#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:07:58 +0300 (Fri, 05 May 2023) $
#$Revision: 283426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062341.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_7062341
loop_
_publ_author_name
'Kazakov, Gennady G.'
'Druzhkov, Nikolay O.'
'Rumyantcev, Roman V.'
'Fukin, Georgy K.'
'Starikov, Andrey G.'
'Piskunov, Alexandr V.'
'Cherkasov, Vladimir K.'
_publ_section_title
;
 The reactivity of N-heterocyclic diphospholenes towards iron triad
 carbonyls
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5953
_journal_page_last               5960
_journal_paper_doi               10.1039/D3NJ00450C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C80 H84 N4 Ni2 O8 P2'
_chemical_formula_weight         1408.87
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.9470(10)
_cell_angle_beta                 96.6470(10)
_cell_angle_gamma                108.7910(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8356(3)
_cell_length_b                   12.3643(4)
_cell_length_c                   13.0056(4)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.47
_cell_measurement_theta_min      2.75
_cell_volume                     1699.19(9)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35302
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.631
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         15580
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0396
_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)+(0.0434P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12560
_reflns_number_total             15580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00450c3.cif
_cod_data_source_block           nicopnn
_cod_depositor_comments
'Adding full bibliography for 7062340--7062343.cif.'
_cod_database_code               7062341
_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_min   0.806
_shelx_estimated_absorpt_t_max   0.913
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
Ni1 Ni 0.57981(2) 0.59488(2) 0.56695(2) 0.01031(4) Uani 1 1 d . . . . .
P1 P 0.61325(2) 0.48850(2) 0.42339(2) 0.00973(5) Uani 1 1 d . . . . .
N1 N 0.70227(8) 0.40248(8) 0.40319(7) 0.01065(15) Uani 1 1 d . . . . .
N2 N 0.65892(8) 0.54544(8) 0.32149(7) 0.01030(15) Uani 1 1 d . . . . .
C1 C 0.75020(9) 0.40311(9) 0.30901(8) 0.01038(16) Uani 1 1 d . . . . .
C2 C 0.72293(9) 0.48175(9) 0.26169(8) 0.01067(16) Uani 1 1 d . . . . .
C3 C 0.75441(10) 0.49327(10) 0.16087(8) 0.01169(17) Uani 1 1 d . . . . .
C4 C 0.71435(11) 0.56290(10) 0.10476(9) 0.01470(19) Uani 1 1 d . . . . .
H4A H 0.666556 0.606194 0.135403 0.018 Uiso 1 1 calc R U . . .
C5 C 0.74366(11) 0.56872(11) 0.00655(9) 0.0169(2) Uani 1 1 d . . . . .
H5A H 0.716820 0.616512 -0.029719 0.020 Uiso 1 1 calc R U . . .
C6 C 0.81300(12) 0.50436(11) -0.04016(9) 0.0184(2) Uani 1 1 d . . . . .
H6A H 0.833668 0.508991 -0.107743 0.022 Uiso 1 1 calc R U . . .
C7 C 0.85115(11) 0.43442(11) 0.01194(9) 0.0168(2) Uani 1 1 d . . . . .
H7A H 0.897316 0.390428 -0.020910 0.020 Uiso 1 1 calc R U . . .
C8 C 0.82327(10) 0.42647(10) 0.11319(9) 0.01274(18) Uani 1 1 d . . . . .
C9 C 0.85987(10) 0.34992(10) 0.16707(9) 0.01230(17) Uani 1 1 d . . . . .
C10 C 0.93229(11) 0.28592(11) 0.12299(10) 0.0168(2) Uani 1 1 d . . . . .
H10A H 0.954406 0.291308 0.056046 0.020 Uiso 1 1 calc R U . . .
C11 C 0.97150(11) 0.21610(11) 0.17459(10) 0.0183(2) Uani 1 1 d . . . . .
H11A H 1.019109 0.173196 0.142884 0.022 Uiso 1 1 calc R U . . .
C12 C 0.94090(11) 0.20863(11) 0.27391(10) 0.0170(2) Uani 1 1 d . . . . .
H12A H 0.969758 0.162299 0.310640 0.020 Uiso 1 1 calc R U . . .
C13 C 0.86914(10) 0.26810(10) 0.31877(9) 0.01449(19) Uani 1 1 d . . . . .
H13A H 0.849151 0.262228 0.386293 0.017 Uiso 1 1 calc R U . . .
C14 C 0.82463(10) 0.33786(9) 0.26598(9) 0.01173(17) Uani 1 1 d . . . . .
C15 C 0.69424(10) 0.31512(10) 0.45902(9) 0.01197(17) Uani 1 1 d . . . . .
C16 C 0.61645(11) 0.19551(10) 0.40666(11) 0.0175(2) Uani 1 1 d . . . . .
C17 C 0.61199(13) 0.11335(12) 0.46389(14) 0.0267(3) Uani 1 1 d . . . . .
H17A H 0.560042 0.031435 0.430509 0.032 Uiso 1 1 calc R U . . .
C18 C 0.68176(14) 0.14898(14) 0.56827(14) 0.0298(3) Uani 1 1 d . . . . .
H18A H 0.675951 0.091875 0.606183 0.036 Uiso 1 1 calc R U . . .
C19 C 0.75979(13) 0.26714(13) 0.61761(11) 0.0238(3) Uani 1 1 d . . . . .
H19A H 0.807846 0.290535 0.689006 0.029 Uiso 1 1 calc R U . . .
C20 C 0.76861(10) 0.35253(11) 0.56337(9) 0.01494(19) Uani 1 1 d . . . . .
C21 C 0.54562(12) 0.15474(12) 0.29145(11) 0.0239(3) Uani 1 1 d . . . . .
H21A H 0.483986 0.073881 0.274779 0.036 Uiso 1 1 calc R U . . .
H21B H 0.601496 0.153127 0.241538 0.036 Uiso 1 1 calc R U . . .
H21C H 0.505097 0.210575 0.282768 0.036 Uiso 1 1 calc R U . . .
C22 C 0.86377(11) 0.47658(12) 0.61130(10) 0.0205(2) Uani 1 1 d . . . . .
H22A H 0.827978 0.535656 0.602058 0.031 Uiso 1 1 calc R U . . .
H22B H 0.931960 0.483314 0.574089 0.031 Uiso 1 1 calc R U . . .
H22C H 0.893669 0.491966 0.689132 0.031 Uiso 1 1 calc R U . . .
C23 C 0.69105(10) 0.67234(9) 0.33520(8) 0.01144(17) Uani 1 1 d . . . . .
C24 C 0.60152(11) 0.71353(10) 0.29809(9) 0.01443(19) Uani 1 1 d . . . . .
C25 C 0.63620(13) 0.83522(11) 0.30632(11) 0.0205(2) Uani 1 1 d . . . . .
H25A H 0.577109 0.864452 0.280617 0.025 Uiso 1 1 calc R U . . .
C26 C 0.75579(13) 0.91371(11) 0.35156(11) 0.0233(2) Uani 1 1 d . . . . .
H26A H 0.778378 0.996234 0.356600 0.028 Uiso 1 1 calc R U . . .
C27 C 0.84233(12) 0.87187(11) 0.38940(11) 0.0200(2) Uani 1 1 d . . . . .
H27A H 0.923986 0.926519 0.420648 0.024 Uiso 1 1 calc R U . . .
C28 C 0.81212(10) 0.75099(10) 0.38259(9) 0.01459(19) Uani 1 1 d . . . . .
C29 C 0.47140(11) 0.63008(12) 0.24930(11) 0.0202(2) Uani 1 1 d . . . . .
H29A H 0.429991 0.667031 0.207164 0.030 Uiso 1 1 calc R U . . .
H29B H 0.429382 0.614766 0.307667 0.030 Uiso 1 1 calc R U . . .
H29C H 0.469848 0.553943 0.201187 0.030 Uiso 1 1 calc R U . . .
C30 C 0.90802(11) 0.70903(12) 0.42661(11) 0.0199(2) Uani 1 1 d . . . . .
H30A H 0.875572 0.660286 0.472687 0.030 Uiso 1 1 calc R U . . .
H30B H 0.980523 0.778981 0.469929 0.030 Uiso 1 1 calc R U . . .
H30C H 0.930382 0.660521 0.365849 0.030 Uiso 1 1 calc R U . . .
O1 O 0.65409(9) 0.84420(8) 0.56379(8) 0.02390(19) Uani 1 1 d . . . . .
C31 C 0.61587(11) 0.74446(11) 0.55596(9) 0.01602(19) Uani 1 1 d . . . . .
O2 O 0.72854(10) 0.64344(10) 0.78093(8) 0.0291(2) Uani 1 1 d . . . . .
C32 C 0.66921(11) 0.61569(11) 0.69597(10) 0.0176(2) Uani 1 1 d . . . . .
O1S O 0.52089(10) 0.91355(10) 0.09188(9) 0.0312(2) Uani 1 1 d . . . . .
C1S C 0.44753(13) 0.79870(13) 0.01640(13) 0.0272(3) Uani 1 1 d . . . . .
H1SA H 0.401799 0.807594 -0.047642 0.033 Uiso 1 1 calc R U . . .
H1SB H 0.388220 0.751679 0.051095 0.033 Uiso 1 1 calc R U . . .
C2S C 0.53512(14) 0.73594(13) -0.01804(14) 0.0305(3) Uani 1 1 d D . . . .
H2SA H 0.530338 0.672555 0.016615 0.037 Uiso 0.816(6) 1 calc R U P A 1
H2SB H 0.516235 0.699062 -0.098211 0.037 Uiso 0.816(6) 1 calc R U P A 1
H2SC H 0.500254 0.673536 -0.090317 0.037 Uiso 0.184(6) 1 calc R U P A 2
H2SD H 0.558707 0.699564 0.036359 0.037 Uiso 0.184(6) 1 calc R U P A 2
C3S C 0.66087(19) 0.83571(18) 0.0213(2) 0.0277(4) Uani 0.816(6) 1 d D . P A 1
H3SA H 0.709834 0.826109 0.083022 0.033 Uiso 0.816(6) 1 calc R U P A 1
H3SB H 0.705915 0.836685 -0.038231 0.033 Uiso 0.816(6) 1 calc R U P A 1
C3* C 0.6466(9) 0.8474(8) -0.0219(9) 0.030(2) Uani 0.184(6) 1 d D . P A 2
H3SC H 0.725779 0.839905 0.000721 0.036 Uiso 0.184(6) 1 calc R U P A 2
H3SD H 0.640163 0.855929 -0.095794 0.036 Uiso 0.184(6) 1 calc R U P A 2
C4S C 0.63272(16) 0.94902(14) 0.05687(17) 0.0385(4) Uani 1 1 d D . . . .
H4SA H 0.698678 1.011553 0.117267 0.046 Uiso 0.816(6) 1 calc R U P A 1
H4SB H 0.623768 0.981196 -0.004591 0.046 Uiso 0.816(6) 1 calc R U P A 1
H4SC H 0.701833 0.983233 0.120959 0.046 Uiso 0.184(6) 1 calc R U P A 2
H4SD H 0.635649 1.012618 0.022895 0.046 Uiso 0.184(6) 1 calc R U P A 2
O2S O 0.87468(10) 0.20296(10) 0.83727(9) 0.0285(2) Uani 1 1 d . . . . .
C5S C 0.79629(14) 0.09387(17) 0.84751(15) 0.0350(3) Uani 1 1 d . . . . .
H5SA H 0.730446 0.049131 0.781054 0.042 Uiso 1 1 calc R U . . .
H5SB H 0.758401 0.110677 0.910853 0.042 Uiso 1 1 calc R U . . .
C6S C 0.87472(18) 0.02048(16) 0.86341(18) 0.0419(4) Uani 1 1 d D . . . .
H6SA H 0.843390 -0.058856 0.806077 0.050 Uiso 0.816(6) 1 calc R U P A 1
H6SB H 0.877388 0.008155 0.935770 0.050 Uiso 0.816(6) 1 calc R U P A 1
H6SC H 0.924220 0.049980 0.938686 0.050 Uiso 0.184(6) 1 calc R U P A 2
H6SD H 0.825257 -0.066338 0.844075 0.050 Uiso 0.184(6) 1 calc R U P A 2
C7S C 1.00266(18) 0.0995(2) 0.8544(2) 0.0306(5) Uani 0.816(6) 1 d D . P A 1
H7SA H 1.055985 0.148053 0.927222 0.037 Uiso 0.816(6) 1 calc R U P A 1
H7SB H 1.043448 0.049981 0.812851 0.037 Uiso 0.816(6) 1 calc R U P A 1
C7* C 0.9516(13) 0.0469(9) 0.7830(13) 0.050(4) Uani 0.184(6) 1 d D . P A 2
H7*A H 0.908602 -0.006444 0.708077 0.060 Uiso 0.184(6) 1 calc R U P A 2
H7*B H 1.030517 0.037204 0.801350 0.060 Uiso 0.184(6) 1 calc R U P A 2
C8S C 0.97072(15) 0.17761(15) 0.79388(14) 0.0314(3) Uani 1 1 d D . . . .
H8SA H 1.041735 0.252583 0.806557 0.038 Uiso 0.816(6) 1 calc R U P A 1
H8SB H 0.943506 0.134602 0.714575 0.038 Uiso 0.816(6) 1 calc R U P A 1
H8SC H 1.050553 0.231586 0.842967 0.038 Uiso 0.184(6) 1 calc R U P A 2
H8SD H 0.969920 0.190191 0.721685 0.038 Uiso 0.184(6) 1 calc R U P A 2
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'
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'
Ni Ni 0.3393 1.1124 '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
C32 Ni1 C31 104.98(6) . . ?
C32 Ni1 P1 117.84(4) . . ?
C31 Ni1 P1 106.63(4) . . ?
C32 Ni1 P1 105.60(4) . 2_666 ?
C31 Ni1 P1 112.59(4) . 2_666 ?
P1 Ni1 P1 109.289(10) . 2_666 ?
C32 Ni1 Ni1 129.27(4) . 2_666 ?
C31 Ni1 Ni1 125.48(4) . 2_666 ?
P1 Ni1 Ni1 55.928(9) . 2_666 ?
P1 Ni1 Ni1 53.360(9) 2_666 2_666 ?
N2 P1 N1 90.44(4) . . ?
N2 P1 Ni1 122.28(3) . . ?
N1 P1 Ni1 133.22(3) . . ?
N2 P1 Ni1 124.65(3) . 2_666 ?
N1 P1 Ni1 119.87(3) . 2_666 ?
Ni1 P1 Ni1 70.711(10) . 2_666 ?
C1 N1 C15 124.96(8) . . ?
C1 N1 P1 112.69(7) . . ?
C15 N1 P1 119.85(7) . . ?
C2 N2 C23 119.32(8) . . ?
C2 N2 P1 111.44(7) . . ?
C23 N2 P1 120.63(7) . . ?
C2 C1 N1 111.31(9) . . ?
C2 C1 C14 121.27(9) . . ?
N1 C1 C14 127.33(9) . . ?
C1 C2 N2 112.83(9) . . ?
C1 C2 C3 122.26(9) . . ?
N2 C2 C3 124.89(9) . . ?
C4 C3 C8 119.16(9) . . ?
C4 C3 C2 122.78(9) . . ?
C8 C3 C2 117.97(9) . . ?
C5 C4 C3 120.92(10) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.16(11) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C7 C6 C5 119.95(10) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 121.56(10) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 118.22(10) . . ?
C7 C8 C9 121.91(10) . . ?
C3 C8 C9 119.84(9) . . ?
C10 C9 C14 118.28(10) . . ?
C10 C9 C8 120.77(10) . . ?
C14 C9 C8 120.96(9) . . ?
C11 C10 C9 121.75(10) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.69(10) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.36(11) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.18(10) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 118.64(9) . . ?
C13 C14 C1 123.92(9) . . ?
C9 C14 C1 117.36(9) . . ?
C16 C15 C20 122.33(10) . . ?
C16 C15 N1 119.30(10) . . ?
C20 C15 N1 118.33(10) . . ?
C17 C16 C15 117.35(12) . . ?
C17 C16 C21 120.84(12) . . ?
C15 C16 C21 121.72(11) . . ?
C18 C17 C16 121.31(13) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C17 120.36(12) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.55(13) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 118.05(12) . . ?
C19 C20 C22 120.32(11) . . ?
C15 C20 C22 121.35(10) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 121.47(10) . . ?
C28 C23 N2 119.08(9) . . ?
C24 C23 N2 119.43(10) . . ?
C25 C24 C23 118.47(11) . . ?
C25 C24 C29 119.92(10) . . ?
C23 C24 C29 121.61(10) . . ?
C26 C25 C24 120.73(11) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 119.98(11) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 121.37(12) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C23 117.96(11) . . ?
C27 C28 C30 119.95(11) . . ?
C23 C28 C30 122.08(10) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 Ni1 168.50(11) . . ?
O2 C32 Ni1 171.67(12) . . ?
C4S O1S C1S 105.73(12) . . ?
O1S C1S C2S 106.36(11) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.6 . . ?
C3S C2S C1S 104.41(13) . . ?
C1S C2S C3* 99.8(4) . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C1S C2S H2SC 111.8 . . ?
C3* C2S H2SC 111.8 . . ?
C1S C2S H2SD 111.8 . . ?
C3* C2S H2SD 111.8 . . ?
H2SC C2S H2SD 109.5 . . ?
C4S C3S C2S 103.51(15) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.0 . . ?
C4S C3* C2S 102.3(6) . . ?
C4S C3* H3SC 111.3 . . ?
C2S C3* H3SC 111.3 . . ?
C4S C3* H3SD 111.3 . . ?
C2S C3* H3SD 111.3 . . ?
H3SC C3* H3SD 109.2 . . ?
O1S C4S C3* 111.9(4) . . ?
O1S C4S C3S 105.19(14) . . ?
O1S C4S H4SA 110.7 . . ?
C3S C4S H4SA 110.7 . . ?
O1S C4S H4SB 110.7 . . ?
C3S C4S H4SB 110.7 . . ?
H4SA C4S H4SB 108.8 . . ?
O1S C4S H4SC 109.2 . . ?
C3* C4S H4SC 109.2 . . ?
O1S C4S H4SD 109.2 . . ?
C3* C4S H4SD 109.2 . . ?
H4SC C4S H4SD 107.9 . . ?
C8S O2S C5S 106.53(12) . . ?
O2S C5S C6S 107.03(13) . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.6 . . ?
C7* C6S C5S 98.3(4) . . ?
C5S C6S C7S 103.24(13) . . ?
C5S C6S H6SA 111.1 . . ?
C7S C6S H6SA 111.1 . . ?
C5S C6S H6SB 111.1 . . ?
C7S C6S H6SB 111.1 . . ?
H6SA C6S H6SB 109.1 . . ?
C7* C6S H6SC 112.1 . . ?
C5S C6S H6SC 112.1 . . ?
C7* C6S H6SD 112.1 . . ?
C5S C6S H6SD 112.1 . . ?
H6SC C6S H6SD 109.8 . . ?
C8S C7S C6S 101.68(14) . . ?
C8S C7S H7SA 111.4 . . ?
C6S C7S H7SA 111.4 . . ?
C8S C7S H7SB 111.4 . . ?
C6S C7S H7SB 111.4 . . ?
H7SA C7S H7SB 109.3 . . ?
C6S C7* C8S 103.3(6) . . ?
C6S C7* H7*A 111.1 . . ?
C8S C7* H7*A 111.1 . . ?
C6S C7* H7*B 111.1 . . ?
C8S C7* H7*B 111.1 . . ?
H7*A C7* H7*B 109.1 . . ?
O2S C8S C7S 104.32(13) . . ?
O2S C8S C7* 107.7(4) . . ?
O2S C8S H8SA 110.9 . . ?
C7S C8S H8SA 110.9 . . ?
O2S C8S H8SB 110.9 . . ?
C7S C8S H8SB 110.9 . . ?
H8SA C8S H8SB 108.9 . . ?
O2S C8S H8SC 110.2 . . ?
C7* C8S H8SC 110.2 . . ?
O2S C8S H8SD 110.2 . . ?
C7* C8S H8SD 110.2 . . ?
H8SC C8S H8SD 108.5 . . ?
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 C32 1.7866(12) . ?
Ni1 C31 1.8068(12) . ?
Ni1 P1 2.1477(3) . ?
Ni1 P1 2.2171(3) 2_666 ?
Ni1 Ni1 2.5263(3) 2_666 ?
P1 N2 1.7164(9) . ?
P1 N1 1.7182(9) . ?
N1 C1 1.4089(13) . ?
N1 C15 1.4344(13) . ?
N2 C2 1.4155(13) . ?
N2 C23 1.4470(13) . ?
C1 C2 1.3760(14) . ?
C1 C14 1.4420(14) . ?
C2 C3 1.4330(14) . ?
C3 C4 1.4161(15) . ?
C3 C8 1.4204(15) . ?
C4 C5 1.3752(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.4010(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3761(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.4138(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.4529(15) . ?
C9 C10 1.4164(15) . ?
C9 C14 1.4262(15) . ?
C10 C11 1.3768(17) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3988(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3777(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.4167(15) . ?
C13 H13A 0.9500 . ?
C15 C16 1.3988(16) . ?
C15 C20 1.4028(16) . ?
C16 C17 1.3976(18) . ?
C16 C21 1.4997(19) . ?
C17 C18 1.384(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.3977(16) . ?
C19 H19A 0.9500 . ?
C20 C22 1.4970(18) . ?
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 C28 1.4027(16) . ?
C23 C24 1.4041(15) . ?
C24 C25 1.3974(16) . ?
C24 C29 1.5005(17) . ?
C25 C26 1.385(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.3839(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3963(16) . ?
C27 H27A 0.9500 . ?
C28 C30 1.5057(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.1407(15) . ?
O2 C32 1.1408(15) . ?
O1S C4S 1.421(2) . ?
O1S C1S 1.4224(18) . ?
C1S C2S 1.524(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.521(3) . ?
C2S C3* 1.588(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C3S C4S 1.513(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3* C4S 1.471(9) . ?
C3* H3SC 0.9900 . ?
C3* H3SD 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
O2S C8S 1.4127(18) . ?
O2S C5S 1.419(2) . ?
C5S C6S 1.524(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7* 1.495(9) . ?
C6S C7S 1.552(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9900 . ?
C6S H6SD 0.9900 . ?
C7S C8S 1.501(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7* C8S 1.523(8) . ?
C7* H7*A 0.9900 . ?
C7* H7*B 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
