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#$Date: 2020-10-04 06:25:54 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135016.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_4135016
loop_
_publ_author_name
'Qiu, Hui'
'Shuai, Bin'
'Wang, Yun-Zhao'
'Liu, Dong'
'Chen, Yue-Gang'
'Gao, Pei-Sen'
'Ma, Hong-Xing'
'Chen, Song'
'Mei, Tian-Sheng'
_publ_section_title
;
 Enantioselective Ni-Catalyzed Electrochemical Synthesis of Biaryl
 Atropisomers.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9872
_journal_page_last               9878
_journal_paper_doi               10.1021/jacs.9b13117
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C34 H31 Cl4 N4 Ni2 O2'
_chemical_formula_weight         786.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9629(5)
_cell_length_b                   9.5777(4)
_cell_length_c                   17.0234(8)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.451
_cell_measurement_theta_min      4.945
_cell_volume                     1695.30(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26007
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.523
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
; 
 Flack x determined using 2634 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+0.2082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6113
_reflns_number_total             6640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13117_si_003.cif
_cod_data_source_block           mo_d8v20075_0m
_cod_depositor_comments
;Adding full bibliography for 4135012--4135016.cif.

 Adding full bibliography for 4135012--4135016.cif.
;
_cod_original_cell_volume        1695.29(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4135016
_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_min   0.800
_shelx_estimated_absorpt_t_max   0.867
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Ni1 Ni 0.19505(4) 0.38331(5) 0.32773(3) 0.03504(13) Uani 1 1 d . . . . .
Ni2 Ni 0.39242(4) 0.43302(5) 0.20271(3) 0.03519(13) Uani 1 1 d . . . . .
Cl1 Cl 0.02673(10) 0.23263(12) 0.30677(7) 0.0528(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56556(11) 0.57483(13) 0.22300(7) 0.0570(3) Uani 1 1 d . . . . .
Cl3 Cl 0.29839(11) 0.56816(10) 0.28561(7) 0.0519(3) Uani 1 1 d . . . . .
Cl4 Cl 0.30330(10) 0.24114(10) 0.25208(6) 0.0456(2) Uani 1 1 d . . . . .
O1 O 0.2985(2) 0.4109(3) 0.57706(14) 0.0481(7) Uani 1 1 d . . . . .
O2 O 0.1786(2) 0.4199(3) -0.04077(14) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.2992(3) 0.3618(3) 0.44893(17) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.0971(3) 0.5291(3) 0.38048(18) 0.0352(7) Uani 1 1 d . . . . .
N3 N 0.2551(3) 0.4752(3) 0.09386(18) 0.0324(7) Uani 1 1 d . . . . .
N4 N 0.4550(3) 0.3028(3) 0.12006(18) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.2505(3) 0.4288(4) 0.4957(2) 0.0337(8) Uani 1 1 d . . . . .
C2 C 0.4093(4) 0.2812(4) 0.5022(2) 0.0390(9) Uani 1 1 d . . . . .
H2 H 0.4014 0.1814 0.4888 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4039(4) 0.3100(4) 0.5913(2) 0.0447(10) Uani 1 1 d . . . . .
H3 H 0.3864 0.2246 0.6175 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5300(4) 0.3764(5) 0.6416(2) 0.0539(10) Uani 1 1 d . . . . .
H4 H 0.5554 0.4027 0.6970 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6046(4) 0.3900(4) 0.5818(3) 0.0472(10) Uani 1 1 d . . . . .
C6 C 0.7277(4) 0.4430(5) 0.5972(3) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.7738 0.4765 0.6494 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7799(5) 0.4452(6) 0.5344(4) 0.0818(17) Uani 1 1 d . . . . .
H7 H 0.8629 0.4794 0.5446 0.098 Uiso 1 1 calc R U . . .
C8 C 0.7124(5) 0.3980(7) 0.4562(4) 0.0830(18) Uani 1 1 d . . . . .
H8 H 0.7488 0.4041 0.4138 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5905(4) 0.3415(6) 0.4405(3) 0.0632(14) Uani 1 1 d . . . . .
H9 H 0.5454 0.3065 0.3884 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5384(4) 0.3385(4) 0.5040(3) 0.0419(9) Uani 1 1 d . . . . .
C11 C 0.1412(3) 0.5245(4) 0.4637(2) 0.0355(8) Uani 1 1 d . . . . .
C12 C 0.0876(4) 0.5999(5) 0.5134(3) 0.0498(11) Uani 1 1 d . . . . .
H12 H 0.1203 0.5944 0.5709 0.060 Uiso 1 1 calc R U . . .
C13 C -0.0166(5) 0.6840(5) 0.4747(3) 0.0583(13) Uani 1 1 d . . . . .
H13 H -0.0553 0.7370 0.5060 0.070 Uiso 1 1 calc R U . . .
C14 C -0.0623(4) 0.6888(5) 0.3903(3) 0.0549(11) Uani 1 1 d . . . . .
H14 H -0.1329 0.7444 0.3640 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0035(4) 0.6107(4) 0.3436(2) 0.0416(9) Uani 1 1 d . . . . .
C16 C -0.0496(5) 0.6176(6) 0.2516(3) 0.0672(14) Uani 1 1 d . . . . .
H16A H -0.1410 0.5971 0.2319 0.081 Uiso 1 1 calc R U . . .
H16B H -0.0061 0.5464 0.2300 0.081 Uiso 1 1 calc R U . . .
C17 C -0.0273(8) 0.7560(7) 0.2188(4) 0.121(3) Uani 1 1 d . . . . .
H17A H -0.0620 0.8282 0.2446 0.182 Uiso 1 1 calc R U . . .
H17B H -0.0689 0.7584 0.1600 0.182 Uiso 1 1 calc R U . . .
H17C H 0.0634 0.7706 0.2306 0.182 Uiso 1 1 calc R U . . .
C18 C 0.2692(3) 0.4083(3) 0.0333(2) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.1382(3) 0.5619(4) 0.0611(2) 0.0346(8) Uani 1 1 d . . . . .
H19 H 0.0826 0.5587 0.0963 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0728(4) 0.5009(4) -0.0259(2) 0.0397(9) Uani 1 1 d . . . . .
H20 H -0.0010 0.4418 -0.0277 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0358(4) 0.6198(5) -0.0865(3) 0.0508(11) Uani 1 1 d . . . . .
H21A H 0.0545 0.5982 -0.1372 0.061 Uiso 1 1 calc R U . . .
H21B H -0.0549 0.6419 -0.0999 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1180(4) 0.7377(4) -0.0408(3) 0.0459(10) Uani 1 1 d . . . . .
C23 C 0.1449(5) 0.8638(5) -0.0722(4) 0.0667(14) Uani 1 1 d . . . . .
H23 H 0.1117 0.8831 -0.1286 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2197(5) 0.9572(6) -0.0199(5) 0.088(2) Uani 1 1 d . . . . .
H24 H 0.2378 1.0416 -0.0408 0.105 Uiso 1 1 calc R U . . .
C25 C 0.2705(5) 0.9320(5) 0.0640(4) 0.0810(17) Uani 1 1 d . . . . .
H25 H 0.3203 1.0000 0.0985 0.097 Uiso 1 1 calc R U . . .
C26 C 0.2480(4) 0.8063(4) 0.0974(3) 0.0570(12) Uani 1 1 d . . . . .
H26 H 0.2831 0.7877 0.1537 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1713(3) 0.7095(4) 0.0436(2) 0.0386(9) Uani 1 1 d . . . . .
C28 C 0.3801(3) 0.3204(4) 0.0407(2) 0.0324(8) Uani 1 1 d . . . . .
C29 C 0.4063(4) 0.2628(4) -0.0266(2) 0.0415(9) Uani 1 1 d . . . . .
H29 H 0.3526 0.2781 -0.0804 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5158(4) 0.1811(5) -0.0106(3) 0.0483(10) Uani 1 1 d . . . . .
H30 H 0.5381 0.1411 -0.0540 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5905(4) 0.1602(5) 0.0693(3) 0.0483(10) Uani 1 1 d . . . . .
H31 H 0.6631 0.1039 0.0803 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5598(4) 0.2217(4) 0.1346(2) 0.0430(9) Uani 1 1 d . . . . .
C33 C 0.6392(5) 0.1968(6) 0.2236(3) 0.0686(15) Uani 1 1 d . . . . .
H33A H 0.7084 0.2647 0.2394 0.082 Uiso 1 1 calc R U . . .
H33B H 0.5855 0.2118 0.2585 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6958(6) 0.0533(6) 0.2395(3) 0.093(2) Uani 1 1 d . . . . .
H34A H 0.7390 0.0417 0.2977 0.140 Uiso 1 1 calc R U . . .
H34B H 0.7561 0.0410 0.2097 0.140 Uiso 1 1 calc R U . . .
H34C H 0.6284 -0.0148 0.2212 0.140 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 80.44(12) . . ?
N1 Ni1 Cl1 105.20(9) . . ?
N2 Ni1 Cl1 89.41(9) . . ?
N1 Ni1 Cl3 102.58(9) . . ?
N2 Ni1 Cl3 89.48(9) . . ?
Cl1 Ni1 Cl3 151.61(5) . . ?
N1 Ni1 Cl4 105.70(9) . . ?
N2 Ni1 Cl4 171.88(9) . . ?
Cl1 Ni1 Cl4 93.98(4) . . ?
Cl3 Ni1 Cl4 84.02(4) . . ?
N3 Ni2 N4 79.38(11) . . ?
N3 Ni2 Cl2 111.31(9) . . ?
N4 Ni2 Cl2 91.25(9) . . ?
N3 Ni2 Cl4 102.13(9) . . ?
N4 Ni2 Cl4 92.03(9) . . ?
Cl2 Ni2 Cl4 146.43(5) . . ?
N3 Ni2 Cl3 95.64(9) . . ?
N4 Ni2 Cl3 173.30(9) . . ?
Cl2 Ni2 Cl3 94.76(4) . . ?
Cl4 Ni2 Cl3 84.61(4) . . ?
Ni1 Cl3 Ni2 96.51(4) . . ?
Ni2 Cl4 Ni1 94.56(4) . . ?
C1 O1 C3 106.8(3) . . ?
C18 O2 C20 105.6(3) . . ?
C1 N1 C2 107.7(3) . . ?
C1 N1 Ni1 112.0(2) . . ?
C2 N1 Ni1 139.9(2) . . ?
C15 N2 C11 118.8(3) . . ?
C15 N2 Ni1 129.7(3) . . ?
C11 N2 Ni1 111.2(2) . . ?
C18 N3 C19 107.0(3) . . ?
C18 N3 Ni2 113.4(2) . . ?
C19 N3 Ni2 139.5(2) . . ?
C32 N4 C28 118.0(3) . . ?
C32 N4 Ni2 130.3(2) . . ?
C28 N4 Ni2 111.3(2) . . ?
N1 C1 O1 119.0(3) . . ?
N1 C1 C11 122.7(3) . . ?
O1 C1 C11 118.3(3) . . ?
N1 C2 C10 113.6(3) . . ?
N1 C2 C3 103.3(3) . . ?
C10 C2 C3 103.9(3) . . ?
N1 C2 H2 111.8 . . ?
C10 C2 H2 111.8 . . ?
C3 C2 H2 111.8 . . ?
O1 C3 C4 110.3(3) . . ?
O1 C3 C2 103.1(3) . . ?
C4 C3 C2 108.3(3) . . ?
O1 C3 H3 111.6 . . ?
C4 C3 H3 111.6 . . ?
C2 C3 H3 111.6 . . ?
C5 C4 C3 104.4(3) . . ?
C5 C4 H4 127.8 . . ?
C3 C4 H4 127.8 . . ?
C10 C5 C6 119.7(4) . . ?
C10 C5 C4 112.7(4) . . ?
C6 C5 C4 127.6(4) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C5 121.5(4) . . ?
C9 C10 C2 127.8(4) . . ?
C5 C10 C2 110.6(4) . . ?
N2 C11 C12 123.3(4) . . ?
N2 C11 C1 112.9(3) . . ?
C12 C11 C1 123.8(3) . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N2 C15 C14 120.6(4) . . ?
N2 C15 C16 118.4(4) . . ?
C14 C15 C16 120.9(4) . . ?
C15 C16 C17 113.2(5) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 O2 118.7(3) . . ?
N3 C18 C28 122.6(3) . . ?
O2 C18 C28 118.7(3) . . ?
N3 C19 C27 111.4(3) . . ?
N3 C19 C20 103.4(3) . . ?
C27 C19 C20 103.4(3) . . ?
N3 C19 H19 112.6 . . ?
C27 C19 H19 112.6 . . ?
C20 C19 H19 112.6 . . ?
O2 C20 C21 109.6(3) . . ?
O2 C20 C19 102.2(3) . . ?
C21 C20 C19 108.3(3) . . ?
O2 C20 H20 112.1 . . ?
C21 C20 H20 112.1 . . ?
C19 C20 H20 112.1 . . ?
C22 C21 C20 103.1(3) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C27 119.6(4) . . ?
C23 C22 C21 128.3(4) . . ?
C27 C22 C21 112.0(3) . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.4(5) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 C19 128.9(4) . . ?
C22 C27 C19 109.7(3) . . ?
N4 C28 C29 124.0(3) . . ?
N4 C28 C18 112.7(3) . . ?
C29 C28 C18 123.2(3) . . ?
C28 C29 C30 117.2(4) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 H29 121.4 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N4 C32 C31 120.5(3) . . ?
N4 C32 C33 117.6(3) . . ?
C31 C32 C33 121.9(4) . . ?
C34 C33 C32 113.6(4) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.027(3) . ?
Ni1 N2 2.126(3) . ?
Ni1 Cl1 2.2798(11) . ?
Ni1 Cl3 2.3339(11) . ?
Ni1 Cl4 2.4269(10) . ?
Ni2 N3 2.023(3) . ?
Ni2 N4 2.149(3) . ?
Ni2 Cl2 2.2696(12) . ?
Ni2 Cl4 2.3577(11) . ?
Ni2 Cl3 2.3773(10) . ?
O1 C1 1.327(4) . ?
O1 C3 1.466(5) . ?
O2 C18 1.341(4) . ?
O2 C20 1.482(4) . ?
N1 C1 1.265(4) . ?
N1 C2 1.477(5) . ?
N2 C15 1.335(5) . ?
N2 C11 1.345(5) . ?
N3 C18 1.263(4) . ?
N3 C19 1.480(4) . ?
N4 C32 1.343(5) . ?
N4 C28 1.350(4) . ?
C1 C11 1.469(5) . ?
C2 C10 1.510(5) . ?
C2 C3 1.560(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.516(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.500(6) . ?
C4 H4 0.9300 . ?
C5 C10 1.384(5) . ?
C5 C6 1.387(6) . ?
C6 C7 1.363(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.377(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.486(6) . ?
C16 C17 1.488(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C28 1.452(5) . ?
C19 C27 1.512(5) . ?
C19 C20 1.542(5) . ?
C19 H19 0.9800 . ?
C20 C21 1.504(6) . ?
C20 H20 0.9800 . ?
C21 C22 1.500(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.390(6) . ?
C22 C27 1.395(6) . ?
C23 C24 1.343(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(6) . ?
C26 H26 0.9300 . ?
C28 C29 1.382(5) . ?
C29 C30 1.386(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.509(6) . ?
C33 C34 1.496(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 Cl2 0.98 2.97 3.809(4) 144.8 2_646
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
C2 N1 C1 O1 -3.0(5) . . . . ?
Ni1 N1 C1 O1 171.6(3) . . . . ?
C2 N1 C1 C11 177.8(3) . . . . ?
Ni1 N1 C1 C11 -7.5(4) . . . . ?
C3 O1 C1 N1 0.0(5) . . . . ?
C3 O1 C1 C11 179.2(3) . . . . ?
C1 N1 C2 C10 -107.5(4) . . . . ?
Ni1 N1 C2 C10 80.2(5) . . . . ?
C1 N1 C2 C3 4.4(4) . . . . ?
Ni1 N1 C2 C3 -167.9(3) . . . . ?
C1 O1 C3 C4 118.2(3) . . . . ?
C1 O1 C3 C2 2.7(4) . . . . ?
N1 C2 C3 O1 -4.2(4) . . . . ?
C10 C2 C3 O1 114.6(3) . . . . ?
N1 C2 C3 C4 -121.1(3) . . . . ?
C10 C2 C3 C4 -2.3(4) . . . . ?
O1 C3 C4 C5 -110.3(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C10 -0.7(5) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
C10 C5 C6 C7 1.0(7) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 C9 -2.6(10) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
C8 C9 C10 C5 -0.1(7) . . . . ?
C8 C9 C10 C2 -179.2(4) . . . . ?
C6 C5 C10 C9 -1.5(6) . . . . ?
C4 C5 C10 C9 -180.0(4) . . . . ?
C6 C5 C10 C2 177.7(4) . . . . ?
C4 C5 C10 C2 -0.8(5) . . . . ?
N1 C2 C10 C9 -67.5(5) . . . . ?
C3 C2 C10 C9 -179.0(4) . . . . ?
N1 C2 C10 C5 113.3(4) . . . . ?
C3 C2 C10 C5 1.9(4) . . . . ?
C15 N2 C11 C12 0.1(6) . . . . ?
Ni1 N2 C11 C12 -174.6(3) . . . . ?
C15 N2 C11 C1 179.0(3) . . . . ?
Ni1 N2 C11 C1 4.3(4) . . . . ?
N1 C1 C11 N2 2.0(5) . . . . ?
O1 C1 C11 N2 -177.1(3) . . . . ?
N1 C1 C11 C12 -179.1(4) . . . . ?
O1 C1 C11 C12 1.8(6) . . . . ?
N2 C11 C12 C13 0.0(6) . . . . ?
C1 C11 C12 C13 -178.8(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C11 N2 C15 C14 -0.5(6) . . . . ?
Ni1 N2 C15 C14 173.1(3) . . . . ?
C11 N2 C15 C16 178.6(4) . . . . ?
Ni1 N2 C15 C16 -7.7(6) . . . . ?
C13 C14 C15 N2 0.8(7) . . . . ?
C13 C14 C15 C16 -178.3(5) . . . . ?
N2 C15 C16 C17 -111.9(5) . . . . ?
C14 C15 C16 C17 67.3(6) . . . . ?
C19 N3 C18 O2 -4.5(4) . . . . ?
Ni2 N3 C18 O2 175.0(2) . . . . ?
C19 N3 C18 C28 175.0(3) . . . . ?
Ni2 N3 C18 C28 -5.5(4) . . . . ?
C20 O2 C18 N3 -7.2(4) . . . . ?
C20 O2 C18 C28 173.3(3) . . . . ?
C18 N3 C19 C27 -96.9(3) . . . . ?
Ni2 N3 C19 C27 83.8(4) . . . . ?
C18 N3 C19 C20 13.6(4) . . . . ?
Ni2 N3 C19 C20 -165.8(3) . . . . ?
C18 O2 C20 C21 129.4(3) . . . . ?
C18 O2 C20 C19 14.7(3) . . . . ?
N3 C19 C20 O2 -16.8(3) . . . . ?
C27 C19 C20 O2 99.4(3) . . . . ?
N3 C19 C20 C21 -132.5(3) . . . . ?
C27 C19 C20 C21 -16.2(4) . . . . ?
O2 C20 C21 C22 -92.0(4) . . . . ?
C19 C20 C21 C22 18.8(4) . . . . ?
C20 C21 C22 C23 164.9(4) . . . . ?
C20 C21 C22 C27 -14.9(5) . . . . ?
C27 C22 C23 C24 -1.5(7) . . . . ?
C21 C22 C23 C24 178.7(5) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 C26 1.4(9) . . . . ?
C24 C25 C26 C27 -1.1(7) . . . . ?
C25 C26 C27 C22 -0.4(6) . . . . ?
C25 C26 C27 C19 175.4(4) . . . . ?
C23 C22 C27 C26 1.7(6) . . . . ?
C21 C22 C27 C26 -178.4(4) . . . . ?
C23 C22 C27 C19 -174.8(4) . . . . ?
C21 C22 C27 C19 5.0(5) . . . . ?
N3 C19 C27 C26 -58.8(5) . . . . ?
C20 C19 C27 C26 -169.3(4) . . . . ?
N3 C19 C27 C22 117.4(3) . . . . ?
C20 C19 C27 C22 6.9(4) . . . . ?
C32 N4 C28 C29 -1.5(5) . . . . ?
Ni2 N4 C28 C29 172.2(3) . . . . ?
C32 N4 C28 C18 179.2(3) . . . . ?
Ni2 N4 C28 C18 -7.1(4) . . . . ?
N3 C18 C28 N4 8.9(5) . . . . ?
O2 C18 C28 N4 -171.7(3) . . . . ?
N3 C18 C28 C29 -170.4(3) . . . . ?
O2 C18 C28 C29 9.0(5) . . . . ?
N4 C28 C29 C30 0.6(6) . . . . ?
C18 C28 C29 C30 179.8(3) . . . . ?
C28 C29 C30 C31 0.9(6) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C28 N4 C32 C31 1.0(6) . . . . ?
Ni2 N4 C32 C31 -171.3(3) . . . . ?
C28 N4 C32 C33 -177.0(4) . . . . ?
Ni2 N4 C32 C33 10.7(6) . . . . ?
C30 C31 C32 N4 0.4(7) . . . . ?
C30 C31 C32 C33 178.3(5) . . . . ?
N4 C32 C33 C34 144.3(5) . . . . ?
C31 C32 C33 C34 -33.7(7) . . . . ?
