#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:04:29 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558168.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_1558168
loop_
_publ_author_name
'Hu, Xiaoqiang'
'Wang, Chaoqun'
'Jian, Zhongbao'
_publ_section_title
;
 Comprehensive studies of the ligand electronic effect on unsymmetrical
 α-diimine nickel(ii) promoted ethylene (co)polymerizations
;
_journal_issue                   24
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4005
_journal_page_last               4012
_journal_paper_doi               10.1039/D0PY00536C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C72 H52 Br2 F4 N2 Ni O'
_chemical_formula_sum            'C72 H52 Br2 F4 N2 Ni O'
_chemical_formula_weight         1255.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-04 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.384(3)
_cell_angle_beta                 95.778(3)
_cell_angle_gamma                100.036(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6968(8)
_cell_length_b                   14.6139(10)
_cell_length_c                   20.2591(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.008
_cell_measurement_theta_min      3.080
_cell_volume                     3382.3(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23727
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        59.008
_diffrn_reflns_theta_max         59.008
_diffrn_reflns_theta_min         3.080
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7592.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+6.8970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8630
_reflns_number_total             9503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00536c2.cif
_cod_data_source_block           cu_191123ahxq_0m_sq
_cod_depositor_comments
;Adding full bibliography for 1558167--1558168.cif.

 Adding full bibliography for 1558167--1558168.cif.
;
_cod_database_code               1558168
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00Z(H00Z), C012(H012), C018(H018), C01S(H01T)
2.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01T(H01U), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C020(H020), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02D), C02B(H02E), C02C(H02F),
 C02F(H02J), C02G(H02K), C02H(H02L), C02I(H02M)
2.c Idealised Me refined as rotating group:
 C01E(H01B,H01E,H01F), C01R(H01L,H01R,H01S), C022(H02A,H02B,H02C), C02E(H02G,
 H02H,H02I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br01 Br 0.41996(3) 0.25860(3) 0.61967(2) 0.04493(12) Uani 1 1 d . . . . .
Br02 Br 0.75598(3) 0.26155(3) 0.70944(2) 0.04426(11) Uani 1 1 d . . . . .
Ni03 Ni 0.57107(5) 0.30187(4) 0.70515(3) 0.03018(14) Uani 1 1 d . . . . .
O00A O 0.70391(19) 0.78502(15) 0.63758(11) 0.0317(5) Uani 1 1 d . . . . .
F00B F 0.7273(2) 0.48053(16) 1.08955(11) 0.0537(6) Uani 1 1 d . . . . .
F00D F 1.0203(2) -0.02211(17) 0.89825(13) 0.0666(7) Uani 1 1 d . . . . .
F00E F 0.0209(2) 0.40199(18) 0.91127(14) 0.0680(7) Uani 1 1 d . . . . .
N00F N 0.5788(2) 0.43518(17) 0.73941(12) 0.0242(6) Uani 1 1 d . . . . .
F00G F -0.0189(2) -0.12840(19) 0.60349(14) 0.0796(8) Uani 1 1 d . . . . .
N00H N 0.5048(2) 0.27836(18) 0.79233(12) 0.0263(6) Uani 1 1 d . . . . .
C00J C 0.5589(3) 0.6515(2) 0.65242(15) 0.0259(7) Uani 1 1 d . . . . .
C00K C 0.7593(3) 0.6531(2) 0.68918(15) 0.0249(7) Uani 1 1 d . . . . .
C00L C 0.6139(3) 0.5207(2) 0.70749(14) 0.0236(7) Uani 1 1 d . . . . .
C00M C 0.7310(3) 0.5650(2) 0.71296(14) 0.0237(7) Uani 1 1 d . . . . .
C00N C 0.6744(3) 0.6966(2) 0.65912(15) 0.0253(7) Uani 1 1 d . . . . .
C00O C 0.5287(3) 0.5633(2) 0.67545(15) 0.0252(7) Uani 1 1 d . . . . .
C00P C 0.9254(3) 0.6933(2) 0.77405(15) 0.0272(7) Uani 1 1 d . . . . .
C00Q C 0.8995(3) 0.6046(2) 0.79734(15) 0.0265(7) Uani 1 1 d . . . . .
C00R C 0.4710(3) 0.1885(2) 0.81890(16) 0.0295(7) Uani 1 1 d . . . . .
C00S C 0.3969(3) 0.5262(2) 0.66309(15) 0.0268(7) Uani 1 1 d . . . . .
H00S H 0.374117 0.462460 0.678408 0.032 Uiso 1 1 calc R . . . .
C00T C 0.3940(3) 0.6203(2) 0.56755(16) 0.0295(7) Uani 1 1 d . . . . .
C00U C 0.3629(3) 0.5308(2) 0.58848(16) 0.0288(7) Uani 1 1 d . . . . .
C00V C 0.8388(3) 0.5296(2) 0.74310(15) 0.0251(7) Uani 1 1 d . . . . .
H00V H 0.819883 0.466312 0.759781 0.030 Uiso 1 1 calc R . . . .
C00W C 0.6888(3) 0.2812(2) 0.93247(16) 0.0306(7) Uani 1 1 d . . . . .
C00X C 0.3725(3) 0.6887(2) 0.67722(16) 0.0293(7) Uani 1 1 d . . . . .
C00Y C 0.9484(3) 0.6226(2) 0.66567(15) 0.0269(7) Uani 1 1 d . . . . .
C00Z C 0.6792(3) 0.2077(2) 0.87513(16) 0.0308(7) Uani 1 1 d . . . . .
H00Z H 0.697289 0.242132 0.835160 0.037 Uiso 1 1 calc R . . . .
C010 C 0.9209(3) 0.5338(2) 0.68813(15) 0.0262(7) Uani 1 1 d . . . . .
C011 C 0.2660(3) 0.5850(3) 0.74712(16) 0.0346(8) Uani 1 1 d . . . . .
H011 H 0.244719 0.524499 0.761889 0.041 Uiso 1 1 calc R . . . .
C012 C 0.8898(3) 0.6942(2) 0.69995(15) 0.0264(7) Uani 1 1 d . . . . .
H012 H 0.908776 0.757561 0.683274 0.032 Uiso 1 1 calc R . . . .
C013 C 0.3409(3) 0.5995(2) 0.69852(15) 0.0294(7) Uani 1 1 d . . . . .
C014 C 0.5549(3) 0.1532(2) 0.85889(16) 0.0310(7) Uani 1 1 d . . . . .
C015 C 0.7692(3) 0.1439(2) 0.88452(16) 0.0336(8) Uani 1 1 d . . . . .
C016 C 0.9819(3) 0.7681(2) 0.81659(16) 0.0317(8) Uani 1 1 d . . . . .
H016 H 0.997851 0.828596 0.801038 0.038 Uiso 1 1 calc R . . . .
C017 C 0.4957(3) 0.3533(2) 0.82583(15) 0.0285(7) Uani 1 1 d . . . . .
C018 C 0.4551(3) 0.6915(2) 0.62309(16) 0.0305(7) Uani 1 1 d . . . . .
H018 H 0.477934 0.755177 0.607719 0.037 Uiso 1 1 calc R . . . .
C019 C 1.0211(3) 0.6391(2) 0.61618(16) 0.0314(8) Uani 1 1 d . . . . .
H019 H 1.040151 0.699751 0.601326 0.038 Uiso 1 1 calc R . . . .
C01A C 0.3053(3) 0.4590(3) 0.54401(17) 0.0342(8) Uani 1 1 d . . . . .
H01A H 0.284817 0.397933 0.557987 0.041 Uiso 1 1 calc R . . . .
C01B C 0.5384(3) 0.4431(2) 0.79624(15) 0.0266(7) Uani 1 1 d . . . . .
C01C C 0.9331(3) 0.5911(2) 0.86299(16) 0.0305(7) Uani 1 1 d . . . . .
H01C H 0.916252 0.530880 0.878840 0.037 Uiso 1 1 calc R . . . .
C01D C 0.9655(3) 0.4605(2) 0.66055(16) 0.0307(7) Uani 1 1 d . . . . .
H01D H 0.946991 0.399855 0.675561 0.037 Uiso 1 1 calc R . . . .
C01E C 0.4450(3) 0.3586(3) 0.89109(16) 0.0350(8) Uani 1 1 d . . . . .
H01B H 0.374535 0.386415 0.885378 0.052 Uiso 1 1 calc GR . . . .
H01E H 0.502583 0.397090 0.924513 0.052 Uiso 1 1 calc GR . . . .
H01F H 0.424760 0.295714 0.905837 0.052 Uiso 1 1 calc GR . . . .
C01F C 0.3567(3) 0.1392(2) 0.80434(16) 0.0349(8) Uani 1 1 d . . . . .
C01G C 1.0380(3) 0.4772(3) 0.61034(17) 0.0370(8) Uani 1 1 d . . . . .
H01G H 1.068528 0.427183 0.590892 0.044 Uiso 1 1 calc R . . . .
C01H C 0.3284(3) 0.7628(3) 0.70381(18) 0.0381(8) Uani 1 1 d . . . . .
H01H H 0.349564 0.823382 0.689109 0.046 Uiso 1 1 calc R . . . .
C01I C 0.7510(3) 0.3700(2) 0.92849(17) 0.0356(8) Uani 1 1 d . . . . .
H01I H 0.785282 0.384731 0.889000 0.043 Uiso 1 1 calc R . . . .
C01J C 0.5210(3) 0.0692(2) 0.88573(17) 0.0373(8) Uani 1 1 d . . . . .
H01J H 0.577487 0.044778 0.913124 0.045 Uiso 1 1 calc R . . . .
C01K C 1.0660(3) 0.5648(3) 0.58843(17) 0.0362(8) Uani 1 1 d . . . . .
H01K H 1.115978 0.574870 0.554380 0.043 Uiso 1 1 calc R . . . .
C01L C 0.1982(3) 0.2358(3) 0.80220(18) 0.0389(9) Uani 1 1 d . . . . .
C01M C 0.6380(3) 0.2620(2) 0.99083(17) 0.0378(8) Uani 1 1 d . . . . .
H01M H 0.593367 0.201871 0.994202 0.045 Uiso 1 1 calc R . . . .
C01N C 0.3673(3) 0.6375(3) 0.50177(16) 0.0351(8) Uani 1 1 d . . . . .
H01N H 0.389403 0.698100 0.487299 0.042 Uiso 1 1 calc R . . . .
C01O C 0.9917(3) 0.6666(3) 0.90563(17) 0.0386(9) Uani 1 1 d . . . . .
H01O H 1.015345 0.657704 0.950690 0.046 Uiso 1 1 calc R . . . .
C01P C 0.3286(3) 0.0545(3) 0.83294(18) 0.0420(9) Uani 1 1 d . . . . .
H01P H 0.251361 0.019898 0.823389 0.050 Uiso 1 1 calc R . . . .
C01Q C 1.0156(3) 0.7541(3) 0.88294(17) 0.0388(9) Uani 1 1 d . . . . .
H01Q H 1.055220 0.805291 0.912485 0.047 Uiso 1 1 calc R . . . .
C01R C 0.7152(3) 0.7829(3) 0.56749(18) 0.0446(9) Uani 1 1 d . . . . .
H01L H 0.644106 0.746080 0.542708 0.067 Uiso 1 1 calc GR . . . .
H01R H 0.782546 0.754498 0.558472 0.067 Uiso 1 1 calc GR . . . .
H01S H 0.726524 0.846597 0.553517 0.067 Uiso 1 1 calc GR . . . .
C01S C 0.2626(3) 0.1759(3) 0.76133(18) 0.0394(9) Uani 1 1 d . . . . .
H01T H 0.303408 0.216950 0.729858 0.047 Uiso 1 1 calc R . . . .
C01T C 0.8437(3) 0.1471(3) 0.94227(18) 0.0434(9) Uani 1 1 d . . . . .
H01U H 0.837195 0.188625 0.979057 0.052 Uiso 1 1 calc R . . . .
C01U C 0.7144(3) 0.4150(3) 1.03758(18) 0.0400(9) Uani 1 1 d . . . . .
C01V C 0.7644(3) 0.4380(3) 0.98091(19) 0.0414(9) Uani 1 1 d . . . . .
H01V H 0.806973 0.498861 0.977637 0.050 Uiso 1 1 calc R . . . .
C01W C 0.6513(3) 0.3287(3) 1.04383(17) 0.0411(9) Uani 1 1 d . . . . .
H01W H 0.617440 0.314702 1.083577 0.049 Uiso 1 1 calc R . . . .
C01X C 0.4077(3) 0.0191(2) 0.87416(18) 0.0406(9) Uani 1 1 d . . . . .
C01Y C 0.2222(3) 0.6594(3) 0.77412(17) 0.0403(9) Uani 1 1 d . . . . .
H01Y H 0.170997 0.649860 0.807633 0.048 Uiso 1 1 calc R . . . .
C01Z C 0.9355(4) 0.0316(3) 0.8944(2) 0.0453(10) Uani 1 1 d . . . . .
C020 C 0.2773(3) 0.4770(3) 0.47770(18) 0.0417(9) Uani 1 1 d . . . . .
H020 H 0.236762 0.428031 0.446629 0.050 Uiso 1 1 calc R . . . .
C021 C 0.1825(3) 0.0944(3) 0.71887(19) 0.0438(9) Uani 1 1 d . . . . .
C022 C 0.5328(3) 0.5328(2) 0.83327(17) 0.0392(9) Uani 1 1 d . . . . .
H02A H 0.577408 0.584364 0.812582 0.059 Uiso 1 1 calc GR . . . .
H02B H 0.566072 0.532350 0.879588 0.059 Uiso 1 1 calc GR . . . .
H02C H 0.451148 0.540798 0.832047 0.059 Uiso 1 1 calc GR . . . .
C023 C 0.1158(4) 0.2741(3) 0.9034(2) 0.0515(10) Uani 1 1 d . . . . .
H023 H 0.102248 0.261795 0.947720 0.062 Uiso 1 1 calc R . . . .
C024 C 0.7800(4) 0.0813(3) 0.83187(18) 0.0443(9) Uani 1 1 d . . . . .
H024 H 0.729559 0.078110 0.791681 0.053 Uiso 1 1 calc R . . . .
C025 C 0.3079(3) 0.5649(3) 0.45740(18) 0.0423(9) Uani 1 1 d . . . . .
H025 H 0.288119 0.576154 0.412337 0.051 Uiso 1 1 calc R . . . .
C026 C 0.8616(4) 0.0242(3) 0.8365(2) 0.0474(10) Uani 1 1 d . . . . .
H026 H 0.866706 -0.019214 0.800634 0.057 Uiso 1 1 calc R . . . .
C027 C 0.2529(3) 0.7475(3) 0.75234(19) 0.0443(10) Uani 1 1 d . . . . .
H027 H 0.221905 0.798014 0.770779 0.053 Uiso 1 1 calc R . . . .
C028 C 0.9282(4) 0.0907(3) 0.9477(2) 0.0502(10) Uani 1 1 d . . . . .
H028 H 0.979403 0.093418 0.987495 0.060 Uiso 1 1 calc R . . . .
C029 C 0.0772(3) 0.3467(3) 0.8741(2) 0.0513(10) Uani 1 1 d . . . . .
C02A C 0.1754(3) 0.2189(3) 0.8665(2) 0.0460(10) Uani 1 1 d . . . . .
H02D H 0.201377 0.167586 0.886148 0.055 Uiso 1 1 calc R . . . .
C02B C 0.0952(3) 0.3660(3) 0.8105(2) 0.0525(11) Uani 1 1 d . . . . .
H02E H 0.066623 0.416416 0.791137 0.063 Uiso 1 1 calc R . . . .
C02C C 0.1562(3) 0.3106(3) 0.7747(2) 0.0469(10) Uani 1 1 d . . . . .
H02F H 0.169579 0.323770 0.730436 0.056 Uiso 1 1 calc R . . . .
C02D C 0.0473(4) -0.0547(3) 0.6422(2) 0.0608(12) Uani 1 1 d . . . . .
C02E C 0.3720(4) -0.0707(3) 0.9060(2) 0.0572(11) Uani 1 1 d . . . . .
H02G H 0.378986 -0.123502 0.875504 0.086 Uiso 1 1 calc GR . . . .
H02H H 0.290888 -0.076069 0.915820 0.086 Uiso 1 1 calc GR . . . .
H02I H 0.423096 -0.070806 0.947446 0.086 Uiso 1 1 calc GR . . . .
C02F C 0.2315(4) 0.0391(3) 0.6760(2) 0.0555(11) Uani 1 1 d . . . . .
H02J H 0.313158 0.053320 0.673160 0.067 Uiso 1 1 calc R . . . .
C02G C 0.0638(4) 0.0731(3) 0.7228(2) 0.0585(12) Uani 1 1 d . . . . .
H02K H 0.028408 0.109873 0.752107 0.070 Uiso 1 1 calc R . . . .
C02H C -0.0043(4) -0.0029(4) 0.6835(2) 0.0700(14) Uani 1 1 d . . . . .
H02L H -0.086106 -0.017918 0.685821 0.084 Uiso 1 1 calc R . . . .
C02I C 0.1650(4) -0.0362(3) 0.6373(2) 0.0615(12) Uani 1 1 d . . . . .
H02M H 0.199693 -0.073952 0.608232 0.074 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 0.0181 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'
F F 0.0727 0.0534 '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'
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
Br01 Ni03 Br02 126.33(3) . . ?
N00F Ni03 Br01 110.29(7) . . ?
N00F Ni03 Br02 111.92(7) . . ?
N00F Ni03 N00H 81.47(10) . . ?
N00H Ni03 Br01 108.02(8) . . ?
N00H Ni03 Br02 109.61(8) . . ?
C00N O00A C01R 112.4(2) . . ?
C00L N00F Ni03 129.54(19) . . ?
C01B N00F Ni03 113.2(2) . . ?
C01B N00F C00L 117.1(3) . . ?
C00R N00H Ni03 126.9(2) . . ?
C017 N00H Ni03 113.2(2) . . ?
C017 N00H C00R 119.9(3) . . ?
C00N C00J C00O 120.7(3) . . ?
C00N C00J C018 125.3(3) . . ?
C00O C00J C018 114.0(3) . . ?
C00M C00K C012 113.9(3) . . ?
C00N C00K C00M 121.4(3) . . ?
C00N C00K C012 124.7(3) . . ?
C00M C00L N00F 121.2(3) . . ?
C00O C00L N00F 119.5(3) . . ?
C00O C00L C00M 119.2(3) . . ?
C00K C00M C00L 119.4(3) . . ?
C00K C00M C00V 112.4(3) . . ?
C00L C00M C00V 128.2(3) . . ?
C00J C00N O00A 120.6(3) . . ?
C00K C00N O00A 120.5(3) . . ?
C00K C00N C00J 118.9(3) . . ?
C00J C00O C00S 112.1(3) . . ?
C00L C00O C00J 120.3(3) . . ?
C00L C00O C00S 127.5(3) . . ?
C00Q C00P C012 113.1(3) . . ?
C016 C00P C00Q 120.3(3) . . ?
C016 C00P C012 126.5(3) . . ?
C00P C00Q C00V 113.2(3) . . ?
C01C C00Q C00P 120.1(3) . . ?
C01C C00Q C00V 126.6(3) . . ?
C014 C00R N00H 118.6(3) . . ?
C014 C00R C01F 121.3(3) . . ?
C01F C00R N00H 120.2(3) . . ?
C00O C00S H00S 113.0 . . ?
C00U C00S C00O 105.9(2) . . ?
C00U C00S H00S 113.0 . . ?
C013 C00S C00O 105.1(3) . . ?
C013 C00S H00S 113.0 . . ?
C013 C00S C00U 106.1(3) . . ?
C00U C00T C018 113.4(3) . . ?
C01N C00T C00U 120.4(3) . . ?
C01N C00T C018 126.2(3) . . ?
C00T C00U C00S 112.7(3) . . ?
C01A C00U C00S 127.0(3) . . ?
C01A C00U C00T 120.3(3) . . ?
C00M C00V C00Q 105.8(2) . . ?
C00M C00V H00V 113.2 . . ?
C00M C00V C010 105.2(2) . . ?
C00Q C00V H00V 113.2 . . ?
C00Q C00V C010 105.3(2) . . ?
C010 C00V H00V 113.2 . . ?
C01I C00W C00Z 120.1(3) . . ?
C01I C00W C01M 118.0(3) . . ?
C01M C00W C00Z 121.9(3) . . ?
C013 C00X C018 112.8(3) . . ?
C01H C00X C013 120.5(3) . . ?
C01H C00X C018 126.7(3) . . ?
C010 C00Y C012 113.3(3) . . ?
C019 C00Y C010 120.9(3) . . ?
C019 C00Y C012 125.8(3) . . ?
C00W C00Z H00Z 106.2 . . ?
C00W C00Z C014 111.9(3) . . ?
C00W C00Z C015 113.2(3) . . ?
C014 C00Z H00Z 106.2 . . ?
C014 C00Z C015 112.4(3) . . ?
C015 C00Z H00Z 106.2 . . ?
C00Y C010 C00V 113.1(3) . . ?
C01D C010 C00V 126.7(3) . . ?
C01D C010 C00Y 120.2(3) . . ?
C013 C011 H011 120.2 . . ?
C013 C011 C01Y 119.6(3) . . ?
C01Y C011 H011 120.2 . . ?
C00K C012 H012 113.1 . . ?
C00P C012 C00K 105.6(2) . . ?
C00P C012 C00Y 106.2(3) . . ?
C00P C012 H012 113.1 . . ?
C00Y C012 C00K 105.0(2) . . ?
C00Y C012 H012 113.1 . . ?
C00X C013 C00S 113.2(3) . . ?
C011 C013 C00S 126.8(3) . . ?
C011 C013 C00X 120.0(3) . . ?
C00R C014 C00Z 121.0(3) . . ?
C01J C014 C00R 118.2(3) . . ?
C01J C014 C00Z 120.7(3) . . ?
C01T C015 C00Z 123.1(3) . . ?
C01T C015 C024 117.9(3) . . ?
C024 C015 C00Z 119.0(3) . . ?
C00P C016 H016 120.3 . . ?
C00P C016 C01Q 119.3(3) . . ?
C01Q C016 H016 120.3 . . ?
N00H C017 C01B 116.3(3) . . ?
N00H C017 C01E 125.8(3) . . ?
C01B C017 C01E 118.0(3) . . ?
C00J C018 C00X 105.6(3) . . ?
C00J C018 H018 113.0 . . ?
C00T C018 C00J 105.2(3) . . ?
C00T C018 C00X 106.2(3) . . ?
C00T C018 H018 113.0 . . ?
C00X C018 H018 113.0 . . ?
C00Y C019 H019 120.6 . . ?
C00Y C019 C01K 118.8(3) . . ?
C01K C019 H019 120.6 . . ?
C00U C01A H01A 120.5 . . ?
C00U C01A C020 119.1(3) . . ?
C020 C01A H01A 120.5 . . ?
N00F C01B C017 115.9(3) . . ?
N00F C01B C022 125.1(3) . . ?
C022 C01B C017 119.1(3) . . ?
C00Q C01C H01C 120.3 . . ?
C00Q C01C C01O 119.4(3) . . ?
C01O C01C H01C 120.3 . . ?
C010 C01D H01D 120.6 . . ?
C010 C01D C01G 118.8(3) . . ?
C01G C01D H01D 120.6 . . ?
C017 C01E H01B 109.5 . . ?
C017 C01E H01E 109.5 . . ?
C017 C01E H01F 109.5 . . ?
H01B C01E H01E 109.5 . . ?
H01B C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C00R C01F C01P 117.5(3) . . ?
C00R C01F C01S 122.7(3) . . ?
C01P C01F C01S 119.8(3) . . ?
C01D C01G H01G 119.4 . . ?
C01K C01G C01D 121.2(3) . . ?
C01K C01G H01G 119.4 . . ?
C00X C01H H01H 120.5 . . ?
C00X C01H C027 119.1(4) . . ?
C027 C01H H01H 120.5 . . ?
C00W C01I H01I 119.3 . . ?
C00W C01I C01V 121.5(3) . . ?
C01V C01I H01I 119.3 . . ?
C014 C01J H01J 118.8 . . ?
C014 C01J C01X 122.5(3) . . ?
C01X C01J H01J 118.8 . . ?
C019 C01K H01K 119.9 . . ?
C01G C01K C019 120.2(3) . . ?
C01G C01K H01K 119.9 . . ?
C02A C01L C01S 123.0(3) . . ?
C02A C01L C02C 117.0(4) . . ?
C02C C01L C01S 120.0(3) . . ?
C00W C01M H01M 119.3 . . ?
C01W C01M C00W 121.3(3) . . ?
C01W C01M H01M 119.3 . . ?
C00T C01N H01N 120.5 . . ?
C00T C01N C025 118.9(3) . . ?
C025 C01N H01N 120.5 . . ?
C01C C01O H01O 119.8 . . ?
C01Q C01O C01C 120.4(3) . . ?
C01Q C01O H01O 119.8 . . ?
C01F C01P H01P 118.6 . . ?
C01X C01P C01F 122.9(3) . . ?
C01X C01P H01P 118.6 . . ?
C016 C01Q H01Q 119.8 . . ?
C01O C01Q C016 120.4(3) . . ?
C01O C01Q H01Q 119.8 . . ?
O00A C01R H01L 109.5 . . ?
O00A C01R H01R 109.5 . . ?
O00A C01R H01S 109.5 . . ?
H01L C01R H01R 109.5 . . ?
H01L C01R H01S 109.5 . . ?
H01R C01R H01S 109.5 . . ?
C01F C01S H01T 107.0 . . ?
C01F C01S C021 109.7(3) . . ?
C01L C01S C01F 111.9(3) . . ?
C01L C01S H01T 107.0 . . ?
C01L C01S C021 114.0(3) . . ?
C021 C01S H01T 107.0 . . ?
C015 C01T H01U 119.4 . . ?
C015 C01T C028 121.2(4) . . ?
C028 C01T H01U 119.4 . . ?
F00B C01U C01V 119.1(3) . . ?
F00B C01U C01W 118.4(3) . . ?
C01W C01U C01V 122.6(3) . . ?
C01I C01V H01V 120.9 . . ?
C01U C01V C01I 118.2(3) . . ?
C01U C01V H01V 120.9 . . ?
C01M C01W H01W 120.8 . . ?
C01U C01W C01M 118.4(3) . . ?
C01U C01W H01W 120.8 . . ?
C01J C01X C02E 121.4(4) . . ?
C01P C01X C01J 117.7(3) . . ?
C01P C01X C02E 120.9(3) . . ?
C011 C01Y H01Y 119.9 . . ?
C027 C01Y C011 120.2(3) . . ?
C027 C01Y H01Y 119.9 . . ?
F00D C01Z C026 118.4(3) . . ?
C028 C01Z F00D 119.0(4) . . ?
C028 C01Z C026 122.6(4) . . ?
C01A C020 H020 119.8 . . ?
C025 C020 C01A 120.5(3) . . ?
C025 C020 H020 119.8 . . ?
C02F C021 C01S 118.8(3) . . ?
C02G C021 C01S 122.6(4) . . ?
C02G C021 C02F 118.6(4) . . ?
C01B C022 H02A 109.5 . . ?
C01B C022 H02B 109.5 . . ?
C01B C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C029 C023 H023 120.9 . . ?
C029 C023 C02A 118.2(4) . . ?
C02A C023 H023 120.9 . . ?
C015 C024 H024 119.1 . . ?
C026 C024 C015 121.8(4) . . ?
C026 C024 H024 119.1 . . ?
C01N C025 H025 119.6 . . ?
C020 C025 C01N 120.8(3) . . ?
C020 C025 H025 119.6 . . ?
C01Z C026 H026 120.9 . . ?
C024 C026 C01Z 118.2(4) . . ?
C024 C026 H026 120.9 . . ?
C01H C027 H027 119.7 . . ?
C01Y C027 C01H 120.7(3) . . ?
C01Y C027 H027 119.7 . . ?
C01T C028 H028 120.8 . . ?
C01Z C028 C01T 118.3(4) . . ?
C01Z C028 H028 120.8 . . ?
F00E C029 C023 117.7(4) . . ?
C02B C029 F00E 120.0(4) . . ?
C02B C029 C023 122.3(4) . . ?
C01L C02A C023 122.4(4) . . ?
C01L C02A H02D 118.8 . . ?
C023 C02A H02D 118.8 . . ?
C029 C02B H02E 120.6 . . ?
C029 C02B C02C 118.7(4) . . ?
C02C C02B H02E 120.6 . . ?
C01L C02C H02F 119.3 . . ?
C02B C02C C01L 121.4(4) . . ?
C02B C02C H02F 119.3 . . ?
F00G C02D C02I 117.9(5) . . ?
C02H C02D F00G 119.5(4) . . ?
C02H C02D C02I 122.6(4) . . ?
C01X C02E H02G 109.5 . . ?
C01X C02E H02H 109.5 . . ?
C01X C02E H02I 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
C021 C02F H02J 119.1 . . ?
C02I C02F C021 121.9(4) . . ?
C02I C02F H02J 119.1 . . ?
C021 C02G H02K 120.1 . . ?
C021 C02G C02H 119.9(5) . . ?
C02H C02G H02K 120.1 . . ?
C02D C02H C02G 119.3(4) . . ?
C02D C02H H02L 120.3 . . ?
C02G C02H H02L 120.3 . . ?
C02D C02I C02F 117.7(5) . . ?
C02D C02I H02M 121.1 . . ?
C02F C02I H02M 121.1 . . ?
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
Br01 Ni03 2.3212(7) . ?
Br02 Ni03 2.3335(7) . ?
Ni03 N00F 2.013(3) . ?
Ni03 N00H 2.023(3) . ?
O00A C00N 1.386(4) . ?
O00A C01R 1.438(4) . ?
F00B C01U 1.359(4) . ?
F00D C01Z 1.368(4) . ?
F00E C029 1.366(5) . ?
N00F C00L 1.456(4) . ?
N00F C01B 1.295(4) . ?
F00G C02D 1.366(5) . ?
N00H C00R 1.454(4) . ?
N00H C017 1.280(4) . ?
C00J C00N 1.385(4) . ?
C00J C00O 1.396(4) . ?
C00J C018 1.521(4) . ?
C00K C00M 1.399(4) . ?
C00K C00N 1.381(4) . ?
C00K C012 1.528(4) . ?
C00L C00M 1.400(4) . ?
C00L C00O 1.390(4) . ?
C00M C00V 1.529(4) . ?
C00O C00S 1.533(4) . ?
C00P C00Q 1.400(5) . ?
C00P C012 1.519(4) . ?
C00P C016 1.378(5) . ?
C00Q C00V 1.530(4) . ?
C00Q C01C 1.383(5) . ?
C00R C014 1.397(5) . ?
C00R C01F 1.398(5) . ?
C00S H00S 1.0000 . ?
C00S C00U 1.532(4) . ?
C00S C013 1.529(5) . ?
C00T C00U 1.398(5) . ?
C00T C018 1.516(5) . ?
C00T C01N 1.386(5) . ?
C00U C01A 1.373(5) . ?
C00V H00V 1.0000 . ?
C00V C010 1.540(4) . ?
C00W C00Z 1.517(5) . ?
C00W C01I 1.383(5) . ?
C00W C01M 1.397(5) . ?
C00X C013 1.398(5) . ?
C00X C018 1.531(4) . ?
C00X C01H 1.382(5) . ?
C00Y C010 1.395(5) . ?
C00Y C012 1.520(5) . ?
C00Y C019 1.384(4) . ?
C00Z H00Z 1.0000 . ?
C00Z C014 1.524(5) . ?
C00Z C015 1.529(5) . ?
C010 C01D 1.384(5) . ?
C011 H011 0.9500 . ?
C011 C013 1.384(5) . ?
C011 C01Y 1.387(5) . ?
C012 H012 1.0000 . ?
C014 C01J 1.384(5) . ?
C015 C01T 1.380(5) . ?
C015 C024 1.393(5) . ?
C016 H016 0.9500 . ?
C016 C01Q 1.399(5) . ?
C017 C01B 1.502(5) . ?
C017 C01E 1.506(4) . ?
C018 H018 1.0000 . ?
C019 H019 0.9500 . ?
C019 C01K 1.398(5) . ?
C01A H01A 0.9500 . ?
C01A C020 1.402(5) . ?
C01B C022 1.486(5) . ?
C01C H01C 0.9500 . ?
C01C C01O 1.392(5) . ?
C01D H01D 0.9500 . ?
C01D C01G 1.394(5) . ?
C01E H01B 0.9800 . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01F C01P 1.400(5) . ?
C01F C01S 1.525(5) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.376(5) . ?
C01H H01H 0.9500 . ?
C01H C027 1.389(5) . ?
C01I H01I 0.9500 . ?
C01I C01V 1.389(5) . ?
C01J H01J 0.9500 . ?
C01J C01X 1.388(5) . ?
C01K H01K 0.9500 . ?
C01L C01S 1.512(5) . ?
C01L C02A 1.384(5) . ?
C01L C02C 1.397(5) . ?
C01M H01M 0.9500 . ?
C01M C01W 1.385(5) . ?
C01N H01N 0.9500 . ?
C01N C025 1.387(5) . ?
C01O H01O 0.9500 . ?
C01O C01Q 1.377(5) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.372(5) . ?
C01Q H01Q 0.9500 . ?
C01R H01L 0.9800 . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01S H01T 1.0000 . ?
C01S C021 1.538(5) . ?
C01T H01U 0.9500 . ?
C01T C028 1.394(5) . ?
C01U C01V 1.373(5) . ?
C01U C01W 1.366(5) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X C02E 1.509(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C027 1.386(6) . ?
C01Z C026 1.372(6) . ?
C01Z C028 1.360(6) . ?
C020 H020 0.9500 . ?
C020 C025 1.370(6) . ?
C021 C02F 1.384(6) . ?
C021 C02G 1.380(6) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H023 0.9500 . ?
C023 C029 1.368(6) . ?
C023 C02A 1.386(6) . ?
C024 H024 0.9500 . ?
C024 C026 1.373(6) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 C02B 1.364(6) . ?
C02A H02D 0.9500 . ?
C02B H02E 0.9500 . ?
C02B C02C 1.389(6) . ?
C02C H02F 0.9500 . ?
C02D C02H 1.349(7) . ?
C02D C02I 1.371(7) . ?
C02E H02G 0.9800 . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02F H02J 0.9500 . ?
C02F C02I 1.382(6) . ?
C02G H02K 0.9500 . ?
C02G C02H 1.401(6) . ?
C02H H02L 0.9500 . ?
C02I H02M 0.9500 . ?
