# Supplementary Information (SI) 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_L1NiCl2
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pq1
_database_code_depnum_ccdc_archive 'CCDC 2297463'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-07-25 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         ?
_chemical_formula_sum            'C47 H40 Cl2 N2 Ni P2'
_chemical_formula_weight         824.36

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'
Cl Cl 0.1484 0.1585 '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                   15.4431(7)
_cell_length_b                   15.2942(6)
_cell_length_c                   17.7753(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.2620(10)
_cell_angle_gamma                90
_cell_volume                     4068.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    83247
_cell_measurement_theta_min      1.904
_cell_measurement_theta_max      27.087

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   0.6896
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83247
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_full        25.242
_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             8944
_reflns_number_gt                6557
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0365P)²+1.8519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8944
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_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
C1 C -0.96474(16) 0.14434(16) 1.05498(15) 0.0470(6) Uani 1 1 d . . . . .
H01C H -0.938652 0.108078 1.099576 0.056 Uiso 1 1 calc R U . . .
H01D H -1.029042 0.143591 1.048036 0.056 Uiso 1 1 calc R U . . .
C2 C -0.94311(15) 0.10549(15) 0.98482(15) 0.0428(5) Uani 1 1 d . . . . .
C3 C -0.99567(16) 0.08658(18) 0.91335(16) 0.0520(6) Uani 1 1 d . . . . .
H018 H -1.057299 0.093815 0.897733 0.062 Uiso 1 1 calc R U . . .
C4 C -0.94077(16) 0.05409(17) 0.86687(15) 0.0465(6) Uani 1 1 d . . . . .
H00U H -0.959778 0.036525 0.815335 0.056 Uiso 1 1 calc R U . . .
C5 C -0.85457(15) 0.05303(15) 0.91113(13) 0.0382(5) Uani 1 1 d . . . . .
C6 C -0.76928(14) 0.01668(15) 0.89433(13) 0.0374(5) Uani 1 1 d . . . . .
C7 C -0.75221(15) -0.07830(15) 0.92535(14) 0.0404(5) Uani 1 1 d . . . . .
C8 C -0.78528(18) -0.10892(17) 0.98612(16) 0.0520(6) Uani 1 1 d . . . . .
H01G H -0.818554 -0.071620 1.009367 0.062 Uiso 1 1 calc R U . . .
C9 C -0.7698(2) -0.1942(2) 1.01307(19) 0.0680(8) Uani 1 1 d . . . . .
H01W H -0.792735 -0.213397 1.053870 0.082 Uiso 1 1 calc R U . . .
C10 C -0.7206(2) -0.25000(19) 0.9795(2) 0.0706(9) Uani 1 1 d . . . . .
H027 H -0.710657 -0.307308 0.997014 0.085 Uiso 1 1 calc R U . . .
C11 C -0.6865(2) -0.22046(19) 0.9201(2) 0.0687(9) Uani 1 1 d . . . . .
H029 H -0.652715 -0.257850 0.897454 0.082 Uiso 1 1 calc R U . . .
C12 C -0.70174(18) -0.13571(17) 0.89342(18) 0.0554(7) Uani 1 1 d . . . . .
H01F H -0.677627 -0.116778 0.853194 0.067 Uiso 1 1 calc R U . . .
C13 C -0.78014(16) 0.01789(16) 0.80529(14) 0.0428(6) Uani 1 1 d . . . . .
C14 C -0.83712(19) -0.0409(2) 0.75760(16) 0.0619(8) Uani 1 1 d . . . . .
H01Y H -0.869733 -0.080504 0.779300 0.074 Uiso 1 1 calc R U . . .
C15 C -0.8459(2) -0.0412(3) 0.67794(18) 0.0766(10) Uani 1 1 d . . . . .
H02D H -0.885281 -0.080132 0.646867 0.092 Uiso 1 1 calc R U . . .
C16 C -0.7977(2) 0.0148(2) 0.64464(17) 0.0749(9) Uani 1 1 d . . . . .
H02C H -0.802649 0.013015 0.591446 0.090 Uiso 1 1 calc R U . . .
C17 C -0.7418(2) 0.0736(2) 0.69043(16) 0.0676(8) Uani 1 1 d . . . . .
H01S H -0.709460 0.112798 0.668101 0.081 Uiso 1 1 calc R U . . .
C18 C -0.73300(18) 0.07506(18) 0.77031(14) 0.0506(6) Uani 1 1 d . . . . .
H017 H -0.694619 0.115366 0.800660 0.061 Uiso 1 1 calc R U . . .
C19 C -0.68881(15) 0.07139(15) 0.93378(13) 0.0369(5) Uani 1 1 d . . . . .
C20 C -0.60015(16) 0.05047(16) 0.95349(14) 0.0456(6) Uani 1 1 d . . . . .
H00X H -0.576209 -0.004841 0.950503 0.055 Uiso 1 1 calc R U . . .
C21 C -0.55103(15) 0.12738(16) 0.97921(14) 0.0431(6) Uani 1 1 d . . . . .
H00K H -0.489195 0.131464 0.996171 0.052 Uiso 1 1 calc R U . . .
C22 C -0.60970(14) 0.19406(15) 0.97486(12) 0.0355(5) Uani 1 1 d . . . . .
C23 C -0.59520(16) 0.28541(15) 1.00503(13) 0.0388(5) Uani 1 1 d . . . . .
H01A H -0.629093 0.326000 0.967053 0.047 Uiso 1 1 calc R U . . .
H01B H -0.532426 0.300531 1.014668 0.047 Uiso 1 1 calc R U . . .
C24 C -0.54566(16) 0.23193(16) 1.16448(13) 0.0403(5) Uani 1 1 d . . . . .
C25 C -0.54814(17) 0.14096(17) 1.16437(15) 0.0487(6) Uani 1 1 d . . . . .
H01E H -0.594616 0.111470 1.130714 0.058 Uiso 1 1 calc R U . . .
C26 C -0.4807(2) 0.0943(2) 1.21484(17) 0.0604(7) Uani 1 1 d . . . . .
H01M H -0.482078 0.033525 1.214399 0.073 Uiso 1 1 calc R U . . .
C27 C -0.4122(2) 0.1373(2) 1.26531(17) 0.0687(9) Uani 1 1 d . . . . .
H01V H -0.367879 0.105688 1.299369 0.082 Uiso 1 1 calc R U . . .
C28 C -0.4095(2) 0.2272(2) 1.26528(17) 0.0684(9) Uani 1 1 d . . . . .
H023 H -0.363151 0.256250 1.299398 0.082 Uiso 1 1 calc R U . . .
C29 C -0.47506(18) 0.27441(19) 1.21510(15) 0.0548(7) Uani 1 1 d . . . . .
H01L H -0.472109 0.335144 1.215037 0.066 Uiso 1 1 calc R U . . .
C30 C -0.61840(16) 0.40592(16) 1.12840(14) 0.0457(6) Uani 1 1 d . . . . .
C31 C -0.5910(2) 0.47218(18) 1.0875(2) 0.0652(8) Uani 1 1 d . . . . .
H01R H -0.572919 0.459902 1.042428 0.078 Uiso 1 1 calc R U . . .
C32 C -0.5906(2) 0.5585(2) 1.1142(3) 0.0899(12) Uani 1 1 d . . . . .
H02A H -0.572413 0.603662 1.086542 0.108 Uiso 1 1 calc R U . . .
C33 C -0.6170(3) 0.5768(3) 1.1812(3) 0.0986(15) Uani 1 1 d . . . . .
H02E H -0.616922 0.634130 1.198543 0.118 Uiso 1 1 calc R U . . .
C34 C -0.6429(2) 0.5109(3) 1.2215(2) 0.0878(12) Uani 1 1 d . . . . .
H02M H -0.660124 0.523442 1.266944 0.105 Uiso 1 1 calc R U . . .
C35 C -0.6441(2) 0.4258(2) 1.19653(17) 0.0644(8) Uani 1 1 d . . . . .
H01U H -0.662129 0.381317 1.224980 0.077 Uiso 1 1 calc R U . . .
C36 C -0.9471(2) 0.2812(2) 1.16886(16) 0.0626(8) Uani 1 1 d . . . . .
C37 C -0.8901(3) 0.3340(3) 1.2193(2) 0.1050(15) Uani 1 1 d . . . . .
H02R H -0.839574 0.355981 1.206330 0.126 Uiso 1 1 calc R U . . .
C38 C -0.9072(4) 0.3556(4) 1.2911(3) 0.160(3) Uani 1 1 d . . . . .
H02Y H -0.868162 0.391437 1.325992 0.191 Uiso 1 1 calc R U . . .
C39 C -0.9818(6) 0.3233(5) 1.3086(3) 0.155(3) Uani 1 1 d . . . . .
H02W H -0.993124 0.336830 1.356284 0.186 Uiso 1 1 calc R U . . .
C40 C -1.0402(4) 0.2716(3) 1.2581(3) 0.133(2) Uani 1 1 d . . . . .
H030 H -1.091331 0.251034 1.270982 0.160 Uiso 1 1 calc R U . . .
C41 C -1.0236(3) 0.2496(2) 1.1880(2) 0.0871(12) Uani 1 1 d . . . . .
H02J H -1.063257 0.213866 1.153461 0.104 Uiso 1 1 calc R U . . .
C42 C -1.00570(16) 0.32416(17) 1.00806(15) 0.0472(6) Uani 1 1 d . . . . .
C43 C -1.0518(2) 0.3904(2) 1.0348(2) 0.0715(9) Uani 1 1 d . . . . .
H02H H -1.039917 0.403111 1.087536 0.086 Uiso 1 1 calc R U . . .
C44 C -1.1159(3) 0.4376(3) 0.9816(3) 0.1044(15) Uani 1 1 d . . . . .
H02U H -1.147724 0.481537 0.999150 0.125 Uiso 1 1 calc R U . . .
C45 C -1.1328(2) 0.4204(3) 0.9044(3) 0.1065(16) Uani 1 1 d . . . . .
H02P H -1.175989 0.452626 0.869761 0.128 Uiso 1 1 calc R U . . .
C46 C -1.0870(2) 0.3561(3) 0.8771(2) 0.0881(12) Uani 1 1 d . . . . .
H02K H -1.099080 0.344187 0.824253 0.106 Uiso 1 1 calc R U . . .
C47 C -1.02256(19) 0.3091(2) 0.92910(17) 0.0629(8) Uani 1 1 d . . . . .
H01X H -0.989927 0.266660 0.910656 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl -0.75674(5) 0.16963(5) 1.17199(4) 0.0646(2) Uani 1 1 d . . . . .
Cl2 Cl -0.80162(4) 0.34489(4) 0.97697(4) 0.05063(16) Uani 1 1 d . . . . .
N1 N -0.85696(13) 0.08472(13) 0.98283(12) 0.0391(4) Uani 1 1 d . . . . .
N2 N -0.69373(13) 0.16000(13) 0.94631(11) 0.0361(4) Uani 1 1 d . . . . .
Ni1 Ni -0.77831(2) 0.26554(2) 1.08034(2) 0.03575(9) Uani 1 1 d . . . . .
P1 P -0.92446(4) 0.25714(4) 1.07553(4) 0.04011(15) Uani 1 1 d . . . . .
P2 P -0.63203(4) 0.29265(4) 1.09596(3) 0.03543(14) Uani 1 1 d . . . . .
H1 H -0.8165(16) 0.0912(15) 1.0187(14) 0.034(7) Uiso 1 1 d . . . . .
H2 H -0.7386(15) 0.1862(15) 0.9393(13) 0.029(6) Uiso 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
C1 C2 1.492(3) . ?
C1 P1 1.840(3) . ?
C1 H01C 0.9700 . ?
C1 H01D 0.9700 . ?
C2 C3 1.360(4) . ?
C2 N1 1.377(3) . ?
C3 C4 1.412(4) . ?
C3 H018 0.9300 . ?
C4 C5 1.369(3) . ?
C4 H00U 0.9300 . ?
C5 N1 1.373(3) . ?
C5 C6 1.525(3) . ?
C6 C19 1.519(3) . ?
C6 C13 1.550(3) . ?
C6 C7 1.553(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.389(4) . ?
C8 H01G 0.9300 . ?
C9 C10 1.372(4) . ?
C9 H01W 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H027 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H029 0.9300 . ?
C12 H01F 0.9300 . ?
C13 C18 1.380(4) . ?
C13 C14 1.391(3) . ?
C14 C15 1.389(4) . ?
C14 H01Y 0.9300 . ?
C15 C16 1.362(5) . ?
C15 H02D 0.9300 . ?
C16 C17 1.367(4) . ?
C16 H02C 0.9300 . ?
C17 C18 1.393(4) . ?
C17 H01S 0.9300 . ?
C18 H017 0.9300 . ?
C19 C20 1.365(3) . ?
C19 N2 1.379(3) . ?
C20 C21 1.413(3) . ?
C20 H00X 0.9300 . ?
C21 C22 1.354(3) . ?
C21 H00K 0.9300 . ?
C22 N2 1.374(3) . ?
C22 C23 1.493(3) . ?
C23 P2 1.844(2) . ?
C23 H01A 0.9700 . ?
C23 H01B 0.9700 . ?
C24 C29 1.392(3) . ?
C24 C25 1.392(3) . ?
C24 P2 1.823(2) . ?
C25 C26 1.392(4) . ?
C25 H01E 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H01M 0.9300 . ?
C27 C28 1.375(4) . ?
C27 H01V 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H023 0.9300 . ?
C29 H01L 0.9300 . ?
C30 C31 1.374(4) . ?
C30 C35 1.398(4) . ?
C30 P2 1.822(2) . ?
C31 C32 1.402(4) . ?
C31 H01R 0.9300 . ?
C32 C33 1.379(6) . ?
C32 H02A 0.9300 . ?
C33 C34 1.354(6) . ?
C33 H02E 0.9300 . ?
C34 C35 1.374(4) . ?
C34 H02M 0.9300 . ?
C35 H01U 0.9300 . ?
C36 C37 1.357(5) . ?
C36 C41 1.395(5) . ?
C36 P1 1.816(3) . ?
C37 C38 1.404(6) . ?
C37 H02R 0.9300 . ?
C38 C39 1.358(9) . ?
C38 H02Y 0.9300 . ?
C39 C40 1.358(9) . ?
C39 H02W 0.9300 . ?
C40 C41 1.374(5) . ?
C40 H030 0.9300 . ?
C41 H02J 0.9300 . ?
C42 C47 1.382(4) . ?
C42 C43 1.388(4) . ?
C42 P1 1.823(2) . ?
C43 C44 1.391(5) . ?
C43 H02H 0.9300 . ?
C44 C45 1.357(6) . ?
C44 H02U 0.9300 . ?
C45 C46 1.369(6) . ?
C45 H02P 0.9300 . ?
C46 C47 1.381(4) . ?
C46 H02K 0.9300 . ?
C47 H01X 0.9300 . ?
Cl1 Ni1 2.1563(7) . ?
Cl2 Ni1 2.1569(6) . ?
N1 H1 0.78(2) . ?
N2 H2 0.78(2) . ?
Ni1 P1 2.2411(7) . ?
Ni1 P2 2.2457(7) . ?

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
C2 C1 P1 113.89(17) . . ?
C2 C1 H01C 108.8 . . ?
P1 C1 H01C 108.8 . . ?
C2 C1 H01D 108.8 . . ?
P1 C1 H01D 108.8 . . ?
H01C C1 H01D 107.7 . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 C1 131.4(2) . . ?
N1 C2 C1 122.0(2) . . ?
C2 C3 C4 108.4(2) . . ?
C2 C3 H018 125.8 . . ?
C4 C3 H018 125.8 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 H00U 126.1 . . ?
C3 C4 H00U 126.1 . . ?
C4 C5 N1 106.5(2) . . ?
C4 C5 C6 131.0(2) . . ?
N1 C5 C6 122.18(19) . . ?
C19 C6 C5 110.89(18) . . ?
C19 C6 C13 109.58(18) . . ?
C5 C6 C13 108.30(18) . . ?
C19 C6 C7 107.66(18) . . ?
C5 C6 C7 110.53(18) . . ?
C13 C6 C7 109.87(19) . . ?
C12 C7 C8 117.3(2) . . ?
C12 C7 C6 120.7(2) . . ?
C8 C7 C6 122.0(2) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H01G 119.3 . . ?
C9 C8 H01G 119.3 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H01W 120.0 . . ?
C8 C9 H01W 120.0 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H027 120.4 . . ?
C9 C10 H027 120.4 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H029 119.7 . . ?
C12 C11 H029 119.7 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H01F 119.3 . . ?
C7 C12 H01F 119.3 . . ?
C18 C13 C14 117.4(2) . . ?
C18 C13 C6 122.1(2) . . ?
C14 C13 C6 120.5(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H01Y 119.6 . . ?
C13 C14 H01Y 119.6 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H02D 119.5 . . ?
C14 C15 H02D 119.5 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H02C 120.4 . . ?
C17 C16 H02C 120.4 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H01S 119.8 . . ?
C18 C17 H01S 119.8 . . ?
C13 C18 C17 121.3(3) . . ?
C13 C18 H017 119.4 . . ?
C17 C18 H017 119.4 . . ?
C20 C19 N2 106.3(2) . . ?
C20 C19 C6 130.1(2) . . ?
N2 C19 C6 123.0(2) . . ?
C19 C20 C21 108.2(2) . . ?
C19 C20 H00X 125.9 . . ?
C21 C20 H00X 125.9 . . ?
C22 C21 C20 108.1(2) . . ?
C22 C21 H00K 126.0 . . ?
C20 C21 H00K 126.0 . . ?
C21 C22 N2 107.1(2) . . ?
C21 C22 C23 130.2(2) . . ?
N2 C22 C23 122.1(2) . . ?
C22 C23 P2 108.64(15) . . ?
C22 C23 H01A 110.0 . . ?
P2 C23 H01A 110.0 . . ?
C22 C23 H01B 110.0 . . ?
P2 C23 H01B 110.0 . . ?
H01A C23 H01B 108.3 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 P2 121.44(19) . . ?
C25 C24 P2 119.53(19) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H01E 120.1 . . ?
C24 C25 H01E 120.1 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H01M 119.7 . . ?
C25 C26 H01M 119.7 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H01V 120.1 . . ?
C28 C27 H01V 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H023 119.8 . . ?
C29 C28 H023 119.8 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H01L 119.8 . . ?
C24 C29 H01L 119.8 . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 P2 124.1(2) . . ?
C35 C30 P2 116.5(2) . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H01R 120.3 . . ?
C32 C31 H01R 120.3 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H02A 119.8 . . ?
C31 C32 H02A 119.8 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H02E 120.1 . . ?
C32 C33 H02E 120.1 . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H02M 119.5 . . ?
C35 C34 H02M 119.5 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 H01U 119.9 . . ?
C30 C35 H01U 119.9 . . ?
C37 C36 C41 119.7(3) . . ?
C37 C36 P1 119.1(3) . . ?
C41 C36 P1 121.2(3) . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H02R 119.9 . . ?
C38 C37 H02R 119.9 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H02Y 120.6 . . ?
C37 C38 H02Y 120.6 . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 H02W 119.3 . . ?
C40 C39 H02W 119.3 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H030 120.0 . . ?
C41 C40 H030 120.0 . . ?
C40 C41 C36 119.6(5) . . ?
C40 C41 H02J 120.2 . . ?
C36 C41 H02J 120.2 . . ?
C47 C42 C43 119.0(3) . . ?
C47 C42 P1 120.1(2) . . ?
C43 C42 P1 120.9(2) . . ?
C42 C43 C44 119.0(4) . . ?
C42 C43 H02H 120.5 . . ?
C44 C43 H02H 120.5 . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H02U 119.5 . . ?
C43 C44 H02U 119.5 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H02P 119.7 . . ?
C46 C45 H02P 119.7 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H02K 120.4 . . ?
C47 C46 H02K 120.4 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H01X 119.4 . . ?
C42 C47 H01X 119.4 . . ?
C5 N1 C2 110.6(2) . . ?
C5 N1 H1 127.1(17) . . ?
C2 N1 H1 122.3(17) . . ?
C22 N2 C19 110.35(19) . . ?
C22 N2 H2 125.6(17) . . ?
C19 N2 H2 124.0(17) . . ?
Cl1 Ni1 Cl2 171.36(3) . . ?
Cl1 Ni1 P1 87.51(3) . . ?
Cl2 Ni1 P1 92.56(3) . . ?
Cl1 Ni1 P2 93.94(3) . . ?
Cl2 Ni1 P2 87.32(3) . . ?
P1 Ni1 P2 171.19(3) . . ?
C36 P1 C42 103.35(12) . . ?
C36 P1 C1 103.89(14) . . ?
C42 P1 C1 104.62(12) . . ?
C36 P1 Ni1 111.85(11) . . ?
C42 P1 Ni1 121.09(8) . . ?
C1 P1 Ni1 110.46(8) . . ?
C30 P2 C24 105.34(11) . . ?
C30 P2 C23 107.34(12) . . ?
C24 P2 C23 102.83(11) . . ?
C30 P2 Ni1 104.42(8) . . ?
C24 P2 Ni1 122.45(8) . . ?
C23 P2 Ni1 113.48(8) . . ?

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
P1 C1 C2 C3 -108.0(3) . . . . ?
P1 C1 C2 N1 69.2(3) . . . . ?
N1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 177.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C3 C4 C5 C6 173.3(2) . . . . ?
C4 C5 C6 C19 147.4(3) . . . . ?
N1 C5 C6 C19 -39.9(3) . . . . ?
C4 C5 C6 C13 27.1(3) . . . . ?
N1 C5 C6 C13 -160.1(2) . . . . ?
C4 C5 C6 C7 -93.3(3) . . . . ?
N1 C5 C6 C7 79.5(3) . . . . ?
C19 C6 C7 C12 -83.3(3) . . . . ?
C5 C6 C7 C12 155.4(2) . . . . ?
C13 C6 C7 C12 36.0(3) . . . . ?
C19 C6 C7 C8 95.9(3) . . . . ?
C5 C6 C7 C8 -25.4(3) . . . . ?
C13 C6 C7 C8 -144.9(2) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 179.7(2) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C8 C7 C12 C11 1.2(4) . . . . ?
C6 C7 C12 C11 -179.6(2) . . . . ?
C19 C6 C13 C18 -11.7(3) . . . . ?
C5 C6 C13 C18 109.4(3) . . . . ?
C7 C6 C13 C18 -129.8(2) . . . . ?
C19 C6 C13 C14 166.8(2) . . . . ?
C5 C6 C13 C14 -72.1(3) . . . . ?
C7 C6 C13 C14 48.7(3) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C6 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C6 C13 C18 C17 178.2(2) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C5 C6 C19 C20 158.6(2) . . . . ?
C13 C6 C19 C20 -81.9(3) . . . . ?
C7 C6 C19 C20 37.6(3) . . . . ?
C5 C6 C19 N2 -31.4(3) . . . . ?
C13 C6 C19 N2 88.1(2) . . . . ?
C7 C6 C19 N2 -152.4(2) . . . . ?
N2 C19 C20 C21 0.8(3) . . . . ?
C6 C19 C20 C21 172.1(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 N2 -0.6(3) . . . . ?
C20 C21 C22 C23 170.2(2) . . . . ?
C21 C22 C23 P2 -100.8(3) . . . . ?
N2 C22 C23 P2 68.8(2) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
P2 C24 C25 C26 177.92(19) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C25 C24 C29 C28 -1.2(4) . . . . ?
P2 C24 C29 C28 -178.7(2) . . . . ?
C35 C30 C31 C32 -0.9(4) . . . . ?
P2 C30 C31 C32 174.2(2) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
P2 C30 C35 C34 -174.7(2) . . . . ?
C41 C36 C37 C38 1.1(6) . . . . ?
P1 C36 C37 C38 178.3(4) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C36 -0.5(6) . . . . ?
C37 C36 C41 C40 -0.6(5) . . . . ?
P1 C36 C41 C40 -177.8(3) . . . . ?
C47 C42 C43 C44 2.4(5) . . . . ?
P1 C42 C43 C44 -177.3(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C46 C47 C42 2.0(5) . . . . ?
C43 C42 C47 C46 -3.0(5) . . . . ?
P1 C42 C47 C46 176.7(3) . . . . ?
C4 C5 N1 C2 0.2(3) . . . . ?
C6 C5 N1 C2 -174.1(2) . . . . ?
C3 C2 N1 C5 0.0(3) . . . . ?
C1 C2 N1 C5 -177.8(2) . . . . ?
C21 C22 N2 C19 1.1(3) . . . . ?
C23 C22 N2 C19 -170.61(19) . . . . ?
C20 C19 N2 C22 -1.1(3) . . . . ?
C6 C19 N2 C22 -173.2(2) . . . . ?
C37 C36 P1 C42 -104.8(3) . . . . ?
C41 C36 P1 C42 72.4(3) . . . . ?
C37 C36 P1 C1 146.2(3) . . . . ?
C41 C36 P1 C1 -36.6(3) . . . . ?
C37 C36 P1 Ni1 27.0(3) . . . . ?
C41 C36 P1 Ni1 -155.8(2) . . . . ?
C47 C42 P1 C36 -165.6(2) . . . . ?
C43 C42 P1 C36 14.0(3) . . . . ?
C47 C42 P1 C1 -57.2(2) . . . . ?
C43 C42 P1 C1 122.5(2) . . . . ?
C47 C42 P1 Ni1 68.2(2) . . . . ?
C43 C42 P1 Ni1 -112.1(2) . . . . ?
C2 C1 P1 C36 -172.92(19) . . . . ?
C2 C1 P1 C42 79.0(2) . . . . ?
C2 C1 P1 Ni1 -52.8(2) . . . . ?
C31 C30 P2 C24 112.9(2) . . . . ?
C35 C30 P2 C24 -71.9(2) . . . . ?
C31 C30 P2 C23 3.9(3) . . . . ?
C35 C30 P2 C23 179.04(19) . . . . ?
C31 C30 P2 Ni1 -116.9(2) . . . . ?
C35 C30 P2 Ni1 58.3(2) . . . . ?
C29 C24 P2 C30 -14.2(2) . . . . ?
C25 C24 P2 C30 168.3(2) . . . . ?
C29 C24 P2 C23 98.1(2) . . . . ?
C25 C24 P2 C23 -79.4(2) . . . . ?
C29 C24 P2 Ni1 -132.91(19) . . . . ?
C25 C24 P2 Ni1 49.6(2) . . . . ?
C22 C23 P2 C30 -177.31(15) . . . . ?
C22 C23 P2 C24 71.88(18) . . . . ?
C22 C23 P2 Ni1 -62.46(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.78(2) 2.91(2) 3.581(2) 145(2) . yes
N2 H2 Cl2 0.78(2) 2.76(2) 3.394(2) 140(2) . yes
C23 H01A Cl2 0.97 2.73 3.233(2) 113.0 . yes
N1 H1 Cl1 0.78(2) 2.91(2) 3.581(2) 145(2) . yes
N2 H2 Cl2 0.78(2) 2.76(2) 3.394(2) 140(2) . yes

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_morpholiniumcation
_database_code_depnum_ccdc_archive 'CCDC 2349043'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-25 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         ?
_chemical_formula_sum            'C16 H40 Cl6 Cu2 N4 O4'
_chemical_formula_weight         692.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   9.5628(3)
_cell_length_b                   17.6110(6)
_cell_length_c                   8.4952(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1890(10)
_cell_angle_gamma                90
_cell_volume                     1419.43(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    42590
_cell_measurement_theta_min      2.147
_cell_measurement_theta_max      33.221

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.5818
_exptl_transmission_factor_max   0.7465
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    2.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42590
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         33.221
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5431
_reflns_number_gt                4366
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    shelxt
_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)+(0.0391P)²+0.3092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5431
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Cu1 Cu 0.33642(2) 0.48503(2) 0.39917(3) 0.02834(7) Uani 1 1 d . . . . .
Cl1 Cl 0.53695(4) 0.42263(2) 0.36174(4) 0.02322(8) Uani 1 1 d . . . . .
Cl2 Cl 0.21490(4) 0.57099(2) 0.23723(4) 0.02416(8) Uani 1 1 d . . . . .
Cl3 Cl 0.18988(4) 0.41924(2) 0.55128(4) 0.01923(7) Uani 1 1 d . . . . .
N2 N -0.11937(14) 0.40272(7) 0.37421(14) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.47488(13) 0.12869(7) 0.26149(14) 0.0202(2) Uani 1 1 d . . . . .
O2 O -0.04151(14) 0.29516(7) 0.15244(13) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.32098(14) 0.19874(7) 0.48710(13) 0.0328(3) Uani 1 1 d . . . . .
C1 C 0.31340(18) 0.11888(10) 0.46435(18) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.231718 0.106608 0.384929 0.034 Uiso 1 1 calc R U . . .
H1B H 0.298698 0.093954 0.565433 0.034 Uiso 1 1 calc R U . . .
C6 C -0.10117(17) 0.42563(8) 0.20867(17) 0.0227(3) Uani 1 1 d . . . . .
H6A H -0.065699 0.478430 0.207963 0.027 Uiso 1 1 calc R U . . .
H6B H -0.193002 0.423378 0.140591 0.027 Uiso 1 1 calc R U . . .
C3 C 0.47573(17) 0.21261(9) 0.28495(19) 0.0263(3) Uani 1 1 d . . . . .
H3A H 0.486671 0.238455 0.183722 0.032 Uiso 1 1 calc R U . . .
H3B H 0.556125 0.227209 0.364121 0.032 Uiso 1 1 calc R U . . .
C5 C 0.00271(18) 0.37228(9) 0.14498(17) 0.0262(3) Uani 1 1 d . . . . .
H5A H 0.011581 0.385729 0.033508 0.031 Uiso 1 1 calc R U . . .
H5B H 0.096505 0.378301 0.207706 0.031 Uiso 1 1 calc R U . . .
C7 C -0.15715(16) 0.32085(9) 0.38385(18) 0.0229(3) Uani 1 1 d . . . . .
H7A H -0.251782 0.311905 0.325055 0.027 Uiso 1 1 calc R U . . .
H7B H -0.159731 0.306295 0.496013 0.027 Uiso 1 1 calc R U . . .
C2 C 0.44646(17) 0.08833(9) 0.40840(18) 0.0246(3) Uani 1 1 d . . . . .
H2A H 0.526899 0.095498 0.492453 0.029 Uiso 1 1 calc R U . . .
H2B H 0.435831 0.033260 0.386685 0.029 Uiso 1 1 calc R U . . .
C4 C 0.33948(19) 0.23664(9) 0.3417(2) 0.0299(3) Uani 1 1 d . . . . .
H4A H 0.340136 0.292260 0.358667 0.036 Uiso 1 1 calc R U . . .
H4B H 0.259714 0.224228 0.259915 0.036 Uiso 1 1 calc R U . . .
C8 C -0.04942(19) 0.27339(9) 0.31350(18) 0.0264(3) Uani 1 1 d . . . . .
H8A H 0.044002 0.280049 0.376699 0.032 Uiso 1 1 calc R U . . .
H8B H -0.075549 0.219091 0.317410 0.032 Uiso 1 1 calc R U . . .
H3 H -0.041(2) 0.4106(11) 0.436(2) 0.028(5) Uiso 1 1 d . . . . .
H1 H 0.558(2) 0.1109(11) 0.239(2) 0.027(5) Uiso 1 1 d . . . . .
H2 H 0.410(2) 0.1142(12) 0.185(2) 0.031(5) Uiso 1 1 d . . . . .
H4 H -0.184(2) 0.4307(12) 0.408(2) 0.027(5) Uiso 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
Cu1 Cl2 2.2660(4) . ?
Cu1 Cl1 2.2670(4) . ?
Cu1 Cl3 2.3300(4) . ?
Cu1 Cl1 2.7605(4) 3_666 ?
N2 C7 1.491(2) . ?
N2 C6 1.4940(19) . ?
N2 H3 0.87(2) . ?
N2 H4 0.87(2) . ?
N1 C2 1.4906(19) . ?
N1 C3 1.491(2) . ?
N1 H1 0.90(2) . ?
N1 H2 0.88(2) . ?
O2 C5 1.426(2) . ?
O2 C8 1.4320(19) . ?
O1 C1 1.420(2) . ?
O1 C4 1.434(2) . ?
C1 C2 1.512(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 C5 1.516(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 C4 1.506(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.507(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 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
Cl2 Cu1 Cl1 128.117(16) . . ?
Cl2 Cu1 Cl3 111.753(15) . . ?
Cl1 Cu1 Cl3 114.503(15) . . ?
Cl2 Cu1 Cl1 101.393(15) . 3_666 ?
Cl1 Cu1 Cl1 95.042(13) . 3_666 ?
Cl3 Cu1 Cl1 97.109(14) . 3_666 ?
Cu1 Cl1 Cu1 84.957(13) . 3_666 ?
C7 N2 C6 111.74(11) . . ?
C7 N2 H3 108.5(13) . . ?
C6 N2 H3 109.4(13) . . ?
C7 N2 H4 110.1(14) . . ?
C6 N2 H4 109.4(13) . . ?
H3 N2 H4 107.5(17) . . ?
C2 N1 C3 111.06(12) . . ?
C2 N1 H1 105.8(12) . . ?
C3 N1 H1 112.6(13) . . ?
C2 N1 H2 107.3(13) . . ?
C3 N1 H2 112.3(14) . . ?
H1 N1 H2 107.4(18) . . ?
C5 O2 C8 110.42(11) . . ?
C1 O1 C4 110.69(12) . . ?
O1 C1 C2 111.38(14) . . ?
O1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C6 C5 109.11(12) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C3 C4 109.32(13) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
O2 C5 C6 111.30(13) . . ?
O2 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
O2 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C7 C8 109.40(12) . . ?
N2 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N1 C2 C1 110.02(12) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C4 C3 110.50(13) . . ?
O1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C8 C7 110.54(12) . . ?
O2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 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
C4 O1 C1 C2 60.17(17) . . . . ?
C7 N2 C6 C5 -53.10(16) . . . . ?
C2 N1 C3 C4 -54.69(16) . . . . ?
C8 O2 C5 C6 -61.46(17) . . . . ?
N2 C6 C5 O2 56.33(16) . . . . ?
C6 N2 C7 C8 54.20(16) . . . . ?
C3 N1 C2 C1 53.05(17) . . . . ?
O1 C1 C2 N1 -55.57(17) . . . . ?
C1 O1 C4 C3 -61.79(18) . . . . ?
N1 C3 C4 O1 58.55(17) . . . . ?
C5 O2 C8 C7 62.02(17) . . . . ?
N2 C7 C8 O2 -57.85(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H3 Cl3 0.87(2) 2.31(2) 3.1591(13) 166.5(18) . yes
N1 H2 Cl3 0.88(2) 2.34(2) 3.1798(13) 160.1(18) 4_565 yes
N2 H4 Cl1 0.87(2) 2.65(2) 3.2937(13) 131.6(17) 1_455 yes
N1 H1 Cl2 0.90(2) 2.27(2) 3.1345(13) 162.4(17) 2_645 yes
N2 H4 Cl3 0.87(2) 2.67(2) 3.2853(13) 129.4(17) 3_566 yes

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_PNNPNi(Ph)
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pr2
_database_code_depnum_ccdc_archive 'CCDC 2297464'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-07-25 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         ?
_chemical_formula_sum            'C53 H44 N2 Ni P2'
_chemical_formula_weight         829.55

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'

_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                   12.2996(13)
_cell_length_b                   13.4141(14)
_cell_length_c                   14.7999(17)
_cell_angle_alpha                107.311(7)
_cell_angle_beta                 108.334(7)
_cell_angle_gamma                99.319(7)
_cell_volume                     2123.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16798
_cell_measurement_theta_min      2.785
_cell_measurement_theta_max      25.000

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   0.5521
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16798
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7436
_reflns_number_gt                3579
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0410P)²] 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         7436
_refine_ls_number_parameters     578
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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
C1 C 0.0323(5) -0.0579(4) 0.3695(4) 0.0526(15) Uani 1 1 d . . . . .
H1A H -0.042566 -0.059160 0.378598 0.063 Uiso 1 1 calc R U . . .
H1B H 0.033242 -0.132018 0.337322 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1366(5) 0.0000(5) 0.4697(4) 0.0470(15) Uani 1 1 d . . . . .
C3 C 0.1977(5) -0.0303(5) 0.5464(4) 0.0538(16) Uani 1 1 d . . . . .
H3 H 0.182879 -0.099370 0.549009 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2876(5) 0.0633(5) 0.6207(4) 0.0516(16) Uani 1 1 d . . . . .
H4 H 0.342962 0.067144 0.682209 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2799(5) 0.1482(5) 0.5874(4) 0.0456(15) Uani 1 1 d . . . . .
C6 C 0.3646(4) 0.2609(4) 0.6273(4) 0.0422(14) Uani 1 1 d . . . . .
C7 C 0.4338(5) 0.2988(5) 0.7443(4) 0.0506(15) Uani 1 1 d . . . . .
C8 C 0.3693(6) 0.2992(5) 0.8061(5) 0.0653(18) Uani 1 1 d . . . . .
H8 H 0.286899 0.269388 0.775723 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4244(7) 0.3427(6) 0.9111(6) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.378483 0.342859 0.950508 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5446(8) 0.3855(6) 0.9585(5) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.581316 0.414293 1.029640 0.110 Uiso 1 1 calc R U . . .
C11 C 0.6109(7) 0.3854(6) 0.8997(6) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.693393 0.414074 0.931272 0.111 Uiso 1 1 calc R U . . .
C12 C 0.5564(6) 0.3429(5) 0.7927(5) 0.0692(19) Uani 1 1 d . . . . .
H12 H 0.602701 0.344146 0.753822 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4529(5) 0.2545(5) 0.5704(4) 0.0501(15) Uani 1 1 d . . . . .
C14 C 0.5099(5) 0.1727(5) 0.5639(4) 0.0635(18) Uani 1 1 d . . . . .
H14 H 0.495345 0.122084 0.593156 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5882(6) 0.1665(6) 0.5141(5) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.626295 0.111765 0.510372 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6099(6) 0.2403(8) 0.4702(6) 0.092(3) Uani 1 1 d . . . . .
H16 H 0.662637 0.235843 0.436810 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5538(6) 0.3204(7) 0.4760(5) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.567758 0.370268 0.445879 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4760(5) 0.3277(5) 0.5264(5) 0.0676(18) Uani 1 1 d . . . . .
H18 H 0.438912 0.383097 0.530508 0.081 Uiso 1 1 calc R U . . .
C19 C 0.2996(5) 0.3450(5) 0.6115(4) 0.0450(14) Uani 1 1 d . . . . .
C20 C 0.3297(5) 0.4533(5) 0.6687(4) 0.0569(16) Uani 1 1 d . . . . .
H20 H 0.390173 0.489856 0.733441 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2527(5) 0.4998(5) 0.6121(5) 0.0588(17) Uani 1 1 d . . . . .
H21 H 0.252687 0.572431 0.632090 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1794(5) 0.4185(5) 0.5237(4) 0.0496(15) Uani 1 1 d . . . . .
C23 C 0.0792(5) 0.4124(5) 0.4313(4) 0.0632(18) Uani 1 1 d . . . . .
H23A H 0.100088 0.473878 0.412196 0.076 Uiso 1 1 calc R U . . .
H23B H 0.007683 0.413996 0.445696 0.076 Uiso 1 1 calc R U . . .
C24 C -0.1024(5) 0.2537(5) 0.2491(5) 0.0616(18) Uani 1 1 d . . . . .
C25 C -0.1841(6) 0.1856(6) 0.2654(5) 0.078(2) Uani 1 1 d . . . . .
H25 H -0.157534 0.150577 0.310076 0.093 Uiso 1 1 calc R U . . .
C26 C -0.3070(7) 0.1682(7) 0.2156(7) 0.105(3) Uani 1 1 d . . . . .
H26 H -0.361681 0.122434 0.227459 0.126 Uiso 1 1 calc R U . . .
C27 C -0.3451(8) 0.2187(9) 0.1501(8) 0.125(4) Uani 1 1 d . . . . .
H27 H -0.426592 0.206375 0.115916 0.151 Uiso 1 1 calc R U . . .
C28 C -0.2658(9) 0.2874(9) 0.1334(7) 0.130(4) Uani 1 1 d . . . . .
H28 H -0.293402 0.321968 0.088464 0.156 Uiso 1 1 calc R U . . .
C29 C -0.1443(7) 0.3058(6) 0.1831(5) 0.094(3) Uani 1 1 d . . . . .
H29 H -0.090573 0.353364 0.172046 0.113 Uiso 1 1 calc R U . . .
C30 C 0.1387(6) 0.3165(5) 0.2547(5) 0.0560(16) Uani 1 1 d . . . . .
C31 C 0.0978(7) 0.2725(6) 0.1485(5) 0.083(2) Uani 1 1 d . . . . .
H31 H 0.020381 0.227191 0.110201 0.100 Uiso 1 1 calc R U . . .
C32 C 0.1731(9) 0.2962(7) 0.0985(6) 0.100(3) Uani 1 1 d . . . . .
H32 H 0.144754 0.267432 0.027271 0.120 Uiso 1 1 calc R U . . .
C33 C 0.2861(9) 0.3603(7) 0.1533(7) 0.111(3) Uani 1 1 d . . . . .
H33 H 0.335843 0.374694 0.119884 0.133 Uiso 1 1 calc R U . . .
C34 C 0.3276(7) 0.4040(7) 0.2576(7) 0.111(3) Uani 1 1 d . . . . .
H34 H 0.405473 0.448452 0.295272 0.133 Uiso 1 1 calc R U . . .
C35 C 0.2540(6) 0.3824(6) 0.3076(5) 0.089(2) Uani 1 1 d . . . . .
H35 H 0.283362 0.413267 0.378761 0.107 Uiso 1 1 calc R U . . .
C36 C -0.0787(5) -0.0214(5) 0.1784(4) 0.0486(15) Uani 1 1 d . . . . .
C37 C -0.0715(6) 0.0064(5) 0.0969(5) 0.0660(19) Uani 1 1 d . . . . .
H37 H 0.002470 0.039629 0.099592 0.079 Uiso 1 1 calc R U . . .
C38 C -0.1729(6) -0.0148(6) 0.0120(5) 0.081(2) Uani 1 1 d . . . . .
H38 H -0.166444 0.004426 -0.041906 0.097 Uiso 1 1 calc R U . . .
C39 C -0.2825(6) -0.0637(6) 0.0061(5) 0.083(2) Uani 1 1 d . . . . .
H39 H -0.350746 -0.075744 -0.050462 0.100 Uiso 1 1 calc R U . . .
C40 C -0.2909(6) -0.0949(6) 0.0848(6) 0.090(2) Uani 1 1 d . . . . .
H40 H -0.364841 -0.130656 0.080357 0.108 Uiso 1 1 calc R U . . .
C41 C -0.1888(6) -0.0731(5) 0.1710(5) 0.075(2) Uani 1 1 d . . . . .
H41 H -0.195355 -0.093708 0.224200 0.091 Uiso 1 1 calc R U . . .
C42 C 0.1660(5) -0.0193(5) 0.2488(4) 0.0510(15) Uani 1 1 d . . . . .
C43 C 0.2759(6) 0.0507(6) 0.2810(5) 0.079(2) Uani 1 1 d . . . . .
H43 H 0.293004 0.122140 0.325187 0.094 Uiso 1 1 calc R U . . .
C44 C 0.3644(6) 0.0162(8) 0.2479(6) 0.097(3) Uani 1 1 d . . . . .
H44 H 0.438202 0.065338 0.268476 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3412(8) -0.0890(8) 0.1861(6) 0.099(3) Uani 1 1 d . . . . .
H45 H 0.399976 -0.112898 0.166222 0.119 Uiso 1 1 calc R U . . .
C46 C 0.2318(8) -0.1587(7) 0.1535(6) 0.102(3) Uani 1 1 d . . . . .
H46 H 0.215837 -0.230168 0.109933 0.122 Uiso 1 1 calc R U . . .
C47 C 0.1432(6) -0.1266(6) 0.1834(5) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.068830 -0.176013 0.160144 0.101 Uiso 1 1 calc R U . . .
N1 N 0.1856(4) 0.1092(4) 0.4938(3) 0.0430(11) Uani 1 1 d . . . . .
N2 N 0.2055(4) 0.3211(4) 0.5192(3) 0.0454(12) Uani 1 1 d . . . . .
P1 P 0.05364(13) 0.02269(13) 0.29385(11) 0.0498(4) Uani 1 1 d . . . . .
P2 P 0.05323(14) 0.28457(13) 0.32697(12) 0.0527(4) Uani 1 1 d . . . . .
Ni1 Ni 0.12482(6) 0.18600(6) 0.41069(5) 0.0462(2) Uani 1 1 d . . . . .
C52 C 0.112(3) 0.411(5) 0.779(4) 0.098(14) Uani 0.246(18) 1 d D . P A 1
H52 H 0.190857 0.426933 0.784755 0.117 Uiso 0.246(18) 1 calc R U P A 1
C49 C -0.123(3) 0.377(5) 0.766(5) 0.13(2) Uani 0.246(18) 1 d D . P A 1
H49 H -0.201082 0.366474 0.762825 0.160 Uiso 0.246(18) 1 calc R U P A 1
C48 C -0.028(5) 0.418(5) 0.860(3) 0.16(2) Uani 0.246(18) 1 d D U P A 1
H48 H -0.041109 0.443079 0.920371 0.187 Uiso 0.246(18) 1 calc R U P A 1
C50 C -0.099(3) 0.352(4) 0.679(3) 0.085(11) Uani 0.246(18) 1 d D U P A 1
H50 H -0.161949 0.320185 0.615457 0.103 Uiso 0.246(18) 1 calc R U P A 1
C51 C 0.017(5) 0.373(4) 0.686(3) 0.085(10) Uani 0.246(18) 1 d D U P A 1
H51 H 0.032329 0.362160 0.626932 0.102 Uiso 0.246(18) 1 calc R U P A 1
C53 C 0.083(4) 0.423(6) 0.865(3) 0.15(2) Uani 0.246(18) 1 d D U P A 1
H53 H 0.143140 0.435259 0.927578 0.182 Uiso 0.246(18) 1 calc R U P A 1
C49A C -0.0823(13) 0.4225(12) 0.8225(13) 0.093(4) Uani 0.754(18) 1 d D . P A 2
H49A H -0.129603 0.444208 0.858525 0.112 Uiso 0.754(18) 1 calc R U P A 2
C50A C -0.1297(10) 0.3787(10) 0.7183(13) 0.079(3) Uani 0.754(18) 1 d D . P A 2
H50A H -0.210921 0.366592 0.682977 0.095 Uiso 0.754(18) 1 calc R U P A 2
C51A C -0.0580(17) 0.3520(9) 0.6642(8) 0.074(3) Uani 0.754(18) 1 d D . P A 2
H51A H -0.090504 0.324857 0.592891 0.089 Uiso 0.754(18) 1 calc R U P A 2
C52A C 0.0607(14) 0.3656(11) 0.7157(13) 0.080(4) Uani 0.754(18) 1 d D . P A 2
H52A H 0.109369 0.346984 0.680204 0.096 Uiso 0.754(18) 1 calc R U P A 2
C53A C 0.1064(11) 0.4077(12) 0.8216(14) 0.093(4) Uani 0.754(18) 1 d D . P A 2
H53A H 0.186988 0.417855 0.857421 0.111 Uiso 0.754(18) 1 calc R U P A 2
C48A C 0.0372(16) 0.4343(13) 0.8744(9) 0.109(5) Uani 0.754(18) 1 d D . P A 2
H48A H 0.069692 0.460703 0.945680 0.131 Uiso 0.754(18) 1 calc R U P A 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
C1 C2 1.498(7) . ?
C1 P1 1.817(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.362(7) . ?
C2 N1 1.380(6) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(6) . ?
C5 C6 1.513(7) . ?
C6 C19 1.517(6) . ?
C6 C7 1.546(7) . ?
C6 C13 1.568(7) . ?
C7 C12 1.384(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.374(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.368(8) . ?
C13 C14 1.391(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.364(7) . ?
C19 N2 1.390(6) . ?
C20 C21 1.412(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(7) . ?
C21 H21 0.9300 . ?
C22 N2 1.383(6) . ?
C22 C23 1.496(7) . ?
C23 P2 1.834(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.375(8) . ?
C24 C29 1.383(7) . ?
C24 P2 1.798(6) . ?
C25 C26 1.402(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.351(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.375(8) . ?
C30 C31 1.388(7) . ?
C30 P2 1.808(6) . ?
C31 C32 1.408(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.349(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.374(7) . ?
C36 C37 1.386(7) . ?
C36 P1 1.805(5) . ?
C37 C38 1.379(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.362(8) . ?
C42 C47 1.398(8) . ?
C42 P1 1.811(6) . ?
C43 C44 1.415(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.354(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
N1 Ni1 1.886(4) . ?
N2 Ni1 1.879(4) . ?
P1 Ni1 2.1743(17) . ?
P2 Ni1 2.1736(16) . ?
C52 C51 1.38(2) . ?
C52 C53 1.39(2) . ?
C52 H52 0.9300 . ?
C49 C50 1.37(2) . ?
C49 C48 1.38(2) . ?
C49 H49 0.9300 . ?
C48 C53 1.33(2) . ?
C48 H48 0.9300 . ?
C50 C51 1.38(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C49A C50A 1.359(13) . ?
C49A C48A 1.385(13) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.387(12) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.370(13) . ?
C51A H51A 0.9300 . ?
C52A C53A 1.382(13) . ?
C52A H52A 0.9300 . ?
C53A C48A 1.346(13) . ?
C53A H53A 0.9300 . ?
C48A H48A 0.9300 . ?

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
C2 C1 P1 103.4(4) . . ?
C2 C1 H1A 111.1 . . ?
P1 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
P1 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C3 C2 N1 109.5(5) . . ?
C3 C2 C1 134.5(6) . . ?
N1 C2 C1 116.0(5) . . ?
C2 C3 C4 106.5(6) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C4 C5 N1 107.6(5) . . ?
C4 C5 C6 131.0(5) . . ?
N1 C5 C6 120.6(5) . . ?
C5 C6 C19 112.4(4) . . ?
C5 C6 C7 109.8(4) . . ?
C19 C6 C7 106.1(4) . . ?
C5 C6 C13 107.7(4) . . ?
C19 C6 C13 110.4(4) . . ?
C7 C6 C13 110.5(4) . . ?
C12 C7 C8 117.3(6) . . ?
C12 C7 C6 123.9(6) . . ?
C8 C7 C6 118.5(5) . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.8(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.3(7) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.5(6) . . ?
C18 C13 C6 121.8(5) . . ?
C14 C13 C6 119.7(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.0(6) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 N2 109.2(5) . . ?
C20 C19 C6 129.7(5) . . ?
N2 C19 C6 120.2(5) . . ?
C19 C20 C21 107.7(5) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
C22 C21 C20 106.4(5) . . ?
C22 C21 H21 126.8 . . ?
C20 C21 H21 126.8 . . ?
C21 C22 N2 111.2(5) . . ?
C21 C22 C23 133.7(5) . . ?
N2 C22 C23 115.1(5) . . ?
C22 C23 P2 107.5(4) . . ?
C22 C23 H23A 110.2 . . ?
P2 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
P2 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 P2 118.3(5) . . ?
C29 C24 P2 122.9(6) . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.2(9) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.9(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.4(8) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 117.5(6) . . ?
C35 C30 P2 118.4(5) . . ?
C31 C30 P2 123.9(5) . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.4(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(8) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.1(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 121.7(7) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C41 C36 C37 118.3(6) . . ?
C41 C36 P1 122.5(5) . . ?
C37 C36 P1 119.0(5) . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 120.2(7) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.7(6) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C47 118.4(6) . . ?
C43 C42 P1 121.2(5) . . ?
C47 C42 P1 120.3(5) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.8(8) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 119.7(7) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C5 N1 C2 107.8(4) . . ?
C5 N1 Ni1 128.5(4) . . ?
C2 N1 Ni1 123.6(4) . . ?
C22 N2 C19 105.5(5) . . ?
C22 N2 Ni1 125.8(4) . . ?
C19 N2 Ni1 128.7(4) . . ?
C36 P1 C42 104.1(3) . . ?
C36 P1 C1 109.2(3) . . ?
C42 P1 C1 105.0(3) . . ?
C36 P1 Ni1 124.81(19) . . ?
C42 P1 Ni1 111.3(2) . . ?
C1 P1 Ni1 101.01(19) . . ?
C24 P2 C30 107.9(3) . . ?
C24 P2 C23 102.7(3) . . ?
C30 P2 C23 106.6(3) . . ?
C24 P2 Ni1 123.4(2) . . ?
C30 P2 Ni1 112.38(19) . . ?
C23 P2 Ni1 101.97(18) . . ?
N2 Ni1 N1 92.20(19) . . ?
N2 Ni1 P2 83.74(14) . . ?
N1 Ni1 P2 174.80(13) . . ?
N2 Ni1 P1 171.96(14) . . ?
N1 Ni1 P1 81.42(14) . . ?
P2 Ni1 P1 102.90(7) . . ?
C51 C52 C53 116(2) . . ?
C51 C52 H52 121.9 . . ?
C53 C52 H52 121.9 . . ?
C50 C49 C48 118(2) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C53 C48 C49 121(2) . . ?
C53 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C49 C50 C51 120(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 122(2) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C48 C53 C52 122(2) . . ?
C48 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C50A C49A C48A 119.2(11) . . ?
C50A C49A H49A 120.4 . . ?
C48A C49A H49A 120.4 . . ?
C49A C50A C51A 120.5(11) . . ?
C49A C50A H50A 119.7 . . ?
C51A C50A H50A 119.7 . . ?
C52A C51A C50A 120.1(11) . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 118.4(11) . . ?
C51A C52A H52A 120.8 . . ?
C53A C52A H52A 120.8 . . ?
C48A C53A C52A 121.7(12) . . ?
C48A C53A H53A 119.2 . . ?
C52A C53A H53A 119.2 . . ?
C53A C48A C49A 120.0(11) . . ?
C53A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?

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
P1 C1 C2 C3 -154.8(5) . . . . ?
P1 C1 C2 N1 25.1(5) . . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -180.0(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -168.8(5) . . . . ?
C4 C5 C6 C19 -148.0(5) . . . . ?
N1 C5 C6 C19 43.6(6) . . . . ?
C4 C5 C6 C7 -30.3(7) . . . . ?
N1 C5 C6 C7 161.4(4) . . . . ?
C4 C5 C6 C13 90.1(7) . . . . ?
N1 C5 C6 C13 -78.3(5) . . . . ?
C5 C6 C7 C12 131.4(6) . . . . ?
C19 C6 C7 C12 -107.0(6) . . . . ?
C13 C6 C7 C12 12.8(7) . . . . ?
C5 C6 C7 C8 -55.3(6) . . . . ?
C19 C6 C7 C8 66.3(6) . . . . ?
C13 C6 C7 C8 -174.0(5) . . . . ?
C12 C7 C8 C9 0.8(9) . . . . ?
C6 C7 C8 C9 -173.0(5) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
C6 C7 C12 C11 173.4(5) . . . . ?
C10 C11 C12 C7 -0.7(10) . . . . ?
C5 C6 C13 C18 131.4(6) . . . . ?
C19 C6 C13 C18 8.4(8) . . . . ?
C7 C6 C13 C18 -108.7(6) . . . . ?
C5 C6 C13 C14 -48.7(7) . . . . ?
C19 C6 C13 C14 -171.7(5) . . . . ?
C7 C6 C13 C14 71.2(7) . . . . ?
C18 C13 C14 C15 0.1(9) . . . . ?
C6 C13 C14 C15 -179.8(6) . . . . ?
C13 C14 C15 C16 -0.3(11) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 0.5(12) . . . . ?
C14 C13 C18 C17 0.4(10) . . . . ?
C6 C13 C18 C17 -179.6(6) . . . . ?
C16 C17 C18 C13 -0.7(11) . . . . ?
C5 C6 C19 C20 149.2(6) . . . . ?
C7 C6 C19 C20 29.3(8) . . . . ?
C13 C6 C19 C20 -90.5(7) . . . . ?
C5 C6 C19 N2 -42.9(6) . . . . ?
C7 C6 C19 N2 -162.9(5) . . . . ?
C13 C6 C19 N2 77.3(6) . . . . ?
N2 C19 C20 C21 0.3(6) . . . . ?
C6 C19 C20 C21 169.2(5) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 N2 -0.6(7) . . . . ?
C20 C21 C22 C23 -179.7(6) . . . . ?
C21 C22 C23 P2 162.7(6) . . . . ?
N2 C22 C23 P2 -16.4(6) . . . . ?
C29 C24 C25 C26 0.7(11) . . . . ?
P2 C24 C25 C26 172.7(6) . . . . ?
C24 C25 C26 C27 0.5(12) . . . . ?
C25 C26 C27 C28 -1.1(15) . . . . ?
C26 C27 C28 C29 0.5(17) . . . . ?
C25 C24 C29 C28 -1.3(11) . . . . ?
P2 C24 C29 C28 -173.0(6) . . . . ?
C27 C28 C29 C24 0.8(14) . . . . ?
C35 C30 C31 C32 -0.4(10) . . . . ?
P2 C30 C31 C32 -175.8(5) . . . . ?
C30 C31 C32 C33 1.1(12) . . . . ?
C31 C32 C33 C34 -1.0(14) . . . . ?
C32 C33 C34 C35 0.2(14) . . . . ?
C31 C30 C35 C34 -0.4(11) . . . . ?
P2 C30 C35 C34 175.3(6) . . . . ?
C33 C34 C35 C30 0.5(13) . . . . ?
C41 C36 C37 C38 1.7(10) . . . . ?
P1 C36 C37 C38 -172.6(5) . . . . ?
C36 C37 C38 C39 -0.1(11) . . . . ?
C37 C38 C39 C40 -2.0(12) . . . . ?
C38 C39 C40 C41 2.3(12) . . . . ?
C37 C36 C41 C40 -1.3(10) . . . . ?
P1 C36 C41 C40 172.8(5) . . . . ?
C39 C40 C41 C36 -0.7(11) . . . . ?
C47 C42 C43 C44 0.8(10) . . . . ?
P1 C42 C43 C44 178.0(5) . . . . ?
C42 C43 C44 C45 -2.2(12) . . . . ?
C43 C44 C45 C46 2.5(13) . . . . ?
C44 C45 C46 C47 -1.5(14) . . . . ?
C45 C46 C47 C42 0.1(12) . . . . ?
C43 C42 C47 C46 0.2(10) . . . . ?
P1 C42 C47 C46 -177.0(5) . . . . ?
C4 C5 N1 C2 -0.6(6) . . . . ?
C6 C5 N1 C2 170.2(4) . . . . ?
C4 C5 N1 Ni1 177.3(3) . . . . ?
C6 C5 N1 Ni1 -11.9(7) . . . . ?
C3 C2 N1 C5 0.3(6) . . . . ?
C1 C2 N1 C5 -179.6(4) . . . . ?
C3 C2 N1 Ni1 -177.8(3) . . . . ?
C1 C2 N1 Ni1 2.3(6) . . . . ?
C21 C22 N2 C19 0.8(6) . . . . ?
C23 C22 N2 C19 -180.0(4) . . . . ?
C21 C22 N2 Ni1 179.3(4) . . . . ?
C23 C22 N2 Ni1 -1.4(7) . . . . ?
C20 C19 N2 C22 -0.6(6) . . . . ?
C6 C19 N2 C22 -170.8(5) . . . . ?
C20 C19 N2 Ni1 -179.1(4) . . . . ?
C6 C19 N2 Ni1 10.8(7) . . . . ?
C41 C36 P1 C42 135.3(5) . . . . ?
C37 C36 P1 C42 -50.7(6) . . . . ?
C41 C36 P1 C1 23.6(6) . . . . ?
C37 C36 P1 C1 -162.4(5) . . . . ?
C41 C36 P1 Ni1 -95.6(5) . . . . ?
C37 C36 P1 Ni1 78.4(5) . . . . ?
C43 C42 P1 C36 131.5(5) . . . . ?
C47 C42 P1 C36 -51.5(6) . . . . ?
C43 C42 P1 C1 -113.8(5) . . . . ?
C47 C42 P1 C1 63.2(6) . . . . ?
C43 C42 P1 Ni1 -5.4(6) . . . . ?
C47 C42 P1 Ni1 171.7(5) . . . . ?
C2 C1 P1 C36 -169.7(3) . . . . ?
C2 C1 P1 C42 79.2(4) . . . . ?
C2 C1 P1 Ni1 -36.6(3) . . . . ?
C25 C24 P2 C30 153.2(5) . . . . ?
C29 C24 P2 C30 -35.2(6) . . . . ?
C25 C24 P2 C23 -94.4(6) . . . . ?
C29 C24 P2 C23 77.2(6) . . . . ?
C25 C24 P2 Ni1 19.4(6) . . . . ?
C29 C24 P2 Ni1 -169.0(5) . . . . ?
C35 C30 P2 C24 154.5(5) . . . . ?
C31 C30 P2 C24 -30.2(6) . . . . ?
C35 C30 P2 C23 44.8(6) . . . . ?
C31 C30 P2 C23 -139.9(5) . . . . ?
C35 C30 P2 Ni1 -66.1(6) . . . . ?
C31 C30 P2 Ni1 109.2(5) . . . . ?
C22 C23 P2 C24 152.3(4) . . . . ?
C22 C23 P2 C30 -94.3(4) . . . . ?
C22 C23 P2 Ni1 23.7(4) . . . . ?
C22 N2 Ni1 N1 -161.8(4) . . . . ?
C19 N2 Ni1 N1 16.4(4) . . . . ?
C22 N2 Ni1 P2 15.0(4) . . . . ?
C19 N2 Ni1 P2 -166.9(4) . . . . ?
C5 N1 Ni1 N2 -15.9(4) . . . . ?
C2 N1 Ni1 N2 161.7(4) . . . . ?
C5 N1 Ni1 P1 159.2(4) . . . . ?
C2 N1 Ni1 P1 -23.2(4) . . . . ?
C50 C49 C48 C53 -7(9) . . . . ?
C48 C49 C50 C51 -3(7) . . . . ?
C53 C52 C51 C50 1(6) . . . . ?
C49 C50 C51 C52 6(6) . . . . ?
C49 C48 C53 C52 15(9) . . . . ?
C51 C52 C53 C48 -12(8) . . . . ?
C48A C49A C50A C51A -3.7(17) . . . . ?
C49A C50A C51A C52A 2.6(17) . . . . ?
C50A C51A C52A C53A -1.0(17) . . . . ?
C51A C52A C53A C48A 0.5(18) . . . . ?
C52A C53A C48A C49A -2(2) . . . . ?
C50A C49A C48A C53A 3.3(19) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_PNNPNi(Cy)
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pt4
_database_code_depnum_ccdc_archive 'CCDC 2297466'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-07-25 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         ?
_chemical_formula_sum            'C84 H84 N4 Ni2 O P4'
_chemical_formula_weight         1406.85

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'
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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.594(5)
_cell_length_b                   9.933(2)
_cell_length_c                   28.552(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.190(6)
_cell_angle_gamma                90
_cell_volume                     6956(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    171729
_cell_measurement_theta_min      2.172
_cell_measurement_theta_max      27.094

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   0.7025
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171729
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7659
_reflns_number_gt                6925
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    shelxt
_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)+(0.0367P)²+11.5236P] 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         7659
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.51894(6) -0.08909(16) 0.66071(6) 0.0201(3) Uani 1 1 d . . . . .
H1A H 0.518673 -0.115339 0.694139 0.024 Uiso 1 1 calc R U . . .
H1B H 0.525741 -0.170188 0.641844 0.024 Uiso 1 1 calc R U . . .
C2 C 0.56124(6) 0.01610(16) 0.65431(5) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.61659(7) 0.01127(17) 0.65030(6) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.638714 -0.067102 0.650177 0.029 Uiso 1 1 calc R U . . .
C4 C 0.63411(7) 0.14718(17) 0.64636(6) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.670412 0.176468 0.643073 0.027 Uiso 1 1 calc R U . . .
C5 C 0.58873(6) 0.22894(16) 0.64817(5) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.58237(6) 0.37932(16) 0.64018(5) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.63885(7) 0.44865(17) 0.64585(6) 0.0242(3) Uani 1 1 d . . . . .
H7A H 0.651183 0.449767 0.679643 0.029 Uiso 1 1 calc R U . . .
H7B H 0.665136 0.393335 0.629563 0.029 Uiso 1 1 calc R U . . .
C8 C 0.64084(8) 0.59338(19) 0.62698(7) 0.0318(4) Uani 1 1 d . . . . .
H8A H 0.621781 0.653835 0.647963 0.038 Uiso 1 1 calc R U . . .
H8B H 0.679329 0.622884 0.627495 0.038 Uiso 1 1 calc R U . . .
C9 C 0.61465(10) 0.6065(2) 0.57712(8) 0.0424(5) Uani 1 1 d . . . . .
H9A H 0.637582 0.559992 0.555069 0.051 Uiso 1 1 calc R U . . .
H9B H 0.612585 0.702851 0.568235 0.051 Uiso 1 1 calc R U . . .
C10 C 0.55746(9) 0.5459(2) 0.57309(7) 0.0340(4) Uani 1 1 d . . . . .
H10A H 0.541848 0.552642 0.540225 0.041 Uiso 1 1 calc R U . . .
H10B H 0.533629 0.596800 0.593258 0.041 Uiso 1 1 calc R U . . .
C11 C 0.55966(7) 0.39842(17) 0.58820(6) 0.0223(3) Uani 1 1 d . . . . .
H11A H 0.582971 0.348045 0.567436 0.027 Uiso 1 1 calc R U . . .
H11B H 0.522498 0.359814 0.584214 0.027 Uiso 1 1 calc R U . . .
C12 C 0.54265(6) 0.43813(15) 0.67320(5) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.54293(6) 0.55860(16) 0.69765(6) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.571444 0.623328 0.699258 0.024 Uiso 1 1 calc R U . . .
C14 C 0.49331(7) 0.56883(16) 0.71989(6) 0.0206(3) Uani 1 1 d . . . . .
H14 H 0.482238 0.640615 0.739014 0.025 Uiso 1 1 calc R U . . .
C15 C 0.46447(6) 0.45319(16) 0.70803(5) 0.0185(3) Uani 1 1 d . . . . .
C16 C 0.40960(6) 0.40335(17) 0.71956(6) 0.0210(3) Uani 1 1 d . . . . .
H16A H 0.382728 0.477679 0.718718 0.025 Uiso 1 1 calc R U . . .
H16B H 0.411408 0.360829 0.750997 0.025 Uiso 1 1 calc R U . . .
C17 C 0.36340(7) 0.37626(16) 0.62259(6) 0.0210(3) Uani 1 1 d . . . . .
C18 C 0.39926(7) 0.44255(19) 0.59472(6) 0.0277(4) Uani 1 1 d . . . . .
H18 H 0.437397 0.438034 0.602699 0.033 Uiso 1 1 calc R U . . .
C19 C 0.37973(9) 0.5152(2) 0.55537(7) 0.0351(4) Uani 1 1 d . . . . .
H19 H 0.404536 0.560624 0.536859 0.042 Uiso 1 1 calc R U . . .
C20 C 0.32430(9) 0.5214(2) 0.54306(7) 0.0389(5) Uani 1 1 d . . . . .
H20 H 0.311053 0.569829 0.515884 0.047 Uiso 1 1 calc R U . . .
C21 C 0.28830(9) 0.4569(2) 0.57055(8) 0.0404(5) Uani 1 1 d . . . . .
H21 H 0.250238 0.461243 0.562204 0.048 Uiso 1 1 calc R U . . .
C22 C 0.30741(7) 0.3856(2) 0.61032(7) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.282292 0.343064 0.629278 0.036 Uiso 1 1 calc R U . . .
C23 C 0.33527(6) 0.18022(16) 0.69167(6) 0.0210(3) Uani 1 1 d . . . . .
C24 C 0.32123(7) 0.17653(18) 0.73809(6) 0.0251(3) Uani 1 1 d . . . . .
H24 H 0.341494 0.227560 0.761468 0.030 Uiso 1 1 calc R U . . .
C25 C 0.27740(7) 0.09787(19) 0.75018(7) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.268280 0.094473 0.781923 0.037 Uiso 1 1 calc R U . . .
C26 C 0.24720(7) 0.0249(2) 0.71635(7) 0.0330(4) Uani 1 1 d . . . . .
H26 H 0.216738 -0.026302 0.724651 0.040 Uiso 1 1 calc R U . . .
C27 C 0.26130(7) 0.02652(19) 0.67040(7) 0.0325(4) Uani 1 1 d . . . . .
H27 H 0.240655 -0.024190 0.647161 0.039 Uiso 1 1 calc R U . . .
C28 C 0.30542(7) 0.10180(18) 0.65815(7) 0.0272(4) Uani 1 1 d . . . . .
H28 H 0.315554 0.100249 0.626676 0.033 Uiso 1 1 calc R U . . .
C29 C 0.40165(7) -0.11847(16) 0.66067(6) 0.0197(3) Uani 1 1 d . . . . .
C30 C 0.39934(7) -0.13784(17) 0.70902(6) 0.0243(3) Uani 1 1 d . . . . .
H30 H 0.424915 -0.093831 0.730377 0.029 Uiso 1 1 calc R U . . .
C31 C 0.35989(8) -0.22102(19) 0.72594(7) 0.0306(4) Uani 1 1 d . . . . .
H31 H 0.358740 -0.234593 0.758793 0.037 Uiso 1 1 calc R U . . .
C32 C 0.32219(8) -0.28421(19) 0.69494(7) 0.0333(4) Uani 1 1 d . . . . .
H32 H 0.294799 -0.339815 0.706595 0.040 Uiso 1 1 calc R U . . .
C33 C 0.32429(8) -0.2666(2) 0.64694(7) 0.0338(4) Uani 1 1 d . . . . .
H33 H 0.298533 -0.310770 0.625795 0.041 Uiso 1 1 calc R U . . .
C34 C 0.36405(7) -0.18441(18) 0.62966(6) 0.0268(4) Uani 1 1 d . . . . .
H34 H 0.365601 -0.173162 0.596747 0.032 Uiso 1 1 calc R U . . .
C35 C 0.44674(6) -0.02725(16) 0.57675(5) 0.0197(3) Uani 1 1 d . . . . .
C36 C 0.41878(9) 0.06974(19) 0.54977(6) 0.0329(4) Uani 1 1 d . . . . .
H36 H 0.405989 0.148737 0.564166 0.039 Uiso 1 1 calc R U . . .
C37 C 0.40942(11) 0.0513(2) 0.50140(7) 0.0467(6) Uani 1 1 d . . . . .
H37 H 0.389538 0.117228 0.483137 0.056 Uiso 1 1 calc R U . . .
C38 C 0.42876(9) -0.0619(2) 0.47967(7) 0.0389(5) Uani 1 1 d . . . . .
H38 H 0.422531 -0.073620 0.446697 0.047 Uiso 1 1 calc R U . . .
C39 C 0.45701(9) -0.1567(2) 0.50646(7) 0.0372(5) Uani 1 1 d . . . . .
H39 H 0.470769 -0.234224 0.491853 0.045 Uiso 1 1 calc R U . . .
C40 C 0.46571(8) -0.1406(2) 0.55451(7) 0.0328(4) Uani 1 1 d . . . . .
H40 H 0.484917 -0.208068 0.572593 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2681(3) 0.8835(11) 0.46524(19) 0.180(4) Uani 1 1 d . . . . .
H41A H 0.251887 0.854675 0.434075 0.216 Uiso 1 1 calc R U . . .
H41B H 0.308193 0.876809 0.464954 0.216 Uiso 1 1 calc R U . . .
C42 C 0.2524(3) 1.0283(9) 0.4739(3) 0.210(4) Uani 1 1 d . . . . .
H42A H 0.280996 1.091452 0.464860 0.252 Uiso 1 1 calc R U . . .
H42B H 0.217335 1.051843 0.456557 0.252 Uiso 1 1 calc R U . . .
N1 N 0.54393(5) 0.14833(13) 0.65291(4) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.49426(5) 0.37284(13) 0.67982(4) 0.0169(3) Uani 1 1 d . . . . .
O1 O 0.250000 0.7972(7) 0.500000 0.184(3) Uani 1 2 d S T P . .
P1 P 0.45432(2) -0.00916(4) 0.64019(2) 0.01637(9) Uani 1 1 d . . . . .
P2 P 0.39180(2) 0.27946(4) 0.67332(2) 0.01711(9) Uani 1 1 d . . . . .
Ni1 Ni 0.47131(2) 0.19857(2) 0.66121(2) 0.01508(6) 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
C1 C2 1.495(2) . ?
C1 P1 1.8339(16) . ?
C2 C3 1.375(2) . ?
C2 N1 1.380(2) . ?
C3 C4 1.424(2) . ?
C4 C5 1.384(2) . ?
C5 N1 1.377(2) . ?
C5 C6 1.517(2) . ?
C6 C12 1.523(2) . ?
C6 C7 1.548(2) . ?
C6 C11 1.559(2) . ?
C7 C8 1.537(2) . ?
C8 C9 1.525(3) . ?
C9 C10 1.527(3) . ?
C10 C11 1.527(2) . ?
C12 N2 1.380(2) . ?
C12 C13 1.385(2) . ?
C13 C14 1.420(2) . ?
C14 C15 1.379(2) . ?
C15 N2 1.382(2) . ?
C15 C16 1.497(2) . ?
C16 P2 1.8343(16) . ?
C17 C18 1.395(2) . ?
C17 C22 1.399(2) . ?
C17 P2 1.8336(17) . ?
C18 C19 1.391(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.383(3) . ?
C21 C22 1.390(3) . ?
C23 C24 1.394(2) . ?
C23 C28 1.400(2) . ?
C23 P2 1.8126(17) . ?
C24 C25 1.395(2) . ?
C25 C26 1.380(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.384(2) . ?
C29 C34 1.396(2) . ?
C29 C30 1.399(2) . ?
C29 P1 1.8191(16) . ?
C30 C31 1.388(3) . ?
C31 C32 1.385(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.392(3) . ?
C35 C36 1.385(2) . ?
C35 C40 1.390(2) . ?
C35 P1 1.8161(17) . ?
C36 C37 1.396(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.370(3) . ?
C39 C40 1.382(3) . ?
C41 O1 1.408(8) . ?
C41 C42 1.514(11) . ?
C42 C42 1.506(15) 2_556 ?
N1 Ni1 1.8861(13) . ?
N2 Ni1 1.8852(13) . ?
P1 Ni1 2.1807(6) . ?
P2 Ni1 2.1650(6) . ?

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
C2 C1 P1 104.65(11) . . ?
C3 C2 N1 109.62(14) . . ?
C3 C2 C1 133.44(15) . . ?
N1 C2 C1 116.92(13) . . ?
C2 C3 C4 106.30(14) . . ?
C5 C4 C3 107.67(14) . . ?
N1 C5 C4 108.41(14) . . ?
N1 C5 C6 120.85(13) . . ?
C4 C5 C6 130.27(15) . . ?
C5 C6 C12 110.38(13) . . ?
C5 C6 C7 109.89(13) . . ?
C12 C6 C7 112.07(13) . . ?
C5 C6 C11 106.79(13) . . ?
C12 C6 C11 109.97(12) . . ?
C7 C6 C11 107.57(13) . . ?
C8 C7 C6 115.50(14) . . ?
C9 C8 C7 112.66(16) . . ?
C8 C9 C10 111.12(16) . . ?
C9 C10 C11 110.12(16) . . ?
C10 C11 C6 112.86(14) . . ?
N2 C12 C13 108.03(13) . . ?
N2 C12 C6 120.19(13) . . ?
C13 C12 C6 131.58(14) . . ?
C12 C13 C14 108.32(14) . . ?
C15 C14 C13 105.90(14) . . ?
C14 C15 N2 109.83(14) . . ?
C14 C15 C16 132.64(15) . . ?
N2 C15 C16 117.53(13) . . ?
C15 C16 P2 103.60(11) . . ?
C18 C17 C22 118.51(16) . . ?
C18 C17 P2 118.54(13) . . ?
C22 C17 P2 122.95(13) . . ?
C19 C18 C17 120.67(17) . . ?
C20 C19 C18 120.26(19) . . ?
C21 C20 C19 119.64(18) . . ?
C20 C21 C22 120.48(18) . . ?
C21 C22 C17 120.42(18) . . ?
C24 C23 C28 118.77(16) . . ?
C24 C23 P2 122.53(13) . . ?
C28 C23 P2 118.68(13) . . ?
C23 C24 C25 119.98(17) . . ?
C26 C25 C24 120.45(18) . . ?
C25 C26 C27 119.95(17) . . ?
C26 C27 C28 120.14(18) . . ?
C27 C28 C23 120.64(17) . . ?
C34 C29 C30 119.24(15) . . ?
C34 C29 P1 122.03(13) . . ?
C30 C29 P1 118.72(13) . . ?
C31 C30 C29 120.35(16) . . ?
C32 C31 C30 119.98(17) . . ?
C31 C32 C33 120.22(17) . . ?
C32 C33 C34 120.16(18) . . ?
C33 C34 C29 120.04(17) . . ?
C36 C35 C40 118.63(16) . . ?
C36 C35 P1 119.78(13) . . ?
C40 C35 P1 121.49(13) . . ?
C35 C36 C37 119.91(19) . . ?
C38 C37 C36 120.8(2) . . ?
C39 C38 C37 118.99(18) . . ?
C38 C39 C40 120.70(19) . . ?
C39 C40 C35 120.92(18) . . ?
O1 C41 C42 111.5(7) . . ?
C42 C42 C41 101.6(4) 2_556 . ?
C5 N1 C2 108.00(13) . . ?
C5 N1 Ni1 129.09(11) . . ?
C2 N1 Ni1 122.74(11) . . ?
C12 N2 C15 107.92(13) . . ?
C12 N2 Ni1 129.51(10) . . ?
C15 N2 Ni1 122.29(11) . . ?
C41 O1 C41 105.0(9) . 2_556 ?
C35 P1 C29 103.77(7) . . ?
C35 P1 C1 107.40(8) . . ?
C29 P1 C1 105.05(8) . . ?
C35 P1 Ni1 111.82(5) . . ?
C29 P1 Ni1 127.08(5) . . ?
C1 P1 Ni1 100.23(5) . . ?
C23 P2 C17 104.93(8) . . ?
C23 P2 C16 107.72(8) . . ?
C17 P2 C16 105.90(8) . . ?
C23 P2 Ni1 124.41(6) . . ?
C17 P2 Ni1 111.39(6) . . ?
C16 P2 Ni1 101.14(5) . . ?
N2 Ni1 N1 90.66(6) . . ?
N2 Ni1 P2 82.51(4) . . ?
N1 Ni1 P2 173.16(4) . . ?
N2 Ni1 P1 173.63(4) . . ?
N1 Ni1 P1 83.07(4) . . ?
P2 Ni1 P1 103.768(19) . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_Ni(0)
_audit_block_doi                 10.5517/ccdc.csd.cc2h3pv5
_database_code_depnum_ccdc_archive 'CCDC 2297467'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-07-25 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         ?
_chemical_formula_sum            'C138 H136 N4 Ni2 P4'
_chemical_formula_weight         2091.80

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'
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                   12.8416(15)
_cell_length_b                   35.708(4)
_cell_length_c                   13.5064(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.652(4)
_cell_angle_gamma                90
_cell_volume                     5582.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    76740
_cell_measurement_theta_min      2.156
_cell_measurement_theta_max      28.318

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   0.6476
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76740
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13848
_reflns_number_gt                6106
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0648P)²+2.3358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13848
_refine_ls_number_parameters     675
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_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
C1 C 0.8020(3) 0.14233(10) -0.1959(3) 0.0428(10) Uani 1 1 d . . . . .
C2 C 0.7313(4) 0.15346(11) -0.1473(3) 0.0479(10) Uani 1 1 d . . . . .
H2 H 0.762566 0.168099 -0.084147 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6157(4) 0.14348(13) -0.1896(4) 0.0593(12) Uani 1 1 d . . . . .
H3 H 0.570865 0.150996 -0.154479 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5683(4) 0.12258(13) -0.2831(4) 0.0655(14) Uani 1 1 d . . . . .
H4 H 0.490526 0.116097 -0.312740 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6358(4) 0.11108(13) -0.3336(4) 0.0636(13) Uani 1 1 d . . . . .
H5 H 0.603450 0.096658 -0.397080 0.076 Uiso 1 1 calc R U . . .
C6 C 0.7512(4) 0.12081(12) -0.2907(3) 0.0551(11) Uani 1 1 d . . . . .
H6 H 0.795583 0.112818 -0.325725 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9764(4) 0.17038(11) -0.2533(3) 0.0460(10) Uani 1 1 d . . . . .
C8 C 0.8921(4) 0.18926(12) -0.3423(3) 0.0598(12) Uani 1 1 d . . . . .
H8 H 0.819164 0.192823 -0.345142 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9156(5) 0.20275(15) -0.4265(4) 0.0821(17) Uani 1 1 d . . . . .
H9 H 0.858614 0.215461 -0.484933 0.099 Uiso 1 1 calc R U . . .
C10 C 1.0225(6) 0.19750(16) -0.4243(5) 0.0901(18) Uani 1 1 d . . . . .
H10 H 1.037261 0.206490 -0.481625 0.108 Uiso 1 1 calc R U . . .
C11 C 1.1075(5) 0.17908(14) -0.3382(5) 0.0748(15) Uani 1 1 d . . . . .
H11 H 1.179846 0.175316 -0.336679 0.090 Uiso 1 1 calc R U . . .
C12 C 1.0840(4) 0.16624(12) -0.2540(4) 0.0579(12) Uani 1 1 d . . . . .
H12 H 1.142498 0.154278 -0.194855 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8831(4) 0.24088(11) -0.1231(3) 0.0489(11) Uani 1 1 d . . . . .
H13 H 0.811732 0.230384 -0.179928 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9492(4) 0.26611(12) -0.1659(4) 0.0610(13) Uani 1 1 d . . . . .
H14A H 0.949563 0.291320 -0.139019 0.073 Uiso 1 1 calc R U . . .
H14B H 0.909046 0.266846 -0.245428 0.073 Uiso 1 1 calc R U . . .
C15 C 1.0756(4) 0.25365(12) -0.1320(3) 0.0575(12) Uani 1 1 d . . . . .
H15A H 1.078666 0.239216 -0.191564 0.069 Uiso 1 1 calc R U . . .
H15B H 1.123046 0.275762 -0.121717 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1262(4) 0.23045(11) -0.0284(3) 0.0505(11) Uani 1 1 d . . . . .
H16 H 1.192955 0.215152 -0.019845 0.061 Uiso 1 1 calc R U . . .
C17 C 1.1247(3) 0.24133(10) 0.0687(3) 0.0484(11) Uani 1 1 d . . . . .
H17 H 1.190323 0.232323 0.134881 0.058 Uiso 1 1 calc R U . . .
C18 C 1.0756(4) 0.27853(11) 0.0824(4) 0.0570(12) Uani 1 1 d . . . . .
H18A H 1.088271 0.296946 0.035942 0.068 Uiso 1 1 calc R U . . .
H18B H 1.117845 0.286719 0.157942 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9458(4) 0.27756(11) 0.0540(3) 0.0546(12) Uani 1 1 d . . . . .
H19A H 0.936841 0.274852 0.121405 0.066 Uiso 1 1 calc R U . . .
H19B H 0.911333 0.301273 0.020930 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8814(3) 0.24635(11) -0.0231(3) 0.0468(10) Uani 1 1 d . . . . .
H20 H 0.809023 0.239105 -0.020542 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9718(4) 0.20895(10) 0.2279(3) 0.0455(10) Uani 1 1 d . . . . .
C22 C 0.8591(4) 0.21418(12) 0.2115(4) 0.0580(12) Uani 1 1 d . . . . .
H22 H 0.801621 0.198744 0.162291 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8292(5) 0.24185(14) 0.2664(4) 0.0758(15) Uani 1 1 d . . . . .
H23 H 0.752596 0.244900 0.254039 0.091 Uiso 1 1 calc R U . . .
C24 C 0.9136(6) 0.26477(14) 0.3394(4) 0.0799(16) Uani 1 1 d . . . . .
H24 H 0.893865 0.283561 0.375838 0.096 Uiso 1 1 calc R U . . .
C25 C 1.0270(5) 0.26004(12) 0.3587(4) 0.0682(14) Uani 1 1 d . . . . .
H25 H 1.083996 0.275365 0.408908 0.082 Uiso 1 1 calc R U . . .
C26 C 1.0564(4) 0.23255(11) 0.3035(3) 0.0530(11) Uani 1 1 d . . . . .
H26 H 1.133247 0.229611 0.316522 0.064 Uiso 1 1 calc R U . . .
C27 C 1.1484(3) 0.15872(10) 0.2394(3) 0.0430(10) Uani 1 1 d . . . . .
C28 C 1.1745(4) 0.15064(11) 0.3486(3) 0.0538(11) Uani 1 1 d . . . . .
H28 H 1.121785 0.156488 0.376488 0.065 Uiso 1 1 calc R U . . .
C29 C 1.2791(5) 0.13387(12) 0.4161(4) 0.0662(14) Uani 1 1 d . . . . .
H29 H 1.296068 0.128653 0.488949 0.079 Uiso 1 1 calc R U . . .
C30 C 1.3573(5) 0.12499(14) 0.3757(5) 0.0769(16) Uani 1 1 d . . . . .
H30 H 1.426611 0.113474 0.421058 0.092 Uiso 1 1 calc R U . . .
C31 C 1.3336(4) 0.13300(12) 0.2689(4) 0.0672(14) Uani 1 1 d . . . . .
H31 H 1.386962 0.127149 0.241811 0.081 Uiso 1 1 calc R U . . .
C32 C 1.2290(4) 0.14998(11) 0.2011(4) 0.0506(11) Uani 1 1 d . . . . .
H32 H 1.213447 0.155516 0.128740 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9153(3) 0.13579(10) 0.1494(3) 0.0454(10) Uani 1 1 d . . . . .
H33A H 0.915773 0.136672 0.221325 0.054 Uiso 1 1 calc R U . . .
H33B H 0.836564 0.140631 0.096098 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9432(3) 0.09666(10) 0.1316(3) 0.0397(9) Uani 1 1 d . . . . .
C35 C 0.8761(3) 0.07024(10) 0.0588(3) 0.0443(10) Uani 1 1 d . . . . .
H35 H 0.805099 0.074476 -0.000601 0.053 Uiso 1 1 calc R U . . .
C36 C 0.9335(3) 0.03517(11) 0.0897(3) 0.0446(10) Uani 1 1 d . . . . .
H36 H 0.906524 0.012436 0.054172 0.053 Uiso 1 1 calc R U . . .
C37 C 1.0354(3) 0.04070(10) 0.1806(3) 0.0401(9) Uani 1 1 d . . . . .
C38 C 1.1335(3) 0.01377(10) 0.2453(3) 0.0399(9) Uani 1 1 d . . . . .
C39 C 1.1971(4) 0.02681(10) 0.3663(3) 0.0467(10) Uani 1 1 d . . . . .
C40 C 1.1354(4) 0.03790(11) 0.4229(3) 0.0585(12) Uani 1 1 d . . . . .
H40 H 1.055094 0.038069 0.387427 0.070 Uiso 1 1 calc R U . . .
C41 C 1.1913(6) 0.04890(14) 0.5328(4) 0.0756(15) Uani 1 1 d . . . . .
H41 H 1.148242 0.056081 0.570003 0.091 Uiso 1 1 calc R U . . .
C42 C 1.3096(6) 0.04914(15) 0.5859(4) 0.0844(19) Uani 1 1 d . . . . .
H42 H 1.346724 0.056497 0.659016 0.101 Uiso 1 1 calc R U . . .
C43 C 1.3728(5) 0.03863(15) 0.5317(4) 0.0811(17) Uani 1 1 d . . . . .
H43 H 1.453094 0.038740 0.568042 0.097 Uiso 1 1 calc R U . . .
C44 C 1.3178(4) 0.02768(12) 0.4216(4) 0.0603(13) Uani 1 1 d . . . . .
H44 H 1.361664 0.020909 0.384872 0.072 Uiso 1 1 calc R U . . .
C45 C 1.2178(3) 0.01183(11) 0.1922(3) 0.0435(10) Uani 1 1 d . . . . .
C46 C 1.2301(4) 0.04096(12) 0.1309(4) 0.0588(12) Uani 1 1 d . . . . .
H46 H 1.183833 0.062068 0.119099 0.071 Uiso 1 1 calc R U . . .
C47 C 1.3088(5) 0.03982(15) 0.0866(4) 0.0767(15) Uani 1 1 d . . . . .
H47 H 1.315737 0.060048 0.046495 0.092 Uiso 1 1 calc R U . . .
C48 C 1.3768(5) 0.00864(16) 0.1020(4) 0.0759(15) Uani 1 1 d . . . . .
H48 H 1.429453 0.007568 0.071742 0.091 Uiso 1 1 calc R U . . .
C49 C 1.3668(4) -0.02084(14) 0.1621(4) 0.0661(13) Uani 1 1 d . . . . .
H49 H 1.413262 -0.041859 0.173250 0.079 Uiso 1 1 calc R U . . .
C50 C 1.2881(4) -0.01949(12) 0.2061(4) 0.0540(11) Uani 1 1 d . . . . .
H50 H 1.281596 -0.039857 0.246005 0.065 Uiso 1 1 calc R U . . .
C51 C 1.0818(3) -0.02489(10) 0.2453(3) 0.0397(9) Uani 1 1 d . . . . .
C52 C 1.0524(4) -0.04183(11) 0.3194(3) 0.0513(11) Uani 1 1 d . . . . .
H52 H 1.064639 -0.032346 0.387728 0.062 Uiso 1 1 calc R U . . .
C53 C 0.9996(4) -0.07654(11) 0.2744(3) 0.0546(11) Uani 1 1 d . . . . .
H53 H 0.969866 -0.093641 0.307442 0.066 Uiso 1 1 calc R U . . .
C54 C 1.0002(3) -0.08045(10) 0.1741(3) 0.0386(9) Uani 1 1 d . . . . .
C55 C 0.9657(3) -0.11191(10) 0.0926(3) 0.0423(10) Uani 1 1 d . . . . .
H55A H 0.972010 -0.102887 0.027621 0.051 Uiso 1 1 calc R U . . .
H55B H 0.884717 -0.117170 0.071131 0.051 Uiso 1 1 calc R U . . .
C56 C 1.7530(10) 0.0176(3) 0.2390(9) 0.205(5) Uani 1 1 d . . . . .
H56A H 1.821836 0.019641 0.228072 0.308 Uiso 1 1 calc R U . . .
H56B H 1.754750 -0.005286 0.276770 0.308 Uiso 1 1 calc R U . . .
H56C H 1.686594 0.017747 0.169020 0.308 Uiso 1 1 calc R U . . .
C57 C 1.7463(8) 0.0497(2) 0.3051(6) 0.114(2) Uani 1 1 d . U . . .
C58 C 1.6565(7) 0.0534(3) 0.3321(7) 0.140(3) Uani 1 1 d . U . . .
H58 H 1.598778 0.035308 0.310692 0.168 Uiso 1 1 calc R U . . .
C59 C 1.6519(11) 0.0827(4) 0.3884(10) 0.193(5) Uani 1 1 d . U . . .
H59 H 1.590484 0.084285 0.407348 0.232 Uiso 1 1 calc R U . . .
C60 C 1.7296(18) 0.1104(5) 0.4207(11) 0.236(8) Uani 1 1 d . U . . .
H60 H 1.718457 0.131093 0.456934 0.283 Uiso 1 1 calc R U . . .
C61 C 1.8245(13) 0.1087(5) 0.4009(9) 0.216(7) Uani 1 1 d . U . . .
H61 H 1.881905 0.126887 0.426511 0.259 Uiso 1 1 calc R U . . .
C62 C 1.8309(8) 0.0781(3) 0.3402(9) 0.157(4) Uani 1 1 d . U . . .
H62 H 1.892958 0.076262 0.322183 0.188 Uiso 1 1 calc R U . . .
C63 C 1.5194(8) 0.1783(2) 0.1322(7) 0.166(4) Uani 1 1 d . . . . .
H63A H 1.597461 0.176120 0.187569 0.249 Uiso 1 1 calc R U . . .
H63B H 1.511398 0.201043 0.091405 0.249 Uiso 1 1 calc R U . . .
H63C H 1.467659 0.178929 0.166399 0.249 Uiso 1 1 calc R U . . .
C64 C 1.4924(7) 0.1473(2) 0.0601(7) 0.119(2) Uani 1 1 d . U . . .
C65 C 1.5820(6) 0.1200(2) 0.0891(7) 0.115(2) Uani 1 1 d . U . . .
H65 H 1.653141 0.122741 0.149534 0.138 Uiso 1 1 calc R U . . .
C66 C 1.5550(7) 0.0888(3) 0.0205(7) 0.128(3) Uani 1 1 d . U . . .
H66 H 1.611137 0.070414 0.036267 0.154 Uiso 1 1 calc R U . . .
C67 C 1.4461(7) 0.0833(2) -0.0733(6) 0.117(2) Uani 1 1 d . U . . .
H67 H 1.431597 0.061862 -0.116218 0.140 Uiso 1 1 calc R U . . .
C68 C 1.3698(7) 0.1091(2) -0.0955(7) 0.113(2) Uani 1 1 d . U . . .
H68 H 1.299611 0.106812 -0.157293 0.136 Uiso 1 1 calc R U . . .
C69 C 1.3915(5) 0.14202(19) -0.0250(5) 0.0926(18) Uani 1 1 d . U . . .
H69 H 1.333176 0.159620 -0.040402 0.111 Uiso 1 1 calc R U . . .
N1 N 1.0402(3) 0.07833(9) 0.2039(3) 0.0404(8) Uani 1 1 d . . . . .
N2 N 1.0481(3) -0.04856(8) 0.1570(3) 0.0388(8) Uani 1 1 d . . . . .
P1 P 0.95449(9) 0.15729(3) -0.13277(8) 0.0389(3) Uani 1 1 d . . . . .
P2 P 1.00622(9) 0.17620(3) 0.14176(8) 0.0394(3) Uani 1 1 d . . . . .
Ni1 Ni 0.99401(4) 0.20106(2) -0.00927(4) 0.03936(16) Uani 1 1 d . . . . .
H1 H 1.092(3) 0.0876(10) 0.258(3) 0.037(11) Uiso 1 1 d . . . . .
H7 H 1.066(3) -0.0455(9) 0.107(3) 0.028(10) Uiso 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
C1 C6 1.389(5) . ?
C1 C2 1.390(5) . ?
C1 P1 1.845(4) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.393(6) . ?
C7 C8 1.395(5) . ?
C7 P1 1.829(4) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.374(5) . ?
C13 C14 1.514(6) . ?
C13 Ni1 2.126(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.549(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.376(5) . ?
C16 Ni1 2.105(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.515(5) . ?
C17 Ni1 2.113(4) . ?
C17 H17 0.9800 . ?
C18 C19 1.542(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Ni1 2.123(4) . ?
C20 H20 0.9800 . ?
C21 C22 1.379(6) . ?
C21 C26 1.405(5) . ?
C21 P2 1.833(4) . ?
C22 C23 1.386(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.379(5) . ?
C27 C28 1.395(5) . ?
C27 P2 1.837(4) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.487(5) . ?
C33 P2 1.886(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.366(5) . ?
C34 N1 1.371(5) . ?
C35 C36 1.421(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(5) . ?
C36 H36 0.9300 . ?
C37 N1 1.375(4) . ?
C37 C38 1.524(5) . ?
C38 C51 1.531(5) . ?
C38 C45 1.538(6) . ?
C38 C39 1.548(5) . ?
C39 C40 1.377(6) . ?
C39 C44 1.399(6) . ?
C40 C41 1.396(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.360(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.381(5) . ?
C45 C50 1.398(6) . ?
C46 C47 1.380(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.369(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.377(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.356(5) . ?
C51 N2 1.370(5) . ?
C52 C53 1.417(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.366(5) . ?
C53 H53 0.9300 . ?
C54 N2 1.360(5) . ?
C54 C55 1.500(5) . ?
C55 P1 1.868(4) 3_755 ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.475(11) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.359(10) . ?
C57 C62 1.410(12) . ?
C58 C59 1.310(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.338(17) . ?
C59 H59 0.9300 . ?
C60 C61 1.358(18) . ?
C60 H60 0.9300 . ?
C61 C62 1.391(15) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.416(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C69 1.321(8) . ?
C64 C65 1.428(10) . ?
C65 C66 1.392(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.436(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.282(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.461(9) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
N1 H1 0.82(3) . ?
N2 H7 0.81(3) . ?
P1 Ni1 2.1795(11) . ?
P2 Ni1 2.1672(11) . ?

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
C6 C1 C2 116.8(4) . . ?
C6 C1 P1 124.6(3) . . ?
C2 C1 P1 118.6(3) . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 116.6(4) . . ?
C12 C7 P1 120.9(3) . . ?
C8 C7 P1 122.0(3) . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C7 122.9(5) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C20 C13 C14 122.7(4) . . ?
C20 C13 Ni1 71.0(2) . . ?
C14 C13 Ni1 111.3(3) . . ?
C20 C13 H13 114.7 . . ?
C14 C13 H13 114.7 . . ?
Ni1 C13 H13 114.7 . . ?
C13 C14 C15 113.9(3) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 114.0(4) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 123.4(4) . . ?
C17 C16 Ni1 71.3(2) . . ?
C15 C16 Ni1 109.9(3) . . ?
C17 C16 H16 114.7 . . ?
C15 C16 H16 114.7 . . ?
Ni1 C16 H16 114.7 . . ?
C16 C17 C18 122.8(4) . . ?
C16 C17 Ni1 70.7(2) . . ?
C18 C17 Ni1 112.0(3) . . ?
C16 C17 H17 114.5 . . ?
C18 C17 H17 114.5 . . ?
Ni1 C17 H17 114.5 . . ?
C17 C18 C19 114.3(3) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 113.5(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C13 C20 C19 123.3(4) . . ?
C13 C20 Ni1 71.2(2) . . ?
C19 C20 Ni1 110.7(3) . . ?
C13 C20 H20 114.6 . . ?
C19 C20 H20 114.6 . . ?
Ni1 C20 H20 114.6 . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 P2 120.6(3) . . ?
C26 C21 P2 121.4(3) . . ?
C21 C22 C23 121.7(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.3(4) . . ?
C32 C27 P2 118.8(3) . . ?
C28 C27 P2 122.6(3) . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.2(4) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P2 120.8(3) . . ?
C34 C33 H33A 107.1 . . ?
P2 C33 H33A 107.1 . . ?
C34 C33 H33B 107.1 . . ?
P2 C33 H33B 107.1 . . ?
H33A C33 H33B 106.8 . . ?
C35 C34 N1 106.2(3) . . ?
C35 C34 C33 130.1(4) . . ?
N1 C34 C33 122.8(3) . . ?
C34 C35 C36 108.2(3) . . ?
C34 C35 H35 125.9 . . ?
C36 C35 H35 125.9 . . ?
C37 C36 C35 108.0(3) . . ?
C37 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
C36 C37 N1 106.1(3) . . ?
C36 C37 C38 131.0(3) . . ?
N1 C37 C38 122.8(3) . . ?
C37 C38 C51 108.6(3) . . ?
C37 C38 C45 109.6(3) . . ?
C51 C38 C45 110.6(3) . . ?
C37 C38 C39 110.1(3) . . ?
C51 C38 C39 107.6(3) . . ?
C45 C38 C39 110.4(3) . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 C38 120.3(4) . . ?
C44 C39 C38 121.8(4) . . ?
C39 C40 C41 121.1(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.5(5) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C46 C45 C50 116.6(4) . . ?
C46 C45 C38 122.2(4) . . ?
C50 C45 C38 121.2(4) . . ?
C47 C46 C45 122.2(5) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.3(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
C52 C51 N2 106.4(3) . . ?
C52 C51 C38 131.4(3) . . ?
N2 C51 C38 122.0(3) . . ?
C51 C52 C53 107.9(4) . . ?
C51 C52 H52 126.0 . . ?
C53 C52 H52 126.0 . . ?
C54 C53 C52 107.9(4) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
N2 C54 C53 106.3(3) . . ?
N2 C54 C55 120.9(3) . . ?
C53 C54 C55 132.7(3) . . ?
C54 C55 P1 119.1(3) . 3_755 ?
C54 C55 H55A 107.5 . . ?
P1 C55 H55A 107.5 3_755 . ?
C54 C55 H55B 107.5 . . ?
P1 C55 H55B 107.5 3_755 . ?
H55A C55 H55B 107.0 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 117.3(9) . . ?
C58 C57 C56 121.1(10) . . ?
C62 C57 C56 121.5(9) . . ?
C59 C58 C57 119.5(11) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 124.4(14) . . ?
C58 C59 H59 117.8 . . ?
C60 C59 H59 117.8 . . ?
C59 C60 C61 120.5(16) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 116.1(15) . . ?
C60 C61 H61 121.9 . . ?
C62 C61 H61 121.9 . . ?
C61 C62 C57 122.0(11) . . ?
C61 C62 H62 119.0 . . ?
C57 C62 H62 119.0 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C63 124.5(9) . . ?
C69 C64 C65 120.8(8) . . ?
C63 C64 C65 114.7(8) . . ?
C66 C65 C64 115.1(8) . . ?
C66 C65 H65 122.5 . . ?
C64 C65 H65 122.5 . . ?
C65 C66 C67 124.3(8) . . ?
C65 C66 H66 117.9 . . ?
C67 C66 H66 117.9 . . ?
C68 C67 C66 117.5(8) . . ?
C68 C67 H67 121.3 . . ?
C66 C67 H67 121.3 . . ?
C67 C68 C69 120.9(8) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C64 C69 C68 121.3(7) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C34 N1 C37 111.5(3) . . ?
C34 N1 H1 126(3) . . ?
C37 N1 H1 123(3) . . ?
C54 N2 C51 111.4(3) . . ?
C54 N2 H7 125(2) . . ?
C51 N2 H7 123(2) . . ?
C7 P1 C1 101.79(18) . . ?
C7 P1 C55 101.78(18) . 3_755 ?
C1 P1 C55 102.84(17) . 3_755 ?
C7 P1 Ni1 115.04(13) . . ?
C1 P1 Ni1 114.24(14) . . ?
C55 P1 Ni1 118.88(12) 3_755 . ?
C21 P2 C27 101.48(18) . . ?
C21 P2 C33 97.39(18) . . ?
C27 P2 C33 98.45(17) . . ?
C21 P2 Ni1 113.39(12) . . ?
C27 P2 Ni1 117.32(14) . . ?
C33 P2 Ni1 124.76(13) . . ?
C16 Ni1 C17 38.07(15) . . ?
C16 Ni1 C20 99.45(17) . . ?
C17 Ni1 C20 83.64(16) . . ?
C16 Ni1 C13 84.34(16) . . ?
C17 Ni1 C13 92.53(16) . . ?
C20 Ni1 C13 37.73(14) . . ?
C16 Ni1 P2 125.88(12) . . ?
C17 Ni1 P2 95.25(12) . . ?
C20 Ni1 P2 99.43(12) . . ?
C13 Ni1 P2 135.03(13) . . ?
C16 Ni1 P1 101.35(13) . . ?
C17 Ni1 P1 137.83(12) . . ?
C20 Ni1 P1 123.70(11) . . ?
C13 Ni1 P1 93.73(12) . . ?
P2 Ni1 P1 108.95(4) . . ?

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 0.6(6) . . . . ?
P1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
P1 C1 C6 C5 -179.3(3) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
P1 C7 C8 C9 172.3(4) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C11 C12 C7 1.5(8) . . . . ?
C8 C7 C12 C11 -1.4(6) . . . . ?
P1 C7 C12 C11 -173.4(4) . . . . ?
C20 C13 C14 C15 89.4(5) . . . . ?
Ni1 C13 C14 C15 8.8(5) . . . . ?
C13 C14 C15 C16 -24.8(5) . . . . ?
C14 C15 C16 C17 -52.0(5) . . . . ?
C14 C15 C16 Ni1 28.2(4) . . . . ?
C15 C16 C17 C18 -2.3(6) . . . . ?
Ni1 C16 C17 C18 -104.3(4) . . . . ?
C15 C16 C17 Ni1 101.9(4) . . . . ?
C16 C17 C18 C19 89.5(5) . . . . ?
Ni1 C17 C18 C19 9.0(5) . . . . ?
C17 C18 C19 C20 -23.5(5) . . . . ?
C14 C13 C20 C19 -0.6(6) . . . . ?
Ni1 C13 C20 C19 103.0(4) . . . . ?
C14 C13 C20 Ni1 -103.6(4) . . . . ?
C18 C19 C20 C13 -54.3(5) . . . . ?
C18 C19 C20 Ni1 26.3(4) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
P2 C21 C22 C23 -172.3(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C24 C25 C26 C21 -0.5(7) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
P2 C21 C26 C25 172.5(3) . . . . ?
C32 C27 C28 C29 -0.6(6) . . . . ?
P2 C27 C28 C29 173.3(3) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C28 C27 C32 C31 0.9(6) . . . . ?
P2 C27 C32 C31 -173.3(3) . . . . ?
C30 C31 C32 C27 -0.4(7) . . . . ?
P2 C33 C34 C35 -124.4(4) . . . . ?
P2 C33 C34 N1 68.4(5) . . . . ?
N1 C34 C35 C36 1.1(4) . . . . ?
C33 C34 C35 C36 -167.8(4) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 N1 -0.5(4) . . . . ?
C35 C36 C37 C38 -176.7(4) . . . . ?
C36 C37 C38 C51 -35.1(6) . . . . ?
N1 C37 C38 C51 149.2(4) . . . . ?
C36 C37 C38 C45 85.8(5) . . . . ?
N1 C37 C38 C45 -89.9(4) . . . . ?
C36 C37 C38 C39 -152.6(4) . . . . ?
N1 C37 C38 C39 31.7(5) . . . . ?
C37 C38 C39 C40 45.6(5) . . . . ?
C51 C38 C39 C40 -72.6(4) . . . . ?
C45 C38 C39 C40 166.7(4) . . . . ?
C37 C38 C39 C44 -134.6(4) . . . . ?
C51 C38 C39 C44 107.3(4) . . . . ?
C45 C38 C39 C44 -13.5(5) . . . . ?
C44 C39 C40 C41 -1.3(6) . . . . ?
C38 C39 C40 C41 178.5(4) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 C43 -0.1(8) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C39 -1.0(7) . . . . ?
C40 C39 C44 C43 1.5(6) . . . . ?
C38 C39 C44 C43 -178.3(4) . . . . ?
C37 C38 C45 C46 26.0(5) . . . . ?
C51 C38 C45 C46 145.6(4) . . . . ?
C39 C38 C45 C46 -95.4(4) . . . . ?
C37 C38 C45 C50 -155.6(3) . . . . ?
C51 C38 C45 C50 -35.9(5) . . . . ?
C39 C38 C45 C50 83.0(4) . . . . ?
C50 C45 C46 C47 -1.0(6) . . . . ?
C38 C45 C46 C47 177.6(4) . . . . ?
C45 C46 C47 C48 0.9(8) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C48 C49 C50 C45 -0.8(7) . . . . ?
C46 C45 C50 C49 0.9(6) . . . . ?
C38 C45 C50 C49 -177.6(4) . . . . ?
C37 C38 C51 C52 -95.6(5) . . . . ?
C45 C38 C51 C52 144.2(4) . . . . ?
C39 C38 C51 C52 23.5(6) . . . . ?
C37 C38 C51 N2 79.2(4) . . . . ?
C45 C38 C51 N2 -41.0(5) . . . . ?
C39 C38 C51 N2 -161.7(4) . . . . ?
N2 C51 C52 C53 0.0(5) . . . . ?
C38 C51 C52 C53 175.4(4) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C52 C53 C54 N2 -2.0(5) . . . . ?
C52 C53 C54 C55 174.5(4) . . . . ?
N2 C54 C55 P1 113.1(4) . . . 3_755 ?
C53 C54 C55 P1 -62.9(6) . . . 3_755 ?
C62 C57 C58 C59 0.1(13) . . . . ?
C56 C57 C58 C59 -178.2(10) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C61 -4(3) . . . . ?
C59 C60 C61 C62 4(2) . . . . ?
C60 C61 C62 C57 -2.6(19) . . . . ?
C58 C57 C62 C61 0.6(14) . . . . ?
C56 C57 C62 C61 178.9(10) . . . . ?
C69 C64 C65 C66 1.4(10) . . . . ?
C63 C64 C65 C66 178.3(7) . . . . ?
C64 C65 C66 C67 -0.3(11) . . . . ?
C65 C66 C67 C68 1.0(12) . . . . ?
C66 C67 C68 C69 -2.5(10) . . . . ?
C63 C64 C69 C68 -179.6(6) . . . . ?
C65 C64 C69 C68 -3.0(10) . . . . ?
C67 C68 C69 C64 3.7(10) . . . . ?
C35 C34 N1 C37 -1.4(4) . . . . ?
C33 C34 N1 C37 168.4(3) . . . . ?
C36 C37 N1 C34 1.2(4) . . . . ?
C38 C37 N1 C34 177.8(3) . . . . ?
C53 C54 N2 C51 2.1(5) . . . . ?
C55 C54 N2 C51 -174.9(3) . . . . ?
C52 C51 N2 C54 -1.3(5) . . . . ?
C38 C51 N2 C54 -177.3(3) . . . . ?
C12 C7 P1 C1 -148.8(3) . . . . ?
C8 C7 P1 C1 39.6(4) . . . . ?
C12 C7 P1 C55 -42.9(4) . . . 3_755 ?
C8 C7 P1 C55 145.6(3) . . . 3_755 ?
C12 C7 P1 Ni1 87.1(3) . . . . ?
C8 C7 P1 Ni1 -84.5(4) . . . . ?
C6 C1 P1 C7 41.7(4) . . . . ?
C2 C1 P1 C7 -137.5(3) . . . . ?
C6 C1 P1 C55 -63.5(4) . . . 3_755 ?
C2 C1 P1 C55 117.3(3) . . . 3_755 ?
C6 C1 P1 Ni1 166.3(3) . . . . ?
C2 C1 P1 Ni1 -12.9(3) . . . . ?
C22 C21 P2 C27 -147.0(3) . . . . ?
C26 C21 P2 C27 40.4(4) . . . . ?
C22 C21 P2 C33 -46.8(4) . . . . ?
C26 C21 P2 C33 140.6(3) . . . . ?
C22 C21 P2 Ni1 86.2(3) . . . . ?
C26 C21 P2 Ni1 -86.3(3) . . . . ?
C32 C27 P2 C21 -146.1(3) . . . . ?
C28 C27 P2 C21 40.0(4) . . . . ?
C32 C27 P2 C33 114.5(3) . . . . ?
C28 C27 P2 C33 -59.4(3) . . . . ?
C32 C27 P2 Ni1 -22.0(4) . . . . ?
C28 C27 P2 Ni1 164.1(3) . . . . ?
C34 C33 P2 C21 -155.7(3) . . . . ?
C34 C33 P2 C27 -52.9(3) . . . . ?
C34 C33 P2 Ni1 79.0(3) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_PNNPNi(Et)
_audit_block_doi                 10.5517/ccdc.csd.cc2h3ps3
_database_code_depnum_ccdc_archive 'CCDC 2297465'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT03163B 2023
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_PNNPNiEt            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: It can be due to the beemstop
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 N2 Ni P2'
_chemical_formula_weight         655.36

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'
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      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                   13.178(2)
_cell_length_b                   16.184(2)
_cell_length_c                   17.888(3)
_cell_angle_alpha                68.459(6)
_cell_angle_beta                 78.918(7)
_cell_angle_gamma                70.131(6)
_cell_volume                     3327.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    34375
_cell_measurement_theta_min      2.693
_cell_measurement_theta_max      27.273

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   0.6896
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5455
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34375
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.693
_diffrn_reflns_theta_max         27.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14719
_reflns_number_gt                10651
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0442P)²+1.5706P] 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         14719
_refine_ls_number_parameters     816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.19294(2) 0.81623(2) -0.01144(2) 0.03436(8) Uani 1 1 d . . . . .
P2 P 0.27286(5) 0.91615(4) -0.09335(3) 0.03758(13) Uani 1 1 d . . . . .
P1 P 0.21559(5) 0.81641(4) 0.10512(3) 0.03712(13) Uani 1 1 d . . . . .
N1 N 0.12684(14) 0.72403(12) 0.05124(11) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.16799(15) 0.80644(13) -0.10762(11) 0.0386(4) Uani 1 1 d . . . . .
C22 C 0.41322(18) 0.85602(16) -0.11488(15) 0.0438(5) Uani 1 1 d . . . . .
C5 C 0.10495(18) 0.65900(15) 0.02914(14) 0.0410(5) Uani 1 1 d . . . . .
C34 C 0.33615(19) 0.72859(17) 0.14920(15) 0.0460(5) Uani 1 1 d . . . . .
C28 C 0.21411(18) 0.91763(16) 0.12721(13) 0.0395(5) Uani 1 1 d . . . . .
C16 C 0.26870(18) 1.02523(16) -0.08417(13) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.09276(18) 0.70982(17) 0.13155(13) 0.0408(5) Uani 1 1 d . . . . .
C14 C 0.17324(18) 0.87276(16) -0.18178(13) 0.0410(5) Uani 1 1 d . . . . .
C15 C 0.2046(2) 0.95415(17) -0.18489(14) 0.0463(6) Uani 1 1 d . . . . .
H15A H 0.141196 1.007152 -0.186116 0.056 Uiso 1 1 calc R U . . .
H15B H 0.252854 0.971376 -0.232323 0.056 Uiso 1 1 calc R U . . .
C11 C 0.14076(19) 0.73695(16) -0.11883(14) 0.0421(5) Uani 1 1 d . . . . .
C13 C 0.1497(2) 0.84746(18) -0.23962(14) 0.0478(6) Uani 1 1 d . . . . .
H13 H 0.147386 0.880614 -0.294456 0.057 Uiso 1 1 calc R U . . .
C1 C 0.10389(19) 0.77614(18) 0.16719(14) 0.0453(6) Uani 1 1 d . . . . .
H1A H 0.120653 0.745174 0.223073 0.054 Uiso 1 1 calc R U . . .
H1B H 0.038041 0.827465 0.164139 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1710(2) 1.07701(17) -0.05657(15) 0.0490(6) Uani 1 1 d . . . . .
H21 H 0.113435 1.051900 -0.038129 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3528(2) 1.06423(18) -0.11209(16) 0.0534(6) Uani 1 1 d . . . . .
H17 H 0.418283 1.031447 -0.132152 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1403(2) 0.64665(16) -0.05251(14) 0.0462(6) Uani 1 1 d . . . . .
C3 C 0.0498(2) 0.63790(17) 0.16032(14) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.020737 0.614539 0.212590 0.057 Uiso 1 1 calc R U . . .
C29 C 0.3097(2) 0.93466(18) 0.12824(17) 0.0555(7) Uani 1 1 d . . . . .
H29 H 0.375523 0.893366 0.118298 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0577(2) 0.60533(17) 0.09571(15) 0.0495(6) Uani 1 1 d . . . . .
H4 H 0.034795 0.556052 0.097832 0.059 Uiso 1 1 calc R U . . .
C33 C 0.1182(2) 0.98140(19) 0.14145(17) 0.0555(7) Uani 1 1 d . . . . .
H33 H 0.052844 0.971962 0.140118 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4907(2) 0.84058(19) -0.06509(17) 0.0560(7) Uani 1 1 d . . . . .
H27 H 0.471569 0.864709 -0.022806 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3082(2) 1.0121(2) 0.1438(2) 0.0662(8) Uani 1 1 d . . . . .
H30 H 0.373115 1.022971 0.143648 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1580(2) 1.16488(19) -0.05607(17) 0.0588(7) Uani 1 1 d . . . . .
H20 H 0.091986 1.199018 -0.037862 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1294(2) 0.76105(18) -0.19975(15) 0.0509(6) Uani 1 1 d . . . . .
H12 H 0.111547 0.726302 -0.223846 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2429(3) 1.20163(19) -0.08253(18) 0.0641(8) Uani 1 1 d . . . . .
H19 H 0.234833 1.260649 -0.081685 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3397(2) 1.1518(2) -0.11026(18) 0.0634(7) Uani 1 1 d . . . . .
H18 H 0.397167 1.177165 -0.128000 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0639(3) 0.60307(19) -0.07136(17) 0.0641(8) Uani 1 1 d . . . . .
H7A H 0.089585 0.592968 -0.122791 0.077 Uiso 1 1 calc R U . . .
H7B H 0.069420 0.542669 -0.030616 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4434(2) 0.8191(2) -0.17688(19) 0.0682(8) Uani 1 1 d . . . . .
H23 H 0.391866 0.827547 -0.210117 0.082 Uiso 1 1 calc R U . . .
C35 C 0.4155(2) 0.6830(2) 0.1038(2) 0.0677(8) Uani 1 1 d . . . . .
H35 H 0.406289 0.694535 0.050243 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1172(2) 1.0585(2) 0.15752(19) 0.0676(8) Uani 1 1 d . . . . .
H32 H 0.051689 1.100433 0.166981 0.081 Uiso 1 1 calc R U . . .
C39 C 0.3502(3) 0.7081(2) 0.22975(18) 0.0653(8) Uani 1 1 d . . . . .
H39 H 0.296884 0.738730 0.260859 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2125(3) 1.0735(2) 0.15962(19) 0.0672(8) Uani 1 1 d . . . . .
H31 H 0.212276 1.124794 0.171635 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0534(3) 0.6588(2) -0.07475(19) 0.0744(9) Uani 1 1 d . . . . .
H8A H -0.060115 0.719963 -0.112987 0.112 Uiso 1 1 calc R U . . .
H8B H -0.082399 0.663454 -0.022449 0.112 Uiso 1 1 calc R U . . .
H8C H -0.092568 0.628686 -0.090967 0.112 Uiso 1 1 calc R U . . .
C26 C 0.5962(2) 0.7897(2) -0.0777(2) 0.0734(9) Uani 1 1 d . . . . .
H26 H 0.647542 0.778946 -0.043400 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5501(3) 0.7695(3) -0.1899(2) 0.0910(12) Uani 1 1 d . . . . .
H24 H 0.570498 0.745916 -0.232516 0.109 Uiso 1 1 calc R U . . .
C38 C 0.4415(3) 0.6432(2) 0.2640(3) 0.0876(11) Uani 1 1 d . . . . .
H38 H 0.449326 0.628536 0.318319 0.105 Uiso 1 1 calc R U . . .
C25 C 0.6257(3) 0.7552(3) -0.1397(3) 0.0878(11) Uani 1 1 d . . . . .
H25 H 0.697263 0.721785 -0.148303 0.105 Uiso 1 1 calc R U . . .
C37 C 0.5204(3) 0.6007(3) 0.2177(3) 0.1031(15) Uani 1 1 d . . . . .
H37 H 0.583091 0.557803 0.240707 0.124 Uiso 1 1 calc R U . . .
C36 C 0.5098(3) 0.6196(3) 0.1381(3) 0.0999(13) Uani 1 1 d . . . . .
H36 H 0.565131 0.590355 0.107137 0.120 Uiso 1 1 calc R U . . .
C9' C 0.2488(15) 0.5709(11) -0.0549(11) 0.062(3) Uani 0.553 1 d . . P A 2
H9'A H 0.241906 0.511778 -0.017135 0.074 Uiso 0.553 1 calc R U P A 2
H9'B H 0.264575 0.565391 -0.108387 0.074 Uiso 0.553 1 calc R U P A 2
C10 C 0.3410(6) 0.5902(5) -0.0346(5) 0.096(2) Uani 0.553 1 d . . P A 2
H10A H 0.348479 0.648602 -0.071772 0.143 Uiso 0.553 1 calc R U P A 2
H10B H 0.406366 0.541555 -0.038227 0.143 Uiso 0.553 1 calc R U P A 2
H10C H 0.327530 0.592938 0.019242 0.143 Uiso 0.553 1 calc R U P A 2
C9 C 0.2656(18) 0.5893(12) -0.0463(12) 0.062(4) Uani 0.447 1 d . . P A 1
H9A H 0.293380 0.576915 -0.096655 0.074 Uiso 0.447 1 calc R U P A 1
H9B H 0.303729 0.628531 -0.041119 0.074 Uiso 0.447 1 calc R U P A 1
C10' C 0.2931(7) 0.4982(6) 0.0218(5) 0.110(3) Uani 0.447 1 d . . P A 1
H10D H 0.284267 0.510123 0.071811 0.165 Uiso 0.447 1 calc R U P A 1
H10E H 0.366733 0.463260 0.012788 0.165 Uiso 0.447 1 calc R U P A 1
H10F H 0.245742 0.463335 0.024199 0.165 Uiso 0.447 1 calc R U P A 1
Ni1A Ni 0.18556(2) 0.30681(2) 0.49587(2) 0.03560(8) Uani 1 1 d . . . B 1
P1A P 0.20715(5) 0.29834(4) 0.61584(3) 0.03766(13) Uani 1 1 d . . . B 1
P2A P 0.26590(5) 0.40939(4) 0.42017(4) 0.04213(14) Uani 1 1 d . . . B 1
N1A N 0.12049(15) 0.21169(13) 0.55200(11) 0.0396(4) Uani 1 1 d . . . B 1
N2A N 0.16540(15) 0.30351(13) 0.39549(11) 0.0405(4) Uani 1 1 d . . . B 1
C28A C 0.18521(18) 0.39528(16) 0.65048(14) 0.0413(5) Uani 1 1 d . . . B 1
C34A C 0.3374(2) 0.21564(17) 0.64634(14) 0.0458(5) Uani 1 1 d . . . B 1
C2A C 0.08758(19) 0.18921(17) 0.63283(14) 0.0441(5) Uani 1 1 d . . . B 1
C5A C 0.1006(2) 0.15067(16) 0.52344(15) 0.0465(6) Uani 1 1 d . . . B 1
C29A C 0.11646(19) 0.48060(17) 0.61015(15) 0.0476(6) Uani 1 1 d . . . B 1
H29A H 0.089316 0.488554 0.562869 0.057 Uiso 1 1 calc R U . B 1
C16A C 0.2710(2) 0.50878(18) 0.44259(15) 0.0482(6) Uani 1 1 d . . . B 1
C22A C 0.4055(2) 0.3525(2) 0.39303(17) 0.0545(7) Uani 1 1 d . . . B 1
C14A C 0.1741(2) 0.37345(17) 0.32413(14) 0.0467(6) Uani 1 1 d . . . B 1
C11A C 0.1385(2) 0.23846(17) 0.37786(14) 0.0458(5) Uani 1 1 d . . . B 1
C1A C 0.1053(2) 0.24361(19) 0.67796(14) 0.0491(6) Uani 1 1 d . . . B 1
H1AA H 0.130972 0.203057 0.730287 0.059 Uiso 1 1 calc R U . B 1
H1AB H 0.038656 0.290284 0.685756 0.059 Uiso 1 1 calc R U . B 1
C33A C 0.2220(2) 0.38397(19) 0.72223(16) 0.0553(6) Uani 1 1 d . . . B 1
H33A H 0.267169 0.326766 0.750588 0.066 Uiso 1 1 calc R U . B 1
C39A C 0.3537(2) 0.12282(19) 0.65694(17) 0.0616(7) Uani 1 1 d . . . B 1
H39A H 0.296137 0.103558 0.653775 0.074 Uiso 1 1 calc R U . B 1
C6A C 0.1321(2) 0.14655(17) 0.43904(16) 0.0520(6) Uani 1 1 d . . . B 1
C13A C 0.1536(2) 0.3533(2) 0.26204(15) 0.0566(7) Uani 1 1 d . . . B 1
H13A H 0.154590 0.389143 0.207813 0.068 Uiso 1 1 calc R U . B 1
C30A C 0.0878(2) 0.55419(19) 0.63963(19) 0.0596(7) Uani 1 1 d . . . B 1
H30A H 0.042578 0.611630 0.611773 0.072 Uiso 1 1 calc R U . B 1
C15A C 0.1958(2) 0.45557(19) 0.32870(15) 0.0570(7) Uani 1 1 d . . . B 1
H15C H 0.128909 0.503913 0.332454 0.068 Uiso 1 1 calc R U . B 1
H15D H 0.240934 0.480675 0.281979 0.068 Uiso 1 1 calc R U . B 1
C32A C 0.1918(2) 0.4575(2) 0.75173(19) 0.0657(8) Uani 1 1 d . . . B 1
H32A H 0.216239 0.449438 0.800120 0.079 Uiso 1 1 calc R U . B 1
C31A C 0.1264(2) 0.5419(2) 0.7102(2) 0.0678(8) Uani 1 1 d . . . B 1
H31A H 0.107865 0.591450 0.729762 0.081 Uiso 1 1 calc R U . B 1
C12A C 0.1307(2) 0.26811(19) 0.29565(15) 0.0566(7) Uani 1 1 d . . . B 1
H12A H 0.113360 0.236978 0.267652 0.068 Uiso 1 1 calc R U . B 1
C21A C 0.3496(2) 0.4983(2) 0.48965(19) 0.0641(8) Uani 1 1 d . . . B 1
H21A H 0.402271 0.441360 0.506810 0.077 Uiso 1 1 calc R U . B 1
C4A C 0.0553(2) 0.09172(19) 0.58714(16) 0.0610(7) Uani 1 1 d . . . B 1
H4A H 0.033781 0.043610 0.584938 0.073 Uiso 1 1 calc R U . B 1
C35A C 0.4243(2) 0.2428(2) 0.6507(2) 0.0690(8) Uani 1 1 d . . . B 1
H35A H 0.415170 0.304759 0.643519 0.083 Uiso 1 1 calc R U . B 1
C3A C 0.0470(2) 0.11638(19) 0.65588(16) 0.0584(7) Uani 1 1 d . . . B 1
H3A H 0.019041 0.088236 0.707287 0.070 Uiso 1 1 calc R U . B 1
C17A C 0.1936(2) 0.59474(19) 0.41857(18) 0.0631(7) Uani 1 1 d . . . B 1
H17A H 0.139750 0.603103 0.387391 0.076 Uiso 1 1 calc R U . B 1
C7A C 0.0482(3) 0.1144(2) 0.41536(18) 0.0684(8) Uani 1 1 d . . . B 1
H7AA H 0.068747 0.112026 0.360946 0.082 Uiso 1 1 calc R U . B 1
H7AB H 0.051919 0.051643 0.450858 0.082 Uiso 1 1 calc R U . B 1
C19A C 0.2737(3) 0.6558(3) 0.4861(2) 0.0863(11) Uani 1 1 d . . . B 1
H19A H 0.275015 0.705087 0.500584 0.104 Uiso 1 1 calc R U . B 1
C8A C -0.0670(3) 0.1743(2) 0.4189(2) 0.0769(9) Uani 1 1 d . . . B 1
H8AA H -0.072749 0.235997 0.382060 0.115 Uiso 1 1 calc R U . B 1
H8AB H -0.088966 0.176643 0.472648 0.115 Uiso 1 1 calc R U . B 1
H8AC H -0.113017 0.148577 0.404272 0.115 Uiso 1 1 calc R U . B 1
C20A C 0.3504(3) 0.5715(3) 0.5112(2) 0.0803(10) Uani 1 1 d . . . B 1
H20A H 0.403441 0.563582 0.542961 0.096 Uiso 1 1 calc R U . B 1
C18A C 0.1948(3) 0.6679(2) 0.4398(2) 0.0800(10) Uani 1 1 d . . . B 1
H18A H 0.142499 0.725132 0.422908 0.096 Uiso 1 1 calc R U . B 1
C27A C 0.4574(3) 0.2651(3) 0.4405(2) 0.0844(10) Uani 1 1 d . . . B 1
H27A H 0.421347 0.234865 0.487048 0.101 Uiso 1 1 calc R U . B 1
C23A C 0.4592(3) 0.3946(3) 0.3242(2) 0.0998(13) Uani 1 1 d . . . B 1
H23A H 0.424803 0.453488 0.290718 0.120 Uiso 1 1 calc R U . B 1
C9A C 0.2416(3) 0.0711(2) 0.4362(2) 0.0852(10) Uani 1 1 d . . . B 1
H9AA H 0.234317 0.012268 0.474210 0.102 Uiso 1 1 calc R U . B 1
H9AB H 0.255103 0.065239 0.382837 0.102 Uiso 1 1 calc R U . B 1
C38A C 0.4543(3) 0.0589(2) 0.6721(2) 0.0817(10) Uani 1 1 d . . . B 1
H38A H 0.464233 -0.003302 0.679754 0.098 Uiso 1 1 calc R U . B 1
C37A C 0.5396(3) 0.0869(3) 0.6760(2) 0.0933(13) Uani 1 1 d . . . B 1
H37A H 0.607657 0.043932 0.685709 0.112 Uiso 1 1 calc R U . B 1
C36A C 0.5247(3) 0.1780(3) 0.6656(2) 0.0914(12) Uani 1 1 d . . . B 1
H36A H 0.582792 0.196715 0.668543 0.110 Uiso 1 1 calc R U . B 1
C10A C 0.3352(3) 0.0855(3) 0.4534(3) 0.1202(16) Uani 1 1 d . . . B 1
H10G H 0.346203 0.141883 0.414659 0.180 Uiso 1 1 calc R U . B 1
H10H H 0.397609 0.034052 0.450586 0.180 Uiso 1 1 calc R U . B 1
H10I H 0.324282 0.090106 0.506540 0.180 Uiso 1 1 calc R U . B 1
C25A C 0.6156(3) 0.2638(4) 0.3518(4) 0.1168(17) Uani 1 1 d . . . B 1
H25A H 0.686704 0.234005 0.337759 0.140 Uiso 1 1 calc R U . B 1
C24A C 0.5655(4) 0.3493(4) 0.3042(3) 0.1260(18) Uani 1 1 d . . . B 1
H24A H 0.602264 0.378365 0.257472 0.151 Uiso 1 1 calc R U . B 1
C26A C 0.5638(3) 0.2214(3) 0.4195(3) 0.1187(16) Uani 1 1 d . . . B 1
H26A H 0.599220 0.162525 0.452433 0.142 Uiso 1 1 calc R U . B 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 N1 1.8767(18) . ?
Ni1 N2 1.8831(18) . ?
Ni1 P1 2.1636(7) . ?
Ni1 P2 2.1669(7) . ?
P2 C16 1.814(2) . ?
P2 C22 1.815(2) . ?
P2 C15 1.822(2) . ?
P1 C34 1.814(2) . ?
P1 C28 1.814(2) . ?
P1 C1 1.821(2) . ?
N1 C2 1.378(3) . ?
N1 C5 1.379(3) . ?
N2 C14 1.374(3) . ?
N2 C11 1.379(3) . ?
C22 C23 1.379(4) . ?
C22 C27 1.383(3) . ?
C5 C4 1.373(3) . ?
C5 C6 1.510(3) . ?
C34 C35 1.374(4) . ?
C34 C39 1.389(4) . ?
C28 C29 1.383(3) . ?
C28 C33 1.382(3) . ?
C16 C17 1.381(3) . ?
C16 C21 1.389(3) . ?
C2 C3 1.355(3) . ?
C2 C1 1.492(3) . ?
C14 C13 1.362(3) . ?
C14 C15 1.489(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 C12 1.378(3) . ?
C11 C6 1.508(3) . ?
C13 C12 1.408(3) . ?
C13 H13 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C21 C20 1.377(4) . ?
C21 H21 0.9300 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C6 C9' 1.540(19) . ?
C6 C7 1.554(4) . ?
C6 C9 1.60(2) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9300 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9300 . ?
C4 H4 0.9300 . ?
C33 C32 1.375(4) . ?
C33 H33 0.9300 . ?
C27 C26 1.378(4) . ?
C27 H27 0.9300 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9300 . ?
C20 C19 1.368(4) . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C19 C18 1.370(4) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C7 C8 1.501(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9300 . ?
C32 C31 1.367(4) . ?
C32 H32 0.9300 . ?
C39 C38 1.370(4) . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 C25 1.354(5) . ?
C26 H26 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C38 C37 1.356(6) . ?
C38 H38 0.9300 . ?
C25 H25 0.9300 . ?
C37 C36 1.368(6) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C9' C10 1.488(14) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 C10' 1.51(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
Ni1A N1A 1.8827(18) . ?
Ni1A N2A 1.8869(18) . ?
Ni1A P1A 2.1675(7) . ?
Ni1A P2A 2.1688(7) . ?
P1A C28A 1.807(2) . ?
P1A C34A 1.816(2) . ?
P1A C1A 1.826(2) . ?
P2A C15A 1.817(3) . ?
P2A C22A 1.817(3) . ?
P2A C16A 1.819(3) . ?
N1A C2A 1.375(3) . ?
N1A C5A 1.379(3) . ?
N2A C11A 1.369(3) . ?
N2A C14A 1.377(3) . ?
C28A C29A 1.385(3) . ?
C28A C33A 1.387(3) . ?
C34A C35A 1.383(4) . ?
C34A C39A 1.388(4) . ?
C2A C3A 1.354(3) . ?
C2A C1A 1.488(3) . ?
C5A C4A 1.376(3) . ?
C5A C6A 1.507(3) . ?
C29A C30A 1.385(3) . ?
C29A H29A 0.9300 . ?
C16A C21A 1.387(4) . ?
C16A C17A 1.387(4) . ?
C22A C23A 1.363(4) . ?
C22A C27A 1.369(4) . ?
C14A C13A 1.362(3) . ?
C14A C15A 1.484(4) . ?
C11A C12A 1.382(3) . ?
C11A C6A 1.507(3) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C33A C32A 1.383(4) . ?
C33A H33A 0.9300 . ?
C39A C38A 1.380(4) . ?
C39A H39A 0.9300 . ?
C6A C9A 1.548(4) . ?
C6A C7A 1.552(4) . ?
C13A C12A 1.398(4) . ?
C13A H13A 0.9300 . ?
C30A C31A 1.373(4) . ?
C30A H30A 0.9300 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C32A C31A 1.364(4) . ?
C32A H32A 0.9300 . ?
C31A H31A 0.9300 . ?
C12A H12A 0.9300 . ?
C21A C20A 1.378(4) . ?
C21A H21A 0.9300 . ?
C4A C3A 1.401(4) . ?
C4A H4A 0.9300 . ?
C35A C36A 1.381(4) . ?
C35A H35A 0.9300 . ?
C3A H3A 0.9300 . ?
C17A C18A 1.376(4) . ?
C17A H17A 0.9300 . ?
C7A C8A 1.503(4) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C19A C20A 1.369(5) . ?
C19A C18A 1.371(5) . ?
C19A H19A 0.9300 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C20A H20A 0.9300 . ?
C18A H18A 0.9300 . ?
C27A C26A 1.387(4) . ?
C27A H27A 0.9300 . ?
C23A C24A 1.389(5) . ?
C23A H23A 0.9300 . ?
C9A C10A 1.436(5) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C38A C37A 1.369(5) . ?
C38A H38A 0.9300 . ?
C37A C36A 1.365(5) . ?
C37A H37A 0.9300 . ?
C36A H36A 0.9300 . ?
C10A H10G 0.9600 . ?
C10A H10H 0.9600 . ?
C10A H10I 0.9600 . ?
C25A C26A 1.339(6) . ?
C25A C24A 1.344(6) . ?
C25A H25A 0.9300 . ?
C24A H24A 0.9300 . ?
C26A H26A 0.9300 . ?

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
N1 Ni1 N2 91.59(8) . . ?
N1 Ni1 P1 82.99(6) . . ?
N2 Ni1 P1 174.56(6) . . ?
N1 Ni1 P2 174.13(6) . . ?
N2 Ni1 P2 83.12(6) . . ?
P1 Ni1 P2 102.27(3) . . ?
C16 P2 C22 107.69(11) . . ?
C16 P2 C15 102.59(11) . . ?
C22 P2 C15 106.96(12) . . ?
C16 P2 Ni1 126.80(8) . . ?
C22 P2 Ni1 109.34(8) . . ?
C15 P2 Ni1 101.57(8) . . ?
C34 P1 C28 103.50(11) . . ?
C34 P1 C1 104.55(12) . . ?
C28 P1 C1 106.86(11) . . ?
C34 P1 Ni1 113.52(9) . . ?
C28 P1 Ni1 125.13(8) . . ?
C1 P1 Ni1 101.45(8) . . ?
C2 N1 C5 107.78(18) . . ?
C2 N1 Ni1 123.37(15) . . ?
C5 N1 Ni1 128.84(15) . . ?
C14 N2 C11 107.38(19) . . ?
C14 N2 Ni1 123.46(15) . . ?
C11 N2 Ni1 129.16(16) . . ?
C23 C22 C27 118.8(2) . . ?
C23 C22 P2 121.1(2) . . ?
C27 C22 P2 119.95(19) . . ?
C4 C5 N1 107.8(2) . . ?
C4 C5 C6 128.5(2) . . ?
N1 C5 C6 123.4(2) . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 P1 121.1(2) . . ?
C39 C34 P1 119.8(2) . . ?
C29 C28 C33 117.8(2) . . ?
C29 C28 P1 120.70(18) . . ?
C33 C28 P1 121.52(18) . . ?
C17 C16 C21 118.5(2) . . ?
C17 C16 P2 123.41(18) . . ?
C21 C16 P2 117.62(18) . . ?
C3 C2 N1 109.6(2) . . ?
C3 C2 C1 133.6(2) . . ?
N1 C2 C1 116.77(19) . . ?
C13 C14 N2 110.2(2) . . ?
C13 C14 C15 132.8(2) . . ?
N2 C14 C15 117.0(2) . . ?
C14 C15 P2 105.22(16) . . ?
C14 C15 H15A 110.7 . . ?
P2 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
P2 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C12 C11 N2 108.1(2) . . ?
C12 C11 C6 128.7(2) . . ?
N2 C11 C6 122.7(2) . . ?
C14 C13 C12 106.2(2) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
C2 C1 P1 103.65(15) . . ?
C2 C1 H1A 111.0 . . ?
P1 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
P1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C9' C6 C11 111.2(7) . . ?
C9' C6 C5 113.8(7) . . ?
C11 C6 C5 112.47(19) . . ?
C9' C6 C7 99.8(4) . . ?
C11 C6 C7 109.5(2) . . ?
C5 C6 C7 109.3(2) . . ?
C11 C6 C9 103.7(7) . . ?
C5 C6 C9 103.7(7) . . ?
C7 C6 C9 118.0(5) . . ?
C2 C3 C4 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
C32 C33 C28 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C26 C27 C22 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C11 C12 C13 108.1(2) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C8 C7 C6 115.9(2) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C38 C39 C34 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C37 C38 C39 119.3(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C10 C9' C6 113.3(8) . . ?
C10 C9' H9'A 108.9 . . ?
C6 C9' H9'A 108.9 . . ?
C10 C9' H9'B 108.9 . . ?
C6 C9' H9'B 108.9 . . ?
H9'A C9' H9'B 107.7 . . ?
C9' C10 H10A 109.5 . . ?
C9' C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9' C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10' C9 C6 116.5(12) . . ?
C10' C9 H9A 108.2 . . ?
C6 C9 H9A 108.2 . . ?
C10' C9 H9B 108.2 . . ?
C6 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N1A Ni1A N2A 91.59(8) . . ?
N1A Ni1A P1A 83.66(6) . . ?
N2A Ni1A P1A 174.94(6) . . ?
N1A Ni1A P2A 173.40(6) . . ?
N2A Ni1A P2A 82.59(6) . . ?
P1A Ni1A P2A 102.05(3) . . ?
C28A P1A C34A 108.24(11) . . ?
C28A P1A C1A 102.69(11) . . ?
C34A P1A C1A 106.04(12) . . ?
C28A P1A Ni1A 126.28(8) . . ?
C34A P1A Ni1A 109.12(8) . . ?
C1A P1A Ni1A 102.47(8) . . ?
C15A P2A C22A 105.97(13) . . ?
C15A P2A C16A 106.73(13) . . ?
C22A P2A C16A 105.01(12) . . ?
C15A P2A Ni1A 101.19(9) . . ?
C22A P2A Ni1A 110.29(10) . . ?
C16A P2A Ni1A 126.08(8) . . ?
C2A N1A C5A 107.61(19) . . ?
C2A N1A Ni1A 123.88(15) . . ?
C5A N1A Ni1A 128.46(16) . . ?
C11A N2A C14A 107.4(2) . . ?
C11A N2A Ni1A 129.90(16) . . ?
C14A N2A Ni1A 122.64(16) . . ?
C29A C28A C33A 118.8(2) . . ?
C29A C28A P1A 118.48(18) . . ?
C33A C28A P1A 122.02(19) . . ?
C35A C34A C39A 118.7(3) . . ?
C35A C34A P1A 122.5(2) . . ?
C39A C34A P1A 118.4(2) . . ?
C3A C2A N1A 109.9(2) . . ?
C3A C2A C1A 132.6(2) . . ?
N1A C2A C1A 117.5(2) . . ?
C4A C5A N1A 107.4(2) . . ?
C4A C5A C6A 127.5(2) . . ?
N1A C5A C6A 124.9(2) . . ?
C28A C29A C30A 120.6(2) . . ?
C28A C29A H29A 119.7 . . ?
C30A C29A H29A 119.7 . . ?
C21A C16A C17A 117.9(3) . . ?
C21A C16A P2A 120.0(2) . . ?
C17A C16A P2A 122.0(2) . . ?
C23A C22A C27A 118.9(3) . . ?
C23A C22A P2A 120.9(3) . . ?
C27A C22A P2A 120.2(2) . . ?
C13A C14A N2A 109.7(2) . . ?
C13A C14A C15A 132.8(2) . . ?
N2A C14A C15A 117.3(2) . . ?
N2A C11A C12A 108.3(2) . . ?
N2A C11A C6A 123.5(2) . . ?
C12A C11A C6A 127.9(2) . . ?
C2A C1A P1A 105.59(16) . . ?
C2A C1A H1AA 110.6 . . ?
P1A C1A H1AA 110.6 . . ?
C2A C1A H1AB 110.6 . . ?
P1A C1A H1AB 110.6 . . ?
H1AA C1A H1AB 108.8 . . ?
C32A C33A C28A 120.2(3) . . ?
C32A C33A H33A 119.9 . . ?
C28A C33A H33A 119.9 . . ?
C38A C39A C34A 120.6(3) . . ?
C38A C39A H39A 119.7 . . ?
C34A C39A H39A 119.7 . . ?
C5A C6A C11A 112.99(19) . . ?
C5A C6A C9A 110.3(2) . . ?
C11A C6A C9A 109.7(2) . . ?
C5A C6A C7A 108.8(2) . . ?
C11A C6A C7A 109.3(2) . . ?
C9A C6A C7A 105.5(2) . . ?
C14A C13A C12A 106.7(2) . . ?
C14A C13A H13A 126.7 . . ?
C12A C13A H13A 126.7 . . ?
C31A C30A C29A 119.7(3) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C14A C15A P2A 103.50(17) . . ?
C14A C15A H15C 111.1 . . ?
P2A C15A H15C 111.1 . . ?
C14A C15A H15D 111.1 . . ?
P2A C15A H15D 111.1 . . ?
H15C C15A H15D 109.0 . . ?
C31A C32A C33A 120.3(3) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A H32A 119.8 . . ?
C32A C31A C30A 120.4(3) . . ?
C32A C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C11A C12A C13A 107.9(2) . . ?
C11A C12A H12A 126.1 . . ?
C13A C12A H12A 126.1 . . ?
C20A C21A C16A 120.6(3) . . ?
C20A C21A H21A 119.7 . . ?
C16A C21A H21A 119.7 . . ?
C5A C4A C3A 108.5(2) . . ?
C5A C4A H4A 125.8 . . ?
C3A C4A H4A 125.8 . . ?
C36A C35A C34A 120.0(3) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C2A C3A C4A 106.6(2) . . ?
C2A C3A H3A 126.7 . . ?
C4A C3A H3A 126.7 . . ?
C18A C17A C16A 121.5(3) . . ?
C18A C17A H17A 119.3 . . ?
C16A C17A H17A 119.3 . . ?
C8A C7A C6A 115.4(2) . . ?
C8A C7A H7AA 108.4 . . ?
C6A C7A H7AA 108.4 . . ?
C8A C7A H7AB 108.4 . . ?
C6A C7A H7AB 108.4 . . ?
H7AA C7A H7AB 107.5 . . ?
C20A C19A C18A 120.2(3) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C19A C20A C21A 120.3(3) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C19A C18A C17A 119.5(3) . . ?
C19A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C22A C27A C26A 120.2(4) . . ?
C22A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
C22A C23A C24A 119.9(4) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C10A C9A C6A 117.1(3) . . ?
C10A C9A H9AA 108.0 . . ?
C6A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
C6A C9A H9AB 108.0 . . ?
H9AA C9A H9AB 107.3 . . ?
C37A C38A C39A 120.0(3) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C36A C37A C38A 119.9(3) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C36A C35A 120.8(3) . . ?
C37A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C9A C10A H10G 109.5 . . ?
C9A C10A H10H 109.5 . . ?
H10G C10A H10H 109.5 . . ?
C9A C10A H10I 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
C26A C25A C24A 120.3(4) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C24A C23A 120.5(4) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C25A C26A C27A 120.2(4) . . ?
C25A C26A H26A 119.9 . . ?
C27A C26A H26A 119.9 . . ?

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
N2 Ni1 N1 C2 -163.68(18) . . . . ?
P1 Ni1 N1 C2 16.84(17) . . . . ?
N2 Ni1 N1 C5 17.6(2) . . . . ?
P1 Ni1 N1 C5 -161.92(19) . . . . ?
N1 Ni1 N2 C14 163.13(18) . . . . ?
P2 Ni1 N2 C14 -19.42(17) . . . . ?
N1 Ni1 N2 C11 -15.9(2) . . . . ?
P2 Ni1 N2 C11 161.6(2) . . . . ?
C16 P2 C22 C23 -131.3(2) . . . . ?
C15 P2 C22 C23 -21.7(3) . . . . ?
Ni1 P2 C22 C23 87.6(2) . . . . ?
C16 P2 C22 C27 53.5(2) . . . . ?
C15 P2 C22 C27 163.1(2) . . . . ?
Ni1 P2 C22 C27 -87.6(2) . . . . ?
C2 N1 C5 C4 0.0(3) . . . . ?
Ni1 N1 C5 C4 178.93(16) . . . . ?
C2 N1 C5 C6 -174.0(2) . . . . ?
Ni1 N1 C5 C6 4.9(3) . . . . ?
C28 P1 C34 C35 -124.5(2) . . . . ?
C1 P1 C34 C35 123.8(2) . . . . ?
Ni1 P1 C34 C35 14.1(2) . . . . ?
C28 P1 C34 C39 54.1(2) . . . . ?
C1 P1 C34 C39 -57.6(2) . . . . ?
Ni1 P1 C34 C39 -167.32(18) . . . . ?
C34 P1 C28 C29 34.4(2) . . . . ?
C1 P1 C28 C29 144.5(2) . . . . ?
Ni1 P1 C28 C29 -97.7(2) . . . . ?
C34 P1 C28 C33 -147.3(2) . . . . ?
C1 P1 C28 C33 -37.3(2) . . . . ?
Ni1 P1 C28 C33 80.6(2) . . . . ?
C22 P2 C16 C17 16.9(2) . . . . ?
C15 P2 C16 C17 -95.7(2) . . . . ?
Ni1 P2 C16 C17 149.21(18) . . . . ?
C22 P2 C16 C21 -171.17(18) . . . . ?
C15 P2 C16 C21 76.2(2) . . . . ?
Ni1 P2 C16 C21 -38.9(2) . . . . ?
C5 N1 C2 C3 -0.2(3) . . . . ?
Ni1 N1 C2 C3 -179.19(16) . . . . ?
C5 N1 C2 C1 -177.1(2) . . . . ?
Ni1 N1 C2 C1 3.9(3) . . . . ?
C11 N2 C14 C13 0.3(3) . . . . ?
Ni1 N2 C14 C13 -178.95(16) . . . . ?
C11 N2 C14 C15 -178.4(2) . . . . ?
Ni1 N2 C14 C15 2.4(3) . . . . ?
C13 C14 C15 P2 -157.9(2) . . . . ?
N2 C14 C15 P2 20.3(3) . . . . ?
C16 P2 C15 C14 -162.05(16) . . . . ?
C22 P2 C15 C14 84.76(17) . . . . ?
Ni1 P2 C15 C14 -29.81(17) . . . . ?
C14 N2 C11 C12 0.0(3) . . . . ?
Ni1 N2 C11 C12 179.13(16) . . . . ?
C14 N2 C11 C6 172.5(2) . . . . ?
Ni1 N2 C11 C6 -8.3(3) . . . . ?
N2 C14 C13 C12 -0.4(3) . . . . ?
C15 C14 C13 C12 178.0(3) . . . . ?
C3 C2 C1 P1 157.5(2) . . . . ?
N1 C2 C1 P1 -26.5(2) . . . . ?
C34 P1 C1 C2 -84.44(18) . . . . ?
C28 P1 C1 C2 166.25(16) . . . . ?
Ni1 P1 C1 C2 33.80(17) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
P2 C16 C21 C20 -173.0(2) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
P2 C16 C17 C18 173.5(2) . . . . ?
C12 C11 C6 C9' 76.9(6) . . . . ?
N2 C11 C6 C9' -94.0(5) . . . . ?
C12 C11 C6 C5 -154.2(2) . . . . ?
N2 C11 C6 C5 34.9(3) . . . . ?
C12 C11 C6 C7 -32.4(4) . . . . ?
N2 C11 C6 C7 156.7(2) . . . . ?
C12 C11 C6 C9 94.5(6) . . . . ?
N2 C11 C6 C9 -76.5(6) . . . . ?
C4 C5 C6 C9' -78.5(6) . . . . ?
N1 C5 C6 C9' 94.3(6) . . . . ?
C4 C5 C6 C11 153.9(2) . . . . ?
N1 C5 C6 C11 -33.3(3) . . . . ?
C4 C5 C6 C7 32.0(4) . . . . ?
N1 C5 C6 C7 -155.2(2) . . . . ?
C4 C5 C6 C9 -94.7(6) . . . . ?
N1 C5 C6 C9 78.1(6) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C4 176.4(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
P1 C28 C29 C30 179.0(2) . . . . ?
N1 C5 C4 C3 0.2(3) . . . . ?
C6 C5 C4 C3 173.8(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C29 C28 C33 C32 -1.1(4) . . . . ?
P1 C28 C33 C32 -179.5(2) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
P2 C22 C27 C26 175.7(2) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C16 C21 C20 C19 -0.6(4) . . . . ?
N2 C11 C12 C13 -0.2(3) . . . . ?
C6 C11 C12 C13 -172.2(2) . . . . ?
C14 C13 C12 C11 0.4(3) . . . . ?
C21 C20 C19 C18 0.8(4) . . . . ?
C20 C19 C18 C17 0.2(4) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C9' C6 C7 C8 -179.7(7) . . . . ?
C11 C6 C7 C8 -63.0(3) . . . . ?
C5 C6 C7 C8 60.7(3) . . . . ?
C9 C6 C7 C8 178.7(8) . . . . ?
C27 C22 C23 C24 -1.6(5) . . . . ?
P2 C22 C23 C24 -176.8(3) . . . . ?
C39 C34 C35 C36 -2.1(4) . . . . ?
P1 C34 C35 C36 176.5(3) . . . . ?
C28 C33 C32 C31 0.1(5) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
P1 C34 C39 C38 -178.8(2) . . . . ?
C33 C32 C31 C30 1.4(5) . . . . ?
C29 C30 C31 C32 -1.8(5) . . . . ?
C22 C27 C26 C25 0.9(5) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C34 C39 C38 C37 1.9(5) . . . . ?
C27 C26 C25 C24 -1.0(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C39 C38 C37 C36 -1.5(6) . . . . ?
C38 C37 C36 C35 -0.8(6) . . . . ?
C34 C35 C36 C37 2.6(5) . . . . ?
C11 C6 C9' C10 67.3(13) . . . . ?
C5 C6 C9' C10 -60.9(13) . . . . ?
C7 C6 C9' C10 -177.2(11) . . . . ?
C11 C6 C9 C10' 173.7(9) . . . . ?
C5 C6 C9 C10' 56.0(10) . . . . ?
C7 C6 C9 C10' -65.0(12) . . . . ?
N2A Ni1A N1A C2A -166.44(19) . . . . ?
P1A Ni1A N1A C2A 15.32(18) . . . . ?
N2A Ni1A N1A C5A 16.3(2) . . . . ?
P1A Ni1A N1A C5A -162.0(2) . . . . ?
N1A Ni1A N2A C11A -13.8(2) . . . . ?
P2A Ni1A N2A C11A 163.1(2) . . . . ?
N1A Ni1A N2A C14A 164.56(19) . . . . ?
P2A Ni1A N2A C14A -18.55(18) . . . . ?
C34A P1A C28A C29A 155.20(19) . . . . ?
C1A P1A C28A C29A -92.9(2) . . . . ?
Ni1A P1A C28A C29A 23.2(2) . . . . ?
C34A P1A C28A C33A -34.3(2) . . . . ?
C1A P1A C28A C33A 77.6(2) . . . . ?
Ni1A P1A C28A C33A -166.31(17) . . . . ?
C28A P1A C34A C35A -33.3(3) . . . . ?
C1A P1A C34A C35A -142.9(2) . . . . ?
Ni1A P1A C34A C35A 107.4(2) . . . . ?
C28A P1A C34A C39A 154.0(2) . . . . ?
C1A P1A C34A C39A 44.4(2) . . . . ?
Ni1A P1A C34A C39A -65.3(2) . . . . ?
C5A N1A C2A C3A -0.4(3) . . . . ?
Ni1A N1A C2A C3A -178.19(18) . . . . ?
C5A N1A C2A C1A 177.5(2) . . . . ?
Ni1A N1A C2A C1A -0.2(3) . . . . ?
C2A N1A C5A C4A 0.2(3) . . . . ?
Ni1A N1A C5A C4A 177.90(18) . . . . ?
C2A N1A C5A C6A -175.4(2) . . . . ?
Ni1A N1A C5A C6A 2.3(4) . . . . ?
C33A C28A C29A C30A 2.0(4) . . . . ?
P1A C28A C29A C30A 172.88(19) . . . . ?
C15A P2A C16A C21A -157.0(2) . . . . ?
C22A P2A C16A C21A -44.8(2) . . . . ?
Ni1A P2A C16A C21A 84.9(2) . . . . ?
C15A P2A C16A C17A 27.4(3) . . . . ?
C22A P2A C16A C17A 139.6(2) . . . . ?
Ni1A P2A C16A C17A -90.6(2) . . . . ?
C15A P2A C22A C23A 45.5(3) . . . . ?
C16A P2A C22A C23A -67.3(3) . . . . ?
Ni1A P2A C22A C23A 154.2(3) . . . . ?
C15A P2A C22A C27A -132.7(3) . . . . ?
C16A P2A C22A C27A 114.6(3) . . . . ?
Ni1A P2A C22A C27A -23.9(3) . . . . ?
C11A N2A C14A C13A -0.2(3) . . . . ?
Ni1A N2A C14A C13A -178.87(17) . . . . ?
C11A N2A C14A C15A 176.1(2) . . . . ?
Ni1A N2A C14A C15A -2.6(3) . . . . ?
C14A N2A C11A C12A 0.1(3) . . . . ?
Ni1A N2A C11A C12A 178.58(17) . . . . ?
C14A N2A C11A C6A 173.8(2) . . . . ?
Ni1A N2A C11A C6A -7.6(3) . . . . ?
C3A C2A C1A P1A 158.9(3) . . . . ?
N1A C2A C1A P1A -18.5(3) . . . . ?
C28A P1A C1A C2A 157.87(17) . . . . ?
C34A P1A C1A C2A -88.64(19) . . . . ?
Ni1A P1A C1A C2A 25.73(18) . . . . ?
C29A C28A C33A C32A -1.2(4) . . . . ?
P1A C28A C33A C32A -171.7(2) . . . . ?
C35A C34A C39A C38A 0.5(4) . . . . ?
P1A C34A C39A C38A 173.5(2) . . . . ?
C4A C5A C6A C11A 157.8(3) . . . . ?
N1A C5A C6A C11A -27.4(4) . . . . ?
C4A C5A C6A C9A -79.0(4) . . . . ?
N1A C5A C6A C9A 95.7(3) . . . . ?
C4A C5A C6A C7A 36.2(4) . . . . ?
N1A C5A C6A C7A -149.1(2) . . . . ?
N2A C11A C6A C5A 29.9(3) . . . . ?
C12A C11A C6A C5A -157.6(3) . . . . ?
N2A C11A C6A C9A -93.6(3) . . . . ?
C12A C11A C6A C9A 78.9(3) . . . . ?
N2A C11A C6A C7A 151.2(2) . . . . ?
C12A C11A C6A C7A -36.3(4) . . . . ?
N2A C14A C13A C12A 0.3(3) . . . . ?
C15A C14A C13A C12A -175.2(3) . . . . ?
C28A C29A C30A C31A -1.1(4) . . . . ?
C13A C14A C15A P2A -158.1(3) . . . . ?
N2A C14A C15A P2A 26.7(3) . . . . ?
C22A P2A C15A C14A 80.11(19) . . . . ?
C16A P2A C15A C14A -168.33(17) . . . . ?
Ni1A P2A C15A C14A -34.99(18) . . . . ?
C28A C33A C32A C31A -0.6(4) . . . . ?
C33A C32A C31A C30A 1.5(5) . . . . ?
C29A C30A C31A C32A -0.7(5) . . . . ?
N2A C11A C12A C13A 0.1(3) . . . . ?
C6A C11A C12A C13A -173.3(3) . . . . ?
C14A C13A C12A C11A -0.2(3) . . . . ?
C17A C16A C21A C20A -0.3(4) . . . . ?
P2A C16A C21A C20A -176.0(2) . . . . ?
N1A C5A C4A C3A 0.0(3) . . . . ?
C6A C5A C4A C3A 175.4(3) . . . . ?
C39A C34A C35A C36A -0.2(5) . . . . ?
P1A C34A C35A C36A -172.9(3) . . . . ?
N1A C2A C3A C4A 0.4(3) . . . . ?
C1A C2A C3A C4A -177.1(3) . . . . ?
C5A C4A C3A C2A -0.2(3) . . . . ?
C21A C16A C17A C18A 0.6(4) . . . . ?
P2A C16A C17A C18A 176.2(2) . . . . ?
C5A C6A C7A C8A 58.0(3) . . . . ?
C11A C6A C7A C8A -65.8(3) . . . . ?
C9A C6A C7A C8A 176.3(3) . . . . ?
C18A C19A C20A C21A 0.5(6) . . . . ?
C16A C21A C20A C19A -0.2(5) . . . . ?
C20A C19A C18A C17A -0.2(5) . . . . ?
C16A C17A C18A C19A -0.4(5) . . . . ?
C23A C22A C27A C26A 1.4(6) . . . . ?
P2A C22A C27A C26A 179.6(3) . . . . ?
C27A C22A C23A C24A -1.1(6) . . . . ?
P2A C22A C23A C24A -179.3(3) . . . . ?
C5A C6A C9A C10A -64.6(4) . . . . ?
C11A C6A C9A C10A 60.5(4) . . . . ?
C7A C6A C9A C10A 178.1(4) . . . . ?
C34A C39A C38A C37A -0.7(5) . . . . ?
C39A C38A C37A C36A 0.6(6) . . . . ?
C38A C37A C36A C35A -0.4(6) . . . . ?
C34A C35A C36A C37A 0.2(6) . . . . ?
C26A C25A C24A C23A -0.3(8) . . . . ?
C22A C23A C24A C25A 0.6(7) . . . . ?
C24A C25A C26A C27A 0.6(8) . . . . ?
C22A C27A C26A C25A -1.2(7) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048

