#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:47:34 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568017
loop_
_publ_author_name
'Yan, Zhengpeng'
'Chang, Guanru'
'Zou, Wenping'
'Luo, Gen'
'Dai, Shengyu'
_publ_section_title
;
 Synthesis of lightly branched ultrahigh-molecular-weight polyethylene
 using cationic benzocyclohexyl nickel catalysts
;
_journal_issue                   2
_journal_name_full               'Polymer Chemistry'
_journal_page_first              183
_journal_page_last               190
_journal_paper_doi               10.1039/D2PY01087A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C77 H70 Br2 Cl2 N2 Ni'
_chemical_formula_weight         1312.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.973(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8351(15)
_cell_length_b                   23.180(2)
_cell_length_c                   17.8789(18)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.201
_cell_volume                     6368.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31023
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11223
_refine_ls_number_restraints     1156
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0095P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                5010
_reflns_number_total             11223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2py01087a2.cif
_cod_data_source_block           211104d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568017.cif.
;
_cod_original_cell_volume        6368.3(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1568017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63709(3) 0.67019(2) 0.71856(3) 0.04977(18) Uani 1 1 d . . .
Br1 Br 0.70266(3) 0.70909(2) 0.83895(3) 0.07812(19) Uani 1 1 d . . .
Br2 Br 0.53898(3) 0.59333(2) 0.70279(3) 0.0822(2) Uani 1 1 d . . .
Cl1 Cl 0.50553(11) 0.91917(7) 0.49141(12) 0.1284(6) Uani 1 1 d D . .
Cl2 Cl 0.37207(13) 0.93174(9) 0.35187(13) 0.1717(8) Uani 1 1 d D . .
N1 N 0.71151(18) 0.65636(13) 0.6429(2) 0.0370(9) Uani 1 1 d . . .
N2 N 0.59600(18) 0.73568(13) 0.6467(2) 0.0387(9) Uani 1 1 d . . .
C1 C 0.7257(2) 0.68545(16) 0.5141(2) 0.0493(13) Uani 1 1 d . . .
H1A H 0.7682 0.6552 0.5202 0.074 Uiso 1 1 calc R . .
H1B H 0.7518 0.7213 0.5047 0.074 Uiso 1 1 calc R . .
H1C H 0.6778 0.6767 0.4713 0.074 Uiso 1 1 calc R . .
C2 C 0.6937(2) 0.69042(17) 0.5854(3) 0.0373(11) Uani 1 1 d . . .
C3 C 0.6336(2) 0.73950(18) 0.5903(3) 0.0407(12) Uani 1 1 d . . .
C4 C 0.6237(2) 0.78707(17) 0.5343(2) 0.0519(13) Uani 1 1 d . . .
H4A H 0.5824 0.8145 0.5445 0.078 Uiso 1 1 calc R . .
H4B H 0.6033 0.7721 0.4831 0.078 Uiso 1 1 calc R . .
H4C H 0.6789 0.8057 0.5389 0.078 Uiso 1 1 calc R . .
C5 C 0.7715(2) 0.60850(17) 0.6481(2) 0.0348(11) Uani 1 1 d . . .
C6 C 0.8542(3) 0.61503(17) 0.6972(2) 0.0363(11) Uani 1 1 d . . .
C7 C 0.9075(2) 0.56703(17) 0.7080(2) 0.0388(11) Uani 1 1 d . . .
H7 H 0.9625 0.5700 0.7412 0.047 Uiso 1 1 calc R . .
C8 C 0.8830(3) 0.51523(18) 0.6721(2) 0.0353(11) Uani 1 1 d . . .
C9 C 0.8024(3) 0.51004(18) 0.6199(3) 0.0414(11) Uani 1 1 d U . .
C10 C 0.7456(2) 0.55726(18) 0.6079(2) 0.0390(11) Uani 1 1 d U . .
C11 C 0.6559(2) 0.55290(18) 0.5537(3) 0.0569(13) Uani 1 1 d U . .
H11A H 0.6138 0.5704 0.5782 0.068 Uiso 1 1 calc R . .
H11B H 0.6555 0.5746 0.5073 0.068 Uiso 1 1 calc R . .
C12 C 0.6289(3) 0.4924(2) 0.5322(3) 0.0920(18) Uani 1 1 d DU . .
H12A H 0.6100 0.4747 0.5746 0.110 Uiso 1 1 calc R . .
H12B H 0.5794 0.4931 0.4880 0.110 Uiso 1 1 calc R . .
C13 C 0.6963(3) 0.45639(19) 0.5138(3) 0.0836(17) Uani 1 1 d DU . .
H13A H 0.7114 0.4715 0.4681 0.100 Uiso 1 1 calc R . .
H13B H 0.6738 0.4176 0.5022 0.100 Uiso 1 1 calc R . .
C14 C 0.7762(2) 0.45378(17) 0.5779(3) 0.0541(13) Uani 1 1 d U . .
H14A H 0.8241 0.4405 0.5573 0.065 Uiso 1 1 calc R . .
H14B H 0.7673 0.4253 0.6150 0.065 Uiso 1 1 calc R . .
C15 C 0.8836(2) 0.67223(18) 0.7371(2) 0.0406(11) Uani 1 1 d . . .
H15 H 0.8380 0.6835 0.7629 0.049 Uiso 1 1 calc R . .
C16 C 0.8885(2) 0.72017(19) 0.6811(3) 0.0453(12) Uani 1 1 d . . .
C17 C 0.9203(3) 0.7114(2) 0.6158(3) 0.0546(13) Uani 1 1 d . . .
H17 H 0.9402 0.6751 0.6061 0.066 Uiso 1 1 calc R . .
C18 C 0.9226(3) 0.7563(3) 0.5653(3) 0.0724(16) Uani 1 1 d . . .
H18 H 0.9424 0.7499 0.5211 0.087 Uiso 1 1 calc R . .
C19 C 0.8958(3) 0.8101(3) 0.5805(4) 0.086(2) Uani 1 1 d . . .
H19 H 0.8968 0.8403 0.5464 0.103 Uiso 1 1 calc R . .
C20 C 0.8676(3) 0.8196(2) 0.6454(4) 0.0804(19) Uani 1 1 d . . .
H20 H 0.8506 0.8564 0.6561 0.097 Uiso 1 1 calc R . .
C21 C 0.8639(3) 0.7753(2) 0.6956(3) 0.0639(15) Uani 1 1 d . . .
H21 H 0.8447 0.7826 0.7399 0.077 Uiso 1 1 calc R . .
C22 C 0.9660(3) 0.66690(19) 0.7999(3) 0.0500(12) Uani 1 1 d U . .
C23 C 0.9616(3) 0.6568(2) 0.8748(3) 0.0783(16) Uani 1 1 d U . .
H23 H 0.9077 0.6553 0.8867 0.094 Uiso 1 1 calc R . .
C24 C 1.0362(4) 0.6488(2) 0.9322(3) 0.0985(19) Uani 1 1 d U . .
H24 H 1.0319 0.6416 0.9823 0.118 Uiso 1 1 calc R . .
C25 C 1.1162(4) 0.6514(2) 0.9166(4) 0.0953(19) Uani 1 1 d U . .
H25 H 1.1663 0.6466 0.9559 0.114 Uiso 1 1 calc R . .
C26 C 1.1221(3) 0.6609(2) 0.8439(4) 0.0841(17) Uani 1 1 d U . .
H26 H 1.1764 0.6625 0.8326 0.101 Uiso 1 1 calc R . .
C27 C 1.0472(3) 0.66852(19) 0.7857(3) 0.0647(14) Uani 1 1 d U . .
H27 H 1.0523 0.6749 0.7356 0.078 Uiso 1 1 calc R . .
C28 C 0.9436(3) 0.46308(18) 0.6933(3) 0.0503(12) Uani 1 1 d U . .
H28 H 0.9065 0.4289 0.6906 0.060 Uiso 1 1 calc R . .
C29 C 0.9973(3) 0.46733(18) 0.7751(3) 0.0527(12) Uani 1 1 d U . .
C30 C 0.9553(3) 0.4611(2) 0.8340(3) 0.0728(15) Uani 1 1 d U . .
H30 H 0.8958 0.4540 0.8221 0.087 Uiso 1 1 calc R . .
C31 C 0.9996(4) 0.4653(2) 0.9095(4) 0.0901(18) Uani 1 1 d U . .
H31 H 0.9703 0.4601 0.9482 0.108 Uiso 1 1 calc R . .
C32 C 1.0852(4) 0.4767(2) 0.9280(4) 0.099(2) Uani 1 1 d U . .
H32 H 1.1147 0.4799 0.9795 0.119 Uiso 1 1 calc R . .
C33 C 1.1291(4) 0.4836(2) 0.8720(4) 0.0938(19) Uani 1 1 d U . .
H33 H 1.1884 0.4915 0.8851 0.113 Uiso 1 1 calc R . .
C34 C 1.0851(3) 0.4787(2) 0.7956(3) 0.0742(15) Uani 1 1 d U . .
H34 H 1.1153 0.4832 0.7574 0.089 Uiso 1 1 calc R . .
C35 C 1.0015(3) 0.4532(2) 0.6378(3) 0.0612(13) Uani 1 1 d U . .
C36 C 1.0403(3) 0.4970(2) 0.6093(3) 0.0913(17) Uani 1 1 d U . .
H36 H 1.0264 0.5348 0.6191 0.110 Uiso 1 1 calc R . .
C37 C 1.1013(4) 0.4868(3) 0.5652(4) 0.119(2) Uani 1 1 d U . .
H37 H 1.1295 0.5172 0.5475 0.142 Uiso 1 1 calc R . .
C38 C 1.1179(4) 0.4308(3) 0.5490(4) 0.119(2) Uani 1 1 d U . .
H38 H 1.1557 0.4234 0.5177 0.143 Uiso 1 1 calc R . .
C39 C 1.0811(4) 0.3865(3) 0.5772(4) 0.112(2) Uani 1 1 d U . .
H39 H 1.0949 0.3488 0.5669 0.134 Uiso 1 1 calc R . .
C40 C 1.0217(3) 0.3973(2) 0.6224(3) 0.0844(16) Uani 1 1 d U . .
H40 H 0.9959 0.3666 0.6421 0.101 Uiso 1 1 calc R . .
C41 C 0.5340(2) 0.77912(18) 0.6581(2) 0.0375(11) Uani 1 1 d . . .
C42 C 0.4462(2) 0.76583(17) 0.6338(2) 0.0364(11) Uani 1 1 d . . .
C43 C 0.3886(2) 0.80469(17) 0.6527(2) 0.0401(12) Uani 1 1 d . . .
H43 H 0.3295 0.7963 0.6383 0.048 Uiso 1 1 calc R . .
C44 C 0.4146(2) 0.85528(17) 0.6918(2) 0.0355(11) Uani 1 1 d . . .
C45 C 0.5031(2) 0.86926(17) 0.7123(2) 0.0381(11) Uani 1 1 d U . .
C46 C 0.5634(2) 0.83049(18) 0.6960(2) 0.0372(11) Uani 1 1 d U . .
C47 C 0.6603(2) 0.84284(18) 0.7196(3) 0.0571(13) Uani 1 1 d U . .
H47A H 0.6877 0.8150 0.7584 0.068 Uiso 1 1 calc R . .
H47B H 0.6845 0.8375 0.6751 0.068 Uiso 1 1 calc R . .
C48 C 0.6816(3) 0.9002(2) 0.7497(4) 0.123(2) Uani 1 1 d DU . .
H48A H 0.7360 0.8968 0.7885 0.148 Uiso 1 1 calc R . .
H48B H 0.6942 0.9226 0.7079 0.148 Uiso 1 1 calc R . .
C49 C 0.6281(3) 0.9337(2) 0.7816(3) 0.0964(18) Uani 1 1 d DU . .
H49A H 0.6415 0.9738 0.7741 0.116 Uiso 1 1 calc R . .
H49B H 0.6426 0.9266 0.8367 0.116 Uiso 1 1 calc R . .
C50 C 0.5326(2) 0.92564(17) 0.7522(2) 0.0504(12) Uani 1 1 d U . .
H50A H 0.5107 0.9567 0.7165 0.060 Uiso 1 1 calc R . .
H50B H 0.5058 0.9296 0.7953 0.060 Uiso 1 1 calc R . .
C51 C 0.4152(2) 0.71237(17) 0.5866(2) 0.0412(11) Uani 1 1 d U . .
H51 H 0.4528 0.6808 0.6117 0.049 Uiso 1 1 calc R . .
C52 C 0.3222(3) 0.69439(19) 0.5861(3) 0.0494(12) Uani 1 1 d U . .
C53 C 0.3094(3) 0.6637(2) 0.6474(3) 0.0728(15) Uani 1 1 d U . .
H53 H 0.3565 0.6549 0.6881 0.087 Uiso 1 1 calc R . .
C54 C 0.2255(4) 0.6454(2) 0.6496(3) 0.0919(18) Uani 1 1 d U . .
H54 H 0.2171 0.6242 0.6914 0.110 Uiso 1 1 calc R . .
C55 C 0.1573(3) 0.6585(2) 0.5910(4) 0.0861(18) Uani 1 1 d U . .
H55 H 0.1018 0.6460 0.5921 0.103 Uiso 1 1 calc R . .
C56 C 0.1689(3) 0.6892(2) 0.5314(3) 0.0860(18) Uani 1 1 d U . .
H56 H 0.1212 0.6987 0.4916 0.103 Uiso 1 1 calc R . .
C57 C 0.2514(3) 0.7074(2) 0.5278(3) 0.0688(14) Uani 1 1 d U . .
H57 H 0.2586 0.7284 0.4855 0.083 Uiso 1 1 calc R . .
C58 C 0.4297(2) 0.7173(2) 0.5057(3) 0.0457(12) Uani 1 1 d U . .
C59 C 0.4706(2) 0.6732(2) 0.4768(3) 0.0604(13) Uani 1 1 d U . .
H59 H 0.4870 0.6400 0.5058 0.072 Uiso 1 1 calc R . .
C60 C 0.4875(3) 0.6781(3) 0.4041(3) 0.0724(16) Uani 1 1 d U . .
H60 H 0.5146 0.6479 0.3847 0.087 Uiso 1 1 calc R . .
C61 C 0.4647(3) 0.7267(3) 0.3616(3) 0.0839(18) Uani 1 1 d U . .
H61 H 0.4782 0.7300 0.3140 0.101 Uiso 1 1 calc R . .
C62 C 0.4227(3) 0.7705(2) 0.3876(3) 0.0769(16) Uani 1 1 d U . .
H62 H 0.4050 0.8029 0.3573 0.092 Uiso 1 1 calc R . .
C63 C 0.4062(3) 0.7660(2) 0.4611(3) 0.0635(14) Uani 1 1 d U . .
H63 H 0.3790 0.7963 0.4800 0.076 Uiso 1 1 calc R . .
C64 C 0.3477(2) 0.89473(17) 0.7148(2) 0.0437(11) Uani 1 1 d U . .
H64 H 0.3743 0.9085 0.7670 0.052 Uiso 1 1 calc R . .
C65 C 0.3254(2) 0.9475(2) 0.6649(3) 0.0478(12) Uani 1 1 d U . .
C66 C 0.2891(3) 0.9942(2) 0.6931(3) 0.0646(14) Uani 1 1 d U . .
H66 H 0.2805 0.9931 0.7428 0.077 Uiso 1 1 calc R . .
C67 C 0.2652(3) 1.0429(2) 0.6477(4) 0.0754(16) Uani 1 1 d U . .
H67 H 0.2400 1.0740 0.6671 0.090 Uiso 1 1 calc R . .
C68 C 0.2777(3) 1.0459(2) 0.5766(4) 0.0825(17) Uani 1 1 d U . .
H68 H 0.2625 1.0791 0.5473 0.099 Uiso 1 1 calc R . .
C69 C 0.3132(3) 0.9997(3) 0.5471(3) 0.0864(17) Uani 1 1 d U . .
H69 H 0.3213 1.0012 0.4973 0.104 Uiso 1 1 calc R . .
C70 C 0.3366(3) 0.9509(2) 0.5915(3) 0.0636(14) Uani 1 1 d U . .
H70 H 0.3606 0.9197 0.5712 0.076 Uiso 1 1 calc R . .
C71 C 0.2652(3) 0.86243(18) 0.7194(3) 0.0454(12) Uani 1 1 d U . .
C72 C 0.2576(3) 0.83871(19) 0.7879(3) 0.0598(13) Uani 1 1 d U . .
H72 H 0.3033 0.8422 0.8315 0.072 Uiso 1 1 calc R . .
C73 C 0.1828(3) 0.8096(2) 0.7929(3) 0.0747(16) Uani 1 1 d U . .
H73 H 0.1778 0.7943 0.8397 0.090 Uiso 1 1 calc R . .
C74 C 0.1175(3) 0.8037(2) 0.7294(4) 0.0759(17) Uani 1 1 d U . .
H74 H 0.0666 0.7849 0.7328 0.091 Uiso 1 1 calc R . .
C75 C 0.1249(3) 0.8250(2) 0.6599(3) 0.0748(15) Uani 1 1 d U . .
H75 H 0.0807 0.8192 0.6157 0.090 Uiso 1 1 calc R . .
C76 C 0.1983(3) 0.85521(19) 0.6559(3) 0.0623(14) Uani 1 1 d U . .
H76 H 0.2025 0.8710 0.6092 0.075 Uiso 1 1 calc R . .
C77 C 0.4816(4) 0.9320(3) 0.3945(3) 0.139(3) Uani 1 1 d D . .
H77A H 0.5098 0.9029 0.3700 0.166 Uiso 1 1 calc R . .
H77B H 0.5055 0.9692 0.3856 0.166 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 80.88(14) . . ?
N2 Ni1 Br1 107.69(10) . . ?
N1 Ni1 Br1 118.49(9) . . ?
N2 Ni1 Br2 113.51(9) . . ?
N1 Ni1 Br2 106.04(9) . . ?
Br1 Ni1 Br2 122.74(3) . . ?
C2 N1 C5 122.8(3) . . ?
C2 N1 Ni1 113.0(3) . . ?
C5 N1 Ni1 123.9(3) . . ?
C3 N2 C41 121.1(3) . . ?
C3 N2 Ni1 114.5(3) . . ?
C41 N2 Ni1 124.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.1(4) . . ?
N1 C2 C3 116.4(4) . . ?
C1 C2 C3 117.5(4) . . ?
N2 C3 C4 126.0(4) . . ?
N2 C3 C2 114.3(4) . . ?
C4 C3 C2 119.6(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 . . ?
C10 C5 C6 121.9(4) . . ?
C10 C5 N1 120.8(4) . . ?
C6 C5 N1 117.2(4) . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 C15 121.9(4) . . ?
C5 C6 C15 121.5(4) . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 C28 119.0(4) . . ?
C9 C8 C28 121.0(4) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 C14 120.3(4) . . ?
C10 C9 C14 120.6(4) . . ?
C5 C10 C9 119.2(4) . . ?
C5 C10 C11 119.9(4) . . ?
C9 C10 C11 120.9(4) . . ?
C12 C11 C10 113.2(4) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 114.7(4) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 112.5(4) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C9 115.3(4) . . ?
C13 C14 H14A 108.4 . . ?
C9 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C9 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C22 C15 C16 112.3(3) . . ?
C22 C15 C6 112.9(4) . . ?
C16 C15 C6 112.8(4) . . ?
C22 C15 H15 106.0 . . ?
C16 C15 H15 106.0 . . ?
C6 C15 H15 106.0 . . ?
C21 C16 C17 117.9(5) . . ?
C21 C16 C15 119.7(5) . . ?
C17 C16 C15 122.4(4) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.9(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 116.9(5) . . ?
C27 C22 C15 122.9(4) . . ?
C23 C22 C15 120.0(4) . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 122.0(5) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C35 110.8(4) . . ?
C29 C28 C8 111.2(4) . . ?
C35 C28 C8 113.3(4) . . ?
C29 C28 H28 107.1 . . ?
C35 C28 H28 107.1 . . ?
C8 C28 H28 107.1 . . ?
C34 C29 C30 117.2(5) . . ?
C34 C29 C28 124.7(5) . . ?
C30 C29 C28 118.0(5) . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 119.6(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 121.1(5) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C40 119.0(5) . . ?
C36 C35 C28 122.3(4) . . ?
C40 C35 C28 118.4(5) . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 118.1(6) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C39 C38 C37 121.8(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.5(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.2(5) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C46 122.2(4) . . ?
C42 C41 N2 117.5(4) . . ?
C46 C41 N2 120.2(3) . . ?
C43 C42 C41 116.7(4) . . ?
C43 C42 C51 121.8(4) . . ?
C41 C42 C51 121.4(4) . . ?
C44 C43 C42 123.2(4) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C43 C44 C45 119.2(4) . . ?
C43 C44 C64 120.4(3) . . ?
C45 C44 C64 120.4(4) . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 C50 120.6(3) . . ?
C44 C45 C50 120.1(4) . . ?
C45 C46 C41 119.3(3) . . ?
C45 C46 C47 121.2(4) . . ?
C41 C46 C47 119.5(4) . . ?
C48 C47 C46 114.0(4) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 124.4(5) . . ?
C49 C48 H48A 106.2 . . ?
C47 C48 H48A 106.2 . . ?
C49 C48 H48B 106.2 . . ?
C47 C48 H48B 106.2 . . ?
H48A C48 H48B 106.4 . . ?
C48 C49 C50 117.4(4) . . ?
C48 C49 H49A 108.0 . . ?
C50 C49 H49A 108.0 . . ?
C48 C49 H49B 108.0 . . ?
C50 C49 H49B 108.0 . . ?
H49A C49 H49B 107.2 . . ?
C49 C50 C45 116.6(3) . . ?
C49 C50 H50A 108.1 . . ?
C45 C50 H50A 108.1 . . ?
C49 C50 H50B 108.1 . . ?
C45 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
C42 C51 C58 111.4(3) . . ?
C42 C51 C52 114.1(3) . . ?
C58 C51 C52 112.4(3) . . ?
C42 C51 H51 106.1 . . ?
C58 C51 H51 106.1 . . ?
C52 C51 H51 106.1 . . ?
C53 C52 C57 118.3(4) . . ?
C53 C52 C51 117.9(5) . . ?
C57 C52 C51 123.8(4) . . ?
C52 C53 C54 120.4(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C54 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.8(6) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 120.4(5) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C59 C58 C63 118.4(5) . . ?
C59 C58 C51 119.6(4) . . ?
C63 C58 C51 122.0(4) . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 121.0(6) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 118.8(5) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C58 C63 C62 121.1(5) . . ?
C58 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65 C64 C71 110.5(3) . . ?
C65 C64 C44 113.8(3) . . ?
C71 C64 C44 112.3(3) . . ?
C65 C64 H64 106.6 . . ?
C71 C64 H64 106.6 . . ?
C44 C64 H64 106.6 . . ?
C70 C65 C66 117.9(5) . . ?
C70 C65 C64 123.4(4) . . ?
C66 C65 C64 118.7(4) . . ?
C65 C66 C67 120.3(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 121.1(6) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 119.7(6) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 119.7(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C65 C70 C69 121.4(5) . . ?
C65 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C76 C71 C72 118.4(4) . . ?
C76 C71 C64 121.2(4) . . ?
C72 C71 C64 120.3(4) . . ?
C71 C72 C73 120.8(5) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 119.4(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 119.3(5) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C71 C76 C75 121.1(5) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
Cl1 C77 Cl2 113.7(3) . . ?
Cl1 C77 H77A 108.8 . . ?
Cl2 C77 H77A 108.8 . . ?
Cl1 C77 H77B 108.8 . . ?
Cl2 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.994(3) . ?
Ni1 N1 2.023(3) . ?
Ni1 Br1 2.3335(8) . ?
Ni1 Br2 2.3358(8) . ?
Cl1 C77 1.708(5) . ?
Cl2 C77 1.718(5) . ?
N1 C2 1.272(4) . ?
N1 C5 1.449(4) . ?
N2 C3 1.291(4) . ?
N2 C41 1.454(4) . ?
C1 C2 1.487(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.499(5) . ?
C3 C4 1.471(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.397(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.382(5) . ?
C6 C15 1.524(5) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(5) . ?
C8 C28 1.533(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.512(5) . ?
C10 C11 1.517(5) . ?
C11 C12 1.490(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.454(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.490(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C22 1.506(5) . ?
C15 C16 1.511(5) . ?
C15 H15 0.9800 . ?
C16 C21 1.378(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.370(5) . ?
C22 C23 1.378(6) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.343(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.506(6) . ?
C28 C35 1.523(5) . ?
C28 H28 0.9800 . ?
C29 C34 1.375(5) . ?
C29 C30 1.383(5) . ?
C30 C31 1.365(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.341(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.359(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.348(6) . ?
C35 C40 1.379(6) . ?
C36 C37 1.408(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.338(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.403(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.388(5) . ?
C41 C46 1.393(5) . ?
C42 C43 1.380(4) . ?
C42 C51 1.512(5) . ?
C43 C44 1.376(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.399(4) . ?
C44 C64 1.529(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.508(5) . ?
C46 C47 1.517(4) . ?
C47 C48 1.443(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.371(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.487(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C58 1.523(5) . ?
C51 C52 1.529(5) . ?
C51 H51 0.9800 . ?
C52 C53 1.362(5) . ?
C52 C57 1.367(5) . ?
C53 C54 1.404(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.346(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.332(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.376(5) . ?
C58 C63 1.380(5) . ?
C59 C60 1.392(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.358(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.357(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.403(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.504(5) . ?
C64 C71 1.526(5) . ?
C64 H64 0.9800 . ?
C65 C70 1.368(5) . ?
C65 C66 1.378(5) . ?
C66 C67 1.390(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.334(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.374(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.381(6) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.362(5) . ?
C71 C72 1.374(5) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.346(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.369(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.373(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C2 -5.1(3) . . . . ?
Br1 Ni1 N1 C2 -110.3(3) . . . . ?
Br2 Ni1 N1 C2 106.9(3) . . . . ?
N2 Ni1 N1 C5 -178.1(3) . . . . ?
Br1 Ni1 N1 C5 76.7(3) . . . . ?
Br2 Ni1 N1 C5 -66.1(3) . . . . ?
N1 Ni1 N2 C3 -1.0(3) . . . . ?
Br1 Ni1 N2 C3 116.1(3) . . . . ?
Br2 Ni1 N2 C3 -104.6(3) . . . . ?
N1 Ni1 N2 C41 -176.3(3) . . . . ?
Br1 Ni1 N2 C41 -59.2(3) . . . . ?
Br2 Ni1 N2 C41 80.1(3) . . . . ?
C5 N1 C2 C1 3.8(6) . . . . ?
Ni1 N1 C2 C1 -169.2(3) . . . . ?
C5 N1 C2 C3 -177.3(3) . . . . ?
Ni1 N1 C2 C3 9.7(4) . . . . ?
C41 N2 C3 C4 3.2(6) . . . . ?
Ni1 N2 C3 C4 -172.3(3) . . . . ?
C41 N2 C3 C2 -178.4(3) . . . . ?
Ni1 N2 C3 C2 6.1(4) . . . . ?
N1 C2 C3 N2 -10.8(5) . . . . ?
C1 C2 C3 N2 168.2(4) . . . . ?
N1 C2 C3 C4 167.7(4) . . . . ?
C1 C2 C3 C4 -13.3(5) . . . . ?
C2 N1 C5 C10 -78.5(5) . . . . ?
Ni1 N1 C5 C10 93.8(4) . . . . ?
C2 N1 C5 C6 104.2(5) . . . . ?
Ni1 N1 C5 C6 -83.5(4) . . . . ?
C10 C5 C6 C7 -4.0(6) . . . . ?
N1 C5 C6 C7 173.3(3) . . . . ?
C10 C5 C6 C15 176.4(4) . . . . ?
N1 C5 C6 C15 -6.3(5) . . . . ?
C5 C6 C7 C8 1.2(6) . . . . ?
C15 C6 C7 C8 -179.2(4) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C6 C7 C8 C28 -174.7(3) . . . . ?
C7 C8 C9 C10 -3.3(6) . . . . ?
C28 C8 C9 C10 173.8(3) . . . . ?
C7 C8 C9 C14 177.8(4) . . . . ?
C28 C8 C9 C14 -5.2(6) . . . . ?
C6 C5 C10 C9 3.2(6) . . . . ?
N1 C5 C10 C9 -174.0(3) . . . . ?
C6 C5 C10 C11 -178.5(3) . . . . ?
N1 C5 C10 C11 4.3(6) . . . . ?
C8 C9 C10 C5 0.5(6) . . . . ?
C14 C9 C10 C5 179.5(4) . . . . ?
C8 C9 C10 C11 -177.8(4) . . . . ?
C14 C9 C10 C11 1.1(6) . . . . ?
C5 C10 C11 C12 -164.3(4) . . . . ?
C9 C10 C11 C12 14.0(6) . . . . ?
C10 C11 C12 C13 -43.4(6) . . . . ?
C11 C12 C13 C14 57.0(6) . . . . ?
C12 C13 C14 C9 -39.7(6) . . . . ?
C8 C9 C14 C13 -169.5(4) . . . . ?
C10 C9 C14 C13 11.6(6) . . . . ?
C7 C6 C15 C22 -11.9(6) . . . . ?
C5 C6 C15 C22 167.7(4) . . . . ?
C7 C6 C15 C16 116.8(4) . . . . ?
C5 C6 C15 C16 -63.6(5) . . . . ?
C22 C15 C16 C21 -88.6(5) . . . . ?
C6 C15 C16 C21 142.4(4) . . . . ?
C22 C15 C16 C17 88.9(5) . . . . ?
C6 C15 C16 C17 -40.1(5) . . . . ?
C21 C16 C17 C18 -3.4(6) . . . . ?
C15 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C17 C16 C21 C20 2.6(7) . . . . ?
C15 C16 C21 C20 -179.8(4) . . . . ?
C16 C15 C22 C27 -44.9(6) . . . . ?
C6 C15 C22 C27 84.1(5) . . . . ?
C16 C15 C22 C23 138.8(5) . . . . ?
C6 C15 C22 C23 -92.3(5) . . . . ?
C27 C22 C23 C24 0.1(8) . . . . ?
C15 C22 C23 C24 176.6(5) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C24 C25 C26 C27 0.5(9) . . . . ?
C23 C22 C27 C26 -0.6(7) . . . . ?
C15 C22 C27 C26 -177.1(5) . . . . ?
C25 C26 C27 C22 0.3(9) . . . . ?
C7 C8 C28 C29 28.6(5) . . . . ?
C9 C8 C28 C29 -148.5(4) . . . . ?
C7 C8 C28 C35 -97.0(5) . . . . ?
C9 C8 C28 C35 86.0(5) . . . . ?
C35 C28 C29 C34 18.6(6) . . . . ?
C8 C28 C29 C34 -108.3(5) . . . . ?
C35 C28 C29 C30 -163.4(4) . . . . ?
C8 C28 C29 C30 69.6(5) . . . . ?
C34 C29 C30 C31 -1.0(7) . . . . ?
C28 C29 C30 C31 -179.1(5) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C30 C29 C34 C33 0.1(7) . . . . ?
C28 C29 C34 C33 178.1(5) . . . . ?
C32 C33 C34 C29 0.4(9) . . . . ?
C29 C28 C35 C36 -84.6(6) . . . . ?
C8 C28 C35 C36 41.1(7) . . . . ?
C29 C28 C35 C40 88.8(5) . . . . ?
C8 C28 C35 C40 -145.5(4) . . . . ?
C40 C35 C36 C37 -0.7(8) . . . . ?
C28 C35 C36 C37 172.7(5) . . . . ?
C35 C36 C37 C38 2.6(9) . . . . ?
C36 C37 C38 C39 -3.4(11) . . . . ?
C37 C38 C39 C40 2.2(11) . . . . ?
C36 C35 C40 C39 -0.6(8) . . . . ?
C28 C35 C40 C39 -174.2(5) . . . . ?
C38 C39 C40 C35 -0.1(9) . . . . ?
C3 N2 C41 C42 101.3(4) . . . . ?
Ni1 N2 C41 C42 -83.7(4) . . . . ?
C3 N2 C41 C46 -82.2(5) . . . . ?
Ni1 N2 C41 C46 92.8(4) . . . . ?
C46 C41 C42 C43 -3.5(6) . . . . ?
N2 C41 C42 C43 173.0(3) . . . . ?
C46 C41 C42 C51 174.5(4) . . . . ?
N2 C41 C42 C51 -9.0(6) . . . . ?
C41 C42 C43 C44 1.7(6) . . . . ?
C51 C42 C43 C44 -176.3(4) . . . . ?
C42 C43 C44 C45 1.4(6) . . . . ?
C42 C43 C44 C64 -176.5(4) . . . . ?
C43 C44 C45 C46 -2.9(6) . . . . ?
C64 C44 C45 C46 175.0(4) . . . . ?
C43 C44 C45 C50 177.4(4) . . . . ?
C64 C44 C45 C50 -4.6(6) . . . . ?
C44 C45 C46 C41 1.3(6) . . . . ?
C50 C45 C46 C41 -179.1(4) . . . . ?
C44 C45 C46 C47 -177.9(4) . . . . ?
C50 C45 C46 C47 1.7(6) . . . . ?
C42 C41 C46 C45 2.0(6) . . . . ?
N2 C41 C46 C45 -174.4(3) . . . . ?
C42 C41 C46 C47 -178.7(4) . . . . ?
N2 C41 C46 C47 4.8(6) . . . . ?
C45 C46 C47 C48 -7.9(6) . . . . ?
C41 C46 C47 C48 172.8(5) . . . . ?
C46 C47 C48 C49 23.2(8) . . . . ?
C47 C48 C49 C50 -30.3(9) . . . . ?
C48 C49 C50 C45 20.9(7) . . . . ?
C46 C45 C50 C49 -7.7(6) . . . . ?
C44 C45 C50 C49 171.9(4) . . . . ?
C43 C42 C51 C58 108.4(4) . . . . ?
C41 C42 C51 C58 -69.5(5) . . . . ?
C43 C42 C51 C52 -20.1(6) . . . . ?
C41 C42 C51 C52 162.0(4) . . . . ?
C42 C51 C52 C53 -81.4(5) . . . . ?
C58 C51 C52 C53 150.5(4) . . . . ?
C42 C51 C52 C57 98.6(5) . . . . ?
C58 C51 C52 C57 -29.5(6) . . . . ?
C57 C52 C53 C54 0.9(7) . . . . ?
C51 C52 C53 C54 -179.1(4) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C54 C55 C56 -0.7(9) . . . . ?
C54 C55 C56 C57 1.2(9) . . . . ?
C53 C52 C57 C56 -0.4(7) . . . . ?
C51 C52 C57 C56 179.7(4) . . . . ?
C55 C56 C57 C52 -0.7(8) . . . . ?
C42 C51 C58 C59 129.9(4) . . . . ?
C52 C51 C58 C59 -100.6(4) . . . . ?
C42 C51 C58 C63 -47.3(5) . . . . ?
C52 C51 C58 C63 82.2(5) . . . . ?
C63 C58 C59 C60 0.0(6) . . . . ?
C51 C58 C59 C60 -177.3(4) . . . . ?
C58 C59 C60 C61 0.8(7) . . . . ?
C59 C60 C61 C62 -2.2(8) . . . . ?
C60 C61 C62 C63 2.8(8) . . . . ?
C59 C58 C63 C62 0.6(7) . . . . ?
C51 C58 C63 C62 177.8(4) . . . . ?
C61 C62 C63 C58 -2.0(7) . . . . ?
C43 C44 C64 C65 -103.8(5) . . . . ?
C45 C44 C64 C65 78.3(5) . . . . ?
C43 C44 C64 C71 22.6(5) . . . . ?
C45 C44 C64 C71 -155.3(4) . . . . ?
C71 C64 C65 C70 -104.8(5) . . . . ?
C44 C64 C65 C70 22.6(6) . . . . ?
C71 C64 C65 C66 73.0(5) . . . . ?
C44 C64 C65 C66 -159.6(4) . . . . ?
C70 C65 C66 C67 -0.1(7) . . . . ?
C64 C65 C66 C67 -178.0(4) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C66 C67 C68 C69 1.4(8) . . . . ?
C67 C68 C69 C70 -0.9(8) . . . . ?
C66 C65 C70 C69 0.6(7) . . . . ?
C64 C65 C70 C69 178.3(4) . . . . ?
C68 C69 C70 C65 0.0(8) . . . . ?
C65 C64 C71 C76 41.5(5) . . . . ?
C44 C64 C71 C76 -86.7(5) . . . . ?
C65 C64 C71 C72 -140.0(4) . . . . ?
C44 C64 C71 C72 91.8(4) . . . . ?
C76 C71 C72 C73 -1.9(6) . . . . ?
C64 C71 C72 C73 179.6(4) . . . . ?
C71 C72 C73 C74 1.2(7) . . . . ?
C72 C73 C74 C75 1.4(8) . . . . ?
C73 C74 C75 C76 -3.1(8) . . . . ?
C72 C71 C76 C75 0.1(7) . . . . ?
C64 C71 C76 C75 178.6(4) . . . . ?
C74 C75 C76 C71 2.4(7) . . . . ?
