#------------------------------------------------------------------------------
#$Date: 2021-11-25 00:57:55 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129297.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_7129297
loop_
_publ_author_name
'Jiang, Shengjie'
'Cai, Yanping'
'Carpentier, Ambre'
'del Rosal, Iker'
'Maron, Laurent'
'Xu, Xin'
_publ_section_title
;
 Nickel-catalyzed synthesis of Zn(i)--Zn(i) bonded compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05719G
_journal_year                    2021
_chemical_formula_moiety         'C27 H43 N2 Ni O2 P Zn'
_chemical_formula_sum            'C27 H43 N2 Ni O2 P Zn'
_chemical_formula_weight         582.68
_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   mixed
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.649(3)
_cell_angle_beta                 90.677(3)
_cell_angle_gamma                113.428(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3843(8)
_cell_length_b                   8.4994(8)
_cell_length_c                   22.612(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.63
_cell_volume                     1469.1(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0746
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.628
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1699 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.7076.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0643
_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)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5387
_reflns_number_total             6735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05719g2.cif
_cod_data_source_block           Complex_4
_cod_original_cell_volume        1469.0(2)
_cod_database_code               7129297
_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   0.955
_shelx_estimated_absorpt_t_min   0.545
_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 Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
Zn1 Zn 0.30941(5) 0.56200(5) 0.24873(2) 0.02116(17) Uani 1 1 d . . . . .
H H 0.466(9) 0.756(8) 0.269(3) 0.09(2) Uiso 1 1 d . . . . .
Ni1 Ni 0.48665(6) 0.69101(6) 0.34062(2) 0.02452(17) Uani 1 1 d . . . . .
P1 P 0.25160(12) 0.67331(12) 0.38840(4) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.7577(4) 1.0178(4) 0.39115(16) 0.0540(9) Uani 1 1 d . . . . .
O2 O 0.5732(5) 0.3914(5) 0.3422(2) 0.0664(11) Uani 1 1 d . . . . .
N1 N 0.3065(4) 0.5242(4) 0.16254(14) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.0891(4) 0.3718(4) 0.26153(14) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.1904(6) 0.3562(6) 0.06493(17) 0.0341(9) Uani 1 1 d . . . . .
H1A H 0.175922 0.450172 0.046837 0.051 Uiso 1 1 calc R U . . .
H1B H 0.096695 0.245985 0.049458 0.051 Uiso 1 1 calc R U . . .
H1C H 0.303062 0.353885 0.055187 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1833(4) 0.3848(5) 0.13198(16) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.0467(5) 0.2601(5) 0.15792(18) 0.0268(8) Uani 1 1 d . . . . .
H3 H -0.028607 0.166096 0.130970 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0030(5) 0.2523(4) 0.21847(18) 0.0249(8) Uani 1 1 d . . . . .
C5 C -0.1563(6) 0.0939(5) 0.2302(2) 0.0390(10) Uani 1 1 d . . . . .
H5A H -0.124183 0.032543 0.259532 0.058 Uiso 1 1 calc R U . . .
H5B H -0.200318 0.017358 0.192998 0.058 Uiso 1 1 calc R U . . .
H5C H -0.246869 0.129784 0.245542 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0319(6) 0.3528(5) 0.32297(19) 0.0402(11) Uani 1 1 d . . . . .
H6A H 0.108083 0.312960 0.345476 0.048 Uiso 1 1 calc R U . . .
H6B H -0.088335 0.263412 0.321750 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0367(5) 0.5207(5) 0.3555(2) 0.0345(9) Uani 1 1 d . . . . .
H7A H -0.045972 0.491987 0.387624 0.041 Uiso 1 1 calc R U . . .
H7B H -0.005195 0.579483 0.327161 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2449(6) 0.6133(5) 0.46525(18) 0.0327(9) Uani 1 1 d . . . . .
H8 H 0.135807 0.614142 0.482403 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3996(6) 0.7452(6) 0.5042(2) 0.0461(12) Uani 1 1 d . . . . .
H9A H 0.508320 0.749601 0.487393 0.069 Uiso 1 1 calc R U . . .
H9B H 0.393875 0.711415 0.544557 0.069 Uiso 1 1 calc R U . . .
H9C H 0.395796 0.859300 0.505539 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2409(7) 0.4319(6) 0.4661(2) 0.0468(12) Uani 1 1 d . . . . .
H10A H 0.131306 0.346749 0.446606 0.070 Uiso 1 1 calc R U . . .
H10B H 0.249830 0.409017 0.507357 0.070 Uiso 1 1 calc R U . . .
H10C H 0.338916 0.423699 0.444783 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2270(6) 0.8819(5) 0.3987(2) 0.0348(9) Uani 1 1 d . . . . .
H11 H 0.336793 0.967635 0.420116 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0772(7) 0.8836(7) 0.4369(3) 0.0552(14) Uani 1 1 d . . . . .
H12A H -0.032914 0.794235 0.419438 0.083 Uiso 1 1 calc R U . . .
H12B H 0.071448 0.996830 0.438298 0.083 Uiso 1 1 calc R U . . .
H12C H 0.097672 0.860893 0.477346 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2159(8) 0.9468(7) 0.3386(2) 0.0553(14) Uani 1 1 d . . . . .
H13A H 0.313264 0.946093 0.315174 0.083 Uiso 1 1 calc R U . . .
H13B H 0.221514 1.064680 0.345134 0.083 Uiso 1 1 calc R U . . .
H13C H 0.105706 0.871274 0.316948 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4448(4) 0.6382(4) 0.12971(14) 0.0182(7) Uani 1 1 d . . . . .
C15 C 0.4250(5) 0.7739(4) 0.10474(16) 0.0228(7) Uani 1 1 d . . . . .
C16 C 0.5595(5) 0.8797(5) 0.07331(17) 0.0266(8) Uani 1 1 d . . . . .
H16 H 0.546203 0.970531 0.055314 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7134(5) 0.8556(5) 0.06763(17) 0.0270(8) Uani 1 1 d . . . . .
H17 H 0.804124 0.928231 0.045662 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7323(5) 0.7245(5) 0.09439(18) 0.0290(8) Uani 1 1 d . . . . .
H18 H 0.838329 0.709279 0.091232 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6011(5) 0.6144(5) 0.12570(17) 0.0245(8) Uani 1 1 d . . . . .
C20 C 0.2607(5) 0.8076(5) 0.11211(18) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.162469 0.694910 0.116662 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2792(7) 0.9287(7) 0.1685(2) 0.0524(13) Uani 1 1 d . . . . .
H21A H 0.298626 0.876258 0.203121 0.079 Uiso 1 1 calc R U . . .
H21B H 0.172523 0.949077 0.172700 0.079 Uiso 1 1 calc R U . . .
H21C H 0.378221 1.038638 0.166056 0.079 Uiso 1 1 calc R U . . .
C22 C 0.2127(6) 0.8801(7) 0.0581(2) 0.0472(12) Uani 1 1 d . . . . .
H22A H 0.301100 0.996126 0.055015 0.071 Uiso 1 1 calc R U . . .
H22B H 0.099001 0.885596 0.062995 0.071 Uiso 1 1 calc R U . . .
H22C H 0.207387 0.804618 0.021731 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6306(5) 0.4715(5) 0.1534(2) 0.0369(10) Uani 1 1 d . . . . .
H23 H 0.520179 0.400093 0.171288 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7748(7) 0.5469(7) 0.2036(2) 0.0497(12) Uani 1 1 d . . . . .
H24C H 0.747903 0.626225 0.232128 0.075 Uiso 1 1 calc R U . . .
H24A H 0.886665 0.609373 0.186699 0.075 Uiso 1 1 calc R U . . .
H24B H 0.781620 0.452973 0.223992 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6730(7) 0.3530(6) 0.1065(3) 0.0529(13) Uani 1 1 d . . . . .
H25A H 0.580072 0.306819 0.074905 0.079 Uiso 1 1 calc R U . . .
H25B H 0.682359 0.257491 0.125194 0.079 Uiso 1 1 calc R U . . .
H25C H 0.783657 0.418781 0.089480 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6543(5) 0.8899(6) 0.37062(19) 0.0353(10) Uani 1 1 d . . . . .
C27 C 0.5353(5) 0.5075(6) 0.34104(19) 0.0360(9) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Ni1 Zn1 H 47(2) . . ?
N1 Zn1 H 107(2) . . ?
N1 Zn1 Ni1 146.27(9) . . ?
N1 Zn1 N2 98.99(13) . . ?
N2 Zn1 H 152(2) . . ?
N2 Zn1 Ni1 112.41(9) . . ?
Zn1 Ni1 H 43(2) . . ?
P1 Ni1 Zn1 90.46(3) . . ?
P1 Ni1 H 107(2) . . ?
C26 Ni1 Zn1 139.31(14) . . ?
C26 Ni1 H 96(2) . . ?
C26 Ni1 P1 105.52(14) . . ?
C27 Ni1 Zn1 89.56(14) . . ?
C27 Ni1 H 116(2) . . ?
C27 Ni1 P1 114.08(14) . . ?
C27 Ni1 C26 115.7(2) . . ?
C7 P1 Ni1 118.47(14) . . ?
C7 P1 C8 101.9(2) . . ?
C7 P1 C11 103.1(2) . . ?
C8 P1 Ni1 115.70(14) . . ?
C8 P1 C11 103.06(19) . . ?
C11 P1 Ni1 112.71(14) . . ?
C2 N1 Zn1 120.9(2) . . ?
C2 N1 C14 117.9(3) . . ?
C14 N1 Zn1 121.1(2) . . ?
C4 N2 Zn1 121.5(3) . . ?
C4 N2 C6 119.5(3) . . ?
C6 N2 Zn1 118.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.2(3) . . ?
N1 C2 C3 124.2(3) . . ?
C3 C2 C1 116.6(3) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 130.0(3) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 123.7(3) . . ?
N2 C4 C5 121.3(4) . . ?
C3 C4 C5 115.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
N2 C6 C7 112.6(3) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
P1 C7 H7A 108.4 . . ?
P1 C7 H7B 108.4 . . ?
C6 C7 P1 115.5(3) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.7(3) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C10 110.4(4) . . ?
C10 C8 P1 111.6(3) . . ?
C10 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 106.3 . . ?
C12 C11 P1 115.4(3) . . ?
C12 C11 H11 106.3 . . ?
C13 C11 P1 110.9(3) . . ?
C13 C11 H11 106.3 . . ?
C13 C11 C12 110.8(4) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 120.3(3) . . ?
C15 C14 C19 120.8(3) . . ?
C19 C14 N1 118.9(3) . . ?
C14 C15 C20 121.2(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C20 120.1(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C23 122.8(3) . . ?
C18 C19 C14 118.4(3) . . ?
C18 C19 C23 118.9(3) . . ?
C15 C20 H20 107.7 . . ?
C15 C20 C21 110.4(3) . . ?
C15 C20 C22 113.0(3) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C22 110.1(4) . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 107.8 . . ?
C19 C23 C24 110.9(4) . . ?
C19 C23 C25 111.5(4) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 110.8(4) . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Ni1 177.7(4) . . ?
O2 C27 Ni1 177.4(4) . . ?
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
Zn1 H 1.67(7) . ?
Zn1 Ni1 2.4312(6) . ?
Zn1 N1 1.942(3) . ?
Zn1 N2 1.959(3) . ?
Ni1 H 1.79(7) . ?
Ni1 P1 2.2182(10) . ?
Ni1 C26 1.777(4) . ?
Ni1 C27 1.763(4) . ?
P1 C7 1.845(4) . ?
P1 C8 1.854(4) . ?
P1 C11 1.858(4) . ?
O1 C26 1.136(5) . ?
O2 C27 1.153(5) . ?
N1 C2 1.340(5) . ?
N1 C14 1.450(4) . ?
N2 C4 1.306(5) . ?
N2 C6 1.478(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(5) . ?
C2 C3 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(6) . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.528(6) . ?
C8 C10 1.531(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.537(6) . ?
C11 C13 1.532(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.398(5) . ?
C14 C19 1.406(5) . ?
C15 C16 1.388(5) . ?
C15 C20 1.522(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 C23 1.521(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(6) . ?
C20 C22 1.540(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.540(7) . ?
C23 C25 1.532(7) . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
Zn1 N1 C2 C1 -177.4(3) . . . . ?
Zn1 N1 C2 C3 1.9(5) . . . . ?
Zn1 N1 C14 C15 -96.2(3) . . . . ?
Zn1 N1 C14 C19 81.1(3) . . . . ?
Zn1 N2 C4 C3 -8.5(5) . . . . ?
Zn1 N2 C4 C5 172.7(3) . . . . ?
Zn1 N2 C6 C7 50.3(5) . . . . ?
Ni1 P1 C7 C6 35.2(4) . . . . ?
Ni1 P1 C8 C9 59.8(3) . . . . ?
Ni1 P1 C8 C10 -63.5(3) . . . . ?
Ni1 P1 C11 C12 -174.1(3) . . . . ?
Ni1 P1 C11 C13 58.8(4) . . . . ?
N1 C2 C3 C4 2.2(6) . . . . ?
N1 C14 C15 C16 -179.6(3) . . . . ?
N1 C14 C15 C20 1.1(5) . . . . ?
N1 C14 C19 C18 -179.8(3) . . . . ?
N1 C14 C19 C23 1.2(5) . . . . ?
N2 C6 C7 P1 -81.9(5) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C2 N1 C14 C15 88.5(4) . . . . ?
C2 N1 C14 C19 -94.2(4) . . . . ?
C2 C3 C4 N2 1.6(6) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C4 N2 C6 C7 -137.2(4) . . . . ?
C6 N2 C4 C3 179.2(4) . . . . ?
C6 N2 C4 C5 0.4(6) . . . . ?
C7 P1 C8 C9 -170.3(3) . . . . ?
C7 P1 C8 C10 66.4(4) . . . . ?
C7 P1 C11 C12 57.0(4) . . . . ?
C7 P1 C11 C13 -70.1(4) . . . . ?
C8 P1 C7 C6 -93.0(4) . . . . ?
C8 P1 C11 C12 -48.7(4) . . . . ?
C8 P1 C11 C13 -175.8(4) . . . . ?
C11 P1 C7 C6 160.4(3) . . . . ?
C11 P1 C8 C9 -63.7(4) . . . . ?
C11 P1 C8 C10 173.0(3) . . . . ?
C14 N1 C2 C1 -2.1(5) . . . . ?
C14 N1 C2 C3 177.2(3) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
C14 C15 C20 C21 89.0(4) . . . . ?
C14 C15 C20 C22 -147.3(4) . . . . ?
C14 C19 C23 C24 -114.6(4) . . . . ?
C14 C19 C23 C25 121.4(4) . . . . ?
C15 C14 C19 C18 -2.5(5) . . . . ?
C15 C14 C19 C23 178.5(4) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C15 C20 C21 -90.3(4) . . . . ?
C16 C15 C20 C22 33.4(5) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C17 C18 C19 C23 179.3(4) . . . . ?
C18 C19 C23 C24 66.4(5) . . . . ?
C18 C19 C23 C25 -57.5(5) . . . . ?
C19 C14 C15 C16 3.1(5) . . . . ?
C19 C14 C15 C20 -176.2(3) . . . . ?
C20 C15 C16 C17 177.8(4) . . . . ?
