#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704273.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_7704273
loop_
_publ_author_name
'Shvydkiy, Nikita V.'
'Dlin, Egor A.'
'Ivanov, Klimentiy V.'
'Buyanovskaya, Anastasiya G.'
'Nelyubina, Yulia V.'
'Perekalin, Dmitry S.'
_publ_section_title
;
 Synthesis and reactivity of cyclobutadiene nickel bromide.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6801
_journal_page_last               6806
_journal_paper_doi               10.1039/d0dt01510e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H64 Br4 Ni2 P2'
_chemical_formula_sum            'C50 H64 Br4 Ni2 P2'
_chemical_formula_weight         1164.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 143.6071(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5260(9)
_cell_length_b                   16.9081(11)
_cell_length_c                   17.1531(11)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.29
_cell_volume                     2499.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.851
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.0849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.5439.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.116
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0544
_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)+(0.0837P)²+21.7940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4474
_reflns_number_total             5456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01510e3.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7704269--7704273.cif.'
_cod_database_code               7704273
_shelxl_version_number           2014/6
_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   0.823
_shelx_estimated_absorpt_t_min   0.332
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09640(7) 0.61300(3) 0.78891(6) 0.02200(17) Uani 1 1 d . . . . .
Br2 Br -0.32448(6) 0.55757(3) 0.46312(5) 0.01812(16) Uani 1 1 d . . . . .
Ni1 Ni -0.07630(10) 0.49235(5) 0.68322(8) 0.0272(2) Uani 1 1 d . . . . .
P1 P -0.0204(2) 0.43748(10) 0.60266(17) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.0008(8) 0.4718(4) 0.8503(7) 0.0325(15) Uani 1 1 d . . . . .
C2 C -0.0107(9) 0.3994(4) 0.7980(7) 0.0338(15) Uani 1 1 d . . . . .
C3 C -0.1793(8) 0.4098(4) 0.6785(7) 0.0318(15) Uani 1 1 d . . . . .
C4 C -0.1656(8) 0.4841(4) 0.7327(7) 0.0318(15) Uani 1 1 d . . . . .
C5 C 0.1263(9) 0.5098(5) 0.9846(8) 0.0432(18) Uani 1 1 d . . . . .
H5A H 0.1113 0.4941 1.0294 0.052 Uiso 1 1 calc R . . . .
H5B H 0.1145 0.5679 0.9735 0.052 Uiso 1 1 calc R . . . .
C6 C 0.2917(9) 0.4881(6) 1.0729(8) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.3029 0.4304 1.0799 0.073 Uiso 1 1 calc GR . . . .
H6B H 0.3656 0.5109 1.1604 0.073 Uiso 1 1 calc GR . . . .
H6C H 0.3124 0.5091 1.0347 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.0917(9) 0.3300(4) 0.8568(8) 0.0385(17) Uani 1 1 d . . . . .
H7A H 0.1948 0.3478 0.9088 0.046 Uiso 1 1 calc R . . . .
H7B H 0.0470 0.2946 0.7863 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1095(12) 0.2848(5) 0.9459(9) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.1571 0.3193 1.0175 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.1755 0.2383 0.9826 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.0071 0.2677 0.8945 0.074 Uiso 1 1 calc GR . . . .
C9 C -0.3116(9) 0.3567(5) 0.5710(8) 0.0384(17) Uani 1 1 d . . . . .
H9A H -0.2788 0.3159 0.5554 0.046 Uiso 1 1 calc R . . . .
H9B H -0.3971 0.3876 0.4891 0.046 Uiso 1 1 calc R . . . .
C10 C -0.3694(11) 0.3164(5) 0.6067(9) 0.0459(19) Uani 1 1 d . . . . .
H10A H -0.4664 0.2882 0.5297 0.069 Uiso 1 1 calc GR . . . .
H10B H -0.3876 0.3566 0.6344 0.069 Uiso 1 1 calc GR . . . .
H10C H -0.2910 0.2788 0.6785 0.069 Uiso 1 1 calc GR . . . .
C11 C -0.2790(9) 0.5347(5) 0.6977(8) 0.0390(17) Uani 1 1 d . . . . .
H11A H -0.3024 0.5098 0.7327 0.047 Uiso 1 1 calc R . . . .
H11B H -0.3767 0.5365 0.6008 0.047 Uiso 1 1 calc R . . . .
C12 C -0.2240(11) 0.6191(5) 0.7495(9) 0.052(2) Uani 1 1 d . . . . .
H12A H -0.3076 0.6496 0.7168 0.078 Uiso 1 1 calc GR . . . .
H12B H -0.1955 0.6435 0.7191 0.078 Uiso 1 1 calc GR . . . .
H12C H -0.1335 0.6183 0.8457 0.078 Uiso 1 1 calc GR . . . .
C13 C -0.0195(8) 0.5147(4) 0.5282(7) 0.0284(14) Uani 1 1 d . . . . .
H13A H -0.1230 0.5401 0.4566 0.034 Uiso 1 1 calc R . . . .
H13B H 0.0570 0.5557 0.5953 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1693(8) 0.3922(4) 0.7157(7) 0.0284(14) Uani 1 1 d . . . . .
C15 C 0.2973(9) 0.4234(4) 0.8451(7) 0.0339(15) Uani 1 1 d . . . . .
H15 H 0.2806 0.4613 0.8737 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4459(9) 0.3987(5) 0.9292(8) 0.0367(16) Uani 1 1 d . . . . .
H16 H 0.5313 0.4192 1.0160 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4715(9) 0.3436(5) 0.8873(8) 0.0388(17) Uani 1 1 d . . . . .
H17 H 0.5744 0.3277 0.9451 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3469(9) 0.3120(4) 0.7613(8) 0.0357(16) Uani 1 1 d . . . . .
H18 H 0.3643 0.2743 0.7331 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1966(8) 0.3359(4) 0.6768(7) 0.0335(15) Uani 1 1 d . . . . .
H19 H 0.1114 0.3135 0.5915 0.040 Uiso 1 1 calc R . . . .
C20 C -0.1627(8) 0.3652(4) 0.4712(7) 0.0277(13) Uani 1 1 d . . . . .
C21 C -0.1522(9) 0.2859(4) 0.5001(7) 0.0347(15) Uani 1 1 d . . . . .
H21 H -0.0642 0.2678 0.5882 0.042 Uiso 1 1 calc R . . . .
C22 C -0.2700(10) 0.2329(5) 0.4000(8) 0.0404(17) Uani 1 1 d . . . . .
H22 H -0.2624 0.1792 0.4210 0.048 Uiso 1 1 calc R . . . .
C23 C -0.3981(9) 0.2578(5) 0.2705(8) 0.0402(17) Uani 1 1 d . . . . .
H23 H -0.4781 0.2215 0.2030 0.048 Uiso 1 1 calc R . . . .
C24 C -0.4083(9) 0.3361(5) 0.2406(8) 0.0410(18) Uani 1 1 d . . . . .
H24 H -0.4941 0.3533 0.1517 0.049 Uiso 1 1 calc R . . . .
C25 C -0.2928(8) 0.3899(4) 0.3406(7) 0.0347(16) Uani 1 1 d . . . . .
H25 H -0.3028 0.4439 0.3194 0.042 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'
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'
P P 0.1023 0.0942 '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
Br1 Ni1 Br2 96.67(3) . . ?
P1 Ni1 Br1 97.49(5) . . ?
P1 Ni1 Br2 92.70(5) . . ?
C1 Ni1 Br1 91.4(2) . . ?
C1 Ni1 Br2 130.8(2) . . ?
C1 Ni1 P1 134.2(2) . . ?
C2 Ni1 Br1 120.1(2) . . ?
C2 Ni1 Br2 139.3(2) . . ?
C2 Ni1 P1 98.8(2) . . ?
C2 Ni1 C1 40.6(3) . . ?
C3 Ni1 Br1 150.3(2) . . ?
C3 Ni1 Br2 97.0(2) . . ?
C3 Ni1 P1 108.1(2) . . ?
C3 Ni1 C1 60.0(3) . . ?
C3 Ni1 C2 42.3(3) . . ?
C3 Ni1 C4 42.8(3) . . ?
C4 Ni1 Br1 110.6(2) . . ?
C4 Ni1 Br2 91.8(2) . . ?
C4 Ni1 P1 150.9(2) . . ?
C4 Ni1 C1 40.9(3) . . ?
C4 Ni1 C2 60.7(3) . . ?
C13 P1 Ni1 109.7(2) . . ?
C14 P1 Ni1 119.6(2) . . ?
C14 P1 C13 100.8(3) . . ?
C14 P1 C20 105.7(3) . . ?
C20 P1 Ni1 114.6(2) . . ?
C20 P1 C13 104.6(3) . . ?
C2 C1 Ni1 68.0(4) . . ?
C2 C1 C4 91.6(6) . . ?
C2 C1 C5 134.5(7) . . ?
C4 C1 Ni1 67.5(4) . . ?
C4 C1 C5 132.4(7) . . ?
C5 C1 Ni1 132.3(5) . . ?
C1 C2 Ni1 71.3(4) . . ?
C1 C2 C3 89.7(6) . . ?
C1 C2 C7 134.2(7) . . ?
C3 C2 Ni1 66.7(4) . . ?
C3 C2 C7 132.8(7) . . ?
C7 C2 Ni1 134.0(5) . . ?
C2 C3 Ni1 71.0(4) . . ?
C2 C3 C4 89.7(6) . . ?
C2 C3 C9 134.5(7) . . ?
C4 C3 Ni1 70.3(4) . . ?
C4 C3 C9 132.9(7) . . ?
C9 C3 Ni1 130.7(5) . . ?
C1 C4 Ni1 71.6(4) . . ?
C1 C4 C3 89.1(6) . . ?
C1 C4 C11 135.0(7) . . ?
C3 C4 Ni1 66.9(4) . . ?
C3 C4 C11 133.6(7) . . ?
C11 C4 Ni1 131.2(6) . . ?
C1 C5 H5A 108.7 . . ?
C1 C5 H5B 108.7 . . ?
C1 C5 C6 114.4(7) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C2 C7 C8 110.2(7) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.6 . . ?
C3 C9 H9B 109.6 . . ?
C3 C9 C10 110.5(6) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 108.7 . . ?
C4 C11 H11B 108.7 . . ?
C4 C11 C12 114.3(7) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 108.6 . . ?
P1 C13 H13B 108.6 . . ?
C13 C13 P1 114.7(6) 3_566 . ?
C13 C13 H13A 108.6 3_566 . ?
C13 C13 H13B 108.6 3_566 . ?
H13A C13 H13B 107.6 . . ?
C15 C14 P1 117.6(5) . . ?
C19 C14 P1 123.1(5) . . ?
C19 C14 C15 118.9(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(7) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.9(7) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P1 120.9(5) . . ?
C21 C20 C25 118.5(7) . . ?
C25 C20 P1 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(7) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(7) . . ?
C24 C25 H25 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.5337(10) . ?
Br2 Ni1 2.5601(10) . ?
Ni1 P1 2.2881(19) . ?
Ni1 C1 2.103(7) . ?
Ni1 C2 2.059(7) . ?
Ni1 C3 1.999(7) . ?
Ni1 C4 2.047(7) . ?
P1 C13 1.834(7) . ?
P1 C14 1.826(7) . ?
P1 C20 1.829(7) . ?
C1 C2 1.446(10) . ?
C1 C4 1.450(10) . ?
C1 C5 1.511(11) . ?
C2 C3 1.466(11) . ?
C2 C7 1.479(10) . ?
C3 C4 1.477(10) . ?
C3 C9 1.481(10) . ?
C4 C11 1.489(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.539(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C13 1.545(13) 3_566 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.420(10) . ?
C14 C19 1.391(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(10) . ?
C20 C25 1.396(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(11) . ?
C25 H25 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 P1 C13 C13 179.1(6) . . . 3_566 ?
Ni1 P1 C14 C15 -30.0(6) . . . . ?
Ni1 P1 C14 C19 157.8(5) . . . . ?
Ni1 P1 C20 C21 -86.6(6) . . . . ?
Ni1 P1 C20 C25 87.0(6) . . . . ?
Ni1 C1 C2 C3 -65.4(4) . . . . ?
Ni1 C1 C2 C7 134.0(9) . . . . ?
Ni1 C1 C4 C3 65.9(4) . . . . ?
Ni1 C1 C4 C11 -130.5(9) . . . . ?
Ni1 C1 C5 C6 -72.7(10) . . . . ?
Ni1 C2 C3 C4 -69.3(4) . . . . ?
Ni1 C2 C3 C9 129.0(9) . . . . ?
Ni1 C2 C7 C8 174.1(7) . . . . ?
Ni1 C3 C4 C1 -70.4(4) . . . . ?
Ni1 C3 C4 C11 125.6(9) . . . . ?
Ni1 C3 C9 C10 -167.9(6) . . . . ?
Ni1 C4 C11 C12 -63.6(10) . . . . ?
P1 C14 C15 C16 -171.6(6) . . . . ?
P1 C14 C19 C18 170.2(6) . . . . ?
P1 C20 C21 C22 173.2(6) . . . . ?
P1 C20 C25 C24 -174.9(6) . . . . ?
C1 C2 C3 Ni1 69.7(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C9 -161.3(8) . . . . ?
C1 C2 C7 C8 65.5(11) . . . . ?
C1 C4 C11 C12 42.8(12) . . . . ?
C2 C1 C4 Ni1 -65.4(4) . . . . ?
C2 C1 C4 C3 0.5(6) . . . . ?
C2 C1 C4 C11 164.1(9) . . . . ?
C2 C1 C5 C6 28.0(13) . . . . ?
C2 C3 C4 Ni1 69.9(4) . . . . ?
C2 C3 C4 C1 -0.5(5) . . . . ?
C2 C3 C4 C11 -164.5(8) . . . . ?
C2 C3 C9 C10 88.0(10) . . . . ?
C3 C2 C7 C8 -87.6(10) . . . . ?
C3 C4 C11 C12 -160.2(8) . . . . ?
C4 C1 C2 Ni1 64.9(4) . . . . ?
C4 C1 C2 C3 -0.5(6) . . . . ?
C4 C1 C2 C7 -161.1(8) . . . . ?
C4 C1 C5 C6 -170.2(8) . . . . ?
C4 C3 C9 C10 -66.6(11) . . . . ?
C5 C1 C2 Ni1 -128.3(9) . . . . ?
C5 C1 C2 C3 166.2(8) . . . . ?
C5 C1 C2 C7 5.6(15) . . . . ?
C5 C1 C4 Ni1 127.4(9) . . . . ?
C5 C1 C4 C3 -166.7(8) . . . . ?
C5 C1 C4 C11 -3.1(15) . . . . ?
C7 C2 C3 Ni1 -129.2(8) . . . . ?
C7 C2 C3 C4 161.6(8) . . . . ?
C7 C2 C3 C9 -0.2(14) . . . . ?
C9 C3 C4 Ni1 -127.9(8) . . . . ?
C9 C3 C4 C1 161.7(8) . . . . ?
C9 C3 C4 C11 -2.3(14) . . . . ?
C13 P1 C14 C15 90.2(6) . . . . ?
C13 P1 C14 C19 -82.1(6) . . . . ?
C13 P1 C20 C21 153.3(6) . . . . ?
C13 P1 C20 C25 -33.2(6) . . . . ?
C14 P1 C13 C13 52.0(7) . . . 3_566 ?
C14 P1 C20 C21 47.3(6) . . . . ?
C14 P1 C20 C25 -139.1(6) . . . . ?
C14 C15 C16 C17 0.7(11) . . . . ?
C15 C14 C19 C18 -2.0(11) . . . . ?
C15 C16 C17 C18 -1.4(12) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C17 C18 C19 C14 1.3(11) . . . . ?
C19 C14 C15 C16 1.0(11) . . . . ?
C20 P1 C13 C13 -57.5(8) . . . 3_566 ?
C20 P1 C14 C15 -161.1(5) . . . . ?
C20 P1 C14 C19 26.6(7) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C21 C20 C25 C24 -1.2(11) . . . . ?
C21 C22 C23 C24 0.2(12) . . . . ?
C22 C23 C24 C25 -1.9(12) . . . . ?
C23 C24 C25 C20 2.4(12) . . . . ?
C25 C20 C21 C22 -0.5(11) . . . . ?
