# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_rsb_ni_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2225186'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2023-07-29 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H56 N Ni O2 P, 0.75(C10 H22)'
_chemical_formula_sum            'C76.50 H72.50 N Ni O2 P'
_chemical_formula_weight         1127.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.6428(18)
_cell_length_b                   16.779(2)
_cell_length_c                   18.282(3)
_cell_angle_alpha                109.298(5)
_cell_angle_beta                 101.650(6)
_cell_angle_gamma                92.667(6)
_cell_volume                     2995.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9022
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      32.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1195
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            27254
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             11445
_reflns_number_gt                9561
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0728P)²+4.2534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         11445
_refine_ls_number_parameters     706
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.131
_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 0.29560(3) 0.24333(2) 0.69686(2) 0.01405(11) Uani 1 1 d . . . . .
P1 P 0.42083(6) 0.14865(4) 0.71769(4) 0.01498(15) Uani 1 1 d . . . . .
O1 O 0.24335(18) 0.24337(12) 0.79083(11) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.39957(19) 0.56365(13) 0.56250(12) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.2034(2) 0.33821(13) 0.69152(12) 0.0147(4) Uani 1 1 d . . . . .
C1 C 0.3266(3) 0.21847(17) 0.59298(16) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.4311(3) 0.26083(18) 0.57768(17) 0.0225(6) Uani 1 1 d . . . . .
H2 H 0.4855 0.3062 0.6201 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4560(3) 0.23765(19) 0.50205(18) 0.0265(6) Uani 1 1 d . . . . .
H3 H 0.5272 0.2665 0.4932 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3758(3) 0.1719(2) 0.43940(18) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.3935 0.1548 0.3879 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2705(3) 0.13139(19) 0.45216(17) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.2151 0.0874 0.4089 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2442(3) 0.15446(18) 0.52834(17) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.1277(3) 0.1090(2) 0.53892(18) 0.0275(7) Uani 1 1 d . . . . .
H7A H 0.0561 0.0987 0.4925 0.041 Uiso 1 1 calc R U . . .
H7B H 0.1026 0.1442 0.5870 0.041 Uiso 1 1 calc R U . . .
H7C H 0.1486 0.0546 0.5441 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5658(3) 0.12865(16) 0.67815(16) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.5554(3) 0.09788(17) 0.59555(17) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.4727 0.0874 0.5602 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6646(3) 0.08267(18) 0.56521(18) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.6562 0.0618 0.5092 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7863(3) 0.09769(18) 0.61593(18) 0.0252(6) Uani 1 1 d . . . . .
H11 H 0.8609 0.0872 0.5948 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7980(3) 0.12800(19) 0.69748(18) 0.0267(6) Uani 1 1 d . . . . .
H12 H 0.8810 0.1386 0.7324 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6889(3) 0.14307(18) 0.72862(17) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.6980 0.1633 0.7847 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3295(3) 0.04335(17) 0.68721(16) 0.0187(6) Uani 1 1 d . . . . .
C15 C 0.3788(3) -0.03182(17) 0.65298(17) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.4645 -0.0301 0.6456 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3024(3) -0.11008(19) 0.62938(19) 0.0312(7) Uani 1 1 d . . . . .
H16 H 0.3360 -0.1613 0.6053 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1784(3) -0.1133(2) 0.6410(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.1270 -0.1666 0.6250 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1287(3) -0.0387(2) 0.6759(2) 0.0332(7) Uani 1 1 d . . . . .
H18 H 0.0433 -0.0409 0.6839 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2041(3) 0.03955(19) 0.69934(18) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.1701 0.0905 0.7237 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4842(2) 0.17571(17) 0.82483(16) 0.0177(5) Uani 1 1 d . . . . .
C21 C 0.4920(3) 0.11481(19) 0.86109(17) 0.0269(6) Uani 1 1 d . . . . .
H21 H 0.4629 0.0567 0.8301 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5426(3) 0.1386(2) 0.94315(19) 0.0339(7) Uani 1 1 d . . . . .
H22 H 0.5480 0.0966 0.9677 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5846(3) 0.2230(2) 0.98853(18) 0.0318(7) Uani 1 1 d . . . . .
H23 H 0.6184 0.2391 1.0443 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5773(3) 0.28394(19) 0.95280(17) 0.0258(6) Uani 1 1 d . . . . .
H24 H 0.6065 0.3419 0.9841 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5275(3) 0.26097(18) 0.87162(17) 0.0212(6) Uani 1 1 d . . . . .
H25 H 0.5227 0.3033 0.8475 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1095(2) 0.35917(16) 0.72703(15) 0.0154(5) Uani 1 1 d . . . . .
H26 H 0.0679 0.4057 0.7195 0.018 Uiso 1 1 calc R U . . .
C27 C 0.0620(3) 0.31999(16) 0.77615(15) 0.0162(5) Uani 1 1 d . . . . .
C28 C -0.0539(3) 0.34485(17) 0.80081(16) 0.0199(6) Uani 1 1 d . . . . .
H28 H -0.1017 0.3813 0.7789 0.024 Uiso 1 1 calc R U . . .
C29 C -0.0977(3) 0.31799(18) 0.85455(16) 0.0212(6) Uani 1 1 d . . . . .
H29 H -0.1754 0.3353 0.8694 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0267(3) 0.26368(17) 0.88878(16) 0.0200(6) Uani 1 1 d . . . . .
C31 C -0.0711(3) 0.23188(19) 0.94314(17) 0.0259(6) Uani 1 1 d . . . . .
H31 H -0.1497 0.2471 0.9578 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0017(3) 0.1794(2) 0.97478(18) 0.0305(7) Uani 1 1 d . . . . .
H32 H -0.0338 0.1576 1.0102 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1161(3) 0.1575(2) 0.95549(18) 0.0286(7) Uani 1 1 d . . . . .
H33 H 0.1645 0.1224 0.9789 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1617(3) 0.18696(18) 0.90259(16) 0.0222(6) Uani 1 1 d . . . . .
H34 H 0.2412 0.1716 0.8893 0.027 Uiso 1 1 calc R U . . .
C35 C 0.0910(3) 0.23969(17) 0.86799(15) 0.0179(5) Uani 1 1 d . . . . .
C36 C 0.1363(2) 0.26731(16) 0.80903(15) 0.0169(5) Uani 1 1 d . . . . .
C37 C 0.2495(2) 0.39888(15) 0.65904(15) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.3567(2) 0.45901(16) 0.70641(15) 0.0150(5) Uani 1 1 d . . . . .
C39 C 0.4091(3) 0.51466(16) 0.67496(16) 0.0172(5) Uani 1 1 d . . . . .
H39 H 0.4831 0.5542 0.7059 0.021 Uiso 1 1 calc R U . . .
C40 C 0.3537(3) 0.51245(16) 0.59888(16) 0.0183(5) Uani 1 1 d . . . . .
C41 C 0.2432(3) 0.45586(16) 0.55363(16) 0.0175(5) Uani 1 1 d . . . . .
H41 H 0.2036 0.4568 0.5025 0.021 Uiso 1 1 calc R U . . .
C42 C 0.1908(2) 0.39843(16) 0.58232(15) 0.0152(5) Uani 1 1 d . . . . .
C43 C 0.5301(3) 0.6028(2) 0.5950(2) 0.0360(8) Uani 1 1 d . . . . .
H43A H 0.5589 0.6259 0.5576 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5856 0.5604 0.6041 0.054 Uiso 1 1 calc R U . . .
H43C H 0.5355 0.6490 0.6456 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4128(2) 0.46381(16) 0.79225(15) 0.0167(5) Uani 1 1 d . . . . .
H44 H 0.4277 0.4047 0.7900 0.020 Uiso 1 1 calc R U . . .
C45 C 0.3183(3) 0.49273(17) 0.84582(16) 0.0181(5) Uani 1 1 d . . . . .
C46 C 0.3185(3) 0.46179(19) 0.90782(16) 0.0242(6) Uani 1 1 d . . . . .
H46 H 0.3779 0.4235 0.9164 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2333(3) 0.4861(2) 0.95716(18) 0.0314(7) Uani 1 1 d . . . . .
H47 H 0.2345 0.4641 0.9990 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1463(3) 0.5424(2) 0.94573(19) 0.0323(7) Uani 1 1 d . . . . .
H48 H 0.0874 0.5588 0.9792 0.039 Uiso 1 1 calc R U . . .
C49 C 0.1464(3) 0.5744(2) 0.88502(18) 0.0277(7) Uani 1 1 d . . . . .
H49 H 0.0881 0.6137 0.8773 0.033 Uiso 1 1 calc R U . . .
C50 C 0.2314(3) 0.54954(18) 0.83519(17) 0.0219(6) Uani 1 1 d . . . . .
H50 H 0.2300 0.5716 0.7935 0.026 Uiso 1 1 calc R U . . .
C51 C 0.5438(3) 0.51912(17) 0.82904(15) 0.0171(5) Uani 1 1 d . . . . .
C52 C 0.5510(3) 0.60621(19) 0.86972(19) 0.0277(7) Uani 1 1 d . . . . .
H52 H 0.4739 0.6311 0.8766 0.033 Uiso 1 1 calc R U . . .
C53 C 0.6699(3) 0.6572(2) 0.90038(19) 0.0308(7) Uani 1 1 d . . . . .
H53 H 0.6733 0.7164 0.9281 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7826(3) 0.62192(19) 0.89064(17) 0.0269(7) Uani 1 1 d . . . . .
H54 H 0.8635 0.6568 0.9112 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7771(3) 0.5357(2) 0.85082(18) 0.0273(6) Uani 1 1 d . . . . .
H55 H 0.8544 0.5111 0.8439 0.033 Uiso 1 1 calc R U . . .
C56 C 0.6580(3) 0.48458(18) 0.82070(17) 0.0222(6) Uani 1 1 d . . . . .
H56 H 0.6552 0.4252 0.7941 0.027 Uiso 1 1 calc R U . . .
C57 C 0.0690(2) 0.33673(16) 0.53304(16) 0.0177(5) Uani 1 1 d . . . . .
H57 H 0.0858 0.2795 0.5357 0.021 Uiso 1 1 calc R U . . .
C58 C -0.0461(3) 0.36115(17) 0.56984(15) 0.0174(5) Uani 1 1 d . . . . .
C59 C -0.1309(3) 0.29865(17) 0.57583(16) 0.0208(6) Uani 1 1 d . . . . .
H59 H -0.1156 0.2408 0.5574 0.025 Uiso 1 1 calc R U . . .
C60 C -0.2369(3) 0.31995(19) 0.60828(18) 0.0253(6) Uani 1 1 d . . . . .
H60 H -0.2930 0.2769 0.6127 0.030 Uiso 1 1 calc R U . . .
C61 C -0.2611(3) 0.40399(19) 0.63433(17) 0.0252(6) Uani 1 1 d . . . . .
H61 H -0.3351 0.4185 0.6552 0.030 Uiso 1 1 calc R U . . .
C62 C -0.1770(3) 0.46664(19) 0.62978(17) 0.0241(6) Uani 1 1 d . . . . .
H62 H -0.1923 0.5244 0.6488 0.029 Uiso 1 1 calc R U . . .
C63 C -0.0704(3) 0.44572(17) 0.59764(16) 0.0204(6) Uani 1 1 d . . . . .
H63 H -0.0136 0.4892 0.5945 0.024 Uiso 1 1 calc R U . . .
C64 C 0.0374(3) 0.32720(16) 0.44485(16) 0.0199(6) Uani 1 1 d . . . . .
C65 C -0.0794(3) 0.34602(17) 0.40720(17) 0.0244(6) Uani 1 1 d . . . . .
H65 H -0.1419 0.3667 0.4369 0.029 Uiso 1 1 calc R U . . .
C66 C -0.1046(3) 0.3347(2) 0.32646(19) 0.0340(8) Uani 1 1 d . . . . .
H66 H -0.1843 0.3477 0.3015 0.041 Uiso 1 1 calc R U . . .
C67 C -0.0151(4) 0.3048(2) 0.28252(19) 0.0385(8) Uani 1 1 d . . . . .
H67 H -0.0330 0.2976 0.2275 0.046 Uiso 1 1 calc R U . . .
C68 C 0.1015(4) 0.2851(2) 0.31856(19) 0.0354(8) Uani 1 1 d . . . . .
H68 H 0.1632 0.2640 0.2882 0.043 Uiso 1 1 calc R U . . .
C69 C 0.1272(3) 0.29633(18) 0.39935(17) 0.0263(6) Uani 1 1 d . . . . .
H69 H 0.2069 0.2829 0.4239 0.032 Uiso 1 1 calc R U . . .
C70 C 0.4708(12) -0.2237(6) 0.7824(6) 0.1383(15) Uani 0.75 1 d D . P . .
H70A H 0.4292 -0.2460 0.8160 0.207 Uiso 0.75 1 calc R U P . .
H70B H 0.5413 -0.2567 0.7681 0.207 Uiso 0.75 1 calc R U P . .
H70C H 0.4071 -0.2282 0.7339 0.207 Uiso 0.75 1 calc R U P . .
C71 C 0.5243(12) -0.1315(7) 0.8274(7) 0.1383(15) Uani 0.75 1 d D . P . .
H71A H 0.5290 -0.1166 0.8851 0.166 Uiso 0.75 1 calc R U P . .
H71B H 0.4703 -0.0933 0.8073 0.166 Uiso 0.75 1 calc R U P . .
C72 C 0.6598(12) -0.1251(7) 0.8115(7) 0.1383(15) Uani 0.75 1 d D . P . .
H72A H 0.7125 -0.1543 0.8435 0.166 Uiso 0.75 1 calc R U P . .
H72B H 0.6506 -0.1610 0.7550 0.166 Uiso 0.75 1 calc R U P . .
C73 C 0.7426(12) -0.0456(7) 0.8234(7) 0.1383(15) Uani 0.75 1 d D . P . .
H73A H 0.6893 -0.0153 0.7928 0.166 Uiso 0.75 1 calc R U P . .
H73B H 0.7548 -0.0103 0.8803 0.166 Uiso 0.75 1 calc R U P . .
C74 C 0.8646(12) -0.0415(7) 0.8063(7) 0.1383(15) Uani 0.75 1 d D . P . .
H74A H 0.8955 0.0178 0.8139 0.166 Uiso 0.75 1 calc R U P . .
H74B H 0.8596 -0.0772 0.7502 0.166 Uiso 0.75 1 calc R U P . .
C75 C 0.9577(11) -0.0739(8) 0.8625(7) 0.1383(15) Uani 0.75 1 d D . P . .
H75A H 0.9642 -0.0372 0.9184 0.166 Uiso 0.75 1 calc R U P . .
H75B H 0.9248 -0.1325 0.8561 0.166 Uiso 0.75 1 calc R U P . .
C76 C 1.0829(11) -0.0729(8) 0.8444(7) 0.1383(15) Uani 0.75 1 d D . P . .
H76A H 1.0768 -0.1148 0.7905 0.166 Uiso 0.75 1 calc R U P . .
H76B H 1.1090 -0.0159 0.8434 0.166 Uiso 0.75 1 calc R U P . .
C77 C 1.1780(11) -0.0917(8) 0.8983(7) 0.1383(15) Uani 0.75 1 d D . P . .
H77A H 1.1778 -0.1537 0.8862 0.166 Uiso 0.75 1 calc R U P . .
H77B H 1.1706 -0.0640 0.9540 0.166 Uiso 0.75 1 calc R U P . .
C78 C 1.2872(12) -0.0547(7) 0.8825(7) 0.1383(15) Uani 0.75 1 d D . P . .
H78A H 1.2645 -0.0202 0.8481 0.166 Uiso 0.75 1 calc R U P . .
H78B H 1.3530 -0.0215 0.9313 0.166 Uiso 0.75 1 calc R U P . .
C79 C 1.3211(13) -0.1336(7) 0.8424(6) 0.1383(15) Uani 0.75 1 d D . P . .
H79A H 1.3994 -0.1256 0.8238 0.207 Uiso 0.75 1 calc R U P . .
H79B H 1.3375 -0.1660 0.8784 0.207 Uiso 0.75 1 calc R U P . .
H79C H 1.2504 -0.1647 0.7966 0.207 Uiso 0.75 1 calc R U P . .


_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 C1 1.906(3) . ?
Ni1 O1 1.9094(19) . ?
Ni1 N1 1.928(2) . ?
Ni1 P1 2.1993(8) . ?
P1 C14 1.830(3) . ?
P1 C20 1.830(3) . ?
P1 C8 1.832(3) . ?
O1 C36 1.296(3) . ?
O2 C40 1.374(3) . ?
O2 C43 1.428(4) . ?
N1 C26 1.299(3) . ?
N1 C37 1.449(3) . ?
C1 C6 1.405(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.400(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.399(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C25 1.401(4) . ?
C21 C22 1.399(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.427(4) . ?
C26 H26 0.9500 . ?
C27 C36 1.411(4) . ?
C27 C28 1.431(4) . ?
C28 C29 1.358(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.419(4) . ?
C30 C35 1.419(4) . ?
C31 C32 1.371(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.458(4) . ?
C37 C38 1.409(3) . ?
C37 C42 1.413(4) . ?
C38 C39 1.396(4) . ?
C38 C44 1.536(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C57 1.533(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.528(4) . ?
C44 C51 1.532(3) . ?
C44 H44 1.0000 . ?
C45 C50 1.390(4) . ?
C45 C46 1.394(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.384(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.394(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.523(4) . ?
C57 C64 1.531(4) . ?
C57 H57 1.0000 . ?
C58 C63 1.396(4) . ?
C58 C59 1.398(4) . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.398(4) . ?
C64 C69 1.398(4) . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.511(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.534(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.492(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.399(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.529(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.437(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.388(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.417(12) . ?
C77 C79 2.029(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.389(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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
C1 Ni1 O1 167.15(10) . . ?
C1 Ni1 N1 93.58(10) . . ?
O1 Ni1 N1 92.41(9) . . ?
C1 Ni1 P1 90.40(8) . . ?
O1 Ni1 P1 85.18(6) . . ?
N1 Ni1 P1 171.68(7) . . ?
C14 P1 C20 103.57(12) . . ?
C14 P1 C8 104.59(12) . . ?
C20 P1 C8 102.68(12) . . ?
C14 P1 Ni1 111.76(9) . . ?
C20 P1 Ni1 109.41(9) . . ?
C8 P1 Ni1 122.90(9) . . ?
C36 O1 Ni1 125.05(17) . . ?
C40 O2 C43 116.7(2) . . ?
C26 N1 C37 115.5(2) . . ?
C26 N1 Ni1 122.50(18) . . ?
C37 N1 Ni1 121.16(16) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 Ni1 119.2(2) . . ?
C2 C1 Ni1 122.9(2) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C7 121.2(3) . . ?
C5 C6 C7 118.8(3) . . ?
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 . . ?
C13 C8 C9 118.4(3) . . ?
C13 C8 P1 121.5(2) . . ?
C9 C8 P1 120.1(2) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C19 119.2(3) . . ?
C15 C14 P1 123.2(2) . . ?
C19 C14 P1 117.6(2) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 P1 122.4(2) . . ?
C25 C20 P1 118.6(2) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N1 C26 C27 127.1(2) . . ?
N1 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C36 C27 C26 121.0(2) . . ?
C36 C27 C28 120.1(2) . . ?
C26 C27 C28 118.4(2) . . ?
C29 C28 C27 122.1(3) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C35 118.3(3) . . ?
C31 C30 C29 121.8(3) . . ?
C35 C30 C29 119.9(2) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.8(2) . . ?
C34 C35 C36 120.3(3) . . ?
C30 C35 C36 119.9(2) . . ?
O1 C36 C27 123.7(2) . . ?
O1 C36 C35 118.2(2) . . ?
C27 C36 C35 118.1(2) . . ?
C38 C37 C42 120.3(2) . . ?
C38 C37 N1 117.8(2) . . ?
C42 C37 N1 121.9(2) . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 C44 120.8(2) . . ?
C37 C38 C44 119.8(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
O2 C40 C39 124.4(2) . . ?
O2 C40 C41 115.3(2) . . ?
C39 C40 C41 120.3(2) . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 118.9(2) . . ?
C41 C42 C57 121.0(2) . . ?
C37 C42 C57 120.2(2) . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C51 110.7(2) . . ?
C45 C44 C38 112.3(2) . . ?
C51 C44 C38 112.7(2) . . ?
C45 C44 H44 106.9 . . ?
C51 C44 H44 106.9 . . ?
C38 C44 H44 106.9 . . ?
C50 C45 C46 118.3(3) . . ?
C50 C45 C44 122.3(2) . . ?
C46 C45 C44 119.4(2) . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C56 C51 C52 118.2(2) . . ?
C56 C51 C44 121.0(2) . . ?
C52 C51 C44 120.8(2) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 121.1(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C64 111.1(2) . . ?
C58 C57 C42 110.8(2) . . ?
C64 C57 C42 113.8(2) . . ?
C58 C57 H57 106.9 . . ?
C64 C57 H57 106.9 . . ?
C42 C57 H57 106.9 . . ?
C63 C58 C59 118.4(3) . . ?
C63 C58 C57 121.3(2) . . ?
C59 C58 C57 120.3(2) . . ?
C60 C59 C58 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C58 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C58 C63 H63 119.8 . . ?
C65 C64 C69 118.4(3) . . ?
C65 C64 C57 122.6(3) . . ?
C69 C64 C57 119.0(2) . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C64 120.9(3) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 C71 C72 103.8(9) . . ?
C70 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C73 C72 C71 126.7(10) . . ?
C73 C72 H72A 105.6 . . ?
C71 C72 H72A 105.6 . . ?
C73 C72 H72B 105.6 . . ?
C71 C72 H72B 105.6 . . ?
H72A C72 H72B 106.1 . . ?
C74 C73 C72 125.6(11) . . ?
C74 C73 H73A 105.9 . . ?
C72 C73 H73A 105.9 . . ?
C74 C73 H73B 105.9 . . ?
C72 C73 H73B 105.9 . . ?
H73A C73 H73B 106.2 . . ?
C73 C74 C75 108.3(9) . . ?
C73 C74 H74A 110.0 . . ?
C75 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
C76 C75 C74 109.4(9) . . ?
C76 C75 H75A 109.8 . . ?
C74 C75 H75A 109.8 . . ?
C76 C75 H75B 109.8 . . ?
C74 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
C77 C76 C75 113.6(10) . . ?
C77 C76 H76A 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 C78 98.2(9) . . ?
C76 C77 C79 107.3(9) . . ?
C78 C77 C79 43.2(6) . . ?
C76 C77 H77A 112.1 . . ?
C78 C77 H77A 112.1 . . ?
C79 C77 H77A 69.7 . . ?
C76 C77 H77B 112.1 . . ?
C78 C77 H77B 112.1 . . ?
C79 C77 H77B 136.5 . . ?
H77A C77 H77B 109.8 . . ?
C79 C78 C77 92.6(10) . . ?
C79 C78 H78A 113.2 . . ?
C77 C78 H78A 113.2 . . ?
C79 C78 H78B 113.2 . . ?
C77 C78 H78B 113.2 . . ?
H78A C78 H78B 110.5 . . ?
C78 C79 C77 44.3(6) . . ?
C78 C79 H79A 109.5 . . ?
C77 C79 H79A 153.7 . . ?
C78 C79 H79B 109.5 . . ?
C77 C79 H79B 84.8 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C77 C79 H79C 84.8 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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 C1 C2 C3 -3.0(4) . . . . ?
Ni1 C1 C2 C3 175.9(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
Ni1 C1 C6 C5 -175.8(2) . . . . ?
C2 C1 C6 C7 -177.3(3) . . . . ?
Ni1 C1 C6 C7 3.7(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C14 P1 C8 C13 -113.6(2) . . . . ?
C20 P1 C8 C13 -5.7(3) . . . . ?
Ni1 P1 C8 C13 117.7(2) . . . . ?
C14 P1 C8 C9 66.2(2) . . . . ?
C20 P1 C8 C9 174.0(2) . . . . ?
Ni1 P1 C8 C9 -62.5(2) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
P1 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C8 -0.6(4) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
P1 C8 C13 C12 -179.6(2) . . . . ?
C20 P1 C14 C15 -98.4(2) . . . . ?
C8 P1 C14 C15 8.8(3) . . . . ?
Ni1 P1 C14 C15 143.9(2) . . . . ?
C20 P1 C14 C19 81.7(2) . . . . ?
C8 P1 C14 C19 -171.1(2) . . . . ?
Ni1 P1 C14 C19 -36.0(2) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
P1 C14 C15 C16 -178.5(2) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C14 0.5(5) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
P1 C14 C19 C18 178.7(2) . . . . ?
C14 P1 C20 C21 18.7(3) . . . . ?
C8 P1 C20 C21 -90.0(3) . . . . ?
Ni1 P1 C20 C21 138.0(2) . . . . ?
C14 P1 C20 C25 -162.0(2) . . . . ?
C8 P1 C20 C25 89.4(2) . . . . ?
Ni1 P1 C20 C25 -42.7(2) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
P1 C20 C21 C22 179.3(2) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C21 C20 C25 C24 0.0(4) . . . . ?
P1 C20 C25 C24 -179.4(2) . . . . ?
C37 N1 C26 C27 -167.7(2) . . . . ?
Ni1 N1 C26 C27 2.1(4) . . . . ?
N1 C26 C27 C36 17.5(4) . . . . ?
N1 C26 C27 C28 -171.4(2) . . . . ?
C36 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -172.5(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 -177.9(3) . . . . ?
C28 C29 C30 C35 1.5(4) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
C29 C30 C31 C32 179.5(3) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 C36 -177.0(3) . . . . ?
C31 C30 C35 C34 -1.3(4) . . . . ?
C29 C30 C35 C34 179.2(2) . . . . ?
C31 C30 C35 C36 176.7(2) . . . . ?
C29 C30 C35 C36 -2.8(4) . . . . ?
Ni1 O1 C36 C27 -20.1(3) . . . . ?
Ni1 O1 C36 C35 161.21(17) . . . . ?
C26 C27 C36 O1 -7.8(4) . . . . ?
C28 C27 C36 O1 -178.7(2) . . . . ?
C26 C27 C36 C35 171.0(2) . . . . ?
C28 C27 C36 C35 0.0(4) . . . . ?
C34 C35 C36 O1 -1.2(4) . . . . ?
C30 C35 C36 O1 -179.2(2) . . . . ?
C34 C35 C36 C27 180.0(2) . . . . ?
C30 C35 C36 C27 2.0(4) . . . . ?
C26 N1 C37 C38 94.7(3) . . . . ?
Ni1 N1 C37 C38 -75.3(3) . . . . ?
C26 N1 C37 C42 -85.8(3) . . . . ?
Ni1 N1 C37 C42 104.2(2) . . . . ?
C42 C37 C38 C39 -3.9(4) . . . . ?
N1 C37 C38 C39 175.7(2) . . . . ?
C42 C37 C38 C44 174.9(2) . . . . ?
N1 C37 C38 C44 -5.5(3) . . . . ?
C37 C38 C39 C40 2.0(4) . . . . ?
C44 C38 C39 C40 -176.8(2) . . . . ?
C43 O2 C40 C39 18.7(4) . . . . ?
C43 O2 C40 C41 -161.6(3) . . . . ?
C38 C39 C40 O2 -178.9(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
O2 C40 C41 C42 177.3(2) . . . . ?
C39 C40 C41 C42 -3.0(4) . . . . ?
C40 C41 C42 C37 1.1(4) . . . . ?
C40 C41 C42 C57 179.6(2) . . . . ?
C38 C37 C42 C41 2.3(4) . . . . ?
N1 C37 C42 C41 -177.2(2) . . . . ?
C38 C37 C42 C57 -176.1(2) . . . . ?
N1 C37 C42 C57 4.3(4) . . . . ?
C39 C38 C44 C45 113.0(3) . . . . ?
C37 C38 C44 C45 -65.8(3) . . . . ?
C39 C38 C44 C51 -12.9(3) . . . . ?
C37 C38 C44 C51 168.3(2) . . . . ?
C51 C44 C45 C50 94.3(3) . . . . ?
C38 C44 C45 C50 -32.6(3) . . . . ?
C51 C44 C45 C46 -85.5(3) . . . . ?
C38 C44 C45 C46 147.6(2) . . . . ?
C50 C45 C46 C47 0.8(4) . . . . ?
C44 C45 C46 C47 -179.4(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C44 C45 C50 C49 179.9(2) . . . . ?
C48 C49 C50 C45 -0.5(4) . . . . ?
C45 C44 C51 C56 144.5(3) . . . . ?
C38 C44 C51 C56 -88.8(3) . . . . ?
C45 C44 C51 C52 -37.6(3) . . . . ?
C38 C44 C51 C52 89.2(3) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
C44 C51 C52 C53 -177.3(3) . . . . ?
C51 C52 C53 C54 0.1(5) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C52 C51 C56 C55 -1.2(4) . . . . ?
C44 C51 C56 C55 176.8(3) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C41 C42 C57 C58 -109.4(3) . . . . ?
C37 C42 C57 C58 69.0(3) . . . . ?
C41 C42 C57 C64 16.6(3) . . . . ?
C37 C42 C57 C64 -165.0(2) . . . . ?
C64 C57 C58 C63 -83.5(3) . . . . ?
C42 C57 C58 C63 44.0(3) . . . . ?
C64 C57 C58 C59 95.9(3) . . . . ?
C42 C57 C58 C59 -136.6(2) . . . . ?
C63 C58 C59 C60 0.3(4) . . . . ?
C57 C58 C59 C60 -179.2(2) . . . . ?
C58 C59 C60 C61 0.9(4) . . . . ?
C59 C60 C61 C62 -1.8(4) . . . . ?
C60 C61 C62 C63 1.6(4) . . . . ?
C61 C62 C63 C58 -0.4(4) . . . . ?
C59 C58 C63 C62 -0.5(4) . . . . ?
C57 C58 C63 C62 178.9(2) . . . . ?
C58 C57 C64 C65 4.9(3) . . . . ?
C42 C57 C64 C65 -121.0(3) . . . . ?
C58 C57 C64 C69 -173.4(2) . . . . ?
C42 C57 C64 C69 60.8(3) . . . . ?
C69 C64 C65 C66 -0.4(4) . . . . ?
C57 C64 C65 C66 -178.7(3) . . . . ?
C64 C65 C66 C67 0.0(5) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C66 C67 C68 C69 -0.5(5) . . . . ?
C67 C68 C69 C64 0.0(5) . . . . ?
C65 C64 C69 C68 0.4(4) . . . . ?
C57 C64 C69 C68 178.7(3) . . . . ?
C70 C71 C72 C73 163.0(11) . . . . ?
C71 C72 C73 C74 -178.1(11) . . . . ?
C72 C73 C74 C75 -65.7(16) . . . . ?
C73 C74 C75 C76 178.2(11) . . . . ?
C74 C75 C76 C77 172.8(11) . . . . ?
C75 C76 C77 C78 -159.1(11) . . . . ?
C75 C76 C77 C79 157.6(10) . . . . ?
C76 C77 C78 C79 -106.7(11) . . . . ?

_refine_diff_density_max         1.363
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_raj_a
_database_code_depnum_ccdc_archive 'CCDC 2285654'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2023-07-29 deposited with the CCDC.	2023-12-04 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         'C48 H46 N Ni O P'
_chemical_formula_sum            'C48 H46 N Ni O P'
_chemical_formula_weight         742.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.4531(19)
_cell_length_b                   13.695(2)
_cell_length_c                   14.417(3)
_cell_angle_alpha                77.010(6)
_cell_angle_beta                 66.853(5)
_cell_angle_gamma                71.002(5)
_cell_volume                     1953.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9100
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            94601
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         28.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9766
_reflns_number_gt                7919
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+2.7089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9766
_refine_ls_number_parameters     504
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_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 0.67962(3) 0.68925(2) 0.72609(2) 0.01488(7) Uani 1 1 d . . . . .
P1 P 0.48673(5) 0.71074(4) 0.71607(4) 0.01634(11) Uani 1 1 d . . . . .
O1 O 0.69712(14) 0.54479(10) 0.73898(12) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.85589(16) 0.66665(13) 0.72437(13) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.6411(2) 0.83550(16) 0.71710(17) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.6791(2) 0.89469(17) 0.62190(17) 0.0241(5) Uani 1 1 d . . . . .
H2 H 0.726616 0.860177 0.562435 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6485(3) 1.00163(19) 0.6134(2) 0.0342(6) Uani 1 1 d . . . . .
H3 H 0.674833 1.040296 0.548697 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5792(3) 1.05226(19) 0.6999(2) 0.0393(6) Uani 1 1 d . . . . .
H4 H 0.557029 1.125953 0.694415 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5425(3) 0.99664(19) 0.7930(2) 0.0345(6) Uani 1 1 d . . . . .
H5 H 0.495697 1.032363 0.851744 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5725(2) 0.88756(17) 0.80373(18) 0.0250(5) Uani 1 1 d . . . . .
C7 C 0.5258(2) 0.83077(19) 0.90691(18) 0.0305(5) Uani 1 1 d . . . . .
H7A H 0.436115 0.826682 0.922264 0.046 Uiso 1 1 calc R U . . .
H7B H 0.526246 0.867917 0.957424 0.046 Uiso 1 1 calc R U . . .
H7C H 0.584386 0.760440 0.908755 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3610(2) 0.83416(16) 0.73998(17) 0.0209(4) Uani 1 1 d . . . . .
C9 C 0.3713(2) 0.91779(17) 0.66385(19) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.438112 0.908064 0.599093 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2846(2) 1.01473(18) 0.6825(2) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.292297 1.071432 0.630539 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1869(3) 1.0294(2) 0.7762(2) 0.0401(7) Uani 1 1 d . . . . .
H11 H 0.127557 1.096104 0.788729 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1754(2) 0.9471(2) 0.8515(2) 0.0371(6) Uani 1 1 d . . . . .
H12 H 0.108074 0.957329 0.915967 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2618(2) 0.84923(19) 0.83381(19) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.252923 0.792709 0.885843 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5074(8) 0.6928(8) 0.5873(5) 0.018(3) Uani 0.5 1 d G U P A 1
C15 C 0.6321(6) 0.6447(5) 0.5245(4) 0.0222(15) Uani 0.5 1 d G U P A 1
H15 H 0.704956 0.625415 0.547014 0.027 Uiso 0.5 1 calc R U P A 1
C16 C 0.6502(4) 0.6250(4) 0.4286(4) 0.0304(15) Uani 0.5 1 d G U P A 1
H16 H 0.735363 0.592105 0.385688 0.037 Uiso 0.5 1 calc R U P A 1
C17 C 0.5436(6) 0.6532(5) 0.3957(4) 0.0354(19) Uani 0.5 1 d G U P A 1
H17 H 0.555912 0.639714 0.330183 0.042 Uiso 0.5 1 calc R U P A 1
C18 C 0.4189(5) 0.7013(8) 0.4585(6) 0.027(2) Uani 0.5 1 d G U P A 1
H18 H 0.346054 0.720633 0.436002 0.032 Uiso 0.5 1 calc R U P A 1
C19 C 0.4008(6) 0.7211(9) 0.5544(6) 0.025(3) Uani 0.5 1 d G U P A 1
H19 H 0.315645 0.753944 0.597328 0.030 Uiso 0.5 1 calc R U P A 1
C14' C 0.4992(8) 0.6876(7) 0.5926(5) 0.020(3) Uani 0.5 1 d G U P A 2
C15' C 0.6157(6) 0.6243(5) 0.5342(4) 0.0225(15) Uani 0.5 1 d G U P A 2
H15' H 0.688934 0.598337 0.556599 0.027 Uiso 0.5 1 calc R U P A 2
C16' C 0.6250(4) 0.5990(4) 0.4429(4) 0.0288(14) Uani 0.5 1 d G U P A 2
H16' H 0.704636 0.555803 0.402974 0.035 Uiso 0.5 1 calc R U P A 2
C17' C 0.5178(5) 0.6370(5) 0.4100(4) 0.0269(15) Uani 0.5 1 d G U P A 2
H17' H 0.524211 0.619765 0.347680 0.032 Uiso 0.5 1 calc R U P A 2
C18' C 0.4013(5) 0.7003(7) 0.4685(6) 0.029(2) Uani 0.5 1 d G U P A 2
H18' H 0.328082 0.726261 0.446010 0.035 Uiso 0.5 1 calc R U P A 2
C19' C 0.3920(7) 0.7256(8) 0.5597(7) 0.023(3) Uani 0.5 1 d G U P A 2
H19' H 0.312376 0.768796 0.599635 0.028 Uiso 0.5 1 calc R U P A 2
C20 C 0.4035(2) 0.61397(16) 0.80136(16) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.4070(3) 0.58943(19) 0.89903(18) 0.0321(5) Uani 1 1 d . . . . .
H21 H 0.450174 0.624104 0.920354 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3482(3) 0.5149(2) 0.96594(19) 0.0420(7) Uani 1 1 d . . . . .
H22 H 0.350266 0.499563 1.033004 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2868(3) 0.4630(2) 0.9355(2) 0.0392(6) Uani 1 1 d . . . . .
H23 H 0.246713 0.411739 0.981355 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2841(2) 0.48587(19) 0.8384(2) 0.0359(6) Uani 1 1 d . . . . .
H24 H 0.242478 0.449785 0.817107 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3416(2) 0.56103(17) 0.77106(19) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.338627 0.576429 0.704260 0.032 Uiso 1 1 calc R U . . .
C26 C 0.9244(2) 0.57709(15) 0.75284(15) 0.0175(4) Uani 1 1 d . . . . .
H26 H 1.008746 0.574962 0.751501 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8878(2) 0.48182(15) 0.78576(16) 0.0185(4) Uani 1 1 d . . . . .
C28 C 0.9684(2) 0.39550(16) 0.82840(17) 0.0236(5) Uani 1 1 d . . . . .
H28 H 1.042701 0.404390 0.836305 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9426(2) 0.30159(16) 0.85791(17) 0.0235(5) Uani 1 1 d . . . . .
H29 H 0.996160 0.246706 0.888709 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8351(2) 0.28473(16) 0.84288(15) 0.0193(4) Uani 1 1 d . . . . .
C31 C 0.8092(2) 0.18637(16) 0.86599(17) 0.0244(5) Uani 1 1 d . . . . .
H31 H 0.863116 0.129353 0.894628 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7080(2) 0.17194(18) 0.84779(18) 0.0305(5) Uani 1 1 d . . . . .
H32 H 0.693555 0.104759 0.862271 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6255(2) 0.25497(18) 0.80813(19) 0.0312(5) Uani 1 1 d . . . . .
H33 H 0.554142 0.244519 0.797047 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6474(2) 0.35188(17) 0.78510(18) 0.0247(5) Uani 1 1 d . . . . .
H34 H 0.590519 0.408419 0.758680 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7532(2) 0.36782(15) 0.80038(15) 0.0173(4) Uani 1 1 d . . . . .
C36 C 0.7777(2) 0.46996(15) 0.77330(14) 0.0158(4) Uani 1 1 d . . . . .
C37 C 0.92588(19) 0.74671(15) 0.68585(16) 0.0179(4) Uani 1 1 d . . . . .
C38 C 0.9844(2) 0.76650(16) 0.58014(17) 0.0215(4) Uani 1 1 d . . . . .
C39 C 1.0494(2) 0.84500(18) 0.54312(18) 0.0282(5) Uani 1 1 d . . . . .
H39 H 1.089966 0.859890 0.471973 0.034 Uiso 1 1 calc R U . . .
C40 C 1.0554(2) 0.90134(18) 0.6087(2) 0.0319(6) Uani 1 1 d . . . . .
H40 H 1.098884 0.955260 0.582259 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9988(2) 0.87998(17) 0.71209(19) 0.0288(5) Uani 1 1 d . . . . .
H41 H 1.004982 0.918783 0.756155 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9325(2) 0.80226(16) 0.75329(16) 0.0212(4) Uani 1 1 d . . . . .
C43 C 0.9778(2) 0.70333(18) 0.50887(17) 0.0263(5) Uani 1 1 d . . . . .
H43 H 0.892667 0.683550 0.541545 0.032 Uiso 1 1 calc R U . . .
C44 C 0.9799(3) 0.7635(2) 0.40546(18) 0.0393(6) Uani 1 1 d . . . . .
H44A H 1.067429 0.774606 0.366988 0.059 Uiso 1 1 calc R U . . .
H44B H 0.914072 0.830847 0.415123 0.059 Uiso 1 1 calc R U . . .
H44C H 0.959411 0.723686 0.367939 0.059 Uiso 1 1 calc R U . . .
C45 C 1.0893(2) 0.60239(19) 0.4936(2) 0.0342(6) Uani 1 1 d . . . . .
H45A H 1.081328 0.562889 0.448495 0.051 Uiso 1 1 calc R U . . .
H45B H 1.083231 0.560699 0.559352 0.051 Uiso 1 1 calc R U . . .
H45C H 1.174440 0.619139 0.463175 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8727(2) 0.77831(17) 0.86759(17) 0.0247(5) Uani 1 1 d . . . . .
H46 H 0.803733 0.742003 0.881085 0.030 Uiso 1 1 calc R U . . .
C47 C 0.9757(3) 0.7047(2) 0.9121(2) 0.0369(6) Uani 1 1 d . . . . .
H47A H 1.011946 0.639312 0.881494 0.055 Uiso 1 1 calc R U . . .
H47B H 0.934210 0.690690 0.985714 0.055 Uiso 1 1 calc R U . . .
H47C H 1.046698 0.737037 0.897520 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8059(3) 0.8757(2) 0.9233(2) 0.0384(6) Uani 1 1 d . . . . .
H48A H 0.872621 0.909150 0.917448 0.058 Uiso 1 1 calc R U . . .
H48B H 0.759681 0.856162 0.995143 0.058 Uiso 1 1 calc R U . . .
H48C H 0.742640 0.924147 0.893095 0.058 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 C1 1.891(2) . ?
Ni1 O1 1.8959(14) . ?
Ni1 N1 1.9312(17) . ?
Ni1 P1 2.1900(7) . ?
P1 C14' 1.821(5) . ?
P1 C8 1.826(2) . ?
P1 C20 1.829(2) . ?
P1 C14 1.839(6) . ?
O1 C36 1.289(2) . ?
N1 C26 1.299(3) . ?
N1 C37 1.450(2) . ?
C1 C6 1.396(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.493(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.389(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9500 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9500 . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9500 . ?
C19' H19' 0.9500 . ?
C20 C21 1.386(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.423(3) . ?
C26 H26 0.9500 . ?
C27 C36 1.405(3) . ?
C27 C28 1.427(3) . ?
C28 C29 1.351(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.426(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.412(3) . ?
C30 C31 1.412(3) . ?
C31 C32 1.366(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.453(3) . ?
C37 C42 1.399(3) . ?
C37 C38 1.405(3) . ?
C38 C39 1.395(3) . ?
C38 C43 1.521(3) . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 C46 1.519(3) . ?
C43 C44 1.528(3) . ?
C43 C45 1.535(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.531(3) . ?
C46 C47 1.533(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 Ni1 O1 173.39(8) . . ?
C1 Ni1 N1 93.87(8) . . ?
O1 Ni1 N1 92.57(7) . . ?
C1 Ni1 P1 87.74(6) . . ?
O1 Ni1 P1 85.94(5) . . ?
N1 Ni1 P1 175.47(5) . . ?
C14' P1 C8 104.0(3) . . ?
C14' P1 C20 101.9(3) . . ?
C8 P1 C20 104.00(10) . . ?
C8 P1 C14 103.6(3) . . ?
C20 P1 C14 105.8(3) . . ?
C14' P1 Ni1 112.4(3) . . ?
C8 P1 Ni1 120.41(7) . . ?
C20 P1 Ni1 112.16(7) . . ?
C14 P1 Ni1 109.7(3) . . ?
C36 O1 Ni1 127.47(13) . . ?
C26 N1 C37 114.19(17) . . ?
C26 N1 Ni1 122.93(14) . . ?
C37 N1 Ni1 122.80(13) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 Ni1 121.08(17) . . ?
C2 C1 Ni1 120.43(16) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 C7 121.7(2) . . ?
C5 C6 C7 119.2(2) . . ?
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 . . ?
C13 C8 C9 119.2(2) . . ?
C13 C8 P1 121.89(17) . . ?
C9 C8 P1 118.69(17) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.9(2) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P1 118.4(4) . . ?
C19 C14 P1 121.5(4) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15' C14' C19' 120.0 . . ?
C15' C14' P1 118.6(4) . . ?
C19' C14' P1 121.2(4) . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C18' C19' C14' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C14' C19' H19' 120.0 . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 P1 118.40(17) . . ?
C25 C20 P1 122.83(17) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
N1 C26 C27 127.60(19) . . ?
N1 C26 H26 116.2 . . ?
C27 C26 H26 116.2 . . ?
C36 C27 C26 121.44(18) . . ?
C36 C27 C28 119.62(18) . . ?
C26 C27 C28 118.89(18) . . ?
C29 C28 C27 122.3(2) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 120.09(19) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C35 C30 C31 118.07(19) . . ?
C35 C30 C29 119.52(18) . . ?
C31 C30 C29 122.38(19) . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.92(19) . . ?
C34 C35 C36 119.98(18) . . ?
C30 C35 C36 120.10(18) . . ?
O1 C36 C27 123.56(18) . . ?
O1 C36 C35 118.14(18) . . ?
C27 C36 C35 118.30(18) . . ?
C42 C37 C38 122.02(19) . . ?
C42 C37 N1 120.03(18) . . ?
C38 C37 N1 117.95(18) . . ?
C39 C38 C37 117.9(2) . . ?
C39 C38 C43 121.3(2) . . ?
C37 C38 C43 120.78(19) . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 117.7(2) . . ?
C41 C42 C46 120.5(2) . . ?
C37 C42 C46 121.79(18) . . ?
C38 C43 C44 113.4(2) . . ?
C38 C43 C45 111.45(19) . . ?
C44 C43 C45 109.3(2) . . ?
C38 C43 H43 107.4 . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 113.24(19) . . ?
C42 C46 C47 111.4(2) . . ?
C48 C46 C47 109.36(19) . . ?
C42 C46 H46 107.5 . . ?
C48 C46 H46 107.5 . . ?
C47 C46 H46 107.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
N1 Ni1 O1 C36 22.44(17) . . . . ?
P1 Ni1 O1 C36 -161.84(17) . . . . ?
N1 Ni1 C1 C6 -97.19(17) . . . . ?
P1 Ni1 C1 C6 87.05(17) . . . . ?
N1 Ni1 C1 C2 84.13(17) . . . . ?
P1 Ni1 C1 C2 -91.63(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
Ni1 C1 C2 C3 178.04(18) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
Ni1 C1 C6 C5 -177.99(17) . . . . ?
C2 C1 C6 C7 178.3(2) . . . . ?
Ni1 C1 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C14' P1 C8 C13 135.8(4) . . . . ?
C20 P1 C8 C13 29.5(2) . . . . ?
C14 P1 C8 C13 139.9(4) . . . . ?
Ni1 P1 C8 C13 -97.19(18) . . . . ?
C14' P1 C8 C9 -49.1(4) . . . . ?
C20 P1 C8 C9 -155.42(17) . . . . ?
C14 P1 C8 C9 -45.0(4) . . . . ?
Ni1 P1 C8 C9 77.93(18) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
P1 C8 C9 C10 -174.36(17) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C9 C8 C13 C12 -1.0(3) . . . . ?
P1 C8 C13 C12 174.11(17) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C8 P1 C14 C15 145.6(4) . . . . ?
C20 P1 C14 C15 -105.3(5) . . . . ?
Ni1 P1 C14 C15 15.8(6) . . . . ?
C8 P1 C14 C19 -37.8(4) . . . . ?
C20 P1 C14 C19 71.3(4) . . . . ?
Ni1 P1 C14 C19 -167.6(3) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
P1 C14 C15 C16 176.6(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
P1 C14 C19 C18 -176.5(7) . . . . ?
C8 P1 C14' C15' 155.7(4) . . . . ?
C20 P1 C14' C15' -96.4(5) . . . . ?
Ni1 P1 C14' C15' 23.9(6) . . . . ?
C8 P1 C14' C19' -29.0(4) . . . . ?
C20 P1 C14' C19' 78.9(4) . . . . ?
Ni1 P1 C14' C19' -160.8(3) . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
P1 C14' C15' C16' 175.4(6) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C17' C18' C19' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?
P1 C14' C19' C18' -175.3(7) . . . . ?
C14' P1 C20 C21 163.4(3) . . . . ?
C8 P1 C20 C21 -88.73(19) . . . . ?
C14 P1 C20 C21 162.4(3) . . . . ?
Ni1 P1 C20 C21 42.9(2) . . . . ?
C14' P1 C20 C25 -13.9(3) . . . . ?
C8 P1 C20 C25 93.94(19) . . . . ?
C14 P1 C20 C25 -14.9(3) . . . . ?
Ni1 P1 C20 C25 -134.39(17) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
P1 C20 C21 C22 -178.5(2) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
P1 C20 C25 C24 177.73(18) . . . . ?
C37 N1 C26 C27 -174.4(2) . . . . ?
Ni1 N1 C26 C27 2.3(3) . . . . ?
N1 C26 C27 C36 12.0(3) . . . . ?
N1 C26 C27 C28 -170.6(2) . . . . ?
C36 C27 C28 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 -177.5(2) . . . . ?
C27 C28 C29 C30 2.7(3) . . . . ?
C28 C29 C30 C35 -2.3(3) . . . . ?
C28 C29 C30 C31 175.6(2) . . . . ?
C35 C30 C31 C32 0.0(3) . . . . ?
C29 C30 C31 C32 -177.9(2) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C30 -2.2(3) . . . . ?
C33 C34 C35 C36 178.4(2) . . . . ?
C31 C30 C35 C34 1.9(3) . . . . ?
C29 C30 C35 C34 179.9(2) . . . . ?
C31 C30 C35 C36 -178.68(19) . . . . ?
C29 C30 C35 C36 -0.7(3) . . . . ?
Ni1 O1 C36 C27 -15.2(3) . . . . ?
Ni1 O1 C36 C35 164.85(14) . . . . ?
C26 C27 C36 O1 -5.4(3) . . . . ?
C28 C27 C36 O1 177.3(2) . . . . ?
C26 C27 C36 C35 174.55(19) . . . . ?
C28 C27 C36 C35 -2.8(3) . . . . ?
C34 C35 C36 O1 2.5(3) . . . . ?
C30 C35 C36 O1 -176.92(18) . . . . ?
C34 C35 C36 C27 -177.4(2) . . . . ?
C30 C35 C36 C27 3.2(3) . . . . ?
C26 N1 C37 C42 -82.9(2) . . . . ?
Ni1 N1 C37 C42 100.3(2) . . . . ?
C26 N1 C37 C38 97.7(2) . . . . ?
Ni1 N1 C37 C38 -79.0(2) . . . . ?
C42 C37 C38 C39 -0.7(3) . . . . ?
N1 C37 C38 C39 178.70(18) . . . . ?
C42 C37 C38 C43 178.76(19) . . . . ?
N1 C37 C38 C43 -1.9(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C43 C38 C39 C40 -179.6(2) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 C37 0.1(3) . . . . ?
C40 C41 C42 C46 178.9(2) . . . . ?
C38 C37 C42 C41 0.7(3) . . . . ?
N1 C37 C42 C41 -178.70(18) . . . . ?
C38 C37 C42 C46 -178.10(19) . . . . ?
N1 C37 C42 C46 2.5(3) . . . . ?
C39 C38 C43 C44 -29.9(3) . . . . ?
C37 C38 C43 C44 150.7(2) . . . . ?
C39 C38 C43 C45 94.0(2) . . . . ?
C37 C38 C43 C45 -85.4(2) . . . . ?
C41 C42 C46 C48 40.5(3) . . . . ?
C37 C42 C46 C48 -140.8(2) . . . . ?
C41 C42 C46 C47 -83.3(3) . . . . ?
C37 C42 C46 C47 95.5(2) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2285806'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-12-04 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         'C45 H40 N Ni O P'
_chemical_formula_sum            'C45 H40 N Ni O P'
_chemical_formula_weight         700.46

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.3181(12)
_cell_length_b                   10.1498(12)
_cell_length_c                   19.648(2)
_cell_angle_alpha                103.844(4)
_cell_angle_beta                 97.992(5)
_cell_angle_gamma                92.327(4)
_cell_volume                     1781.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9605
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      33.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            139985
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.598
_diffrn_reflns_theta_max         35.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14862
_reflns_number_gt                11880
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0401P)²+0.7628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14862
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.37789(2) 0.61532(2) 0.22780(2) 0.01368(4) Uani 1 1 d . . . . .
P1 P 0.43987(3) 0.74624(3) 0.33458(2) 0.01445(5) Uani 1 1 d . . . . .
O1 O 0.21415(9) 0.71671(8) 0.21501(4) 0.01809(15) Uani 1 1 d . . . . .
N1 N 0.32094(10) 0.49036(9) 0.13606(5) 0.01505(16) Uani 1 1 d . . . . .
C1 C 0.54624(12) 0.52287(11) 0.24585(6) 0.01688(19) Uani 1 1 d . . . . .
C2 C 0.54170(14) 0.41164(12) 0.27652(7) 0.0215(2) Uani 1 1 d . . . . .
H2 H 0.453794 0.384853 0.290605 0.026 Uiso 1 1 calc R U . . .
C3 C 0.66410(17) 0.33962(14) 0.28671(7) 0.0285(3) Uani 1 1 d . . . . .
H3 H 0.659013 0.263930 0.307101 0.034 Uiso 1 1 calc R U . . .
C4 C 0.79310(16) 0.37910(15) 0.26692(8) 0.0324(3) Uani 1 1 d . . . . .
H4 H 0.876880 0.330775 0.273921 0.039 Uiso 1 1 calc R U . . .
C5 C 0.79957(15) 0.48981(15) 0.23675(8) 0.0284(3) Uani 1 1 d . . . . .
H5 H 0.888147 0.516383 0.223186 0.034 Uiso 1 1 calc R U . . .
C6 C 0.67742(13) 0.56239(12) 0.22617(7) 0.0209(2) Uani 1 1 d . . . . .
C7 C 0.68915(16) 0.68441(14) 0.19531(8) 0.0280(3) Uani 1 1 d . . . . .
H7A H 0.767915 0.675183 0.166625 0.042 Uiso 1 1 calc R U . . .
H7B H 0.709844 0.767343 0.233850 0.042 Uiso 1 1 calc R U . . .
H7C H 0.597292 0.689898 0.165413 0.042 Uiso 1 1 calc R U . . .
C8 C 0.63082(13) 0.79787(13) 0.37214(6) 0.0203(2) Uani 1 1 d . . . . .
C9 C 0.68759(15) 0.93238(15) 0.38281(7) 0.0284(3) Uani 1 1 d . . . . .
H9 H 0.625037 1.000129 0.374153 0.034 Uiso 1 1 calc R U . . .
C10 C 0.83586(18) 0.9673(2) 0.40614(8) 0.0402(4) Uani 1 1 d . . . . .
H10 H 0.873961 1.058509 0.412967 0.048 Uiso 1 1 calc R U . . .
C11 C 0.92732(16) 0.8694(2) 0.41933(8) 0.0430(4) Uani 1 1 d . . . . .
H11 H 1.028424 0.892984 0.434334 0.052 Uiso 1 1 calc R U . . .
C12 C 0.87147(16) 0.73724(19) 0.41065(8) 0.0379(4) Uani 1 1 d . . . . .
H12 H 0.934205 0.670602 0.420741 0.045 Uiso 1 1 calc R U . . .
C13 C 0.72411(14) 0.70096(15) 0.38727(7) 0.0273(3) Uani 1 1 d . . . . .
H13 H 0.686775 0.609828 0.381570 0.033 Uiso 1 1 calc R U . . .
C14 C 0.36859(13) 0.66716(12) 0.39856(6) 0.0197(2) Uani 1 1 d . . . . .
C15 C 0.23608(15) 0.58903(12) 0.37621(8) 0.0247(2) Uani 1 1 d . . . . .
H15 H 0.189027 0.575316 0.328687 0.030 Uiso 1 1 calc R U . . .
C16 C 0.17263(18) 0.53106(15) 0.42353(10) 0.0358(3) Uani 1 1 d . . . . .
H16 H 0.082788 0.477426 0.408097 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2404(2) 0.5516(2) 0.49289(11) 0.0465(5) Uani 1 1 d . . . . .
H17 H 0.196804 0.512327 0.525068 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3713(2) 0.6291(2) 0.51545(10) 0.0498(5) Uani 1 1 d . . . . .
H18 H 0.417565 0.642763 0.563109 0.060 Uiso 1 1 calc R U . . .
C19 C 0.43589(17) 0.68720(18) 0.46860(8) 0.0344(3) Uani 1 1 d . . . . .
H19 H 0.525844 0.740551 0.484409 0.041 Uiso 1 1 calc R U . . .
C20 C 0.36187(12) 0.91044(11) 0.34882(6) 0.01632(19) Uani 1 1 d . . . . .
C21 C 0.37041(15) 0.98608(12) 0.29838(6) 0.0226(2) Uani 1 1 d . . . . .
H21 H 0.407877 0.947614 0.256054 0.027 Uiso 1 1 calc R U . . .
C22 C 0.32465(18) 1.11650(13) 0.30974(7) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.333510 1.168207 0.275919 0.036 Uiso 1 1 calc R U . . .
C23 C 0.26576(19) 1.17194(13) 0.37054(8) 0.0345(3) Uani 1 1 d . . . . .
H23 H 0.233161 1.261024 0.378013 0.041 Uiso 1 1 calc R U . . .
C24 C 0.25475(18) 1.09731(14) 0.42003(8) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.213248 1.134797 0.461274 0.038 Uiso 1 1 calc R U . . .
C25 C 0.30412(14) 0.96731(12) 0.40988(6) 0.0213(2) Uani 1 1 d . . . . .
H25 H 0.298337 0.917393 0.444732 0.026 Uiso 1 1 calc R U . . .
C26 C 0.23858(12) 0.52355(11) 0.08432(6) 0.01654(19) Uani 1 1 d . . . . .
H26 H 0.228401 0.461253 0.039054 0.020 Uiso 1 1 calc R U . . .
C27 C 0.16227(12) 0.64359(11) 0.08865(6) 0.01639(19) Uani 1 1 d . . . . .
C28 C 0.08738(13) 0.66844(12) 0.02464(6) 0.0207(2) Uani 1 1 d . . . . .
H28 H 0.100653 0.611415 -0.019659 0.025 Uiso 1 1 calc R U . . .
C29 C -0.00213(14) 0.77123(13) 0.02541(7) 0.0224(2) Uani 1 1 d . . . . .
H29 H -0.045954 0.788462 -0.017918 0.027 Uiso 1 1 calc R U . . .
C30 C -0.03015(13) 0.85340(12) 0.09165(7) 0.0201(2) Uani 1 1 d . . . . .
C31 C -0.12973(15) 0.95569(13) 0.09473(8) 0.0261(3) Uani 1 1 d . . . . .
H31 H -0.177680 0.972101 0.051956 0.031 Uiso 1 1 calc R U . . .
C32 C -0.15791(15) 1.03144(13) 0.15868(8) 0.0273(3) Uani 1 1 d . . . . .
H32 H -0.225304 1.099401 0.159756 0.033 Uiso 1 1 calc R U . . .
C33 C -0.08766(14) 1.00907(13) 0.22261(7) 0.0242(2) Uani 1 1 d . . . . .
H33 H -0.108135 1.061571 0.266644 0.029 Uiso 1 1 calc R U . . .
C34 C 0.01082(13) 0.91115(12) 0.22152(7) 0.0200(2) Uani 1 1 d . . . . .
H34 H 0.058642 0.897112 0.264888 0.024 Uiso 1 1 calc R U . . .
C35 C 0.04114(12) 0.83148(11) 0.15634(6) 0.01713(19) Uani 1 1 d . . . . .
C36 C 0.14475(12) 0.72793(11) 0.15520(6) 0.01594(19) Uani 1 1 d . . . . .
C37 C 0.35236(12) 0.34877(11) 0.12224(6) 0.01532(18) Uani 1 1 d . . . . .
C38 C 0.25935(13) 0.26122(11) 0.14483(6) 0.01745(19) Uani 1 1 d . . . . .
C39 C 0.28739(14) 0.12435(12) 0.13440(6) 0.0204(2) Uani 1 1 d . . . . .
H39 H 0.222954 0.063816 0.147999 0.024 Uiso 1 1 calc R U . . .
C40 C 0.40729(15) 0.07437(12) 0.10460(6) 0.0209(2) Uani 1 1 d . . . . .
C41 C 0.49592(14) 0.16324(12) 0.08196(6) 0.0195(2) Uani 1 1 d . . . . .
H41 H 0.577417 0.129867 0.060975 0.023 Uiso 1 1 calc R U . . .
C42 C 0.46947(13) 0.30037(11) 0.08896(6) 0.01673(19) Uani 1 1 d . . . . .
C43 C 0.13218(14) 0.31272(13) 0.18001(7) 0.0244(2) Uani 1 1 d . . . . .
H43A H 0.080326 0.237422 0.191974 0.037 Uiso 1 1 calc R U . . .
H43B H 0.066223 0.350727 0.147581 0.037 Uiso 1 1 calc R U . . .
H43C H 0.167078 0.383587 0.223399 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4406(2) -0.07206(14) 0.09820(8) 0.0337(3) Uani 1 1 d . . . . .
H44A H 0.516455 -0.094097 0.068268 0.051 Uiso 1 1 calc R U . . .
H44B H 0.352541 -0.131824 0.076750 0.051 Uiso 1 1 calc R U . . .
H44C H 0.474556 -0.085301 0.145421 0.051 Uiso 1 1 calc R U . . .
C45 C 0.56653(15) 0.38892(13) 0.05999(7) 0.0233(2) Uani 1 1 d . . . . .
H45A H 0.668425 0.379531 0.077424 0.035 Uiso 1 1 calc R U . . .
H45B H 0.544792 0.484123 0.075675 0.035 Uiso 1 1 calc R U . . .
H45C H 0.549489 0.360696 0.008044 0.035 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 C1 1.8951(11) . ?
Ni1 O1 1.8959(8) . ?
Ni1 N1 1.9299(10) . ?
Ni1 P1 2.1835(4) . ?
P1 C20 1.8210(11) . ?
P1 C14 1.8270(12) . ?
P1 C8 1.8328(12) . ?
O1 C36 1.2926(13) . ?
N1 C26 1.3053(14) . ?
N1 C37 1.4472(14) . ?
C1 C2 1.4030(16) . ?
C1 C6 1.4037(17) . ?
C2 C3 1.3963(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3990(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5101(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.3961(18) . ?
C8 C9 1.4004(19) . ?
C9 C10 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.3909(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.3943(18) . ?
C14 C15 1.3962(18) . ?
C15 C16 1.3952(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.3913(16) . ?
C20 C21 1.3995(16) . ?
C21 C22 1.3838(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3934(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4265(16) . ?
C26 H26 0.9500 . ?
C27 C36 1.4157(16) . ?
C27 C28 1.4334(16) . ?
C28 C29 1.3605(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.4319(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.4165(17) . ?
C30 C35 1.4208(16) . ?
C31 C32 1.373(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.4063(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3783(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.4135(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.4540(16) . ?
C37 C42 1.3957(16) . ?
C37 C38 1.4040(16) . ?
C38 C39 1.3958(16) . ?
C38 C43 1.5034(17) . ?
C39 C40 1.3907(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.3883(17) . ?
C40 C44 1.5101(17) . ?
C41 C42 1.4010(16) . ?
C41 H41 0.9500 . ?
C42 C45 1.5072(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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
C1 Ni1 O1 176.33(4) . . ?
C1 Ni1 N1 91.55(4) . . ?
O1 Ni1 N1 92.08(4) . . ?
C1 Ni1 P1 87.05(3) . . ?
O1 Ni1 P1 89.37(3) . . ?
N1 Ni1 P1 176.44(3) . . ?
C20 P1 C14 103.50(5) . . ?
C20 P1 C8 101.09(6) . . ?
C14 P1 C8 104.90(6) . . ?
C20 P1 Ni1 114.45(4) . . ?
C14 P1 Ni1 109.60(4) . . ?
C8 P1 Ni1 121.45(4) . . ?
C36 O1 Ni1 126.49(8) . . ?
C26 N1 C37 114.95(9) . . ?
C26 N1 Ni1 122.39(8) . . ?
C37 N1 Ni1 122.29(7) . . ?
C2 C1 C6 118.77(11) . . ?
C2 C1 Ni1 121.24(9) . . ?
C6 C1 Ni1 119.95(9) . . ?
C3 C2 C1 121.17(12) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.67(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.85(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.90(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.64(12) . . ?
C5 C6 C7 119.61(12) . . ?
C1 C6 C7 120.74(11) . . ?
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 . . ?
C13 C8 C9 118.83(12) . . ?
C13 C8 P1 119.94(10) . . ?
C9 C8 P1 121.16(10) . . ?
C10 C9 C8 120.22(15) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.20(16) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.89(14) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.53(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.29(14) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C19 C14 C15 119.30(12) . . ?
C19 C14 P1 123.25(11) . . ?
C15 C14 P1 117.36(9) . . ?
C16 C15 C14 120.13(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.07(16) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.14(14) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.29(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.07(16) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 119.02(11) . . ?
C25 C20 P1 122.66(9) . . ?
C21 C20 P1 118.15(9) . . ?
C22 C21 C20 120.47(12) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.10(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.84(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.40(13) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.14(12) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N1 C26 C27 126.80(10) . . ?
N1 C26 H26 116.6 . . ?
C27 C26 H26 116.6 . . ?
C36 C27 C26 120.85(10) . . ?
C36 C27 C28 119.91(10) . . ?
C26 C27 C28 118.76(10) . . ?
C29 C28 C27 121.98(11) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 119.88(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C35 118.52(12) . . ?
C31 C30 C29 121.64(11) . . ?
C35 C30 C29 119.83(11) . . ?
C32 C31 C30 120.92(12) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.42(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.16(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.45(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.53(11) . . ?
C34 C35 C36 120.44(10) . . ?
C30 C35 C36 120.03(11) . . ?
O1 C36 C27 123.66(10) . . ?
O1 C36 C35 118.23(10) . . ?
C27 C36 C35 118.10(10) . . ?
C42 C37 C38 121.05(10) . . ?
C42 C37 N1 122.44(10) . . ?
C38 C37 N1 116.51(10) . . ?
C39 C38 C37 118.69(11) . . ?
C39 C38 C43 120.13(10) . . ?
C37 C38 C43 121.18(10) . . ?
C40 C39 C38 121.65(11) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C41 C40 C39 118.14(11) . . ?
C41 C40 C44 121.23(12) . . ?
C39 C40 C44 120.63(12) . . ?
C40 C41 C42 122.34(11) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 118.02(10) . . ?
C37 C42 C45 122.75(10) . . ?
C41 C42 C45 119.23(11) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 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
N1 Ni1 O1 C36 -27.14(9) . . . . ?
P1 Ni1 O1 C36 156.12(9) . . . . ?
N1 Ni1 C1 C2 -87.29(10) . . . . ?
P1 Ni1 C1 C2 89.43(9) . . . . ?
N1 Ni1 C1 C6 90.46(9) . . . . ?
P1 Ni1 C1 C6 -92.82(9) . . . . ?
C6 C1 C2 C3 -0.84(18) . . . . ?
Ni1 C1 C2 C3 176.94(10) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 -0.32(19) . . . . ?
C4 C5 C6 C7 178.23(13) . . . . ?
C2 C1 C6 C5 0.66(17) . . . . ?
Ni1 C1 C6 C5 -177.14(9) . . . . ?
C2 C1 C6 C7 -177.87(11) . . . . ?
Ni1 C1 C6 C7 4.32(16) . . . . ?
C20 P1 C8 C13 164.99(10) . . . . ?
C14 P1 C8 C13 57.63(11) . . . . ?
Ni1 P1 C8 C13 -67.10(11) . . . . ?
C20 P1 C8 C9 -18.27(12) . . . . ?
C14 P1 C8 C9 -125.63(11) . . . . ?
Ni1 P1 C8 C9 109.64(10) . . . . ?
C13 C8 C9 C10 1.9(2) . . . . ?
P1 C8 C9 C10 -174.86(11) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
P1 C8 C13 C12 175.07(11) . . . . ?
C20 P1 C14 C19 -86.97(12) . . . . ?
C8 P1 C14 C19 18.62(13) . . . . ?
Ni1 P1 C14 C19 150.53(11) . . . . ?
C20 P1 C14 C15 89.54(10) . . . . ?
C8 P1 C14 C15 -164.88(10) . . . . ?
Ni1 P1 C14 C15 -32.97(10) . . . . ?
C19 C14 C15 C16 -0.45(19) . . . . ?
P1 C14 C15 C16 -177.10(10) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
P1 C14 C19 C18 176.74(13) . . . . ?
C14 P1 C20 C25 17.67(11) . . . . ?
C8 P1 C20 C25 -90.79(11) . . . . ?
Ni1 P1 C20 C25 136.89(9) . . . . ?
C14 P1 C20 C21 -167.07(10) . . . . ?
C8 P1 C20 C21 84.47(10) . . . . ?
Ni1 P1 C20 C21 -47.85(10) . . . . ?
C25 C20 C21 C22 1.23(19) . . . . ?
P1 C20 C21 C22 -174.21(11) . . . . ?
C20 C21 C22 C23 -1.9(2) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C21 C20 C25 C24 0.47(19) . . . . ?
P1 C20 C25 C24 175.69(11) . . . . ?
C23 C24 C25 C20 -1.5(2) . . . . ?
C37 N1 C26 C27 163.70(11) . . . . ?
Ni1 N1 C26 C27 -9.51(16) . . . . ?
N1 C26 C27 C36 -13.51(18) . . . . ?
N1 C26 C27 C28 174.44(11) . . . . ?
C36 C27 C28 C29 -0.42(18) . . . . ?
C26 C27 C28 C29 171.71(11) . . . . ?
C27 C28 C29 C30 -3.58(19) . . . . ?
C28 C29 C30 C31 -175.93(12) . . . . ?
C28 C29 C30 C35 3.04(18) . . . . ?
C35 C30 C31 C32 -0.52(19) . . . . ?
C29 C30 C31 C32 178.46(12) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C33 C34 C35 -0.61(19) . . . . ?
C33 C34 C35 C30 0.32(17) . . . . ?
C33 C34 C35 C36 -179.83(11) . . . . ?
C31 C30 C35 C34 0.24(17) . . . . ?
C29 C30 C35 C34 -178.76(11) . . . . ?
C31 C30 C35 C36 -179.61(11) . . . . ?
C29 C30 C35 C36 1.40(17) . . . . ?
Ni1 O1 C36 C27 13.37(15) . . . . ?
Ni1 O1 C36 C35 -167.66(8) . . . . ?
C26 C27 C36 O1 11.78(17) . . . . ?
C28 C27 C36 O1 -176.26(11) . . . . ?
C26 C27 C36 C35 -167.19(10) . . . . ?
C28 C27 C36 C35 4.77(16) . . . . ?
C34 C35 C36 O1 -4.09(16) . . . . ?
C30 C35 C36 O1 175.75(10) . . . . ?
C34 C35 C36 C27 174.93(10) . . . . ?
C30 C35 C36 C27 -5.22(16) . . . . ?
C26 N1 C37 C42 87.47(13) . . . . ?
Ni1 N1 C37 C42 -99.32(11) . . . . ?
C26 N1 C37 C38 -93.21(12) . . . . ?
Ni1 N1 C37 C38 80.00(11) . . . . ?
C42 C37 C38 C39 0.99(17) . . . . ?
N1 C37 C38 C39 -178.33(10) . . . . ?
C42 C37 C38 C43 -179.35(11) . . . . ?
N1 C37 C38 C43 1.33(16) . . . . ?
C37 C38 C39 C40 2.24(17) . . . . ?
C43 C38 C39 C40 -177.43(12) . . . . ?
C38 C39 C40 C41 -3.10(18) . . . . ?
C38 C39 C40 C44 176.04(12) . . . . ?
C39 C40 C41 C42 0.79(18) . . . . ?
C44 C40 C41 C42 -178.34(12) . . . . ?
C38 C37 C42 C41 -3.17(16) . . . . ?
N1 C37 C42 C41 176.12(10) . . . . ?
C38 C37 C42 C45 176.24(11) . . . . ?
N1 C37 C42 C45 -4.47(17) . . . . ?
C40 C41 C42 C37 2.29(17) . . . . ?
C40 C41 C42 C45 -177.15(11) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.068

