 118.1 . . ?
C84 C83 C88 121.6(11) . . ?
C84 C83 N3 120.0(10) . . ?
C88 C83 N3 117.9(10) . . ?
C85 C84 C83 118.7(11) . . ?
C85 C84 C89 121.2(10) . . ?
C83 C84 C89 119.8(10) . . ?
C84 C85 C86 122.4(10) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C87 C86 C85 115.8(11) . . ?
C87 C86 C110 123.8(12) . . ?
C85 C86 C110 120.5(11) . . ?
C86 C87 C88 125.2(11) . . ?
C86 C87 H87 117.4 . . ?
C88 C87 H87 117.4 . . ?
C83 C88 C87 115.9(10) . . ?
C83 C88 C111 123.2(11) . . ?
C87 C88 C111 120.6(10) . . ?
C101 C89 C84 114.3(10) . . ?
C101 C89 C91 110.3(10) . . ?
C84 C89 C91 111.8(10) . . ?
C101 C89 H89 106.6 . . ?
C84 C89 H89 106.6 . . ?
C91 C89 H89 106.6 . . ?
C91 C90 C95 123.5(13) . . ?
C91 C90 H90 118.3 . . ?
C95 C90 H90 118.3 . . ?
C90 C91 C92 120.1(11) . . ?
C90 C91 C89 123.5(13) . . ?
C92 C91 C89 116.3(12) . . ?
C93 C92 C91 119.8(12) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 118.4(13) . . ?
C92 C93 H93 120.8 . . ?
C94 C93 H93 120.8 . . ?
C95 C94 C99 121.0(14) . . ?
C95 C94 C93 121.3(13) . . ?
C99 C94 C93 117.8(16) . . ?
C96 C95 C90 125.1(15) . . ?
C96 C95 C94 117.9(14) . . ?
C90 C95 C94 116.9(12) . . ?
C95 C96 C97 123.1(15) . . ?
C95 C96 H96 118.4 . . ?
C97 C96 H96 118.4 . . ?
C98 C97 C96 120.1(14) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C97 C98 C99 123.7(15) . . ?
C97 C98 H98 118.1 . . ?
C99 C98 H98 118.1 . . ?
C98 C99 C94 113.9(15) . . ?
C98 C99 H99 123.1 . . ?
C94 C99 H99 123.0 . . ?
C101 C100 C105 120.0(16) . . ?
C101 C100 H100 120.0 . . ?
C105 C100 H100 120.0 . . ?
C100 C101 C102 120.0(15) . . ?
C100 C101 C89 126.9(15) . . ?
C102 C101 C89 112.9(15) . . ?
C103 C102 C101 120.0(16) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0(17) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120(2) . . ?
C103 C104 C109 120(2) . . ?
C105 C104 C109 120(2) . . ?
C104 C105 C106 120(2) . . ?
C104 C105 C100 120(2) . . ?
C106 C105 C100 120(2) . . ?
C107 C106 C105 120.0(18) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C107 C108 120.0(19) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C109 C108 C107 120(2) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C104 120(2) . . ?
C108 C109 H109 120.0 . . ?
C104 C109 H109 120.0 . . ?
C86 C110 H11A 109.5 . . ?
C86 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C86 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C88 C111 H11D 109.5 . . ?
C88 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C88 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C117 121.8(11) . . ?
C113 C112 N4 120.1(11) . . ?
C117 C112 N4 118.0(10) . . ?
C114 C113 C112 117.4(11) . . ?
C114 C113 C118 122.2(10) . . ?
C112 C113 C118 120.4(10) . . ?
C113 C114 C115 124.8(11) . . ?
C113 C114 H114 117.6 . . ?
C115 C114 H114 117.6 . . ?
C116 C115 C114 115.1(12) . . ?
C116 C115 C140 121.3(12) . . ?
C114 C115 C140 123.3(11) . . ?
C115 C116 C117 124.4(12) . . ?
C115 C116 H116 117.8 . . ?
C117 C116 H116 117.8 . . ?
C112 C117 C116 116.4(11) . . ?
C112 C117 C139 122.3(11) . . ?
C116 C117 C139 121.2(11) . . ?
C130 C118 C120 115.4(10) . . ?
C130 C118 C113 110.4(9) . . ?
C120 C118 C113 108.5(10) . . ?
C130 C118 H118 107.4 . . ?
C120 C118 H118 107.4 . . ?
C113 C118 H118 107.4 . . ?
C120 C119 C124 118.0(13) . . ?
C120 C119 H119 121.0 . . ?
C124 C119 H119 121.0 . . ?
C119 C120 C121 119.3(13) . . ?
C119 C120 C118 118.5(15) . . ?
C121 C120 C118 122.3(13) . . ?
C122 C121 C120 123.1(13) . . ?
C122 C121 H121 118.5 . . ?
C120 C121 H121 118.5 . . ?
C123 C122 C121 118.6(15) . . ?
C123 C122 H122 120.7 . . ?
C121 C122 H122 120.7 . . ?
C122 C123 C124 123.4(15) . . ?
C122 C123 C128 119.4(16) . . ?
C124 C123 C128 117.2(14) . . ?
C125 C124 C123 123.9(14) . . ?
C125 C124 C119 118.4(15) . . ?
C123 C124 C119 117.5(13) . . ?
C126 C125 C124 115.2(14) . . ?
C126 C125 H125 122.4 . . ?
C124 C125 H125 122.4 . . ?
C125 C126 C127 124.8(14) . . ?
C125 C126 H126 117.6 . . ?
C127 C126 H126 117.6 . . ?
C128 C127 C126 121.8(14) . . ?
C128 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
C127 C128 C123 117.0(14) . . ?
C127 C128 H128 121.5 . . ?
C123 C128 H128 121.5 . . ?
C130 C129 C134 124.1(13) . . ?
C130 C129 H129 118.0 . . ?
C134 C129 H129 118.0 . . ?
C129 C130 C131 116.2(11) . . ?
C129 C130 C118 124.9(13) . . ?
C131 C130 C118 118.9(12) . . ?
C132 C131 C130 119.9(13) . . ?
C132 C131 H131 120.1 . . ?
C130 C131 H131 120.1 . . ?
C131 C132 C133 122.7(14) . . ?
C131 C132 H132 118.7 . . ?
C133 C132 H132 118.7 . . ?
C134 C133 C132 118.7(13) . . ?
C134 C133 C138 120.9(14) . . ?
C132 C133 C138 120.4(16) . . ?
C135 C134 C133 118.7(13) . . ?
C135 C134 C129 122.8(15) . . ?
C133 C134 C129 118.5(14) . . ?
C134 C135 C136 121.9(14) . . ?
C134 C135 H135 119.1 . . ?
C136 C135 H135 119.1 . . ?
C137 C136 C135 116.8(15) . . ?
C137 C136 H136 121.6 . . ?
C135 C136 H136 121.6 . . ?
C136 C137 C138 125.2(14) . . ?
C136 C137 H137 117.4 . . ?
C138 C137 H137 117.4 . . ?
C137 C138 C133 115.9(14) . . ?
C137 C138 H138 122.0 . . ?
C133 C138 H138 122.0 . . ?
C117 C139 H13A 109.5 . . ?
C117 C139 H13B 109.5 . . ?
H13A C139 H13B 109.5 . . ?
C117 C139 H13C 109.5 . . ?
H13A C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C115 C140 H14A 109.5 . . ?
C115 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C115 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 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
N2 Ni1 N1 C1 3.2(7) . . . . ?
Br1 Ni1 N1 C1 108.4(7) . . . . ?
Br2 Ni1 N1 C1 -110.1(7) . . . . ?
N2 Ni1 N1 C13 -177.8(9) . . . . ?
Br1 Ni1 N1 C13 -72.6(9) . . . . ?
Br2 Ni1 N1 C13 68.9(9) . . . . ?
N1 Ni1 N2 C2 -0.7(8) . . . . ?
Br1 Ni1 N2 C2 -118.7(7) . . . . ?
Br2 Ni1 N2 C2 99.6(7) . . . . ?
N1 Ni1 N2 C42 177.3(11) . . . . ?
Br1 Ni1 N2 C42 59.3(10) . . . . ?
Br2 Ni1 N2 C42 -82.4(10) . . . . ?
N4 Ni2 N3 C71 -2.0(8) . . . . ?
Br4 Ni2 N3 C71 109.1(8) . . . . ?
Br3 Ni2 N3 C71 -109.3(8) . . . . ?
N4 Ni2 N3 C83 179.7(8) . . . . ?
Br4 Ni2 N3 C83 -69.2(8) . . . . ?
Br3 Ni2 N3 C83 72.4(8) . . . . ?
N3 Ni2 N4 C72 -1.3(7) . . . . ?
Br4 Ni2 N4 C72 -113.8(7) . . . . ?
Br3 Ni2 N4 C72 106.6(7) . . . . ?
N3 Ni2 N4 C112 179.7(9) . . . . ?
Br4 Ni2 N4 C112 67.1(9) . . . . ?
Br3 Ni2 N4 C112 -72.4(9) . . . . ?
C13 N1 C1 C2 175.8(10) . . . . ?
Ni1 N1 C1 C2 -5.1(12) . . . . ?
C13 N1 C1 C5 -3.5(19) . . . . ?
Ni1 N1 C1 C5 175.5(10) . . . . ?
C42 N2 C2 C1 180.0(10) . . . . ?
Ni1 N2 C2 C1 -1.8(13) . . . . ?
C42 N2 C2 C3 -2(2) . . . . ?
Ni1 N2 C2 C3 176.5(11) . . . . ?
N1 C1 C2 N2 5.0(16) . . . . ?
C5 C1 C2 N2 -175.5(10) . . . . ?
N1 C1 C2 C3 -173.7(10) . . . . ?
C5 C1 C2 C3 5.8(12) . . . . ?
N2 C2 C3 C12 -6(2) . . . . ?
C1 C2 C3 C12 172.8(14) . . . . ?
N2 C2 C3 C4 179.7(13) . . . . ?
C1 C2 C3 C4 -1.9(13) . . . . ?
C12 C3 C4 C5 -178.9(11) . . . . ?
C2 C3 C4 C5 -3.2(15) . . . . ?
C12 C3 C4 C9 7(2) . . . . ?
C2 C3 C4 C9 -176.9(11) . . . . ?
C3 C4 C5 C6 -176.0(12) . . . . ?
C9 C4 C5 C6 -2.0(18) . . . . ?
C3 C4 C5 C1 6.6(15) . . . . ?
C9 C4 C5 C1 -179.3(10) . . . . ?
N1 C1 C5 C6 -5(2) . . . . ?
C2 C1 C5 C6 176.0(14) . . . . ?
N1 C1 C5 C4 172.2(12) . . . . ?
C2 C1 C5 C4 -7.2(12) . . . . ?
C4 C5 C6 C7 3.1(18) . . . . ?
C1 C5 C6 C7 179.5(12) . . . . ?
C5 C6 C7 C8 -1.8(19) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 -176.4(14) . . . . ?
C7 C8 C9 C4 2(2) . . . . ?
C3 C4 C9 C8 173.0(13) . . . . ?
C5 C4 C9 C8 -0.6(18) . . . . ?
C3 C4 C9 C10 -8.4(19) . . . . ?
C5 C4 C9 C10 178.0(12) . . . . ?
C8 C9 C10 C11 -178.3(15) . . . . ?
C4 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C4 C3 C12 C11 -0.8(19) . . . . ?
C2 C3 C12 C11 -174.9(13) . . . . ?
C10 C11 C12 C3 -4(2) . . . . ?
C1 N1 C13 C18 81.1(14) . . . . ?
Ni1 N1 C13 C18 -97.8(11) . . . . ?
C1 N1 C13 C14 -100.5(12) . . . . ?
Ni1 N1 C13 C14 80.7(11) . . . . ?
C18 C13 C14 C15 2.8(15) . . . . ?
N1 C13 C14 C15 -175.8(9) . . . . ?
C18 C13 C14 C19 -172.7(9) . . . . ?
N1 C13 C14 C19 8.8(14) . . . . ?
C13 C14 C15 C16 -0.3(15) . . . . ?
C19 C14 C15 C16 175.0(10) . . . . ?
C14 C15 C16 C17 -2.2(16) . . . . ?
C14 C15 C16 C40 178.0(10) . . . . ?
C15 C16 C17 C18 2.3(16) . . . . ?
C40 C16 C17 C18 -177.9(10) . . . . ?
C16 C17 C18 C13 0.1(16) . . . . ?
C16 C17 C18 C41 179.5(9) . . . . ?
N1 C13 C18 C17 175.7(9) . . . . ?
C14 C13 C18 C17 -2.7(15) . . . . ?
N1 C13 C18 C41 -3.6(16) . . . . ?
C14 C13 C18 C41 177.9(9) . . . . ?
C15 C14 C19 C31 -103.8(12) . . . . ?
C13 C14 C19 C31 71.4(13) . . . . ?
C15 C14 C19 C21 29.3(15) . . . . ?
C13 C14 C19 C21 -155.5(9) . . . . ?
C25 C20 C21 C22 0.6(18) . . . . ?
C25 C20 C21 C19 -177.2(10) . . . . ?
C14 C19 C21 C20 -126.0(12) . . . . ?
C31 C19 C21 C20 8.6(16) . . . . ?
C14 C19 C21 C22 56.2(13) . . . . ?
C31 C19 C21 C22 -169.2(11) . . . . ?
C20 C21 C22 C23 -2.7(17) . . . . ?
C19 C21 C22 C23 175.2(11) . . . . ?
C21 C22 C23 C24 1.8(19) . . . . ?
C22 C23 C24 C25 1.0(18) . . . . ?
C22 C23 C24 C29 -178.4(12) . . . . ?
C21 C20 C25 C26 179.6(12) . . . . ?
C21 C20 C25 C24 2.4(18) . . . . ?
C29 C24 C25 C20 176.4(11) . . . . ?
C23 C24 C25 C20 -3.1(17) . . . . ?
C29 C24 C25 C26 -1.1(17) . . . . ?
C23 C24 C25 C26 179.5(11) . . . . ?
C20 C25 C26 C27 -174.3(12) . . . . ?
C24 C25 C26 C27 3.1(18) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C24 4(2) . . . . ?
C25 C24 C29 C28 -2.6(19) . . . . ?
C23 C24 C29 C28 176.7(13) . . . . ?
C35 C30 C31 C32 0.0(18) . . . . ?
C35 C30 C31 C19 -173.8(10) . . . . ?
C14 C19 C31 C30 38.3(15) . . . . ?
C21 C19 C31 C30 -97.6(13) . . . . ?
C14 C19 C31 C32 -135.7(11) . . . . ?
C21 C19 C31 C32 88.5(12) . . . . ?
C30 C31 C32 C33 0.0(19) . . . . ?
C19 C31 C32 C33 174.2(11) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C34 C39 -180.0(13) . . . . ?
C33 C34 C35 C36 180.0(14) . . . . ?
C39 C34 C35 C36 0(2) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C39 C34 C35 C30 180.0(13) . . . . ?
C31 C30 C35 C36 180.0(13) . . . . ?
C31 C30 C35 C34 0(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C30 C35 C36 C37 180.0(14) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 0(3) . . . . ?
C37 C38 C39 C34 0(3) . . . . ?
C33 C34 C39 C38 180.0(16) . . . . ?
C35 C34 C39 C38 0(3) . . . . ?
C2 N2 C42 C43 -97.7(14) . . . . ?
Ni1 N2 C42 C43 84.4(14) . . . . ?
C2 N2 C42 C47 85.5(15) . . . . ?
Ni1 N2 C42 C47 -92.3(14) . . . . ?
C47 C42 C43 C44 -0.6(19) . . . . ?
N2 C42 C43 C44 -177.3(12) . . . . ?
C47 C42 C43 C48 -179.4(12) . . . . ?
N2 C42 C43 C48 3.8(18) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C48 C43 C44 C45 177.7(13) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C43 C44 C45 C69 -179.3(14) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C69 C45 C46 C47 -179.9(14) . . . . ?
C45 C46 C47 C42 0(2) . . . . ?
C45 C46 C47 C70 -177.7(13) . . . . ?
C43 C42 C47 C46 1.3(19) . . . . ?
N2 C42 C47 C46 177.9(11) . . . . ?
C43 C42 C47 C70 178.6(11) . . . . ?
N2 C42 C47 C70 -4.7(19) . . . . ?
C44 C43 C48 C60 -97.6(17) . . . . ?
C42 C43 C48 C60 81.2(16) . . . . ?
C44 C43 C48 C50 30(2) . . . . ?
C42 C43 C48 C50 -151.3(13) . . . . ?
C54 C49 C50 C51 4(2) . . . . ?
C54 C49 C50 C48 177.0(13) . . . . ?
C43 C48 C50 C49 -101.2(18) . . . . ?
C60 C48 C50 C49 26(2) . . . . ?
C43 C48 C50 C51 71.4(16) . . . . ?
C60 C48 C50 C51 -161.4(15) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C48 C50 C51 C52 -174.6(14) . . . . ?
C50 C51 C52 C53 -5(2) . . . . ?
C51 C52 C53 C54 9(2) . . . . ?
C51 C52 C53 C58 179.5(14) . . . . ?
C52 C53 C54 C55 173.6(16) . . . . ?
C58 C53 C54 C55 3(3) . . . . ?
C52 C53 C54 C49 -6(3) . . . . ?
C58 C53 C54 C49 -176.4(14) . . . . ?
C50 C49 C54 C55 179.3(16) . . . . ?
C50 C49 C54 C53 -1(2) . . . . ?
C53 C54 C55 C56 2(3) . . . . ?
C49 C54 C55 C56 -178.5(15) . . . . ?
C54 C55 C56 C57 -6(3) . . . . ?
C55 C56 C57 C58 6(3) . . . . ?
C56 C57 C58 C53 -2(3) . . . . ?
C52 C53 C58 C57 -174.2(16) . . . . ?
C54 C53 C58 C57 -3(2) . . . . ?
C64 C59 C60 C61 0(3) . . . . ?
C64 C59 C60 C48 171.7(15) . . . . ?
C43 C48 C60 C59 -125.6(17) . . . . ?
C50 C48 C60 C59 105.1(17) . . . . ?
C43 C48 C60 C61 46.7(17) . . . . ?
C50 C48 C60 C61 -82.6(16) . . . . ?
C59 C60 C61 C62 0(3) . . . . ?
C48 C60 C61 C62 -172.9(15) . . . . ?
C60 C61 C62 C63 0(3) . . . . ?
C61 C62 C63 C64 0(4) . . . . ?
C61 C62 C63 C68 180.0(19) . . . . ?
C62 C63 C64 C65 180.0(19) . . . . ?
C68 C63 C64 C65 0(4) . . . . ?
C62 C63 C64 C59 0(4) . . . . ?
C68 C63 C64 C59 -180.0(18) . . . . ?
C60 C59 C64 C65 -180.0(18) . . . . ?
C60 C59 C64 C63 0(3) . . . . ?
C63 C64 C65 C66 0(4) . . . . ?
C59 C64 C65 C66 180.0(19) . . . . ?
C64 C65 C66 C67 0(4) . . . . ?
C65 C66 C67 C68 0(4) . . . . ?
C66 C67 C68 C63 0(4) . . . . ?
C62 C63 C68 C67 180(2) . . . . ?
C64 C63 C68 C67 0(4) . . . . ?
C83 N3 C71 C75 6(2) . . . . ?
Ni2 N3 C71 C75 -172.1(12) . . . . ?
C83 N3 C71 C72 -177.0(8) . . . . ?
Ni2 N3 C71 C72 4.6(12) . . . . ?
C112 N4 C72 C73 4.9(19) . . . . ?
Ni2 N4 C72 C73 -174.2(11) . . . . ?
C112 N4 C72 C71 -177.0(9) . . . . ?
Ni2 N4 C72 C71 3.9(11) . . . . ?
N3 C71 C72 N4 -6.0(14) . . . . ?
C75 C71 C72 N4 171.8(9) . . . . ?
N3 C71 C72 C73 172.6(10) . . . . ?
C75 C71 C72 C73 -9.6(11) . . . . ?
N4 C72 C73 C82 2(3) . . . . ?
C71 C72 C73 C82 -176.5(13) . . . . ?
N4 C72 C73 C74 -174.6(12) . . . . ?
C71 C72 C73 C74 7.2(12) . . . . ?
C82 C73 C74 C75 -179.4(10) . . . . ?
C72 C73 C74 C75 -2.1(13) . . . . ?
C82 C73 C74 C79 -0.8(16) . . . . ?
C72 C73 C74 C79 176.5(10) . . . . ?
C79 C74 C75 C76 -0.2(17) . . . . ?
C73 C74 C75 C76 178.5(9) . . . . ?
C79 C74 C75 C71 177.3(10) . . . . ?
C73 C74 C75 C71 -4.1(13) . . . . ?
N3 C71 C75 C76 2(2) . . . . ?
C72 C71 C75 C76 -175.0(11) . . . . ?
N3 C71 C75 C74 -175.1(14) . . . . ?
C72 C71 C75 C74 7.9(11) . . . . ?
C74 C75 C76 C77 -0.8(15) . . . . ?
C71 C75 C76 C77 -177.5(11) . . . . ?
C75 C76 C77 C78 2.2(17) . . . . ?
C76 C77 C78 C79 -2.7(18) . . . . ?
C75 C74 C79 C80 179.8(10) . . . . ?
C73 C74 C79 C80 1.3(16) . . . . ?
C75 C74 C79 C78 -0.2(16) . . . . ?
C73 C74 C79 C78 -178.7(10) . . . . ?
C77 C78 C79 C80 -178.4(12) . . . . ?
C77 C78 C79 C74 1.5(16) . . . . ?
C74 C79 C80 C81 0.9(18) . . . . ?
C78 C79 C80 C81 -179.2(12) . . . . ?
C79 C80 C81 C82 -3.3(19) . . . . ?
C72 C73 C82 C81 -177.9(13) . . . . ?
C74 C73 C82 C81 -1.9(17) . . . . ?
C80 C81 C82 C73 3.9(19) . . . . ?
C71 N3 C83 C84 93.1(14) . . . . ?
Ni2 N3 C83 C84 -88.8(12) . . . . ?
C71 N3 C83 C88 -94.4(13) . . . . ?
Ni2 N3 C83 C88 83.7(12) . . . . ?
C88 C83 C84 C85 3.5(18) . . . . ?
N3 C83 C84 C85 175.7(11) . . . . ?
C88 C83 C84 C89 177.8(10) . . . . ?
N3 C83 C84 C89 -10.0(17) . . . . ?
C83 C84 C85 C86 -3.6(19) . . . . ?
C89 C84 C85 C86 -177.8(11) . . . . ?
C84 C85 C86 C87 4.8(19) . . . . ?
C84 C85 C86 C110 -176.9(12) . . . . ?
C85 C86 C87 C88 -6(2) . . . . ?
C110 C86 C87 C88 175.6(12) . . . . ?
C84 C83 C88 C87 -4.4(17) . . . . ?
N3 C83 C88 C87 -176.8(11) . . . . ?
C84 C83 C88 C111 -177.6(11) . . . . ?
N3 C83 C88 C111 10.0(17) . . . . ?
C86 C87 C88 C83 6.1(19) . . . . ?
C86 C87 C88 C111 179.5(12) . . . . ?
C85 C84 C89 C101 97.9(14) . . . . ?
C83 C84 C89 C101 -76.2(14) . . . . ?
C85 C84 C89 C91 -28.4(16) . . . . ?
C83 C84 C89 C91 157.6(11) . . . . ?
C95 C90 C91 C92 -1.9(17) . . . . ?
C95 C90 C91 C89 175.6(10) . . . . ?
C101 C89 C91 C90 -10.5(15) . . . . ?
C84 C89 C91 C90 117.9(12) . . . . ?
C101 C89 C91 C92 167.1(11) . . . . ?
C84 C89 C91 C92 -64.6(13) . . . . ?
C90 C91 C92 C93 3.1(17) . . . . ?
C89 C91 C92 C93 -174.5(10) . . . . ?
C91 C92 C93 C94 -1.2(17) . . . . ?
C92 C93 C94 C95 -2.0(18) . . . . ?
C92 C93 C94 C99 178.6(11) . . . . ?
C91 C90 C95 C96 -177.5(12) . . . . ?
C91 C90 C95 C94 -1.3(17) . . . . ?
C99 C94 C95 C96 -0.9(18) . . . . ?
C93 C94 C95 C96 179.8(11) . . . . ?
C99 C94 C95 C90 -177.4(10) . . . . ?
C93 C94 C95 C90 3.3(18) . . . . ?
C90 C95 C96 C97 177.9(11) . . . . ?
C94 C95 C96 C97 1.7(19) . . . . ?
C95 C96 C97 C98 -4(2) . . . . ?
C96 C97 C98 C99 5(2) . . . . ?
C97 C98 C99 C94 -4(2) . . . . ?
C95 C94 C99 C98 2.1(18) . . . . ?
C93 C94 C99 C98 -178.5(11) . . . . ?
C105 C100 C101 C102 0.0(18) . . . . ?
C105 C100 C101 C89 174.7(11) . . . . ?
C84 C89 C101 C100 -41.0(15) . . . . ?
C91 C89 C101 C100 86.0(13) . . . . ?
C84 C89 C101 C102 134.0(10) . . . . ?
C91 C89 C101 C102 -99.0(11) . . . . ?
C100 C101 C102 C103 0.0(18) . . . . ?
C89 C101 C102 C103 -175.4(11) . . . . ?
C101 C102 C103 C104 0(2) . . . . ?
C102 C103 C104 C105 0(2) . . . . ?
C102 C103 C104 C109 180.0(14) . . . . ?
C103 C104 C105 C106 180.0(13) . . . . ?
C109 C104 C105 C106 0(2) . . . . ?
C103 C104 C105 C100 0(2) . . . . ?
C109 C104 C105 C100 180.0(14) . . . . ?
C101 C100 C105 C104 0(2) . . . . ?
C101 C100 C105 C106 180.0(12) . . . . ?
C104 C105 C106 C107 0(2) . . . . ?
C100 C105 C106 C107 180.0(14) . . . . ?
C105 C106 C107 C108 0(3) . . . . ?
C106 C107 C108 C109 0(3) . . . . ?
C107 C108 C109 C104 0(3) . . . . ?
C103 C104 C109 C108 180.0(14) . . . . ?
C105 C104 C109 C108 0(2) . . . . ?
C72 N4 C112 C113 94.2(14) . . . . ?
Ni2 N4 C112 C113 -86.9(13) . . . . ?
C72 N4 C112 C117 -86.8(14) . . . . ?
Ni2 N4 C112 C117 92.2(12) . . . . ?
C117 C112 C113 C114 -1.0(19) . . . . ?
N4 C112 C113 C114 178.0(12) . . . . ?
C117 C112 C113 C118 176.8(12) . . . . ?
N4 C112 C113 C118 -4.2(18) . . . . ?
C112 C113 C114 C115 3(2) . . . . ?
C118 C113 C114 C115 -175.0(13) . . . . ?
C113 C114 C115 C116 -5(2) . . . . ?
C113 C114 C115 C140 -178.7(15) . . . . ?
C114 C115 C116 C117 5(2) . . . . ?
C140 C115 C116 C117 179.2(15) . . . . ?
C113 C112 C117 C116 1.3(19) . . . . ?
N4 C112 C117 C116 -177.7(12) . . . . ?
C113 C112 C117 C139 -174.7(13) . . . . ?
N4 C112 C117 C139 6.3(19) . . . . ?
C115 C116 C117 C112 -3(2) . . . . ?
C115 C116 C117 C139 172.6(14) . . . . ?
C114 C113 C118 C130 -24.6(17) . . . . ?
C112 C113 C118 C130 157.8(12) . . . . ?
C114 C113 C118 C120 102.9(13) . . . . ?
C112 C113 C118 C120 -74.8(14) . . . . ?
C124 C119 C120 C121 3.0(15) . . . . ?
C124 C119 C120 C118 -178.7(8) . . . . ?
C130 C118 C120 C119 -105.6(12) . . . . ?
C113 C118 C120 C119 129.8(10) . . . . ?
C130 C118 C120 C121 72.6(14) . . . . ?
C113 C118 C120 C121 -51.9(13) . . . . ?
C119 C120 C121 C122 -2.7(17) . . . . ?
C118 C120 C121 C122 179.1(10) . . . . ?
C120 C121 C122 C123 -0.8(18) . . . . ?
C121 C122 C123 C124 3.7(18) . . . . ?
C121 C122 C123 C128 -177.4(10) . . . . ?
C122 C123 C124 C125 -179.2(11) . . . . ?
C128 C123 C124 C125 1.9(16) . . . . ?
C122 C123 C124 C119 -3.2(17) . . . . ?
C128 C123 C124 C119 177.9(9) . . . . ?
C120 C119 C124 C125 175.8(10) . . . . ?
C120 C119 C124 C123 -0.4(15) . . . . ?
C123 C124 C125 C126 -0.7(17) . . . . ?
C119 C124 C125 C126 -176.6(10) . . . . ?
C124 C125 C126 C127 -0.7(18) . . . . ?
C125 C126 C127 C128 0.8(19) . . . . ?
C126 C127 C128 C123 0.4(17) . . . . ?
C122 C123 C128 C127 179.3(11) . . . . ?
C124 C123 C128 C127 -1.7(16) . . . . ?
C134 C129 C130 C131 0.2(18) . . . . ?
C134 C129 C130 C118 178.3(11) . . . . ?
C120 C118 C130 C129 -5.2(18) . . . . ?
C113 C118 C130 C129 118.3(13) . . . . ?
C120 C118 C130 C131 172.9(11) . . . . ?
C113 C118 C130 C131 -63.6(15) . . . . ?
C129 C130 C131 C132 -1.8(18) . . . . ?
C118 C130 C131 C132 180.0(11) . . . . ?
C130 C131 C132 C133 2.0(19) . . . . ?
C131 C132 C133 C134 -1(2) . . . . ?
C131 C132 C133 C138 -177.9(11) . . . . ?
C132 C133 C134 C135 179.9(12) . . . . ?
C138 C133 C134 C135 -3(2) . . . . ?
C132 C133 C134 C129 -1.1(19) . . . . ?
C138 C133 C134 C129 176.2(11) . . . . ?
C130 C129 C134 C135 -179.8(12) . . . . ?
C130 C129 C134 C133 1.3(19) . . . . ?
C133 C134 C135 C136 -1(2) . . . . ?
C129 C134 C135 C136 -180.0(11) . . . . ?
C134 C135 C136 C137 7(2) . . . . ?
C135 C136 C137 C138 -10(2) . . . . ?
C136 C137 C138 C133 6(2) . . . . ?
C134 C133 C138 C137 0.4(19) . . . . ?
C132 C133 C138 C137 177.7(12) . . . . ?

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 -0.008 0.008 0.494 1620.8 81.0
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.111
