# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_compound1a
_database_code_depnum_ccdc_archive 'CCDC 2062939'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2024-10-31 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         ?
_chemical_formula_sum            'C32 H41 Cl3 Ni O4 P2'
_chemical_formula_weight         716.65

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'
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/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                   27.1448(13)
_cell_length_b                   9.4225(4)
_cell_length_c                   27.3977(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.154(2)
_cell_angle_gamma                90
_cell_volume                     7002.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.39

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_T_max  0.7452
_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   
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71062   27.169    9.426   27.404   90.014   92.174   90.030 
;

_diffrn_ambient_temperature      150(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       ω-scans
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            49359
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12841
_reflns_number_gt                10770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0317P)²+22.0797P] 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         12841
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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 0.16789(2) 0.84041(5) 0.42023(2) 0.02160(12) Uani 1 1 d . . . . .
Ni2 Ni 0.41861(2) 0.74059(6) 0.66645(2) 0.02610(13) Uani 1 1 d . . . . .
Cl1 Cl 0.15629(4) 0.84170(11) 0.34021(3) 0.0310(2) Uani 1 1 d . . . . .
Cl2 Cl 0.33772(3) 0.74534(12) 0.65686(4) 0.0336(2) Uani 1 1 d . . . . .
Cl3 Cl 0.07328(6) 0.5507(2) 0.58551(6) 0.0758(5) Uani 1 1 d . . . . .
Cl4 Cl 0.11466(10) 0.2711(2) 0.56940(7) 0.1077(7) Uani 1 1 d . . . . .
Cl5 Cl 0.56089(9) 0.1400(3) 0.66431(10) 0.1169(8) Uani 1 1 d . . . . .
Cl6 Cl 0.56797(8) 0.3653(3) 0.59262(8) 0.1179(8) Uani 1 1 d . . . . .
P1 P 0.09599(4) 0.91884(12) 0.43876(3) 0.0263(2) Uani 1 1 d . . . . .
P2 P 0.24172(4) 0.75391(11) 0.42317(3) 0.0224(2) Uani 1 1 d . . . . .
P3 P 0.42288(3) 0.66037(11) 0.74029(4) 0.0252(2) Uani 1 1 d . . . . .
P4 P 0.43611(4) 0.81920(14) 0.59493(4) 0.0353(3) Uani 1 1 d . . . . .
O1 O 0.09737(9) 0.9344(3) 0.49894(9) 0.0310(6) Uani 1 1 d . . . . .
O2 O 0.25781(9) 0.7386(3) 0.48205(9) 0.0247(6) Uani 1 1 d . . . . .
O3 O 0.19948(9) 0.8414(3) 0.64119(8) 0.0229(5) Uani 1 1 d . . . . .
O4 O 0.19006(12) 0.6041(3) 0.64657(9) 0.0355(7) Uani 1 1 d . . . . .
O5 O 0.48233(9) 0.6504(3) 0.75604(9) 0.0282(6) Uani 1 1 d . . . . .
O6 O 0.49657(10) 0.8376(4) 0.59552(10) 0.0444(8) Uani 1 1 d . . . . .
O7 O 0.64182(9) 0.7467(3) 0.69379(10) 0.0288(6) Uani 1 1 d . . . . .
O8 O 0.64609(10) 0.5098(3) 0.70583(10) 0.0327(7) Uani 1 1 d . . . . .
C1 C 0.14152(13) 0.8844(4) 0.51995(13) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.17738(13) 0.8359(4) 0.48870(12) 0.0210(8) Uani 1 1 d . . . . .
C3 C 0.22093(13) 0.7860(4) 0.51144(13) 0.0207(8) Uani 1 1 d . . . . .
C4 C 0.22926(13) 0.7833(4) 0.56182(13) 0.0214(8) Uani 1 1 d . . . . .
H4 H 0.259263 0.748623 0.576254 0.026 Uiso 1 1 calc R U . . .
C5 C 0.19183(14) 0.8334(4) 0.58982(12) 0.0225(8) Uani 1 1 d . . . . .
C6 C 0.14771(14) 0.8838(4) 0.57025(13) 0.0263(8) Uani 1 1 d . . . . .
H6 H 0.122518 0.916873 0.590557 0.032 Uiso 1 1 calc R U . . .
C7 C 0.07857(16) 1.0959(5) 0.41845(16) 0.0377(10) Uani 1 1 d . . . . .
H7 H 0.071853 1.090906 0.382355 0.045 Uiso 1 1 calc R U . . .
C8 C 0.12189(19) 1.1967(5) 0.4272(2) 0.0510(13) Uani 1 1 d . . . . .
H8A H 0.113296 1.290564 0.414029 0.076 Uiso 1 1 calc R U . . .
H8AB H 0.150730 1.159980 0.410798 0.076 Uiso 1 1 calc R U . . .
H8AC H 0.129508 1.204348 0.462330 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0316(2) 1.1519(6) 0.4412(2) 0.0613(15) Uani 1 1 d . . . . .
H9A H 0.023492 1.245482 0.427612 0.092 Uiso 1 1 calc R U . . .
H9AB H 0.037064 1.159691 0.476705 0.092 Uiso 1 1 calc R U . . .
H9AC H 0.004347 1.086155 0.433977 0.092 Uiso 1 1 calc R U . . .
C10 C 0.04232(15) 0.8055(5) 0.42853(15) 0.0367(10) Uani 1 1 d . . . . .
H10 H 0.015229 0.843149 0.448604 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0543(2) 0.6547(6) 0.4461(2) 0.0604(15) Uani 1 1 d . . . . .
H11A H 0.024768 0.595361 0.442420 0.091 Uiso 1 1 calc R U . . .
H11B H 0.065317 0.657395 0.480604 0.091 Uiso 1 1 calc R U . . .
H11C H 0.080533 0.614947 0.426657 0.091 Uiso 1 1 calc R U . . .
C12 C 0.02408(17) 0.8065(6) 0.37478(16) 0.0461(12) Uani 1 1 d . . . . .
H12A H -0.003903 0.741391 0.370429 0.069 Uiso 1 1 calc R U . . .
H12B H 0.050804 0.775936 0.354108 0.069 Uiso 1 1 calc R U . . .
H12C H 0.013709 0.902673 0.365503 0.069 Uiso 1 1 calc R U . . .
C13 C 0.29427(14) 0.8508(5) 0.40099(13) 0.0287(9) Uani 1 1 d . . . . .
H13 H 0.324910 0.803899 0.414448 0.034 Uiso 1 1 calc R U . . .
C14 C 0.29365(18) 1.0031(5) 0.42032(17) 0.0427(11) Uani 1 1 d . . . . .
H14A H 0.322723 1.053950 0.409383 0.064 Uiso 1 1 calc R U . . .
H14B H 0.294081 1.001598 0.456102 0.064 Uiso 1 1 calc R U . . .
H14C H 0.263738 1.051201 0.407873 0.064 Uiso 1 1 calc R U . . .
C15 C 0.29552(16) 0.8463(5) 0.34503(14) 0.0356(10) Uani 1 1 d . . . . .
H15A H 0.322586 0.905888 0.334127 0.053 Uiso 1 1 calc R U . . .
H15B H 0.264192 0.881851 0.330904 0.053 Uiso 1 1 calc R U . . .
H15C H 0.300590 0.748320 0.334327 0.053 Uiso 1 1 calc R U . . .
C16 C 0.24670(16) 0.5735(4) 0.40103(14) 0.0306(9) Uani 1 1 d . . . . .
H16 H 0.242345 0.577321 0.364651 0.037 Uiso 1 1 calc R U . . .
C17 C 0.20404(18) 0.4860(5) 0.41981(18) 0.0439(11) Uani 1 1 d . . . . .
H17A H 0.206049 0.388877 0.407263 0.066 Uiso 1 1 calc R U . . .
H17B H 0.172699 0.528775 0.408623 0.066 Uiso 1 1 calc R U . . .
H17C H 0.205985 0.484251 0.455593 0.066 Uiso 1 1 calc R U . . .
C18 C 0.29645(17) 0.5045(5) 0.41253(15) 0.0389(11) Uani 1 1 d . . . . .
H18A H 0.295511 0.405199 0.401857 0.058 Uiso 1 1 calc R U . . .
H18B H 0.303786 0.508502 0.447800 0.058 Uiso 1 1 calc R U . . .
H18C H 0.322116 0.555209 0.395336 0.058 Uiso 1 1 calc R U . . .
C19 C 0.19729(13) 0.7176(4) 0.66602(13) 0.0224(8) Uani 1 1 d . . . . .
C20 C 0.20371(13) 0.7371(4) 0.71976(13) 0.0208(8) Uani 1 1 d . . . . .
C21 C 0.19378(14) 0.6222(4) 0.74910(14) 0.0271(8) Uani 1 1 d . . . . .
H21 H 0.183499 0.535132 0.734510 0.033 Uiso 1 1 calc R U . . .
C22 C 0.19860(15) 0.6321(4) 0.79963(13) 0.0274(9) Uani 1 1 d . . . . .
H22 H 0.191616 0.551997 0.819282 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21363(13) 0.7588(4) 0.82158(13) 0.0233(8) Uani 1 1 d . . . . .
C24 C 0.22293(13) 0.8749(4) 0.79175(13) 0.0220(8) Uani 1 1 d . . . . .
H24 H 0.232677 0.962721 0.806184 0.026 Uiso 1 1 calc R U . . .
C25 C 0.21817(13) 0.8641(4) 0.74145(13) 0.0229(8) Uani 1 1 d . . . . .
H25 H 0.224841 0.944107 0.721656 0.027 Uiso 1 1 calc R U . . .
C26 C 0.22116(16) 0.7676(4) 0.87542(14) 0.0291(9) Uani 1 1 d . . . . .
C27 C 0.2367(2) 0.6495(5) 0.90196(15) 0.0481(13) Uani 1 1 d . . . . .
H27 H 0.241751 0.562300 0.885463 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2449(2) 0.6564(5) 0.95222(16) 0.0615(17) Uani 1 1 d . . . . .
H28 H 0.255903 0.574457 0.969661 0.074 Uiso 1 1 calc R U . . .
C29 C 0.2373(3) 0.7794(5) 0.97659(17) 0.0621(17) Uani 1 1 d . . . . .
H29 H 0.242335 0.783095 1.011070 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2223(2) 0.8993(5) 0.95101(16) 0.0521(14) Uani 1 1 d . . . . .
H30 H 0.217554 0.985866 0.967955 0.063 Uiso 1 1 calc R U . . .
C31 C 0.21418(18) 0.8939(5) 0.90089(14) 0.0386(11) Uani 1 1 d . . . . .
H31 H 0.203767 0.976745 0.883667 0.046 Uiso 1 1 calc R U . . .
C32 C 0.51144(13) 0.6962(4) 0.71880(14) 0.0243(8) Uani 1 1 d . . . . .
C33 C 0.48779(13) 0.7413(4) 0.67524(14) 0.0266(8) Uani 1 1 d . . . . .
C34 C 0.51881(15) 0.7879(5) 0.63908(15) 0.0342(10) Uani 1 1 d . . . . .
C35 C 0.56966(15) 0.7876(5) 0.64398(16) 0.0346(10) Uani 1 1 d . . . . .
H35 H 0.589694 0.818107 0.618286 0.042 Uiso 1 1 calc R U . . .
C36 C 0.58997(13) 0.7407(4) 0.68829(15) 0.0282(9) Uani 1 1 d . . . . .
C37 C 0.56234(13) 0.6961(4) 0.72671(14) 0.0274(9) Uani 1 1 d . . . . .
H37 H 0.577315 0.666854 0.756957 0.033 Uiso 1 1 calc R U . . .
C38 C 0.40013(14) 0.7705(5) 0.78934(15) 0.0326(9) Uani 1 1 d . . . . .
H38 H 0.416668 0.739202 0.820745 0.039 Uiso 1 1 calc R U . . .
C39 C 0.34447(14) 0.7561(5) 0.79419(16) 0.0352(10) Uani 1 1 d . . . . .
H39A H 0.333157 0.825908 0.817813 0.053 Uiso 1 1 calc R U . . .
H39B H 0.336739 0.660290 0.805496 0.053 Uiso 1 1 calc R U . . .
H39C H 0.327798 0.772975 0.762365 0.053 Uiso 1 1 calc R U . . .
C40 C 0.41539(17) 0.9237(5) 0.77962(19) 0.0458(12) Uani 1 1 d . . . . .
H40A H 0.405448 0.984140 0.806642 0.069 Uiso 1 1 calc R U . . .
H40B H 0.399274 0.956702 0.749093 0.069 Uiso 1 1 calc R U . . .
H40C H 0.451250 0.928455 0.776902 0.069 Uiso 1 1 calc R U . . .
C41 C 0.40156(14) 0.4812(5) 0.75120(16) 0.0357(10) Uani 1 1 d . . . . .
H41 H 0.364882 0.482313 0.746152 0.043 Uiso 1 1 calc R U . . .
C42 C 0.42146(19) 0.3799(5) 0.71333(19) 0.0487(12) Uani 1 1 d . . . . .
H42A H 0.406702 0.285838 0.717327 0.073 Uiso 1 1 calc R U . . .
H42B H 0.457360 0.372800 0.717818 0.073 Uiso 1 1 calc R U . . .
H42C H 0.413103 0.415760 0.680481 0.073 Uiso 1 1 calc R U . . .
C43 C 0.41246(16) 0.4302(5) 0.80355(17) 0.0433(11) Uani 1 1 d . . . . .
H43A H 0.403015 0.330225 0.806363 0.065 Uiso 1 1 calc R U . . .
H43B H 0.393578 0.487291 0.826177 0.065 Uiso 1 1 calc R U . . .
H43C H 0.447757 0.440439 0.811614 0.065 Uiso 1 1 calc R U . . .
C44 C 0.42601(18) 0.7061(6) 0.54170(17) 0.0509(13) Uani 1 1 d . . . . .
H44 H 0.445462 0.745116 0.514465 0.061 Uiso 1 1 calc R U . . .
C45 C 0.4452(3) 0.5569(8) 0.5539(2) 0.087(2) Uani 1 1 d . . . . .
H45A H 0.443880 0.498484 0.524292 0.131 Uiso 1 1 calc R U . . .
H45B H 0.424698 0.513814 0.578563 0.131 Uiso 1 1 calc R U . . .
H45C H 0.479372 0.563072 0.566647 0.131 Uiso 1 1 calc R U . . .
C46 C 0.3718(2) 0.7031(9) 0.5251(2) 0.079(2) Uani 1 1 d . . . . .
H46A H 0.367118 0.635294 0.498230 0.119 Uiso 1 1 calc R U . . .
H46B H 0.361668 0.797926 0.513978 0.119 Uiso 1 1 calc R U . . .
H46C H 0.351833 0.674296 0.552460 0.119 Uiso 1 1 calc R U . . .
C47 C 0.41332(19) 0.9956(6) 0.57743(19) 0.0536(13) Uani 1 1 d . . . . .
H47 H 0.376881 0.987184 0.571333 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4216(2) 1.0981(7) 0.6199(2) 0.0690(17) Uani 1 1 d . . . . .
H48A H 0.405884 1.189232 0.611865 0.104 Uiso 1 1 calc R U . . .
H48B H 0.457072 1.112582 0.625957 0.104 Uiso 1 1 calc R U . . .
H48C H 0.407223 1.058639 0.649237 0.104 Uiso 1 1 calc R U . . .
C49 C 0.4349(3) 1.0555(8) 0.5306(3) 0.094(2) Uani 1 1 d . . . . .
H49A H 0.420390 1.148918 0.523543 0.141 Uiso 1 1 calc R U . . .
H49B H 0.427232 0.991093 0.503308 0.141 Uiso 1 1 calc R U . . .
H49C H 0.470694 1.064862 0.535202 0.141 Uiso 1 1 calc R U . . .
C50 C 0.66626(14) 0.6225(4) 0.70253(13) 0.0250(8) Uani 1 1 d . . . . .
C51 C 0.72038(13) 0.6434(4) 0.70556(12) 0.0211(8) Uani 1 1 d . . . . .
C52 C 0.74283(13) 0.7682(4) 0.69108(13) 0.0235(8) Uani 1 1 d . . . . .
H52 H 0.723293 0.847649 0.681277 0.028 Uiso 1 1 calc R U . . .
C53 C 0.79383(13) 0.7766(4) 0.69096(13) 0.0229(8) Uani 1 1 d . . . . .
H53 H 0.808987 0.861792 0.680664 0.028 Uiso 1 1 calc R U . . .
C54 C 0.82330(13) 0.6616(4) 0.70574(13) 0.0218(8) Uani 1 1 d . . . . .
C55 C 0.80023(14) 0.5385(4) 0.72124(13) 0.0237(8) Uani 1 1 d . . . . .
H55 H 0.819709 0.460177 0.732186 0.028 Uiso 1 1 calc R U . . .
C56 C 0.74944(14) 0.5285(4) 0.72095(13) 0.0238(8) Uani 1 1 d . . . . .
H56 H 0.734280 0.443257 0.731247 0.029 Uiso 1 1 calc R U . . .
C57 C 0.87804(13) 0.6695(4) 0.70357(14) 0.0258(8) Uani 1 1 d . . . . .
C58 C 0.90264(14) 0.7968(4) 0.71226(14) 0.0273(9) Uani 1 1 d . . . . .
H58 H 0.884566 0.879462 0.720160 0.033 Uiso 1 1 calc R U . . .
C59 C 0.95347(15) 0.8036(5) 0.70943(17) 0.0358(10) Uani 1 1 d . . . . .
H59 H 0.970098 0.890609 0.715964 0.043 Uiso 1 1 calc R U . . .
C60 C 0.98002(15) 0.6852(5) 0.6972(2) 0.0473(13) Uani 1 1 d . . . . .
H60 H 1.014829 0.690524 0.695179 0.057 Uiso 1 1 calc R U . . .
C61 C 0.95579(16) 0.5586(5) 0.6880(2) 0.0533(14) Uani 1 1 d . . . . .
H61 H 0.974030 0.476882 0.679338 0.064 Uiso 1 1 calc R U . . .
C62 C 0.90494(15) 0.5499(5) 0.69117(17) 0.0381(10) Uani 1 1 d . . . . .
H62 H 0.888532 0.462339 0.684909 0.046 Uiso 1 1 calc R U . . .
C63 C 0.1239(2) 0.4573(7) 0.5639(2) 0.0721(18) Uani 1 1 d . . . . .
H63A H 0.154135 0.485183 0.582891 0.086 Uiso 1 1 calc R U . . .
H63B H 0.128477 0.481826 0.529251 0.086 Uiso 1 1 calc R U . . .
C64 C 0.5580(3) 0.3259(9) 0.6518(3) 0.104(3) Uani 1 1 d . . . . .
H64A H 0.525172 0.362027 0.660288 0.124 Uiso 1 1 calc R U . . .
H64B H 0.582999 0.375300 0.672935 0.124 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(3) . ?
Ni1 P2 2.1623(11) . ?
Ni1 P1 2.1649(11) . ?
Ni1 Cl1 2.2030(10) . ?
Ni2 C33 1.884(4) . ?
Ni2 P3 2.1586(11) . ?
Ni2 P4 2.1640(12) . ?
Ni2 Cl2 2.2022(10) . ?
Cl3 C63 1.753(7) . ?
Cl4 C63 1.779(7) . ?
Cl5 C64 1.786(9) . ?
Cl6 C64 1.696(8) . ?
P1 O1 1.654(3) . ?
P1 C7 1.816(5) . ?
P1 C10 1.820(4) . ?
P2 O2 1.661(2) . ?
P2 C16 1.812(4) . ?
P2 C13 1.818(4) . ?
P3 O5 1.657(3) . ?
P3 C41 1.814(4) . ?
P3 C38 1.824(4) . ?
P4 O6 1.650(3) . ?
P4 C44 1.819(5) . ?
P4 C47 1.831(6) . ?
O1 C1 1.392(4) . ?
O2 C3 1.382(4) . ?
O3 C19 1.352(4) . ?
O3 C5 1.417(4) . ?
O4 C19 1.208(5) . ?
O5 C32 1.383(4) . ?
O6 C34 1.398(5) . ?
O7 C50 1.363(5) . ?
O7 C36 1.411(4) . ?
O8 C50 1.199(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.378(5) . ?
C7 C8 1.523(7) . ?
C7 C9 1.533(6) . ?
C10 C11 1.531(7) . ?
C10 C12 1.536(6) . ?
C13 C14 1.530(6) . ?
C13 C15 1.535(5) . ?
C16 C18 1.521(6) . ?
C16 C17 1.526(6) . ?
C19 C20 1.487(5) . ?
C20 C21 1.381(5) . ?
C20 C25 1.386(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.391(6) . ?
C23 C24 1.394(5) . ?
C23 C26 1.484(5) . ?
C24 C25 1.383(5) . ?
C26 C27 1.387(6) . ?
C26 C31 1.395(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.357(7) . ?
C29 C30 1.383(7) . ?
C30 C31 1.384(6) . ?
C32 C37 1.390(5) . ?
C32 C33 1.400(5) . ?
C33 C34 1.395(6) . ?
C34 C35 1.382(6) . ?
C35 C36 1.387(6) . ?
C36 C37 1.381(6) . ?
C38 C39 1.528(5) . ?
C38 C40 1.528(7) . ?
C41 C42 1.524(7) . ?
C41 C43 1.531(6) . ?
C44 C46 1.523(7) . ?
C44 C45 1.532(9) . ?
C47 C48 1.523(8) . ?
C47 C49 1.537(8) . ?
C50 C51 1.482(5) . ?
C51 C52 1.389(5) . ?
C51 C56 1.396(5) . ?
C52 C53 1.387(5) . ?
C53 C54 1.398(5) . ?
C54 C55 1.392(5) . ?
C54 C57 1.491(5) . ?
C55 C56 1.382(5) . ?
C57 C58 1.389(6) . ?
C57 C62 1.392(6) . ?
C58 C59 1.386(5) . ?
C59 C60 1.376(6) . ?
C60 C61 1.381(7) . ?
C61 C62 1.389(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 Ni1 P2 82.09(11) . . ?
C2 Ni1 P1 82.24(11) . . ?
P2 Ni1 P1 164.23(4) . . ?
C2 Ni1 Cl1 178.96(12) . . ?
P2 Ni1 Cl1 97.86(4) . . ?
P1 Ni1 Cl1 97.77(4) . . ?
C33 Ni2 P3 82.14(12) . . ?
C33 Ni2 P4 82.13(12) . . ?
P3 Ni2 P4 164.26(4) . . ?
C33 Ni2 Cl2 178.56(13) . . ?
P3 Ni2 Cl2 97.88(4) . . ?
P4 Ni2 Cl2 97.86(4) . . ?
O1 P1 C7 102.69(18) . . ?
O1 P1 C10 101.17(17) . . ?
C7 P1 C10 107.1(2) . . ?
O1 P1 Ni1 106.10(10) . . ?
C7 P1 Ni1 117.94(15) . . ?
C10 P1 Ni1 119.14(16) . . ?
O2 P2 C16 102.92(16) . . ?
O2 P2 C13 100.79(16) . . ?
C16 P2 C13 106.86(19) . . ?
O2 P2 Ni1 106.16(10) . . ?
C16 P2 Ni1 114.95(14) . . ?
C13 P2 Ni1 122.43(14) . . ?
O5 P3 C41 102.59(17) . . ?
O5 P3 C38 101.18(16) . . ?
C41 P3 C38 106.8(2) . . ?
O5 P3 Ni2 106.34(10) . . ?
C41 P3 Ni2 118.31(15) . . ?
C38 P3 Ni2 118.92(15) . . ?
O6 P4 C44 100.9(2) . . ?
O6 P4 C47 103.5(2) . . ?
C44 P4 C47 106.4(3) . . ?
O6 P4 Ni2 106.21(11) . . ?
C44 P4 Ni2 119.6(2) . . ?
C47 P4 Ni2 117.67(17) . . ?
C1 O1 P1 111.6(2) . . ?
C3 O2 P2 111.6(2) . . ?
C19 O3 C5 116.5(3) . . ?
C32 O5 P3 111.6(2) . . ?
C34 O6 P4 111.8(3) . . ?
C50 O7 C36 117.5(3) . . ?
C6 C1 O1 119.0(3) . . ?
C6 C1 C2 123.2(3) . . ?
O1 C1 C2 117.8(3) . . ?
C3 C2 C1 115.7(3) . . ?
C3 C2 Ni1 122.2(3) . . ?
C1 C2 Ni1 122.0(3) . . ?
O2 C3 C4 118.6(3) . . ?
O2 C3 C2 117.9(3) . . ?
C4 C3 C2 123.5(3) . . ?
C5 C4 C3 116.8(3) . . ?
C6 C5 C4 123.3(3) . . ?
C6 C5 O3 117.5(3) . . ?
C4 C5 O3 119.1(3) . . ?
C5 C6 C1 117.4(3) . . ?
C8 C7 C9 111.7(4) . . ?
C8 C7 P1 109.5(3) . . ?
C9 C7 P1 113.7(3) . . ?
C11 C10 C12 111.4(4) . . ?
C11 C10 P1 109.7(3) . . ?
C12 C10 P1 111.8(3) . . ?
C14 C13 C15 111.9(3) . . ?
C14 C13 P2 109.6(3) . . ?
C15 C13 P2 111.5(3) . . ?
C18 C16 C17 112.2(4) . . ?
C18 C16 P2 114.1(3) . . ?
C17 C16 P2 109.1(3) . . ?
O4 C19 O3 123.4(3) . . ?
O4 C19 C20 123.8(3) . . ?
O3 C19 C20 112.7(3) . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 C19 117.5(3) . . ?
C25 C20 C19 123.5(3) . . ?
C20 C21 C22 121.0(4) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C26 120.3(3) . . ?
C24 C23 C26 121.1(4) . . ?
C25 C24 C23 120.9(3) . . ?
C24 C25 C20 120.3(3) . . ?
C27 C26 C31 117.8(4) . . ?
C27 C26 C23 120.3(4) . . ?
C31 C26 C23 121.9(3) . . ?
C26 C27 C28 121.1(4) . . ?
C29 C28 C27 120.4(4) . . ?
C28 C29 C30 119.7(4) . . ?
C29 C30 C31 120.4(4) . . ?
C30 C31 C26 120.5(4) . . ?
O5 C32 C37 118.5(3) . . ?
O5 C32 C33 117.9(3) . . ?
C37 C32 C33 123.7(4) . . ?
C34 C33 C32 115.6(3) . . ?
C34 C33 Ni2 122.4(3) . . ?
C32 C33 Ni2 122.1(3) . . ?
C35 C34 C33 123.9(4) . . ?
C35 C34 O6 118.8(4) . . ?
C33 C34 O6 117.3(3) . . ?
C34 C35 C36 116.6(4) . . ?
C37 C36 C35 123.7(4) . . ?
C37 C36 O7 119.9(3) . . ?
C35 C36 O7 116.3(3) . . ?
C36 C37 C32 116.5(4) . . ?
C39 C38 C40 112.0(4) . . ?
C39 C38 P3 112.2(3) . . ?
C40 C38 P3 107.9(3) . . ?
C42 C41 C43 112.4(4) . . ?
C42 C41 P3 110.3(3) . . ?
C43 C41 P3 113.3(3) . . ?
C46 C44 C45 111.4(6) . . ?
C46 C44 P4 111.4(4) . . ?
C45 C44 P4 108.8(4) . . ?
C48 C47 C49 110.7(5) . . ?
C48 C47 P4 109.7(4) . . ?
C49 C47 P4 114.6(4) . . ?
O8 C50 O7 123.6(3) . . ?
O8 C50 C51 124.6(4) . . ?
O7 C50 C51 111.7(3) . . ?
C52 C51 C56 119.6(3) . . ?
C52 C51 C50 122.8(3) . . ?
C56 C51 C50 117.5(3) . . ?
C53 C52 C51 119.8(4) . . ?
C52 C53 C54 121.1(3) . . ?
C55 C54 C53 118.4(3) . . ?
C55 C54 C57 120.9(3) . . ?
C53 C54 C57 120.7(3) . . ?
C56 C55 C54 121.0(3) . . ?
C55 C56 C51 120.1(3) . . ?
C58 C57 C62 119.2(3) . . ?
C58 C57 C54 120.6(3) . . ?
C62 C57 C54 120.1(4) . . ?
C59 C58 C57 120.2(4) . . ?
C60 C59 C58 120.5(4) . . ?
C59 C60 C61 119.6(4) . . ?
C60 C61 C62 120.5(4) . . ?
C61 C62 C57 120.0(4) . . ?
Cl3 C63 Cl4 110.6(3) . . ?
Cl6 C64 Cl5 113.0(4) . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.082



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

data_compound3b
_database_code_depnum_ccdc_archive 'CCDC 2062941'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2024-10-31 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         ?
_chemical_formula_sum            'C41 H29 Cl Ni O4 P2'
_chemical_formula_weight         741.74

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'
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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.1360(4)
_cell_length_b                   29.4452(16)
_cell_length_c                   12.7283(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.484(2)
_cell_angle_gamma                90
_cell_volume                     3413.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.36

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_T_max  0.7452
_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   
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71071    9.134   29.436   12.722   89.948   94.482   90.021 
;

_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       ω-scans
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            35264
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         25.369
_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             6251
_reflns_number_gt                5107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0294P)²+3.2891P] 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         6251
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 0.50141(4) 0.65872(2) 0.56752(3) 0.03206(10) Uani 1 1 d . . . . .
Cl1 Cl 0.59279(8) 0.70297(2) 0.45158(6) 0.04935(19) Uani 1 1 d . . . . .
P1 P 0.56260(8) 0.59646(2) 0.49380(5) 0.03559(17) Uani 1 1 d . . . . .
P2 P 0.40532(7) 0.70834(2) 0.66754(5) 0.03378(17) Uani 1 1 d . . . . .
O1 O 0.4984(2) 0.55493(6) 0.56387(15) 0.0444(5) Uani 1 1 d . . . . .
O2 O 0.3582(2) 0.67965(6) 0.77154(14) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.2983(2) 0.52760(7) 0.89322(14) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.0973(3) 0.50603(9) 0.7945(2) 0.0781(8) Uani 1 1 d . . . . .
C1 C 0.4394(3) 0.57159(9) 0.6538(2) 0.0357(6) Uani 1 1 d . . . . .
C2 C 0.4312(3) 0.61829(9) 0.6662(2) 0.0333(6) Uani 1 1 d . . . . .
C3 C 0.3705(3) 0.63321(9) 0.7572(2) 0.0344(6) Uani 1 1 d . . . . .
C4 C 0.3217(3) 0.60404(9) 0.8325(2) 0.0392(6) Uani 1 1 d . . . . .
H4 H 0.281610 0.614957 0.892463 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3353(3) 0.55816(9) 0.8145(2) 0.0397(7) Uani 1 1 d . . . . .
C6 C 0.3935(3) 0.54084(9) 0.7264(2) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.401533 0.509696 0.716057 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4857(3) 0.58342(9) 0.3626(2) 0.0401(7) Uani 1 1 d . . . . .
C8 C 0.3770(3) 0.55076(11) 0.3454(3) 0.0523(8) Uani 1 1 d . . . . .
H8 H 0.345697 0.534234 0.401692 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3153(4) 0.54277(14) 0.2443(3) 0.0708(11) Uani 1 1 d . . . . .
H9 H 0.242087 0.520978 0.232772 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3613(5) 0.56669(15) 0.1621(3) 0.0793(13) Uani 1 1 d . . . . .
H10 H 0.319497 0.560987 0.094424 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4685(5) 0.59919(14) 0.1772(3) 0.0788(12) Uani 1 1 d . . . . .
H11 H 0.499371 0.615238 0.119992 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5307(4) 0.60800(12) 0.2780(2) 0.0599(9) Uani 1 1 d . . . . .
H12 H 0.602382 0.630314 0.288755 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7562(3) 0.58347(9) 0.4985(2) 0.0414(7) Uani 1 1 d . . . . .
C14 C 0.8367(4) 0.59170(14) 0.5931(3) 0.0709(11) Uani 1 1 d . . . . .
H14 H 0.790508 0.604232 0.648929 0.085 Uiso 1 1 calc R U . . .
C15 C 0.9841(4) 0.58161(15) 0.6059(4) 0.0822(12) Uani 1 1 d . . . . .
H15 H 1.037001 0.586928 0.670167 0.099 Uiso 1 1 calc R U . . .
C16 C 1.0522(4) 0.56371(14) 0.5235(4) 0.0782(12) Uani 1 1 d . . . . .
H16 H 1.152299 0.557558 0.531248 0.094 Uiso 1 1 calc R U . . .
C17 C 0.9754(4) 0.55490(13) 0.4309(3) 0.0718(11) Uani 1 1 d . . . . .
H17 H 1.022416 0.542268 0.375678 0.086 Uiso 1 1 calc R U . . .
C18 C 0.8264(3) 0.56459(11) 0.4177(3) 0.0542(8) Uani 1 1 d . . . . .
H18 H 0.773977 0.558252 0.353804 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2315(3) 0.73055(10) 0.6141(2) 0.0399(7) Uani 1 1 d . . . . .
C20 C 0.1058(3) 0.70461(13) 0.6199(3) 0.0629(9) Uani 1 1 d . . . . .
H20 H 0.110846 0.676976 0.655362 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0259(4) 0.71951(17) 0.5736(3) 0.0800(12) Uani 1 1 d . . . . .
H21 H -0.109824 0.701945 0.577711 0.096 Uiso 1 1 calc R U . . .
C22 C -0.0343(4) 0.75994(17) 0.5215(3) 0.0820(13) Uani 1 1 d . . . . .
H22 H -0.124560 0.770138 0.491640 0.098 Uiso 1 1 calc R U . . .
C23 C 0.0878(4) 0.78547(14) 0.5128(3) 0.0770(11) Uani 1 1 d . . . . .
H23 H 0.081772 0.812663 0.475535 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2220(4) 0.77077(12) 0.5599(3) 0.0610(9) Uani 1 1 d . . . . .
H24 H 0.305700 0.788348 0.554655 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5047(3) 0.75590(9) 0.7255(2) 0.0394(6) Uani 1 1 d . . . . .
C26 C 0.4346(4) 0.78938(11) 0.7796(3) 0.0600(9) Uani 1 1 d . . . . .
H26 H 0.333420 0.788434 0.783336 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5161(5) 0.82414(13) 0.8280(3) 0.0791(12) Uani 1 1 d . . . . .
H27 H 0.469457 0.846598 0.864360 0.095 Uiso 1 1 calc R U . . .
C28 C 0.6643(5) 0.82573(14) 0.8227(3) 0.0825(13) Uani 1 1 d . . . . .
H28 H 0.718180 0.849319 0.855300 0.099 Uiso 1 1 calc R U . . .
C29 C 0.7342(4) 0.79303(14) 0.7700(3) 0.0772(12) Uani 1 1 d . . . . .
H29 H 0.835559 0.794116 0.767345 0.093 Uiso 1 1 calc R U . . .
C30 C 0.6542(3) 0.75810(11) 0.7202(3) 0.0551(8) Uani 1 1 d . . . . .
H30 H 0.701815 0.736083 0.683055 0.066 Uiso 1 1 calc R U . . .
C31 C 0.0662(3) 0.43040(10) 0.9269(2) 0.0475(7) Uani 1 1 d . . . . .
H31 H -0.002918 0.434364 0.870020 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1759(3) 0.46183(10) 0.9448(2) 0.0427(7) Uani 1 1 d . . . . .
C33 C 0.2815(4) 0.45585(10) 1.0307(2) 0.0511(8) Uani 1 1 d . . . . .
H33 H 0.357131 0.476819 1.042555 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2733(4) 0.41950(10) 1.0963(2) 0.0554(8) Uani 1 1 d . . . . .
H34 H 0.343119 0.416143 1.153008 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1501(4) 0.34821(11) 1.1448(3) 0.0616(9) Uani 1 1 d . . . . .
H35 H 0.218184 0.344006 1.202217 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0427(4) 0.31741(11) 1.1247(3) 0.0650(10) Uani 1 1 d . . . . .
H36 H 0.036667 0.292492 1.169016 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0597(4) 0.32230(11) 1.0384(3) 0.0626(10) Uani 1 1 d . . . . .
H37 H -0.132496 0.300506 1.025217 0.075 Uiso 1 1 calc R U . . .
C38 C -0.0538(3) 0.35879(11) 0.9732(3) 0.0553(8) Uani 1 1 d . . . . .
H38 H -0.122336 0.361668 0.915664 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0556(3) 0.39234(9) 0.9923(2) 0.0428(7) Uani 1 1 d . . . . .
C40 C 0.1610(4) 0.38697(10) 1.0797(2) 0.0474(7) Uani 1 1 d . . . . .
C41 C 0.1814(3) 0.49985(10) 0.8694(2) 0.0474(7) 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
Ni1 C2 1.880(3) . ?
Ni1 P1 2.1533(8) . ?
Ni1 P2 2.1680(7) . ?
Ni1 Cl1 2.1829(8) . ?
P1 O1 1.648(2) . ?
P1 C7 1.801(3) . ?
P1 C13 1.806(3) . ?
P2 O2 1.6553(19) . ?
P2 C25 1.796(3) . ?
P2 C19 1.801(3) . ?
O1 C1 1.392(3) . ?
O2 C3 1.385(3) . ?
O3 C41 1.359(3) . ?
O3 C5 1.408(3) . ?
O4 C41 1.191(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9300 . ?
C7 C12 1.387(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.371(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.370(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.374(4) . ?
C25 C26 1.388(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.370(4) . ?
C31 C39 1.404(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.411(4) . ?
C32 C41 1.478(4) . ?
C33 C34 1.363(4) . ?
C33 H33 0.9300 . ?
C34 C40 1.408(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.346(5) . ?
C35 C40 1.419(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.413(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.422(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ni1 P1 82.28(8) . . ?
C2 Ni1 P2 81.91(8) . . ?
P1 Ni1 P2 163.83(3) . . ?
C2 Ni1 Cl1 176.79(8) . . ?
P1 Ni1 Cl1 95.03(3) . . ?
P2 Ni1 Cl1 100.87(3) . . ?
O1 P1 C7 102.36(12) . . ?
O1 P1 C13 102.37(12) . . ?
C7 P1 C13 107.17(13) . . ?
O1 P1 Ni1 106.29(7) . . ?
C7 P1 Ni1 119.32(9) . . ?
C13 P1 Ni1 116.92(10) . . ?
O2 P2 C25 102.96(12) . . ?
O2 P2 C19 102.16(12) . . ?
C25 P2 C19 105.94(13) . . ?
O2 P2 Ni1 105.57(7) . . ?
C25 P2 Ni1 123.48(10) . . ?
C19 P2 Ni1 114.10(9) . . ?
C1 O1 P1 111.13(16) . . ?
C3 O2 P2 111.71(16) . . ?
C41 O3 C5 117.0(2) . . ?
C6 C1 C2 123.5(2) . . ?
C6 C1 O1 118.4(2) . . ?
C2 C1 O1 118.1(2) . . ?
C1 C2 C3 115.8(2) . . ?
C1 C2 Ni1 121.8(2) . . ?
C3 C2 Ni1 122.31(19) . . ?
O2 C3 C4 119.2(2) . . ?
O2 C3 C2 117.5(2) . . ?
C4 C3 C2 123.3(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C6 C5 C4 123.0(3) . . ?
C6 C5 O3 118.2(2) . . ?
C4 C5 O3 118.6(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 H6 121.3 . . ?
C1 C6 H6 121.3 . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 119.4(2) . . ?
C8 C7 P1 121.1(2) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 P1 125.1(2) . . ?
C14 C13 P1 116.4(2) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 P2 121.6(2) . . ?
C20 C19 P2 119.3(2) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.3(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 119.3(3) . . ?
C30 C25 P2 119.3(2) . . ?
C26 C25 P2 121.3(2) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.2(3) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C39 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C39 C31 H31 119.2 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 C41 117.7(3) . . ?
C33 C32 C41 122.8(3) . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C40 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C40 C34 H34 119.5 . . ?
C36 C35 C40 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C40 C35 H35 119.5 . . ?
C35 C36 C37 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C31 C39 C38 122.5(3) . . ?
C31 C39 C40 118.6(3) . . ?
C38 C39 C40 118.9(3) . . ?
C34 C40 C35 122.9(3) . . ?
C34 C40 C39 118.9(3) . . ?
C35 C40 C39 118.2(3) . . ?
O4 C41 O3 122.2(3) . . ?
O4 C41 C32 125.7(3) . . ?
O3 C41 C32 112.1(2) . . ?

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 -132.22(18) . . . . ?
C13 P1 O1 C1 116.83(18) . . . . ?
Ni1 P1 O1 C1 -6.33(18) . . . . ?
C25 P2 O2 C3 -140.37(18) . . . . ?
C19 P2 O2 C3 109.88(19) . . . . ?
Ni1 P2 O2 C3 -9.70(18) . . . . ?
P1 O1 C1 C6 -173.9(2) . . . . ?
P1 O1 C1 C2 5.5(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
O1 C1 C2 C3 179.6(2) . . . . ?
C6 C1 C2 Ni1 177.8(2) . . . . ?
O1 C1 C2 Ni1 -1.6(3) . . . . ?
P1 Ni1 C2 C1 -2.1(2) . . . . ?
P2 Ni1 C2 C1 174.5(2) . . . . ?
P1 Ni1 C2 C3 176.6(2) . . . . ?
P2 Ni1 C2 C3 -6.8(2) . . . . ?
P2 O2 C3 C4 -173.8(2) . . . . ?
P2 O2 C3 C2 5.8(3) . . . . ?
C1 C2 C3 O2 -179.0(2) . . . . ?
Ni1 C2 C3 O2 2.3(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
Ni1 C2 C3 C4 -178.2(2) . . . . ?
O2 C3 C4 C5 179.6(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C3 C4 C5 O3 174.9(2) . . . . ?
C41 O3 C5 C6 -69.7(3) . . . . ?
C41 O3 C5 C4 114.9(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
O3 C5 C6 C1 -175.2(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
O1 C1 C6 C5 -179.9(2) . . . . ?
O1 P1 C7 C12 -171.8(2) . . . . ?
C13 P1 C7 C12 -64.5(3) . . . . ?
Ni1 P1 C7 C12 71.3(3) . . . . ?
O1 P1 C7 C8 11.4(3) . . . . ?
C13 P1 C7 C8 118.7(2) . . . . ?
Ni1 P1 C7 C8 -105.5(2) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
P1 C7 C8 C9 177.2(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
P1 C7 C12 C11 -177.9(3) . . . . ?
O1 P1 C13 C18 103.7(3) . . . . ?
C7 P1 C13 C18 -3.6(3) . . . . ?
Ni1 P1 C13 C18 -140.7(2) . . . . ?
O1 P1 C13 C14 -73.5(3) . . . . ?
C7 P1 C13 C14 179.3(3) . . . . ?
Ni1 P1 C13 C14 42.2(3) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
P1 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
P1 C13 C18 C17 -178.3(3) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
O2 P2 C19 C24 150.2(3) . . . . ?
C25 P2 C19 C24 42.8(3) . . . . ?
Ni1 P2 C19 C24 -96.4(3) . . . . ?
O2 P2 C19 C20 -35.3(3) . . . . ?
C25 P2 C19 C20 -142.8(3) . . . . ?
Ni1 P2 C19 C20 78.1(3) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
P2 C19 C20 C21 -175.6(3) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 -1.7(7) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
P2 C19 C24 C23 175.2(3) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
O2 P2 C25 C30 108.9(3) . . . . ?
C19 P2 C25 C30 -144.2(2) . . . . ?
Ni1 P2 C25 C30 -9.9(3) . . . . ?
O2 P2 C25 C26 -68.1(3) . . . . ?
C19 P2 C25 C26 38.8(3) . . . . ?
Ni1 P2 C25 C26 173.0(2) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
P2 C25 C26 C27 176.5(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C26 C25 C30 C29 1.1(5) . . . . ?
P2 C25 C30 C29 -176.0(3) . . . . ?
C28 C29 C30 C25 -1.2(6) . . . . ?
C39 C31 C32 C33 0.3(5) . . . . ?
C39 C31 C32 C41 177.7(3) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C41 C32 C33 C34 -178.3(3) . . . . ?
C32 C33 C34 C40 0.6(5) . . . . ?
C40 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C32 C31 C39 C38 -177.9(3) . . . . ?
C32 C31 C39 C40 0.7(5) . . . . ?
C37 C38 C39 C31 179.7(3) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C33 C34 C40 C35 178.7(3) . . . . ?
C33 C34 C40 C39 0.4(5) . . . . ?
C36 C35 C40 C34 -178.5(3) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
C31 C39 C40 C34 -1.1(4) . . . . ?
C38 C39 C40 C34 177.6(3) . . . . ?
C31 C39 C40 C35 -179.5(3) . . . . ?
C38 C39 C40 C35 -0.8(4) . . . . ?
C5 O3 C41 O4 -13.4(4) . . . . ?
C5 O3 C41 C32 165.1(2) . . . . ?
C31 C32 C41 O4 1.0(5) . . . . ?
C33 C32 C41 O4 178.3(3) . . . . ?
C31 C32 C41 O3 -177.5(3) . . . . ?
C33 C32 C41 O3 -0.2(4) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_compound2b
_database_code_depnum_ccdc_archive 'CCDC 2062940'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNAM
Mexico
;
_audit_update_record             
;
2021-02-14 deposited with the CCDC.	2024-10-31 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         ?
_chemical_formula_sum            'C73 H98 Cl2 Ni2 O8 P4'
_chemical_formula_weight         1415.71

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'
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/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                   8.0438(2)
_cell_length_b                   28.5592(10)
_cell_length_c                   16.4261(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.7660(10)
_cell_angle_gamma                90
_cell_volume                     3680.20(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    9750
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.37

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7452
_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   
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71104    8.051   28.568   16.440   90.029  102.748   89.983 
;
_diffrn_ambient_temperature      199(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       ω-scans
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            45956
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6769
_reflns_number_gt                4955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0322P)²+4.9014P] 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         6769
_refine_ls_number_parameters     508
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.14811(5) 0.64281(2) 0.61640(2) 0.03060(12) Uani 1 1 d . . . . .
Cl1 Cl -0.01299(12) 0.70288(3) 0.56447(6) 0.0507(2) Uani 1 1 d . . . . .
P1 P 0.13826(11) 0.65111(3) 0.74800(5) 0.0393(2) Uani 1 1 d . . . . .
P2 P 0.19481(10) 0.61567(3) 0.49897(5) 0.02879(19) Uani 1 1 d . . . . .
O1 O 0.2734(3) 0.61209(8) 0.79877(14) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.3106(3) 0.56776(7) 0.52428(12) 0.0346(5) Uani 1 1 d . . . . .
O3 O 0.6010(3) 0.47796(8) 0.75799(14) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.3698(3) 0.43853(9) 0.77489(18) 0.0627(8) Uani 1 1 d . . . . .
C1 C 0.3348(4) 0.58244(12) 0.7450(2) 0.0383(8) Uani 1 1 d . . . . .
C2 C 0.2884(4) 0.59189(11) 0.65979(19) 0.0318(7) Uani 1 1 d . . . . .
C3 C 0.3529(4) 0.56051(11) 0.60975(19) 0.0314(7) Uani 1 1 d . . . . .
C4 C 0.4554(4) 0.52247(11) 0.6399(2) 0.0348(7) Uani 1 1 d . . . . .
H4 H 0.497230 0.501918 0.603603 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4934(4) 0.51599(11) 0.7246(2) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.4364(4) 0.54507(12) 0.7791(2) 0.0429(8) Uani 1 1 d . . . . .
H6 H 0.465258 0.539803 0.837652 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2287(5) 0.70481(14) 0.8040(2) 0.0550(9) Uani 1 1 d D U . . .
C8 C 0.304(2) 0.6963(8) 0.8970(6) 0.070(4) Uani 0.52(2) 1 d D U P A 1
H8A H 0.399732 0.674408 0.903189 0.105 Uiso 0.52(2) 1 calc R U P A 1
H8B H 0.216012 0.682900 0.922995 0.105 Uiso 0.52(2) 1 calc R U P A 1
H8C H 0.343689 0.725994 0.924163 0.105 Uiso 0.52(2) 1 calc R U P A 1
C9 C 0.0775(18) 0.7393(5) 0.7940(10) 0.079(4) Uani 0.52(2) 1 d D U P A 1
H9A H 0.118804 0.769780 0.817598 0.118 Uiso 0.52(2) 1 calc R U P A 1
H9B H -0.006890 0.727066 0.823313 0.118 Uiso 0.52(2) 1 calc R U P A 1
H9C H 0.024615 0.743039 0.734558 0.118 Uiso 0.52(2) 1 calc R U P A 1
C10 C 0.360(2) 0.7219(5) 0.7595(9) 0.070(3) Uani 0.52(2) 1 d D U P A 1
H10A H 0.411421 0.750828 0.785795 0.105 Uiso 0.52(2) 1 calc R U P A 1
H10B H 0.306614 0.728014 0.700881 0.105 Uiso 0.52(2) 1 calc R U P A 1
H10C H 0.448994 0.698022 0.762645 0.105 Uiso 0.52(2) 1 calc R U P A 1
C8A C 0.247(3) 0.7037(9) 0.8981(7) 0.071(4) Uani 0.48(2) 1 d D U P A 2
H8D H 0.296974 0.673645 0.919986 0.106 Uiso 0.48(2) 1 calc R U P A 2
H8E H 0.134935 0.707313 0.911189 0.106 Uiso 0.48(2) 1 calc R U P A 2
H8F H 0.321930 0.729257 0.923648 0.106 Uiso 0.48(2) 1 calc R U P A 2
C9A C 0.144(3) 0.7518(4) 0.7681(11) 0.082(4) Uani 0.48(2) 1 d D U P A 2
H9D H 0.027720 0.753429 0.777562 0.123 Uiso 0.48(2) 1 calc R U P A 2
H9E H 0.139313 0.753332 0.708081 0.123 Uiso 0.48(2) 1 calc R U P A 2
H9F H 0.210717 0.778182 0.796196 0.123 Uiso 0.48(2) 1 calc R U P A 2
C10A C 0.4108(16) 0.7070(6) 0.7864(11) 0.065(3) Uani 0.48(2) 1 d D U P A 2
H10D H 0.470868 0.734487 0.814068 0.098 Uiso 0.48(2) 1 calc R U P A 2
H10E H 0.402396 0.709228 0.726074 0.098 Uiso 0.48(2) 1 calc R U P A 2
H10F H 0.473845 0.678582 0.807888 0.098 Uiso 0.48(2) 1 calc R U P A 2
C11 C -0.0635(5) 0.6312(2) 0.7732(3) 0.0773(13) Uani 1 1 d D U . . .
C12 C -0.060(3) 0.6334(6) 0.8670(4) 0.077(3) Uani 0.53(2) 1 d D U P B 1
H12A H -0.068484 0.666102 0.883774 0.116 Uiso 0.53(2) 1 calc R U P B 1
H12B H 0.047078 0.619944 0.898574 0.116 Uiso 0.53(2) 1 calc R U P B 1
H12C H -0.156252 0.615580 0.878625 0.116 Uiso 0.53(2) 1 calc R U P B 1
C13 C -0.2233(14) 0.6531(7) 0.7205(9) 0.109(4) Uani 0.53(2) 1 d D U P B 1
H13A H -0.324047 0.638391 0.733887 0.164 Uiso 0.53(2) 1 calc R U P B 1
H13B H -0.224911 0.648352 0.661246 0.164 Uiso 0.53(2) 1 calc R U P B 1
H13C H -0.224208 0.686735 0.732302 0.164 Uiso 0.53(2) 1 calc R U P B 1
C14 C -0.0650(18) 0.5775(3) 0.7493(10) 0.089(3) Uani 0.53(2) 1 d D U P B 1
H14A H 0.032438 0.561727 0.785247 0.133 Uiso 0.53(2) 1 calc R U P B 1
H14B H -0.057317 0.574316 0.690828 0.133 Uiso 0.53(2) 1 calc R U P B 1
H14C H -0.171080 0.563076 0.756991 0.133 Uiso 0.53(2) 1 calc R U P B 1
C12A C -0.059(3) 0.6173(6) 0.8631(5) 0.075(4) Uani 0.47(2) 1 d D U P B 2
H12D H -0.166921 0.602012 0.866000 0.113 Uiso 0.47(2) 1 calc R U P B 2
H12E H -0.043731 0.645310 0.898396 0.113 Uiso 0.47(2) 1 calc R U P B 2
H12F H 0.035437 0.595584 0.882716 0.113 Uiso 0.47(2) 1 calc R U P B 2
C13A C -0.1925(16) 0.6726(5) 0.7460(11) 0.097(4) Uani 0.47(2) 1 d D U P B 2
H13D H -0.308429 0.661731 0.745195 0.145 Uiso 0.47(2) 1 calc R U P B 2
H13E H -0.186008 0.683289 0.690114 0.145 Uiso 0.47(2) 1 calc R U P B 2
H13F H -0.163477 0.698483 0.785709 0.145 Uiso 0.47(2) 1 calc R U P B 2
C14A C -0.133(2) 0.5902(6) 0.7133(11) 0.109(4) Uani 0.47(2) 1 d D U P B 2
H14D H -0.049936 0.564511 0.722285 0.164 Uiso 0.47(2) 1 calc R U P B 2
H14E H -0.150674 0.601068 0.655374 0.164 Uiso 0.47(2) 1 calc R U P B 2
H14F H -0.240957 0.579230 0.724287 0.164 Uiso 0.47(2) 1 calc R U P B 2
C15 C 0.3425(4) 0.65057(11) 0.4512(2) 0.0366(8) Uani 1 1 d . . . . .
C16 C 0.4917(4) 0.66229(13) 0.5236(2) 0.0513(10) Uani 1 1 d . . . . .
H16A H 0.544485 0.633225 0.548577 0.077 Uiso 1 1 calc R U . . .
H16B H 0.450011 0.680312 0.565807 0.077 Uiso 1 1 calc R U . . .
H16C H 0.576179 0.680835 0.502907 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4103(5) 0.62366(15) 0.3851(2) 0.0618(11) Uani 1 1 d . . . . .
H17A H 0.500917 0.641844 0.368699 0.093 Uiso 1 1 calc R U . . .
H17B H 0.317535 0.618402 0.336200 0.093 Uiso 1 1 calc R U . . .
H17C H 0.456069 0.593449 0.408042 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2590(5) 0.69656(14) 0.4138(3) 0.0645(12) Uani 1 1 d . . . . .
H18A H 0.195356 0.710481 0.452174 0.097 Uiso 1 1 calc R U . . .
H18B H 0.180901 0.690056 0.360149 0.097 Uiso 1 1 calc R U . . .
H18C H 0.347499 0.718408 0.405217 0.097 Uiso 1 1 calc R U . . .
C19 C 0.0085(4) 0.59121(11) 0.4233(2) 0.0377(8) Uani 1 1 d . . . . .
C20 C 0.0579(5) 0.55291(13) 0.3675(2) 0.0517(10) Uani 1 1 d . . . . .
H20A H 0.123847 0.528558 0.402461 0.078 Uiso 1 1 calc R U . . .
H20B H 0.126977 0.566621 0.331315 0.078 Uiso 1 1 calc R U . . .
H20C H -0.045504 0.539083 0.332995 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0907(5) 0.63022(14) 0.3695(3) 0.0641(12) Uani 1 1 d . . . . .
H21A H -0.025718 0.641187 0.329290 0.096 Uiso 1 1 calc R U . . .
H21B H -0.108635 0.656311 0.405360 0.096 Uiso 1 1 calc R U . . .
H21C H -0.201325 0.618122 0.339440 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1025(5) 0.56958(14) 0.4775(3) 0.0588(11) Uani 1 1 d . . . . .
H22A H -0.199671 0.553566 0.441824 0.088 Uiso 1 1 calc R U . . .
H22B H -0.144102 0.594274 0.509305 0.088 Uiso 1 1 calc R U . . .
H22C H -0.035137 0.546990 0.516075 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5215(5) 0.44084(12) 0.7828(2) 0.0415(8) Uani 1 1 d . . . . .
C24 C 0.8136(5) 0.40876(12) 0.8361(2) 0.0437(9) Uani 1 1 d . . . . .
H24 H 0.860599 0.438059 0.825485 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6417(5) 0.40307(11) 0.8197(2) 0.0403(8) Uani 1 1 d . . . . .
C26 C 0.5700(6) 0.36009(13) 0.8354(2) 0.0569(11) Uani 1 1 d . . . . .
H26 H 0.449621 0.356399 0.822612 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6703(7) 0.32414(14) 0.8684(3) 0.0701(13) Uani 1 1 d . . . . .
H27 H 0.619803 0.295607 0.880326 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9550(9) 0.29052(18) 0.9187(3) 0.100(2) Uani 1 1 d . . . . .
H28 H 0.906315 0.261704 0.930603 0.120 Uiso 1 1 calc R U . . .
C29 C 1.1238(10) 0.2949(2) 0.9335(4) 0.128(3) Uani 1 1 d . . . . .
H29 H 1.194121 0.269046 0.954888 0.153 Uiso 1 1 calc R U . . .
C30 C 1.1990(8) 0.3371(3) 0.9179(4) 0.121(3) Uani 1 1 d . . . . .
H30 H 1.319700 0.339750 0.930027 0.146 Uiso 1 1 calc R U . . .
C31 C 1.1006(6) 0.37488(19) 0.8852(3) 0.0853(16) Uani 1 1 d . . . . .
H31 H 1.152512 0.403271 0.873654 0.102 Uiso 1 1 calc R U . . .
C32 C 0.9236(5) 0.37098(13) 0.8691(2) 0.0533(10) Uani 1 1 d . . . . .
C33 C 0.8478(7) 0.32807(13) 0.8856(2) 0.0623(12) Uani 1 1 d . . . . .
C34 C 0.817(2) 0.4949(7) 1.0090(10) 0.181(6) Uani 0.5 1 d D U P C -1
H34A H 0.832577 0.506425 0.955015 0.271 Uiso 0.5 1 calc R U P C -1
H34B H 0.874802 0.464698 1.021406 0.271 Uiso 0.5 1 calc R U P C -1
H34C H 0.864614 0.517457 1.052768 0.271 Uiso 0.5 1 calc R U P C -1
C35 C 0.646(3) 0.4893(6) 1.006(2) 0.160(6) Uani 0.5 1 d D U P C -1
C36 C 0.599(3) 0.4419(6) 1.0037(12) 0.158(6) Uani 0.5 1 d D U P C -1
H36 H 0.668438 0.414966 1.004914 0.190 Uiso 0.5 1 calc R U P C -1
C37 C 0.426(3) 0.4442(8) 0.9995(17) 0.165(6) Uani 0.5 1 d D U P C -1
H37 H 0.375804 0.413950 0.996288 0.198 Uiso 0.5 1 calc R U P C -1
C38 C 0.309(3) 0.4789(8) 0.9987(14) 0.172(6) Uani 0.5 1 d D U P C -1
H38 H 0.192403 0.472318 0.997241 0.206 Uiso 0.5 1 calc R U P C -1
C39 C 0.371(3) 0.5243(8) 1.000(2) 0.171(6) Uani 0.5 1 d D U P C -1
H39 H 0.299830 0.550831 1.000238 0.205 Uiso 0.5 1 calc R U P C -1
C40 C 0.545(3) 0.5285(7) 1.0020(15) 0.161(6) Uani 0.5 1 d D U P C -1
H40 H 0.593887 0.558697 1.000521 0.193 Uiso 0.5 1 calc R U P C -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 C2 1.882(3) . ?
Ni1 P2 2.1870(9) . ?
Ni1 P1 2.1934(9) . ?
Ni1 Cl1 2.2049(9) . ?
P1 O1 1.649(2) . ?
P1 C11 1.851(4) . ?
P1 C7 1.853(4) . ?
P2 O2 1.656(2) . ?
P2 C15 1.853(3) . ?
P2 C19 1.859(3) . ?
O1 C1 1.390(4) . ?
O2 C3 1.385(4) . ?
O3 C23 1.347(4) . ?
O3 C5 1.421(4) . ?
O4 C23 1.200(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.393(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.495(10) . ?
C7 C8A 1.519(11) . ?
C7 C8 1.532(10) . ?
C7 C9 1.546(9) . ?
C7 C10A 1.556(10) . ?
C7 C9A 1.562(10) . ?
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 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C13 1.517(9) . ?
C11 C12A 1.522(8) . ?
C11 C12 1.536(8) . ?
C11 C14A 1.551(9) . ?
C11 C13A 1.571(9) . ?
C11 C14 1.584(9) . ?
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 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C17 1.525(5) . ?
C15 C16 1.529(5) . ?
C15 C18 1.540(5) . ?
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 1.524(5) . ?
C19 C21 1.532(5) . ?
C19 C20 1.535(5) . ?
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 . ?
C23 C25 1.485(5) . ?
C24 C25 1.359(5) . ?
C24 C32 1.425(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(5) . ?
C26 C27 1.344(6) . ?
C26 H26 0.9500 . ?
C27 C33 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.332(9) . ?
C28 C33 1.408(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.421(6) . ?
C34 C35 1.373(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.377(13) . ?
C35 C36 1.404(14) . ?
C36 C37 1.375(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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 81.64(10) . . ?
C2 Ni1 P1 81.92(10) . . ?
P2 Ni1 P1 163.37(4) . . ?
C2 Ni1 Cl1 179.03(10) . . ?
P2 Ni1 Cl1 97.78(4) . . ?
P1 Ni1 Cl1 98.69(4) . . ?
O1 P1 C11 101.1(2) . . ?
O1 P1 C7 99.53(15) . . ?
C11 P1 C7 114.2(2) . . ?
O1 P1 Ni1 105.20(9) . . ?
C11 P1 Ni1 114.33(14) . . ?
C7 P1 Ni1 118.89(14) . . ?
O2 P2 C15 99.96(13) . . ?
O2 P2 C19 100.54(13) . . ?
C15 P2 C19 114.60(15) . . ?
O2 P2 Ni1 105.55(8) . . ?
C15 P2 Ni1 115.74(11) . . ?
C19 P2 Ni1 116.93(11) . . ?
C1 O1 P1 112.2(2) . . ?
C3 O2 P2 112.13(18) . . ?
C23 O3 C5 115.4(3) . . ?
C6 C1 O1 118.2(3) . . ?
C6 C1 C2 124.0(3) . . ?
O1 C1 C2 117.8(3) . . ?
C3 C2 C1 114.6(3) . . ?
C3 C2 Ni1 123.0(2) . . ?
C1 C2 Ni1 122.4(2) . . ?
O2 C3 C4 118.2(3) . . ?
O2 C3 C2 117.5(3) . . ?
C4 C3 C2 124.2(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 O3 118.4(3) . . ?
C6 C5 O3 118.3(3) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 H6 121.5 . . ?
C1 C6 H6 121.5 . . ?
C10 C7 C8 111.9(9) . . ?
C10 C7 C9 111.4(7) . . ?
C8 C7 C9 109.6(7) . . ?
C8A C7 C10A 107.8(8) . . ?
C8A C7 C9A 109.8(9) . . ?
C10A C7 C9A 104.3(7) . . ?
C10 C7 P1 105.7(6) . . ?
C8A C7 P1 115.3(10) . . ?
C8 C7 P1 112.8(10) . . ?
C9 C7 P1 105.2(6) . . ?
C10A C7 P1 102.9(6) . . ?
C9A C7 P1 115.6(6) . . ?
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 . . ?
C7 C8A H8D 109.5 . . ?
C7 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7 C9A H9D 109.5 . . ?
C7 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13 C11 C12 112.4(7) . . ?
C12A C11 C14A 110.3(7) . . ?
C12A C11 C13A 110.1(6) . . ?
C14A C11 C13A 105.4(6) . . ?
C13 C11 C14 107.4(6) . . ?
C12 C11 C14 106.6(6) . . ?
C13 C11 P1 114.8(7) . . ?
C12A C11 P1 117.7(10) . . ?
C12 C11 P1 112.9(8) . . ?
C14A C11 P1 107.4(6) . . ?
C13A C11 P1 105.2(7) . . ?
C14 C11 P1 101.6(5) . . ?
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 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C17 C15 C16 108.8(3) . . ?
C17 C15 C18 109.8(3) . . ?
C16 C15 C18 108.8(3) . . ?
C17 C15 P2 113.2(2) . . ?
C16 C15 P2 104.7(2) . . ?
C18 C15 P2 111.3(2) . . ?
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 109.5(3) . . ?
C22 C19 C20 108.8(3) . . ?
C21 C19 C20 110.2(3) . . ?
C22 C19 P2 104.6(2) . . ?
C21 C19 P2 110.6(2) . . ?
C20 C19 P2 113.0(2) . . ?
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 . . ?
O4 C23 O3 123.4(3) . . ?
O4 C23 C25 123.9(3) . . ?
O3 C23 C25 112.7(3) . . ?
C25 C24 C32 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C32 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 C23 122.4(3) . . ?
C26 C25 C23 117.0(3) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C33 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C33 C27 H27 119.5 . . ?
C29 C28 C33 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C33 C28 H28 119.6 . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 C24 122.3(4) . . ?
C33 C32 C24 118.0(4) . . ?
C27 C33 C28 121.9(5) . . ?
C27 C33 C32 119.6(4) . . ?
C28 C33 C32 118.6(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C40 118.8(15) . . ?
C34 C35 C36 112.1(14) . . ?
C40 C35 C36 129(2) . . ?
C37 C36 C35 103(2) . . ?
C37 C36 H36 128.6 . . ?
C35 C36 H36 128.6 . . ?
C38 C37 C36 136(2) . . ?
C38 C37 H37 111.9 . . ?
C36 C37 H37 111.9 . . ?
C37 C38 C39 116(3) . . ?
C37 C38 H38 122.2 . . ?
C39 C38 H38 122.2 . . ?
C38 C39 C40 116(2) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C35 C40 C39 120(2) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT250_compound2b          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.1 Note
RESPONSE: ...some fragment are disordered and were refined as two
contributors. 
;
# end Validation Reply Form




