# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_psh_115_0m
_database_code_depnum_ccdc_archive 'CCDC 2281089'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H48 N Ni P2)'
_chemical_formula_sum            'C78 H96 N2 Ni2 P4'
_chemical_formula_weight         1302.86
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3611(4)
_cell_length_b                   12.8811(6)
_cell_length_c                   14.9160(7)
_cell_angle_alpha                97.778(2)
_cell_angle_beta                 103.185(2)
_cell_angle_gamma                90.545(2)
_cell_volume                     1733.54(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.6358.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Reddish orange'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.195
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4800
_reflns_number_total             6224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.112
_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)+(0.0372P)²+3.9209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C37(H37), C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C18(H18), C20(H20), C9(H9), C17(H17), C19(H19), C2(H2),
 C11(H11), C24(H24), C25(H25), C27(H27), C23(H23), C26(H26)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C30(H30A,
 H30B,H30C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71530(4) 0.12693(3) 0.16992(3) 0.01899(13) Uani 1 1 d . . . . .
P2 P 0.74297(9) 0.20850(6) 0.05472(5) 0.01790(19) Uani 1 1 d . . . . .
P1 P 0.68162(9) 0.06043(6) 0.29145(5) 0.01688(18) Uani 1 1 d . . . . .
N1 N 0.7025(3) 0.26334(19) 0.23901(16) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.6680(3) 0.4643(2) 0.3376(2) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.4994(3) 0.4510(2) 0.2968(2) 0.0163(6) Uani 1 1 d . . . . .
C6 C 0.7096(3) 0.2726(2) 0.3333(2) 0.0151(6) Uani 1 1 d . . . . .
C13 C 0.7376(3) 0.3526(2) 0.2053(2) 0.0151(6) Uani 1 1 d . . . . .
C5 C 0.7125(3) 0.3706(2) 0.3898(2) 0.0141(6) Uani 1 1 d . . . . .
C4 C 0.7380(3) 0.3737(2) 0.4855(2) 0.0154(6) Uani 1 1 d . . . . .
H4 H 0.744592 0.439944 0.523260 0.019 Uiso 1 1 calc R U . . .
C21 C 0.8538(3) 0.5987(2) 0.4432(2) 0.0186(7) Uani 1 1 d . . . . .
H21 H 0.928586 0.552318 0.432993 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7696(3) 0.3415(2) 0.1165(2) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.7545(3) 0.2832(2) 0.5285(2) 0.0159(6) Uani 1 1 d . . . . .
C16 C 0.7072(3) 0.5701(2) 0.4001(2) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.6383(4) 0.7347(2) 0.4748(2) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.563625 0.781027 0.485512 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8918(3) 0.6937(2) 0.5007(2) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.992061 0.712322 0.528800 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7419(3) 0.4540(2) 0.25564(19) 0.0147(6) Uani 1 1 d . . . . .
C1 C 0.7120(3) 0.1797(2) 0.3748(2) 0.0158(6) Uani 1 1 d . . . . .
C9 C 0.7931(3) 0.5389(2) 0.2212(2) 0.0180(6) Uani 1 1 d . . . . .
H9 H 0.798631 0.606721 0.256316 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6008(3) 0.6402(2) 0.4166(2) 0.0188(7) Uani 1 1 d . . . . .
H17 H 0.500589 0.622989 0.387409 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7826(4) 0.7618(2) 0.5171(2) 0.0228(7) Uani 1 1 d . . . . .
H19 H 0.807872 0.826385 0.557202 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8363(3) 0.5279(2) 0.1374(2) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.7925(4) 0.2894(3) 0.6337(2) 0.0218(7) Uani 1 1 d . . . . .
H14A H 0.898188 0.281380 0.655751 0.033 Uiso 1 1 calc R U . . .
H14B H 0.738258 0.233196 0.651691 0.033 Uiso 1 1 calc R U . . .
H14C H 0.765504 0.357488 0.661622 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7357(3) 0.1870(2) 0.4712(2) 0.0171(6) Uani 1 1 d . . . . .
H2 H 0.739199 0.124390 0.498618 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8189(3) 0.4292(2) 0.0843(2) 0.0191(7) Uani 1 1 d . . . . .
H11 H 0.840959 0.421210 0.024718 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7950(4) -0.0389(2) 0.3480(2) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.770841 -0.043092 0.409407 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2561(3) 0.4054(3) 0.3137(2) 0.0233(7) Uani 1 1 d . . . . .
H24 H 0.195348 0.379523 0.349481 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1937(4) 0.4349(3) 0.2286(2) 0.0250(7) Uani 1 1 d . . . . .
H25 H 0.090224 0.429997 0.205500 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4878(4) 0.0186(3) 0.2833(2) 0.0239(7) Uani 1 1 d . . . . .
H31 H 0.463397 -0.044436 0.234680 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4349(3) 0.4797(3) 0.2111(2) 0.0219(7) Uani 1 1 d . . . . .
H27 H 0.495000 0.505249 0.174774 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9019(4) 0.6200(3) 0.1061(2) 0.0257(7) Uani 1 1 d . . . . .
H15A H 0.859682 0.684684 0.129141 0.039 Uiso 1 1 calc R U . . .
H15B H 0.880232 0.610988 0.037965 0.039 Uiso 1 1 calc R U . . .
H15C H 1.008523 0.624114 0.130758 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4078(3) 0.4131(2) 0.3476(2) 0.0200(7) Uani 1 1 d . . . . .
H23 H 0.449477 0.392216 0.406307 0.024 Uiso 1 1 calc R U . . .
C37 C 0.5737(4) 0.2093(3) -0.0384(2) 0.0272(8) Uani 1 1 d . . . . .
H37 H 0.561987 0.139101 -0.077723 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2836(4) 0.4717(3) 0.1775(2) 0.0283(8) Uani 1 1 d . . . . .
H26 H 0.241482 0.491765 0.118486 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8944(4) 0.1925(3) -0.0051(2) 0.0277(8) Uani 1 1 d . . . . .
H34 H 0.899309 0.254516 -0.038198 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3867(4) 0.1053(3) 0.2491(3) 0.0306(8) Uani 1 1 d . . . . .
H33A H 0.408849 0.168934 0.294802 0.046 Uiso 1 1 calc R U . . .
H33B H 0.284058 0.082032 0.241433 0.046 Uiso 1 1 calc R U . . .
H33C H 0.402535 0.120194 0.189356 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4574(4) -0.0121(3) 0.3724(2) 0.0307(8) Uani 1 1 d . . . . .
H32A H 0.517775 -0.070831 0.390597 0.046 Uiso 1 1 calc R U . . .
H32B H 0.353309 -0.033014 0.361860 0.046 Uiso 1 1 calc R U . . .
H32C H 0.481458 0.047867 0.421968 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8691(4) 0.0936(3) -0.0768(3) 0.0378(9) Uani 1 1 d . . . . .
H35A H 0.851201 0.033115 -0.046796 0.057 Uiso 1 1 calc R U . . .
H35B H 0.956041 0.082536 -0.102470 0.057 Uiso 1 1 calc R U . . .
H35C H 0.783663 0.101668 -0.126968 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9570(4) -0.0060(3) 0.3651(3) 0.0370(9) Uani 1 1 d . . . . .
H29A H 0.981168 0.001706 0.305671 0.055 Uiso 1 1 calc R U . . .
H29B H 1.017375 -0.059677 0.394046 0.055 Uiso 1 1 calc R U . . .
H29C H 0.976604 0.060982 0.406386 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0383(4) 0.1903(3) 0.0673(3) 0.0365(9) Uani 1 1 d . . . . .
H36A H 1.055371 0.256978 0.109132 0.055 Uiso 1 1 calc R U . . .
H36B H 1.119418 0.179605 0.035911 0.055 Uiso 1 1 calc R U . . .
H36C H 1.032717 0.132740 0.103312 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7621(4) -0.1464(3) 0.2887(3) 0.0323(8) Uani 1 1 d . . . . .
H30A H 0.658728 -0.167289 0.281370 0.049 Uiso 1 1 calc R U . . .
H30B H 0.824683 -0.197979 0.319303 0.049 Uiso 1 1 calc R U . . .
H30C H 0.781919 -0.142825 0.227442 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4420(4) 0.2209(4) 0.0057(3) 0.0475(11) Uani 1 1 d . . . . .
H39A H 0.439821 0.164805 0.043763 0.071 Uiso 1 1 calc R U . . .
H39B H 0.351441 0.216080 -0.043341 0.071 Uiso 1 1 calc R U . . .
H39C H 0.449847 0.289090 0.044910 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5777(5) 0.2917(3) -0.1024(3) 0.0420(10) Uani 1 1 d . . . . .
H38A H 0.590837 0.361670 -0.065848 0.063 Uiso 1 1 calc R U . . .
H38B H 0.485211 0.286998 -0.149766 0.063 Uiso 1 1 calc R U . . .
H38C H 0.659606 0.279147 -0.132814 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.1932(9) . ?
Ni1 P1 2.1897(9) . ?
Ni1 N1 1.932(2) . ?
P2 C12 1.818(3) . ?
P2 C37 1.854(3) . ?
P2 C34 1.839(3) . ?
P1 C1 1.817(3) . ?
P1 C28 1.840(3) . ?
P1 C31 1.860(3) . ?
N1 C6 1.381(4) . ?
N1 C13 1.381(4) . ?
C7 C22 1.556(4) . ?
C7 C5 1.533(4) . ?
C7 C16 1.534(4) . ?
C7 C8 1.528(4) . ?
C22 C27 1.384(4) . ?
C22 C23 1.391(4) . ?
C6 C5 1.416(4) . ?
C6 C1 1.418(4) . ?
C13 C12 1.412(4) . ?
C13 C8 1.411(4) . ?
C5 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(4) . ?
C21 H21 0.9500 . ?
C21 C16 1.398(4) . ?
C21 C20 1.389(4) . ?
C12 C11 1.400(4) . ?
C3 C14 1.518(4) . ?
C3 C2 1.392(4) . ?
C16 C17 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(4) . ?
C18 C19 1.374(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(4) . ?
C8 C9 1.395(4) . ?
C1 C2 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C10 C11 1.390(4) . ?
C10 C15 1.507(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.526(5) . ?
C28 C30 1.526(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C24 C23 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(5) . ?
C31 H31 1.0000 . ?
C31 C33 1.535(5) . ?
C31 C32 1.521(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23 0.9500 . ?
C37 H37 1.0000 . ?
C37 C39 1.524(5) . ?
C37 C38 1.526(5) . ?
C26 H26 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.527(5) . ?
C34 C36 1.526(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
P1 Ni1 P2 174.30(3) . . ?
N1 Ni1 P2 87.36(8) . . ?
N1 Ni1 P1 87.06(8) . . ?
C12 P2 Ni1 98.44(10) . . ?
C12 P2 C37 105.43(15) . . ?
C12 P2 C34 104.89(15) . . ?
C37 P2 Ni1 114.14(12) . . ?
C34 P2 Ni1 125.78(12) . . ?
C34 P2 C37 105.72(16) . . ?
C1 P1 Ni1 98.59(10) . . ?
C1 P1 C28 106.38(14) . . ?
C1 P1 C31 104.18(14) . . ?
C28 P1 Ni1 125.32(11) . . ?
C28 P1 C31 105.88(15) . . ?
C31 P1 Ni1 114.00(11) . . ?
C6 N1 Ni1 119.7(2) . . ?
C13 N1 Ni1 119.80(19) . . ?
C13 N1 C6 116.8(2) . . ?
C5 C7 C22 106.7(2) . . ?
C5 C7 C16 112.8(2) . . ?
C16 C7 C22 110.5(2) . . ?
C8 C7 C22 107.3(2) . . ?
C8 C7 C5 107.1(2) . . ?
C8 C7 C16 112.0(2) . . ?
C27 C22 C7 121.7(3) . . ?
C27 C22 C23 117.8(3) . . ?
C23 C22 C7 120.5(3) . . ?
N1 C6 C5 122.8(3) . . ?
N1 C6 C1 118.4(3) . . ?
C5 C6 C1 118.7(3) . . ?
N1 C13 C12 118.4(3) . . ?
N1 C13 C8 122.7(3) . . ?
C8 C13 C12 118.9(3) . . ?
C6 C5 C7 115.7(2) . . ?
C4 C5 C7 124.8(3) . . ?
C4 C5 C6 119.0(3) . . ?
C5 C4 H4 118.7 . . ?
C5 C4 C3 122.6(3) . . ?
C3 C4 H4 118.7 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C16 121.1(3) . . ?
C13 C12 P2 114.3(2) . . ?
C11 C12 P2 126.1(2) . . ?
C11 C12 C13 119.6(3) . . ?
C4 C3 C14 121.4(3) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C14 121.2(3) . . ?
C21 C16 C7 120.1(3) . . ?
C17 C16 C7 122.2(3) . . ?
C17 C16 C21 117.8(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C13 C8 C7 116.1(3) . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 C13 119.1(3) . . ?
C6 C1 P1 113.6(2) . . ?
C2 C1 P1 126.9(2) . . ?
C2 C1 C6 119.5(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 C15 120.7(3) . . ?
C11 C10 C15 121.3(3) . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
P1 C28 H28 108.6 . . ?
C29 C28 P1 109.5(2) . . ?
C29 C28 H28 108.6 . . ?
C29 C28 C30 111.0(3) . . ?
C30 C28 P1 110.6(2) . . ?
C30 C28 H28 108.6 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
P1 C31 H31 107.3 . . ?
C33 C31 P1 109.2(2) . . ?
C33 C31 H31 107.3 . . ?
C32 C31 P1 114.9(2) . . ?
C32 C31 H31 107.3 . . ?
C32 C31 C33 110.7(3) . . ?
C22 C27 H27 119.5 . . ?
C22 C27 C26 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
P2 C37 H37 107.2 . . ?
C39 C37 P2 109.0(2) . . ?
C39 C37 H37 107.2 . . ?
C39 C37 C38 111.5(3) . . ?
C38 C37 P2 114.2(2) . . ?
C38 C37 H37 107.2 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
P2 C34 H34 108.5 . . ?
C35 C34 P2 111.1(2) . . ?
C35 C34 H34 108.5 . . ?
C36 C34 P2 108.9(2) . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 111.4(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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 P2 C12 C13 -11.2(2) . . . . ?
Ni1 P2 C12 C11 168.0(2) . . . . ?
Ni1 P2 C37 C39 36.9(3) . . . . ?
Ni1 P2 C37 C38 162.4(2) . . . . ?
Ni1 P2 C34 C35 80.1(3) . . . . ?
Ni1 P2 C34 C36 -43.0(3) . . . . ?
Ni1 P1 C1 C6 14.5(2) . . . . ?
Ni1 P1 C1 C2 -165.8(3) . . . . ?
Ni1 P1 C28 C29 48.7(3) . . . . ?
Ni1 P1 C28 C30 -73.9(3) . . . . ?
Ni1 P1 C31 C33 -46.0(2) . . . . ?
Ni1 P1 C31 C32 -171.0(2) . . . . ?
Ni1 N1 C6 C5 174.9(2) . . . . ?
Ni1 N1 C6 C1 -5.9(4) . . . . ?
Ni1 N1 C13 C12 5.5(4) . . . . ?
Ni1 N1 C13 C8 -174.8(2) . . . . ?
P2 C12 C11 C10 -179.7(2) . . . . ?
P1 C1 C2 C3 -178.5(2) . . . . ?
N1 C6 C5 C7 15.1(4) . . . . ?
N1 C6 C5 C4 -172.1(3) . . . . ?
N1 C6 C1 P1 -7.4(4) . . . . ?
N1 C6 C1 C2 172.8(3) . . . . ?
N1 C13 C12 P2 5.3(4) . . . . ?
N1 C13 C12 C11 -174.0(3) . . . . ?
N1 C13 C8 C7 -15.4(4) . . . . ?
N1 C13 C8 C9 173.3(3) . . . . ?
C7 C22 C27 C26 -177.2(3) . . . . ?
C7 C22 C23 C24 177.1(3) . . . . ?
C7 C5 C4 C3 169.1(3) . . . . ?
C7 C16 C17 C18 178.7(3) . . . . ?
C7 C8 C9 C10 -168.6(3) . . . . ?
C22 C7 C5 C6 71.7(3) . . . . ?
C22 C7 C5 C4 -100.7(3) . . . . ?
C22 C7 C16 C21 -179.2(3) . . . . ?
C22 C7 C16 C17 1.1(4) . . . . ?
C22 C7 C8 C13 -71.0(3) . . . . ?
C22 C7 C8 C9 99.8(3) . . . . ?
C22 C27 C26 C25 0.0(5) . . . . ?
C6 N1 C13 C12 163.5(3) . . . . ?
C6 N1 C13 C8 -16.8(4) . . . . ?
C6 C5 C4 C3 -3.0(4) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C13 N1 C6 C5 16.9(4) . . . . ?
C13 N1 C6 C1 -164.0(3) . . . . ?
C13 C12 C11 C10 -0.5(4) . . . . ?
C13 C8 C9 C10 1.9(4) . . . . ?
C5 C7 C22 C27 -144.0(3) . . . . ?
C5 C7 C22 C23 38.4(4) . . . . ?
C5 C7 C16 C21 61.3(4) . . . . ?
C5 C7 C16 C17 -118.3(3) . . . . ?
C5 C7 C8 C13 43.2(3) . . . . ?
C5 C7 C8 C9 -145.9(3) . . . . ?
C5 C6 C1 P1 171.7(2) . . . . ?
C5 C6 C1 C2 -8.0(4) . . . . ?
C5 C4 C3 C14 175.9(3) . . . . ?
C5 C4 C3 C2 -3.7(4) . . . . ?
C4 C3 C2 C1 4.6(4) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C21 C20 C19 C18 -1.1(5) . . . . ?
C12 P2 C37 C39 -70.0(3) . . . . ?
C12 P2 C37 C38 55.5(3) . . . . ?
C12 P2 C34 C35 -167.7(3) . . . . ?
C12 P2 C34 C36 69.3(3) . . . . ?
C12 C13 C8 C7 164.3(3) . . . . ?
C12 C13 C8 C9 -7.0(4) . . . . ?
C16 C7 C22 C27 93.0(3) . . . . ?
C16 C7 C22 C23 -84.7(3) . . . . ?
C16 C7 C5 C6 -166.7(2) . . . . ?
C16 C7 C5 C4 21.0(4) . . . . ?
C16 C7 C8 C13 167.4(2) . . . . ?
C16 C7 C8 C9 -21.7(4) . . . . ?
C16 C21 C20 C19 0.8(5) . . . . ?
C20 C21 C16 C7 -179.5(3) . . . . ?
C20 C21 C16 C17 0.2(4) . . . . ?
C8 C7 C22 C27 -29.5(4) . . . . ?
C8 C7 C22 C23 152.9(3) . . . . ?
C8 C7 C5 C6 -43.0(3) . . . . ?
C8 C7 C5 C4 144.7(3) . . . . ?
C8 C7 C16 C21 -59.6(3) . . . . ?
C8 C7 C16 C17 120.8(3) . . . . ?
C8 C13 C12 P2 -174.4(2) . . . . ?
C8 C13 C12 C11 6.3(4) . . . . ?
C8 C9 C10 C11 3.9(4) . . . . ?
C8 C9 C10 C15 -175.3(3) . . . . ?
C1 P1 C28 C29 -64.8(3) . . . . ?
C1 P1 C28 C30 172.5(2) . . . . ?
C1 P1 C31 C33 60.3(3) . . . . ?
C1 P1 C31 C32 -64.7(3) . . . . ?
C1 C6 C5 C7 -164.0(3) . . . . ?
C1 C6 C5 C4 8.8(4) . . . . ?
C9 C10 C11 C12 -4.6(4) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
C14 C3 C2 C1 -175.0(3) . . . . ?
C28 P1 C1 C6 145.3(2) . . . . ?
C28 P1 C1 C2 -35.0(3) . . . . ?
C28 P1 C31 C33 172.3(2) . . . . ?
C28 P1 C31 C32 47.3(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C24 C23 C22 0.2(5) . . . . ?
C31 P1 C1 C6 -103.1(2) . . . . ?
C31 P1 C1 C2 76.6(3) . . . . ?
C31 P1 C28 C29 -175.3(2) . . . . ?
C31 P1 C28 C30 62.1(3) . . . . ?
C27 C22 C23 C24 -0.7(5) . . . . ?
C15 C10 C11 C12 174.5(3) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C37 P2 C12 C13 106.8(2) . . . . ?
C37 P2 C12 C11 -74.0(3) . . . . ?
C37 P2 C34 C35 -56.5(3) . . . . ?
C37 P2 C34 C36 -179.6(2) . . . . ?
C34 P2 C12 C13 -141.8(2) . . . . ?
C34 P2 C12 C11 37.3(3) . . . . ?
C34 P2 C37 C39 179.2(3) . . . . ?
C34 P2 C37 C38 -55.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PSH_117
_database_code_depnum_ccdc_archive 'CCDC 2322241'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C40 H48 N Ni O P2), C5 H12'
_chemical_formula_sum            'C85 H108 N2 Ni2 O2 P4'
_chemical_formula_weight         1431.03

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   8.6902(4)
_cell_length_b                   20.5325(8)
_cell_length_c                   21.3234(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.697(2)
_cell_angle_gamma                90
_cell_volume                     3778.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.15

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2498
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius 3.0 microfocus source'
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110748
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_full        25.185
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6802
_reflns_number_gt                5554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+3.6336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6802
_refine_ls_number_parameters     463
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24165(4) 0.59422(2) 0.22877(2) 0.01707(12) Uani 1 1 d . . . . .
P1 P 0.18654(7) 0.51383(3) 0.29416(3) 0.01565(16) Uani 1 1 d . . . . .
P2 P 0.40614(8) 0.64166(3) 0.16848(3) 0.01659(16) Uani 1 1 d . . . . .
N1 N 0.3841(2) 0.62388(10) 0.29964(10) 0.0159(4) Uani 1 1 d . . . . .
O1 O -0.0452(2) 0.61126(11) 0.14452(10) 0.0363(5) Uani 1 1 d . . . . .
C5 C 0.4370(3) 0.60536(12) 0.47351(12) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.495087 0.624099 0.509521 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3331(3) 0.55505(12) 0.48231(12) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.2548(3) 0.52631(12) 0.42884(12) 0.0178(5) Uani 1 1 d . . . . .
H3 H 0.185425 0.491372 0.433500 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4583(3) 0.62890(11) 0.41417(12) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.3751(3) 0.60121(11) 0.36023(12) 0.0155(5) Uani 1 1 d . . . . .
C28 C 0.2835(3) 0.43429(12) 0.28578(13) 0.0208(6) Uani 1 1 d . . . . .
H28 H 0.235692 0.414490 0.245278 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4341(3) 0.74938(12) 0.40065(12) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.2763(3) 0.54778(11) 0.36853(12) 0.0161(5) Uani 1 1 d . . . . .
C9 C 0.7519(3) 0.71572(12) 0.32970(12) 0.0208(6) Uani 1 1 d . . . . .
H9 H 0.818817 0.732720 0.364228 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0134(3) 0.49335(12) 0.30787(13) 0.0208(6) Uani 1 1 d . . . . .
H31 H -0.008646 0.465860 0.346758 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3073(3) 0.53367(13) 0.54805(12) 0.0222(6) Uani 1 1 d . . . . .
H14A H 0.388956 0.503083 0.564239 0.033 Uiso 1 1 calc R U . . .
H14B H 0.206127 0.512274 0.546723 0.033 Uiso 1 1 calc R U . . .
H14C H 0.309954 0.571772 0.575829 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6137(3) 0.68648(12) 0.34142(12) 0.0168(5) Uani 1 1 d . . . . .
C23 C 0.2904(3) 0.74532(13) 0.42210(14) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.261382 0.706075 0.441193 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6948(3) 0.69797(12) 0.21887(12) 0.0188(5) Uani 1 1 d . . . . .
H11 H 0.719959 0.703183 0.176984 0.023 Uiso 1 1 calc R U . . .
C30 C 0.2648(4) 0.38509(13) 0.33816(14) 0.0293(7) Uani 1 1 d . . . . .
H30A H 0.319376 0.400925 0.378063 0.044 Uiso 1 1 calc R U . . .
H30B H 0.308509 0.343108 0.327408 0.044 Uiso 1 1 calc R U . . .
H30C H 0.154536 0.379707 0.342597 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5176(3) 0.65868(11) 0.29074(12) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.5499(3) 0.69113(12) 0.40540(12) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.5567(3) 0.66717(11) 0.22917(12) 0.0168(5) Uani 1 1 d . . . . .
C16 C 0.6844(3) 0.69940(13) 0.45800(12) 0.0228(6) Uani 1 1 d . . . . .
C21 C 0.7924(3) 0.64899(14) 0.46789(13) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.777396 0.610350 0.443429 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3224(3) 0.72027(13) 0.13661(13) 0.0237(6) Uani 1 1 d . . . . .
H37 H 0.218000 0.710421 0.113621 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7954(3) 0.72094(12) 0.26905(12) 0.0203(6) Uani 1 1 d . . . . .
C32 C -0.0941(3) 0.45435(14) 0.25300(14) 0.0281(6) Uani 1 1 d . . . . .
H32A H -0.088623 0.478232 0.213526 0.042 Uiso 1 1 calc R U . . .
H32B H -0.202793 0.447608 0.259360 0.042 Uiso 1 1 calc R U . . .
H32C H -0.042750 0.412048 0.250726 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5063(3) 0.60592(13) 0.10474(13) 0.0237(6) Uani 1 1 d . . . . .
H34 H 0.583020 0.638313 0.092241 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4542(3) 0.44597(14) 0.27912(14) 0.0290(7) Uani 1 1 d . . . . .
H29A H 0.462973 0.475634 0.243716 0.044 Uiso 1 1 calc R U . . .
H29B H 0.504037 0.404423 0.271251 0.044 Uiso 1 1 calc R U . . .
H29C H 0.505201 0.465337 0.318125 0.044 Uiso 1 1 calc R U . . .
C17 C 0.7091(4) 0.75544(15) 0.49471(14) 0.0329(7) Uani 1 1 d . . . . .
H17 H 0.637814 0.790600 0.488985 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9207(4) 0.65406(17) 0.51246(15) 0.0393(8) Uani 1 1 d . . . . .
H20 H 0.993652 0.619473 0.518137 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1025(3) 0.55536(13) 0.31928(14) 0.0270(6) Uani 1 1 d . . . . .
H33A H -0.047119 0.579616 0.354525 0.041 Uiso 1 1 calc R U . . .
H33B H -0.206242 0.543952 0.329496 0.041 Uiso 1 1 calc R U . . .
H33C H -0.111547 0.582386 0.281139 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9500(3) 0.75077(15) 0.25892(14) 0.0299(7) Uani 1 1 d . . . . .
H15A H 0.962973 0.792210 0.281729 0.045 Uiso 1 1 calc R U . . .
H15B H 0.953251 0.758449 0.213738 0.045 Uiso 1 1 calc R U . . .
H15C H 1.033661 0.720960 0.274745 0.045 Uiso 1 1 calc R U . . .
C39 C 0.2972(3) 0.76482(13) 0.19212(15) 0.0308(7) Uani 1 1 d . . . . .
H39A H 0.244869 0.740458 0.222985 0.046 Uiso 1 1 calc R U . . .
H39B H 0.233145 0.802064 0.176699 0.046 Uiso 1 1 calc R U . . .
H39C H 0.397643 0.780452 0.212199 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1869(4) 0.79741(15) 0.41639(15) 0.0383(8) Uani 1 1 d . . . . .
H24 H 0.089309 0.793686 0.432028 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3902(4) 0.59054(16) 0.04669(15) 0.0400(8) Uani 1 1 d . . . . .
H35A H 0.314042 0.558839 0.058240 0.060 Uiso 1 1 calc R U . . .
H35B H 0.445584 0.572351 0.013223 0.060 Uiso 1 1 calc R U . . .
H35C H 0.336946 0.630607 0.031560 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9423(4) 0.7103(2) 0.54905(15) 0.0472(10) Uani 1 1 d . . . . .
H19 H 1.029257 0.714086 0.580278 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0654(3) 0.60590(13) 0.17899(13) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.8381(4) 0.75992(19) 0.53971(15) 0.0455(10) Uani 1 1 d . . . . .
H18 H 0.853726 0.798350 0.564445 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4706(5) 0.80716(14) 0.37184(16) 0.0474(10) Uani 1 1 d . . . . .
H27 H 0.567861 0.811432 0.355975 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2264(5) 0.85425(17) 0.38806(15) 0.0524(11) Uani 1 1 d . . . . .
H25 H 0.156335 0.889939 0.383996 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5927(4) 0.54530(14) 0.12878(15) 0.0331(7) Uani 1 1 d . . . . .
H36A H 0.663180 0.555978 0.166655 0.050 Uiso 1 1 calc R U . . .
H36B H 0.652377 0.528409 0.096079 0.050 Uiso 1 1 calc R U . . .
H36C H 0.518403 0.512221 0.139199 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4134(4) 0.75614(14) 0.09113(15) 0.0330(7) Uani 1 1 d . . . . .
H38A H 0.517775 0.765548 0.111805 0.049 Uiso 1 1 calc R U . . .
H38B H 0.360809 0.797067 0.078365 0.049 Uiso 1 1 calc R U . . .
H38C H 0.420768 0.729049 0.053756 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3662(6) 0.85886(16) 0.36599(18) 0.0629(13) Uani 1 1 d . . . . .
H26 H 0.393358 0.897999 0.346217 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1697(10) 0.4164(5) 0.1012(4) 0.057(2) Uani 0.5 1 d D . P A -1
H41A H 0.247577 0.381842 0.101158 0.086 Uiso 0.5 1 calc R U P A -1
H41B H 0.082856 0.400783 0.122564 0.086 Uiso 0.5 1 calc R U P A -1
H41C H 0.216271 0.454607 0.123394 0.086 Uiso 0.5 1 calc R U P A -1
C42 C 0.112(3) 0.4345(9) 0.0343(6) 0.050(4) Uani 0.5 1 d D . P A -1
H42A H 0.056581 0.396655 0.013712 0.060 Uiso 0.5 1 calc R U P A -1
H42B H 0.202637 0.443405 0.011423 0.060 Uiso 0.5 1 calc R U P A -1
C43 C 0.006(3) 0.4927(11) 0.0270(17) 0.048(5) Uani 0.5 1 d D . P A -1
H43A H -0.093311 0.480890 0.042727 0.057 Uiso 0.5 1 calc R U P A -1
H43B H 0.052997 0.528279 0.054115 0.057 Uiso 0.5 1 calc R U P A -1
C44 C -0.028(3) 0.5177(12) -0.0385(17) 0.050(6) Uani 0.5 1 d D . P A -1
H44A H -0.069523 0.481623 -0.066331 0.060 Uiso 0.5 1 calc R U P A -1
H44B H 0.069690 0.532580 -0.053368 0.060 Uiso 0.5 1 calc R U P A -1
C45 C -0.144(3) 0.5735(13) -0.0446(11) 0.079(7) Uani 0.5 1 d D . P A -1
H45A H -0.167743 0.585209 -0.089222 0.119 Uiso 0.5 1 calc R U P A -1
H45B H -0.098764 0.611195 -0.020929 0.119 Uiso 0.5 1 calc R U P A -1
H45C H -0.238686 0.560053 -0.027622 0.119 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C40 1.775(3) . ?
Ni1 N1 1.936(2) . ?
Ni1 P1 2.2481(7) . ?
Ni1 P2 2.2525(7) . ?
P1 C2 1.822(3) . ?
P1 C31 1.844(3) . ?
P1 C28 1.856(3) . ?
P2 C12 1.807(3) . ?
P2 C34 1.849(3) . ?
P2 C37 1.866(3) . ?
N1 C1 1.384(3) . ?
N1 C13 1.395(3) . ?
O1 C40 1.145(3) . ?
C5 C6 1.387(4) . ?
C5 C4 1.399(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.389(4) . ?
C4 C14 1.510(3) . ?
C3 C2 1.392(3) . ?
C3 H3 0.9500 . ?
C6 C1 1.405(4) . ?
C6 C7 1.529(3) . ?
C1 C2 1.417(3) . ?
C28 C29 1.526(4) . ?
C28 C30 1.529(4) . ?
C28 H28 1.0000 . ?
C22 C23 1.382(4) . ?
C22 C27 1.390(4) . ?
C22 C7 1.559(4) . ?
C9 C8 1.391(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C31 C32 1.520(4) . ?
C31 C33 1.525(4) . ?
C31 H31 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8 C13 1.407(4) . ?
C8 C7 1.534(3) . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C11 C10 1.383(4) . ?
C11 C12 1.397(4) . ?
C11 H11 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 C12 1.405(4) . ?
C7 C16 1.532(4) . ?
C16 C17 1.394(4) . ?
C16 C21 1.397(4) . ?
C21 C20 1.382(4) . ?
C21 H21 0.9500 . ?
C37 C38 1.513(4) . ?
C37 C39 1.532(4) . ?
C37 H37 1.0000 . ?
C10 C15 1.514(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C36 1.512(4) . ?
C34 C35 1.536(4) . ?
C34 H34 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C20 C19 1.395(5) . ?
C20 H20 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C19 C18 1.362(6) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C27 C26 1.393(5) . ?
C27 H27 0.9500 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26 0.9500 . ?
C41 C42 1.503(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.507(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.486(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
C40 Ni1 N1 148.49(11) . . ?
C40 Ni1 P1 103.81(9) . . ?
N1 Ni1 P1 84.83(6) . . ?
C40 Ni1 P2 99.27(9) . . ?
N1 Ni1 P2 85.36(6) . . ?
P1 Ni1 P2 150.09(3) . . ?
C2 P1 C31 105.35(12) . . ?
C2 P1 C28 105.52(12) . . ?
C31 P1 C28 105.15(12) . . ?
C2 P1 Ni1 99.11(8) . . ?
C31 P1 Ni1 122.59(9) . . ?
C28 P1 Ni1 117.04(9) . . ?
C12 P2 C34 106.15(12) . . ?
C12 P2 C37 103.25(12) . . ?
C34 P2 C37 105.83(13) . . ?
C12 P2 Ni1 99.85(8) . . ?
C34 P2 Ni1 129.22(9) . . ?
C37 P2 Ni1 109.59(9) . . ?
C1 N1 C13 116.0(2) . . ?
C1 N1 Ni1 121.48(16) . . ?
C13 N1 Ni1 121.41(16) . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C14 121.8(2) . . ?
C5 C4 C14 120.5(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 122.0(2) . . ?
C1 C6 C7 117.6(2) . . ?
N1 C1 C6 123.3(2) . . ?
N1 C1 C2 118.6(2) . . ?
C6 C1 C2 118.2(2) . . ?
C29 C28 C30 111.0(2) . . ?
C29 C28 P1 109.14(18) . . ?
C30 C28 P1 115.04(19) . . ?
C29 C28 H28 107.1 . . ?
C30 C28 H28 107.1 . . ?
P1 C28 H28 107.1 . . ?
C23 C22 C27 117.4(3) . . ?
C23 C22 C7 122.3(2) . . ?
C27 C22 C7 120.3(3) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 P1 126.37(19) . . ?
C1 C2 P1 113.05(18) . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C32 C31 C33 111.4(2) . . ?
C32 C31 P1 110.89(19) . . ?
C33 C31 P1 109.91(18) . . ?
C32 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
P1 C31 H31 108.2 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 122.8(2) . . ?
C13 C8 C7 117.7(2) . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
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 . . ?
N1 C13 C12 119.1(2) . . ?
N1 C13 C8 122.1(2) . . ?
C12 C13 C8 118.8(2) . . ?
C6 C7 C16 111.5(2) . . ?
C6 C7 C8 107.7(2) . . ?
C16 C7 C8 109.5(2) . . ?
C6 C7 C22 107.9(2) . . ?
C16 C7 C22 113.2(2) . . ?
C8 C7 C22 106.7(2) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 P2 125.6(2) . . ?
C13 C12 P2 113.57(18) . . ?
C17 C16 C21 118.0(3) . . ?
C17 C16 C7 123.9(3) . . ?
C21 C16 C7 118.1(2) . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C38 C37 C39 109.7(2) . . ?
C38 C37 P2 116.3(2) . . ?
C39 C37 P2 108.65(19) . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
P2 C37 H37 107.3 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C15 121.2(2) . . ?
C9 C10 C15 120.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C34 C35 110.9(2) . . ?
C36 C34 P2 109.58(19) . . ?
C35 C34 P2 110.7(2) . . ?
C36 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
P2 C34 H34 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O1 C40 Ni1 176.3(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 115.3(16) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 115.0(17) . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 113.5(15) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
C6 C5 C4 C3 3.0(4) . . . . ?
C6 C5 C4 C14 -176.5(2) . . . . ?
C5 C4 C3 C2 -1.4(4) . . . . ?
C14 C4 C3 C2 178.1(2) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C7 169.2(2) . . . . ?
C13 N1 C1 C6 22.9(3) . . . . ?
Ni1 N1 C1 C6 -169.20(18) . . . . ?
C13 N1 C1 C2 -157.7(2) . . . . ?
Ni1 N1 C1 C2 10.3(3) . . . . ?
C5 C6 C1 N1 176.8(2) . . . . ?
C7 C6 C1 N1 6.3(3) . . . . ?
C5 C6 C1 C2 -2.7(3) . . . . ?
C7 C6 C1 C2 -173.2(2) . . . . ?
C2 P1 C28 C29 -64.7(2) . . . . ?
C31 P1 C28 C29 -175.80(19) . . . . ?
Ni1 P1 C28 C29 44.3(2) . . . . ?
C2 P1 C28 C30 60.9(2) . . . . ?
C31 P1 C28 C30 -50.2(2) . . . . ?
Ni1 P1 C28 C30 169.89(17) . . . . ?
C4 C3 C2 C1 -2.1(4) . . . . ?
C4 C3 C2 P1 178.24(19) . . . . ?
N1 C1 C2 C3 -175.3(2) . . . . ?
C6 C1 C2 C3 4.2(4) . . . . ?
N1 C1 C2 P1 4.4(3) . . . . ?
C6 C1 C2 P1 -176.15(18) . . . . ?
C31 P1 C2 C3 38.7(2) . . . . ?
C28 P1 C2 C3 -72.2(2) . . . . ?
Ni1 P1 C2 C3 166.3(2) . . . . ?
C31 P1 C2 C1 -140.91(18) . . . . ?
C28 P1 C2 C1 108.15(19) . . . . ?
Ni1 P1 C2 C1 -13.34(18) . . . . ?
C2 P1 C31 C32 -170.74(18) . . . . ?
C28 P1 C31 C32 -59.5(2) . . . . ?
Ni1 P1 C31 C32 77.5(2) . . . . ?
C2 P1 C31 C33 65.6(2) . . . . ?
C28 P1 C31 C33 176.79(19) . . . . ?
Ni1 P1 C31 C33 -46.2(2) . . . . ?
C10 C9 C8 C13 2.8(4) . . . . ?
C10 C9 C8 C7 -168.6(2) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
C7 C22 C23 C24 -178.7(2) . . . . ?
C1 N1 C13 C12 162.1(2) . . . . ?
Ni1 N1 C13 C12 -5.9(3) . . . . ?
C1 N1 C13 C8 -18.9(3) . . . . ?
Ni1 N1 C13 C8 173.16(18) . . . . ?
C9 C8 C13 N1 174.6(2) . . . . ?
C7 C8 C13 N1 -13.6(3) . . . . ?
C9 C8 C13 C12 -6.4(4) . . . . ?
C7 C8 C13 C12 165.5(2) . . . . ?
C5 C6 C7 C16 34.3(3) . . . . ?
C1 C6 C7 C16 -155.4(2) . . . . ?
C5 C6 C7 C8 154.4(2) . . . . ?
C1 C6 C7 C8 -35.3(3) . . . . ?
C5 C6 C7 C22 -90.7(3) . . . . ?
C1 C6 C7 C22 79.6(3) . . . . ?
C9 C8 C7 C6 -149.7(2) . . . . ?
C13 C8 C7 C6 38.8(3) . . . . ?
C9 C8 C7 C16 -28.2(3) . . . . ?
C13 C8 C7 C16 160.3(2) . . . . ?
C9 C8 C7 C22 94.7(3) . . . . ?
C13 C8 C7 C22 -76.8(3) . . . . ?
C23 C22 C7 C6 19.3(3) . . . . ?
C27 C22 C7 C6 -158.0(3) . . . . ?
C23 C22 C7 C16 -104.6(3) . . . . ?
C27 C22 C7 C16 78.1(3) . . . . ?
C23 C22 C7 C8 134.9(3) . . . . ?
C27 C22 C7 C8 -42.5(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 P2 173.8(2) . . . . ?
N1 C13 C12 C11 -175.7(2) . . . . ?
C8 C13 C12 C11 5.2(4) . . . . ?
N1 C13 C12 P2 9.5(3) . . . . ?
C8 C13 C12 P2 -169.58(18) . . . . ?
C34 P2 C12 C11 41.5(2) . . . . ?
C37 P2 C12 C11 -69.6(2) . . . . ?
Ni1 P2 C12 C11 177.4(2) . . . . ?
C34 P2 C12 C13 -143.99(18) . . . . ?
C37 P2 C12 C13 104.92(19) . . . . ?
Ni1 P2 C12 C13 -8.07(19) . . . . ?
C6 C7 C16 C17 -127.0(3) . . . . ?
C8 C7 C16 C17 113.8(3) . . . . ?
C22 C7 C16 C17 -5.1(4) . . . . ?
C6 C7 C16 C21 55.9(3) . . . . ?
C8 C7 C16 C21 -63.2(3) . . . . ?
C22 C7 C16 C21 177.9(2) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C7 C16 C21 C20 177.0(3) . . . . ?
C12 P2 C37 C38 78.6(2) . . . . ?
C34 P2 C37 C38 -32.8(2) . . . . ?
Ni1 P2 C37 C38 -175.74(19) . . . . ?
C12 P2 C37 C39 -45.8(2) . . . . ?
C34 P2 C37 C39 -157.09(19) . . . . ?
Ni1 P2 C37 C39 59.9(2) . . . . ?
C12 C11 C10 C9 -3.3(4) . . . . ?
C12 C11 C10 C15 176.3(2) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C8 C9 C10 C15 -177.5(2) . . . . ?
C12 P2 C34 C36 64.7(2) . . . . ?
C37 P2 C34 C36 174.0(2) . . . . ?
Ni1 P2 C34 C36 -53.1(2) . . . . ?
C12 P2 C34 C35 -172.63(19) . . . . ?
C37 P2 C34 C35 -63.4(2) . . . . ?
Ni1 P2 C34 C35 69.6(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C7 C16 C17 C18 -177.2(3) . . . . ?
C16 C21 C20 C19 0.8(5) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C21 C20 C19 C18 -1.0(5) . . . . ?
C20 C19 C18 C17 0.6(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C23 C22 C27 C26 0.9(5) . . . . ?
C7 C22 C27 C26 178.4(3) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C22 C27 C26 C25 -0.1(6) . . . . ?
C41 C42 C43 C44 169.5(12) . . . . ?
C42 C43 C44 C45 176(3) . . . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.082

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PSH133_sq
_database_code_depnum_ccdc_archive 'CCDC 2322236'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 N Ni O P2, C16 H32 Na O8'
_chemical_formula_sum            'C56 H80 N Na Ni O9 P2'
_chemical_formula_weight         1054.85

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1142(9)
_cell_length_b                   20.8043(10)
_cell_length_c                   20.6341(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.543(2)
_cell_angle_gamma                90
_cell_volume                     6872.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      25.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.379
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'IuS 3.0 Microfocus'
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77600
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13509
_reflns_number_gt                7496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX5'
_computing_cell_refinement       'Bruker APEX5'
_computing_data_reduction        'Bruker APEX5'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+2.2119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13509
_refine_ls_number_parameters     950
_refine_ls_number_restraints     1750
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19428(3) 0.38657(2) 0.40170(2) 0.04024(17) Uani 1 1 d . . . . .
P2 P 0.05797(7) 0.38598(5) 0.38916(5) 0.0407(3) Uani 1 1 d . . . . .
C3 C -0.0037(3) 0.4224(2) 0.3177(2) 0.0532(12) Uani 1 1 d . . . . .
H3 H -0.062279 0.405957 0.315337 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0313(4) 0.4047(2) 0.2552(3) 0.0690(15) Uani 1 1 d . . . . .
H4A H -0.003224 0.424049 0.218100 0.103 Uiso 1 1 calc R U . . .
H4B H 0.031201 0.357873 0.250319 0.103 Uiso 1 1 calc R U . . .
H4C H 0.088648 0.420813 0.256668 0.103 Uiso 1 1 calc R U . . .
C5 C -0.0052(4) 0.4959(2) 0.3258(3) 0.0855(19) Uani 1 1 d . . . . .
H5A H -0.037291 0.515235 0.287554 0.128 Uiso 1 1 calc R U . . .
H5B H 0.052083 0.512480 0.330135 0.128 Uiso 1 1 calc R U . . .
H5C H -0.031356 0.506766 0.365031 0.128 Uiso 1 1 calc R U . . .
C6 C -0.0066(3) 0.4038(2) 0.4565(3) 0.0593(13) Uani 1 1 d . . . . .
H6 H 0.003899 0.449853 0.468735 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0267(3) 0.3638(3) 0.5160(3) 0.0703(15) Uani 1 1 d . . . . .
H7A H 0.006013 0.381587 0.555126 0.105 Uiso 1 1 calc R U . . .
H7B H 0.087938 0.364858 0.521300 0.105 Uiso 1 1 calc R U . . .
H7C H 0.007630 0.319252 0.509843 0.105 Uiso 1 1 calc R U . . .
C8 C -0.1008(3) 0.3961(3) 0.4427(3) 0.0780(16) Uani 1 1 d . . . . .
H8A H -0.126919 0.407569 0.481727 0.117 Uiso 1 1 calc R U . . .
H8B H -0.114127 0.351329 0.430891 0.117 Uiso 1 1 calc R U . . .
H8C H -0.121983 0.424349 0.406573 0.117 Uiso 1 1 calc R U . . .
C9 C 0.0403(2) 0.29932(17) 0.37932(18) 0.0360(9) Uani 1 1 d . . . . .
C10 C -0.0325(3) 0.26838(19) 0.35408(19) 0.0399(9) Uani 1 1 d . . . . .
H10 H -0.076389 0.293002 0.331652 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0433(3) 0.20221(18) 0.36055(19) 0.0406(10) Uani 1 1 d . . . . .
C12 C 0.0200(3) 0.16861(18) 0.39753(18) 0.0401(10) Uani 1 1 d . . . . .
H12 H 0.011768 0.124197 0.405434 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0948(3) 0.19687(16) 0.42355(18) 0.0361(9) Uani 1 1 d . . . . .
C14 C 0.1072(2) 0.26268(17) 0.41077(17) 0.0343(9) Uani 1 1 d . . . . .
C15 C -0.1208(3) 0.1682(2) 0.3292(2) 0.0541(12) Uani 1 1 d . . . . .
H15A H -0.133602 0.131794 0.356399 0.081 Uiso 1 1 calc R U . . .
H15B H -0.110908 0.152649 0.285872 0.081 Uiso 1 1 calc R U . . .
H15C H -0.167889 0.198301 0.324870 0.081 Uiso 1 1 calc R U . . .
P16 P 0.28760(7) 0.39332(5) 0.48706(6) 0.0476(3) Uani 1 1 d . . . . .
C17 C 0.2971(3) 0.4468(2) 0.5592(2) 0.0592(13) Uani 1 1 d . . . . .
H17 H 0.347425 0.434358 0.589527 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2197(4) 0.4420(3) 0.5945(3) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.224259 0.472264 0.631108 0.135 Uiso 1 1 calc R U . . .
H18B H 0.214712 0.398115 0.610990 0.135 Uiso 1 1 calc R U . . .
H18C H 0.170188 0.452351 0.564231 0.135 Uiso 1 1 calc R U . . .
C19 C 0.3061(4) 0.5172(2) 0.5371(3) 0.0721(16) Uani 1 1 d . . . . .
H19A H 0.304507 0.545903 0.574618 0.108 Uiso 1 1 calc R U . . .
H19B H 0.260140 0.527819 0.503605 0.108 Uiso 1 1 calc R U . . .
H19C H 0.359478 0.522454 0.519201 0.108 Uiso 1 1 calc R U . . .
C20 C 0.3940(7) 0.3993(6) 0.4593(6) 0.066(3) Uani 0.683(12) 1 d D U P A 1
H20 H 0.395428 0.439363 0.432751 0.079 Uiso 0.683(12) 1 calc R U P A 1
C21 C 0.4656(5) 0.4032(4) 0.5144(4) 0.081(3) Uani 0.683(12) 1 d D U P A 1
H21A H 0.518736 0.406725 0.495802 0.122 Uiso 0.683(12) 1 calc R U P A 1
H21B H 0.465982 0.364381 0.541280 0.122 Uiso 0.683(12) 1 calc R U P A 1
H21C H 0.457971 0.441053 0.541333 0.122 Uiso 0.683(12) 1 calc R U P A 1
C22 C 0.4051(15) 0.3436(7) 0.4153(11) 0.080(4) Uani 0.683(12) 1 d . U P A 1
H22A H 0.459854 0.346502 0.399133 0.120 Uiso 0.683(12) 1 calc R U P A 1
H22B H 0.361137 0.344484 0.378311 0.120 Uiso 0.683(12) 1 calc R U P A 1
H22C H 0.401502 0.303378 0.439494 0.120 Uiso 0.683(12) 1 calc R U P A 1
C20B C 0.4025(17) 0.3813(10) 0.4727(13) 0.060(7) Uani 0.317(12) 1 d D U P A 2
H20B H 0.435977 0.369914 0.514952 0.072 Uiso 0.317(12) 1 calc R U P A 2
C21B C 0.4405(11) 0.4413(8) 0.4439(10) 0.076(6) Uani 0.317(12) 1 d D U P A 2
H21D H 0.500856 0.435349 0.444217 0.114 Uiso 0.317(12) 1 calc R U P A 2
H21E H 0.429926 0.479023 0.470273 0.114 Uiso 0.317(12) 1 calc R U P A 2
H21F H 0.414898 0.447799 0.399020 0.114 Uiso 0.317(12) 1 calc R U P A 2
C22B C 0.410(3) 0.3240(16) 0.420(2) 0.071(9) Uani 0.317(12) 1 d . U P A 2
H22D H 0.468519 0.320020 0.411681 0.106 Uiso 0.317(12) 1 calc R U P A 2
H22E H 0.375013 0.333934 0.379800 0.106 Uiso 0.317(12) 1 calc R U P A 2
H22F H 0.391885 0.283458 0.438343 0.106 Uiso 0.317(12) 1 calc R U P A 2
C23 C 0.2819(3) 0.31305(19) 0.5227(2) 0.0425(10) Uani 1 1 d . . . . .
C24 C 0.3259(3) 0.2917(2) 0.5805(2) 0.0487(11) Uani 1 1 d . . . . .
H24 H 0.364270 0.320060 0.604344 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3158(3) 0.2308(2) 0.6043(2) 0.0532(12) Uani 1 1 d . . . . .
C26 C 0.2605(3) 0.18965(19) 0.5674(2) 0.0456(11) Uani 1 1 d . . . . .
H26 H 0.253357 0.147330 0.583158 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2157(3) 0.20768(17) 0.50900(19) 0.0377(9) Uani 1 1 d . . . . .
C28 C 0.2259(2) 0.27065(17) 0.48597(19) 0.0360(9) Uani 1 1 d . . . . .
C29 C 0.3635(4) 0.2084(3) 0.6670(2) 0.0737(16) Uani 1 1 d . . . . .
H29A H 0.325568 0.185803 0.693173 0.111 Uiso 1 1 calc R U . . .
H29B H 0.387751 0.245595 0.691412 0.111 Uiso 1 1 calc R U . . .
H29C H 0.408209 0.179215 0.657400 0.111 Uiso 1 1 calc R U . . .
N30 N 0.18066(19) 0.29427(14) 0.43041(15) 0.0346(7) Uani 1 1 d . . . . .
C31 C 0.1653(3) 0.15977(17) 0.46346(19) 0.0402(10) Uani 1 1 d . . . . .
C32 C 0.1170(10) 0.1095(5) 0.5060(7) 0.036(3) Uani 0.54(3) 1 d G U P B 1
C33 C 0.0614(10) 0.1334(5) 0.5468(8) 0.052(4) Uani 0.54(3) 1 d G U P B 1
H33 H 0.048087 0.177877 0.546192 0.063 Uiso 0.54(3) 1 calc R U P B 1
C34 C 0.0251(10) 0.0921(7) 0.5885(7) 0.052(3) Uani 0.54(3) 1 d G U P B 1
H34 H -0.012956 0.108460 0.616383 0.063 Uiso 0.54(3) 1 calc R U P B 1
C35 C 0.0445(10) 0.0270(6) 0.5894(6) 0.045(3) Uani 0.54(3) 1 d G U P B 1
H35 H 0.019739 -0.001158 0.617921 0.054 Uiso 0.54(3) 1 calc R U P B 1
C36 C 0.1002(10) 0.0031(5) 0.5486(6) 0.042(3) Uani 0.54(3) 1 d G U P B 1
H36 H 0.113478 -0.041360 0.549268 0.050 Uiso 0.54(3) 1 calc R U P B 1
C37 C 0.1365(10) 0.0444(6) 0.5069(6) 0.040(3) Uani 0.54(3) 1 d G U P B 1
H37 H 0.174522 0.028056 0.479076 0.048 Uiso 0.54(3) 1 calc R U P B 1
C38 C 0.2325(9) 0.1301(7) 0.4185(6) 0.042(3) Uani 0.54(3) 1 d G U P B 1
C39 C 0.3177(9) 0.1424(7) 0.4289(7) 0.055(3) Uani 0.54(3) 1 d G U P B 1
H39 H 0.339269 0.171016 0.462582 0.066 Uiso 0.54(3) 1 calc R U P B 1
C40 C 0.3715(9) 0.1130(7) 0.3899(7) 0.061(3) Uani 0.54(3) 1 d G U P B 1
H40 H 0.429748 0.121406 0.396941 0.074 Uiso 0.54(3) 1 calc R U P B 1
C41 C 0.3400(11) 0.0712(6) 0.3406(5) 0.049(3) Uani 0.54(3) 1 d G U P B 1
H41 H 0.376699 0.051034 0.313913 0.058 Uiso 0.54(3) 1 calc R U P B 1
C42 C 0.2547(12) 0.0588(5) 0.3302(5) 0.041(3) Uani 0.54(3) 1 d G U P B 1
H42 H 0.233169 0.030272 0.296524 0.049 Uiso 0.54(3) 1 calc R U P B 1
C43 C 0.2010(10) 0.0883(6) 0.3692(6) 0.040(3) Uani 0.54(3) 1 d G U P B 1
H43 H 0.142688 0.079881 0.362165 0.048 Uiso 0.54(3) 1 calc R U P B 1
C32B C 0.1373(11) 0.1076(6) 0.5069(8) 0.032(3) Uani 0.46(3) 1 d G U P B 2
C33B C 0.0785(10) 0.1259(5) 0.5477(8) 0.031(3) Uani 0.46(3) 1 d G U P B 2
H33B H 0.060792 0.169430 0.548585 0.037 Uiso 0.46(3) 1 calc R U P B 2
C34B C 0.0455(10) 0.0806(7) 0.5871(7) 0.042(3) Uani 0.46(3) 1 d G U P B 2
H34B H 0.005363 0.093107 0.614992 0.050 Uiso 0.46(3) 1 calc R U P B 2
C35B C 0.0714(12) 0.0169(6) 0.5858(7) 0.046(4) Uani 0.46(3) 1 d G U P B 2
H35B H 0.048901 -0.014093 0.612778 0.056 Uiso 0.46(3) 1 calc R U P B 2
C36B C 0.1302(13) -0.0015(5) 0.5451(7) 0.048(3) Uani 0.46(3) 1 d G U P B 2
H36B H 0.147870 -0.044972 0.544157 0.058 Uiso 0.46(3) 1 calc R U P B 2
C37B C 0.1631(12) 0.0439(7) 0.5056(7) 0.043(3) Uani 0.46(3) 1 d G U P B 2
H37B H 0.203301 0.031350 0.477749 0.051 Uiso 0.46(3) 1 calc R U P B 2
C38B C 0.2133(10) 0.1265(8) 0.4147(7) 0.033(3) Uani 0.46(3) 1 d G U P B 2
C39B C 0.1749(10) 0.0858(7) 0.3670(7) 0.036(3) Uani 0.46(3) 1 d G U P B 2
H39B H 0.115945 0.080347 0.362670 0.044 Uiso 0.46(3) 1 calc R U P B 2
C40B C 0.2226(12) 0.0530(6) 0.3257(6) 0.038(3) Uani 0.46(3) 1 d G U P B 2
H40B H 0.196265 0.025220 0.293086 0.046 Uiso 0.46(3) 1 calc R U P B 2
C41B C 0.3088(12) 0.0610(6) 0.3321(6) 0.040(3) Uani 0.46(3) 1 d G U P B 2
H41B H 0.341361 0.038627 0.303830 0.048 Uiso 0.46(3) 1 calc R U P B 2
C42B C 0.3472(10) 0.1017(7) 0.3798(7) 0.050(3) Uani 0.46(3) 1 d G U P B 2
H42B H 0.406138 0.107160 0.384159 0.060 Uiso 0.46(3) 1 calc R U P B 2
C43B C 0.2995(10) 0.1345(7) 0.4211(7) 0.039(3) Uani 0.46(3) 1 d G U P B 2
H43B H 0.325819 0.162287 0.453745 0.046 Uiso 0.46(3) 1 calc R U P B 2
C44 C 0.2348(3) 0.4146(2) 0.3331(2) 0.0520(12) Uani 1 1 d . . . . .
O45 O 0.2607(3) 0.44043(19) 0.28908(19) 0.0822(12) Uani 1 1 d . . . . .
Na50 Na 0.70695(13) 0.25865(8) 0.60879(9) 0.0588(5) Uani 1 1 d . . . . .
O51 O 0.7614(4) 0.1522(3) 0.6073(4) 0.0773(16) Uani 0.721(5) 1 d . U P C 1
C52 C 0.7022(6) 0.1081(5) 0.6226(6) 0.084(2) Uani 0.721(5) 1 d . U P C 1
H52A H 0.693351 0.113356 0.668962 0.100 Uiso 0.721(5) 1 calc R U P C 1
H52B H 0.723684 0.064122 0.616964 0.100 Uiso 0.721(5) 1 calc R U P C 1
C53 C 0.6198(6) 0.1154(4) 0.5810(5) 0.0794(18) Uani 0.721(5) 1 d . U P C 1
H53A H 0.627313 0.107433 0.534770 0.095 Uiso 0.721(5) 1 calc R U P C 1
H53B H 0.579677 0.083315 0.594397 0.095 Uiso 0.721(5) 1 calc R U P C 1
O54 O 0.5878(4) 0.1775(3) 0.5877(3) 0.0754(15) Uani 0.721(5) 1 d . U P C 1
C55 C 0.5322(7) 0.1987(6) 0.5370(5) 0.085(2) Uani 0.721(5) 1 d . U P C 1
H55A H 0.500859 0.235731 0.551928 0.102 Uiso 0.721(5) 1 calc R U P C 1
H55B H 0.491615 0.164018 0.524085 0.102 Uiso 0.721(5) 1 calc R U P C 1
C56 C 0.5734(6) 0.2185(4) 0.4788(4) 0.0749(17) Uani 0.721(5) 1 d . U P C 1
H56A H 0.606853 0.182618 0.463849 0.090 Uiso 0.721(5) 1 calc R U P C 1
H56B H 0.531025 0.231250 0.442537 0.090 Uiso 0.721(5) 1 calc R U P C 1
O57 O 0.6256(4) 0.2713(3) 0.4991(4) 0.0722(15) Uani 0.721(5) 1 d . U P C 1
C58 C 0.6777(7) 0.2902(5) 0.4536(5) 0.0786(19) Uani 0.721(5) 1 d . U P C 1
H58A H 0.697893 0.334398 0.463801 0.094 Uiso 0.721(5) 1 calc R U P C 1
H58B H 0.645612 0.290788 0.409746 0.094 Uiso 0.721(5) 1 calc R U P C 1
C59 C 0.7513(6) 0.2462(5) 0.4528(4) 0.0783(18) Uani 0.721(5) 1 d . U P C 1
H59A H 0.732384 0.202141 0.440260 0.094 Uiso 0.721(5) 1 calc R U P C 1
H59B H 0.788538 0.261608 0.421176 0.094 Uiso 0.721(5) 1 calc R U P C 1
O60 O 0.7949(5) 0.2464(4) 0.5186(4) 0.0757(17) Uani 0.721(5) 1 d . U P C 1
C61 C 0.8478(6) 0.1950(5) 0.5287(6) 0.0846(19) Uani 0.721(5) 1 d . U P C 1
H61A H 0.894516 0.206474 0.562052 0.102 Uiso 0.721(5) 1 calc R U P C 1
H61B H 0.871595 0.185031 0.487662 0.102 Uiso 0.721(5) 1 calc R U P C 1
C62 C 0.8033(6) 0.1351(5) 0.5513(5) 0.0839(19) Uani 0.721(5) 1 d . U P C 1
H62A H 0.762168 0.119164 0.515576 0.101 Uiso 0.721(5) 1 calc R U P C 1
H62B H 0.844527 0.100506 0.563111 0.101 Uiso 0.721(5) 1 calc R U P C 1
O63 O 0.5915(4) 0.3363(3) 0.6401(3) 0.0851(16) Uani 0.644(4) 1 d D U P C 1
C64 C 0.5852(7) 0.3353(5) 0.7077(5) 0.089(2) Uani 0.644(4) 1 d D U P C 1
H64A H 0.529204 0.350114 0.716714 0.107 Uiso 0.644(4) 1 calc R U P C 1
H64B H 0.627914 0.363599 0.731250 0.107 Uiso 0.644(4) 1 calc R U P C 1
C65 C 0.5989(8) 0.2679(6) 0.7281(7) 0.080(2) Uani 0.644(4) 1 d D U P C 1
H65A H 0.590708 0.264181 0.774788 0.096 Uiso 0.644(4) 1 calc R U P C 1
H65B H 0.555980 0.240814 0.703048 0.096 Uiso 0.644(4) 1 calc R U P C 1
O66 O 0.6780(4) 0.2435(3) 0.7195(3) 0.0643(13) Uani 0.644(4) 1 d D U P C 1
C67 C 0.7460(6) 0.2596(5) 0.7699(5) 0.0772(19) Uani 0.644(4) 1 d D U P C 1
H67A H 0.743223 0.305424 0.782282 0.093 Uiso 0.644(4) 1 calc R U P C 1
H67B H 0.742742 0.232886 0.809303 0.093 Uiso 0.644(4) 1 calc R U P C 1
C68 C 0.8208(9) 0.2467(6) 0.7422(7) 0.093(2) Uani 0.644(4) 1 d D U P C 1
H68A H 0.824060 0.199602 0.735815 0.111 Uiso 0.644(4) 1 calc R U P C 1
H68B H 0.868087 0.258634 0.774959 0.111 Uiso 0.644(4) 1 calc R U P C 1
O69 O 0.8345(5) 0.2772(4) 0.6811(4) 0.0911(17) Uani 0.644(4) 1 d D U P C 1
C70 C 0.8552(8) 0.3435(5) 0.6853(6) 0.101(2) Uani 0.644(4) 1 d D U P C 1
H70A H 0.916532 0.348707 0.694231 0.121 Uiso 0.644(4) 1 calc R U P C 1
H70B H 0.829204 0.363620 0.721529 0.121 Uiso 0.644(4) 1 calc R U P C 1
C71 C 0.8230(8) 0.3771(6) 0.6197(5) 0.095(2) Uani 0.644(4) 1 d D U P C 1
H71A H 0.836018 0.423581 0.623688 0.114 Uiso 0.644(4) 1 calc R U P C 1
H71B H 0.854037 0.359565 0.584899 0.114 Uiso 0.644(4) 1 calc R U P C 1
O72 O 0.7430(5) 0.3705(5) 0.6018(5) 0.0817(17) Uani 0.644(4) 1 d D U P C 1
C73 C 0.6843(8) 0.4153(5) 0.6251(6) 0.092(2) Uani 0.644(4) 1 d D U P C 1
H73A H 0.699639 0.421356 0.672564 0.110 Uiso 0.644(4) 1 calc R U P C 1
H73B H 0.691093 0.457349 0.603875 0.110 Uiso 0.644(4) 1 calc R U P C 1
C74 C 0.6006(8) 0.3984(5) 0.6149(6) 0.103(2) Uani 0.644(4) 1 d D U P C 1
H74A H 0.580963 0.399098 0.567664 0.124 Uiso 0.644(4) 1 calc R U P C 1
H74B H 0.566742 0.429390 0.637110 0.124 Uiso 0.644(4) 1 calc R U P C 1
O51B O 0.7944(12) 0.1597(10) 0.5944(11) 0.081(2) Uani 0.279(5) 1 d . U P C 2
C52B C 0.7458(16) 0.1034(12) 0.5939(13) 0.082(3) Uani 0.279(5) 1 d . U P C 2
H52C H 0.779427 0.069672 0.618400 0.099 Uiso 0.279(5) 1 calc R U P C 2
H52D H 0.734040 0.088498 0.548185 0.099 Uiso 0.279(5) 1 calc R U P C 2
C53B C 0.6638(17) 0.1094(14) 0.6221(17) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H53C H 0.627964 0.072561 0.606726 0.094 Uiso 0.279(5) 1 calc R U P C 2
H53D H 0.674861 0.106118 0.670220 0.094 Uiso 0.279(5) 1 calc R U P C 2
O54B O 0.6196(12) 0.1662(9) 0.6066(9) 0.079(2) Uani 0.279(5) 1 d . U P C 2
C55B C 0.5513(16) 0.1591(12) 0.5493(13) 0.082(2) Uani 0.279(5) 1 d . U P C 2
H55C H 0.569223 0.128908 0.516528 0.098 Uiso 0.279(5) 1 calc R U P C 2
H55D H 0.499259 0.142641 0.564529 0.098 Uiso 0.279(5) 1 calc R U P C 2
C56B C 0.5379(18) 0.2239(12) 0.5210(15) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H56C H 0.508822 0.217659 0.476603 0.094 Uiso 0.279(5) 1 calc R U P C 2
H56D H 0.497563 0.245463 0.546582 0.094 Uiso 0.279(5) 1 calc R U P C 2
O57B O 0.5983(12) 0.2665(11) 0.5152(10) 0.076(2) Uani 0.279(5) 1 d . U P C 2
C58B C 0.6280(15) 0.2536(12) 0.4539(13) 0.079(2) Uani 0.279(5) 1 d . U P C 2
H58C H 0.591268 0.274246 0.418109 0.095 Uiso 0.279(5) 1 calc R U P C 2
H58D H 0.628793 0.206746 0.445728 0.095 Uiso 0.279(5) 1 calc R U P C 2
C59B C 0.7187(16) 0.2819(15) 0.4574(13) 0.073(2) Uani 0.279(5) 1 d . U P C 2
H59C H 0.740968 0.271421 0.415846 0.088 Uiso 0.279(5) 1 calc R U P C 2
H59D H 0.714415 0.329269 0.459662 0.088 Uiso 0.279(5) 1 calc R U P C 2
O60B O 0.7744(14) 0.2631(10) 0.5055(11) 0.072(2) Uani 0.279(5) 1 d . U P C 2
C61B C 0.8068(16) 0.2115(12) 0.4848(13) 0.081(3) Uani 0.279(5) 1 d . U P C 2
H61C H 0.851399 0.221809 0.457141 0.097 Uiso 0.279(5) 1 calc R U P C 2
H61D H 0.763916 0.184718 0.459420 0.097 Uiso 0.279(5) 1 calc R U P C 2
C62B C 0.8476(18) 0.1728(14) 0.5564(13) 0.078(2) Uani 0.279(5) 1 d . U P C 2
H62C H 0.874768 0.132391 0.544715 0.094 Uiso 0.279(5) 1 calc R U P C 2
H62D H 0.891174 0.200466 0.579697 0.094 Uiso 0.279(5) 1 calc R U P C 2
O63B O 0.6144(8) 0.3070(6) 0.6756(6) 0.085(2) Uani 0.356(4) 1 d D U P C 2
C64B C 0.6126(14) 0.2764(13) 0.7378(11) 0.082(3) Uani 0.356(4) 1 d D U P C 2
H64C H 0.578196 0.236933 0.732360 0.099 Uiso 0.356(4) 1 calc R U P C 2
H64D H 0.586527 0.305697 0.767477 0.099 Uiso 0.356(4) 1 calc R U P C 2
C65B C 0.6955(11) 0.2601(9) 0.7663(9) 0.083(2) Uani 0.356(4) 1 d D U P C 2
H65C H 0.725315 0.300015 0.781121 0.099 Uiso 0.356(4) 1 calc R U P C 2
H65D H 0.691643 0.232758 0.805057 0.099 Uiso 0.356(4) 1 calc R U P C 2
O66B O 0.7423(8) 0.2276(5) 0.7231(5) 0.083(2) Uani 0.356(4) 1 d D U P C 2
C67B C 0.8284(12) 0.2258(9) 0.7454(13) 0.089(3) Uani 0.356(4) 1 d D U P C 2
H67C H 0.854398 0.188405 0.725907 0.107 Uiso 0.356(4) 1 calc R U P C 2
H67D H 0.835952 0.220515 0.793408 0.107 Uiso 0.356(4) 1 calc R U P C 2
C68B C 0.8690(12) 0.2842(9) 0.7279(8) 0.095(3) Uani 0.356(4) 1 d D U P C 2
H68C H 0.928926 0.282149 0.744795 0.113 Uiso 0.356(4) 1 calc R U P C 2
H68D H 0.844124 0.321178 0.748989 0.113 Uiso 0.356(4) 1 calc R U P C 2
O69B O 0.8610(8) 0.2945(6) 0.6581(7) 0.093(2) Uani 0.356(4) 1 d D U P C 2
C70B C 0.8734(11) 0.3546(8) 0.6360(10) 0.087(3) Uani 0.356(4) 1 d D U P C 2
H70C H 0.883292 0.352301 0.589600 0.104 Uiso 0.356(4) 1 calc R U P C 2
H70D H 0.924205 0.372909 0.660851 0.104 Uiso 0.356(4) 1 calc R U P C 2
C71B C 0.7966(11) 0.4014(8) 0.6427(10) 0.089(2) Uani 0.356(4) 1 d D U P C 2
H71C H 0.786931 0.405371 0.689047 0.107 Uiso 0.356(4) 1 calc R U P C 2
H71D H 0.808317 0.444658 0.626000 0.107 Uiso 0.356(4) 1 calc R U P C 2
O72B O 0.7285(9) 0.3757(9) 0.6073(10) 0.084(2) Uani 0.356(4) 1 d D U P C 2
C73B C 0.6531(12) 0.4002(9) 0.6277(11) 0.086(2) Uani 0.356(4) 1 d D U P C 2
H73C H 0.660422 0.447020 0.634879 0.104 Uiso 0.356(4) 1 calc R U P C 2
H73D H 0.608295 0.394547 0.591164 0.104 Uiso 0.356(4) 1 calc R U P C 2
C74B C 0.6257(13) 0.3743(7) 0.6827(9) 0.091(2) Uani 0.356(4) 1 d D U P C 2
H74C H 0.572116 0.394618 0.690395 0.109 Uiso 0.356(4) 1 calc R U P C 2
H74D H 0.666946 0.383238 0.720922 0.109 Uiso 0.356(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C44 1.726(5) . ?
Ni1 N30 2.029(3) . ?
Ni1 P2 2.1823(12) . ?
Ni1 P16 2.1862(12) . ?
P2 C9 1.833(4) . ?
P2 C3 1.844(4) . ?
P2 C6 1.866(5) . ?
C3 C4 1.510(8) . ?
C3 C5 1.539(6) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.520(7) . ?
C6 C7 1.530(7) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(5) . ?
C9 C14 1.416(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 C15 1.514(6) . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(5) . ?
C13 C31 1.534(5) . ?
C14 N30 1.374(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P16 C23 1.831(4) . ?
P16 C17 1.851(5) . ?
P16 C20 1.873(13) . ?
P16 C20B 1.92(3) . ?
C17 C18 1.518(8) . ?
C17 C19 1.544(7) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.49(2) . ?
C20 C21 1.525(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20B C21B 1.539(10) . ?
C20B C22B 1.62(5) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.390(6) . ?
C23 C28 1.418(5) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(6) . ?
C25 C29 1.502(6) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(5) . ?
C27 C31 1.536(5) . ?
C28 N30 1.377(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C38B 1.505(10) . ?
C31 C32B 1.510(11) . ?
C31 C32 1.621(11) . ?
C31 C38 1.624(11) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44 O45 1.173(6) . ?
Na50 O63B 2.368(12) . ?
Na50 O54B 2.380(19) . ?
Na50 O51 2.384(7) . ?
Na50 O66 2.403(6) . ?
Na50 O72 2.407(10) . ?
Na50 O69 2.430(7) . ?
Na50 O66B 2.449(11) . ?
Na50 O72B 2.46(2) . ?
Na50 O57B 2.46(2) . ?
Na50 O60 2.479(9) . ?
Na50 O57 2.497(8) . ?
Na50 O60B 2.50(2) . ?
O51 C52 1.385(13) . ?
O51 C62 1.449(13) . ?
C52 C53 1.503(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O54 1.403(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O54 C55 1.370(12) . ?
C55 C56 1.494(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.419(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O57 C58 1.385(12) . ?
C58 C59 1.499(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O60 1.455(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O60 C61 1.368(13) . ?
C61 C62 1.537(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O63 C74 1.407(12) . ?
O63 C64 1.411(12) . ?
C64 C65 1.475(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O66 1.402(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O66 C67 1.462(11) . ?
C67 C68 1.418(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O69 1.451(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O69 C70 1.420(12) . ?
C70 C71 1.559(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O72 1.308(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
O72 C73 1.449(12) . ?
C73 C74 1.387(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O51B C62B 1.26(3) . ?
O51B C52B 1.41(3) . ?
C52B C53B 1.51(4) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B O54B 1.40(3) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
O54B C55B 1.53(3) . ?
C55B C56B 1.48(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B O57B 1.33(3) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
O57B C58B 1.43(3) . ?
C58B C59B 1.57(3) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B O60B 1.32(3) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
O60B C61B 1.29(3) . ?
C61B C62B 1.74(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
O63B C74B 1.418(17) . ?
O63B C64B 1.435(19) . ?
C64B C65B 1.44(2) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B O66B 1.405(18) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
O66B C67B 1.411(19) . ?
C67B C68B 1.45(2) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B O69B 1.448(18) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
O69B C70B 1.355(17) . ?
C70B C71B 1.592(17) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B O72B 1.357(17) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
O72B C73B 1.423(15) . ?
C73B C74B 1.37(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?

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
C44 Ni1 N30 128.52(18) . . ?
C44 Ni1 P2 111.98(15) . . ?
N30 Ni1 P2 83.59(9) . . ?
C44 Ni1 P16 110.44(15) . . ?
N30 Ni1 P16 85.00(9) . . ?
P2 Ni1 P16 133.36(5) . . ?
C9 P2 C3 104.63(18) . . ?
C9 P2 C6 100.7(2) . . ?
C3 P2 C6 102.6(2) . . ?
C9 P2 Ni1 99.21(13) . . ?
C3 P2 Ni1 122.40(17) . . ?
C6 P2 Ni1 123.34(16) . . ?
C4 C3 C5 110.3(5) . . ?
C4 C3 P2 111.3(3) . . ?
C5 C3 P2 109.5(3) . . ?
C4 C3 H3 108.5 . . ?
C5 C3 H3 108.5 . . ?
P2 C3 H3 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 110.2(4) . . ?
C8 C6 P2 117.9(4) . . ?
C7 C6 P2 108.4(3) . . ?
C8 C6 H6 106.6 . . ?
C7 C6 H6 106.6 . . ?
P2 C6 H6 106.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.3(3) . . ?
C10 C9 P2 127.8(3) . . ?
C14 C9 P2 112.2(3) . . ?
C9 C10 C11 122.1(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C15 121.2(3) . . ?
C10 C11 C15 121.7(4) . . ?
C11 C12 C13 123.2(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C31 123.4(3) . . ?
C14 C13 C31 118.4(3) . . ?
N30 C14 C13 123.0(3) . . ?
N30 C14 C9 117.6(3) . . ?
C13 C14 C9 119.4(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 P16 C17 103.3(2) . . ?
C23 P16 C20 105.8(4) . . ?
C17 P16 C20 102.2(4) . . ?
C23 P16 C20B 92.1(6) . . ?
C17 P16 C20B 102.0(8) . . ?
C23 P16 Ni1 101.73(13) . . ?
C17 P16 Ni1 132.29(17) . . ?
C20 P16 Ni1 109.1(3) . . ?
C20B P16 Ni1 117.0(8) . . ?
C18 C17 C19 108.3(5) . . ?
C18 C17 P16 110.4(3) . . ?
C19 C17 P16 109.6(4) . . ?
C18 C17 H17 109.5 . . ?
C19 C17 H17 109.5 . . ?
P16 C17 H17 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.2(12) . . ?
C22 C20 P16 108.1(11) . . ?
C21 C20 P16 114.6(8) . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
P16 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 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 . . ?
C21B C20B C22B 106(2) . . ?
C21B C20B P16 112.7(17) . . ?
C22B C20B P16 110(2) . . ?
C21B C20B H20B 109.3 . . ?
C22B C20B H20B 109.3 . . ?
P16 C20B H20B 109.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C28 119.4(4) . . ?
C24 C23 P16 126.3(3) . . ?
C28 C23 P16 114.3(3) . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C29 121.5(4) . . ?
C26 C25 C29 120.8(4) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 C31 122.9(3) . . ?
C28 C27 C31 118.1(3) . . ?
N30 C28 C27 122.8(3) . . ?
N30 C28 C23 117.8(3) . . ?
C27 C28 C23 119.3(3) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 N30 C28 115.6(3) . . ?
C14 N30 Ni1 119.0(2) . . ?
C28 N30 Ni1 121.1(2) . . ?
C38B C31 C32B 106.1(10) . . ?
C38B C31 C13 106.2(7) . . ?
C32B C31 C13 115.2(8) . . ?
C38B C31 C27 115.6(7) . . ?
C32B C31 C27 106.0(7) . . ?
C13 C31 C27 108.0(3) . . ?
C13 C31 C32 104.1(6) . . ?
C27 C31 C32 109.9(6) . . ?
C13 C31 C38 112.7(6) . . ?
C27 C31 C38 104.8(6) . . ?
C32 C31 C38 117.1(9) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 118.7(8) . . ?
C37 C32 C31 121.0(8) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C31 123.6(7) . . ?
C43 C38 C31 116.4(7) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C33B C32B C37B 120.0 . . ?
C33B C32B C31 115.6(9) . . ?
C37B C32B C31 124.3(9) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C32B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C32B C37B H37B 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C31 122.1(8) . . ?
C43B C38B C31 117.8(8) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
O45 C44 Ni1 172.5(4) . . ?
O63B Na50 O54B 86.8(6) . . ?
O51 Na50 O66 90.1(2) . . ?
O51 Na50 O72 143.7(3) . . ?
O66 Na50 O72 105.0(3) . . ?
O51 Na50 O69 82.5(3) . . ?
O66 Na50 O69 71.3(2) . . ?
O72 Na50 O69 72.0(3) . . ?
O63B Na50 O66B 69.2(4) . . ?
O54B Na50 O66B 83.0(5) . . ?
O63B Na50 O72B 71.7(5) . . ?
O54B Na50 O72B 152.0(6) . . ?
O66B Na50 O72B 104.8(5) . . ?
O63B Na50 O57B 89.4(6) . . ?
O54B Na50 O57B 70.9(6) . . ?
O66B Na50 O57B 147.2(6) . . ?
O72B Na50 O57B 90.8(7) . . ?
O51 Na50 O60 69.6(2) . . ?
O66 Na50 O60 152.9(3) . . ?
O72 Na50 O60 83.8(3) . . ?
O69 Na50 O60 87.8(3) . . ?
O51 Na50 O57 104.0(2) . . ?
O66 Na50 O57 137.5(2) . . ?
O72 Na50 O57 87.1(3) . . ?
O69 Na50 O57 149.3(3) . . ?
O60 Na50 O57 67.4(2) . . ?
O63B Na50 O60B 147.6(5) . . ?
O54B Na50 O60B 109.1(7) . . ?
O66B Na50 O60B 138.9(6) . . ?
O72B Na50 O60B 83.0(6) . . ?
O57B Na50 O60B 70.6(6) . . ?
C52 O51 C62 114.5(8) . . ?
C52 O51 Na50 110.3(6) . . ?
C62 O51 Na50 116.4(5) . . ?
O51 C52 C53 113.0(8) . . ?
O51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
O51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
O54 C53 C52 110.3(8) . . ?
O54 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
O54 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C55 O54 C53 115.9(8) . . ?
C55 O54 Na50 109.3(6) . . ?
C53 O54 Na50 110.4(5) . . ?
O54 C55 C56 113.0(8) . . ?
O54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
O54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
O57 C56 C55 106.2(8) . . ?
O57 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O57 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C58 O57 C56 113.9(8) . . ?
C58 O57 Na50 110.4(6) . . ?
C56 O57 Na50 114.7(5) . . ?
O57 C58 C59 112.0(8) . . ?
O57 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
O57 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O60 C59 C58 106.7(8) . . ?
O60 C59 H59A 110.4 . . ?
C58 C59 H59A 110.4 . . ?
O60 C59 H59B 110.4 . . ?
C58 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C61 O60 C59 111.5(8) . . ?
C61 O60 Na50 111.5(7) . . ?
C59 O60 Na50 116.3(6) . . ?
O60 C61 C62 112.1(8) . . ?
O60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
O51 C62 C61 108.6(8) . . ?
O51 C62 H62A 110.0 . . ?
C61 C62 H62A 110.0 . . ?
O51 C62 H62B 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C74 O63 C64 113.6(8) . . ?
C74 O63 Na50 111.8(7) . . ?
C64 O63 Na50 111.8(6) . . ?
O63 C64 C65 105.6(10) . . ?
O63 C64 H64A 110.6 . . ?
C65 C64 H64A 110.6 . . ?
O63 C64 H64B 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
O66 C65 C64 114.6(10) . . ?
O66 C65 H65A 108.6 . . ?
C64 C65 H65A 108.6 . . ?
O66 C65 H65B 108.6 . . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 O66 C67 116.5(8) . . ?
C65 O66 Na50 110.6(6) . . ?
C67 O66 Na50 115.9(5) . . ?
C68 C67 O66 105.8(10) . . ?
C68 C67 H67A 110.6 . . ?
O66 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
O66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C67 C68 O69 119.2(10) . . ?
C67 C68 H68A 107.5 . . ?
O69 C68 H68A 107.5 . . ?
C67 C68 H68B 107.5 . . ?
O69 C68 H68B 107.5 . . ?
H68A C68 H68B 107.0 . . ?
C70 O69 C68 115.5(8) . . ?
C70 O69 Na50 111.6(6) . . ?
C68 O69 Na50 105.2(7) . . ?
O69 C70 C71 109.3(8) . . ?
O69 C70 H70A 109.8 . . ?
C71 C70 H70A 109.8 . . ?
O69 C70 H70B 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
O72 C71 C70 114.7(10) . . ?
O72 C71 Na50 47.6(6) . . ?
C70 C71 Na50 81.0(6) . . ?
O72 C71 H71A 108.6 . . ?
C70 C71 H71A 108.6 . . ?
Na50 C71 H71A 154.9 . . ?
O72 C71 H71B 108.6 . . ?
C70 C71 H71B 108.6 . . ?
Na50 C71 H71B 90.2 . . ?
H71A C71 H71B 107.6 . . ?
C71 O72 C73 119.9(10) . . ?
C71 O72 Na50 108.8(8) . . ?
C73 O72 Na50 115.5(6) . . ?
C74 C73 O72 116.5(10) . . ?
C74 C73 H73A 108.2 . . ?
O72 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
O72 C73 H73B 108.2 . . ?
H73A C73 H73B 107.3 . . ?
C73 C74 O63 108.5(10) . . ?
C73 C74 H74A 110.0 . . ?
O63 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
O63 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C62B O51B C52B 126(3) . . ?
C62B O51B Na50 109.0(18) . . ?
C52B O51B Na50 111.1(15) . . ?
O51B C52B C53B 116(2) . . ?
O51B C52B H52C 108.3 . . ?
C53B C52B H52C 108.3 . . ?
O51B C52B H52D 108.3 . . ?
C53B C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
O54B C53B C52B 115(2) . . ?
O54B C53B H53C 108.5 . . ?
C52B C53B H53C 108.5 . . ?
O54B C53B H53D 108.5 . . ?
C52B C53B H53D 108.5 . . ?
H53C C53B H53D 107.5 . . ?
C53B O54B C55B 114(2) . . ?
C53B O54B Na50 113.2(16) . . ?
C55B O54B Na50 117.7(13) . . ?
C56B C55B O54B 106(2) . . ?
C56B C55B H55C 110.5 . . ?
O54B C55B H55C 110.5 . . ?
C56B C55B H55D 110.5 . . ?
O54B C55B H55D 110.5 . . ?
H55C C55B H55D 108.7 . . ?
O57B C56B C55B 125(2) . . ?
O57B C56B H56C 106.2 . . ?
C55B C56B H56C 106.2 . . ?
O57B C56B H56D 106.2 . . ?
C55B C56B H56D 106.2 . . ?
H56C C56B H56D 106.4 . . ?
C56B O57B C58B 106(2) . . ?
C56B O57B Na50 110.3(17) . . ?
C58B O57B Na50 113.7(14) . . ?
O57B C58B C59B 107(2) . . ?
O57B C58B H58C 110.3 . . ?
C59B C58B H58C 110.3 . . ?
O57B C58B H58D 110.3 . . ?
C59B C58B H58D 110.3 . . ?
H58C C58B H58D 108.6 . . ?
O60B C59B C58B 118(2) . . ?
O60B C59B H59C 107.7 . . ?
C58B C59B H59C 107.7 . . ?
O60B C59B H59D 107.7 . . ?
C58B C59B H59D 107.7 . . ?
H59C C59B H59D 107.1 . . ?
C61B O60B C59B 105(3) . . ?
C61B O60B Na50 119.0(17) . . ?
C59B O60B Na50 109.1(18) . . ?
O60B C61B C62B 103(2) . . ?
O60B C61B H61C 111.1 . . ?
C62B C61B H61C 111.1 . . ?
O60B C61B H61D 111.1 . . ?
C62B C61B H61D 111.1 . . ?
H61C C61B H61D 109.1 . . ?
O51B C62B C61B 114(2) . . ?
O51B C62B H62C 108.7 . . ?
C61B C62B H62C 108.7 . . ?
O51B C62B H62D 108.7 . . ?
C61B C62B H62D 108.7 . . ?
H62C C62B H62D 107.6 . . ?
C74B O63B C64B 111.2(14) . . ?
C74B O63B Na50 113.4(10) . . ?
C64B O63B Na50 114.3(13) . . ?
O63B C64B C65B 110.9(18) . . ?
O63B C64B H64C 109.5 . . ?
C65B C64B H64C 109.5 . . ?
O63B C64B H64D 109.5 . . ?
C65B C64B H64D 109.5 . . ?
H64C C64B H64D 108.0 . . ?
O66B C65B C64B 113.3(18) . . ?
O66B C65B H65C 108.9 . . ?
C64B C65B H65C 108.9 . . ?
O66B C65B H65D 108.9 . . ?
C64B C65B H65D 108.9 . . ?
H65C C65B H65D 107.7 . . ?
C65B O66B C67B 112.6(15) . . ?
C65B O66B Na50 113.6(10) . . ?
C67B O66B Na50 115.7(12) . . ?
O66B C67B C68B 110.6(16) . . ?
O66B C67B H67C 109.5 . . ?
C68B C67B H67C 109.5 . . ?
O66B C67B H67D 109.5 . . ?
C68B C67B H67D 109.5 . . ?
H67C C67B H67D 108.1 . . ?
C67B C68B O69B 112.4(17) . . ?
C67B C68B H68C 109.1 . . ?
O69B C68B H68C 109.1 . . ?
C67B C68B H68D 109.1 . . ?
O69B C68B H68D 109.1 . . ?
H68C C68B H68D 107.9 . . ?
C70B O69B C68B 118.1(14) . . ?
C70B O69B Na50 107.2(10) . . ?
C68B O69B Na50 108.0(11) . . ?
O69B C70B C71B 112.9(14) . . ?
O69B C70B H70C 109.0 . . ?
C71B C70B H70C 109.0 . . ?
O69B C70B H70D 109.0 . . ?
C71B C70B H70D 109.0 . . ?
H70C C70B H70D 107.8 . . ?
O72B C71B C70B 107.7(14) . . ?
O72B C71B H71C 110.2 . . ?
C70B C71B H71C 110.2 . . ?
O72B C71B H71D 110.2 . . ?
C70B C71B H71D 110.2 . . ?
H71C C71B H71D 108.5 . . ?
C71B O72B C73B 111.5(18) . . ?
C71B O72B Na50 119.3(11) . . ?
C73B O72B Na50 103.0(12) . . ?
C74B C73B O72B 118.0(16) . . ?
C74B C73B Na50 81.5(10) . . ?
O72B C73B Na50 50.5(10) . . ?
C74B C73B H73C 107.8 . . ?
O72B C73B H73C 107.8 . . ?
Na50 C73B H73C 157.1 . . ?
C74B C73B H73D 107.8 . . ?
O72B C73B H73D 107.8 . . ?
Na50 C73B H73D 88.9 . . ?
H73C C73B H73D 107.2 . . ?
C73B C74B O63B 110.6(15) . . ?
C73B C74B H74C 109.5 . . ?
O63B C74B H74C 109.5 . . ?
C73B C74B H74D 109.5 . . ?
O63B C74B H74D 109.5 . . ?
H74C C74B H74D 108.1 . . ?

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
C9 P2 C3 C4 -66.7(4) . . . . ?
C6 P2 C3 C4 -171.4(3) . . . . ?
Ni1 P2 C3 C4 44.5(4) . . . . ?
C9 P2 C3 C5 171.1(4) . . . . ?
C6 P2 C3 C5 66.3(4) . . . . ?
Ni1 P2 C3 C5 -77.7(4) . . . . ?
C9 P2 C6 C8 -66.2(4) . . . . ?
C3 P2 C6 C8 41.6(4) . . . . ?
Ni1 P2 C6 C8 -174.8(3) . . . . ?
C9 P2 C6 C7 59.8(4) . . . . ?
C3 P2 C6 C7 167.6(3) . . . . ?
Ni1 P2 C6 C7 -48.8(4) . . . . ?
C3 P2 C9 C10 -35.8(4) . . . . ?
C6 P2 C9 C10 70.4(4) . . . . ?
Ni1 P2 C9 C10 -163.0(4) . . . . ?
C3 P2 C9 C14 153.9(3) . . . . ?
C6 P2 C9 C14 -99.8(3) . . . . ?
Ni1 P2 C9 C14 26.8(3) . . . . ?
C14 C9 C10 C11 2.2(6) . . . . ?
P2 C9 C10 C11 -167.4(3) . . . . ?
C9 C10 C11 C12 4.3(6) . . . . ?
C9 C10 C11 C15 -176.1(4) . . . . ?
C10 C11 C12 C13 -5.0(6) . . . . ?
C15 C11 C12 C13 175.4(4) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C31 -179.0(4) . . . . ?
C12 C13 C14 N30 -175.6(4) . . . . ?
C31 C13 C14 N30 2.4(6) . . . . ?
C12 C13 C14 C9 7.7(6) . . . . ?
C31 C13 C14 C9 -174.2(4) . . . . ?
C10 C9 C14 N30 174.8(4) . . . . ?
P2 C9 C14 N30 -14.1(5) . . . . ?
C10 C9 C14 C13 -8.4(6) . . . . ?
P2 C9 C14 C13 162.8(3) . . . . ?
C23 P16 C17 C18 -62.9(4) . . . . ?
C20 P16 C17 C18 -172.6(5) . . . . ?
C20B P16 C17 C18 -158.0(7) . . . . ?
Ni1 P16 C17 C18 56.8(5) . . . . ?
C23 P16 C17 C19 177.8(4) . . . . ?
C20 P16 C17 C19 68.1(5) . . . . ?
C20B P16 C17 C19 82.7(7) . . . . ?
Ni1 P16 C17 C19 -62.4(5) . . . . ?
C23 P16 C20 C22 54.4(11) . . . . ?
C17 P16 C20 C22 162.2(10) . . . . ?
Ni1 P16 C20 C22 -54.4(11) . . . . ?
C23 P16 C20 C21 -70.3(8) . . . . ?
C17 P16 C20 C21 37.5(9) . . . . ?
Ni1 P16 C20 C21 -179.1(7) . . . . ?
C17 P16 C23 C24 -37.6(5) . . . . ?
C20 P16 C23 C24 69.3(5) . . . . ?
C20B P16 C23 C24 65.2(9) . . . . ?
Ni1 P16 C23 C24 -176.7(4) . . . . ?
C17 P16 C23 C28 142.0(3) . . . . ?
C20 P16 C23 C28 -111.0(5) . . . . ?
C20B P16 C23 C28 -115.1(9) . . . . ?
Ni1 P16 C23 C28 3.0(3) . . . . ?
C28 C23 C24 C25 -1.4(7) . . . . ?
P16 C23 C24 C25 178.2(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C23 C24 C25 C29 -179.7(5) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C29 C25 C26 C27 -179.4(5) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C25 C26 C27 C31 170.4(4) . . . . ?
C26 C27 C28 N30 -176.2(4) . . . . ?
C31 C27 C28 N30 12.4(6) . . . . ?
C26 C27 C28 C23 0.6(6) . . . . ?
C31 C27 C28 C23 -170.8(4) . . . . ?
C24 C23 C28 N30 177.3(4) . . . . ?
P16 C23 C28 N30 -2.4(5) . . . . ?
C24 C23 C28 C27 0.3(6) . . . . ?
P16 C23 C28 C27 -179.4(3) . . . . ?
C13 C14 N30 C28 -28.8(5) . . . . ?
C9 C14 N30 C28 147.8(4) . . . . ?
C13 C14 N30 Ni1 174.4(3) . . . . ?
C9 C14 N30 Ni1 -9.0(5) . . . . ?
C27 C28 N30 C14 21.0(5) . . . . ?
C23 C28 N30 C14 -155.9(4) . . . . ?
C27 C28 N30 Ni1 177.3(3) . . . . ?
C23 C28 N30 Ni1 0.4(5) . . . . ?
C12 C13 C31 C38B 81.6(8) . . . . ?
C14 C13 C31 C38B -96.4(8) . . . . ?
C12 C13 C31 C32B -35.6(9) . . . . ?
C14 C13 C31 C32B 146.5(8) . . . . ?
C12 C13 C31 C27 -153.9(4) . . . . ?
C14 C13 C31 C27 28.1(5) . . . . ?
C12 C13 C31 C32 -37.2(7) . . . . ?
C14 C13 C31 C32 144.9(7) . . . . ?
C12 C13 C31 C38 90.8(7) . . . . ?
C14 C13 C31 C38 -87.2(7) . . . . ?
C26 C27 C31 C38B -87.4(9) . . . . ?
C28 C27 C31 C38B 83.5(9) . . . . ?
C26 C27 C31 C32B 29.8(9) . . . . ?
C28 C27 C31 C32B -159.2(8) . . . . ?
C26 C27 C31 C13 153.9(4) . . . . ?
C28 C27 C31 C13 -35.2(5) . . . . ?
C26 C27 C31 C32 41.0(8) . . . . ?
C28 C27 C31 C32 -148.1(7) . . . . ?
C26 C27 C31 C38 -85.7(8) . . . . ?
C28 C27 C31 C38 85.2(7) . . . . ?
C13 C31 C32 C33 -57.1(7) . . . . ?
C27 C31 C32 C33 58.3(8) . . . . ?
C38 C31 C32 C33 177.7(8) . . . . ?
C13 C31 C32 C37 129.1(7) . . . . ?
C27 C31 C32 C37 -115.5(8) . . . . ?
C38 C31 C32 C37 3.9(12) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 -173.9(11) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C32 C37 C36 173.7(12) . . . . ?
C13 C31 C38 C39 124.5(7) . . . . ?
C27 C31 C38 C39 7.3(9) . . . . ?
C32 C31 C38 C39 -114.8(10) . . . . ?
C13 C31 C38 C43 -58.1(9) . . . . ?
C27 C31 C38 C43 -175.4(6) . . . . ?
C32 C31 C38 C43 62.6(11) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C31 C38 C39 C40 177.3(12) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C31 C38 C43 C42 -177.5(12) . . . . ?
C38B C31 C32B C33B -168.2(10) . . . . ?
C13 C31 C32B C33B -51.0(10) . . . . ?
C27 C31 C32B C33B 68.4(9) . . . . ?
C38B C31 C32B C37B 8.3(12) . . . . ?
C13 C31 C32B C37B 125.5(8) . . . . ?
C27 C31 C32B C37B -115.0(9) . . . . ?
C37B C32B C33B C34B 0.0 . . . . ?
C31 C32B C33B C34B 176.7(13) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C32B 0.0 . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C31 C32B C37B C36B -176.4(14) . . . . ?
C32B C31 C38B C39B 68.0(12) . . . . ?
C13 C31 C38B C39B -55.1(10) . . . . ?
C27 C31 C38B C39B -174.8(6) . . . . ?
C32B C31 C38B C43B -108.1(10) . . . . ?
C13 C31 C38B C43B 128.8(7) . . . . ?
C27 C31 C38B C43B 9.1(11) . . . . ?
C43B C38B C39B C40B 0.0 . . . . ?
C31 C38B C39B C40B -176.0(14) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C38B 0.0 . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
C31 C38B C43B C42B 176.2(13) . . . . ?
C62 O51 C52 C53 -81.1(11) . . . . ?
Na50 O51 C52 C53 52.6(11) . . . . ?
O51 C52 C53 O54 -58.4(13) . . . . ?
C52 C53 O54 C55 156.5(9) . . . . ?
C52 C53 O54 Na50 31.6(9) . . . . ?
C53 O54 C55 C56 -76.2(11) . . . . ?
Na50 O54 C55 C56 49.2(10) . . . . ?
O54 C55 C56 O57 -63.1(11) . . . . ?
C55 C56 O57 C58 171.4(8) . . . . ?
C55 C56 O57 Na50 42.9(8) . . . . ?
C56 O57 C58 C59 -77.4(10) . . . . ?
Na50 O57 C58 C59 53.3(9) . . . . ?
O57 C58 C59 O60 -57.9(10) . . . . ?
C58 C59 O60 C61 162.5(8) . . . . ?
C58 C59 O60 Na50 33.2(9) . . . . ?
C59 O60 C61 C62 -86.6(10) . . . . ?
Na50 O60 C61 C62 45.1(10) . . . . ?
C52 O51 C62 C61 164.4(8) . . . . ?
Na50 O51 C62 C61 33.7(9) . . . . ?
O60 C61 C62 O51 -52.9(11) . . . . ?
C74 O63 C64 C65 -165.3(9) . . . . ?
Na50 O63 C64 C65 -37.5(10) . . . . ?
O63 C64 C65 O66 62.6(12) . . . . ?
C64 C65 O66 C67 81.2(12) . . . . ?
C64 C65 O66 Na50 -53.8(11) . . . . ?
C65 O66 C67 C68 -163.5(9) . . . . ?
Na50 O66 C67 C68 -30.8(9) . . . . ?
O66 C67 C68 O69 55.4(13) . . . . ?
C67 C68 O69 C70 74.3(14) . . . . ?
C67 C68 O69 Na50 -49.3(12) . . . . ?
C68 O69 C70 C71 -150.3(10) . . . . ?
Na50 O69 C70 C71 -30.2(12) . . . . ?
O69 C70 C71 O72 56.4(15) . . . . ?
O69 C70 C71 Na50 21.9(9) . . . . ?
C70 C71 O72 C73 86.8(14) . . . . ?
Na50 C71 O72 C73 136.1(12) . . . . ?
C70 C71 O72 Na50 -49.2(12) . . . . ?
C71 O72 C73 C74 -167.7(11) . . . . ?
Na50 O72 C73 C74 -34.4(13) . . . . ?
O72 C73 C74 O63 53.0(13) . . . . ?
C64 O63 C74 C73 83.8(12) . . . . ?
Na50 O63 C74 C73 -44.0(11) . . . . ?
C62B O51B C52B C53B -155(3) . . . . ?
Na50 O51B C52B C53B -19(3) . . . . ?
O51B C52B C53B O54B 40(4) . . . . ?
C52B C53B O54B C55B 97(3) . . . . ?
C52B C53B O54B Na50 -40(3) . . . . ?
C53B O54B C55B C56B -155(2) . . . . ?
Na50 O54B C55B C56B -20(3) . . . . ?
O54B C55B C56B O57B 38(4) . . . . ?
C55B C56B O57B C58B 88(3) . . . . ?
C55B C56B O57B Na50 -36(4) . . . . ?
C56B O57B C58B C59B -158(2) . . . . ?
Na50 O57B C58B C59B -36(2) . . . . ?
O57B C58B C59B O60B 55(3) . . . . ?
C58B C59B O60B C61B 87(3) . . . . ?
C58B C59B O60B Na50 -42(3) . . . . ?
C59B O60B C61B C62B -158(2) . . . . ?
Na50 O60B C61B C62B -36(2) . . . . ?
C52B O51B C62B C61B 88(3) . . . . ?
Na50 O51B C62B C61B -48(3) . . . . ?
O60B C61B C62B O51B 59(3) . . . . ?
C74B O63B C64B C65B -87(2) . . . . ?
Na50 O63B C64B C65B 43(2) . . . . ?
O63B C64B C65B O66B -49(3) . . . . ?
C64B C65B O66B C67B 165.5(16) . . . . ?
C64B C65B O66B Na50 31(2) . . . . ?
C65B O66B C67B C68B -84(2) . . . . ?
Na50 O66B C67B C68B 49(2) . . . . ?
O66B C67B C68B O69B -60(2) . . . . ?
C67B C68B O69B C70B 160.7(16) . . . . ?
C67B C68B O69B Na50 39.0(19) . . . . ?
C68B O69B C70B C71B -76(2) . . . . ?
Na50 O69B C70B C71B 46.3(17) . . . . ?
O69B C70B C71B O72B -60(2) . . . . ?
C70B C71B O72B C73B 159.5(15) . . . . ?
C70B C71B O72B Na50 40(2) . . . . ?
C71B O72B C73B C74B -80(2) . . . . ?
Na50 O72B C73B C74B 49(2) . . . . ?
C71B O72B C73B Na50 -129.1(18) . . . . ?
O72B C73B C74B O63B -57(3) . . . . ?
Na50 C73B C74B O63B -21.2(14) . . . . ?
C64B O63B C74B C73B 161.1(16) . . . . ?
Na50 O63B C74B C73B 31(2) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.058

























####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PSH209
_database_code_depnum_ccdc_archive 'CCDC 2322208'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 Br N Ni P2'
_chemical_formula_sum            'C39 H50 Br N Ni P2'
_chemical_formula_weight         733.36

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3589(6)
_cell_length_b                   32.023(3)
_cell_length_c                   11.8870(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.344(3)
_cell_angle_gamma                90
_cell_volume                     3562.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      26.55
_cell_measurement_theta_max      2.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.789 #  Should be checked
_exptl_absorpt_correction_T_max  0.987 #  Should be checked
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius 3.0 microfocus source'
_diffrn_measurement_device_type  'PHOTON II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            219130
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8171
_reflns_number_gt                6193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+7.2826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8171
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_restrained_S_all      1.305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ni02 Ni 0.81463(4) 0.33640(2) 0.78570(3) 0.01785(10) Uani 1 1 d . . . . .
P003 P 0.90216(9) 0.29194(2) 0.66333(7) 0.01793(17) Uani 1 1 d . . . . .
P004 P 0.76385(8) 0.38929(2) 0.89553(7) 0.01813(17) Uani 1 1 d . . . . .
N005 N 0.8044(3) 0.37468(8) 0.6655(2) 0.0165(5) Uani 1 1 d . . . . .
C006 C 0.7782(3) 0.41707(9) 0.6837(2) 0.0153(6) Uani 1 1 d . . . . .
C007 C 0.8499(3) 0.36408(9) 0.5578(2) 0.0151(6) Uani 1 1 d . . . . .
C008 C 0.8322(3) 0.39083(9) 0.4647(3) 0.0161(6) Uani 1 1 d . . . . .
C009 C 0.9142(3) 0.32495(9) 0.5403(3) 0.0177(6) Uani 1 1 d . . . . .
C00A C 0.5749(3) 0.40855(9) 0.4812(3) 0.0171(6) Uani 1 1 d . . . . .
C00B C 0.7486(3) 0.47426(10) 0.8172(3) 0.0180(6) Uani 1 1 d . . . . .
H00B H 0.738700 0.483473 0.892677 0.022 Uiso 1 1 calc R U . . .
C00C C 0.7574(3) 0.44566(9) 0.5951(2) 0.0149(6) Uani 1 1 d . . . . .
C00D C 0.9725(3) 0.31438(10) 0.4371(3) 0.0199(6) Uani 1 1 d . . . . .
H00D H 1.016276 0.287850 0.427701 0.024 Uiso 1 1 calc R U . . .
C00E C 0.4681(3) 0.42736(10) 0.5441(3) 0.0210(6) Uani 1 1 d . . . . .
H00E H 0.489406 0.451826 0.586117 0.025 Uiso 1 1 calc R U . . .
C00F C 0.7465(3) 0.48811(9) 0.6204(3) 0.0168(6) Uani 1 1 d . . . . .
H00F H 0.739651 0.507505 0.560096 0.020 Uiso 1 1 calc R U . . .
C00G C 0.7432(3) 0.46001(9) 0.3850(3) 0.0161(6) Uani 1 1 d . . . . .
C00H C 0.7663(3) 0.43156(10) 0.7952(3) 0.0180(6) Uani 1 1 d . . . . .
C00I C 0.7287(3) 0.42744(9) 0.4785(2) 0.0154(6) Uani 1 1 d . . . . .
C00J C 0.6295(3) 0.47042(10) 0.3143(3) 0.0193(6) Uani 1 1 d . . . . .
H00J H 0.540688 0.456391 0.322453 0.023 Uiso 1 1 calc R U . . .
C00K C 0.9676(3) 0.34212(10) 0.3473(3) 0.0195(6) Uani 1 1 d . . . . .
C00L C 0.8871(3) 0.51142(10) 0.2876(3) 0.0210(6) Uani 1 1 d . . . . .
H00L H 0.975774 0.525455 0.278640 0.025 Uiso 1 1 calc R U . . .
C00M C 0.8731(3) 0.48094(9) 0.3695(3) 0.0190(6) Uani 1 1 d . . . . .
H00M H 0.952716 0.474114 0.415862 0.023 Uiso 1 1 calc R U . . .
C00N C 0.7732(4) 0.25087(10) 0.6278(3) 0.0264(7) Uani 1 1 d . . . . .
H00N H 0.766232 0.232139 0.694903 0.032 Uiso 1 1 calc R U . . .
C00O C 0.8939(3) 0.37979(10) 0.3625(3) 0.0192(6) Uani 1 1 d . . . . .
H00O H 0.885663 0.398502 0.300753 0.023 Uiso 1 1 calc R U . . .
C00P C 0.7452(3) 0.50328(9) 0.7306(3) 0.0179(6) Uani 1 1 d . . . . .
C00Q C 0.6435(3) 0.50106(10) 0.2318(3) 0.0228(7) Uani 1 1 d . . . . .
H00Q H 0.564512 0.507819 0.184659 0.027 Uiso 1 1 calc R U . . .
C00R C 0.5392(3) 0.37278(10) 0.4195(3) 0.0224(7) Uani 1 1 d . . . . .
H00R H 0.610074 0.359468 0.375175 0.027 Uiso 1 1 calc R U . . .
C00S C 0.7717(3) 0.52155(10) 0.2184(3) 0.0231(7) Uani 1 1 d . . . . .
H00S H 0.781263 0.542471 0.162233 0.028 Uiso 1 1 calc R U . . .
C00T C 0.5897(4) 0.39531(11) 0.9664(3) 0.0269(7) Uani 1 1 d . . . . .
H00T H 0.574879 0.425732 0.981196 0.032 Uiso 1 1 calc R U . . .
C00U C 1.0792(3) 0.26734(10) 0.6790(3) 0.0235(7) Uani 1 1 d . . . . .
H00U H 1.109265 0.257301 0.603068 0.028 Uiso 1 1 calc R U . . .
C00V C 0.9034(3) 0.39702(10) 1.0026(3) 0.0230(7) Uani 1 1 d . . . . .
H00V H 0.886244 0.375970 1.063142 0.028 Uiso 1 1 calc R U . . .
C00W C 0.7418(4) 0.54975(10) 0.7540(3) 0.0239(7) Uani 1 1 d . . . . .
H00A H 0.703363 0.554658 0.829332 0.036 Uiso 1 1 calc R U . . .
H00C H 0.680950 0.563618 0.697959 0.036 Uiso 1 1 calc R U . . .
H00G H 0.838936 0.561062 0.749758 0.036 Uiso 1 1 calc R U . . .
C00X C 0.3301(3) 0.41098(11) 0.5466(3) 0.0243(7) Uani 1 1 d . . . . .
H00X H 0.258559 0.424126 0.590570 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.2974(4) 0.37556(11) 0.4850(3) 0.0264(7) Uani 1 1 d . . . . .
H00Y H 0.203341 0.364446 0.486217 0.032 Uiso 1 1 calc R U . . .
C00Z C 1.1876(4) 0.30024(12) 0.7179(3) 0.0319(8) Uani 1 1 d . . . . .
H00H H 1.181888 0.324667 0.668451 0.048 Uiso 1 1 calc R U . . .
H00I H 1.284183 0.288455 0.714990 0.048 Uiso 1 1 calc R U . . .
H00K H 1.166215 0.308646 0.795301 0.048 Uiso 1 1 calc R U . . .
C010 C 0.4015(4) 0.35645(10) 0.4220(3) 0.0263(7) Uani 1 1 d . . . . .
H010 H 0.379317 0.332013 0.380120 0.032 Uiso 1 1 calc R U . . .
C011 C 1.0493(3) 0.38705(12) 0.9516(3) 0.0291(8) Uani 1 1 d . . . . .
H01A H 1.052604 0.357501 0.930348 0.044 Uiso 1 1 calc R U . . .
H01B H 1.124554 0.392890 1.007019 0.044 Uiso 1 1 calc R U . . .
H01C H 1.063993 0.404389 0.884700 0.044 Uiso 1 1 calc R U . . .
C012 C 1.0788(4) 0.22962(11) 0.7584(3) 0.0300(8) Uani 1 1 d . . . . .
H01D H 1.046159 0.238371 0.832936 0.045 Uiso 1 1 calc R U . . .
H01E H 1.175782 0.218239 0.764495 0.045 Uiso 1 1 calc R U . . .
H01F H 1.014385 0.208148 0.728528 0.045 Uiso 1 1 calc R U . . .
C013 C 0.5825(4) 0.37235(13) 1.0795(3) 0.0344(8) Uani 1 1 d . . . . .
H01G H 0.608021 0.342948 1.068664 0.052 Uiso 1 1 calc R U . . .
H01H H 0.485367 0.374225 1.109317 0.052 Uiso 1 1 calc R U . . .
H01I H 0.649677 0.385220 1.132736 0.052 Uiso 1 1 calc R U . . .
C014 C 1.0368(4) 0.33154(12) 0.2365(3) 0.0337(9) Uani 1 1 d . . . . .
H01J H 1.109851 0.310034 0.248547 0.051 Uiso 1 1 calc R U . . .
H01K H 1.081439 0.356630 0.205208 0.051 Uiso 1 1 calc R U . . .
H01L H 0.964172 0.321080 0.183949 0.051 Uiso 1 1 calc R U . . .
C015 C 0.8139(5) 0.22347(12) 0.5280(3) 0.0375(9) Uani 1 1 d . . . . .
H01M H 0.811728 0.240184 0.458961 0.056 Uiso 1 1 calc R U . . .
H01N H 0.745764 0.200350 0.521196 0.056 Uiso 1 1 calc R U . . .
H01O H 0.910276 0.212279 0.539762 0.056 Uiso 1 1 calc R U . . .
C016 C 0.6253(4) 0.27109(12) 0.6111(3) 0.0341(8) Uani 1 1 d . . . . .
H01P H 0.595330 0.284306 0.681460 0.051 Uiso 1 1 calc R U . . .
H01Q H 0.555818 0.249603 0.589528 0.051 Uiso 1 1 calc R U . . .
H01R H 0.630762 0.292222 0.551659 0.051 Uiso 1 1 calc R U . . .
C017 C 0.9029(4) 0.43987(12) 1.0585(3) 0.0328(8) Uani 1 1 d . . . . .
H01S H 0.934809 0.460981 1.004524 0.049 Uiso 1 1 calc R U . . .
H01T H 0.967578 0.439621 1.123624 0.049 Uiso 1 1 calc R U . . .
H01U H 0.805849 0.446562 1.083333 0.049 Uiso 1 1 calc R U . . .
C018 C 0.4725(4) 0.38090(13) 0.8845(4) 0.0379(9) Uani 1 1 d . . . . .
H01V H 0.480789 0.396330 0.813696 0.057 Uiso 1 1 calc R U . . .
H01W H 0.378571 0.386204 0.917637 0.057 Uiso 1 1 calc R U . . .
H01X H 0.483171 0.350939 0.869993 0.057 Uiso 1 1 calc R U . . .
Br1 Br 0.79956(4) 0.28714(2) 0.92877(3) 0.02895(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni02 N005 1.885(3) . ?
Ni02 P004 2.1923(9) . ?
Ni02 P003 2.1973(9) . ?
Ni02 Br1 2.3244(5) . ?
P003 C009 1.809(3) . ?
P003 C00N 1.833(3) . ?
P003 C00U 1.843(3) . ?
P004 C00H 1.804(3) . ?
P004 C00V 1.835(3) . ?
P004 C00T 1.849(3) . ?
N005 C007 1.393(4) . ?
N005 C006 1.397(4) . ?
C006 C00C 1.408(4) . ?
C006 C00H 1.409(4) . ?
C007 C009 1.406(4) . ?
C007 C008 1.409(4) . ?
C008 C00O 1.394(4) . ?
C008 C00I 1.530(4) . ?
C009 C00D 1.388(4) . ?
C00A C00E 1.389(4) . ?
C00A C00R 1.400(4) . ?
C00A C00I 1.562(4) . ?
C00B C00P 1.387(4) . ?
C00B C00H 1.402(4) . ?
C00B H00B 0.9500 . ?
C00C C00F 1.396(4) . ?
C00C C00I 1.526(4) . ?
C00D C00K 1.389(4) . ?
C00D H00D 0.9500 . ?
C00E C00X 1.394(4) . ?
C00E H00E 0.9500 . ?
C00F C00P 1.398(4) . ?
C00F H00F 0.9500 . ?
C00G C00J 1.392(4) . ?
C00G C00M 1.401(4) . ?
C00G C00I 1.531(4) . ?
C00J C00Q 1.394(4) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.402(4) . ?
C00K C014 1.509(4) . ?
C00L C00M 1.386(4) . ?
C00L C00S 1.392(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C015 1.526(5) . ?
C00N C016 1.539(5) . ?
C00N H00N 1.0000 . ?
C00O H00O 0.9500 . ?
C00P C00W 1.514(4) . ?
C00Q C00S 1.377(5) . ?
C00Q H00Q 0.9500 . ?
C00R C010 1.391(5) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C018 1.533(5) . ?
C00T C013 1.534(5) . ?
C00T H00T 1.0000 . ?
C00U C00Z 1.533(5) . ?
C00U C012 1.533(5) . ?
C00U H00U 1.0000 . ?
C00V C017 1.525(5) . ?
C00V C011 1.531(5) . ?
C00V H00V 1.0000 . ?
C00W H00A 0.9800 . ?
C00W H00C 0.9800 . ?
C00W H00G 0.9800 . ?
C00X C00Y 1.383(5) . ?
C00X H00X 0.9500 . ?
C00Y C010 1.376(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C00Z H00K 0.9800 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C016 H01R 0.9800 . ?
C017 H01S 0.9800 . ?
C017 H01T 0.9800 . ?
C017 H01U 0.9800 . ?
C018 H01V 0.9800 . ?
C018 H01W 0.9800 . ?
C018 H01X 0.9800 . ?

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
N005 Ni02 P004 86.50(8) . . ?
N005 Ni02 P003 86.38(8) . . ?
P004 Ni02 P003 167.90(4) . . ?
N005 Ni02 Br1 173.24(8) . . ?
P004 Ni02 Br1 94.26(3) . . ?
P003 Ni02 Br1 93.97(3) . . ?
C009 P003 C00N 106.10(15) . . ?
C009 P003 C00U 105.74(15) . . ?
C00N P003 C00U 107.87(16) . . ?
C009 P003 Ni02 100.49(10) . . ?
C00N P003 Ni02 111.70(12) . . ?
C00U P003 Ni02 123.27(11) . . ?
C00H P004 C00V 110.20(15) . . ?
C00H P004 C00T 103.75(15) . . ?
C00V P004 C00T 107.20(16) . . ?
C00H P004 Ni02 100.50(10) . . ?
C00V P004 Ni02 111.18(11) . . ?
C00T P004 Ni02 123.13(12) . . ?
C007 N005 C006 115.8(2) . . ?
C007 N005 Ni02 121.6(2) . . ?
C006 N005 Ni02 121.5(2) . . ?
N005 C006 C00C 122.6(3) . . ?
N005 C006 C00H 118.8(3) . . ?
C00C C006 C00H 118.6(3) . . ?
N005 C007 C009 119.1(3) . . ?
N005 C007 C008 122.6(3) . . ?
C009 C007 C008 118.3(3) . . ?
C00O C008 C007 118.9(3) . . ?
C00O C008 C00I 123.6(3) . . ?
C007 C008 C00I 116.9(3) . . ?
C00D C009 C007 121.3(3) . . ?
C00D C009 P003 126.8(2) . . ?
C007 C009 P003 111.8(2) . . ?
C00E C00A C00R 117.8(3) . . ?
C00E C00A C00I 120.6(3) . . ?
C00R C00A C00I 121.5(3) . . ?
C00P C00B C00H 121.2(3) . . ?
C00P C00B H00B 119.4 . . ?
C00H C00B H00B 119.4 . . ?
C00F C00C C006 118.8(3) . . ?
C00F C00C C00I 123.7(3) . . ?
C006 C00C C00I 117.0(3) . . ?
C009 C00D C00K 120.8(3) . . ?
C009 C00D H00D 119.6 . . ?
C00K C00D H00D 119.6 . . ?
C00A C00E C00X 121.2(3) . . ?
C00A C00E H00E 119.4 . . ?
C00X C00E H00E 119.4 . . ?
C00C C00F C00P 122.8(3) . . ?
C00C C00F H00F 118.6 . . ?
C00P C00F H00F 118.6 . . ?
C00J C00G C00M 117.8(3) . . ?
C00J C00G C00I 122.0(3) . . ?
C00M C00G C00I 120.1(3) . . ?
C00B C00H C006 120.4(3) . . ?
C00B C00H P004 127.3(2) . . ?
C006 C00H P004 112.1(2) . . ?
C00C C00I C008 106.4(2) . . ?
C00C C00I C00G 112.5(2) . . ?
C008 C00I C00G 112.6(2) . . ?
C00C C00I C00A 106.7(2) . . ?
C008 C00I C00A 106.8(2) . . ?
C00G C00I C00A 111.4(2) . . ?
C00G C00J C00Q 121.2(3) . . ?
C00G C00J H00J 119.4 . . ?
C00Q C00J H00J 119.4 . . ?
C00D C00K C00O 117.7(3) . . ?
C00D C00K C014 120.9(3) . . ?
C00O C00K C014 121.3(3) . . ?
C00M C00L C00S 120.2(3) . . ?
C00M C00L H00L 119.9 . . ?
C00S C00L H00L 119.9 . . ?
C00L C00M C00G 121.0(3) . . ?
C00L C00M H00M 119.5 . . ?
C00G C00M H00M 119.5 . . ?
C015 C00N C016 111.7(3) . . ?
C015 C00N P003 115.1(3) . . ?
C016 C00N P003 108.5(2) . . ?
C015 C00N H00N 107.0 . . ?
C016 C00N H00N 107.0 . . ?
P003 C00N H00N 107.0 . . ?
C008 C00O C00K 122.5(3) . . ?
C008 C00O H00O 118.8 . . ?
C00K C00O H00O 118.8 . . ?
C00B C00P C00F 117.5(3) . . ?
C00B C00P C00W 121.5(3) . . ?
C00F C00P C00W 120.9(3) . . ?
C00S C00Q C00J 120.2(3) . . ?
C00S C00Q H00Q 119.9 . . ?
C00J C00Q H00Q 119.9 . . ?
C010 C00R C00A 120.9(3) . . ?
C010 C00R H00R 119.5 . . ?
C00A C00R H00R 119.5 . . ?
C00Q C00S C00L 119.6(3) . . ?
C00Q C00S H00S 120.2 . . ?
C00L C00S H00S 120.2 . . ?
C018 C00T C013 112.1(3) . . ?
C018 C00T P004 108.0(2) . . ?
C013 C00T P004 113.1(2) . . ?
C018 C00T H00T 107.8 . . ?
C013 C00T H00T 107.8 . . ?
P004 C00T H00T 107.8 . . ?
C00Z C00U C012 111.1(3) . . ?
C00Z C00U P003 109.3(2) . . ?
C012 C00U P003 113.2(2) . . ?
C00Z C00U H00U 107.7 . . ?
C012 C00U H00U 107.7 . . ?
P003 C00U H00U 107.7 . . ?
C017 C00V C011 111.4(3) . . ?
C017 C00V P004 114.8(2) . . ?
C011 C00V P004 109.3(2) . . ?
C017 C00V H00V 107.0 . . ?
C011 C00V H00V 107.0 . . ?
P004 C00V H00V 107.0 . . ?
C00P C00W H00A 109.5 . . ?
C00P C00W H00C 109.5 . . ?
H00A C00W H00C 109.5 . . ?
C00P C00W H00G 109.5 . . ?
H00A C00W H00G 109.5 . . ?
H00C C00W H00G 109.5 . . ?
C00Y C00X C00E 119.9(3) . . ?
C00Y C00X H00X 120.0 . . ?
C00E C00X H00X 120.0 . . ?
C010 C00Y C00X 119.9(3) . . ?
C010 C00Y H00Y 120.1 . . ?
C00X C00Y H00Y 120.1 . . ?
C00U C00Z H00H 109.5 . . ?
C00U C00Z H00I 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
C00U C00Z H00K 109.5 . . ?
H00H C00Z H00K 109.5 . . ?
H00I C00Z H00K 109.5 . . ?
C00Y C010 C00R 120.2(3) . . ?
C00Y C010 H010 119.9 . . ?
C00R C010 H010 119.9 . . ?
C00V C011 H01A 109.5 . . ?
C00V C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00V C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00U C012 H01D 109.5 . . ?
C00U C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00U C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00T C013 H01G 109.5 . . ?
C00T C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00T C013 H01I 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00K C014 H01J 109.5 . . ?
C00K C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C00K C014 H01L 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00N C015 H01M 109.5 . . ?
C00N C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
C00N C015 H01O 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00N C016 H01P 109.5 . . ?
C00N C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
C00N C016 H01R 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00V C017 H01S 109.5 . . ?
C00V C017 H01T 109.5 . . ?
H01S C017 H01T 109.5 . . ?
C00V C017 H01U 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
C00T C018 H01V 109.5 . . ?
C00T C018 H01W 109.5 . . ?
H01V C018 H01W 109.5 . . ?
C00T C018 H01X 109.5 . . ?
H01V C018 H01X 109.5 . . ?
H01W C018 H01X 109.5 . . ?

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
P004 Ni02 N005 C007 169.4(2) . . . . ?
P003 Ni02 N005 C007 -0.8(2) . . . . ?
P004 Ni02 N005 C006 2.3(2) . . . . ?
P003 Ni02 N005 C006 -167.9(2) . . . . ?
C007 N005 C006 C00C 18.0(4) . . . . ?
Ni02 N005 C006 C00C -174.2(2) . . . . ?
C007 N005 C006 C00H -164.6(3) . . . . ?
Ni02 N005 C006 C00H 3.1(4) . . . . ?
C006 N005 C007 C009 163.2(3) . . . . ?
Ni02 N005 C007 C009 -4.5(4) . . . . ?
C006 N005 C007 C008 -17.7(4) . . . . ?
Ni02 N005 C007 C008 174.5(2) . . . . ?
N005 C007 C008 C00O 173.4(3) . . . . ?
C009 C007 C008 C00O -7.6(4) . . . . ?
N005 C007 C008 C00I -14.8(4) . . . . ?
C009 C007 C008 C00I 164.3(3) . . . . ?
N005 C007 C009 C00D -174.3(3) . . . . ?
C008 C007 C009 C00D 6.6(4) . . . . ?
N005 C007 C009 P003 8.2(3) . . . . ?
C008 C007 C009 P003 -170.9(2) . . . . ?
C00N P003 C009 C00D -68.4(3) . . . . ?
C00U P003 C009 C00D 46.0(3) . . . . ?
Ni02 P003 C009 C00D 175.2(3) . . . . ?
C00N P003 C009 C007 108.9(2) . . . . ?
C00U P003 C009 C007 -136.7(2) . . . . ?
Ni02 P003 C009 C007 -7.5(2) . . . . ?
N005 C006 C00C C00F -173.5(3) . . . . ?
C00H C006 C00C C00F 9.2(4) . . . . ?
N005 C006 C00C C00I 14.3(4) . . . . ?
C00H C006 C00C C00I -163.0(3) . . . . ?
C007 C009 C00D C00K -0.7(5) . . . . ?
P003 C009 C00D C00K 176.4(2) . . . . ?
C00R C00A C00E C00X 0.6(5) . . . . ?
C00I C00A C00E C00X 179.6(3) . . . . ?
C006 C00C C00F C00P -4.7(4) . . . . ?
C00I C00C C00F C00P 167.0(3) . . . . ?
C00P C00B C00H C006 -1.3(4) . . . . ?
C00P C00B C00H P004 -176.4(2) . . . . ?
N005 C006 C00H C00B 176.2(3) . . . . ?
C00C C006 C00H C00B -6.4(4) . . . . ?
N005 C006 C00H P004 -8.0(3) . . . . ?
C00C C006 C00H P004 169.4(2) . . . . ?
C00V P004 C00H C00B -58.9(3) . . . . ?
C00T P004 C00H C00B 55.6(3) . . . . ?
Ni02 P004 C00H C00B -176.3(3) . . . . ?
C00V P004 C00H C006 125.7(2) . . . . ?
C00T P004 C00H C006 -119.9(2) . . . . ?
Ni02 P004 C00H C006 8.3(2) . . . . ?
C00F C00C C00I C008 145.7(3) . . . . ?
C006 C00C C00I C008 -42.5(3) . . . . ?
C00F C00C C00I C00G 21.9(4) . . . . ?
C006 C00C C00I C00G -166.3(2) . . . . ?
C00F C00C C00I C00A -100.5(3) . . . . ?
C006 C00C C00I C00A 71.3(3) . . . . ?
C00O C008 C00I C00C -145.8(3) . . . . ?
C007 C008 C00I C00C 42.8(3) . . . . ?
C00O C008 C00I C00G -22.1(4) . . . . ?
C007 C008 C00I C00G 166.5(2) . . . . ?
C00O C008 C00I C00A 100.5(3) . . . . ?
C007 C008 C00I C00A -70.9(3) . . . . ?
C00J C00G C00I C00C -119.3(3) . . . . ?
C00M C00G C00I C00C 59.6(4) . . . . ?
C00J C00G C00I C008 120.5(3) . . . . ?
C00M C00G C00I C008 -60.6(4) . . . . ?
C00J C00G C00I C00A 0.4(4) . . . . ?
C00M C00G C00I C00A 179.3(3) . . . . ?
C00E C00A C00I C00C 34.8(4) . . . . ?
C00R C00A C00I C00C -146.3(3) . . . . ?
C00E C00A C00I C008 148.3(3) . . . . ?
C00R C00A C00I C008 -32.8(4) . . . . ?
C00E C00A C00I C00G -88.3(3) . . . . ?
C00R C00A C00I C00G 90.6(3) . . . . ?
C00M C00G C00J C00Q -0.9(5) . . . . ?
C00I C00G C00J C00Q 178.1(3) . . . . ?
C009 C00D C00K C00O -4.1(5) . . . . ?
C009 C00D C00K C014 177.2(3) . . . . ?
C00S C00L C00M C00G -0.5(5) . . . . ?
C00J C00G C00M C00L 0.9(4) . . . . ?
C00I C00G C00M C00L -178.0(3) . . . . ?
C009 P003 C00N C015 60.6(3) . . . . ?
C00U P003 C00N C015 -52.4(3) . . . . ?
Ni02 P003 C00N C015 169.1(2) . . . . ?
C009 P003 C00N C016 -65.5(3) . . . . ?
C00U P003 C00N C016 -178.4(2) . . . . ?
Ni02 P003 C00N C016 43.1(3) . . . . ?
C007 C008 C00O C00K 2.9(5) . . . . ?
C00I C008 C00O C00K -168.4(3) . . . . ?
C00D C00K C00O C008 3.0(5) . . . . ?
C014 C00K C00O C008 -178.3(3) . . . . ?
C00H C00B C00P C00F 5.9(4) . . . . ?
C00H C00B C00P C00W -173.4(3) . . . . ?
C00C C00F C00P C00B -2.9(4) . . . . ?
C00C C00F C00P C00W 176.4(3) . . . . ?
C00G C00J C00Q C00S 0.3(5) . . . . ?
C00E C00A C00R C010 -0.6(5) . . . . ?
C00I C00A C00R C010 -179.5(3) . . . . ?
C00J C00Q C00S C00L 0.1(5) . . . . ?
C00M C00L C00S C00Q 0.0(5) . . . . ?
C00H P004 C00T C018 74.0(3) . . . . ?
C00V P004 C00T C018 -169.4(2) . . . . ?
Ni02 P004 C00T C018 -38.6(3) . . . . ?
C00H P004 C00T C013 -161.3(3) . . . . ?
C00V P004 C00T C013 -44.7(3) . . . . ?
Ni02 P004 C00T C013 86.1(3) . . . . ?
C009 P003 C00U C00Z 71.3(3) . . . . ?
C00N P003 C00U C00Z -175.5(2) . . . . ?
Ni02 P003 C00U C00Z -43.0(3) . . . . ?
C009 P003 C00U C012 -164.4(2) . . . . ?
C00N P003 C00U C012 -51.2(3) . . . . ?
Ni02 P003 C00U C012 81.4(3) . . . . ?
C00H P004 C00V C017 51.4(3) . . . . ?
C00T P004 C00V C017 -60.9(3) . . . . ?
Ni02 P004 C00V C017 161.9(2) . . . . ?
C00H P004 C00V C011 -74.7(3) . . . . ?
C00T P004 C00V C011 173.1(2) . . . . ?
Ni02 P004 C00V C011 35.9(3) . . . . ?
C00A C00E C00X C00Y -0.5(5) . . . . ?
C00E C00X C00Y C010 0.4(5) . . . . ?
C00X C00Y C010 C00R -0.4(5) . . . . ?
C00A C00R C010 C00Y 0.5(5) . . . . ?

_refine_diff_density_max         0.865
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.107

