# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_complex2b
_database_code_depnum_ccdc_archive 'CCDC 2062552'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H43 Cl N2 Ni O2 P2, C H4 O'
_chemical_formula_sum            'C30 H47 Cl N2 Ni O3 P2'
_chemical_formula_weight         639.79

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'
Cl Cl 0.1484 0.1585 '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      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                   7.9426(2)
_cell_length_b                   12.3331(3)
_cell_length_c                   17.1446(4)
_cell_angle_alpha                75.0000(10)
_cell_angle_beta                 83.4510(10)
_cell_angle_gamma                84.2150(10)
_cell_volume                     1607.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7760
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.20

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   \^A'fine-focus,
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            13892
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         25.275
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5794
_reflns_number_gt                4513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2013)'
_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)+(0.0225P)²] 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         5794
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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 0.87317(4) 0.77632(2) 0.22846(2) 0.01750(9) Uani 1 1 d . . . . .
Cl1 Cl 1.02441(8) 0.61449(5) 0.26044(4) 0.02880(16) Uani 1 1 d . . . . .
P1 P 0.79459(8) 0.75344(5) 0.11598(3) 0.01754(14) Uani 1 1 d . . . . .
P2 P 0.92433(8) 0.84605(5) 0.32805(3) 0.01818(15) Uani 1 1 d . . . . .
O1 O 0.6755(2) 0.86955(12) 0.07877(8) 0.0209(4) Uani 1 1 d . . . . .
O2 O 0.8137(2) 0.97039(12) 0.31308(9) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.4660(2) 1.24121(15) 0.28218(11) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.7407(3) 1.20916(16) 0.30539(12) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.850(3) 1.188(2) 0.2990(14) 0.029 Uiso 1 1 d . U . . .
C1 C 0.6583(3) 0.94466(18) 0.12776(13) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.7441(3) 0.91494(18) 0.19805(13) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.7279(3) 0.99526(19) 0.24318(13) 0.0189(5) Uani 1 1 d . . . . .
C4 C 0.6299(3) 1.09670(18) 0.22310(13) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.5440(3) 1.11875(18) 0.15307(13) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.474482 1.186846 0.138461 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5581(3) 1.04378(18) 0.10475(13) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.500543 1.059949 0.056973 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6418(3) 0.64617(19) 0.12134(13) 0.0221(5) Uani 1 1 d . . . . .
C8 C 0.4948(3) 0.6722(2) 0.18108(15) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.407851 0.618751 0.187348 0.050 Uiso 1 1 calc R U . . .
H8B H 0.445215 0.748958 0.160438 0.050 Uiso 1 1 calc R U . . .
H8C H 0.537055 0.665450 0.233772 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5753(3) 0.6537(2) 0.03925(14) 0.0319(6) Uani 1 1 d . . . . .
H9A H 0.668764 0.633722 0.001821 0.048 Uiso 1 1 calc R U . . .
H9B H 0.528574 0.730731 0.016706 0.048 Uiso 1 1 calc R U . . .
H9C H 0.486052 0.601572 0.046842 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7192(3) 0.52624(19) 0.15578(15) 0.0300(6) Uani 1 1 d . . . . .
H10A H 0.762538 0.521736 0.207895 0.045 Uiso 1 1 calc R U . . .
H10B H 0.812665 0.507815 0.117726 0.045 Uiso 1 1 calc R U . . .
H10C H 0.631858 0.472710 0.163673 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9688(3) 0.7609(2) 0.03242(14) 0.0238(6) Uani 1 1 d . . . . .
C12 C 1.0560(4) 0.6443(2) 0.03242(15) 0.0360(7) Uani 1 1 d . . . . .
H12A H 0.977214 0.598944 0.016958 0.054 Uiso 1 1 calc R U . . .
H12B H 1.089389 0.607081 0.086795 0.054 Uiso 1 1 calc R U . . .
H12C H 1.157217 0.652348 -0.006477 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0982(3) 0.8336(2) 0.05064(15) 0.0333(6) Uani 1 1 d . . . . .
H13A H 1.146737 0.794669 0.101448 0.050 Uiso 1 1 calc R U . . .
H13B H 1.041281 0.906006 0.055793 0.050 Uiso 1 1 calc R U . . .
H13C H 1.189193 0.846442 0.006303 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9085(4) 0.8184(2) -0.05142(14) 0.0343(7) Uani 1 1 d . . . . .
H14A H 1.006386 0.826317 -0.092302 0.051 Uiso 1 1 calc R U . . .
H14B H 0.853468 0.892951 -0.050803 0.051 Uiso 1 1 calc R U . . .
H14C H 0.827333 0.772524 -0.064639 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8350(3) 0.77685(19) 0.43170(13) 0.0234(6) Uani 1 1 d . . . . .
C16 C 0.6509(3) 0.7590(2) 0.42105(15) 0.0327(6) Uani 1 1 d . . . . .
H16A H 0.651105 0.714797 0.381079 0.049 Uiso 1 1 calc R U . . .
H16B H 0.588582 0.832239 0.402197 0.049 Uiso 1 1 calc R U . . .
H16C H 0.595836 0.718679 0.473103 0.049 Uiso 1 1 calc R U . . .
C17 C 0.9318(4) 0.6620(2) 0.46231(15) 0.0347(7) Uani 1 1 d . . . . .
H17A H 1.047427 0.673326 0.471728 0.052 Uiso 1 1 calc R U . . .
H17B H 0.936799 0.618475 0.421607 0.052 Uiso 1 1 calc R U . . .
H17C H 0.872867 0.621012 0.513122 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8299(4) 0.8484(2) 0.49295(15) 0.0375(7) Uani 1 1 d . . . . .
H18A H 0.761155 0.813587 0.542653 0.056 Uiso 1 1 calc R U . . .
H18B H 0.779656 0.924173 0.469717 0.056 Uiso 1 1 calc R U . . .
H18C H 0.945740 0.853125 0.505686 0.056 Uiso 1 1 calc R U . . .
C19 C 1.1433(3) 0.8883(2) 0.32358(14) 0.0242(6) Uani 1 1 d . . . . .
C20 C 1.1798(4) 0.9564(2) 0.23512(15) 0.0416(7) Uani 1 1 d . . . . .
H20A H 1.101371 1.024124 0.224484 0.062 Uiso 1 1 calc R U . . .
H20B H 1.164113 0.910189 0.198210 0.062 Uiso 1 1 calc R U . . .
H20C H 1.297041 0.978287 0.226476 0.062 Uiso 1 1 calc R U . . .
C21 C 1.1666(3) 0.9632(2) 0.37940(15) 0.0340(7) Uani 1 1 d . . . . .
H21A H 1.163685 0.917964 0.435620 0.051 Uiso 1 1 calc R U . . .
H21B H 1.074827 1.023314 0.374586 0.051 Uiso 1 1 calc R U . . .
H21C H 1.276267 0.996496 0.363762 0.051 Uiso 1 1 calc R U . . .
C22 C 1.2682(3) 0.7845(2) 0.33933(18) 0.0422(7) Uani 1 1 d . . . . .
H22A H 1.383651 0.806788 0.320097 0.063 Uiso 1 1 calc R U . . .
H22B H 1.238893 0.731104 0.310403 0.063 Uiso 1 1 calc R U . . .
H22C H 1.262283 0.748915 0.397633 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6095(3) 1.18088(18) 0.27137(13) 0.0186(5) Uani 1 1 d . . . . .
C24 C 0.7547(4) 1.3611(2) 0.37963(15) 0.0323(6) Uani 1 1 d . . . . .
H24 H 0.871386 1.347728 0.389139 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6527(4) 1.4450(2) 0.40437(15) 0.0332(7) Uani 1 1 d . . . . .
H25 H 0.699678 1.489787 0.432727 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4828(4) 1.4664(2) 0.38918(14) 0.0329(7) Uani 1 1 d . . . . .
H26 H 0.417558 1.526203 0.406490 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4062(3) 1.40286(19) 0.34955(14) 0.0281(6) Uani 1 1 d . . . . .
H27 H 0.289908 1.417679 0.339549 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5065(3) 1.31633(18) 0.32488(13) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.6779(3) 1.29664(19) 0.33983(13) 0.0230(6) Uani 1 1 d . . . . .
O3 O 0.1120(3) 0.23369(16) 0.26313(13) 0.0462(6) Uani 1 1 d . . . . .
H3 H 0.212(4) 0.226(3) 0.2720(18) 0.055 Uiso 1 1 d . U . . .
C31 C 0.0965(4) 0.3394(2) 0.20755(18) 0.0469(8) Uani 1 1 d . . . . .
H31A H 0.066064 0.397883 0.237072 0.070 Uiso 1 1 calc R U . . .
H31B H 0.007776 0.339907 0.172143 0.070 Uiso 1 1 calc R U . . .
H31C H 0.204964 0.354210 0.174671 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.885(2) . ?
Ni1 P1 2.1862(6) . ?
Ni1 P2 2.1929(6) . ?
Ni1 Cl1 2.1971(6) . ?
P1 O1 1.6566(15) . ?
P1 C7 1.862(2) . ?
P1 C11 1.866(2) . ?
P2 O2 1.6629(15) . ?
P2 C19 1.853(2) . ?
P2 C15 1.854(2) . ?
O1 C1 1.390(2) . ?
O2 C3 1.396(2) . ?
N1 C23 1.319(3) . ?
N1 C28 1.401(3) . ?
N2 C23 1.366(3) . ?
N2 C30 1.384(3) . ?
N2 H2 0.89(3) . ?
C1 C6 1.381(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.400(3) . ?
C4 C23 1.473(3) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.529(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(3) . ?
C11 C14 1.536(3) . ?
C11 C13 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.531(3) . ?
C15 C17 1.536(3) . ?
C15 C16 1.538(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.523(3) . ?
C19 C21 1.529(3) . ?
C19 C20 1.542(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.374(3) . ?
C24 C30 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C30 1.399(3) . ?
O3 C31 1.405(3) . ?
O3 H3 0.82(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 P1 82.59(7) . . ?
C2 Ni1 P2 82.20(7) . . ?
P1 Ni1 P2 164.48(3) . . ?
C2 Ni1 Cl1 178.44(7) . . ?
P1 Ni1 Cl1 95.97(2) . . ?
P2 Ni1 Cl1 99.20(2) . . ?
O1 P1 C7 99.76(9) . . ?
O1 P1 C11 100.52(9) . . ?
C7 P1 C11 114.17(11) . . ?
O1 P1 Ni1 105.02(6) . . ?
C7 P1 Ni1 119.19(7) . . ?
C11 P1 Ni1 114.39(8) . . ?
O2 P2 C19 101.14(10) . . ?
O2 P2 C15 100.67(9) . . ?
C19 P2 C15 113.79(10) . . ?
O2 P2 Ni1 105.07(5) . . ?
C19 P2 Ni1 115.42(8) . . ?
C15 P2 Ni1 117.51(8) . . ?
C1 O1 P1 112.72(13) . . ?
C3 O2 P2 112.50(13) . . ?
C23 N1 C28 104.83(19) . . ?
C23 N2 C30 106.9(2) . . ?
C23 N2 H2 128.2(15) . . ?
C30 N2 H2 123.8(15) . . ?
C6 C1 O1 118.61(19) . . ?
C6 C1 C2 123.7(2) . . ?
O1 C1 C2 117.66(19) . . ?
C3 C2 C1 115.2(2) . . ?
C3 C2 Ni1 122.81(16) . . ?
C1 C2 Ni1 121.97(16) . . ?
C4 C3 C2 123.8(2) . . ?
C4 C3 O2 118.80(19) . . ?
C2 C3 O2 117.39(19) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C23 124.08(19) . . ?
C5 C4 C23 118.5(2) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C9 109.7(2) . . ?
C8 C7 C10 108.45(19) . . ?
C9 C7 C10 109.57(19) . . ?
C8 C7 P1 104.37(16) . . ?
C9 C7 P1 113.07(16) . . ?
C10 C7 P1 111.53(16) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 110.16(19) . . ?
C12 C11 C13 108.7(2) . . ?
C14 C11 C13 108.2(2) . . ?
C12 C11 P1 111.60(16) . . ?
C14 C11 P1 112.81(17) . . ?
C13 C11 P1 105.12(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 110.7(2) . . ?
C18 C15 C16 108.1(2) . . ?
C17 C15 C16 109.4(2) . . ?
C18 C15 P2 114.18(17) . . ?
C17 C15 P2 110.06(17) . . ?
C16 C15 P2 104.19(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 110.4(2) . . ?
C22 C19 C20 108.7(2) . . ?
C21 C19 C20 108.1(2) . . ?
C22 C19 P2 110.14(17) . . ?
C21 C19 P2 115.07(17) . . ?
C20 C19 P2 104.09(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 113.1(2) . . ?
N1 C23 C4 123.7(2) . . ?
N2 C23 C4 123.1(2) . . ?
C25 C24 C30 116.4(3) . . ?
C25 C24 H24 121.8 . . ?
C30 C24 H24 121.8 . . ?
C24 C25 C26 122.0(2) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 117.3(2) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 H27 121.3 . . ?
C27 C28 C30 120.3(2) . . ?
C27 C28 N1 130.1(2) . . ?
C30 C28 N1 109.6(2) . . ?
N2 C30 C24 132.2(2) . . ?
N2 C30 C28 105.5(2) . . ?
C24 C30 C28 122.2(2) . . ?
C31 O3 H3 104(2) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 O1 C1 123.27(15) . . . . ?
C11 P1 O1 C1 -119.69(15) . . . . ?
Ni1 P1 O1 C1 -0.69(15) . . . . ?
C19 P2 O2 C3 118.65(15) . . . . ?
C15 P2 O2 C3 -124.26(15) . . . . ?
Ni1 P2 O2 C3 -1.75(15) . . . . ?
P1 O1 C1 C6 -178.29(16) . . . . ?
P1 O1 C1 C2 1.7(3) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
O1 C1 C2 C3 177.56(19) . . . . ?
C6 C1 C2 Ni1 177.88(17) . . . . ?
O1 C1 C2 Ni1 -2.1(3) . . . . ?
P1 Ni1 C2 C3 -178.38(19) . . . . ?
P2 Ni1 C2 C3 -1.49(18) . . . . ?
P1 Ni1 C2 C1 1.24(18) . . . . ?
P2 Ni1 C2 C1 178.13(19) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
Ni1 C2 C3 C4 -178.25(17) . . . . ?
C1 C2 C3 O2 -178.88(19) . . . . ?
Ni1 C2 C3 O2 0.8(3) . . . . ?
P2 O2 C3 C4 179.93(16) . . . . ?
P2 O2 C3 C2 0.9(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
O2 C3 C4 C5 -179.4(2) . . . . ?
C2 C3 C4 C23 178.7(2) . . . . ?
O2 C3 C4 C23 -0.3(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C23 C4 C5 C6 179.7(2) . . . . ?
O1 C1 C6 C5 -178.93(19) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
O1 P1 C7 C8 -62.45(16) . . . . ?
C11 P1 C7 C8 -168.73(15) . . . . ?
Ni1 P1 C7 C8 50.97(17) . . . . ?
O1 P1 C7 C9 56.66(18) . . . . ?
C11 P1 C7 C9 -49.6(2) . . . . ?
Ni1 P1 C7 C9 170.08(14) . . . . ?
O1 P1 C7 C10 -179.34(16) . . . . ?
C11 P1 C7 C10 74.38(18) . . . . ?
Ni1 P1 C7 C10 -65.92(18) . . . . ?
O1 P1 C11 C12 -156.03(17) . . . . ?
C7 P1 C11 C12 -50.2(2) . . . . ?
Ni1 P1 C11 C12 92.02(17) . . . . ?
O1 P1 C11 C14 -31.37(18) . . . . ?
C7 P1 C11 C14 74.44(19) . . . . ?
Ni1 P1 C11 C14 -143.31(15) . . . . ?
O1 P1 C11 C13 86.31(16) . . . . ?
C7 P1 C11 C13 -167.89(15) . . . . ?
Ni1 P1 C11 C13 -25.64(18) . . . . ?
O2 P2 C15 C18 -49.54(19) . . . . ?
C19 P2 C15 C18 57.8(2) . . . . ?
Ni1 P2 C15 C18 -162.89(16) . . . . ?
O2 P2 C15 C17 -174.71(16) . . . . ?
C19 P2 C15 C17 -67.38(19) . . . . ?
Ni1 P2 C15 C17 71.94(17) . . . . ?
O2 P2 C15 C16 68.15(17) . . . . ?
C19 P2 C15 C16 175.48(16) . . . . ?
Ni1 P2 C15 C16 -45.20(18) . . . . ?
O2 P2 C19 C22 177.83(17) . . . . ?
C15 P2 C19 C22 70.8(2) . . . . ?
Ni1 P2 C19 C22 -69.41(18) . . . . ?
O2 P2 C19 C21 52.31(19) . . . . ?
C15 P2 C19 C21 -54.7(2) . . . . ?
Ni1 P2 C19 C21 165.07(15) . . . . ?
O2 P2 C19 C20 -65.81(17) . . . . ?
C15 P2 C19 C20 -172.84(16) . . . . ?
Ni1 P2 C19 C20 46.95(18) . . . . ?
C28 N1 C23 N2 1.3(3) . . . . ?
C28 N1 C23 C4 -174.9(2) . . . . ?
C30 N2 C23 N1 -1.2(3) . . . . ?
C30 N2 C23 C4 175.0(2) . . . . ?
C3 C4 C23 N1 -142.7(2) . . . . ?
C5 C4 C23 N1 36.5(3) . . . . ?
C3 C4 C23 N2 41.5(3) . . . . ?
C5 C4 C23 N2 -139.4(2) . . . . ?
C30 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C30 -0.4(3) . . . . ?
C26 C27 C28 N1 -178.0(2) . . . . ?
C23 N1 C28 C27 176.8(2) . . . . ?
C23 N1 C28 C30 -1.0(2) . . . . ?
C23 N2 C30 C24 -177.3(2) . . . . ?
C23 N2 C30 C28 0.5(2) . . . . ?
C25 C24 C30 N2 178.1(2) . . . . ?
C25 C24 C30 C28 0.6(4) . . . . ?
C27 C28 C30 N2 -177.8(2) . . . . ?
N1 C28 C30 N2 0.3(2) . . . . ?
C27 C28 C30 C24 0.3(4) . . . . ?
N1 C28 C30 C24 178.3(2) . . . . ?

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
N2 H2 O3 0.89(3) 2.19(2) 2.983(3) 149(2) 1_665
O3 H3 N1 0.82(3) 2.07(3) 2.880(3) 168(3) 1_545

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_complex1b
_database_code_depnum_ccdc_archive 'CCDC 2062553'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H42 Cl N Ni O2 P2 S'
_chemical_formula_sum            'C29 H42 Cl N Ni O2 P2 S'
_chemical_formula_weight         624.79

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'
S S 0.1246 0.1234 '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'
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/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                   16.901(3)
_cell_length_b                   11.935(2)
_cell_length_c                   15.493(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.920(4)
_cell_angle_gamma                90
_cell_volume                     3087.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5976
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28923
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         27.102
_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             6803
_reflns_number_gt                4623
_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       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_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+0.5840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6803
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.30933(3) 0.36575(4) 0.63933(3) 0.02877(14) Uani 1 1 d . . . . .
Cl1 Cl 0.41706(6) 0.40237(9) 0.73490(7) 0.0535(3) Uani 1 1 d . . . . .
S1 S 0.14276(6) -0.03445(8) 0.49809(7) 0.0428(3) Uani 1 1 d . . . . .
P1 P 0.26807(5) 0.53755(8) 0.61695(6) 0.0306(2) Uani 1 1 d . . . . .
P2 P 0.32133(5) 0.18496(8) 0.63619(6) 0.0272(2) Uani 1 1 d . . . . .
O1 O 0.19078(15) 0.52993(19) 0.53719(17) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.23762(13) 0.13969(19) 0.57565(15) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.03612(17) 0.0680(3) 0.3881(2) 0.0393(8) Uani 1 1 d . . . . .
C1 C 0.1685(2) 0.4200(3) 0.5170(2) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.21643(19) 0.3350(3) 0.5582(2) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.1912(2) 0.2260(3) 0.5357(2) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.1222(2) 0.1999(3) 0.4760(2) 0.0296(8) Uani 1 1 d . . . . .
C5 C 0.0776(2) 0.2908(3) 0.4390(2) 0.0411(10) Uani 1 1 d . . . . .
H5 H 0.031327 0.277295 0.399395 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0994(2) 0.3993(3) 0.4588(3) 0.0440(10) Uani 1 1 d . . . . .
H6 H 0.068215 0.458286 0.433405 0.053 Uiso 1 1 calc R U . . .
C7 C 0.09587(19) 0.0864(3) 0.4500(2) 0.0307(8) Uani 1 1 d . . . . .
C8 C -0.0341(2) -0.0932(4) 0.3107(3) 0.0472(11) Uani 1 1 d . . . . .
H8 H -0.069775 -0.047785 0.274589 0.057 Uiso 1 1 calc R U . . .
C9 C -0.0372(2) -0.2068(4) 0.3018(3) 0.0525(12) Uani 1 1 d . . . . .
H9 H -0.074632 -0.238416 0.258225 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0138(2) -0.2759(4) 0.3558(3) 0.0546(12) Uani 1 1 d . . . . .
H10 H 0.009797 -0.353212 0.348917 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0706(2) -0.2313(3) 0.4200(3) 0.0518(11) Uani 1 1 d . . . . .
H11 H 0.104916 -0.277639 0.456832 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0755(2) -0.1157(3) 0.4284(2) 0.0386(9) Uani 1 1 d . . . . .
C13 C 0.0234(2) -0.0461(3) 0.3748(2) 0.0340(9) Uani 1 1 d . . . . .
C14 C 0.2201(3) 0.6000(4) 0.7058(3) 0.0492(11) Uani 1 1 d . . . . .
C15 C 0.1590(4) 0.5114(5) 0.7231(4) 0.113(2) Uani 1 1 d . . . . .
H15A H 0.132214 0.535760 0.770092 0.170 Uiso 1 1 calc R U . . .
H15B H 0.186071 0.441849 0.738759 0.170 Uiso 1 1 calc R U . . .
H15C H 0.120430 0.500867 0.671379 0.170 Uiso 1 1 calc R U . . .
C16 C 0.1744(3) 0.7085(4) 0.6786(3) 0.0797(17) Uani 1 1 d . . . . .
H16A H 0.145296 0.731573 0.724080 0.119 Uiso 1 1 calc R U . . .
H16B H 0.137587 0.695817 0.625767 0.119 Uiso 1 1 calc R U . . .
H16C H 0.211633 0.766170 0.668839 0.119 Uiso 1 1 calc R U . . .
C17 C 0.2794(4) 0.6188(5) 0.7871(3) 0.104(2) Uani 1 1 d . . . . .
H17A H 0.251321 0.634645 0.835042 0.156 Uiso 1 1 calc R U . . .
H17B H 0.313319 0.680939 0.778429 0.156 Uiso 1 1 calc R U . . .
H17C H 0.311471 0.552703 0.799922 0.156 Uiso 1 1 calc R U . . .
C18 C 0.3349(2) 0.6339(3) 0.5671(3) 0.0423(10) Uani 1 1 d . . . . .
C19 C 0.3788(3) 0.5584(4) 0.5109(4) 0.0916(19) Uani 1 1 d . . . . .
H19A H 0.413820 0.602856 0.481664 0.137 Uiso 1 1 calc R U . . .
H19B H 0.340517 0.520791 0.468344 0.137 Uiso 1 1 calc R U . . .
H19C H 0.409586 0.503892 0.547321 0.137 Uiso 1 1 calc R U . . .
C20 C 0.3963(3) 0.6883(4) 0.6370(3) 0.0731(16) Uani 1 1 d . . . . .
H20A H 0.433873 0.730474 0.609525 0.110 Uiso 1 1 calc R U . . .
H20B H 0.424211 0.631180 0.673304 0.110 Uiso 1 1 calc R U . . .
H20C H 0.369483 0.737396 0.672082 0.110 Uiso 1 1 calc R U . . .
C21 C 0.2903(3) 0.7240(4) 0.5109(3) 0.0712(15) Uani 1 1 d . . . . .
H21A H 0.327267 0.765936 0.482433 0.107 Uiso 1 1 calc R U . . .
H21B H 0.264485 0.773335 0.546833 0.107 Uiso 1 1 calc R U . . .
H21C H 0.250644 0.690064 0.467674 0.107 Uiso 1 1 calc R U . . .
C22 C 0.3162(2) 0.1089(3) 0.7399(2) 0.0357(9) Uani 1 1 d . . . . .
C23 C 0.2585(2) 0.1787(4) 0.7858(3) 0.0552(12) Uani 1 1 d . . . . .
H23A H 0.252507 0.143891 0.840326 0.083 Uiso 1 1 calc R U . . .
H23B H 0.207216 0.182724 0.749232 0.083 Uiso 1 1 calc R U . . .
H23C H 0.279614 0.252866 0.796565 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2831(3) -0.0101(3) 0.7262(3) 0.0610(13) Uani 1 1 d . . . . .
H24A H 0.278737 -0.043093 0.781830 0.092 Uiso 1 1 calc R U . . .
H24B H 0.318554 -0.054354 0.697342 0.092 Uiso 1 1 calc R U . . .
H24C H 0.231135 -0.007688 0.690937 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3985(2) 0.1078(3) 0.7965(2) 0.0467(11) Uani 1 1 d . . . . .
H25A H 0.393039 0.087678 0.855258 0.070 Uiso 1 1 calc R U . . .
H25B H 0.422216 0.180898 0.796220 0.070 Uiso 1 1 calc R U . . .
H25C H 0.432184 0.054158 0.773608 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3983(2) 0.1300(3) 0.5733(2) 0.0354(9) Uani 1 1 d . . . . .
C27 C 0.3953(3) 0.0036(3) 0.5632(3) 0.0681(14) Uani 1 1 d . . . . .
H27A H 0.427701 -0.018591 0.520359 0.102 Uiso 1 1 calc R U . . .
H27B H 0.341000 -0.019618 0.544517 0.102 Uiso 1 1 calc R U . . .
H27C H 0.415443 -0.030878 0.618157 0.102 Uiso 1 1 calc R U . . .
C28 C 0.4821(2) 0.1682(4) 0.6152(3) 0.0594(13) Uani 1 1 d . . . . .
H28A H 0.519674 0.152287 0.576383 0.089 Uiso 1 1 calc R U . . .
H28B H 0.497520 0.128883 0.669297 0.089 Uiso 1 1 calc R U . . .
H28C H 0.481436 0.247285 0.626347 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3787(3) 0.1842(4) 0.4829(3) 0.0716(15) Uani 1 1 d . . . . .
H29A H 0.417975 0.162091 0.447639 0.107 Uiso 1 1 calc R U . . .
H29B H 0.379118 0.264240 0.488946 0.107 Uiso 1 1 calc R U . . .
H29C H 0.326599 0.160179 0.455395 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C2 1.889(3) . ?
Ni1 P2 2.1685(11) . ?
Ni1 P1 2.1763(11) . ?
Ni1 Cl1 2.2051(10) . ?
S1 C12 1.736(4) . ?
S1 C7 1.755(4) . ?
P1 O1 1.656(3) . ?
P1 C14 1.859(4) . ?
P1 C18 1.861(4) . ?
P2 O2 1.662(2) . ?
P2 C22 1.859(4) . ?
P2 C26 1.861(4) . ?
O1 C1 1.387(4) . ?
O2 C3 1.382(4) . ?
N1 C7 1.299(4) . ?
N1 C13 1.389(4) . ?
C1 C6 1.382(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.405(4) . ?
C4 C5 1.393(5) . ?
C4 C7 1.464(5) . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.363(6) . ?
C8 C13 1.397(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C14 C17 1.499(6) . ?
C14 C15 1.531(6) . ?
C14 C16 1.534(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.510(5) . ?
C18 C19 1.523(6) . ?
C18 C20 1.524(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C25 1.525(5) . ?
C22 C24 1.530(5) . ?
C22 C23 1.538(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.516(5) . ?
C26 C29 1.532(5) . ?
C26 C28 1.533(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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 Ni1 P2 82.11(10) . . ?
C2 Ni1 P1 82.19(11) . . ?
P2 Ni1 P1 164.31(4) . . ?
C2 Ni1 Cl1 179.43(11) . . ?
P2 Ni1 Cl1 98.16(4) . . ?
P1 Ni1 Cl1 97.53(4) . . ?
C12 S1 C7 89.20(17) . . ?
O1 P1 C14 101.01(17) . . ?
O1 P1 C18 100.55(16) . . ?
C14 P1 C18 114.95(19) . . ?
O1 P1 Ni1 105.27(9) . . ?
C14 P1 Ni1 115.19(15) . . ?
C18 P1 Ni1 116.64(13) . . ?
O2 P2 C22 100.34(14) . . ?
O2 P2 C26 101.12(15) . . ?
C22 P2 C26 114.23(17) . . ?
O2 P2 Ni1 105.17(9) . . ?
C22 P2 Ni1 116.69(12) . . ?
C26 P2 Ni1 115.96(12) . . ?
C1 O1 P1 112.1(2) . . ?
C3 O2 P2 112.7(2) . . ?
C7 N1 C13 111.1(3) . . ?
C6 C1 O1 119.3(3) . . ?
C6 C1 C2 122.8(3) . . ?
O1 C1 C2 117.9(3) . . ?
C1 C2 C3 115.5(3) . . ?
C1 C2 Ni1 121.9(3) . . ?
C3 C2 Ni1 122.5(2) . . ?
O2 C3 C2 116.9(3) . . ?
O2 C3 C4 119.0(3) . . ?
C2 C3 C4 124.1(3) . . ?
C5 C4 C3 116.1(3) . . ?
C5 C4 C7 119.0(3) . . ?
C3 C4 C7 124.9(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N1 C7 C4 121.9(3) . . ?
N1 C7 S1 115.0(3) . . ?
C4 C7 S1 123.1(2) . . ?
C9 C8 C13 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C13 C8 H8 120.5 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 S1 129.6(3) . . ?
C13 C12 S1 109.3(3) . . ?
C12 C13 N1 115.4(3) . . ?
C12 C13 C8 119.5(4) . . ?
N1 C13 C8 125.1(4) . . ?
C17 C14 C15 109.7(5) . . ?
C17 C14 C16 110.4(4) . . ?
C15 C14 C16 107.9(4) . . ?
C17 C14 P1 111.8(3) . . ?
C15 C14 P1 103.6(3) . . ?
C16 C14 P1 113.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 109.6(4) . . ?
C21 C18 C20 109.3(4) . . ?
C19 C18 C20 108.6(4) . . ?
C21 C18 P1 113.5(3) . . ?
C19 C18 P1 104.6(3) . . ?
C20 C18 P1 111.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C24 110.7(3) . . ?
C25 C22 C23 109.1(3) . . ?
C24 C22 C23 108.8(3) . . ?
C25 C22 P2 109.9(2) . . ?
C24 C22 P2 113.5(3) . . ?
C23 C22 P2 104.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C29 109.0(4) . . ?
C27 C26 C28 110.7(3) . . ?
C29 C26 C28 108.5(4) . . ?
C27 C26 P2 113.0(3) . . ?
C29 C26 P2 105.1(3) . . ?
C28 C26 P2 110.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 O1 C1 -112.0(3) . . . . ?
C18 P1 O1 C1 129.8(3) . . . . ?
Ni1 P1 O1 C1 8.2(3) . . . . ?
C22 P2 O2 C3 129.9(2) . . . . ?
C26 P2 O2 C3 -112.6(2) . . . . ?
Ni1 P2 O2 C3 8.4(2) . . . . ?
P1 O1 C1 C6 172.7(3) . . . . ?
P1 O1 C1 C2 -6.0(4) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
O1 C1 C2 C3 179.9(3) . . . . ?
C6 C1 C2 Ni1 -178.7(3) . . . . ?
O1 C1 C2 Ni1 -0.1(5) . . . . ?
P2 Ni1 C2 C1 -175.7(3) . . . . ?
P1 Ni1 C2 C1 4.3(3) . . . . ?
P2 Ni1 C2 C3 4.4(3) . . . . ?
P1 Ni1 C2 C3 -175.6(3) . . . . ?
P2 O2 C3 C2 -6.2(4) . . . . ?
P2 O2 C3 C4 174.2(3) . . . . ?
C1 C2 C3 O2 -180.0(3) . . . . ?
Ni1 C2 C3 O2 0.0(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
Ni1 C2 C3 C4 179.6(3) . . . . ?
O2 C3 C4 C5 179.2(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
O2 C3 C4 C7 -1.9(5) . . . . ?
C2 C3 C4 C7 178.5(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C7 C4 C5 C6 -178.7(4) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
O1 C1 C6 C5 180.0(3) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C13 N1 C7 C4 179.2(3) . . . . ?
C13 N1 C7 S1 0.1(4) . . . . ?
C5 C4 C7 N1 5.9(5) . . . . ?
C3 C4 C7 N1 -173.0(3) . . . . ?
C5 C4 C7 S1 -175.1(3) . . . . ?
C3 C4 C7 S1 6.0(5) . . . . ?
C12 S1 C7 N1 -0.1(3) . . . . ?
C12 S1 C7 C4 -179.1(3) . . . . ?
C13 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 1.3(6) . . . . ?
C10 C11 C12 S1 -176.5(3) . . . . ?
C7 S1 C12 C11 178.0(4) . . . . ?
C7 S1 C12 C13 0.0(3) . . . . ?
C11 C12 C13 N1 -178.1(4) . . . . ?
S1 C12 C13 N1 0.1(4) . . . . ?
C11 C12 C13 C8 -0.9(6) . . . . ?
S1 C12 C13 C8 177.4(3) . . . . ?
C7 N1 C13 C12 -0.1(5) . . . . ?
C7 N1 C13 C8 -177.3(4) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C9 C8 C13 N1 176.4(4) . . . . ?
O1 P1 C14 C17 -178.6(4) . . . . ?
C18 P1 C14 C17 -71.4(4) . . . . ?
Ni1 P1 C14 C17 68.6(4) . . . . ?
O1 P1 C14 C15 63.3(4) . . . . ?
C18 P1 C14 C15 170.6(3) . . . . ?
Ni1 P1 C14 C15 -49.5(4) . . . . ?
O1 P1 C14 C16 -53.2(3) . . . . ?
C18 P1 C14 C16 54.0(4) . . . . ?
Ni1 P1 C14 C16 -166.1(3) . . . . ?
O1 P1 C18 C21 35.9(3) . . . . ?
C14 P1 C18 C21 -71.6(4) . . . . ?
Ni1 P1 C18 C21 149.1(3) . . . . ?
O1 P1 C18 C19 -83.5(3) . . . . ?
C14 P1 C18 C19 169.0(3) . . . . ?
Ni1 P1 C18 C19 29.6(4) . . . . ?
O1 P1 C18 C20 159.5(3) . . . . ?
C14 P1 C18 C20 52.0(4) . . . . ?
Ni1 P1 C18 C20 -87.3(3) . . . . ?
O2 P2 C22 C25 162.3(3) . . . . ?
C26 P2 C22 C25 55.0(3) . . . . ?
Ni1 P2 C22 C25 -84.7(3) . . . . ?
O2 P2 C22 C24 37.8(3) . . . . ?
C26 P2 C22 C24 -69.5(3) . . . . ?
Ni1 P2 C22 C24 150.7(3) . . . . ?
O2 P2 C22 C23 -80.7(3) . . . . ?
C26 P2 C22 C23 172.0(2) . . . . ?
Ni1 P2 C22 C23 32.3(3) . . . . ?
O2 P2 C26 C27 -58.8(3) . . . . ?
C22 P2 C26 C27 48.0(3) . . . . ?
Ni1 P2 C26 C27 -171.9(3) . . . . ?
O2 P2 C26 C29 60.0(3) . . . . ?
C22 P2 C26 C29 166.8(3) . . . . ?
Ni1 P2 C26 C29 -53.1(3) . . . . ?
O2 P2 C26 C28 176.8(3) . . . . ?
C22 P2 C26 C28 -76.4(3) . . . . ?
Ni1 P2 C26 C28 63.7(3) . . . . ?

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
C17 H17C Cl1 0.96 2.82 3.650(6) 144.7 .
C20 H20B Cl1 0.96 2.90 3.729(5) 145.0 .
C25 H25B Cl1 0.96 2.81 3.669(4) 150.1 .
C28 H28C Cl1 0.96 2.83 3.618(5) 140.0 .

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_complex2a
_database_code_depnum_ccdc_archive 'CCDC 2062554'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H35 Cl N2 Ni O2 P2'
_chemical_formula_sum            'C25 H35 Cl N2 Ni O2 P2'
_chemical_formula_weight         551.65

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'
Cl Cl 0.1484 0.1585 '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/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                   17.1985(11)
_cell_length_b                   15.1991(9)
_cell_length_c                   10.8855(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.680(2)
_cell_angle_gamma                90
_cell_volume                     2752.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9717
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.84

_exptl_crystal_description       hexagonal-plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ-geometry diffractometer 208039-01'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            68831
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         29.231
_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             7454
_reflns_number_gt                5258
_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       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_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)+(0.0366P)²+2.2096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7454
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Ni2 Ni 0.30958(2) 0.47021(2) 0.56334(3) 0.03580(9) Uani 1 1 d . . . . .
Cl1 Cl 0.36840(5) 0.42179(5) 0.42099(7) 0.0684(2) Uani 1 1 d . . . . .
P1 P 0.22279(4) 0.55609(4) 0.44555(5) 0.03637(14) Uani 1 1 d . . . . .
P2 P 0.37619(4) 0.38962(4) 0.71614(6) 0.04279(15) Uani 1 1 d . . . . .
O1 O 0.18260(10) 0.61288(11) 0.54473(13) 0.0423(4) Uani 1 1 d . . . . .
O2 O 0.34850(10) 0.42133(12) 0.84415(15) 0.0471(4) Uani 1 1 d . . . . .
C1 C 0.29138(13) 0.48732(15) 0.8168(2) 0.0367(5) Uani 1 1 d . . . . .
C2 C 0.26616(13) 0.51654(14) 0.69199(19) 0.0334(4) Uani 1 1 d . . . . .
C3 C 0.20856(13) 0.58248(14) 0.66853(18) 0.0324(4) Uani 1 1 d . . . . .
C4 C 0.17509(13) 0.61825(14) 0.76129(19) 0.0324(4) Uani 1 1 d . . . . .
C5 C 0.20360(14) 0.58536(16) 0.8846(2) 0.0393(5) Uani 1 1 d . . . . .
H5 H 0.182773 0.607823 0.949094 0.047 Uiso 1 1 calc R U . . .
C6 C 0.26131(14) 0.52102(16) 0.9134(2) 0.0415(5) Uani 1 1 d . . . . .
H6 H 0.279819 0.500508 0.996138 0.050 Uiso 1 1 calc R U . . .
N7 N 0.08916(12) 0.73248(13) 0.62750(17) 0.0399(4) Uani 1 1 d . . . . .
H7 H 0.1045(16) 0.7264(18) 0.566(2) 0.048 Uiso 1 1 d . U . . .
C8 C 0.11268(13) 0.68588(14) 0.73766(19) 0.0338(4) Uani 1 1 d . . . . .
N9 N 0.07433(12) 0.71112(13) 0.82281(17) 0.0407(4) Uani 1 1 d . . . . .
C10 C -0.03280(16) 0.8265(2) 0.8081(2) 0.0554(7) Uani 1 1 d . . . . .
H10 H -0.040389 0.817080 0.888640 0.066 Uiso 1 1 calc R U . . .
C11 C -0.07557(18) 0.8897(2) 0.7294(3) 0.0669(9) Uani 1 1 d . . . . .
H11 H -0.113097 0.923139 0.757039 0.080 Uiso 1 1 calc R U . . .
C12 C -0.0642(2) 0.9049(2) 0.6092(3) 0.0743(10) Uani 1 1 d . . . . .
H12 H -0.093475 0.949293 0.559248 0.089 Uiso 1 1 calc R U . . .
C13 C -0.01078(18) 0.8559(2) 0.5623(2) 0.0626(8) Uani 1 1 d . . . . .
H13 H -0.003640 0.865534 0.481473 0.075 Uiso 1 1 calc R U . . .
C14 C 0.03158(14) 0.79186(17) 0.6413(2) 0.0429(5) Uani 1 1 d . . . . .
C15 C 0.02262(14) 0.77661(16) 0.7634(2) 0.0409(5) Uani 1 1 d . . . . .
C16 C 0.13343(17) 0.5057(2) 0.3421(2) 0.0558(7) Uani 1 1 d . . . . .
H16 H 0.099699 0.552190 0.293509 0.067 Uiso 1 1 calc R U . . .
C17 C 0.0862(2) 0.4587(3) 0.4224(4) 0.0959(13) Uani 1 1 d . . . . .
H17A H 0.038370 0.433891 0.368252 0.144 Uiso 1 1 calc R U . . .
H17B H 0.071831 0.499888 0.479799 0.144 Uiso 1 1 calc R U . . .
H17C H 0.118555 0.412684 0.469957 0.144 Uiso 1 1 calc R U . . .
C18 C 0.1550(3) 0.4412(3) 0.2503(4) 0.1250(19) Uani 1 1 d . . . . .
H18A H 0.107288 0.411492 0.203925 0.188 Uiso 1 1 calc R U . . .
H18B H 0.192645 0.398934 0.296531 0.188 Uiso 1 1 calc R U . . .
H18C H 0.178619 0.472351 0.192059 0.188 Uiso 1 1 calc R U . . .
C19 C 0.25425(17) 0.64805(18) 0.3621(2) 0.0518(6) Uani 1 1 d . . . . .
H19 H 0.209949 0.690524 0.342301 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2728(3) 0.6221(3) 0.2380(3) 0.1030(14) Uani 1 1 d . . . . .
H20A H 0.225239 0.598882 0.181012 0.154 Uiso 1 1 calc R U . . .
H20B H 0.314239 0.578100 0.254003 0.154 Uiso 1 1 calc R U . . .
H20C H 0.290763 0.672843 0.200410 0.154 Uiso 1 1 calc R U . . .
C21 C 0.3251(3) 0.6927(3) 0.4489(4) 0.1028(14) Uani 1 1 d . . . . .
H21A H 0.370111 0.653159 0.467696 0.154 Uiso 1 1 calc R U . . .
H21B H 0.311811 0.708985 0.526357 0.154 Uiso 1 1 calc R U . . .
H21C H 0.338683 0.744420 0.408253 0.154 Uiso 1 1 calc R U . . .
C22 C 0.3530(2) 0.27313(19) 0.7104(3) 0.0725(9) Uani 1 1 d . . . . .
H22 H 0.373422 0.249090 0.796028 0.087 Uiso 1 1 calc R U . . .
C23 C 0.2627(3) 0.2619(3) 0.6732(5) 0.1295(19) Uani 1 1 d . . . . .
H23A H 0.241219 0.286176 0.590130 0.194 Uiso 1 1 calc R U . . .
H23B H 0.239934 0.291940 0.733391 0.194 Uiso 1 1 calc R U . . .
H23C H 0.249746 0.200446 0.672548 0.194 Uiso 1 1 calc R U . . .
C24 C 0.3943(4) 0.2242(3) 0.6215(4) 0.132(2) Uani 1 1 d . . . . .
H24A H 0.379481 0.163218 0.617912 0.198 Uiso 1 1 calc R U . . .
H24B H 0.451562 0.229507 0.652825 0.198 Uiso 1 1 calc R U . . .
H24C H 0.377858 0.249289 0.537945 0.198 Uiso 1 1 calc R U . . .
C25 C 0.48472(18) 0.4034(2) 0.7665(3) 0.0670(9) Uani 1 1 d . . . . .
H25 H 0.507078 0.382128 0.697592 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5236(2) 0.3504(3) 0.8856(4) 0.1070(15) Uani 1 1 d . . . . .
H26A H 0.513678 0.288897 0.868908 0.160 Uiso 1 1 calc R U . . .
H26B H 0.501112 0.368199 0.953936 0.160 Uiso 1 1 calc R U . . .
H26C H 0.580523 0.360975 0.908868 0.160 Uiso 1 1 calc R U . . .
C27 C 0.5036(2) 0.5004(3) 0.7837(4) 0.0942(12) Uani 1 1 d . . . . .
H27A H 0.480119 0.530969 0.705998 0.141 Uiso 1 1 calc R U . . .
H27B H 0.560828 0.508672 0.805802 0.141 Uiso 1 1 calc R U . . .
H27C H 0.481934 0.523193 0.850303 0.141 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 C2 1.883(2) . ?
Ni2 P1 2.1461(6) . ?
Ni2 P2 2.1480(7) . ?
Ni2 Cl1 2.1820(7) . ?
P1 O1 1.6633(15) . ?
P1 C19 1.822(3) . ?
P1 C16 1.827(3) . ?
P2 O2 1.6544(17) . ?
P2 C22 1.812(3) . ?
P2 C25 1.819(3) . ?
O1 C3 1.387(2) . ?
O2 C1 1.382(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.400(3) . ?
C4 C8 1.461(3) . ?
C5 C6 1.372(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N7 C8 1.363(3) . ?
N7 C14 1.376(3) . ?
N7 H7 0.79(3) . ?
C8 N9 1.323(3) . ?
N9 C15 1.381(3) . ?
C10 C11 1.370(4) . ?
C10 C15 1.398(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(3) . ?
C16 C18 1.511(4) . ?
C16 C17 1.513(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C21 1.501(5) . ?
C19 C20 1.518(4) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.511(6) . ?
C22 C24 1.530(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.511(5) . ?
C25 C26 1.529(5) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 Ni2 P1 82.53(7) . . ?
C2 Ni2 P2 82.62(7) . . ?
P1 Ni2 P2 164.41(3) . . ?
C2 Ni2 Cl1 175.63(7) . . ?
P1 Ni2 Cl1 99.11(3) . . ?
P2 Ni2 Cl1 96.04(3) . . ?
O1 P1 C19 98.64(10) . . ?
O1 P1 C16 101.21(11) . . ?
C19 P1 C16 108.91(13) . . ?
O1 P1 Ni2 105.57(6) . . ?
C19 P1 Ni2 120.99(9) . . ?
C16 P1 Ni2 117.53(11) . . ?
O2 P2 C22 101.90(13) . . ?
O2 P2 C25 101.84(12) . . ?
C22 P2 C25 108.84(17) . . ?
O2 P2 Ni2 105.97(6) . . ?
C22 P2 Ni2 117.43(12) . . ?
C25 P2 Ni2 118.21(11) . . ?
C3 O1 P1 111.92(13) . . ?
C1 O2 P2 111.77(13) . . ?
C6 C1 O2 119.20(19) . . ?
C6 C1 C2 122.7(2) . . ?
O2 C1 C2 118.07(19) . . ?
C3 C2 C1 116.25(19) . . ?
C3 C2 Ni2 122.20(15) . . ?
C1 C2 Ni2 121.55(16) . . ?
C2 C3 O1 117.31(17) . . ?
C2 C3 C4 123.75(19) . . ?
O1 C3 C4 118.93(18) . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C8 124.53(19) . . ?
C5 C4 C8 118.90(18) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C8 N7 C14 107.82(18) . . ?
C8 N7 H7 127(2) . . ?
C14 N7 H7 125(2) . . ?
N9 C8 N7 112.09(19) . . ?
N9 C8 C4 123.71(19) . . ?
N7 C8 C4 124.16(18) . . ?
C8 N9 C15 104.88(18) . . ?
C11 C10 C15 117.9(2) . . ?
C11 C10 H10 121.1 . . ?
C15 C10 H10 121.1 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 116.5(2) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 H13 121.7 . . ?
N7 C14 C13 132.5(2) . . ?
N7 C14 C15 104.6(2) . . ?
C13 C14 C15 122.9(2) . . ?
N9 C15 C14 110.63(19) . . ?
N9 C15 C10 130.0(2) . . ?
C14 C15 C10 119.4(2) . . ?
C18 C16 C17 109.5(3) . . ?
C18 C16 P1 111.8(2) . . ?
C17 C16 P1 109.4(2) . . ?
C18 C16 H16 108.7 . . ?
C17 C16 H16 108.7 . . ?
P1 C16 H16 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.9(3) . . ?
C21 C19 P1 109.2(2) . . ?
C20 C19 P1 113.6(2) . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
P1 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 112.7(4) . . ?
C23 C22 P2 108.8(2) . . ?
C24 C22 P2 111.3(3) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
P2 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 112.0(3) . . ?
C27 C25 P2 108.8(2) . . ?
C26 C25 P2 112.9(2) . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
P2 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 P1 O1 C3 -132.58(16) . . . . ?
C16 P1 O1 C3 116.06(17) . . . . ?
Ni2 P1 O1 C3 -6.92(16) . . . . ?
C22 P2 O2 C1 -122.37(19) . . . . ?
C25 P2 O2 C1 125.21(19) . . . . ?
Ni2 P2 O2 C1 1.00(17) . . . . ?
P2 O2 C1 C6 179.59(18) . . . . ?
P2 O2 C1 C2 0.1(3) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
O2 C1 C2 C3 179.71(19) . . . . ?
C6 C1 C2 Ni2 179.10(18) . . . . ?
O2 C1 C2 Ni2 -1.4(3) . . . . ?
P1 Ni2 C2 C3 -4.35(18) . . . . ?
P2 Ni2 C2 C3 -179.59(19) . . . . ?
P1 Ni2 C2 C1 176.81(19) . . . . ?
P2 Ni2 C2 C1 1.57(18) . . . . ?
C1 C2 C3 O1 179.84(19) . . . . ?
Ni2 C2 C3 O1 0.9(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
Ni2 C2 C3 C4 179.95(17) . . . . ?
P1 O1 C3 C2 4.5(2) . . . . ?
P1 O1 C3 C4 -174.58(16) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
O1 C3 C4 C5 -179.8(2) . . . . ?
C2 C3 C4 C8 -178.1(2) . . . . ?
O1 C3 C4 C8 0.9(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C8 C4 C5 C6 179.1(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
O2 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C14 N7 C8 N9 -0.2(3) . . . . ?
C14 N7 C8 C4 -178.0(2) . . . . ?
C3 C4 C8 N9 171.1(2) . . . . ?
C5 C4 C8 N9 -8.2(3) . . . . ?
C3 C4 C8 N7 -11.4(3) . . . . ?
C5 C4 C8 N7 169.3(2) . . . . ?
N7 C8 N9 C15 0.9(3) . . . . ?
C4 C8 N9 C15 178.7(2) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C8 N7 C14 C13 178.2(3) . . . . ?
C8 N7 C14 C15 -0.6(3) . . . . ?
C12 C13 C14 N7 -179.2(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C8 N9 C15 C14 -1.2(3) . . . . ?
C8 N9 C15 C10 179.6(3) . . . . ?
N7 C14 C15 N9 1.1(3) . . . . ?
C13 C14 C15 N9 -177.8(3) . . . . ?
N7 C14 C15 C10 -179.6(2) . . . . ?
C13 C14 C15 C10 1.5(4) . . . . ?
C11 C10 C15 N9 178.3(3) . . . . ?
C11 C10 C15 C14 -0.8(4) . . . . ?
O1 P1 C16 C18 -173.6(3) . . . . ?
C19 P1 C16 C18 83.1(3) . . . . ?
Ni2 P1 C16 C18 -59.3(3) . . . . ?
O1 P1 C16 C17 -52.2(3) . . . . ?
C19 P1 C16 C17 -155.5(2) . . . . ?
Ni2 P1 C16 C17 62.1(3) . . . . ?
O1 P1 C19 C21 72.0(3) . . . . ?
C16 P1 C19 C21 177.1(2) . . . . ?
Ni2 P1 C19 C21 -42.0(3) . . . . ?
O1 P1 C19 C20 -163.5(2) . . . . ?
C16 P1 C19 C20 -58.5(3) . . . . ?
Ni2 P1 C19 C20 82.4(3) . . . . ?
O2 P2 C22 C23 70.9(3) . . . . ?
C25 P2 C22 C23 178.0(3) . . . . ?
Ni2 P2 C22 C23 -44.3(3) . . . . ?
O2 P2 C22 C24 -164.4(3) . . . . ?
C25 P2 C22 C24 -57.3(3) . . . . ?
Ni2 P2 C22 C24 80.4(3) . . . . ?
O2 P2 C25 C27 -67.4(2) . . . . ?
C22 P2 C25 C27 -174.5(2) . . . . ?
Ni2 P2 C25 C27 48.2(3) . . . . ?
O2 P2 C25 C26 57.5(3) . . . . ?
C22 P2 C25 C26 -49.6(3) . . . . ?
Ni2 P2 C25 C26 173.1(2) . . . . ?

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
N7 H7 O1 0.79(3) 2.23(3) 2.726(2) 121(2) .
C22 H22 Cl1 0.98 2.94 3.714(3) 136.3 4_566
C24 H24C Cl1 0.96 2.90 3.672(4) 138.1 .

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.062

