#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:36:13 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158711.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_7158711
loop_
_publ_author_name
'Yu, Chao'
'Yu, Yuyan'
'Sun, Longwu'
'Li, Xinzhi'
'Liu, Zhigang'
'Ke, Miaolin'
'Chen, Fener'
_publ_section_title
;
 Highly diastereo- and enantioselective synthesis of multisubstituted
 allylic amino acid derivatives by allylic alkylation of a chiral
 glycine-based nickel complex and vinylethylene carbonates.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4894
_journal_page_last               4899
_journal_paper_doi               10.1039/d2ob00726f
_journal_volume                  20
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C37 H35 N3 Ni O4'
_chemical_formula_sum            'C37 H35 N3 Ni O4'
_chemical_formula_weight         644.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3298(4)
_cell_length_b                   13.1904(4)
_cell_length_c                   22.5489(6)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.66
_cell_volume                     3072.38(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         2.504
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9278.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 2652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0247
_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)+(0.0245P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6389
_reflns_number_total             6782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00726f2.cif
_cod_data_source_block           mo_220411_yc_52_down_0m
_cod_depositor_comments
'Adding full bibliography for 7158710--7158711.cif.'
_cod_database_code               7158711
_shelx_shelxl_version_number     2018/3
_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   0.942
_shelx_estimated_absorpt_t_min   0.888
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.42555(3) 0.67733(2) 0.35452(2) 0.02352(7) Uani 1 1 d . . . . .
O1 O 0.72765(18) 0.49704(14) 0.35417(9) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.30628(16) 0.76361(13) 0.38993(7) 0.0308(4) Uani 1 1 d . . . . .
O3 O 0.09948(15) 0.81127(14) 0.38568(7) 0.0344(4) Uani 1 1 d . . . . .
O4 O -0.10414(17) 0.48777(15) 0.45269(8) 0.0429(5) Uani 1 1 d . . . . .
H4 H -0.143653 0.489418 0.420143 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.54465(18) 0.70249(14) 0.41891(8) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.55017(18) 0.59186(14) 0.32149(8) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.30899(17) 0.66513(14) 0.29278(8) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.5860(2) 0.83582(17) 0.29820(10) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.500424 0.858002 0.306494 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6291(2) 0.8329(2) 0.23999(11) 0.0356(6) Uani 1 1 d . . . . .
H2 H 0.572879 0.852679 0.208698 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7540(3) 0.8013(2) 0.22742(13) 0.0428(6) Uani 1 1 d . . . . .
H3 H 0.782960 0.796849 0.187508 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8357(3) 0.7764(2) 0.27331(14) 0.0455(7) Uani 1 1 d . . . . .
H4A H 0.922317 0.757008 0.264837 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7940(3) 0.7790(2) 0.33174(13) 0.0385(6) Uani 1 1 d . . . . .
H5 H 0.851933 0.762066 0.362919 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6665(2) 0.80665(17) 0.34464(11) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.6140(2) 0.80047(18) 0.40665(11) 0.0322(6) Uani 1 1 d . . . . .
H7A H 0.553476 0.857569 0.413198 0.039 Uiso 1 1 calc R . . . .
H7B H 0.686393 0.807874 0.435106 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4842(3) 0.7057(2) 0.47928(10) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.405296 0.748289 0.479391 0.041 Uiso 1 1 calc R . . . .
H8B H 0.545743 0.732088 0.509197 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4519(3) 0.5961(2) 0.49089(12) 0.0396(6) Uani 1 1 d . . . . .
H9A H 0.375204 0.574380 0.467812 0.048 Uiso 1 1 calc R . . . .
H9B H 0.435834 0.583750 0.533563 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5747(3) 0.5420(2) 0.46975(12) 0.0438(6) Uani 1 1 d . . . . .
H10A H 0.553646 0.474388 0.453288 0.053 Uiso 1 1 calc R . . . .
H10B H 0.636712 0.533437 0.502865 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6320(2) 0.61171(19) 0.42118(11) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.720454 0.633999 0.433687 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6413(2) 0.56109(18) 0.36104(12) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.5615(2) 0.57145(16) 0.26042(10) 0.0261(5) Uani 1 1 d . . . . .
C14 C 0.6749(2) 0.53002(19) 0.23534(12) 0.0332(5) Uani 1 1 d . . . . .
H14 H 0.743461 0.509851 0.260795 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6889(2) 0.5180(2) 0.17504(12) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.767166 0.490393 0.159856 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5915(2) 0.54515(18) 0.13616(11) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.602471 0.537518 0.094570 0.042 Uiso 1 1 calc R . . . .
C17 C 0.4786(2) 0.58341(18) 0.15904(10) 0.0296(5) Uani 1 1 d . . . . .
H17 H 0.410912 0.601354 0.132539 0.035 Uiso 1 1 calc R . . . .
C18 C 0.4592(2) 0.59717(17) 0.22061(10) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.3327(2) 0.63625(16) 0.23891(9) 0.0231(4) Uani 1 1 d . . . . .
C20 C 0.2261(2) 0.64221(18) 0.19372(9) 0.0262(5) Uani 1 1 d . . . . .
C21 C 0.1614(2) 0.5541(2) 0.17736(11) 0.0325(5) Uani 1 1 d . . . . .
H21 H 0.189540 0.490365 0.192120 0.039 Uiso 1 1 calc R . . . .
C22 C 0.0556(3) 0.5593(2) 0.13941(11) 0.0430(6) Uani 1 1 d . . . . .
H22 H 0.010909 0.499226 0.128369 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0156(3) 0.6524(3) 0.11778(12) 0.0491(8) Uani 1 1 d . . . . .
H23 H -0.057811 0.656184 0.092470 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0810(3) 0.7391(2) 0.13262(11) 0.0459(7) Uani 1 1 d . . . . .
H24 H 0.053680 0.802380 0.116894 0.055 Uiso 1 1 calc R . . . .
C25 C 0.1872(3) 0.7352(2) 0.17054(10) 0.0335(5) Uani 1 1 d . . . . .
H25 H 0.232702 0.795386 0.180518 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1778(2) 0.69920(17) 0.31070(9) 0.0241(5) Uani 1 1 d . . . . .
H26 H 0.140579 0.741900 0.278258 0.029 Uiso 1 1 calc R . . . .
C27 C 0.1923(2) 0.76407(17) 0.36624(9) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.0858(2) 0.60928(17) 0.32251(10) 0.0281(5) Uani 1 1 d . . . . .
H28A H 0.008040 0.634560 0.343459 0.034 Uiso 1 1 calc R . . . .
H28B H 0.057324 0.580830 0.284042 0.034 Uiso 1 1 calc R . . . .
C29 C 0.1462(2) 0.52623(17) 0.35872(11) 0.0285(5) Uani 1 1 d . . . . .
H29 H 0.214457 0.489963 0.340080 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1166(2) 0.49683(17) 0.41350(10) 0.0260(5) Uani 1 1 d . . . . .
C31 C 0.0104(3) 0.54730(19) 0.44861(11) 0.0337(5) Uani 1 1 d . . . . .
H31A H 0.042553 0.561548 0.489122 0.040 Uiso 1 1 calc R . . . .
H31B H -0.011097 0.612981 0.429786 0.040 Uiso 1 1 calc R . . . .
C32 C 0.1834(2) 0.40946(17) 0.44175(10) 0.0284(5) Uani 1 1 d . . . . .
C33 C 0.1312(3) 0.3598(2) 0.49069(12) 0.0418(6) Uani 1 1 d . . . . .
H33 H 0.054183 0.384993 0.508378 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1901(3) 0.2742(3) 0.51400(14) 0.0544(8) Uani 1 1 d . . . . .
H34 H 0.152853 0.241537 0.547451 0.065 Uiso 1 1 calc R . . . .
C35 C 0.2997(3) 0.2364(2) 0.48986(14) 0.0526(8) Uani 1 1 d . . . . .
H35 H 0.337556 0.176253 0.505285 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3561(3) 0.2859(2) 0.44261(14) 0.0512(8) Uani 1 1 d . . . . .
H36 H 0.433940 0.260545 0.425790 0.061 Uiso 1 1 calc R . . . .
C37 C 0.2999(3) 0.3721(2) 0.41975(12) 0.0411(6) Uani 1 1 d . . . . .
H37 H 0.341604 0.406830 0.388194 0.049 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'
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
O2 Ni1 N1 89.66(7) . . ?
O2 Ni1 N2 177.62(8) . . ?
N2 Ni1 N1 87.96(8) . . ?
N3 Ni1 O2 86.85(7) . . ?
N3 Ni1 N1 175.07(8) . . ?
N3 Ni1 N2 95.52(8) . . ?
C27 O2 Ni1 115.43(14) . . ?
C31 O4 H4 109.5 . . ?
C7 N1 Ni1 108.24(14) . . ?
C8 N1 Ni1 114.98(15) . . ?
C8 N1 C7 109.96(18) . . ?
C8 N1 C11 104.03(17) . . ?
C11 N1 Ni1 105.76(14) . . ?
C11 N1 C7 113.93(18) . . ?
C12 N2 Ni1 113.35(16) . . ?
C12 N2 C13 121.8(2) . . ?
C13 N2 Ni1 124.28(15) . . ?
C19 N3 Ni1 127.46(16) . . ?
C19 N3 C26 121.12(18) . . ?
C26 N3 Ni1 111.33(13) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4A 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 120.0(2) . . ?
C5 C6 C7 121.3(2) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 N1 112.95(19) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 H8A 111.2 . . ?
N1 C8 H8B 111.2 . . ?
N1 C8 C9 102.89(19) . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C8 C9 H9A 111.4 . . ?
C8 C9 H9B 111.4 . . ?
C8 C9 C10 102.1(2) . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 H9A 111.4 . . ?
C10 C9 H9B 111.4 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
C9 C10 C11 105.1(2) . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
N1 C11 C10 105.6(2) . . ?
N1 C11 H11 108.9 . . ?
N1 C11 C12 111.06(18) . . ?
C10 C11 H11 108.9 . . ?
C12 C11 C10 113.3(2) . . ?
C12 C11 H11 108.9 . . ?
O1 C12 N2 128.4(2) . . ?
O1 C12 C11 117.3(2) . . ?
N2 C12 C11 114.3(2) . . ?
N2 C13 C14 122.4(2) . . ?
N2 C13 C18 120.5(2) . . ?
C14 C13 C18 117.0(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(2) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(2) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C19 124.5(2) . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 C19 116.6(2) . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 C20 118.8(2) . . ?
C18 C19 C20 118.78(19) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 C25 119.8(2) . . ?
C25 C20 C19 120.8(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
N3 C26 H26 108.8 . . ?
N3 C26 C27 107.71(17) . . ?
N3 C26 C28 112.12(18) . . ?
C27 C26 H26 108.8 . . ?
C27 C26 C28 110.49(18) . . ?
C28 C26 H26 108.8 . . ?
O2 C27 C26 115.22(19) . . ?
O3 C27 O2 124.6(2) . . ?
O3 C27 C26 120.2(2) . . ?
C26 C28 H28A 108.9 . . ?
C26 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C26 113.52(19) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29 115.8 . . ?
C30 C29 C28 128.4(2) . . ?
C30 C29 H29 115.8 . . ?
C29 C30 C31 121.8(2) . . ?
C29 C30 C32 121.1(2) . . ?
C32 C30 C31 117.1(2) . . ?
O4 C31 C30 113.3(2) . . ?
O4 C31 H31A 108.9 . . ?
O4 C31 H31B 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C30 121.6(2) . . ?
C33 C32 C37 116.8(2) . . ?
C37 C32 C30 121.6(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
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 O2 1.8576(16) . ?
Ni1 N1 1.9319(18) . ?
Ni1 N2 1.8662(19) . ?
Ni1 N3 1.8476(18) . ?
O1 C12 1.238(3) . ?
O2 C27 1.293(3) . ?
O3 C27 1.224(3) . ?
O4 H4 0.8400 . ?
O4 C31 1.423(3) . ?
N1 C7 1.503(3) . ?
N1 C8 1.498(3) . ?
N1 C11 1.500(3) . ?
N2 C12 1.359(3) . ?
N2 C13 1.408(3) . ?
N3 C19 1.296(3) . ?
N3 C26 1.484(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.548(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.515(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.427(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.414(3) . ?
C18 C19 1.464(3) . ?
C19 C20 1.502(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(3) . ?
C26 C28 1.543(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.502(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.330(3) . ?
C30 C31 1.508(3) . ?
C30 C32 1.487(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.392(4) . ?
C32 C37 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(4) . ?
C37 H37 0.9500 . ?
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 O2 C27 O3 175.37(19) . . . . ?
Ni1 O2 C27 C26 -4.0(2) . . . . ?
Ni1 N1 C7 C6 -48.2(2) . . . . ?
Ni1 N1 C8 C9 72.2(2) . . . . ?
Ni1 N1 C11 C10 -97.02(19) . . . . ?
Ni1 N1 C11 C12 26.2(2) . . . . ?
Ni1 N2 C12 O1 172.0(2) . . . . ?
Ni1 N2 C12 C11 -6.8(3) . . . . ?
Ni1 N2 C13 C14 162.38(18) . . . . ?
Ni1 N2 C13 C18 -14.4(3) . . . . ?
Ni1 N3 C19 C18 7.0(3) . . . . ?
Ni1 N3 C19 C20 -173.56(15) . . . . ?
Ni1 N3 C26 C27 18.3(2) . . . . ?
Ni1 N3 C26 C28 -103.48(17) . . . . ?
O2 Ni1 N3 C19 159.4(2) . . . . ?
O2 Ni1 N3 C26 -17.24(15) . . . . ?
N1 Ni1 O2 C27 -171.06(16) . . . . ?
N1 Ni1 N2 C12 18.68(17) . . . . ?
N1 Ni1 N2 C13 -152.88(18) . . . . ?
N1 C8 C9 C10 43.8(2) . . . . ?
N1 C11 C12 O1 167.2(2) . . . . ?
N1 C11 C12 N2 -13.8(3) . . . . ?
N2 Ni1 N3 C19 -20.4(2) . . . . ?
N2 Ni1 N3 C26 162.99(14) . . . . ?
N2 C13 C14 C15 -174.6(2) . . . . ?
N2 C13 C18 C17 174.7(2) . . . . ?
N2 C13 C18 C19 -6.1(3) . . . . ?
N3 Ni1 O2 C27 12.42(17) . . . . ?
N3 Ni1 N2 C12 -164.81(16) . . . . ?
N3 Ni1 N2 C13 23.62(19) . . . . ?
N3 C19 C20 C21 -102.7(3) . . . . ?
N3 C19 C20 C25 73.9(3) . . . . ?
N3 C26 C27 O2 -9.4(3) . . . . ?
N3 C26 C27 O3 171.2(2) . . . . ?
N3 C26 C28 C29 44.8(2) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C1 C6 C7 N1 82.5(3) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
C2 C1 C6 C7 -173.9(2) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -3.1(4) . . . . ?
C4 C5 C6 C7 173.9(2) . . . . ?
C5 C6 C7 N1 -94.4(3) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C7 N1 C8 C9 -165.32(19) . . . . ?
C7 N1 C11 C10 144.2(2) . . . . ?
C7 N1 C11 C12 -92.6(2) . . . . ?
C8 N1 C7 C6 -174.59(19) . . . . ?
C8 N1 C11 C10 24.5(2) . . . . ?
C8 N1 C11 C12 147.7(2) . . . . ?
C8 C9 C10 C11 -28.2(3) . . . . ?
C9 C10 C11 N1 2.5(3) . . . . ?
C9 C10 C11 C12 -119.3(2) . . . . ?
C10 C11 C12 O1 -74.2(3) . . . . ?
C10 C11 C12 N2 104.8(2) . . . . ?
C11 N1 C7 C6 69.1(2) . . . . ?
C11 N1 C8 C9 -42.9(2) . . . . ?
C12 N2 C13 C14 -8.5(3) . . . . ?
C12 N2 C13 C18 174.7(2) . . . . ?
C13 N2 C12 O1 -16.2(4) . . . . ?
C13 N2 C12 C11 165.0(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C18 C19 N3 10.5(4) . . . . ?
C13 C18 C19 C20 -169.0(2) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
C14 C13 C18 C19 176.9(2) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C16 C17 C18 C19 -178.5(2) . . . . ?
C17 C18 C19 N3 -170.3(2) . . . . ?
C17 C18 C19 C20 10.2(3) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
C18 C19 C20 C21 76.8(3) . . . . ?
C18 C19 C20 C25 -106.6(3) . . . . ?
C19 N3 C26 C27 -158.57(19) . . . . ?
C19 N3 C26 C28 79.7(2) . . . . ?
C19 C20 C21 C22 174.6(2) . . . . ?
C19 C20 C25 C24 -174.6(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C20 C25 C24 2.0(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C20 -0.4(4) . . . . ?
C25 C20 C21 C22 -2.0(4) . . . . ?
C26 N3 C19 C18 -176.68(19) . . . . ?
C26 N3 C19 C20 2.7(3) . . . . ?
C26 C28 C29 C30 112.8(3) . . . . ?
C27 C26 C28 C29 -75.3(2) . . . . ?
C28 C26 C27 O2 113.4(2) . . . . ?
C28 C26 C27 O3 -66.0(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C28 C29 C30 C32 177.3(2) . . . . ?
C29 C30 C31 O4 105.2(3) . . . . ?
C29 C30 C32 C33 -161.5(2) . . . . ?
C29 C30 C32 C37 17.1(4) . . . . ?
C30 C32 C33 C34 175.5(3) . . . . ?
C30 C32 C37 C36 -174.3(2) . . . . ?
C31 C30 C32 C33 15.9(3) . . . . ?
C31 C30 C32 C37 -165.4(2) . . . . ?
C32 C30 C31 O4 -72.3(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C33 C32 C37 C36 4.4(4) . . . . ?
C33 C34 C35 C36 2.3(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C32 -2.4(5) . . . . ?
C37 C32 C33 C34 -3.2(4) . . . . ?
