# 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_0
_database_code_depnum_ccdc_archive 'CCDC 2046726'
loop_
_audit_author_name
_audit_author_address
xinma
;Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-02-10 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            'C46 H47 Br2 N2 Ni O6'
_chemical_formula_weight         942.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.8225(4)
_cell_length_b                   23.3225(13)
_cell_length_c                   20.1979(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4156.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.8954
_cell_measurement_theta_max      58.9630

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1932
_exptl_transmission_factor_min   0.4946
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.339
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '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_decay_%        ?
_diffrn_reflns_number            8004
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         58.982
_diffrn_reflns_theta_full        58.982
_diffrn_measured_fraction_theta_max 0.555
_diffrn_measured_fraction_theta_full 0.554
_diffrn_reflns_Laue_measured_fraction_max 0.555
_diffrn_reflns_Laue_measured_fraction_full 0.554
_diffrn_reflns_point_group_measured_fraction_max 0.555
_diffrn_reflns_point_group_measured_fraction_full 0.554
_reflns_number_total             3313
_reflns_number_gt                3015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0901P)²+21.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3313
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.01082(15) 0.24861(7) 0.00192(7) 0.0494(5) Uani 1 1 d . . . . .
Br1 Br 1.18278(10) 0.32580(4) 0.01300(5) 0.0490(4) Uani 1 1 d . . . . .
Br2 Br 1.17603(10) 0.17080(5) -0.00579(6) 0.0606(4) Uani 1 1 d . . . . .
O1 O 0.6656(7) 0.0563(3) 0.0585(3) 0.0474(15) Uani 1 1 d . . . . .
O2 O 0.6206(8) 0.0261(2) 0.1962(3) 0.0467(15) Uani 1 1 d . . . . .
O3 O 0.6649(8) 0.0329(3) 0.3406(3) 0.0639(19) Uani 1 1 d . . . . .
O4 O 0.6943(7) 0.4708(2) -0.0481(3) 0.0441(15) Uani 1 1 d . . . . .
O5 O 0.6881(8) 0.5238(3) -0.1793(3) 0.0578(18) Uani 1 1 d . . . . .
O6 O 0.6777(11) 0.4566(4) -0.3344(5) 0.094(3) Uani 1 1 d . . . . .
N1 N 0.8425(7) 0.2631(2) -0.0621(3) 0.0259(14) Uani 1 1 d . . . . .
N2 N 0.8349(7) 0.2486(2) 0.0644(3) 0.0253(14) Uani 1 1 d . . . . .
C1 C 0.7088(8) 0.2672(3) -0.0358(3) 0.0239(16) Uani 1 1 d . . . . .
C2 C 0.7061(9) 0.2510(3) 0.0362(4) 0.0279(17) Uani 1 1 d . . . . .
C3 C 0.5713(8) 0.2874(4) -0.0689(4) 0.0339(18) Uani 1 1 d . . . . .
H3A H 0.486187 0.286252 -0.037797 0.051 Uiso 1 1 calc R U . . .
H3B H 0.586554 0.326896 -0.084199 0.051 Uiso 1 1 calc R U . . .
H3C H 0.549229 0.262699 -0.106934 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5570(9) 0.2385(3) 0.0679(4) 0.0360(19) Uani 1 1 d . . . . .
H4A H 0.475739 0.243571 0.035337 0.054 Uiso 1 1 calc R U . . .
H4B H 0.556308 0.198954 0.084174 0.054 Uiso 1 1 calc R U . . .
H4C H 0.540986 0.264893 0.105046 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8626(8) 0.2763(3) -0.1318(3) 0.0254(15) Uani 1 1 d . . . . .
C6 C 0.9445(9) 0.3233(3) -0.1449(4) 0.0358(19) Uani 1 1 d . . . . .
H6A H 0.989433 0.343676 -0.109278 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9660(10) 0.3434(4) -0.2103(4) 0.0392(19) Uani 1 1 d . . . . .
H7A H 1.025314 0.376668 -0.218649 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9009(9) 0.3146(3) -0.2600(4) 0.0345(19) Uani 1 1 d . . . . .
H8A H 0.910238 0.328930 -0.303859 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8189(9) 0.2636(3) -0.2491(4) 0.0320(18) Uani 1 1 d . . . . .
C10 C 0.7556(9) 0.2339(3) -0.3031(4) 0.0346(18) Uani 1 1 d . . . . .
H10A H 0.769921 0.248425 -0.346594 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6751(10) 0.1853(4) -0.2945(4) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.632121 0.166215 -0.331589 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6554(9) 0.1632(4) -0.2315(4) 0.0368(19) Uani 1 1 d . . . . .
H12A H 0.597025 0.129309 -0.226399 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7163(8) 0.1882(3) -0.1763(3) 0.0272(16) Uani 1 1 d . . . . .
C14 C 0.7991(8) 0.2414(3) -0.1834(4) 0.0271(16) Uani 1 1 d . . . . .
C15 C 0.7001(9) 0.1557(3) -0.1121(4) 0.0294(17) Uani 1 1 d . . . . .
C16 C 0.8263(9) 0.1357(3) -0.0775(4) 0.0342(18) Uani 1 1 d . . . . .
H16A H 0.924968 0.144832 -0.093149 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8112(8) 0.1034(3) -0.0214(4) 0.0326(18) Uani 1 1 d . . . . .
H17A H 0.898730 0.090082 0.001330 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6678(9) 0.0899(3) 0.0024(4) 0.0363(19) Uani 1 1 d . . . . .
C19 C 0.5416(9) 0.1088(3) -0.0299(4) 0.0353(19) Uani 1 1 d . . . . .
H19A H 0.443383 0.099741 -0.013635 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5589(9) 0.1421(3) -0.0877(4) 0.0336(18) Uani 1 1 d . . . . .
H20A H 0.471213 0.155339 -0.110311 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5225(10) 0.0429(4) 0.0879(4) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.452274 0.026813 0.054464 0.055 Uiso 1 1 calc R U . . .
H21B H 0.475928 0.077592 0.107420 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5558(12) -0.0007(4) 0.1407(4) 0.050(2) Uani 1 1 d . . . . .
H22A H 0.460844 -0.020206 0.153814 0.060 Uiso 1 1 calc R U . . .
H22B H 0.626498 -0.029917 0.123173 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6890(12) -0.0144(4) 0.2398(5) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.763699 -0.037778 0.215071 0.062 Uiso 1 1 calc R U . . .
H23B H 0.610413 -0.040503 0.257606 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7666(15) 0.0161(5) 0.2958(5) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.841191 -0.009902 0.316799 0.086 Uiso 1 1 calc R U . . .
H24B H 0.821847 0.049877 0.278510 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7408(14) 0.0608(5) 0.3957(5) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.665322 0.073043 0.428337 0.102 Uiso 1 1 calc R U . . .
H25B H 0.811764 0.033909 0.416328 0.102 Uiso 1 1 calc R U . . .
H25C H 0.796484 0.094370 0.379459 0.102 Uiso 1 1 calc R U . . .
C26 C 0.8505(8) 0.2355(3) 0.1346(4) 0.0292(17) Uani 1 1 d . . . . .
C27 C 0.9284(10) 0.1863(4) 0.1485(4) 0.040(2) Uani 1 1 d . . . . .
H27A H 0.973336 0.165085 0.113482 0.048 Uiso 1 1 calc R U . . .
C28 C 0.9426(12) 0.1668(4) 0.2133(5) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.998375 0.132898 0.222464 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8781(11) 0.1957(4) 0.2622(4) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.883389 0.180734 0.305823 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8008(10) 0.2487(4) 0.2514(4) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.7339(10) 0.2770(4) 0.3040(4) 0.044(2) Uani 1 1 d . . . . .
H31A H 0.743254 0.261651 0.347395 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6547(11) 0.3266(4) 0.2947(4) 0.054(3) Uani 1 1 d . . . . .
H32A H 0.607658 0.344995 0.331304 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6425(10) 0.3504(4) 0.2313(4) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.585515 0.384579 0.225513 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7115(9) 0.3254(3) 0.1765(4) 0.0348(19) Uani 1 1 d . . . . .
C35 C 0.7876(8) 0.2710(3) 0.1852(4) 0.0280(17) Uani 1 1 d . . . . .
C36 C 0.7068(9) 0.3610(3) 0.1140(4) 0.0330(18) Uani 1 1 d . . . . .
C37 C 0.8386(8) 0.3742(3) 0.0805(4) 0.0305(17) Uani 1 1 d . . . . .
H37A H 0.931862 0.358543 0.095562 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8386(8) 0.4095(3) 0.0260(4) 0.0326(18) Uani 1 1 d . . . . .
H38A H 0.930733 0.417411 0.003419 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7060(9) 0.4333(3) 0.0042(4) 0.0357(18) Uani 1 1 d . . . . .
C40 C 0.5717(9) 0.4208(4) 0.0369(4) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.479204 0.437209 0.022014 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5718(9) 0.3846(3) 0.0912(4) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.479204 0.375880 0.113047 0.047 Uiso 1 1 calc R U . . .
C42 C 0.8271(10) 0.4849(3) -0.0830(4) 0.0383(19) Uani 1 1 d . . . . .
H42A H 0.862341 0.451250 -0.108553 0.046 Uiso 1 1 calc R U . . .
H42B H 0.908043 0.495797 -0.051442 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7963(11) 0.5334(4) -0.1287(4) 0.048(2) Uani 1 1 d . . . . .
H43A H 0.761849 0.566491 -0.101943 0.057 Uiso 1 1 calc R U . . .
H43B H 0.893099 0.544504 -0.149921 0.057 Uiso 1 1 calc R U . . .
C44 C 0.7342(13) 0.4831(5) -0.2258(5) 0.060(3) Uani 1 1 d . . . . .
H44A H 0.709262 0.443975 -0.210268 0.072 Uiso 1 1 calc R U . . .
H44B H 0.844956 0.485544 -0.233058 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6495(16) 0.4964(5) -0.2897(5) 0.073(3) Uani 1 1 d . . . . .
H45A H 0.539216 0.497998 -0.280785 0.088 Uiso 1 1 calc R U . . .
H45B H 0.681659 0.534291 -0.306747 0.088 Uiso 1 1 calc R U . . .
C46 C 0.577(2) 0.4652(7) -0.3914(7) 0.140(8) Uani 1 1 d . . . . .
H46A H 0.597697 0.435736 -0.424813 0.210 Uiso 1 1 calc R U . . .
H46B H 0.471477 0.462440 -0.376987 0.210 Uiso 1 1 calc R U . . .
H46C H 0.595602 0.503216 -0.410472 0.210 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.998(6) . ?
Ni1 N2 2.001(6) . ?
Ni1 Br2 2.3329(18) . ?
Ni1 Br1 2.3649(19) . ?
O1 C18 1.378(10) . ?
O1 C21 1.430(10) . ?
O2 C22 1.405(11) . ?
O2 C23 1.425(11) . ?
O3 C24 1.333(12) . ?
O3 C25 1.453(13) . ?
O4 C39 1.375(10) . ?
O4 C42 1.407(9) . ?
O5 C44 1.396(12) . ?
O5 C43 1.416(12) . ?
O6 C45 1.320(14) . ?
O6 C46 1.466(17) . ?
N1 C1 1.297(9) . ?
N1 C5 1.451(9) . ?
N2 C2 1.273(11) . ?
N2 C26 1.455(10) . ?
C1 C3 1.463(11) . ?
C1 C2 1.503(10) . ?
C2 C4 1.492(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.339(11) . ?
C5 C14 1.436(11) . ?
C6 C7 1.414(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.339(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.407(11) . ?
C9 C14 1.436(11) . ?
C10 C11 1.350(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.368(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.448(10) . ?
C13 C15 1.508(10) . ?
C15 C20 1.378(10) . ?
C15 C16 1.395(12) . ?
C16 C17 1.368(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.364(12) . ?
C19 C20 1.410(11) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.501(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.502(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.367(11) . ?
C26 C35 1.429(11) . ?
C27 C28 1.391(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.323(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.428(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(12) . ?
C30 C35 1.440(12) . ?
C31 C32 1.364(14) . ?
C31 H31A 0.9500 . ?
C32 C33 1.400(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.445(11) . ?
C34 C36 1.511(11) . ?
C36 C37 1.380(10) . ?
C36 C41 1.391(12) . ?
C37 C38 1.376(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.367(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(11) . ?
C40 C41 1.384(12) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.484(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.522(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 80.3(2) . . ?
N1 Ni1 Br2 123.53(18) . . ?
N2 Ni1 Br2 121.77(18) . . ?
N1 Ni1 Br1 114.18(18) . . ?
N2 Ni1 Br1 115.97(18) . . ?
Br2 Ni1 Br1 101.40(6) . . ?
C18 O1 C21 118.5(7) . . ?
C22 O2 C23 111.7(6) . . ?
C24 O3 C25 110.0(9) . . ?
C39 O4 C42 118.1(6) . . ?
C44 O5 C43 113.4(7) . . ?
C45 O6 C46 109.1(12) . . ?
C1 N1 C5 119.5(6) . . ?
C1 N1 Ni1 115.1(5) . . ?
C5 N1 Ni1 124.9(4) . . ?
C2 N2 C26 122.0(6) . . ?
C2 N2 Ni1 114.2(5) . . ?
C26 N2 Ni1 122.7(5) . . ?
N1 C1 C3 126.2(6) . . ?
N1 C1 C2 113.1(7) . . ?
C3 C1 C2 120.7(6) . . ?
N2 C2 C4 125.9(7) . . ?
N2 C2 C1 115.5(6) . . ?
C4 C2 C1 118.6(7) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C14 122.0(7) . . ?
C6 C5 N1 115.6(7) . . ?
C14 C5 N1 122.4(6) . . ?
C5 C6 C7 122.0(8) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C8 C7 C6 118.4(8) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C7 C8 C9 121.8(7) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 C14 119.4(7) . . ?
C8 C9 C14 120.7(7) . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 119.8(8) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 122.9(8) . . ?
C13 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C12 C13 C14 118.8(7) . . ?
C12 C13 C15 116.8(7) . . ?
C14 C13 C15 124.3(7) . . ?
C5 C14 C9 114.9(7) . . ?
C5 C14 C13 127.6(7) . . ?
C9 C14 C13 117.5(7) . . ?
C20 C15 C16 117.7(7) . . ?
C20 C15 C13 120.6(7) . . ?
C16 C15 C13 121.5(7) . . ?
C17 C16 C15 121.4(7) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 O1 124.5(7) . . ?
C19 C18 C17 120.3(7) . . ?
O1 C18 C17 115.2(7) . . ?
C18 C19 C20 119.0(7) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C15 C20 C19 121.4(8) . . ?
C15 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
O1 C21 C22 105.6(8) . . ?
O1 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
O2 C22 C21 110.3(7) . . ?
O2 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 C24 110.1(8) . . ?
O2 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O2 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
O3 C24 C23 110.1(10) . . ?
O3 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O3 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C35 122.3(7) . . ?
C27 C26 N2 115.1(7) . . ?
C35 C26 N2 122.5(7) . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 119.8(9) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 122.2(8) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C31 C30 C29 120.0(8) . . ?
C31 C30 C35 120.4(9) . . ?
C29 C30 C35 119.6(7) . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 120.1(8) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C35 118.3(7) . . ?
C33 C34 C36 115.0(7) . . ?
C35 C34 C36 126.5(6) . . ?
C26 C35 C30 115.0(7) . . ?
C26 C35 C34 127.1(7) . . ?
C30 C35 C34 117.9(7) . . ?
C37 C36 C41 118.1(7) . . ?
C37 C36 C34 120.6(7) . . ?
C41 C36 C34 121.2(6) . . ?
C38 C37 C36 121.8(7) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 O4 124.7(7) . . ?
C38 C39 C40 119.4(7) . . ?
O4 C39 C40 115.8(7) . . ?
C41 C40 C39 120.3(8) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C36 120.3(7) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
O4 C42 C43 109.7(7) . . ?
O4 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
O4 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O5 C43 C42 116.8(7) . . ?
O5 C43 H43A 108.1 . . ?
C42 C43 H43A 108.1 . . ?
O5 C43 H43B 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
O5 C44 C45 106.8(9) . . ?
O5 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O5 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O6 C45 C44 110.1(10) . . ?
O6 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
O6 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C5 N1 C1 C3 -3.6(11) . . . . ?
Ni1 N1 C1 C3 168.5(6) . . . . ?
C5 N1 C1 C2 178.9(6) . . . . ?
Ni1 N1 C1 C2 -9.1(7) . . . . ?
C26 N2 C2 C4 -3.1(11) . . . . ?
Ni1 N2 C2 C4 165.3(6) . . . . ?
C26 N2 C2 C1 177.8(6) . . . . ?
Ni1 N2 C2 C1 -13.8(8) . . . . ?
N1 C1 C2 N2 15.4(9) . . . . ?
C3 C1 C2 N2 -162.3(7) . . . . ?
N1 C1 C2 C4 -163.7(6) . . . . ?
C3 C1 C2 C4 18.6(10) . . . . ?
C1 N1 C5 C6 112.3(8) . . . . ?
Ni1 N1 C5 C6 -58.9(8) . . . . ?
C1 N1 C5 C14 -67.7(9) . . . . ?
Ni1 N1 C5 C14 121.1(6) . . . . ?
C14 C5 C6 C7 3.9(12) . . . . ?
N1 C5 C6 C7 -176.2(7) . . . . ?
C5 C6 C7 C8 0.6(12) . . . . ?
C6 C7 C8 C9 -3.3(12) . . . . ?
C7 C8 C9 C10 -178.4(7) . . . . ?
C7 C8 C9 C14 1.6(12) . . . . ?
C8 C9 C10 C11 -179.3(8) . . . . ?
C14 C9 C10 C11 0.7(12) . . . . ?
C9 C10 C11 C12 -0.9(13) . . . . ?
C10 C11 C12 C13 -1.0(14) . . . . ?
C11 C12 C13 C14 3.0(12) . . . . ?
C11 C12 C13 C15 -173.3(8) . . . . ?
C6 C5 C14 C9 -5.2(10) . . . . ?
N1 C5 C14 C9 174.8(6) . . . . ?
C6 C5 C14 C13 176.2(7) . . . . ?
N1 C5 C14 C13 -3.8(11) . . . . ?
C10 C9 C14 C5 -177.5(6) . . . . ?
C8 C9 C14 C5 2.6(10) . . . . ?
C10 C9 C14 C13 1.3(10) . . . . ?
C8 C9 C14 C13 -178.7(6) . . . . ?
C12 C13 C14 C5 175.5(7) . . . . ?
C15 C13 C14 C5 -8.5(11) . . . . ?
C12 C13 C14 C9 -3.1(10) . . . . ?
C15 C13 C14 C9 172.9(7) . . . . ?
C12 C13 C15 C20 -59.4(9) . . . . ?
C14 C13 C15 C20 124.5(8) . . . . ?
C12 C13 C15 C16 117.0(8) . . . . ?
C14 C13 C15 C16 -59.1(10) . . . . ?
C20 C15 C16 C17 0.4(11) . . . . ?
C13 C15 C16 C17 -176.0(7) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C21 O1 C18 C19 -4.1(12) . . . . ?
C21 O1 C18 C17 177.0(7) . . . . ?
C16 C17 C18 C19 0.0(12) . . . . ?
C16 C17 C18 O1 178.9(7) . . . . ?
O1 C18 C19 C20 -178.7(7) . . . . ?
C17 C18 C19 C20 0.1(12) . . . . ?
C16 C15 C20 C19 -0.3(11) . . . . ?
C13 C15 C20 C19 176.2(6) . . . . ?
C18 C19 C20 C15 0.0(12) . . . . ?
C18 O1 C21 C22 171.7(7) . . . . ?
C23 O2 C22 C21 -164.9(7) . . . . ?
O1 C21 C22 O2 76.0(9) . . . . ?
C22 O2 C23 C24 175.9(8) . . . . ?
C25 O3 C24 C23 178.3(8) . . . . ?
O2 C23 C24 O3 78.3(11) . . . . ?
C2 N2 C26 C27 117.4(8) . . . . ?
Ni1 N2 C26 C27 -50.0(8) . . . . ?
C2 N2 C26 C35 -61.9(10) . . . . ?
Ni1 N2 C26 C35 130.7(6) . . . . ?
C35 C26 C27 C28 3.6(13) . . . . ?
N2 C26 C27 C28 -175.7(8) . . . . ?
C26 C27 C28 C29 1.1(14) . . . . ?
C27 C28 C29 C30 -3.8(15) . . . . ?
C28 C29 C30 C31 179.4(9) . . . . ?
C28 C29 C30 C35 2.0(14) . . . . ?
C29 C30 C31 C32 -177.6(8) . . . . ?
C35 C30 C31 C32 -0.2(13) . . . . ?
C30 C31 C32 C33 -1.3(13) . . . . ?
C31 C32 C33 C34 -1.1(13) . . . . ?
C32 C33 C34 C35 4.9(12) . . . . ?
C32 C33 C34 C36 -171.4(7) . . . . ?
C27 C26 C35 C30 -5.1(11) . . . . ?
N2 C26 C35 C30 174.1(6) . . . . ?
C27 C26 C35 C34 176.0(7) . . . . ?
N2 C26 C35 C34 -4.8(12) . . . . ?
C31 C30 C35 C26 -175.0(7) . . . . ?
C29 C30 C35 C26 2.4(11) . . . . ?
C31 C30 C35 C34 4.0(11) . . . . ?
C29 C30 C35 C34 -178.6(7) . . . . ?
C33 C34 C35 C26 172.7(7) . . . . ?
C36 C34 C35 C26 -11.6(12) . . . . ?
C33 C34 C35 C30 -6.2(11) . . . . ?
C36 C34 C35 C30 169.5(7) . . . . ?
C33 C34 C36 C37 125.2(8) . . . . ?
C35 C34 C36 C37 -50.7(11) . . . . ?
C33 C34 C36 C41 -50.2(10) . . . . ?
C35 C34 C36 C41 134.0(8) . . . . ?
C41 C36 C37 C38 -0.3(11) . . . . ?
C34 C36 C37 C38 -175.8(7) . . . . ?
C36 C37 C38 C39 1.1(11) . . . . ?
C37 C38 C39 O4 177.3(7) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C42 O4 C39 C38 1.8(12) . . . . ?
C42 O4 C39 C40 -180.0(7) . . . . ?
C38 C39 C40 C41 0.0(12) . . . . ?
O4 C39 C40 C41 -178.4(7) . . . . ?
C39 C40 C41 C36 0.8(12) . . . . ?
C37 C36 C41 C40 -0.7(11) . . . . ?
C34 C36 C41 C40 174.8(7) . . . . ?
C39 O4 C42 C43 -169.7(7) . . . . ?
C44 O5 C43 C42 -66.1(10) . . . . ?
O4 C42 C43 O5 -62.4(9) . . . . ?
C43 O5 C44 C45 -154.8(8) . . . . ?
C46 O6 C45 C44 171.2(10) . . . . ?
O5 C44 C45 O6 -174.6(9) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2049383'
loop_
_audit_author_name
_audit_author_address
xinma
;Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2021-02-10 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            'C43 H43 Cl N2 O4 Pd'
_chemical_formula_weight         793.64

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

_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                   11.7634(4)
_cell_length_b                   19.4057(7)
_cell_length_c                   19.6256(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                90
_cell_volume                     4445.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      4.4205
_cell_measurement_theta_max      58.9375

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   0.4343
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.220
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '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_decay_%        ?
_diffrn_reflns_number            18014
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.215
_diffrn_reflns_theta_max         58.947
_diffrn_reflns_theta_full        58.947
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6245
_reflns_number_gt                5148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+72.8093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6245
_refine_ls_number_parameters     463
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.1936
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.06727(5) 0.22142(3) -0.35577(3) 0.0381(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0281(3) 0.30692(17) -0.28651(15) 0.0273(12) Uani 0.373(8) 1 d . U P A
1
C0 C 1.1259(2) 0.29975(14) -0.43064(11) 0.0331(9) Uani 0.373(8) 1 d . U P A 1
H0A H 1.103979 0.346169 -0.417543 0.050 Uiso 0.373(8) 1 calc R U P A 1
H0B H 1.209337 0.297289 -0.429360 0.050 Uiso 0.373(8) 1 calc R U P A 1
H0C H 1.089548 0.289461 -0.477198 0.050 Uiso 0.373(8) 1 calc R U P A 1
C0' C 1.0281(3) 0.30692(17) -0.28651(15) 0.0273(12) Uani 0.627(8) 1 d . U P A 2
H0'A H 1.044720 0.351194 -0.307170 0.041 Uiso 0.627(8) 1 calc R U P A 2
H0'B H 0.946940 0.305148 -0.279898 0.041 Uiso 0.627(8) 1 calc R U P A 2
H0'C H 1.075423 0.302013 -0.242024 0.041 Uiso 0.627(8) 1 calc R U P A 2
Cl1' Cl 1.1259(2) 0.29975(14) -0.43064(11) 0.0331(9) Uani 0.627(8) 1 d . U P A
2
C1 C 1.0796(6) 0.0780(5) -0.3844(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 1.0393(6) 0.0819(4) -0.3152(4) 0.0314(18) Uani 1 1 d . . . . .
C3 C 1.0916(8) 0.0081(5) -0.4150(4) 0.044(2) Uani 1 1 d . . . . .
H3A H 1.021695 -0.018599 -0.411897 0.066 Uiso 1 1 calc R U . . .
H3B H 1.157228 -0.015731 -0.389795 0.066 Uiso 1 1 calc R U . . .
H3C H 1.103590 0.012937 -0.463278 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0209(8) 0.0179(5) -0.2769(4) 0.046(2) Uani 1 1 d . . . . .
H4A H 1.091561 -0.009351 -0.271339 0.069 Uiso 1 1 calc R U . . .
H4B H 0.959203 -0.009048 -0.302482 0.069 Uiso 1 1 calc R U . . .
H4C H 0.999632 0.029703 -0.231623 0.069 Uiso 1 1 calc R U . . .
C5 C 1.1340(7) 0.1370(4) -0.4805(4) 0.0347(19) Uani 1 1 d . . . . .
C6 C 1.0487(7) 0.1519(5) -0.5315(4) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.974778 0.163171 -0.520031 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0674(7) 0.1509(5) -0.6017(4) 0.043(2) Uani 1 1 d . . . . .
H7A H 1.007731 0.161773 -0.637224 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1733(8) 0.1341(5) -0.6159(4) 0.045(2) Uani 1 1 d . . . . .
H8A H 1.186594 0.132055 -0.662581 0.054 Uiso 1 1 calc R U . . .
C9 C 1.2644(7) 0.1194(4) -0.5650(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 1.3732(8) 0.1014(5) -0.5831(4) 0.050(2) Uani 1 1 d . . . . .
H10A H 1.384453 0.099929 -0.630214 0.061 Uiso 1 1 calc R U . . .
C11 C 1.4606(8) 0.0863(6) -0.5350(5) 0.060(3) Uani 1 1 d . . . . .
H11A H 1.531768 0.071848 -0.548360 0.072 Uiso 1 1 calc R U . . .
C12 C 1.4476(8) 0.0918(6) -0.4638(5) 0.057(3) Uani 1 1 d . . . . .
H12A H 1.511472 0.083183 -0.430285 0.068 Uiso 1 1 calc R U . . .
C13 C 1.3444(7) 0.1092(5) -0.4433(4) 0.044(2) Uani 1 1 d . . . . .
C14 C 1.2478(7) 0.1219(4) -0.4941(4) 0.0366(19) Uani 1 1 d . . . . .
C15 C 1.3445(7) 0.1201(5) -0.3668(4) 0.043(2) Uani 1 1 d . . . . .
C16 C 1.3562(7) 0.0654(5) -0.3209(4) 0.046(2) Uani 1 1 d . . . . .
H16A H 1.358817 0.019624 -0.337704 0.055 Uiso 1 1 calc R U . . .
C17 C 1.3642(7) 0.0772(5) -0.2494(4) 0.044(2) Uani 1 1 d . . . . .
H17A H 1.372027 0.039632 -0.218176 0.052 Uiso 1 1 calc R U . . .
C18 C 1.3607(7) 0.1433(5) -0.2257(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 1.3485(8) 0.1977(5) -0.2705(5) 0.050(2) Uani 1 1 d . . . . .
H19A H 1.346200 0.243388 -0.253383 0.060 Uiso 1 1 calc R U . . .
C20 C 1.3395(8) 0.1860(5) -0.3414(5) 0.053(3) Uani 1 1 d . . . . .
H20A H 1.329831 0.223907 -0.372258 0.063 Uiso 1 1 calc R U . . .
C21 C 1.3819(9) 0.2174(5) -0.1248(5) 0.058(3) Uani 1 1 d . . . . .
H21A H 1.310900 0.243936 -0.138624 0.070 Uiso 1 1 calc R U . . .
H21B H 1.446695 0.242073 -0.141426 0.070 Uiso 1 1 calc R U . . .
C22 C 1.4016(9) 0.2107(6) -0.0492(5) 0.065(3) Uani 1 1 d . . . . .
H22A H 1.387220 0.255575 -0.027721 0.078 Uiso 1 1 calc R U . . .
H22B H 1.347739 0.176496 -0.033857 0.078 Uiso 1 1 calc R U . . .
C23 C 1.5351(12) 0.1911(9) 0.0464(5) 0.103(5) Uani 1 1 d . . . . .
H23A H 1.614013 0.176469 0.061263 0.154 Uiso 1 1 calc R U . . .
H23B H 1.523666 0.237904 0.063011 0.154 Uiso 1 1 calc R U . . .
H23C H 1.481879 0.159553 0.065337 0.154 Uiso 1 1 calc R U . . .
C24 C 0.9896(7) 0.1535(5) -0.2268(4) 0.038(2) Uani 1 1 d . . . . .
C25 C 1.0757(7) 0.1676(5) -0.1767(4) 0.044(2) Uani 1 1 d . . . . .
H25A H 1.151294 0.172846 -0.188167 0.052 Uiso 1 1 calc R U . . .
C26 C 1.0561(8) 0.1747(5) -0.1083(4) 0.048(2) Uani 1 1 d . . . . .
H26A H 1.118452 0.183864 -0.073922 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9481(8) 0.1684(5) -0.0906(4) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.935248 0.173478 -0.044065 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8558(7) 0.1545(5) -0.1414(4) 0.039(2) Uani 1 1 d . . . . .
C29 C 0.7442(7) 0.1448(5) -0.1242(5) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.732281 0.147605 -0.077271 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6564(9) 0.1322(6) -0.1700(5) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.582730 0.126114 -0.155871 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6699(7) 0.1275(6) -0.2403(5) 0.052(3) Uani 1 1 d . . . . .
H31A H 0.605103 0.117797 -0.272790 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7753(7) 0.1367(5) -0.2628(4) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.8713(7) 0.1485(5) -0.2133(4) 0.0365(19) Uani 1 1 d . . . . .
C34 C 0.7774(6) 0.1329(4) -0.3382(4) 0.0331(19) Uani 1 1 d . . . . .
C35 C 0.7900(7) 0.1918(5) -0.3763(4) 0.040(2) Uani 1 1 d . . . . .
H35A H 0.806218 0.234262 -0.353058 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7793(7) 0.1904(5) -0.4494(4) 0.042(2) Uani 1 1 d . . . . .
H36A H 0.787022 0.231263 -0.474967 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7574(6) 0.1282(5) -0.4817(4) 0.0354(19) Uani 1 1 d . . . . .
C38 C 0.7492(7) 0.0691(5) -0.4452(4) 0.038(2) Uani 1 1 d . . . . .
H38A H 0.737513 0.026278 -0.468475 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7579(7) 0.0712(4) -0.3736(4) 0.0361(19) Uani 1 1 d . . . . .
H39A H 0.750469 0.029794 -0.348734 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7269(9) 0.1839(5) -0.5920(4) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.800631 0.208619 -0.591204 0.065 Uiso 1 1 calc R U . . .
H40B H 0.671607 0.214492 -0.572757 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6800(14) 0.1627(7) -0.6674(6) 0.102(6) Uani 1 1 d . . . . .
H41A H 0.612195 0.132491 -0.667582 0.123 Uiso 1 1 calc R U . . .
H41B H 0.657339 0.204178 -0.695248 0.123 Uiso 1 1 calc R U . . .
C42 C 0.7380(15) 0.1214(9) -0.7669(6) 0.113(6) Uani 1 1 d . . . . .
H42A H 0.799983 0.096913 -0.785643 0.170 Uiso 1 1 calc R U . . .
H42B H 0.666579 0.095290 -0.776830 0.170 Uiso 1 1 calc R U . . .
H42C H 0.728355 0.167167 -0.787982 0.170 Uiso 1 1 calc R U . . .
N1 N 1.1030(5) 0.1361(3) -0.4130(3) 0.0294(14) Uani 1 1 d . . . . .
N2 N 1.0215(5) 0.1439(3) -0.2941(3) 0.0236(14) Uani 1 1 d . . . . .
O1 O 1.3715(5) 0.1486(4) -0.1544(3) 0.0530(17) Uani 1 1 d . . . . .
O2 O 1.5136(6) 0.1900(5) -0.0285(3) 0.076(2) Uani 1 1 d . . . . .
O3 O 0.7425(5) 0.1211(3) -0.5526(3) 0.0440(15) Uani 1 1 d . . . . .
O4 O 0.7660(8) 0.1287(5) -0.6937(4) 0.095(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.044(6) . ?
Pd1 N1 2.074(6) . ?
Pd1 Cl1 2.229(3) . ?
Pd1 C0' 2.229(3) . ?
Pd1 Cl1' 2.280(2) . ?
Pd1 C0 2.280(2) . ?
C1 N1 1.303(10) . ?
C1 C3 1.497(12) . ?
C1 C2 1.496(10) . ?
C2 N2 1.297(10) . ?
C2 C4 1.482(12) . ?
C5 C6 1.358(11) . ?
C5 N1 1.417(9) . ?
C5 C14 1.428(11) . ?
C6 C7 1.422(11) . ?
C7 C8 1.349(12) . ?
C8 C9 1.400(12) . ?
C9 C10 1.415(12) . ?
C9 C14 1.429(11) . ?
C10 C11 1.338(13) . ?
C11 C12 1.428(13) . ?
C12 C13 1.368(12) . ?
C13 C14 1.436(12) . ?
C13 C15 1.517(11) . ?
C15 C20 1.376(13) . ?
C15 C16 1.388(13) . ?
C16 C17 1.413(12) . ?
C17 C18 1.367(12) . ?
C18 C19 1.368(13) . ?
C18 O1 1.393(10) . ?
C19 C20 1.402(13) . ?
C21 O1 1.454(12) . ?
C21 C22 1.479(13) . ?
C22 O2 1.389(12) . ?
C23 O2 1.462(12) . ?
C24 N2 1.430(9) . ?
C24 C25 1.348(11) . ?
C24 C33 1.452(11) . ?
C25 C26 1.396(11) . ?
C26 C27 1.364(12) . ?
C27 C28 1.405(12) . ?
C28 C33 1.449(10) . ?
C28 C29 1.409(12) . ?
C29 C30 1.305(13) . ?
C30 C31 1.412(12) . ?
C31 C32 1.378(12) . ?
C32 C34 1.486(11) . ?
C32 C33 1.413(11) . ?
C34 C35 1.382(12) . ?
C34 C39 1.389(11) . ?
C35 C36 1.424(11) . ?
C36 C37 1.372(12) . ?
C37 C38 1.363(12) . ?
C37 O3 1.388(9) . ?
C38 C39 1.396(11) . ?
C40 O3 1.442(11) . ?
C40 C41 1.568(16) . ?
C41 O4 1.363(13) . ?
C42 O4 1.440(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 79.5(2) . . ?
N2 Pd1 Cl1 95.59(17) . . ?
N1 Pd1 Cl1 175.0(2) . . ?
N2 Pd1 C0' 95.59(17) . . ?
N1 Pd1 C0' 175.0(2) . . ?
N2 Pd1 Cl1' 174.37(17) . . ?
N1 Pd1 Cl1' 94.91(19) . . ?
C0' Pd1 Cl1' 89.93(11) . . ?
N2 Pd1 C0 174.37(17) . . ?
N1 Pd1 C0 94.91(19) . . ?
Cl1 Pd1 C0 89.93(11) . . ?
N1 C1 C3 125.1(7) . . ?
N1 C1 C2 117.1(7) . . ?
C3 C1 C2 117.8(8) . . ?
N2 C2 C4 125.2(7) . . ?
N2 C2 C1 114.7(7) . . ?
C4 C2 C1 120.1(7) . . ?
C6 C5 N1 116.1(7) . . ?
C6 C5 C14 122.0(7) . . ?
N1 C5 C14 121.9(7) . . ?
C5 C6 C7 121.5(8) . . ?
C8 C7 C6 117.5(8) . . ?
C7 C8 C9 123.1(7) . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 C14 119.4(8) . . ?
C8 C9 C14 120.2(7) . . ?
C11 C10 C9 121.1(8) . . ?
C10 C11 C12 120.5(9) . . ?
C13 C12 C11 120.8(9) . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 C15 115.8(7) . . ?
C14 C13 C15 124.4(7) . . ?
C5 C14 C13 125.8(7) . . ?
C5 C14 C9 115.7(7) . . ?
C13 C14 C9 118.5(7) . . ?
C20 C15 C16 118.7(8) . . ?
C20 C15 C13 119.6(9) . . ?
C16 C15 C13 121.6(9) . . ?
C15 C16 C17 120.6(9) . . ?
C18 C17 C16 119.2(8) . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 O1 114.1(8) . . ?
C19 C18 O1 125.2(9) . . ?
C18 C19 C20 120.1(9) . . ?
C15 C20 C19 120.5(9) . . ?
O1 C21 C22 108.5(9) . . ?
O2 C22 C21 110.0(9) . . ?
N2 C24 C25 116.2(7) . . ?
N2 C24 C33 121.8(7) . . ?
C25 C24 C33 122.0(7) . . ?
C26 C25 C24 121.5(8) . . ?
C25 C26 C27 120.4(8) . . ?
C26 C27 C28 119.9(7) . . ?
C33 C28 C27 121.8(7) . . ?
C33 C28 C29 117.2(7) . . ?
C27 C28 C29 121.1(7) . . ?
C30 C29 C28 122.7(8) . . ?
C29 C30 C31 120.7(9) . . ?
C32 C31 C30 121.3(8) . . ?
C31 C32 C34 116.1(7) . . ?
C31 C32 C33 118.3(7) . . ?
C34 C32 C33 125.6(7) . . ?
C28 C33 C32 119.7(7) . . ?
C28 C33 C24 114.3(7) . . ?
C32 C33 C24 126.0(7) . . ?
C35 C34 C39 117.7(7) . . ?
C35 C34 C32 120.9(8) . . ?
C39 C34 C32 121.3(8) . . ?
C34 C35 C36 121.7(8) . . ?
C37 C36 C35 118.1(8) . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 O3 115.9(7) . . ?
C36 C37 O3 123.0(8) . . ?
C37 C38 C39 120.2(8) . . ?
C34 C39 C38 121.0(8) . . ?
O3 C40 C41 107.0(8) . . ?
O4 C41 C40 107.1(11) . . ?
C1 N1 C5 120.4(7) . . ?
C1 N1 Pd1 112.9(5) . . ?
C5 N1 Pd1 126.1(5) . . ?
C2 N2 C24 119.1(7) . . ?
C2 N2 Pd1 115.4(5) . . ?
C24 N2 Pd1 124.7(5) . . ?
C18 O1 C21 117.6(7) . . ?
C22 O2 C23 109.2(9) . . ?
C37 O3 C40 116.5(7) . . ?
C42 O4 C41 109.7(11) . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.122



_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2046727'
loop_
_audit_author_name
_audit_author_address
xinma
;Changchun Institute Of Applied Chemistry, Chinese Academy Of Sciences
China
;
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2021-02-10 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            'C50 H55.50 Br2 N2 Ni O2'
_chemical_formula_weight         934.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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                   24.6463(16)
_cell_length_b                   40.129(3)
_cell_length_c                   8.8579(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.615(2)
_cell_angle_gamma                90
_cell_volume                     8683.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      3.7820
_cell_measurement_theta_max      58.9132

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             3868
_exptl_transmission_factor_min   0.5693
_exptl_transmission_factor_max   0.7516
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.118
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '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_decay_%        ?
_diffrn_reflns_number            44331
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         59.011
_diffrn_reflns_theta_full        59.011
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             12221
_reflns_number_gt                6483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0128P)²+330.5124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12221
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2707
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -1.06289(3) -0.38054(2) 1.17214(6) 0.04479(18) Uani 1 1 d . . . . .
Br2 Br -0.91082(3) -0.37725(2) 1.20369(6) 0.04437(17) Uani 1 1 d . . . . .
Br3 Br -0.43704(2) -0.61945(2) -0.17210(6) 0.04303(17) Uani 1 1 d . . . . .
Br4 Br -0.58922(3) -0.62276(2) -0.20518(6) 0.04252(17) Uani 1 1 d . . . . .
Ni1 Ni -0.99037(4) -0.37725(2) 1.02392(10) 0.0410(3) Uani 1 1 d . . . . .
Ni2 Ni -0.50971(4) -0.62263(2) -0.02516(8) 0.0344(3) Uani 1 1 d . . . . .
O1 O -0.79785(15) -0.39651(9) 0.7233(4) 0.0366(11) Uani 1 1 d . . . . .
O2 O -1.17697(15) -0.34045(9) 0.6092(4) 0.0383(11) Uani 1 1 d . . . . .
O3 O -0.70197(15) -0.60327(9) 0.2775(4) 0.0371(11) Uani 1 1 d . . . . .
O4 O -0.32332(15) -0.65955(8) 0.3908(4) 0.0368(11) Uani 1 1 d . . . . .
N1 N -0.99758(15) -0.34300(9) 0.8545(4) 0.0218(9) Uani 1 1 d . U . . .
N2 N -0.98429(15) -0.40748(9) 0.8481(4) 0.0228(9) Uani 1 1 d . U . . .
N3 N -0.50277(15) -0.65698(9) 0.1433(4) 0.0238(9) Uani 1 1 d . U . . .
N4 N -0.51578(15) -0.59253(9) 0.1558(4) 0.0220(9) Uani 1 1 d . U . . .
C1 C -0.99774(19) -0.35566(12) 0.7220(5) 0.0281(9) Uani 1 1 d . U . . .
C2 C -0.98384(19) -0.39161(12) 0.7116(5) 0.0260(9) Uani 1 1 d . U . . .
C3 C -1.0146(2) -0.33839(12) 0.5746(5) 0.0323(14) Uani 1 1 d . U . . .
H3A H -1.010817 -0.353677 0.490327 0.048 Uiso 1 1 calc R U . . .
H3B H -1.052785 -0.331233 0.569227 0.048 Uiso 1 1 calc R U . . .
H3C H -0.991154 -0.318873 0.567144 0.048 Uiso 1 1 calc R U . . .
C4 C -0.9676(2) -0.40687(14) 0.5800(5) 0.0364(14) Uani 1 1 d . U . . .
H4A H -0.970658 -0.390704 0.496339 0.055 Uiso 1 1 calc R U . . .
H4B H -0.929582 -0.414430 0.602341 0.055 Uiso 1 1 calc R U . . .
H4C H -0.991379 -0.425998 0.550429 0.055 Uiso 1 1 calc R U . . .
C5 C -1.01118(19) -0.30846(12) 0.8721(5) 0.0266(14) Uani 1 1 d . . . . .
C6 C -1.0576(2) -0.30360(13) 0.9414(6) 0.0347(15) Uani 1 1 d . . . . .
H6A H -1.074750 -0.322233 0.981274 0.042 Uiso 1 1 calc R U . . .
C7 C -1.0798(2) -0.27179(13) 0.9539(6) 0.0403(17) Uani 1 1 d . . . . .
H7A H -1.112316 -0.268997 0.999525 0.048 Uiso 1 1 calc R U . . .
C8 C -1.0550(2) -0.24513(13) 0.9008(6) 0.0385(16) Uani 1 1 d . . . . .
H8A H -1.070825 -0.223683 0.907081 0.046 Uiso 1 1 calc R U . . .
C9 C -1.0056(2) -0.24840(12) 0.8356(5) 0.0295(14) Uani 1 1 d . . . . .
C10 C -0.9806(2) -0.21965(13) 0.7831(6) 0.0397(17) Uani 1 1 d . . . . .
H10A H -0.997352 -0.198519 0.791373 0.048 Uiso 1 1 calc R U . . .
C11 C -0.9333(2) -0.22161(13) 0.7212(6) 0.0383(16) Uani 1 1 d . . . . .
H11A H -0.917514 -0.202210 0.683727 0.046 Uiso 1 1 calc R U . . .
C12 C -0.9081(2) -0.25277(13) 0.7134(6) 0.0353(15) Uani 1 1 d . . . . .
H12A H -0.874415 -0.253802 0.672477 0.042 Uiso 1 1 calc R U . . .
C13 C -0.9295(2) -0.28193(12) 0.7620(5) 0.0261(13) Uani 1 1 d . . . . .
C14 C -0.9807(2) -0.28075(11) 0.8243(5) 0.0250(13) Uani 1 1 d . . . . .
C15 C -0.8954(2) -0.31271(12) 0.7537(5) 0.0269(14) Uani 1 1 d . . . . .
C16 C -0.8768(2) -0.33222(12) 0.8767(5) 0.0285(14) Uani 1 1 d . . . . .
H16A H -0.886692 -0.326462 0.973396 0.034 Uiso 1 1 calc R U . . .
C17 C -0.8446(2) -0.35959(13) 0.8661(5) 0.0286(14) Uani 1 1 d . . . . .
H17A H -0.832372 -0.372339 0.954416 0.034 Uiso 1 1 calc R U . . .
C18 C -0.82957(19) -0.36889(12) 0.7245(5) 0.0275(14) Uani 1 1 d . . . . .
C19 C -0.8468(2) -0.34929(13) 0.5988(5) 0.0327(15) Uani 1 1 d . . . . .
H19A H -0.836508 -0.354909 0.502360 0.039 Uiso 1 1 calc R U . . .
C20 C -0.8790(2) -0.32149(13) 0.6134(5) 0.0323(15) Uani 1 1 d . . . . .
H20A H -0.890259 -0.308094 0.526405 0.039 Uiso 1 1 calc R U . . .
C21 C -0.7843(2) -0.40835(13) 0.5789(5) 0.0342(15) Uani 1 1 d . . . . .
H21A H -0.762721 -0.391436 0.531501 0.041 Uiso 1 1 calc R U . . .
H21B H -0.818064 -0.413151 0.508381 0.041 Uiso 1 1 calc R U . . .
C22 C -0.7513(2) -0.43966(13) 0.6129(6) 0.0346(15) Uani 1 1 d . . . . .
H22A H -0.718871 -0.434383 0.687365 0.042 Uiso 1 1 calc R U . . .
H22B H -0.738113 -0.447421 0.518191 0.042 Uiso 1 1 calc R U . . .
C23 C -0.7831(2) -0.46771(13) 0.6762(6) 0.0390(16) Uani 1 1 d . . . . .
H23A H -0.801296 -0.458839 0.760845 0.047 Uiso 1 1 calc R U . . .
H23B H -0.812033 -0.475358 0.595447 0.047 Uiso 1 1 calc R U . . .
C24 C -0.7485(2) -0.49730(13) 0.7336(7) 0.0383(16) Uani 1 1 d . . . . .
H24A H -0.730349 -0.506317 0.649067 0.046 Uiso 1 1 calc R U . . .
H24B H -0.719502 -0.489750 0.814506 0.046 Uiso 1 1 calc R U . . .
C25 C -0.7810(2) -0.52495(14) 0.7965(6) 0.0399(16) Uani 1 1 d . . . . .
H25A H -0.819633 -0.523677 0.793756 0.048 Uiso 1 1 calc R U . . .
C26 C -0.7486(2) -0.55469(14) 0.8638(6) 0.0428(17) Uani 1 1 d . . . . .
H26A H -0.719046 -0.546838 0.942438 0.051 Uiso 1 1 calc R U . . .
H26B H -0.731205 -0.565830 0.782703 0.051 Uiso 1 1 calc R U . . .
C27 C -0.7837(3) -0.57974(15) 0.9346(7) 0.0494(19) Uani 1 1 d . . . . .
H27A H -0.760916 -0.598435 0.976398 0.074 Uiso 1 1 calc R U . . .
H27B H -0.800394 -0.568989 1.016531 0.074 Uiso 1 1 calc R U . . .
H27C H -0.812555 -0.587984 0.856772 0.074 Uiso 1 1 calc R U . . .
C28 C -0.97263(19) -0.44291(11) 0.8582(5) 0.0245(13) Uani 1 1 d . . . . .
C29 C -0.9246(2) -0.45127(13) 0.9449(5) 0.0317(15) Uani 1 1 d . . . . .
H29A H -0.902751 -0.434203 0.996466 0.038 Uiso 1 1 calc R U . . .
C30 C -0.9067(2) -0.48429(13) 0.9596(6) 0.0352(15) Uani 1 1 d . . . . .
H30A H -0.873294 -0.489594 1.021186 0.042 Uiso 1 1 calc R U . . .
C31 C -0.9376(2) -0.50873(13) 0.8851(6) 0.0375(16) Uani 1 1 d . . . . .
H31A H -0.924815 -0.531076 0.892024 0.045 Uiso 1 1 calc R U . . .
C32 C -0.9884(2) -0.50162(12) 0.7975(6) 0.0316(15) Uani 1 1 d . . . . .
C33 C -1.0201(2) -0.52777(13) 0.7239(6) 0.0436(17) Uani 1 1 d . . . . .
H33A H -1.006716 -0.549968 0.734458 0.052 Uiso 1 1 calc R U . . .
C34 C -1.0692(2) -0.52191(14) 0.6384(6) 0.0437(17) Uani 1 1 d . . . . .
H34A H -1.089661 -0.539714 0.588294 0.052 Uiso 1 1 calc R U . . .
C35 C -1.0889(2) -0.48934(13) 0.6254(6) 0.0381(16) Uani 1 1 d . . . . .
H35A H -1.123131 -0.485478 0.564753 0.046 Uiso 1 1 calc R U . . .
C36 C -1.0615(2) -0.46243(12) 0.6960(5) 0.0289(14) Uani 1 1 d . . . . .
C37 C -1.0087(2) -0.46752(12) 0.7838(5) 0.0274(14) Uani 1 1 d . . . . .
C38 C -1.0911(2) -0.42970(12) 0.6777(5) 0.0273(14) Uani 1 1 d . . . . .
C39 C -1.10663(19) -0.41302(12) 0.8028(6) 0.0281(14) Uani 1 1 d . . . . .
H39A H -1.096776 -0.421921 0.902040 0.034 Uiso 1 1 calc R U . . .
C40 C -1.1363(2) -0.38352(12) 0.7847(5) 0.0286(14) Uani 1 1 d . . . . .
H40A H -1.146966 -0.372528 0.871118 0.034 Uiso 1 1 calc R U . . .
C41 C -1.1504(2) -0.37019(12) 0.6414(5) 0.0291(14) Uani 1 1 d . . . . .
C42 C -1.1357(2) -0.38671(13) 0.5143(6) 0.0343(15) Uani 1 1 d . . . . .
H42A H -1.145243 -0.377589 0.415338 0.041 Uiso 1 1 calc R U . . .
C43 C -1.1070(2) -0.41671(13) 0.5333(6) 0.0335(15) Uani 1 1 d . . . . .
H43A H -1.098270 -0.428393 0.446444 0.040 Uiso 1 1 calc R U . . .
C44 C -1.1971(2) -0.32294(13) 0.7301(5) 0.0318(15) Uani 1 1 d . . . . .
H44A H -1.167517 -0.319846 0.816008 0.038 Uiso 1 1 calc R U . . .
H44B H -1.227152 -0.335655 0.767076 0.038 Uiso 1 1 calc R U . . .
C45 C -1.2178(2) -0.28960(13) 0.6688(6) 0.0412(17) Uani 1 1 d . . . . .
H45A H -1.245036 -0.293218 0.577675 0.049 Uiso 1 1 calc R U . . .
H45B H -1.186844 -0.276930 0.636414 0.049 Uiso 1 1 calc R U . . .
C46 C -1.2437(2) -0.26909(14) 0.7827(6) 0.0419(17) Uani 1 1 d . . . . .
H46A H -1.218180 -0.268037 0.878832 0.050 Uiso 1 1 calc R U . . .
H46B H -1.277416 -0.280427 0.804746 0.050 Uiso 1 1 calc R U . . .
C47 C -1.2581(2) -0.23355(13) 0.7291(6) 0.0383(16) Uani 1 1 d . . . . .
H47A H -1.278376 -0.234555 0.624898 0.046 Uiso 1 1 calc R U . . .
H47B H -1.282979 -0.223792 0.796358 0.046 Uiso 1 1 calc R U . . .
C48 C -1.2096(2) -0.21070(14) 0.7276(6) 0.0394(16) Uani 1 1 d . . . . .
H48A H -1.183553 -0.221206 0.666186 0.047 Uiso 1 1 calc R U . . .
H48B H -1.190897 -0.208434 0.833079 0.047 Uiso 1 1 calc R U . . .
C49 C -1.2239(3) -0.17559(14) 0.6634(7) 0.0486(19) Uani 1 1 d . . . . .
H49A H -1.189718 -0.162585 0.663815 0.058 Uiso 1 1 calc R U . . .
H49B H -1.241340 -0.177557 0.556527 0.058 Uiso 1 1 calc R U . . .
C50 C -1.2621(3) -0.15709(14) 0.7552(7) 0.0477(19) Uani 1 1 d . . . . .
H50A H -1.270123 -0.134980 0.710736 0.072 Uiso 1 1 calc R U . . .
H50B H -1.296320 -0.169660 0.753401 0.072 Uiso 1 1 calc R U . . .
H50C H -1.244712 -0.154691 0.860661 0.072 Uiso 1 1 calc R U . . .
C61 C -0.50206(19) -0.64382(12) 0.2750(5) 0.0233(9) Uani 1 1 d . U . . .
C62 C -0.51655(18) -0.60840(12) 0.2731(4) 0.0220(9) Uani 1 1 d . U . . .
C63 C -0.4854(2) -0.66178(13) 0.4223(5) 0.0352(14) Uani 1 1 d . U . . .
H63A H -0.488155 -0.646605 0.507598 0.053 Uiso 1 1 calc R U . . .
H63B H -0.509594 -0.680935 0.429294 0.053 Uiso 1 1 calc R U . . .
H63C H -0.447527 -0.669540 0.426191 0.053 Uiso 1 1 calc R U . . .
C64 C -0.5314(2) -0.59341(13) 0.4247(5) 0.0338(13) Uani 1 1 d . U . . .
H64A H -0.529197 -0.610877 0.502557 0.051 Uiso 1 1 calc R U . . .
H64B H -0.505614 -0.575510 0.458909 0.051 Uiso 1 1 calc R U . . .
H64C H -0.568664 -0.584422 0.407821 0.051 Uiso 1 1 calc R U . . .
C65 C -0.4888(2) -0.69184(11) 0.1253(5) 0.0234(13) Uani 1 1 d . . . . .
C66 C -0.4423(2) -0.69641(13) 0.0604(5) 0.0309(14) Uani 1 1 d . . . . .
H66A H -0.424552 -0.677657 0.023632 0.037 Uiso 1 1 calc R U . . .
C67 C -0.4202(2) -0.72825(14) 0.0467(6) 0.0388(16) Uani 1 1 d . . . . .
H67A H -0.388216 -0.731143 -0.000931 0.047 Uiso 1 1 calc R U . . .
C68 C -0.4451(2) -0.75494(13) 0.1021(6) 0.0346(16) Uani 1 1 d . . . . .
H68A H -0.428722 -0.776334 0.099644 0.042 Uiso 1 1 calc R U . . .
C69 C -0.4945(2) -0.75144(12) 0.1630(5) 0.0299(14) Uani 1 1 d . . . . .
C70 C -0.5190(2) -0.78033(12) 0.2189(5) 0.0349(16) Uani 1 1 d . . . . .
H70A H -0.501496 -0.801351 0.214707 0.042 Uiso 1 1 calc R U . . .
C71 C -0.5667(2) -0.77819(13) 0.2779(6) 0.0380(16) Uani 1 1 d . . . . .
H71A H -0.582960 -0.797623 0.313657 0.046 Uiso 1 1 calc R U . . .
C72 C -0.5919(2) -0.74718(13) 0.2859(6) 0.0343(15) Uani 1 1 d . . . . .
H72A H -0.625357 -0.746136 0.328192 0.041 Uiso 1 1 calc R U . . .
C73 C -0.5706(2) -0.71779(12) 0.2352(5) 0.0280(14) Uani 1 1 d . . . . .
C74 C -0.5192(2) -0.71939(12) 0.1758(5) 0.0242(13) Uani 1 1 d . . . . .
C75 C -0.6045(2) -0.68738(12) 0.2477(5) 0.0272(14) Uani 1 1 d . . . . .
C76 C -0.62305(19) -0.66783(12) 0.1224(5) 0.0279(14) Uani 1 1 d . . . . .
H76A H -0.613365 -0.673545 0.025393 0.033 Uiso 1 1 calc R U . . .
C77 C -0.65549(19) -0.64013(12) 0.1363(5) 0.0275(14) Uani 1 1 d . . . . .
H77A H -0.667505 -0.626973 0.049056 0.033 Uiso 1 1 calc R U . . .
C78 C -0.67051(19) -0.63147(12) 0.2756(5) 0.0276(14) Uani 1 1 d . . . . .
C79 C -0.6531(2) -0.65055(13) 0.4047(5) 0.0320(15) Uani 1 1 d . . . . .
H79A H -0.662988 -0.644712 0.501316 0.038 Uiso 1 1 calc R U . . .
C80 C -0.6207(2) -0.67835(13) 0.3878(5) 0.0296(14) Uani 1 1 d . . . . .
H80A H -0.609136 -0.691735 0.474620 0.035 Uiso 1 1 calc R U . . .
C81 C -0.7159(2) -0.59176(13) 0.4187(5) 0.0338(15) Uani 1 1 d . . . . .
H81A H -0.682487 -0.587114 0.490467 0.041 Uiso 1 1 calc R U . . .
H81B H -0.737874 -0.608738 0.464679 0.041 Uiso 1 1 calc R U . . .
C82 C -0.7488(2) -0.56030(13) 0.3852(6) 0.0348(15) Uani 1 1 d . . . . .
H82A H -0.781316 -0.565450 0.310602 0.042 Uiso 1 1 calc R U . . .
H82B H -0.762037 -0.552604 0.480055 0.042 Uiso 1 1 calc R U . . .
C83 C -0.7170(2) -0.53223(13) 0.3226(6) 0.0355(16) Uani 1 1 d . . . . .
H83A H -0.687902 -0.524760 0.403286 0.043 Uiso 1 1 calc R U . . .
H83B H -0.699032 -0.540972 0.237267 0.043 Uiso 1 1 calc R U . . .
C84 C -0.7515(2) -0.50265(13) 0.2671(6) 0.0355(15) Uani 1 1 d . . . . .
H84A H -0.769050 -0.493673 0.352861 0.043 Uiso 1 1 calc R U . . .
H84B H -0.780993 -0.510166 0.187534 0.043 Uiso 1 1 calc R U . . .
C85 C -0.7195(2) -0.47474(14) 0.2021(7) 0.0424(17) Uani 1 1 d . . . . .
H85A H -0.691342 -0.466702 0.284168 0.051 Uiso 1 1 calc R U . . .
H85B H -0.700050 -0.484367 0.121539 0.051 Uiso 1 1 calc R U . . .
C86 C -0.7515(2) -0.44522(14) 0.1365(6) 0.0414(17) Uani 1 1 d . . . . .
H86A H -0.769157 -0.434273 0.217564 0.050 Uiso 1 1 calc R U . . .
H86B H -0.780791 -0.452868 0.056636 0.050 Uiso 1 1 calc R U . . .
C87 C -0.7157(3) -0.42015(15) 0.0684(7) 0.0499(19) Uani 1 1 d . . . . .
H87A H -0.738140 -0.401280 0.026837 0.075 Uiso 1 1 calc R U . . .
H87B H -0.687105 -0.412178 0.147601 0.075 Uiso 1 1 calc R U . . .
H87C H -0.698735 -0.430767 -0.013276 0.075 Uiso 1 1 calc R U . . .
C88 C -0.5275(2) -0.55712(12) 0.1415(5) 0.0257(13) Uani 1 1 d . . . . .
C89 C -0.5756(2) -0.54900(13) 0.0549(6) 0.0327(15) Uani 1 1 d . . . . .
H89A H -0.597491 -0.566154 0.004360 0.039 Uiso 1 1 calc R U . . .
C90 C -0.5934(2) -0.51565(14) 0.0390(6) 0.0411(17) Uani 1 1 d . . . . .
H90A H -0.626416 -0.510194 -0.024127 0.049 Uiso 1 1 calc R U . . .
C91 C -0.5622(2) -0.49127(13) 0.1163(6) 0.0352(15) Uani 1 1 d . . . . .
H91A H -0.575007 -0.468912 0.111363 0.042 Uiso 1 1 calc R U . . .
C92 C -0.5118(2) -0.49875(12) 0.2024(5) 0.0297(14) Uani 1 1 d . . . . .
C93 C -0.4803(2) -0.47237(13) 0.2772(6) 0.0389(16) Uani 1 1 d . . . . .
H93A H -0.494356 -0.450305 0.269904 0.047 Uiso 1 1 calc R U . . .
C94 C -0.4311(2) -0.47806(14) 0.3580(7) 0.0450(18) Uani 1 1 d . . . . .
H94A H -0.409981 -0.460095 0.404422 0.054 Uiso 1 1 calc R U . . .
C95 C -0.4112(2) -0.51072(13) 0.3731(6) 0.0392(17) Uani 1 1 d . . . . .
H95A H -0.377149 -0.514488 0.434539 0.047 Uiso 1 1 calc R U . . .
C96 C -0.4385(2) -0.53762(12) 0.3034(5) 0.0262(13) Uani 1 1 d . . . . .
C97 C -0.49121(19) -0.53229(11) 0.2174(5) 0.0244(13) Uani 1 1 d . . . . .
C98 C -0.40905(19) -0.57030(12) 0.3226(5) 0.0252(13) Uani 1 1 d . . . . .
C99 C -0.39303(19) -0.58701(12) 0.1976(5) 0.0238(13) Uani 1 1 d . . . . .
H99A H -0.402445 -0.577848 0.098736 0.029 Uiso 1 1 calc R U . . .
C100 C -0.36369(18) -0.61669(11) 0.2135(5) 0.0226(12) Uani 1 1 d . . . . .
H10B H -0.353205 -0.627759 0.127077 0.027 Uiso 1 1 calc R U . . .
C101 C -0.3499(2) -0.62990(12) 0.3606(5) 0.0290(14) Uani 1 1 d . . . . .
C102 C -0.3642(2) -0.61311(13) 0.4834(5) 0.0304(14) Uani 1 1 d . . . . .
H10C H -0.354124 -0.621864 0.582782 0.036 Uiso 1 1 calc R U . . .
C103 C -0.3933(2) -0.58350(12) 0.4653(5) 0.0270(14) Uani 1 1 d . . . . .
H10D H -0.402526 -0.572137 0.552528 0.032 Uiso 1 1 calc R U . . .
C104 C -0.3026(2) -0.67695(12) 0.2678(6) 0.0335(15) Uani 1 1 d . . . . .
H10E H -0.272560 -0.664191 0.231160 0.040 Uiso 1 1 calc R U . . .
H10F H -0.332050 -0.680315 0.181631 0.040 Uiso 1 1 calc R U . . .
C105 C -0.2818(2) -0.71039(13) 0.3343(6) 0.0399(17) Uani 1 1 d . . . . .
H10G H -0.254036 -0.706490 0.424109 0.048 Uiso 1 1 calc R U . . .
H10H H -0.312502 -0.722935 0.368435 0.048 Uiso 1 1 calc R U . . .
C106 C -0.2564(2) -0.73100(13) 0.2165(6) 0.0371(16) Uani 1 1 d . . . . .
H10I H -0.222809 -0.719645 0.192969 0.045 Uiso 1 1 calc R U . . .
H10J H -0.282407 -0.731951 0.121386 0.045 Uiso 1 1 calc R U . . .
C107 C -0.2418(2) -0.76641(13) 0.2688(6) 0.0383(16) Uani 1 1 d . . . . .
H10K H -0.217879 -0.776221 0.199031 0.046 Uiso 1 1 calc R U . . .
H10L H -0.220323 -0.765395 0.371462 0.046 Uiso 1 1 calc R U . . .
C108 C -0.2904(2) -0.78958(13) 0.2754(7) 0.0410(17) Uani 1 1 d . . . . .
H10M H -0.310672 -0.791645 0.171556 0.049 Uiso 1 1 calc R U . . .
H10N H -0.315370 -0.779197 0.340605 0.049 Uiso 1 1 calc R U . . .
C109 C -0.2756(3) -0.82443(14) 0.3361(6) 0.0465(18) Uani 1 1 d . . . . .
H10O H -0.257614 -0.822640 0.442567 0.056 Uiso 1 1 calc R U . . .
H10P H -0.309565 -0.837540 0.336638 0.056 Uiso 1 1 calc R U . . .
C110 C -0.2380(3) -0.84270(14) 0.2433(6) 0.0472(19) Uani 1 1 d . . . . .
H11B H -0.229849 -0.864839 0.287165 0.071 Uiso 1 1 calc R U . . .
H11C H -0.255866 -0.845018 0.138186 0.071 Uiso 1 1 calc R U . . .
H11D H -0.203893 -0.830111 0.244159 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3574(12) . ?
Br2 Ni1 2.3562(11) . ?
Br3 Ni2 2.3529(11) . ?
Br4 Ni2 2.3567(10) . ?
Ni1 N2 1.995(4) . ?
Ni1 N1 2.026(4) . ?
Ni2 N3 2.022(4) . ?
Ni2 N4 2.028(4) . ?
O1 C18 1.357(6) . ?
O1 C21 1.445(6) . ?
O2 C41 1.373(6) . ?
O2 C44 1.424(6) . ?
O3 C78 1.373(6) . ?
O3 C81 1.418(6) . ?
O4 C101 1.367(6) . ?
O4 C104 1.443(6) . ?
N1 C1 1.278(6) . ?
N1 C5 1.440(6) . ?
N2 C2 1.368(6) . ?
N2 C28 1.451(6) . ?
N3 C61 1.278(6) . ?
N3 C65 1.454(6) . ?
N4 C62 1.221(5) . ?
N4 C88 1.452(6) . ?
C1 C2 1.488(7) . ?
C1 C3 1.488(6) . ?
C2 C4 1.421(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.381(7) . ?
C5 C14 1.437(7) . ?
C6 C7 1.400(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.348(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.420(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.416(7) . ?
C9 C14 1.446(7) . ?
C10 C11 1.354(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.443(7) . ?
C13 C15 1.502(7) . ?
C15 C16 1.370(7) . ?
C15 C20 1.401(7) . ?
C16 C17 1.365(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(7) . ?
C19 C20 1.385(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.505(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.510(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.516(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.365(7) . ?
C28 C37 1.430(6) . ?
C29 C30 1.397(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.359(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.411(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.414(7) . ?
C32 C37 1.457(7) . ?
C33 C34 1.361(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.394(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.379(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.439(7) . ?
C36 C38 1.501(7) . ?
C38 C43 1.389(7) . ?
C38 C39 1.390(7) . ?
C39 C40 1.390(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(7) . ?
C42 C43 1.395(7) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.507(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.508(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.542(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C61 C62 1.465(7) . ?
C61 C63 1.499(6) . ?
C62 C64 1.558(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.360(7) . ?
C65 C74 1.440(7) . ?
C66 C67 1.401(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.357(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.402(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.426(7) . ?
C69 C74 1.435(7) . ?
C70 C71 1.352(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.397(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.389(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.436(7) . ?
C73 C75 1.490(7) . ?
C75 C76 1.386(6) . ?
C75 C80 1.401(7) . ?
C76 C77 1.384(7) . ?
C76 H76A 0.9500 . ?
C77 C78 1.379(7) . ?
C77 H77A 0.9500 . ?
C78 C79 1.396(7) . ?
C79 C80 1.391(7) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.509(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.518(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.504(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.526(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.497(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.515(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.363(7) . ?
C88 C97 1.444(6) . ?
C89 C90 1.410(8) . ?
C89 H89A 0.9500 . ?
C90 C91 1.370(7) . ?
C90 H90A 0.9500 . ?
C91 C92 1.401(7) . ?
C91 H91A 0.9500 . ?
C92 C93 1.424(7) . ?
C92 C97 1.439(7) . ?
C93 C94 1.344(8) . ?
C93 H93A 0.9500 . ?
C94 C95 1.399(8) . ?
C94 H94A 0.9500 . ?
C95 C96 1.374(7) . ?
C95 H95A 0.9500 . ?
C96 C97 1.433(6) . ?
C96 C98 1.497(7) . ?
C98 C103 1.378(6) . ?
C98 C99 1.395(7) . ?
C99 C100 1.391(6) . ?
C99 H99A 0.9500 . ?
C100 C101 1.406(6) . ?
C100 H10B 0.9500 . ?
C101 C102 1.365(7) . ?
C102 C103 1.386(7) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 C105 1.527(7) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 C106 1.529(8) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C106 C107 1.523(7) . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C107 C108 1.524(8) . ?
C107 H10K 0.9900 . ?
C107 H10L 0.9900 . ?
C108 C109 1.525(8) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C109 C110 1.507(9) . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 80.94(15) . . ?
N2 Ni1 Br2 112.68(11) . . ?
N1 Ni1 Br2 118.96(11) . . ?
N2 Ni1 Br1 122.79(12) . . ?
N1 Ni1 Br1 116.88(12) . . ?
Br2 Ni1 Br1 104.36(4) . . ?
N3 Ni2 N4 80.25(15) . . ?
N3 Ni2 Br3 116.68(12) . . ?
N4 Ni2 Br3 123.10(12) . . ?
N3 Ni2 Br4 118.63(11) . . ?
N4 Ni2 Br4 113.22(11) . . ?
Br3 Ni2 Br4 104.57(3) . . ?
C18 O1 C21 118.4(4) . . ?
C41 O2 C44 118.5(4) . . ?
C78 O3 C81 118.8(4) . . ?
C101 O4 C104 118.8(4) . . ?
C1 N1 C5 120.7(4) . . ?
C1 N1 Ni1 113.6(3) . . ?
C5 N1 Ni1 124.9(3) . . ?
C2 N2 C28 119.1(4) . . ?
C2 N2 Ni1 114.6(3) . . ?
C28 N2 Ni1 125.6(3) . . ?
C61 N3 C65 121.5(4) . . ?
C61 N3 Ni2 112.4(3) . . ?
C65 N3 Ni2 124.9(3) . . ?
C62 N4 C88 124.0(4) . . ?
C62 N4 Ni2 111.9(3) . . ?
C88 N4 Ni2 123.3(3) . . ?
N1 C1 C2 118.0(4) . . ?
N1 C1 C3 126.0(4) . . ?
C2 C1 C3 115.9(4) . . ?
N2 C2 C4 124.1(4) . . ?
N2 C2 C1 111.6(4) . . ?
C4 C2 C1 124.1(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 113.7(4) . . ?
C6 C5 C14 121.2(4) . . ?
N1 C5 C14 125.1(4) . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 C14 120.4(5) . . ?
C10 C9 C14 120.1(5) . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C13 C12 C11 123.5(5) . . ?
C13 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C15 116.4(5) . . ?
C14 C13 C15 124.7(4) . . ?
C5 C14 C13 127.3(4) . . ?
C5 C14 C9 115.5(4) . . ?
C13 C14 C9 117.2(4) . . ?
C16 C15 C20 117.2(5) . . ?
C16 C15 C13 124.1(4) . . ?
C20 C15 C13 118.6(4) . . ?
C17 C16 C15 122.7(5) . . ?
C17 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
O1 C18 C19 125.0(4) . . ?
O1 C18 C17 116.4(4) . . ?
C19 C18 C17 118.6(5) . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
O1 C21 C22 106.2(4) . . ?
O1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 113.7(4) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.3(5) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.4(5) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 116.3(5) . . ?
C24 C25 H25A 121.8 . . ?
C26 C25 H25A 121.8 . . ?
C25 C26 C27 112.6(5) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C37 122.0(4) . . ?
C29 C28 N2 115.2(4) . . ?
C37 C28 N2 122.8(4) . . ?
C28 C29 C30 121.7(5) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 C37 119.7(4) . . ?
C31 C32 C37 120.4(4) . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
C36 C35 C34 123.5(5) . . ?
C36 C35 H35A 118.3 . . ?
C34 C35 H35A 118.3 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 C38 115.7(4) . . ?
C37 C36 C38 125.1(4) . . ?
C28 C37 C36 127.8(4) . . ?
C28 C37 C32 115.1(4) . . ?
C36 C37 C32 117.0(4) . . ?
C43 C38 C39 118.7(4) . . ?
C43 C38 C36 120.1(4) . . ?
C39 C38 C36 121.1(4) . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
O2 C41 C40 125.7(4) . . ?
O2 C41 C42 114.4(4) . . ?
C40 C41 C42 119.9(5) . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C38 C43 C42 120.8(5) . . ?
C38 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
O2 C44 C45 107.6(4) . . ?
O2 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
O2 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C44 C45 C46 113.4(5) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 113.8(5) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.7(5) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 114.6(5) . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C48 112.1(5) . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C61 C62 114.6(4) . . ?
N3 C61 C63 124.4(4) . . ?
C62 C61 C63 121.0(4) . . ?
N4 C62 C61 119.0(4) . . ?
N4 C62 C64 124.3(4) . . ?
C61 C62 C64 116.7(4) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C74 122.0(4) . . ?
C66 C65 N3 113.6(4) . . ?
C74 C65 N3 124.3(4) . . ?
C65 C66 C67 121.2(5) . . ?
C65 C66 H66A 119.4 . . ?
C67 C66 H66A 119.4 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67A 120.4 . . ?
C66 C67 H67A 120.4 . . ?
C67 C68 C69 121.1(5) . . ?
C67 C68 H68A 119.5 . . ?
C69 C68 H68A 119.5 . . ?
C68 C69 C70 118.8(5) . . ?
C68 C69 C74 121.4(5) . . ?
C70 C69 C74 119.8(5) . . ?
C71 C70 C69 120.9(5) . . ?
C71 C70 H70A 119.6 . . ?
C69 C70 H70A 119.6 . . ?
C70 C71 C72 119.5(5) . . ?
C70 C71 H71A 120.3 . . ?
C72 C71 H71A 120.3 . . ?
C71 C72 C73 123.4(5) . . ?
C71 C72 H72A 118.3 . . ?
C73 C72 H72A 118.3 . . ?
C72 C73 C74 118.0(5) . . ?
C72 C73 C75 115.6(5) . . ?
C74 C73 C75 126.4(4) . . ?
C69 C74 C73 118.3(4) . . ?
C69 C74 C65 114.8(4) . . ?
C73 C74 C65 126.9(4) . . ?
C76 C75 C80 117.4(4) . . ?
C76 C75 C73 122.2(4) . . ?
C80 C75 C73 120.3(4) . . ?
C77 C76 C75 121.1(4) . . ?
C77 C76 H76A 119.4 . . ?
C75 C76 H76A 119.4 . . ?
C76 C77 C78 120.5(4) . . ?
C76 C77 H77A 119.7 . . ?
C78 C77 H77A 119.7 . . ?
O3 C78 C77 115.9(4) . . ?
O3 C78 C79 123.7(4) . . ?
C77 C78 C79 120.3(5) . . ?
C78 C79 C80 118.1(5) . . ?
C78 C79 H79A 121.0 . . ?
C80 C79 H79A 121.0 . . ?
C79 C80 C75 122.5(4) . . ?
C79 C80 H80A 118.7 . . ?
C75 C80 H80A 118.7 . . ?
O3 C81 C82 106.6(4) . . ?
O3 C81 H81A 110.4 . . ?
C82 C81 H81A 110.4 . . ?
O3 C81 H81B 110.4 . . ?
C82 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
C83 C82 C81 113.8(4) . . ?
C83 C82 H82A 108.8 . . ?
C81 C82 H82A 108.8 . . ?
C83 C82 H82B 108.8 . . ?
C81 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C84 C83 C82 114.1(4) . . ?
C84 C83 H83A 108.7 . . ?
C82 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
C82 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 C85 113.9(5) . . ?
C83 C84 H84A 108.8 . . ?
C85 C84 H84A 108.8 . . ?
C83 C84 H84B 108.8 . . ?
C85 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C86 C85 C84 117.1(5) . . ?
C86 C85 H85A 108.0 . . ?
C84 C85 H85A 108.0 . . ?
C86 C85 H85B 108.0 . . ?
C84 C85 H85B 108.0 . . ?
H85A C85 H85B 107.3 . . ?
C85 C86 C87 112.0(5) . . ?
C85 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C97 122.4(4) . . ?
C89 C88 N4 115.5(4) . . ?
C97 C88 N4 122.1(4) . . ?
C88 C89 C90 121.3(5) . . ?
C88 C89 H89A 119.3 . . ?
C90 C89 H89A 119.3 . . ?
C91 C90 C89 118.8(5) . . ?
C91 C90 H90A 120.6 . . ?
C89 C90 H90A 120.6 . . ?
C90 C91 C92 121.1(5) . . ?
C90 C91 H91A 119.4 . . ?
C92 C91 H91A 119.4 . . ?
C91 C92 C93 119.0(5) . . ?
C91 C92 C97 121.8(4) . . ?
C93 C92 C97 119.2(4) . . ?
C94 C93 C92 121.4(5) . . ?
C94 C93 H93A 119.3 . . ?
C92 C93 H93A 119.3 . . ?
C93 C94 C95 119.3(5) . . ?
C93 C94 H94A 120.3 . . ?
C95 C94 H94A 120.3 . . ?
C96 C95 C94 123.3(5) . . ?
C96 C95 H95A 118.4 . . ?
C94 C95 H95A 118.4 . . ?
C95 C96 C97 118.5(4) . . ?
C95 C96 C98 115.9(4) . . ?
C97 C96 C98 125.7(4) . . ?
C96 C97 C92 118.3(4) . . ?
C96 C97 C88 127.3(4) . . ?
C92 C97 C88 114.4(4) . . ?
C103 C98 C99 117.9(4) . . ?
C103 C98 C96 120.9(4) . . ?
C99 C98 C96 121.0(4) . . ?
C98 C99 C100 122.0(4) . . ?
C98 C99 H99A 119.0 . . ?
C100 C99 H99A 119.0 . . ?
C99 C100 C101 118.4(4) . . ?
C99 C100 H10B 120.8 . . ?
C101 C100 H10B 120.8 . . ?
O4 C101 C102 116.2(4) . . ?
O4 C101 C100 124.1(4) . . ?
C102 C101 C100 119.7(4) . . ?
C101 C102 C103 121.0(4) . . ?
C101 C102 H10C 119.5 . . ?
C103 C102 H10C 119.5 . . ?
C102 C103 C98 120.9(4) . . ?
C102 C103 H10D 119.5 . . ?
C98 C103 H10D 119.5 . . ?
O4 C104 C105 105.6(4) . . ?
O4 C104 H10E 110.6 . . ?
C105 C104 H10E 110.6 . . ?
O4 C104 H10F 110.6 . . ?
C105 C104 H10F 110.6 . . ?
H10E C104 H10F 108.8 . . ?
C106 C105 C104 111.1(4) . . ?
C106 C105 H10G 109.4 . . ?
C104 C105 H10G 109.4 . . ?
C106 C105 H10H 109.4 . . ?
C104 C105 H10H 109.4 . . ?
H10G C105 H10H 108.0 . . ?
C105 C106 C107 113.5(4) . . ?
C105 C106 H10I 108.9 . . ?
C107 C106 H10I 108.9 . . ?
C105 C106 H10J 108.9 . . ?
C107 C106 H10J 108.9 . . ?
H10I C106 H10J 107.7 . . ?
C108 C107 C106 115.2(4) . . ?
C108 C107 H10K 108.5 . . ?
C106 C107 H10K 108.5 . . ?
C108 C107 H10L 108.5 . . ?
C106 C107 H10L 108.5 . . ?
H10K C107 H10L 107.5 . . ?
C107 C108 C109 114.8(5) . . ?
C107 C108 H10M 108.6 . . ?
C109 C108 H10M 108.6 . . ?
C107 C108 H10N 108.6 . . ?
C109 C108 H10N 108.6 . . ?
H10M C108 H10N 107.5 . . ?
C110 C109 C108 112.9(5) . . ?
C110 C109 H10O 109.0 . . ?
C108 C109 H10O 109.0 . . ?
C110 C109 H10P 109.0 . . ?
C108 C109 H10P 109.0 . . ?
H10O C109 H10P 107.8 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 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
C5 N1 C1 C2 -179.4(4) . . . . ?
Ni1 N1 C1 C2 -9.7(5) . . . . ?
C5 N1 C1 C3 -4.1(7) . . . . ?
Ni1 N1 C1 C3 165.6(4) . . . . ?
C28 N2 C2 C4 -6.1(7) . . . . ?
Ni1 N2 C2 C4 165.1(4) . . . . ?
C28 N2 C2 C1 178.9(4) . . . . ?
Ni1 N2 C2 C1 -9.9(5) . . . . ?
N1 C1 C2 N2 13.2(6) . . . . ?
C3 C1 C2 N2 -162.5(4) . . . . ?
N1 C1 C2 C4 -161.8(5) . . . . ?
C3 C1 C2 C4 22.4(7) . . . . ?
C1 N1 C5 C6 116.9(5) . . . . ?
Ni1 N1 C5 C6 -51.6(5) . . . . ?
C1 N1 C5 C14 -63.1(6) . . . . ?
Ni1 N1 C5 C14 128.4(4) . . . . ?
N1 C5 C6 C7 -173.5(4) . . . . ?
C14 C5 C6 C7 6.5(7) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C6 C7 C8 C9 -1.7(8) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C7 C8 C9 C14 0.1(7) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C14 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C11 C12 C13 C15 -176.5(4) . . . . ?
C6 C5 C14 C13 174.7(4) . . . . ?
N1 C5 C14 C13 -5.2(7) . . . . ?
C6 C5 C14 C9 -7.6(6) . . . . ?
N1 C5 C14 C9 172.4(4) . . . . ?
C12 C13 C14 C5 175.9(4) . . . . ?
C15 C13 C14 C5 -7.8(7) . . . . ?
C12 C13 C14 C9 -1.7(6) . . . . ?
C15 C13 C14 C9 174.6(4) . . . . ?
C8 C9 C14 C5 4.4(6) . . . . ?
C10 C9 C14 C5 -176.3(4) . . . . ?
C8 C9 C14 C13 -177.7(4) . . . . ?
C10 C9 C14 C13 1.6(6) . . . . ?
C12 C13 C15 C16 121.2(5) . . . . ?
C14 C13 C15 C16 -55.2(7) . . . . ?
C12 C13 C15 C20 -55.7(6) . . . . ?
C14 C13 C15 C20 127.9(5) . . . . ?
C20 C15 C16 C17 -1.3(7) . . . . ?
C13 C15 C16 C17 -178.3(5) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C21 O1 C18 C19 -5.5(7) . . . . ?
C21 O1 C18 C17 176.0(4) . . . . ?
C16 C17 C18 O1 -179.6(4) . . . . ?
C16 C17 C18 C19 1.7(7) . . . . ?
O1 C18 C19 C20 -179.7(5) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C18 C19 C20 C15 -0.7(8) . . . . ?
C16 C15 C20 C19 1.9(7) . . . . ?
C13 C15 C20 C19 179.0(5) . . . . ?
C18 O1 C21 C22 -177.6(4) . . . . ?
O1 C21 C22 C23 64.0(5) . . . . ?
C21 C22 C23 C24 -171.0(4) . . . . ?
C22 C23 C24 C25 179.9(4) . . . . ?
C23 C24 C25 C26 -176.9(5) . . . . ?
C24 C25 C26 C27 175.5(5) . . . . ?
C2 N2 C28 C29 112.0(5) . . . . ?
Ni1 N2 C28 C29 -58.2(6) . . . . ?
C2 N2 C28 C37 -68.2(6) . . . . ?
Ni1 N2 C28 C37 121.6(4) . . . . ?
C37 C28 C29 C30 3.1(8) . . . . ?
N2 C28 C29 C30 -177.1(5) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C29 C30 C31 C32 -2.3(8) . . . . ?
C30 C31 C32 C33 -178.7(5) . . . . ?
C30 C31 C32 C37 0.6(8) . . . . ?
C31 C32 C33 C34 -179.9(6) . . . . ?
C37 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 C35 -1.1(9) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C37 2.3(8) . . . . ?
C34 C35 C36 C38 -175.8(5) . . . . ?
C29 C28 C37 C36 176.6(5) . . . . ?
N2 C28 C37 C36 -3.2(8) . . . . ?
C29 C28 C37 C32 -4.6(7) . . . . ?
N2 C28 C37 C32 175.7(4) . . . . ?
C35 C36 C37 C28 176.4(5) . . . . ?
C38 C36 C37 C28 -5.7(8) . . . . ?
C35 C36 C37 C32 -2.5(7) . . . . ?
C38 C36 C37 C32 175.5(5) . . . . ?
C33 C32 C37 C28 -178.0(5) . . . . ?
C31 C32 C37 C28 2.8(7) . . . . ?
C33 C32 C37 C36 1.0(7) . . . . ?
C31 C32 C37 C36 -178.3(5) . . . . ?
C35 C36 C38 C43 -58.9(7) . . . . ?
C37 C36 C38 C43 123.1(5) . . . . ?
C35 C36 C38 C39 116.5(5) . . . . ?
C37 C36 C38 C39 -61.5(7) . . . . ?
C43 C38 C39 C40 -1.5(7) . . . . ?
C36 C38 C39 C40 -176.9(4) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C44 O2 C41 C40 -6.7(7) . . . . ?
C44 O2 C41 C42 175.5(4) . . . . ?
C39 C40 C41 O2 -176.4(5) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
O2 C41 C42 C43 178.1(4) . . . . ?
C40 C41 C42 C43 0.1(8) . . . . ?
C39 C38 C43 C42 3.0(7) . . . . ?
C36 C38 C43 C42 178.5(5) . . . . ?
C41 C42 C43 C38 -2.4(8) . . . . ?
C41 O2 C44 C45 173.0(4) . . . . ?
O2 C44 C45 C46 176.4(4) . . . . ?
C44 C45 C46 C47 172.6(4) . . . . ?
C45 C46 C47 C48 -72.6(6) . . . . ?
C46 C47 C48 C49 176.1(5) . . . . ?
C47 C48 C49 C50 60.6(6) . . . . ?
C65 N3 C61 C62 179.3(4) . . . . ?
Ni2 N3 C61 C62 10.9(5) . . . . ?
C65 N3 C61 C63 2.2(7) . . . . ?
Ni2 N3 C61 C63 -166.2(4) . . . . ?
C88 N4 C62 C61 -177.8(4) . . . . ?
Ni2 N4 C62 C61 12.4(5) . . . . ?
C88 N4 C62 C64 1.4(7) . . . . ?
Ni2 N4 C62 C64 -168.4(3) . . . . ?
N3 C61 C62 N4 -16.4(6) . . . . ?
C63 C61 C62 N4 160.8(5) . . . . ?
N3 C61 C62 C64 164.3(4) . . . . ?
C63 C61 C62 C64 -18.4(6) . . . . ?
C61 N3 C65 C66 -114.3(5) . . . . ?
Ni2 N3 C65 C66 52.6(5) . . . . ?
C61 N3 C65 C74 63.3(6) . . . . ?
Ni2 N3 C65 C74 -129.8(4) . . . . ?
C74 C65 C66 C67 -3.3(7) . . . . ?
N3 C65 C66 C67 174.3(4) . . . . ?
C65 C66 C67 C68 -1.4(7) . . . . ?
C66 C67 C68 C69 4.5(8) . . . . ?
C67 C68 C69 C70 179.7(5) . . . . ?
C67 C68 C69 C74 -3.1(7) . . . . ?
C68 C69 C70 C71 -179.7(5) . . . . ?
C74 C69 C70 C71 3.1(7) . . . . ?
C69 C70 C71 C72 -0.9(7) . . . . ?
C70 C71 C72 C73 0.3(8) . . . . ?
C71 C72 C73 C74 -1.9(7) . . . . ?
C71 C72 C73 C75 177.7(4) . . . . ?
C68 C69 C74 C73 178.2(4) . . . . ?
C70 C69 C74 C73 -4.6(6) . . . . ?
C68 C69 C74 C65 -1.4(6) . . . . ?
C70 C69 C74 C65 175.8(4) . . . . ?
C72 C73 C74 C69 4.0(6) . . . . ?
C75 C73 C74 C69 -175.6(4) . . . . ?
C72 C73 C74 C65 -176.5(4) . . . . ?
C75 C73 C74 C65 3.9(7) . . . . ?
C66 C65 C74 C69 4.5(6) . . . . ?
N3 C65 C74 C69 -172.8(4) . . . . ?
C66 C65 C74 C73 -175.1(4) . . . . ?
N3 C65 C74 C73 7.6(7) . . . . ?
C72 C73 C75 C76 -122.5(5) . . . . ?
C74 C73 C75 C76 57.1(7) . . . . ?
C72 C73 C75 C80 54.7(6) . . . . ?
C74 C73 C75 C80 -125.7(5) . . . . ?
C80 C75 C76 C77 1.2(7) . . . . ?
C73 C75 C76 C77 178.5(5) . . . . ?
C75 C76 C77 C78 -0.6(7) . . . . ?
C81 O3 C78 C77 -176.1(4) . . . . ?
C81 O3 C78 C79 2.7(7) . . . . ?
C76 C77 C78 O3 179.0(4) . . . . ?
C76 C77 C78 C79 0.1(7) . . . . ?
O3 C78 C79 C80 -179.1(4) . . . . ?
C77 C78 C79 C80 -0.4(7) . . . . ?
C78 C79 C80 C75 1.1(7) . . . . ?
C76 C75 C80 C79 -1.5(7) . . . . ?
C73 C75 C80 C79 -178.8(5) . . . . ?
C78 O3 C81 C82 178.5(4) . . . . ?
O3 C81 C82 C83 -63.4(5) . . . . ?
C81 C82 C83 C84 171.4(4) . . . . ?
C82 C83 C84 C85 -179.1(4) . . . . ?
C83 C84 C85 C86 176.7(5) . . . . ?
C84 C85 C86 C87 -177.0(5) . . . . ?
C62 N4 C88 C89 -109.7(5) . . . . ?
Ni2 N4 C88 C89 59.0(5) . . . . ?
C62 N4 C88 C97 68.7(6) . . . . ?
Ni2 N4 C88 C97 -122.6(4) . . . . ?
C97 C88 C89 C90 -2.1(8) . . . . ?
N4 C88 C89 C90 176.3(5) . . . . ?
C88 C89 C90 C91 -2.0(8) . . . . ?
C89 C90 C91 C92 3.9(8) . . . . ?
C90 C91 C92 C93 178.3(5) . . . . ?
C90 C91 C92 C97 -1.8(8) . . . . ?
C91 C92 C93 C94 -178.3(5) . . . . ?
C97 C92 C93 C94 1.8(8) . . . . ?
C92 C93 C94 C95 -2.1(9) . . . . ?
C93 C94 C95 C96 3.0(9) . . . . ?
C94 C95 C96 C97 -3.4(8) . . . . ?
C94 C95 C96 C98 175.5(5) . . . . ?
C95 C96 C97 C92 2.9(7) . . . . ?
C98 C96 C97 C92 -175.8(4) . . . . ?
C95 C96 C97 C88 -177.1(5) . . . . ?
C98 C96 C97 C88 4.2(8) . . . . ?
C91 C92 C97 C96 178.0(5) . . . . ?
C93 C92 C97 C96 -2.2(7) . . . . ?
C91 C92 C97 C88 -2.1(7) . . . . ?
C93 C92 C97 C88 177.8(5) . . . . ?
C89 C88 C97 C96 -176.0(5) . . . . ?
N4 C88 C97 C96 5.7(7) . . . . ?
C89 C88 C97 C92 4.0(7) . . . . ?
N4 C88 C97 C92 -174.3(4) . . . . ?
C95 C96 C98 C103 59.1(7) . . . . ?
C97 C96 C98 C103 -122.1(5) . . . . ?
C95 C96 C98 C99 -115.9(5) . . . . ?
C97 C96 C98 C99 62.9(7) . . . . ?
C103 C98 C99 C100 2.1(7) . . . . ?
C96 C98 C99 C100 177.3(4) . . . . ?
C98 C99 C100 C101 -0.2(7) . . . . ?
C104 O4 C101 C102 -174.3(4) . . . . ?
C104 O4 C101 C100 7.0(7) . . . . ?
C99 C100 C101 O4 177.0(4) . . . . ?
C99 C100 C101 C102 -1.6(7) . . . . ?
O4 C101 C102 C103 -177.3(4) . . . . ?
C100 C101 C102 C103 1.4(7) . . . . ?
C101 C102 C103 C98 0.6(8) . . . . ?
C99 C98 C103 C102 -2.4(7) . . . . ?
C96 C98 C103 C102 -177.5(5) . . . . ?
C101 O4 C104 C105 -173.5(4) . . . . ?
O4 C104 C105 C106 -177.7(4) . . . . ?
C104 C105 C106 C107 -172.2(4) . . . . ?
C105 C106 C107 C108 71.7(6) . . . . ?
C106 C107 C108 C109 -176.8(5) . . . . ?
C107 C108 C109 C110 -59.0(6) . . . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.090

