# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mj22149_0m
_database_code_depnum_ccdc_archive 'CCDC 2368595'
loop_
_audit_author_name
_audit_author_address
'Yuan Lu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-07-07 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_sum            'C32 H47 Br3 N2 Ni2 O3'
_chemical_formula_weight         864.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1461(2)
_cell_length_b                   9.5974(2)
_cell_length_c                   20.7405(5)
_cell_angle_alpha                97.0810(10)
_cell_angle_beta                 102.6620(10)
_cell_angle_gamma                92.4100(10)
_cell_volume                     1758.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    235.00
_cell_measurement_theta_max      55.004
_cell_measurement_theta_min      4.050
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    8.674
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.5971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19462
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.017
_diffrn_reflns_theta_min         4.048
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6088
_reflns_number_total             6668
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+0.0173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58613(5) -0.07966(4) 0.37616(2) 0.04006(13) Uani 1 1 d . . . . .
Br2 Br 0.72861(4) 0.03910(4) 0.23343(2) 0.04111(13) Uani 1 1 d . . . . .
Br3 Br 0.33522(4) 0.23235(5) 0.11172(2) 0.04720(14) Uani 1 1 d . . . . .
Ni1 Ni 0.57692(5) 0.11782(4) 0.31346(2) 0.02638(13) Uani 1 1 d . . . . .
Ni2 Ni 0.58603(5) 0.23064(4) 0.17905(2) 0.02742(13) Uani 1 1 d . . . . .
O1 O 0.5386(2) 0.2880(2) 0.26907(10) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.3707(3) 0.0359(3) 0.25341(13) 0.0428(6) Uani 1 1 d . . . . .
O3 O 0.6745(3) 0.1705(3) 0.09332(12) 0.0432(6) Uani 1 1 d . . . . .
N1 N 0.7098(3) 0.2646(3) 0.38375(12) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.7015(3) 0.4192(3) 0.20474(13) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.6055(3) 0.4160(3) 0.30375(15) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.7047(4) 0.3927(3) 0.37158(16) 0.0311(7) Uani 1 1 d . . . . .
C3 C 0.7795(5) 0.5140(4) 0.42223(19) 0.0475(9) Uani 1 1 d . . . . .
H3A H 0.779033 0.492065 0.466615 0.071 Uiso 1 1 calc R U . . .
H3B H 0.725526 0.597415 0.414505 0.071 Uiso 1 1 calc R U . . .
H3C H 0.882330 0.530954 0.418388 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7006(3) 0.4874(3) 0.26227(16) 0.0283(6) Uani 1 1 d . . . . .
C5 C 0.7807(5) 0.6293(4) 0.28627(19) 0.0437(9) Uani 1 1 d . . . . .
H5A H 0.878973 0.619183 0.313932 0.065 Uiso 1 1 calc R U . . .
H5B H 0.722961 0.686043 0.312168 0.065 Uiso 1 1 calc R U . . .
H5C H 0.792377 0.674911 0.248294 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4810(4) 0.5168(3) 0.31705(17) 0.0348(7) Uani 1 1 d . . . . .
H6 H 0.530887 0.606888 0.342298 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3827(5) 0.5468(4) 0.2526(2) 0.0482(9) Uani 1 1 d . . . . .
H7A H 0.345606 0.458746 0.224229 0.072 Uiso 1 1 calc R U . . .
H7B H 0.440758 0.603367 0.230091 0.072 Uiso 1 1 calc R U . . .
H7C H 0.298562 0.597541 0.261904 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3833(5) 0.4526(4) 0.3586(2) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.308280 0.516801 0.366765 0.071 Uiso 1 1 calc R U . . .
H8B H 0.445936 0.436148 0.400774 0.071 Uiso 1 1 calc R U . . .
H8C H 0.333814 0.363988 0.334482 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7961(4) 0.2334(3) 0.44687(16) 0.0356(7) Uani 1 1 d . . . . .
C10 C 0.7213(5) 0.2198(4) 0.49786(18) 0.0469(9) Uani 1 1 d . . . . .
C11 C 0.8043(6) 0.1830(4) 0.55740(19) 0.0606(13) Uani 1 1 d . . . . .
H11 H 0.757107 0.173543 0.592757 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9550(7) 0.1601(4) 0.5651(2) 0.0667(15) Uani 1 1 d . . . . .
H12 H 1.009427 0.134945 0.605448 0.080 Uiso 1 1 calc R U . . .
C13 C 1.0256(5) 0.1740(4) 0.5137(2) 0.0563(12) Uani 1 1 d . . . . .
H13 H 1.127968 0.157777 0.519547 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9477(4) 0.2120(4) 0.45283(18) 0.0424(8) Uani 1 1 d . . . . .
C15 C 1.0261(5) 0.2247(5) 0.3979(2) 0.0593(11) Uani 1 1 d . . . . .
H15A H 0.974116 0.162541 0.358306 0.089 Uiso 1 1 calc R U . . .
H15B H 1.128659 0.198789 0.411261 0.089 Uiso 1 1 calc R U . . .
H15C H 1.026745 0.321123 0.388319 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5582(6) 0.2421(5) 0.4907(2) 0.0602(12) Uani 1 1 d . . . . .
H16A H 0.543267 0.341611 0.490999 0.090 Uiso 1 1 calc R U . . .
H16B H 0.523739 0.208629 0.527419 0.090 Uiso 1 1 calc R U . . .
H16C H 0.501566 0.190446 0.448850 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7860(4) 0.4781(3) 0.16127(16) 0.0326(7) Uani 1 1 d . . . . .
C18 C 0.9330(4) 0.4433(4) 0.16528(18) 0.0360(7) Uani 1 1 d . . . . .
C19 C 1.0105(5) 0.4946(4) 0.1213(2) 0.0477(9) Uani 1 1 d . . . . .
H19 H 1.110198 0.472250 0.123051 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9429(5) 0.5775(4) 0.0754(2) 0.0496(10) Uani 1 1 d . . . . .
H20 H 0.996803 0.611636 0.046230 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7976(5) 0.6105(4) 0.0721(2) 0.0508(10) Uani 1 1 d . . . . .
H21 H 0.752946 0.667596 0.040655 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7146(5) 0.5610(4) 0.11469(19) 0.0427(8) Uani 1 1 d . . . . .
C23 C 0.5554(6) 0.5996(6) 0.1109(3) 0.0702(15) Uani 1 1 d . . . . .
H23A H 0.554278 0.678795 0.144620 0.105 Uiso 1 1 calc R U . . .
H23B H 0.495750 0.519808 0.118459 0.105 Uiso 1 1 calc R U . . .
H23C H 0.513654 0.624957 0.067069 0.105 Uiso 1 1 calc R U . . .
C24 C 1.0082(4) 0.3557(5) 0.2164(2) 0.0534(10) Uani 1 1 d . . . . .
H24A H 1.093100 0.314327 0.202367 0.080 Uiso 1 1 calc R U . . .
H24B H 0.937175 0.281559 0.220776 0.080 Uiso 1 1 calc R U . . .
H24C H 1.043107 0.414709 0.258972 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2430(5) 0.0467(5) 0.2826(3) 0.0683(14) Uani 1 1 d . . . . .
H25A H 0.190837 0.130794 0.271663 0.082 Uiso 1 1 calc R U . . .
H25B H 0.273754 0.052170 0.331231 0.082 Uiso 1 1 calc R U . . .
C26 C 0.1415(5) -0.0864(6) 0.2529(3) 0.0744(15) Uani 1 1 d . . . . .
H26A H 0.163205 -0.161401 0.280883 0.089 Uiso 1 1 calc R U . . .
H26B H 0.035219 -0.067758 0.247201 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1806(6) -0.1235(6) 0.1877(3) 0.0792(16) Uani 1 1 d . . . . .
H27A H 0.127865 -0.067986 0.154444 0.095 Uiso 1 1 calc R U . . .
H27B H 0.156653 -0.223862 0.171264 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3490(5) -0.0870(5) 0.2039(2) 0.0584(12) Uani 1 1 d . . . . .
H28A H 0.404121 -0.164421 0.221700 0.070 Uiso 1 1 calc R U . . .
H28B H 0.382590 -0.066068 0.164144 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7871(6) 0.0751(6) 0.0844(2) 0.0654(13) Uani 1 1 d . . . . .
H29A H 0.745090 -0.022508 0.078052 0.079 Uiso 1 1 calc R U . . .
H29B H 0.871349 0.088803 0.123499 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8389(6) 0.1071(7) 0.0234(2) 0.0762(15) Uani 1 1 d . . . . .
H30A H 0.938713 0.157247 0.035983 0.091 Uiso 1 1 calc R U . . .
H30B H 0.843436 0.020133 -0.006055 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7283(8) 0.1947(10) -0.0094(3) 0.117(3) Uani 1 1 d . . . . .
H31A H 0.777017 0.285492 -0.012888 0.140 Uiso 1 1 calc R U . . .
H31B H 0.681537 0.148731 -0.054500 0.140 Uiso 1 1 calc R U . . .
C32 C 0.6157(6) 0.2162(5) 0.0290(2) 0.0603(12) Uani 1 1 d . . . . .
H32A H 0.521942 0.161204 0.006257 0.072 Uiso 1 1 calc R U . . .
H32B H 0.595483 0.315914 0.034822 0.072 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 2.4215(5) . ?
Br2 Ni1 2.4574(5) . ?
Br2 Ni2 2.5337(5) . ?
Br3 Ni2 2.4119(6) . ?
Ni1 O1 1.979(2) . ?
Ni1 O2 2.081(2) . ?
Ni1 N1 2.040(3) . ?
Ni2 O1 2.024(2) . ?
Ni2 O3 2.137(2) . ?
Ni2 N2 2.007(3) . ?
O1 C1 1.388(3) . ?
O2 C25 1.430(6) . ?
O2 C28 1.441(4) . ?
O3 C29 1.433(4) . ?
O3 C32 1.453(5) . ?
N1 C2 1.286(4) . ?
N1 C9 1.446(4) . ?
N2 C4 1.290(4) . ?
N2 C17 1.458(4) . ?
C1 C2 1.545(4) . ?
C1 C4 1.546(4) . ?
C1 C6 1.573(4) . ?
C2 C3 1.497(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 C5 1.493(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6 0.9900 . ?
C6 C7 1.506(5) . ?
C6 C8 1.530(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.396(5) . ?
C9 C14 1.391(5) . ?
C10 C11 1.395(6) . ?
C10 C16 1.493(6) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9400 . ?
C12 C13 1.378(7) . ?
C13 H13 0.9400 . ?
C13 C14 1.406(5) . ?
C14 C15 1.488(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.386(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.393(5) . ?
C18 C24 1.500(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.368(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.396(5) . ?
C22 C23 1.505(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.478(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.519(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.505(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.450(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.440(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 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
Ni1 Br2 Ni2 77.619(17) . . ?
Br1 Ni1 Br2 100.924(19) . . ?
O1 Ni1 Br1 169.83(6) . . ?
O1 Ni1 Br2 88.79(6) . . ?
O1 Ni1 O2 85.46(9) . . ?
O1 Ni1 N1 80.10(9) . . ?
O2 Ni1 Br1 90.45(7) . . ?
O2 Ni1 Br2 96.23(8) . . ?
N1 Ni1 Br1 99.78(8) . . ?
N1 Ni1 Br2 106.44(8) . . ?
N1 Ni1 O2 152.70(11) . . ?
Br3 Ni2 Br2 132.48(2) . . ?
O1 Ni2 Br2 85.70(6) . . ?
O1 Ni2 Br3 97.69(6) . . ?
O1 Ni2 O3 170.29(9) . . ?
O3 Ni2 Br2 87.97(7) . . ?
O3 Ni2 Br3 92.02(7) . . ?
N2 Ni2 Br2 112.06(7) . . ?
N2 Ni2 Br3 115.21(7) . . ?
N2 Ni2 O1 79.97(9) . . ?
N2 Ni2 O3 95.64(10) . . ?
Ni1 O1 Ni2 102.79(9) . . ?
C1 O1 Ni1 117.77(18) . . ?
C1 O1 Ni2 116.39(17) . . ?
C25 O2 Ni1 116.8(2) . . ?
C25 O2 C28 110.0(3) . . ?
C28 O2 Ni1 125.0(3) . . ?
C29 O3 Ni2 130.0(2) . . ?
C29 O3 C32 107.0(3) . . ?
C32 O3 Ni2 122.8(2) . . ?
C2 N1 Ni1 116.1(2) . . ?
C2 N1 C9 119.9(3) . . ?
C9 N1 Ni1 123.8(2) . . ?
C4 N2 Ni2 117.6(2) . . ?
C4 N2 C17 120.2(3) . . ?
C17 N2 Ni2 122.2(2) . . ?
O1 C1 C2 109.8(2) . . ?
O1 C1 C4 110.2(2) . . ?
O1 C1 C6 109.8(2) . . ?
C2 C1 C4 110.4(3) . . ?
C2 C1 C6 108.5(2) . . ?
C4 C1 C6 108.1(2) . . ?
N1 C2 C1 116.1(3) . . ?
N1 C2 C3 122.2(3) . . ?
C3 C2 C1 121.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C1 115.9(3) . . ?
N2 C4 C5 122.3(3) . . ?
C5 C4 C1 121.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6 108.5 . . ?
C7 C6 C1 111.1(3) . . ?
C7 C6 H6 108.5 . . ?
C7 C6 C8 109.3(3) . . ?
C8 C6 C1 110.7(3) . . ?
C8 C6 H6 108.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 118.2(3) . . ?
C14 C9 N1 118.5(3) . . ?
C14 C9 C10 123.2(3) . . ?
C9 C10 C16 122.7(3) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C16 119.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 116.8(4) . . ?
C9 C14 C15 122.9(3) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.4(3) . . ?
C18 C17 C22 122.2(3) . . ?
C22 C17 N2 119.3(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C24 121.3(3) . . ?
C19 C18 C24 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 122.0(3) . . ?
C21 C22 C17 117.5(4) . . ?
C21 C22 C23 120.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.6(4) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 C25 102.7(4) . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C26 C27 C28 102.7(4) . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
O2 C28 C27 104.0(4) . . ?
O2 C28 H28A 111.0 . . ?
O2 C28 H28B 111.0 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
O3 C29 H29A 110.4 . . ?
O3 C29 H29B 110.4 . . ?
O3 C29 C30 106.6(4) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 C29 105.5(4) . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 C30 108.9(4) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O3 C32 H32A 110.3 . . ?
O3 C32 H32B 110.3 . . ?
C31 C32 O3 106.9(4) . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?

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
Ni1 O1 C1 C2 2.4(3) . . . . ?
Ni1 O1 C1 C4 124.1(2) . . . . ?
Ni1 O1 C1 C6 -116.9(2) . . . . ?
Ni1 O2 C25 C26 -145.2(3) . . . . ?
Ni1 O2 C28 C27 165.8(3) . . . . ?
Ni1 N1 C2 C1 -3.3(4) . . . . ?
Ni1 N1 C2 C3 171.7(3) . . . . ?
Ni1 N1 C9 C10 -79.0(4) . . . . ?
Ni1 N1 C9 C14 98.1(3) . . . . ?
Ni2 O1 C1 C2 -120.4(2) . . . . ?
Ni2 O1 C1 C4 1.4(3) . . . . ?
Ni2 O1 C1 C6 120.4(2) . . . . ?
Ni2 O3 C29 C30 -162.5(3) . . . . ?
Ni2 O3 C32 C31 162.1(5) . . . . ?
Ni2 N2 C4 C1 -1.7(3) . . . . ?
Ni2 N2 C4 C5 -179.2(3) . . . . ?
Ni2 N2 C17 C18 -87.1(3) . . . . ?
Ni2 N2 C17 C22 89.5(3) . . . . ?
O1 C1 C2 N1 0.7(4) . . . . ?
O1 C1 C2 C3 -174.3(3) . . . . ?
O1 C1 C4 N2 0.2(4) . . . . ?
O1 C1 C4 C5 177.6(3) . . . . ?
O1 C1 C6 C7 -61.5(3) . . . . ?
O1 C1 C6 C8 60.2(4) . . . . ?
O2 C25 C26 C27 -27.2(6) . . . . ?
O3 C29 C30 C31 -13.9(7) . . . . ?
N1 C9 C10 C11 176.9(3) . . . . ?
N1 C9 C10 C16 -2.6(5) . . . . ?
N1 C9 C14 C13 -176.5(3) . . . . ?
N1 C9 C14 C15 2.2(5) . . . . ?
N2 C17 C18 C19 177.0(3) . . . . ?
N2 C17 C18 C24 -4.4(5) . . . . ?
N2 C17 C22 C21 -177.4(3) . . . . ?
N2 C17 C22 C23 4.1(6) . . . . ?
C2 N1 C9 C10 95.4(4) . . . . ?
C2 N1 C9 C14 -87.6(4) . . . . ?
C2 C1 C4 N2 121.6(3) . . . . ?
C2 C1 C4 C5 -60.9(4) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C1 C6 C8 -59.8(3) . . . . ?
C4 N2 C17 C18 92.0(4) . . . . ?
C4 N2 C17 C22 -91.4(4) . . . . ?
C4 C1 C2 N1 -121.0(3) . . . . ?
C4 C1 C2 C3 64.0(4) . . . . ?
C4 C1 C6 C7 58.7(3) . . . . ?
C4 C1 C6 C8 -179.5(3) . . . . ?
C6 C1 C2 N1 120.7(3) . . . . ?
C6 C1 C2 C3 -54.3(4) . . . . ?
C6 C1 C4 N2 -119.8(3) . . . . ?
C6 C1 C4 C5 57.7(4) . . . . ?
C9 N1 C2 C1 -178.1(3) . . . . ?
C9 N1 C2 C3 -3.2(5) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
C10 C9 C14 C15 179.1(4) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C14 C9 C10 C16 -179.5(4) . . . . ?
C16 C10 C11 C12 179.2(4) . . . . ?
C17 N2 C4 C1 179.2(3) . . . . ?
C17 N2 C4 C5 1.7(5) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C17 C22 C21 -1.0(6) . . . . ?
C18 C17 C22 C23 -179.5(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 0.8(6) . . . . ?
C20 C21 C22 C23 179.4(4) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C22 C17 C18 C24 179.1(4) . . . . ?
C24 C18 C19 C20 -178.5(4) . . . . ?
C25 O2 C28 C27 18.6(5) . . . . ?
C25 C26 C27 C28 37.7(5) . . . . ?
C26 C27 C28 O2 -35.3(5) . . . . ?
C28 O2 C25 C26 5.0(5) . . . . ?
C29 O3 C32 C31 -22.1(6) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C30 C31 C32 O3 13.2(8) . . . . ?
C32 O3 C29 C30 22.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v18750_0m
_database_code_depnum_ccdc_archive 'CCDC 2368596'
loop_
_audit_author_name
_audit_author_address
'Yuan Lu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2024-07-07 deposited with the CCDC.	2025-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H61 Br3 N2 Ni2 O3'
_chemical_formula_weight         963.04

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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_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                   14.9658(9)
_cell_length_b                   19.0661(9)
_cell_length_c                   16.9642(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.546(2)
_cell_angle_gamma                90
_cell_volume                     4786.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6787
_cell_measurement_theta_min      4.856
_cell_measurement_theta_max      47.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.323
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23698
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9366
_reflns_number_gt                5979
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)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     SHELXL
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9366
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.261 0.810 0.067 162 31 ' '
2 0.261 0.690 0.567 162 31 ' '
3 0.738 0.310 0.433 162 31 ' '
4 0.738 0.190 0.933 162 31 ' '
_platon_squeeze_details          
;
;



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.67911(4) 0.61555(2) 0.19550(3) 0.04185(16) Uani 1 1 d . . . . .
Ni2 Ni 0.87508(4) 0.64275(2) 0.16414(3) 0.04231(16) Uani 1 1 d . . . . .
Br1 Br 0.63873(4) 0.49234(2) 0.20378(3) 0.06937(18) Uani 1 1 d . . . . .
Br2 Br 0.74284(3) 0.71654(2) 0.11758(3) 0.05395(16) Uani 1 1 d . . . . .
Br3 Br 0.98085(4) 0.66373(3) 0.07292(3) 0.0790(2) Uani 1 1 d . . . . .
N1 N 0.6719(2) 0.66974(15) 0.29746(19) 0.0396(8) Uani 1 1 d . . . . .
N2 N 0.9466(2) 0.68547(15) 0.26553(19) 0.0415(8) Uani 1 1 d . . . . .
O1 O 0.80696(17) 0.60464(12) 0.24596(14) 0.0374(6) Uani 1 1 d . . . . .
O2 O 0.5527(2) 0.63955(16) 0.13057(19) 0.0621(8) Uani 1 1 d . . . . .
O3 O 0.8128(2) 0.55988(14) 0.09444(16) 0.0553(8) Uani 1 1 d . . . . .
C1 C 0.7478(3) 0.6756(2) 0.3436(2) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.8273(3) 0.63153(19) 0.3231(2) 0.0389(9) Uani 1 1 d . . . . .
C3 C 0.9149(3) 0.67274(19) 0.3303(2) 0.0430(10) Uani 1 1 d . . . . .
C4 C 0.9643(3) 0.6959(3) 0.4101(3) 0.0695(14) Uani 1 1 d . . . . .
H4A H 1.0276 0.6865 0.4126 0.104 Uiso 1 1 calc R U . . .
H4B H 0.9413 0.6708 0.4518 0.104 Uiso 1 1 calc R U . . .
H4C H 0.9553 0.7453 0.4166 0.104 Uiso 1 1 calc R U . . .
C5 C 0.7594(3) 0.7213(3) 0.4174(3) 0.0659(14) Uani 1 1 d . . . . .
H5A H 0.7911 0.7634 0.4073 0.099 Uiso 1 1 calc R U . . .
H5B H 0.7934 0.6963 0.4610 0.099 Uiso 1 1 calc R U . . .
H5C H 0.7011 0.7332 0.4306 0.099 Uiso 1 1 calc R U . . .
C6 C 0.8346(3) 0.5684(2) 0.3823(3) 0.0552(12) Uani 1 1 d . . . . .
H6A H 0.8439 0.5861 0.4365 0.066 Uiso 1 1 calc R U . . .
H6B H 0.7782 0.5424 0.3745 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9107(4) 0.5199(3) 0.3712(4) 0.0825(17) Uani 1 1 d . . . . .
H7A H 0.9079 0.5090 0.3157 0.124 Uiso 1 1 calc R U . . .
H7B H 0.9056 0.4775 0.4007 0.124 Uiso 1 1 calc R U . . .
H7C H 0.9673 0.5422 0.3903 0.124 Uiso 1 1 calc R U . . .
C8 C 0.5901(3) 0.7011(2) 0.3189(2) 0.0476(10) Uani 1 1 d . . . . .
C9 C 0.5675(3) 0.7708(2) 0.2994(3) 0.0549(12) Uani 1 1 d . . . . .
C10 C 0.4877(3) 0.7968(3) 0.3206(3) 0.0750(15) Uani 1 1 d . . . . .
H10 H 0.4709 0.8430 0.3086 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4335(4) 0.7550(4) 0.3591(4) 0.0872(19) Uani 1 1 d . . . . .
H11 H 0.3799 0.7733 0.3721 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4558(4) 0.6885(3) 0.3785(4) 0.0805(17) Uani 1 1 d . . . . .
H12 H 0.4183 0.6618 0.4057 0.097 Uiso 1 1 calc R U . . .
C13 C 0.5351(3) 0.6589(3) 0.3583(3) 0.0633(13) Uani 1 1 d . . . . .
C14 C 0.5604(4) 0.5846(3) 0.3829(3) 0.0785(17) Uani 1 1 d . . . . .
H14 H 0.6053 0.5688 0.3502 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6056(5) 0.5818(4) 0.4709(4) 0.116(2) Uani 1 1 d . . . . .
H15A H 0.6525 0.6164 0.4798 0.173 Uiso 1 1 calc R U . . .
H15B H 0.6311 0.5361 0.4825 0.173 Uiso 1 1 calc R U . . .
H15C H 0.5612 0.5910 0.5050 0.173 Uiso 1 1 calc R U . . .
C16 C 0.4837(5) 0.5326(3) 0.3710(4) 0.124(3) Uani 1 1 d . . . . .
H16A H 0.4379 0.5468 0.4018 0.186 Uiso 1 1 calc R U . . .
H16B H 0.5058 0.4870 0.3881 0.186 Uiso 1 1 calc R U . . .
H16C H 0.4584 0.5310 0.3156 0.186 Uiso 1 1 calc R U . . .
C17 C 0.6262(4) 0.8195(2) 0.2573(3) 0.0662(14) Uani 1 1 d . . . . .
H17 H 0.6829 0.7952 0.2526 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6489(4) 0.8872(3) 0.3059(4) 0.100(2) Uani 1 1 d . . . . .
H18A H 0.5940 0.9108 0.3129 0.151 Uiso 1 1 calc R U . . .
H18B H 0.6848 0.9175 0.2779 0.151 Uiso 1 1 calc R U . . .
H18C H 0.6822 0.8756 0.3570 0.151 Uiso 1 1 calc R U . . .
C19 C 0.5796(5) 0.8373(3) 0.1743(4) 0.101(2) Uani 1 1 d . . . . .
H19A H 0.5669 0.7949 0.1442 0.151 Uiso 1 1 calc R U . . .
H19B H 0.6182 0.8668 0.1483 0.151 Uiso 1 1 calc R U . . .
H19C H 0.5240 0.8615 0.1778 0.151 Uiso 1 1 calc R U . . .
C20 C 1.0277(3) 0.7270(2) 0.2686(3) 0.0474(10) Uani 1 1 d . . . . .
C21 C 1.1121(3) 0.6942(3) 0.2800(3) 0.0586(12) Uani 1 1 d . . . . .
C22 C 1.1880(4) 0.7369(3) 0.2869(3) 0.0772(16) Uani 1 1 d . . . . .
H22 H 1.2452 0.7167 0.2948 0.093 Uiso 1 1 calc R U . . .
C23 C 1.1801(4) 0.8086(3) 0.2821(4) 0.0817(17) Uani 1 1 d . . . . .
H23 H 1.2315 0.8366 0.2888 0.098 Uiso 1 1 calc R U . . .
C24 C 1.0972(4) 0.8384(3) 0.2676(3) 0.0741(16) Uani 1 1 d . . . . .
H24 H 1.0930 0.8869 0.2627 0.089 Uiso 1 1 calc R U . . .
C25 C 1.0178(3) 0.7990(2) 0.2596(3) 0.0605(13) Uani 1 1 d . . . . .
C26 C 0.9269(4) 0.8344(2) 0.2428(4) 0.0746(16) Uani 1 1 d . . . . .
H26 H 0.8810 0.7980 0.2444 0.090 Uiso 1 1 calc R U . . .
C27 C 0.9138(4) 0.8881(3) 0.3061(5) 0.128(3) Uani 1 1 d . . . . .
H27A H 0.9175 0.8653 0.3570 0.192 Uiso 1 1 calc R U . . .
H27B H 0.8557 0.9098 0.2930 0.192 Uiso 1 1 calc R U . . .
H27C H 0.9601 0.9233 0.3086 0.192 Uiso 1 1 calc R U . . .
C28 C 0.9125(5) 0.8648(3) 0.1591(5) 0.122(3) Uani 1 1 d . . . . .
H28A H 0.9515 0.9046 0.1571 0.182 Uiso 1 1 calc R U . . .
H28B H 0.8507 0.8793 0.1454 0.182 Uiso 1 1 calc R U . . .
H28C H 0.9263 0.8298 0.1220 0.182 Uiso 1 1 calc R U . . .
C29 C 1.1243(3) 0.6137(3) 0.2815(3) 0.0678(14) Uani 1 1 d . . . . .
H29 H 1.0642 0.5927 0.2681 0.081 Uiso 1 1 calc R U . . .
C30 C 1.1804(4) 0.5904(3) 0.2184(4) 0.104(2) Uani 1 1 d . . . . .
H30A H 1.1500 0.6034 0.1666 0.157 Uiso 1 1 calc R U . . .
H30B H 1.1880 0.5405 0.2209 0.157 Uiso 1 1 calc R U . . .
H30C H 1.2385 0.6127 0.2279 0.157 Uiso 1 1 calc R U . . .
C31 C 1.1645(4) 0.5865(3) 0.3622(4) 0.0952(19) Uani 1 1 d . . . . .
H31A H 1.1737 0.5368 0.3591 0.143 Uiso 1 1 calc R U . . .
H31B H 1.1242 0.5961 0.3998 0.143 Uiso 1 1 calc R U . . .
H31C H 1.2214 0.6092 0.3790 0.143 Uiso 1 1 calc R U . . .
C32 C 0.4690(4) 0.6221(3) 0.1595(4) 0.0861(17) Uani 1 1 d . . . . .
H32A H 0.4384 0.6642 0.1734 0.103 Uiso 1 1 calc R U . . .
H32B H 0.4804 0.5921 0.2062 0.103 Uiso 1 1 calc R U . . .
C33 C 0.4132(5) 0.5842(4) 0.0913(4) 0.126(3) Uani 1 1 d . . . . .
H33A H 0.4199 0.5339 0.0978 0.151 Uiso 1 1 calc R U . . .
H33B H 0.3498 0.5961 0.0886 0.151 Uiso 1 1 calc R U . . .
C34 C 0.4465(5) 0.6069(5) 0.0209(4) 0.121(3) Uani 1 1 d . . . . .
H34A H 0.4103 0.6454 -0.0038 0.146 Uiso 1 1 calc R U . . .
H34B H 0.4444 0.5688 -0.0172 0.146 Uiso 1 1 calc R U . . .
C35 C 0.5407(4) 0.6299(4) 0.0459(3) 0.105(2) Uani 1 1 d . . . . .
H35A H 0.5824 0.5947 0.0318 0.126 Uiso 1 1 calc R U . . .
H35B H 0.5520 0.6735 0.0196 0.126 Uiso 1 1 calc R U . . .
C36 C 0.7904(4) 0.5615(3) 0.0086(3) 0.0786(16) Uani 1 1 d . . . . .
H36A H 0.8135 0.6039 -0.0127 0.094 Uiso 1 1 calc R U . . .
H36B H 0.7254 0.5601 -0.0072 0.094 Uiso 1 1 calc R U . . .
C37 C 0.8327(6) 0.4994(3) -0.0208(4) 0.115(3) Uani 1 1 d . . . . .
H37A H 0.8925 0.5104 -0.0327 0.138 Uiso 1 1 calc R U . . .
H37B H 0.7963 0.4812 -0.0685 0.138 Uiso 1 1 calc R U . . .
C38 C 0.8377(5) 0.4482(3) 0.0455(4) 0.111(2) Uani 1 1 d . . . . .
H38A H 0.8873 0.4157 0.0444 0.133 Uiso 1 1 calc R U . . .
H38B H 0.7818 0.4220 0.0429 0.133 Uiso 1 1 calc R U . . .
C39 C 0.8530(4) 0.4931(2) 0.1181(3) 0.0707(15) Uani 1 1 d . . . . .
H39A H 0.8247 0.4726 0.1606 0.085 Uiso 1 1 calc R U . . .
H39B H 0.9172 0.4983 0.1368 0.085 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 O1 1.988(3) . ?
Ni1 N1 2.031(3) . ?
Ni1 O2 2.093(3) . ?
Ni1 Br1 2.4350(6) . ?
Ni1 Br2 2.5959(6) . ?
Ni2 O1 1.979(2) . ?
Ni2 N2 2.054(3) . ?
Ni2 O3 2.106(3) . ?
Ni2 Br3 2.4058(7) . ?
Ni2 Br2 2.4609(7) . ?
N1 C1 1.286(5) . ?
N1 C8 1.456(5) . ?
N2 C3 1.283(5) . ?
N2 C20 1.445(5) . ?
O1 C2 1.396(4) . ?
O2 C35 1.433(6) . ?
O2 C32 1.452(6) . ?
O3 C39 1.440(5) . ?
O3 C36 1.446(5) . ?
C1 C5 1.514(6) . ?
C1 C2 1.537(6) . ?
C2 C3 1.518(6) . ?
C2 C6 1.561(5) . ?
C3 C4 1.509(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.500(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.390(6) . ?
C8 C9 1.399(6) . ?
C9 C10 1.389(6) . ?
C9 C17 1.527(7) . ?
C10 C11 1.370(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.509(7) . ?
C14 C16 1.507(7) . ?
C14 C15 1.546(8) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.514(7) . ?
C17 C18 1.542(7) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.386(6) . ?
C20 C21 1.397(6) . ?
C21 C22 1.389(6) . ?
C21 C29 1.545(7) . ?
C22 C23 1.373(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.353(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.508(7) . ?
C26 C27 1.518(8) . ?
C26 C28 1.519(9) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.503(7) . ?
C29 C30 1.521(7) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.507(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.428(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.477(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.464(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.482(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.490(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 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
O1 Ni1 N1 81.74(12) . . ?
O1 Ni1 O2 170.52(11) . . ?
N1 Ni1 O2 100.29(13) . . ?
O1 Ni1 Br1 96.05(7) . . ?
N1 Ni1 Br1 113.36(9) . . ?
O2 Ni1 Br1 91.64(9) . . ?
O1 Ni1 Br2 83.91(7) . . ?
N1 Ni1 Br2 97.27(9) . . ?
O2 Ni1 Br2 86.64(9) . . ?
Br1 Ni1 Br2 149.10(3) . . ?
O1 Ni2 N2 79.45(11) . . ?
O1 Ni2 O3 83.53(10) . . ?
N2 Ni2 O3 154.10(12) . . ?
O1 Ni2 Br3 165.73(8) . . ?
N2 Ni2 Br3 99.32(9) . . ?
O3 Ni2 Br3 92.42(8) . . ?
O1 Ni2 Br2 87.79(8) . . ?
N2 Ni2 Br2 109.64(9) . . ?
O3 Ni2 Br2 88.91(9) . . ?
Br3 Ni2 Br2 105.85(3) . . ?
Ni2 Br2 Ni1 75.60(2) . . ?
C1 N1 C8 120.8(3) . . ?
C1 N1 Ni1 114.1(3) . . ?
C8 N1 Ni1 125.1(3) . . ?
C3 N2 C20 119.3(3) . . ?
C3 N2 Ni2 115.4(3) . . ?
C20 N2 Ni2 125.3(3) . . ?
C2 O1 Ni2 117.4(2) . . ?
C2 O1 Ni1 115.3(2) . . ?
Ni2 O1 Ni1 102.88(11) . . ?
C35 O2 C32 108.9(4) . . ?
C35 O2 Ni1 117.9(3) . . ?
C32 O2 Ni1 122.0(3) . . ?
C39 O3 C36 109.0(3) . . ?
C39 O3 Ni2 112.0(3) . . ?
C36 O3 Ni2 124.5(3) . . ?
N1 C1 C5 122.4(4) . . ?
N1 C1 C2 117.3(3) . . ?
C5 C1 C2 120.3(4) . . ?
O1 C2 C3 109.3(3) . . ?
O1 C2 C1 110.2(3) . . ?
C3 C2 C1 112.8(3) . . ?
O1 C2 C6 107.8(3) . . ?
C3 C2 C6 111.7(3) . . ?
C1 C2 C6 105.0(3) . . ?
N2 C3 C4 121.2(4) . . ?
N2 C3 C2 117.0(3) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 112.1(4) . . ?
C7 C6 H6A 109.2 . . ?
C2 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C2 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.6(4) . . ?
C13 C8 N1 117.5(4) . . ?
C9 C8 N1 120.8(4) . . ?
C10 C9 C8 117.7(5) . . ?
C10 C9 C17 118.7(4) . . ?
C8 C9 C17 123.6(4) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 117.8(5) . . ?
C8 C13 C14 122.3(4) . . ?
C12 C13 C14 119.8(5) . . ?
C16 C14 C13 115.2(5) . . ?
C16 C14 C15 108.7(5) . . ?
C13 C14 C15 110.8(5) . . ?
C16 C14 H14 107.2 . . ?
C13 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C9 110.7(5) . . ?
C19 C17 C18 110.1(5) . . ?
C9 C17 C18 110.9(4) . . ?
C19 C17 H17 108.4 . . ?
C9 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 122.6(4) . . ?
C25 C20 N2 117.6(4) . . ?
C21 C20 N2 119.8(4) . . ?
C22 C21 C20 117.4(5) . . ?
C22 C21 C29 119.2(4) . . ?
C20 C21 C29 123.3(4) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 122.4(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C20 C25 C24 116.5(5) . . ?
C20 C25 C26 122.9(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C27 112.1(5) . . ?
C25 C26 C28 110.2(5) . . ?
C27 C26 C28 112.9(5) . . ?
C25 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 110.6(5) . . ?
C31 C29 C21 112.9(4) . . ?
C30 C29 C21 110.7(5) . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C21 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C33 104.9(5) . . ?
O2 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O2 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 C32 106.0(5) . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 106.6(5) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O2 C35 C34 107.4(5) . . ?
O2 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O3 C36 C37 106.1(5) . . ?
O3 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O3 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 104.5(5) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 103.5(5) . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
C39 C38 H38B 111.1 . . ?
H38A C38 H38B 109.0 . . ?
O3 C39 C38 105.7(4) . . ?
O3 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O3 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?

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
C8 N1 C1 C5 -6.9(6) . . . . ?
Ni1 N1 C1 C5 172.3(3) . . . . ?
C8 N1 C1 C2 170.6(3) . . . . ?
Ni1 N1 C1 C2 -10.1(4) . . . . ?
Ni2 O1 C2 C3 -13.6(4) . . . . ?
Ni1 O1 C2 C3 -135.1(2) . . . . ?
Ni2 O1 C2 C1 110.8(3) . . . . ?
Ni1 O1 C2 C1 -10.6(3) . . . . ?
Ni2 O1 C2 C6 -135.2(3) . . . . ?
Ni1 O1 C2 C6 103.4(3) . . . . ?
N1 C1 C2 O1 13.8(5) . . . . ?
C5 C1 C2 O1 -168.6(3) . . . . ?
N1 C1 C2 C3 136.2(4) . . . . ?
C5 C1 C2 C3 -46.2(5) . . . . ?
N1 C1 C2 C6 -102.0(4) . . . . ?
C5 C1 C2 C6 75.7(5) . . . . ?
C20 N2 C3 C4 -4.4(6) . . . . ?
Ni2 N2 C3 C4 175.2(3) . . . . ?
C20 N2 C3 C2 177.4(3) . . . . ?
Ni2 N2 C3 C2 -3.0(4) . . . . ?
O1 C2 C3 N2 10.6(5) . . . . ?
C1 C2 C3 N2 -112.3(4) . . . . ?
C6 C2 C3 N2 129.8(4) . . . . ?
O1 C2 C3 C4 -167.6(4) . . . . ?
C1 C2 C3 C4 69.5(5) . . . . ?
C6 C2 C3 C4 -48.4(5) . . . . ?
O1 C2 C6 C7 63.4(5) . . . . ?
C3 C2 C6 C7 -56.7(5) . . . . ?
C1 C2 C6 C7 -179.2(4) . . . . ?
C1 N1 C8 C13 -94.0(5) . . . . ?
Ni1 N1 C8 C13 86.8(4) . . . . ?
C1 N1 C8 C9 86.9(5) . . . . ?
Ni1 N1 C8 C9 -92.3(4) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
N1 C8 C9 C10 179.0(4) . . . . ?
C13 C8 C9 C17 179.1(4) . . . . ?
N1 C8 C9 C17 -1.8(7) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C17 C9 C10 C11 -179.4(5) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C10 C11 C12 C13 -1.4(9) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
N1 C8 C13 C12 -179.4(4) . . . . ?
C9 C8 C13 C14 -177.3(4) . . . . ?
N1 C8 C13 C14 3.5(7) . . . . ?
C11 C12 C13 C8 1.1(8) . . . . ?
C11 C12 C13 C14 178.2(5) . . . . ?
C8 C13 C14 C16 -139.5(5) . . . . ?
C12 C13 C14 C16 43.5(7) . . . . ?
C8 C13 C14 C15 96.4(6) . . . . ?
C12 C13 C14 C15 -80.5(6) . . . . ?
C10 C9 C17 C19 -68.2(6) . . . . ?
C8 C9 C17 C19 112.6(5) . . . . ?
C10 C9 C17 C18 54.3(6) . . . . ?
C8 C9 C17 C18 -124.9(5) . . . . ?
C3 N2 C20 C25 -90.5(5) . . . . ?
Ni2 N2 C20 C25 89.9(4) . . . . ?
C3 N2 C20 C21 89.7(5) . . . . ?
Ni2 N2 C20 C21 -89.9(5) . . . . ?
C25 C20 C21 C22 3.7(7) . . . . ?
N2 C20 C21 C22 -176.5(4) . . . . ?
C25 C20 C21 C29 -173.6(5) . . . . ?
N2 C20 C21 C29 6.2(7) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C29 C21 C22 C23 177.0(5) . . . . ?
C21 C22 C23 C24 -2.4(9) . . . . ?
C22 C23 C24 C25 2.2(9) . . . . ?
C21 C20 C25 C24 -4.0(7) . . . . ?
N2 C20 C25 C24 176.2(4) . . . . ?
C21 C20 C25 C26 176.6(5) . . . . ?
N2 C20 C25 C26 -3.2(7) . . . . ?
C23 C24 C25 C20 1.0(8) . . . . ?
C23 C24 C25 C26 -179.6(6) . . . . ?
C20 C25 C26 C27 121.7(6) . . . . ?
C24 C25 C26 C27 -57.7(7) . . . . ?
C20 C25 C26 C28 -111.7(5) . . . . ?
C24 C25 C26 C28 68.9(6) . . . . ?
C22 C21 C29 C31 69.9(6) . . . . ?
C20 C21 C29 C31 -112.8(5) . . . . ?
C22 C21 C29 C30 -54.7(6) . . . . ?
C20 C21 C29 C30 122.6(5) . . . . ?
C35 O2 C32 C33 13.8(7) . . . . ?
Ni1 O2 C32 C33 -129.1(5) . . . . ?
O2 C32 C33 C34 -23.8(8) . . . . ?
C32 C33 C34 C35 24.6(9) . . . . ?
C32 O2 C35 C34 1.0(8) . . . . ?
Ni1 O2 C35 C34 145.6(5) . . . . ?
C33 C34 C35 O2 -16.3(9) . . . . ?
C39 O3 C36 C37 -10.1(6) . . . . ?
Ni2 O3 C36 C37 125.7(4) . . . . ?
O3 C36 C37 C38 27.4(7) . . . . ?
C36 C37 C38 C39 -33.8(8) . . . . ?
C36 O3 C39 C38 -11.2(6) . . . . ?
Ni2 O3 C39 C38 -152.9(4) . . . . ?
C37 C38 C39 O3 27.7(7) . . . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4



