# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2362616'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 N O P2'
_chemical_formula_sum            'C38 H31 N O P2'
_chemical_formula_weight         579.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3738(10)
_cell_length_b                   11.1864(11)
_cell_length_c                   13.0776(12)
_cell_angle_alpha                98.322(4)
_cell_angle_beta                 90.855(4)
_cell_angle_gamma                102.047(4)
_cell_volume                     1466.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   numerical
_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   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            153671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5492
_reflns_number_total             7401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+1.6944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C32(H32), C19(H19), C18(H18), C17(H17), C11(H11),
 C12(H12), C13(H13), C9(H9), C10(H10), C6(H6), C5(H5), C4(H4), C3(H3), C29(H29),
  C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C25(H25),
 C24(H24), C23(H23), C22(H22), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.44729(6) 0.91123(5) 0.20931(4) 0.03239(14) Uani 1 1 d . . . . .
P1 P 0.84754(6) 0.61559(5) 0.60227(4) 0.02987(13) Uani 1 1 d . . . . .
O1 O 0.77344(17) 0.73995(15) 0.44394(13) 0.0413(4) Uani 1 1 d . . . . .
N1 N 0.71377(18) 0.92200(19) 0.48742(14) 0.0328(4) Uani 1 1 d . . . . .
C30 C 0.0823(2) 0.8211(3) -0.01917(18) 0.0439(6) Uani 1 1 d . . . . .
H30 H 0.007068 0.804335 -0.065473 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1839(2) 0.7611(3) -0.04064(18) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.179631 0.704145 -0.102612 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2932(2) 0.7835(2) 0.02801(17) 0.0370(5) Uani 1 1 d . . . . .
H32 H 0.362315 0.740685 0.012989 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3021(2) 0.8683(2) 0.11877(16) 0.0317(5) Uani 1 1 d . . . . .
C26 C 0.3912(2) 0.84058(19) 0.32498(16) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.4835(2) 0.85127(19) 0.40831(16) 0.0284(4) Uani 1 1 d . . . . .
C20 C 0.6281(2) 0.9044(2) 0.39474(17) 0.0326(5) Uani 1 1 d . . . . .
H20A H 0.660486 0.848578 0.339990 0.039 Uiso 1 1 calc R U . . .
H20B H 0.635654 0.985160 0.370282 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7872(2) 0.8387(2) 0.50147(16) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.8906(2) 0.8730(2) 0.58845(15) 0.0279(4) Uani 1 1 d . . . . .
C7 C 0.9316(2) 0.7804(2) 0.63511(16) 0.0288(4) Uani 1 1 d . . . . .
C14 C 0.9191(2) 0.5465(2) 0.70303(17) 0.0316(5) Uani 1 1 d . . . . .
C19 C 1.0289(2) 0.4953(2) 0.67746(18) 0.0359(5) Uani 1 1 d . . . . .
H19 H 1.067913 0.504851 0.613068 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0815(2) 0.4308(2) 0.7451(2) 0.0402(6) Uani 1 1 d . . . . .
H18 H 1.155996 0.396603 0.726925 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0253(2) 0.4166(2) 0.8384(2) 0.0427(6) Uani 1 1 d . . . . .
H17 H 1.060728 0.371859 0.884325 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4295(2) 0.6203(2) 0.72212(19) 0.0396(5) Uani 1 1 d . . . . .
H11 H 0.342907 0.619762 0.745047 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5317(2) 0.7193(2) 0.75762(19) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.515610 0.786407 0.805502 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6579(2) 0.7205(2) 0.72320(18) 0.0349(5) Uani 1 1 d . . . . .
H13 H 0.727650 0.788711 0.748008 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6839(2) 0.62315(19) 0.65279(16) 0.0286(4) Uani 1 1 d . . . . .
C9 C 0.5801(2) 0.5240(2) 0.61900(17) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.595886 0.456286 0.571723 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4533(2) 0.5223(2) 0.65329(19) 0.0404(6) Uani 1 1 d . . . . .
H10 H 0.383401 0.453883 0.629361 0.049 Uiso 1 1 calc R U . . .
C6 C 1.0380(2) 0.8169(2) 0.70763(16) 0.0330(5) Uani 1 1 d . . . . .
H6 H 1.067868 0.755734 0.739374 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1012(2) 0.9399(2) 0.73452(17) 0.0358(5) Uani 1 1 d . . . . .
H5 H 1.174280 0.961771 0.783164 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0582(2) 1.0303(2) 0.69086(17) 0.0351(5) Uani 1 1 d . . . . .
H4 H 1.099552 1.114866 0.710820 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9541(2) 0.9970(2) 0.61749(16) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.925402 1.059186 0.586474 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0898(3) 0.9056(3) 0.06985(19) 0.0433(6) Uani 1 1 d . . . . .
H29 H 0.019777 0.947268 0.084654 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1987(2) 0.9299(2) 0.13745(18) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.203438 0.989619 0.197745 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5487(2) 0.8095(2) 0.14643(17) 0.0360(5) Uani 1 1 d . . . . .
C34 C 0.5369(3) 0.6874(3) 0.16053(19) 0.0463(6) Uani 1 1 d . . . . .
H34 H 0.478638 0.654261 0.209673 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6099(4) 0.6136(4) 0.1030(2) 0.0713(11) Uani 1 1 d . . . . .
H35 H 0.602260 0.529859 0.112671 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6939(4) 0.6626(5) 0.0314(2) 0.0815(13) Uani 1 1 d . . . . .
H36 H 0.743475 0.611819 -0.008377 0.098 Uiso 1 1 calc R U . . .
C37 C 0.7068(3) 0.7831(4) 0.0171(2) 0.0683(10) Uani 1 1 d . . . . .
H37 H 0.764707 0.815282 -0.032619 0.082 Uiso 1 1 calc R U . . .
C38 C 0.6362(2) 0.8576(3) 0.07443(19) 0.0487(7) Uani 1 1 d . . . . .
H38 H 0.646583 0.941776 0.065353 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2587(2) 0.7891(2) 0.33750(17) 0.0319(5) Uani 1 1 d . . . . .
H25 H 0.196068 0.779716 0.281592 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2168(2) 0.7511(2) 0.43109(18) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.126054 0.717992 0.439072 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3078(2) 0.7621(2) 0.51178(18) 0.0357(5) Uani 1 1 d . . . . .
H23 H 0.279722 0.736636 0.575558 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4404(2) 0.8103(2) 0.49971(17) 0.0324(5) Uani 1 1 d . . . . .
H22 H 0.502678 0.815285 0.554977 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9174(3) 0.4672(2) 0.86586(19) 0.0414(6) Uani 1 1 d . . . . .
H16 H 0.879748 0.457890 0.930766 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8644(2) 0.5313(2) 0.79875(17) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.790070 0.565297 0.817887 0.042 Uiso 1 1 calc R U . . .
H1 H 0.723(3) 0.991(3) 0.531(2) 0.051(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C27 1.839(2) . ?
P2 C26 1.852(2) . ?
P2 C33 1.826(2) . ?
P1 C7 1.852(2) . ?
P1 C14 1.841(2) . ?
P1 C8 1.845(2) . ?
O1 C1 1.223(3) . ?
N1 C20 1.457(3) . ?
N1 C1 1.351(3) . ?
N1 H1 0.87(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(3) . ?
C30 C29 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C27 1.397(3) . ?
C27 C28 1.398(3) . ?
C26 C21 1.415(3) . ?
C26 C25 1.398(3) . ?
C21 C20 1.517(3) . ?
C21 C22 1.389(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 C2 1.503(3) . ?
C2 C7 1.409(3) . ?
C2 C3 1.400(3) . ?
C7 C6 1.398(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.400(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C11 C10 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.395(3) . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C33 C34 1.385(4) . ?
C33 C38 1.403(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C15 H15 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
C27 P2 C26 104.44(10) . . ?
C33 P2 C27 99.76(10) . . ?
C33 P2 C26 103.62(10) . . ?
C14 P1 C7 101.53(10) . . ?
C14 P1 C8 101.18(10) . . ?
C8 P1 C7 99.81(10) . . ?
C20 N1 H1 119.2(19) . . ?
C1 N1 C20 120.51(19) . . ?
C1 N1 H1 120.0(19) . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C32 C27 P2 123.53(17) . . ?
C32 C27 C28 117.8(2) . . ?
C28 C27 P2 118.50(17) . . ?
C21 C26 P2 118.64(16) . . ?
C25 C26 P2 122.29(16) . . ?
C25 C26 C21 118.7(2) . . ?
C26 C21 C20 119.14(19) . . ?
C22 C21 C26 119.4(2) . . ?
C22 C21 C20 121.46(19) . . ?
N1 C20 C21 115.14(18) . . ?
N1 C20 H20A 108.5 . . ?
N1 C20 H20B 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O1 C1 N1 121.65(19) . . ?
O1 C1 C2 120.6(2) . . ?
N1 C1 C2 117.71(19) . . ?
C7 C2 C1 120.36(19) . . ?
C3 C2 C1 119.66(19) . . ?
C3 C2 C7 119.78(19) . . ?
C2 C7 P1 121.43(15) . . ?
C6 C7 P1 120.80(17) . . ?
C6 C7 C2 117.8(2) . . ?
C19 C14 P1 117.03(17) . . ?
C15 C14 P1 124.61(17) . . ?
C15 C14 C19 118.1(2) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.1(2) . . ?
C8 C13 H13 119.4 . . ?
C13 C8 P1 124.55(16) . . ?
C9 C8 P1 117.38(17) . . ?
C9 C8 C13 118.1(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C34 C33 P2 123.82(19) . . ?
C34 C33 C38 119.4(2) . . ?
C38 C33 P2 116.7(2) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?

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
P2 C27 C28 C29 177.13(19) . . . . ?
P2 C26 C21 C20 -8.2(3) . . . . ?
P2 C26 C21 C22 173.36(16) . . . . ?
P2 C26 C25 C24 -171.52(17) . . . . ?
P2 C33 C34 C35 174.4(2) . . . . ?
P2 C33 C38 C37 -174.0(2) . . . . ?
P1 C7 C6 C5 -179.05(18) . . . . ?
P1 C14 C19 C18 -173.78(18) . . . . ?
P1 C14 C15 C16 173.45(19) . . . . ?
P1 C8 C9 C10 -179.97(18) . . . . ?
O1 C1 C2 C7 -28.4(3) . . . . ?
O1 C1 C2 C3 146.4(2) . . . . ?
N1 C1 C2 C7 153.7(2) . . . . ?
N1 C1 C2 C3 -31.5(3) . . . . ?
C30 C31 C32 C27 -0.9(4) . . . . ?
C30 C29 C28 C27 -1.3(4) . . . . ?
C31 C30 C29 C28 -0.2(4) . . . . ?
C31 C32 C27 P2 -175.78(19) . . . . ?
C31 C32 C27 C28 -0.5(4) . . . . ?
C32 C27 C28 C29 1.6(4) . . . . ?
C27 P2 C26 C21 176.72(17) . . . . ?
C27 P2 C26 C25 -10.4(2) . . . . ?
C27 P2 C33 C34 -84.4(2) . . . . ?
C27 P2 C33 C38 90.81(18) . . . . ?
C26 P2 C27 C32 -109.6(2) . . . . ?
C26 P2 C27 C28 75.1(2) . . . . ?
C26 P2 C33 C34 23.1(2) . . . . ?
C26 P2 C33 C38 -161.60(17) . . . . ?
C26 C21 C20 N1 174.76(19) . . . . ?
C26 C21 C22 C23 -1.8(3) . . . . ?
C26 C25 C24 C23 -1.4(3) . . . . ?
C21 C26 C25 C24 1.4(3) . . . . ?
C20 N1 C1 O1 -8.5(3) . . . . ?
C20 N1 C1 C2 169.38(19) . . . . ?
C20 C21 C22 C23 179.8(2) . . . . ?
C1 N1 C20 C21 99.7(2) . . . . ?
C1 C2 C7 P1 -7.1(3) . . . . ?
C1 C2 C7 C6 173.11(19) . . . . ?
C1 C2 C3 C4 -174.0(2) . . . . ?
C2 C7 C6 C5 0.8(3) . . . . ?
C7 P1 C14 C19 -94.60(18) . . . . ?
C7 P1 C14 C15 91.7(2) . . . . ?
C7 P1 C8 C13 -17.6(2) . . . . ?
C7 P1 C8 C9 163.22(17) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C14 P1 C7 C2 -169.09(17) . . . . ?
C14 P1 C7 C6 10.7(2) . . . . ?
C14 P1 C8 C13 86.3(2) . . . . ?
C14 P1 C8 C9 -92.84(18) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C19 C18 C17 C16 -0.6(4) . . . . ?
C18 C17 C16 C15 0.8(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C12 C11 C10 C9 -0.6(4) . . . . ?
C12 C13 C8 P1 -179.99(18) . . . . ?
C12 C13 C8 C9 -0.8(3) . . . . ?
C13 C8 C9 C10 0.8(3) . . . . ?
C8 P1 C7 C2 -65.43(19) . . . . ?
C8 P1 C7 C6 114.37(18) . . . . ?
C8 P1 C14 C19 162.83(17) . . . . ?
C8 P1 C14 C15 -10.8(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C6 C5 C4 C3 -2.0(3) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C3 C2 C7 P1 178.12(16) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C33 P2 C27 C32 -2.7(2) . . . . ?
C33 P2 C27 C28 -177.98(19) . . . . ?
C33 P2 C26 C21 72.68(18) . . . . ?
C33 P2 C26 C25 -114.42(19) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C33 C38 C37 1.5(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C36 C37 C38 C33 -1.3(4) . . . . ?
C38 C33 C34 C35 -0.7(4) . . . . ?
C25 C26 C21 C20 178.64(19) . . . . ?
C25 C26 C21 C22 0.2(3) . . . . ?
C25 C24 C23 C22 -0.2(3) . . . . ?
C24 C23 C22 C21 1.8(3) . . . . ?
C22 C21 C20 N1 -6.8(3) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_7
_database_code_depnum_ccdc_archive 'CCDC 2362622'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl N O P2 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H34 Cl5 N O P2 Pt'
_chemical_formula_weight         978.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6563(14)
_cell_length_b                   12.8000(14)
_cell_length_c                   13.8746(14)
_cell_angle_alpha                77.265(3)
_cell_angle_beta                 76.671(4)
_cell_angle_gamma                60.608(3)
_cell_volume                     1890.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.184
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      105.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6498
_reflns_number_total             6633
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.245
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+3.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H39C(0.4) H39D(0.4) H39A(0.6) H39B(0.6) Cl1(0.4) Cl2(0.6)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C39(H39C,H39D), C39(H39A,H39B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C6(H6), C9(H9), C5(H5), C24(H24), C22(H22), C32(H32),
 C12(H12), C15(H15), C19(H19), C3(H3), C4(H4), C30(H30), C34(H34), C28(H28),
 C11(H11), C23(H23), C10(H10), C16(H16), C18(H18), C31(H31), C17(H17), C38(H38),
  C35(H35), C29(H29), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.48473(2) 0.73070(2) 0.72475(2) 0.01391(4) Uani 1 1 d . . . . .
P1 P 0.66436(6) 0.73785(6) 0.66668(5) 0.01384(14) Uani 1 1 d . . . . .
P2 P 0.30085(6) 0.73348(6) 0.80215(5) 0.01439(14) Uani 1 1 d . . . . .
Cl04 Cl 0.45238(7) 0.71018(7) 0.57250(5) 0.02308(15) Uani 1 1 d . . . . .
Cl05 Cl 0.76706(8) 0.92388(8) 1.10269(6) 0.03057(17) Uani 1 1 d . . . . .
Cl06 Cl 1.32242(10) 0.64559(9) 0.35451(7) 0.0472(2) Uani 1 1 d . . . . .
Cl07 Cl 1.12791(10) 0.63999(10) 0.51099(10) 0.0591(3) Uani 1 1 d . . . . .
N009 N 0.5160(2) 0.7476(2) 0.85621(16) 0.0149(5) Uani 1 1 d . . . . .
O1 O 0.53357(18) 0.84519(18) 0.96576(14) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.2592(3) 0.7730(2) 0.9286(2) 0.0156(5) Uani 1 1 d . . . . .
C8 C 0.7231(3) 0.7383(2) 0.5349(2) 0.0156(5) Uani 1 1 d . . . . .
C21 C 0.3530(3) 0.7345(2) 0.9865(2) 0.0160(6) Uani 1 1 d . . . . .
C7 C 0.6357(2) 0.8806(2) 0.6989(2) 0.0148(5) Uani 1 1 d . . . . .
C27 C 0.2975(2) 0.5894(2) 0.8186(2) 0.0162(6) Uani 1 1 d . . . . .
C25 C 0.1370(3) 0.8374(2) 0.9695(2) 0.0190(6) Uani 1 1 d . . . . .
H25 H 0.073896 0.864004 0.930304 0.023 Uiso 1 1 calc R U . . .
C33 C 0.1744(3) 0.8447(3) 0.7354(2) 0.0169(6) Uani 1 1 d . . . . .
C13 C 0.6445(3) 0.8210(3) 0.4669(2) 0.0192(6) Uani 1 1 d . . . . .
H13 H 0.562240 0.874897 0.490238 0.023 Uiso 1 1 calc R U . . .
C1 C 0.5386(2) 0.8312(3) 0.8780(2) 0.0163(6) Uani 1 1 d . . . . .
C6 C 0.6725(3) 0.9588(3) 0.6305(2) 0.0174(6) Uani 1 1 d . . . . .
H6 H 0.714582 0.936596 0.566279 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4871(2) 0.6711(2) 0.9431(2) 0.0169(6) Uani 1 1 d . . . . .
H20A H 0.538383 0.652855 0.994729 0.020 Uiso 1 1 calc R U . . .
H20B H 0.506154 0.593735 0.922510 0.020 Uiso 1 1 calc R U . . .
C2 C 0.5742(2) 0.9124(2) 0.7947(2) 0.0154(5) Uani 1 1 d . . . . .
C9 C 0.8422(3) 0.6575(3) 0.4998(2) 0.0214(6) Uani 1 1 d . . . . .
H9 H 0.895621 0.600525 0.545572 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7894(2) 0.6236(2) 0.73294(19) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.6481(3) 1.0685(3) 0.6552(2) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.672667 1.121520 0.608119 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1070(3) 0.8630(3) 1.0674(2) 0.0214(6) Uani 1 1 d . . . . .
H24 H 0.023609 0.907172 1.094748 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3206(3) 0.7599(3) 1.0845(2) 0.0203(6) Uani 1 1 d . . . . .
H22 H 0.382926 0.732949 1.124589 0.024 Uiso 1 1 calc R U . . .
C32 C 0.2465(3) 0.5463(3) 0.9080(2) 0.0201(6) Uani 1 1 d . . . . .
H32 H 0.210009 0.593628 0.961805 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6868(3) 0.8242(3) 0.3655(2) 0.0210(6) Uani 1 1 d . . . . .
H12 H 0.634360 0.882065 0.319358 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7901(3) 0.5136(3) 0.7750(2) 0.0202(6) Uani 1 1 d . . . . .
H15 H 0.726971 0.497705 0.766829 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8834(3) 0.6446(3) 0.7444(2) 0.0229(6) Uani 1 1 d . . . . .
H19 H 0.884368 0.718623 0.714975 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5520(3) 1.0226(2) 0.8183(2) 0.0178(6) Uani 1 1 d . . . . .
H3 H 0.511680 1.044902 0.882869 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5876(3) 1.1000(2) 0.7495(2) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.570562 1.175112 0.766866 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2996(3) 0.3662(3) 0.8409(2) 0.0235(6) Uani 1 1 d . . . . .
H30 H 0.300714 0.290042 0.848489 0.028 Uiso 1 1 calc R U . . .
C34 C 0.1685(3) 0.9577(3) 0.7020(3) 0.0286(7) Uani 1 1 d . . . . .
H34 H 0.228644 0.974626 0.715013 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3503(3) 0.5185(3) 0.7401(2) 0.0237(6) Uani 1 1 d . . . . .
H28 H 0.386963 0.545806 0.679032 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8055(3) 0.7429(3) 0.3312(2) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.833714 0.744309 0.261484 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1985(3) 0.8241(3) 1.1250(2) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.178068 0.841190 1.191999 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8831(3) 0.6598(3) 0.3979(2) 0.0259(7) Uani 1 1 d . . . . .
H10 H 0.964385 0.604353 0.374054 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8834(3) 0.4275(3) 0.8287(2) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.884245 0.352350 0.856718 0.029 Uiso 1 1 calc R U . . .
C39 C 0.7360(3) 0.9236(3) 0.9848(2) 0.0238(6) Uani 1 1 d . . . . .
H39C H 0.684427 0.882592 0.995587 0.029 Uiso 0.4 1 calc R U P A 2
H39D H 0.686469 1.008546 0.957250 0.029 Uiso 0.4 1 calc R U P A 2
H39A H 0.727379 0.998643 0.940546 0.029 Uiso 0.6 1 calc R U P B 1
H39B H 0.658991 0.918289 0.992356 0.029 Uiso 0.6 1 calc R U P B 1
C18 C 0.9759(3) 0.5581(3) 0.7987(2) 0.0269(7) Uani 1 1 d . . . . .
H18 H 1.039895 0.572837 0.806337 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2484(3) 0.4348(3) 0.9193(2) 0.0235(6) Uani 1 1 d . . . . .
H31 H 0.214519 0.405631 0.981007 0.028 Uiso 1 1 calc R U . . .
C17 C 0.9745(3) 0.4502(3) 0.8417(2) 0.0222(6) Uani 1 1 d . . . . .
H17 H 1.036588 0.391771 0.880210 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0883(3) 0.8205(3) 0.7140(3) 0.0392(9) Uani 1 1 d . . . . .
H38 H 0.091898 0.743159 0.735665 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0745(3) 1.0465(3) 0.6495(3) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.070554 1.123855 0.627233 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3493(3) 0.4090(3) 0.7508(2) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.382848 0.362752 0.696450 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0122(3) 1.0223(3) 0.6298(2) 0.0293(7) Uani 1 1 d . . . . .
H36 H -0.077261 1.083262 0.595270 0.035 Uiso 1 1 calc R U . . .
C40 C 1.2866(3) 0.5895(4) 0.4786(3) 0.0385(8) Uani 1 1 d . . . . .
H40A H 1.329814 0.500034 0.486491 0.046 Uiso 1 1 calc R U . . .
H40B H 1.315318 0.616667 0.524167 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0044(4) 0.9097(4) 0.6604(4) 0.0510(12) Uani 1 1 d . . . . .
H37 H -0.062840 0.892174 0.644841 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8586(2) 0.8568(4) 0.8958(3) 0.0588(9) Uani 0.4 1 d . . P C 2
Cl2 Cl 0.86297(17) 0.79412(17) 0.93310(14) 0.0383(4) Uani 0.6 1 d . . 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
Pt01 P1 2.2701(7) . ?
Pt01 P2 2.3138(7) . ?
Pt01 Cl04 2.3341(7) . ?
Pt01 N009 2.030(2) . ?
P1 C8 1.808(3) . ?
P1 C7 1.818(3) . ?
P1 C14 1.815(3) . ?
P2 C26 1.821(3) . ?
P2 C27 1.829(3) . ?
P2 C33 1.820(3) . ?
Cl05 C39 1.769(3) . ?
Cl06 C40 1.760(4) . ?
Cl07 C40 1.758(4) . ?
N009 C1 1.341(4) . ?
N009 C20 1.475(3) . ?
O1 C1 1.253(3) . ?
C26 C21 1.409(4) . ?
C26 C25 1.395(4) . ?
C8 C13 1.400(4) . ?
C8 C9 1.390(4) . ?
C21 C20 1.514(4) . ?
C21 C22 1.389(4) . ?
C7 C6 1.398(4) . ?
C7 C2 1.410(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.400(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(4) . ?
C33 C34 1.387(4) . ?
C33 C38 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(4) . ?
C1 C2 1.520(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C2 C3 1.395(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.384(5) . ?
C30 C29 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(4) . ?
C23 H23 0.9500 . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 Cl1 1.715(4) . ?
C39 Cl2 1.795(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(4) . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(5) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.370(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C37 H37 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
P1 Pt01 P2 172.47(2) . . ?
P1 Pt01 Cl04 96.41(3) . . ?
P2 Pt01 Cl04 90.83(3) . . ?
N009 Pt01 P1 82.64(7) . . ?
N009 Pt01 P2 90.13(7) . . ?
N009 Pt01 Cl04 179.00(7) . . ?
C8 P1 Pt01 120.27(9) . . ?
C8 P1 C7 106.22(13) . . ?
C8 P1 C14 107.02(13) . . ?
C7 P1 Pt01 103.91(9) . . ?
C14 P1 Pt01 113.28(9) . . ?
C14 P1 C7 104.81(12) . . ?
C26 P2 Pt01 112.35(9) . . ?
C26 P2 C27 103.51(13) . . ?
C27 P2 Pt01 115.41(9) . . ?
C33 P2 Pt01 111.70(9) . . ?
C33 P2 C26 106.02(13) . . ?
C33 P2 C27 107.10(13) . . ?
C1 N009 Pt01 129.31(18) . . ?
C1 N009 C20 115.3(2) . . ?
C20 N009 Pt01 114.33(17) . . ?
C21 C26 P2 118.8(2) . . ?
C25 C26 P2 121.3(2) . . ?
C25 C26 C21 119.9(3) . . ?
C13 C8 P1 118.5(2) . . ?
C9 C8 P1 122.0(2) . . ?
C9 C8 C13 119.6(3) . . ?
C26 C21 C20 121.6(2) . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 C20 119.7(2) . . ?
C6 C7 P1 121.3(2) . . ?
C6 C7 C2 119.9(3) . . ?
C2 C7 P1 118.8(2) . . ?
C32 C27 P2 121.9(2) . . ?
C32 C27 C28 118.8(3) . . ?
C28 C27 P2 119.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C34 C33 P2 117.5(2) . . ?
C38 C33 P2 123.2(2) . . ?
C38 C33 C34 119.2(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
N009 C1 C2 120.2(2) . . ?
O1 C1 N009 122.7(3) . . ?
O1 C1 C2 117.1(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
N009 C20 C21 110.6(2) . . ?
N009 C20 H20A 109.5 . . ?
N009 C20 H20B 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C7 C2 C1 124.8(2) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 116.7(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C15 C14 P1 119.5(2) . . ?
C19 C14 P1 121.1(2) . . ?
C19 C14 C15 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
Cl05 C39 H39C 107.9 . . ?
Cl05 C39 H39D 107.9 . . ?
Cl05 C39 H39A 110.3 . . ?
Cl05 C39 H39B 110.3 . . ?
Cl05 C39 Cl2 106.88(17) . . ?
H39C C39 H39D 107.2 . . ?
H39A C39 H39B 108.6 . . ?
Cl1 C39 Cl05 117.7(2) . . ?
Cl1 C39 H39C 107.9 . . ?
Cl1 C39 H39D 107.9 . . ?
Cl2 C39 H39A 110.3 . . ?
Cl2 C39 H39B 110.3 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C33 C38 H38 120.1 . . ?
C33 C38 C37 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
Cl06 C40 H40A 109.4 . . ?
Cl06 C40 H40B 109.4 . . ?
Cl07 C40 Cl06 111.1(2) . . ?
Cl07 C40 H40A 109.4 . . ?
Cl07 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?

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
Pt01 P1 C8 C13 50.1(2) . . . . ?
Pt01 P1 C8 C9 -128.3(2) . . . . ?
Pt01 P1 C7 C6 -135.4(2) . . . . ?
Pt01 P1 C7 C2 44.0(2) . . . . ?
Pt01 P1 C14 C15 29.6(2) . . . . ?
Pt01 P1 C14 C19 -149.0(2) . . . . ?
Pt01 P2 C26 C21 -34.4(2) . . . . ?
Pt01 P2 C26 C25 147.3(2) . . . . ?
Pt01 P2 C27 C32 135.3(2) . . . . ?
Pt01 P2 C27 C28 -43.1(2) . . . . ?
Pt01 P2 C33 C34 -44.0(3) . . . . ?
Pt01 P2 C33 C38 133.7(3) . . . . ?
Pt01 N009 C1 O1 166.2(2) . . . . ?
Pt01 N009 C1 C2 -15.0(4) . . . . ?
Pt01 N009 C20 C21 -86.2(2) . . . . ?
P1 C8 C13 C12 179.6(2) . . . . ?
P1 C8 C9 C10 179.2(2) . . . . ?
P1 C7 C6 C5 178.8(2) . . . . ?
P1 C7 C2 C1 5.6(4) . . . . ?
P1 C7 C2 C3 -179.58(19) . . . . ?
P1 C14 C15 C16 -177.8(2) . . . . ?
P1 C14 C19 C18 177.4(2) . . . . ?
P2 C26 C21 C20 5.5(3) . . . . ?
P2 C26 C21 C22 -177.0(2) . . . . ?
P2 C26 C25 C24 177.7(2) . . . . ?
P2 C27 C32 C31 -178.1(2) . . . . ?
P2 C27 C28 C29 179.7(2) . . . . ?
P2 C33 C34 C35 179.3(3) . . . . ?
P2 C33 C38 C37 -178.5(3) . . . . ?
N009 C1 C2 C7 -28.3(4) . . . . ?
N009 C1 C2 C3 156.7(2) . . . . ?
O1 C1 C2 C7 150.5(3) . . . . ?
O1 C1 C2 C3 -24.4(4) . . . . ?
C26 P2 C27 C32 12.2(3) . . . . ?
C26 P2 C27 C28 -166.3(2) . . . . ?
C26 P2 C33 C34 78.7(3) . . . . ?
C26 P2 C33 C38 -103.6(3) . . . . ?
C26 C21 C20 N009 58.1(3) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
C26 C25 C24 C23 -0.2(4) . . . . ?
C8 P1 C7 C6 -7.6(3) . . . . ?
C8 P1 C7 C2 171.8(2) . . . . ?
C8 P1 C14 C15 -105.2(2) . . . . ?
C8 P1 C14 C19 76.1(3) . . . . ?
C8 C13 C12 C11 2.1(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C21 C26 C25 C24 -0.6(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C7 P1 C8 C13 -67.2(2) . . . . ?
C7 P1 C8 C9 114.3(2) . . . . ?
C7 P1 C14 C15 142.2(2) . . . . ?
C7 P1 C14 C19 -36.4(3) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
C27 P2 C26 C21 90.7(2) . . . . ?
C27 P2 C26 C25 -87.6(2) . . . . ?
C27 P2 C33 C34 -171.3(2) . . . . ?
C27 P2 C33 C38 6.4(3) . . . . ?
C27 C32 C31 C30 -1.0(4) . . . . ?
C27 C28 C29 C30 -2.1(5) . . . . ?
C25 C26 C21 C20 -176.2(2) . . . . ?
C25 C26 C21 C22 1.3(4) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
C33 P2 C26 C21 -156.7(2) . . . . ?
C33 P2 C26 C25 25.0(3) . . . . ?
C33 P2 C27 C32 -99.6(2) . . . . ?
C33 P2 C27 C28 82.0(2) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C38 C37 C36 -1.0(7) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C13 C12 C11 C10 -1.2(5) . . . . ?
C1 N009 C20 C21 83.0(3) . . . . ?
C1 C2 C3 C4 176.2(2) . . . . ?
C6 C7 C2 C1 -175.0(2) . . . . ?
C6 C7 C2 C3 -0.2(4) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C20 N009 C1 O1 -1.1(4) . . . . ?
C20 N009 C1 C2 177.7(2) . . . . ?
C20 C21 C22 C23 176.3(3) . . . . ?
C2 C7 C6 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C14 P1 C8 C13 -178.8(2) . . . . ?
C14 P1 C8 C9 2.7(3) . . . . ?
C14 P1 C7 C6 105.5(2) . . . . ?
C14 P1 C7 C2 -75.1(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C14 C19 C18 C17 0.0(5) . . . . ?
C22 C21 C20 N009 -119.4(3) . . . . ?
C32 C27 C28 C29 1.3(4) . . . . ?
C12 C11 C10 C9 0.0(5) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C19 C18 C17 C16 1.5(5) . . . . ?
C34 C33 C38 C37 -0.8(6) . . . . ?
C34 C35 C36 C37 -1.3(6) . . . . ?
C28 C27 C32 C31 0.3(4) . . . . ?
C31 C30 C29 C28 1.4(5) . . . . ?
C38 C33 C34 C35 1.5(5) . . . . ?
C35 C36 C37 C38 2.1(7) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2362617'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl N Ni O P2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C42 H38 Cl5 N Ni O P2'
_chemical_formula_weight         870.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6703(4)
_cell_length_b                   12.9622(4)
_cell_length_c                   13.9961(3)
_cell_angle_alpha                76.582(2)
_cell_angle_beta                 77.268(2)
_cell_angle_gamma                62.127(3)
_cell_volume                     1959.70(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13837
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.9050
_cell_measurement_theta_min      1.8270
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.471
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.56
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            73706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.797
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.50    2.00  15.81  -9.84 -59.25    --   720
  2  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56 145.16  131
  3  ω    -60.89   0.11   0.50    2.00    --  -14.77  94.56 -34.84  122
  4  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 164.08  233
  5  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  20.08  233
  6  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56   1.16  131
  7  φ   -349.73  10.27   0.50    2.00   6.61  -9.84 -31.50    --   720
  8  ω    -65.46   0.04   0.50    2.00    --  -19.34  94.56  73.16  131
  9  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 -51.92  233
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172878000
_diffrn_orient_matrix_UB_12      -0.0612668000
_diffrn_orient_matrix_UB_13      0.0043718000
_diffrn_orient_matrix_UB_21      -0.0539212000
_diffrn_orient_matrix_UB_22      0.0069598000
_diffrn_orient_matrix_UB_23      0.0321534000
_diffrn_orient_matrix_UB_31      -0.0295506000
_diffrn_orient_matrix_UB_32      0.0108439000
_diffrn_orient_matrix_UB_33      -0.0413313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5752
_reflns_number_total             6902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C13(H13), C4(H4), C34(H34), C28(H28), C32(H32), C15(H15),
 C5(H5), C19(H19), C24(H24), C25(H25), C29(H29), C18(H18), C22(H22), C23(H23),
 C38(H38), C17(H17), C12(H12), C30(H30), C35(H35), C16(H16), C31(H31), C11(H11),
  C9(H9), C36(H36), C10(H10), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52153(3) 0.76409(3) 0.26297(3) 0.01762(11) Uani 1 1 d . . . . .
P1 P 0.34896(6) 0.76108(6) 0.32482(5) 0.01715(17) Uani 1 1 d . . . . .
P2 P 0.69778(6) 0.76107(6) 0.18759(5) 0.01735(17) Uani 1 1 d . . . . .
Cl1 Cl 0.56254(7) 0.77474(7) 0.40255(5) 0.02728(18) Uani 1 1 d . . . . .
Cl3 Cl 0.91938(7) 0.23949(7) -0.05366(6) 0.03159(19) Uani 1 1 d . . . . .
Cl2 Cl 0.77104(8) 0.41950(7) 0.11291(6) 0.0334(2) Uani 1 1 d . . . . .
Cl5 Cl 0.07858(7) 1.17303(8) 0.49767(7) 0.0411(2) Uani 1 1 d . . . . .
Cl4 Cl 0.34918(9) 1.13905(9) 0.37306(7) 0.0489(3) Uani 1 1 d . . . . .
O1 O 0.46234(17) 0.66180(18) 0.03368(14) 0.0227(5) Uani 1 1 d . . . . .
N1 N 0.4842(2) 0.7545(2) 0.14278(17) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.2216(2) 0.8750(2) 0.2645(2) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.4271(2) 0.5907(3) 0.2030(2) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.6382(2) 0.7715(2) 0.0064(2) 0.0194(6) Uani 1 1 d . . . . .
C33 C 0.8233(2) 0.6520(3) 0.2532(2) 0.0193(6) Uani 1 1 d . . . . .
C6 C 0.3301(2) 0.5456(3) 0.3672(2) 0.0216(6) Uani 1 1 d . . . . .
H6 H 0.289437 0.567495 0.430186 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4458(2) 0.4830(3) 0.1823(2) 0.0209(6) Uani 1 1 d . . . . .
H3 H 0.484473 0.461131 0.118953 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7041(2) 0.9028(2) 0.1678(2) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.5103(2) 0.8326(3) 0.0553(2) 0.0212(6) Uani 1 1 d . . . . .
H20A H 0.498179 0.905735 0.076079 0.025 Uiso 1 1 calc R U . . .
H20B H 0.453726 0.854753 0.007152 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3684(2) 0.6218(3) 0.2976(2) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.1247(3) 0.8559(3) 0.2579(2) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.125596 0.780850 0.283214 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4094(3) 0.4068(3) 0.2523(2) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.424202 0.333149 0.236855 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7342(2) 0.7259(2) 0.0622(2) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.4608(2) 0.6726(3) 0.1205(2) 0.0196(6) Uani 1 1 d . . . . .
C34 C 0.9135(3) 0.6749(3) 0.2708(2) 0.0242(7) Uani 1 1 d . . . . .
H34 H 0.913625 0.749600 0.245822 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7668(3) 0.9388(3) 0.0820(2) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.808336 0.888374 0.032975 0.028 Uiso 1 1 calc R U . . .
C32 C 0.6426(3) 0.9792(3) 0.2389(2) 0.0245(7) Uani 1 1 d . . . . .
H32 H 0.598128 0.957175 0.297131 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3687(3) 0.6739(3) 0.5247(2) 0.0230(6) Uani 1 1 d . . . . .
H15 H 0.444164 0.614153 0.502046 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2959(3) 0.7615(3) 0.4561(2) 0.0194(6) Uani 1 1 d . . . . .
C5 C 0.3513(3) 0.4380(3) 0.3447(2) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.326135 0.386045 0.392585 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1862(3) 0.8493(3) 0.4903(2) 0.0234(6) Uani 1 1 d . . . . .
H19 H 0.136084 0.908604 0.444380 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8754(3) 0.6455(3) -0.0789(2) 0.0238(7) Uani 1 1 d . . . . .
H24 H 0.955485 0.601491 -0.107588 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8520(3) 0.6630(3) 0.0191(2) 0.0217(6) Uani 1 1 d . . . . .
H25 H 0.916694 0.632006 0.057166 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7688(3) 1.0472(3) 0.0680(2) 0.0257(7) Uani 1 1 d . . . . .
H29 H 0.811277 1.070787 0.009223 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1498(3) 0.8506(3) 0.5914(2) 0.0272(7) Uani 1 1 d . . . . .
H18 H 0.075719 0.911828 0.614304 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6636(3) 0.7550(3) -0.0919(2) 0.0246(7) Uani 1 1 d . . . . .
H22 H 0.599501 0.786838 -0.130703 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7805(3) 0.6930(3) -0.1348(2) 0.0266(7) Uani 1 1 d . . . . .
H23 H 0.795935 0.682836 -0.202438 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8252(3) 0.5415(3) 0.2900(2) 0.0280(7) Uani 1 1 d . . . . .
H38 H 0.763209 0.525569 0.279081 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2211(3) 0.7627(3) 0.6586(2) 0.0271(7) Uani 1 1 d . . . . .
H17 H 0.195271 0.762838 0.727715 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0265(3) 0.9459(3) 0.2146(2) 0.0279(7) Uani 1 1 d . . . . .
H12 H -0.039703 0.932386 0.210243 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7094(3) 1.1213(3) 0.1388(2) 0.0266(7) Uani 1 1 d . . . . .
H30 H 0.711472 1.195424 0.128896 0.032 Uiso 1 1 calc R U . . .
C35 C 1.0035(3) 0.5882(3) 0.3249(2) 0.0303(7) Uani 1 1 d . . . . .
H35 H 1.064149 0.604585 0.337999 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3308(3) 0.6743(3) 0.6252(2) 0.0258(7) Uani 1 1 d . . . . .
H16 H 0.379654 0.614094 0.671478 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6469(3) 1.0874(3) 0.2241(2) 0.0283(7) Uani 1 1 d . . . . .
H31 H 0.606598 1.138195 0.272914 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0247(3) 1.0545(3) 0.1779(2) 0.0277(7) Uani 1 1 d . . . . .
H11 H -0.042440 1.115805 0.147857 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8278(3) 0.3946(3) -0.0820(2) 0.0267(7) Uani 1 1 d . . . . .
H40A H 0.877171 0.437289 -0.088431 0.032 Uiso 1 1 calc R U . . .
H40B H 0.798160 0.411595 -0.146348 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7229(3) 0.4381(3) -0.0036(2) 0.0265(7) Uani 1 1 d . . . . .
H39A H 0.674538 0.394275 0.003858 0.032 Uiso 1 1 calc R U . . .
H39B H 0.671081 0.522755 -0.023962 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2190(3) 0.9853(3) 0.2280(2) 0.0272(7) Uani 1 1 d . . . . .
H9 H 0.284615 0.999623 0.232629 0.033 Uiso 1 1 calc R U . . .
C36 C 1.0060(3) 0.4794(3) 0.3597(2) 0.0310(8) Uani 1 1 d . . . . .
H36 H 1.068870 0.420409 0.395713 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3233(3) 1.0534(3) 0.4871(2) 0.0351(8) Uani 1 1 d . . . . .
H41A H 0.315352 0.986057 0.473026 0.042 Uiso 1 1 calc R U . . .
H41B H 0.393485 1.020998 0.523584 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1200(3) 1.0747(3) 0.1846(2) 0.0333(8) Uani 1 1 d . . . . .
H10 H 0.118139 1.150142 0.159536 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9165(3) 0.4553(3) 0.3422(2) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.918136 0.379745 0.366062 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2130(3) 1.1238(3) 0.5501(3) 0.0383(9) Uani 1 1 d . . . . .
H42A H 0.219458 1.193351 0.561099 0.046 Uiso 1 1 calc R U . . .
H42B H 0.207947 1.075392 0.615475 0.046 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 P1 2.1821(8) . ?
Ni1 P2 2.2362(8) . ?
Ni1 Cl1 2.1783(8) . ?
Ni1 N1 1.890(2) . ?
P1 C8 1.815(3) . ?
P1 C7 1.824(3) . ?
P1 C14 1.813(3) . ?
P2 C33 1.819(3) . ?
P2 C27 1.830(3) . ?
P2 C26 1.822(3) . ?
Cl3 C40 1.788(3) . ?
Cl2 C39 1.790(3) . ?
Cl5 C42 1.779(3) . ?
Cl4 C41 1.782(3) . ?
O1 C1 1.249(3) . ?
N1 C20 1.481(4) . ?
N1 C1 1.342(4) . ?
C8 C13 1.386(4) . ?
C8 C9 1.390(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.415(4) . ?
C2 C1 1.510(4) . ?
C21 C20 1.512(4) . ?
C21 C26 1.404(4) . ?
C21 C22 1.386(4) . ?
C33 C34 1.389(4) . ?
C33 C38 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C6 C5 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C27 C28 1.399(4) . ?
C27 C32 1.404(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C26 C25 1.396(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.403(4) . ?
C15 C16 1.383(4) . ?
C14 C19 1.391(4) . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C23 1.391(4) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(5) . ?
C16 H16 0.9500 . ?
C31 H31 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.375(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.495(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.484(5) . ?
C10 H10 0.9500 . ?
C37 H37 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P2 174.76(3) . . ?
Cl1 Ni1 P1 95.23(3) . . ?
Cl1 Ni1 P2 89.79(3) . . ?
N1 Ni1 P1 84.01(7) . . ?
N1 Ni1 P2 90.97(7) . . ?
N1 Ni1 Cl1 179.23(7) . . ?
C8 P1 Ni1 114.84(10) . . ?
C8 P1 C7 105.71(12) . . ?
C7 P1 Ni1 103.27(9) . . ?
C14 P1 Ni1 121.03(9) . . ?
C14 P1 C8 104.55(13) . . ?
C14 P1 C7 106.21(13) . . ?
C33 P2 Ni1 112.45(10) . . ?
C33 P2 C27 107.64(13) . . ?
C33 P2 C26 106.11(13) . . ?
C27 P2 Ni1 114.73(9) . . ?
C26 P2 Ni1 112.70(9) . . ?
C26 P2 C27 102.37(13) . . ?
C20 N1 Ni1 114.91(17) . . ?
C1 N1 Ni1 129.6(2) . . ?
C1 N1 C20 114.0(2) . . ?
C13 C8 P1 121.4(2) . . ?
C13 C8 C9 119.5(3) . . ?
C9 C8 P1 119.1(2) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 118.2(3) . . ?
C7 C2 C1 123.4(3) . . ?
C26 C21 C20 119.8(2) . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 C26 118.5(3) . . ?
C34 C33 P2 123.4(2) . . ?
C34 C33 C38 119.3(3) . . ?
C38 C33 P2 117.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C28 C27 P2 121.6(2) . . ?
C28 C27 C32 118.7(3) . . ?
C32 C27 P2 119.8(2) . . ?
N1 C20 C21 110.8(2) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C2 C7 P1 117.7(2) . . ?
C6 C7 P1 122.2(2) . . ?
C6 C7 C2 120.1(3) . . ?
C8 C13 H13 119.9 . . ?
C8 C13 C12 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C21 C26 P2 116.9(2) . . ?
C25 C26 P2 122.9(2) . . ?
C25 C26 C21 120.1(3) . . ?
O1 C1 N1 123.2(3) . . ?
O1 C1 C2 117.2(3) . . ?
N1 C1 C2 119.5(2) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C15 C14 P1 119.3(2) . . ?
C19 C14 P1 121.4(2) . . ?
C19 C14 C15 119.3(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
Cl3 C40 H40A 109.3 . . ?
Cl3 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 Cl3 111.5(2) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
Cl2 C39 H39A 109.3 . . ?
Cl2 C39 H39B 109.3 . . ?
C40 C39 Cl2 111.4(2) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
Cl4 C41 H41A 109.2 . . ?
Cl4 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 Cl4 112.1(3) . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
Cl5 C42 H42A 108.9 . . ?
Cl5 C42 H42B 108.9 . . ?
C41 C42 Cl5 113.2(2) . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C8 C13 148.1(2) . . . . ?
Ni1 P1 C8 C9 -34.7(3) . . . . ?
Ni1 P1 C7 C2 -42.1(2) . . . . ?
Ni1 P1 C7 C6 136.4(2) . . . . ?
Ni1 P1 C14 C15 -55.6(3) . . . . ?
Ni1 P1 C14 C19 122.2(2) . . . . ?
Ni1 P2 C33 C34 -135.1(2) . . . . ?
Ni1 P2 C33 C38 42.7(3) . . . . ?
Ni1 P2 C27 C28 -142.9(2) . . . . ?
Ni1 P2 C27 C32 35.6(2) . . . . ?
Ni1 P2 C26 C21 36.9(2) . . . . ?
Ni1 P2 C26 C25 -147.1(2) . . . . ?
Ni1 N1 C20 C21 88.5(2) . . . . ?
Ni1 N1 C1 O1 -164.3(2) . . . . ?
Ni1 N1 C1 C2 17.6(4) . . . . ?
P1 Ni1 N1 C20 137.19(18) . . . . ?
P1 Ni1 N1 C1 -57.7(2) . . . . ?
P1 C8 C13 C12 177.7(2) . . . . ?
P1 C8 C9 C10 -177.8(2) . . . . ?
P1 C14 C19 C18 -177.3(2) . . . . ?
P2 Ni1 N1 C20 -44.30(18) . . . . ?
P2 Ni1 N1 C1 120.8(2) . . . . ?
P2 C33 C34 C35 177.4(2) . . . . ?
P2 C33 C38 C37 -178.7(3) . . . . ?
P2 C27 C28 C29 179.0(2) . . . . ?
P2 C27 C32 C31 -179.8(2) . . . . ?
P2 C26 C25 C24 -175.6(2) . . . . ?
Cl3 C40 C39 Cl2 63.2(3) . . . . ?
Cl4 C41 C42 Cl5 65.4(3) . . . . ?
C8 P1 C7 C2 78.9(2) . . . . ?
C8 P1 C7 C6 -102.6(2) . . . . ?
C8 P1 C14 C15 172.9(2) . . . . ?
C8 P1 C14 C19 -9.3(3) . . . . ?
C8 C13 C12 C11 0.0(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C33 P2 C27 C28 91.1(2) . . . . ?
C33 P2 C27 C32 -90.4(2) . . . . ?
C33 P2 C26 C21 160.4(2) . . . . ?
C33 P2 C26 C25 -23.6(3) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C33 C38 C37 C36 1.1(5) . . . . ?
C3 C2 C7 P1 178.0(2) . . . . ?
C3 C2 C7 C6 -0.5(4) . . . . ?
C3 C2 C1 O1 24.8(4) . . . . ?
C3 C2 C1 N1 -156.9(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C27 P2 C33 C34 -7.8(3) . . . . ?
C27 P2 C33 C38 170.0(2) . . . . ?
C27 P2 C26 C21 -86.9(2) . . . . ?
C27 P2 C26 C25 89.1(3) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C32 C31 C30 1.3(4) . . . . ?
C20 N1 C1 O1 0.9(4) . . . . ?
C20 N1 C1 C2 -177.2(2) . . . . ?
C20 C21 C26 P2 -7.8(4) . . . . ?
C20 C21 C26 C25 176.0(3) . . . . ?
C20 C21 C22 C23 -176.2(3) . . . . ?
C7 P1 C8 C13 35.0(3) . . . . ?
C7 P1 C8 C9 -147.9(2) . . . . ?
C7 P1 C14 C15 61.4(3) . . . . ?
C7 P1 C14 C19 -120.8(2) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C7 C2 C1 O1 -149.8(3) . . . . ?
C7 C2 C1 N1 28.5(4) . . . . ?
C7 C6 C5 C4 -0.8(4) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C13 C12 C11 C10 -0.4(5) . . . . ?
C26 P2 C33 C34 101.3(3) . . . . ?
C26 P2 C33 C38 -80.9(3) . . . . ?
C26 P2 C27 C28 -20.5(3) . . . . ?
C26 P2 C27 C32 158.1(2) . . . . ?
C26 C21 C20 N1 -55.5(3) . . . . ?
C26 C21 C22 C23 1.2(4) . . . . ?
C1 N1 C20 C21 -79.0(3) . . . . ?
C1 C2 C3 C4 -175.4(2) . . . . ?
C1 C2 C7 P1 -7.4(3) . . . . ?
C1 C2 C7 C6 174.1(2) . . . . ?
C34 C33 C38 C37 -0.9(5) . . . . ?
C34 C35 C36 C37 -1.0(5) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
C15 C14 C19 C18 0.5(4) . . . . ?
C14 P1 C8 C13 -76.9(3) . . . . ?
C14 P1 C8 C9 100.2(2) . . . . ?
C14 P1 C7 C2 -170.4(2) . . . . ?
C14 P1 C7 C6 8.1(3) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C14 C19 C18 C17 -1.6(5) . . . . ?
C5 C6 C7 P1 -177.3(2) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C19 C18 C17 C16 1.3(5) . . . . ?
C25 C24 C23 C22 -1.4(5) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C18 C17 C16 C15 0.0(5) . . . . ?
C22 C21 C20 N1 121.9(3) . . . . ?
C22 C21 C26 P2 174.7(2) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C38 C33 C34 C35 -0.3(4) . . . . ?
C12 C11 C10 C9 0.4(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C16 C15 C14 P1 178.6(2) . . . . ?
C16 C15 C14 C19 0.8(4) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.214
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_Complex_4
_database_code_depnum_ccdc_archive 'CCDC 2362619'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H31 Cl2 N O P2 Pt'
_chemical_formula_sum            'C38 H31 Cl2 N O P2 Pt'
_chemical_formula_weight         845.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.4759(7)
_cell_length_b                   22.9801(16)
_cell_length_c                   14.8103(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.375(2)
_cell_angle_gamma                90
_cell_volume                     3224.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4906
_reflns_number_total             5689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5689
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+4.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1
 0.88 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C23(H23), C22(H22), C3(H3), C4(H4), C5(H5), C6(H6),
 C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C19(H19), C18(H18), C17(H17),
 C16(H16), C15(H15), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31624(2) 0.43521(2) 0.73046(2) 0.01290(8) Uani 1 1 d . . . . .
Cl1 Cl 0.25140(14) 0.51577(5) 0.81803(8) 0.0217(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46127(13) 0.49951(5) 0.65192(8) 0.0207(3) Uani 1 1 d . . . . .
P2 P 0.19750(13) 0.38316(6) 0.83383(8) 0.0149(3) Uani 1 1 d . . . . .
P1 P 0.36284(13) 0.37163(5) 0.61698(8) 0.0139(3) Uani 1 1 d . . . . .
O1 O 0.6638(4) 0.24732(16) 0.7366(3) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.5160(4) 0.31888(18) 0.7803(3) 0.0166(9) Uani 1 1 d D . . . .
C26 C 0.1801(5) 0.3038(2) 0.8254(3) 0.0139(10) Uani 1 1 d . . . . .
C25 C 0.0441(6) 0.2801(2) 0.8153(3) 0.0205(11) Uani 1 1 d . . . . .
H25 H -0.035778 0.305129 0.815269 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0250(6) 0.2204(2) 0.8055(3) 0.0249(12) Uani 1 1 d . . . . .
H24 H -0.067674 0.205004 0.798453 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1398(6) 0.1834(2) 0.8058(3) 0.0265(13) Uani 1 1 d . . . . .
H23 H 0.127158 0.142775 0.797394 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2755(6) 0.2069(2) 0.8189(3) 0.0229(12) Uani 1 1 d . . . . .
H22 H 0.354330 0.181396 0.820508 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2982(5) 0.2658(2) 0.8294(3) 0.0160(11) Uani 1 1 d . . . . .
C20 C 0.4492(5) 0.2861(2) 0.8516(3) 0.0188(11) Uani 1 1 d . . . . .
H20A H 0.447672 0.310620 0.906588 0.023 Uiso 1 1 calc R U . . .
H20B H 0.507957 0.251534 0.865851 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6105(5) 0.2954(2) 0.7245(3) 0.0182(11) Uani 1 1 d . . . . .
C2 C 0.6477(5) 0.3313(2) 0.6433(3) 0.0151(10) Uani 1 1 d . . . . .
C3 C 0.7859(5) 0.3256(2) 0.6135(3) 0.0186(11) Uani 1 1 d . . . . .
H3 H 0.849144 0.300193 0.644955 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8325(5) 0.3559(2) 0.5396(3) 0.0209(12) Uani 1 1 d . . . . .
H4 H 0.926870 0.351444 0.520515 0.025 Uiso 1 1 calc R U . . .
C5 C 0.7402(5) 0.3929(2) 0.4933(3) 0.0207(11) Uani 1 1 d . . . . .
H5 H 0.772211 0.414956 0.443623 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6014(5) 0.3975(2) 0.5198(3) 0.0160(11) Uani 1 1 d . . . . .
H6 H 0.538457 0.422044 0.486669 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5519(5) 0.3669(2) 0.5941(3) 0.0142(10) Uani 1 1 d . . . . .
C8 C 0.2746(5) 0.3973(2) 0.5132(3) 0.0160(11) Uani 1 1 d . . . . .
C13 C 0.2027(6) 0.4502(2) 0.5092(4) 0.0245(12) Uani 1 1 d . . . . .
H13 H 0.206420 0.475662 0.559731 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1255(6) 0.4659(2) 0.4321(3) 0.0269(13) Uani 1 1 d . . . . .
H12 H 0.076997 0.502111 0.430310 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1184(6) 0.4292(2) 0.3573(4) 0.0272(13) Uani 1 1 d . . . . .
H11 H 0.065355 0.439919 0.304669 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1904(6) 0.3769(2) 0.3613(4) 0.0287(13) Uani 1 1 d . . . . .
H10 H 0.186705 0.351393 0.310815 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2673(6) 0.3613(2) 0.4377(3) 0.0225(12) Uani 1 1 d . . . . .
H9 H 0.316390 0.325303 0.438755 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3043(5) 0.2959(2) 0.6088(3) 0.0150(10) Uani 1 1 d . . . . .
C19 C 0.3918(6) 0.2510(2) 0.5805(4) 0.0229(12) Uani 1 1 d . . . . .
H19 H 0.490330 0.257502 0.575687 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3355(6) 0.1969(2) 0.5593(4) 0.0314(14) Uani 1 1 d . . . . .
H18 H 0.396068 0.166244 0.541647 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1920(6) 0.1873(2) 0.5637(4) 0.0317(14) Uani 1 1 d . . . . .
H17 H 0.153986 0.150263 0.548164 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1039(6) 0.2316(2) 0.5906(4) 0.0239(12) Uani 1 1 d . . . . .
H16 H 0.005008 0.225178 0.593271 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1600(5) 0.2851(2) 0.6137(3) 0.0183(11) Uani 1 1 d . . . . .
H15 H 0.099080 0.315190 0.633271 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0173(5) 0.4125(2) 0.8406(3) 0.0164(11) Uani 1 1 d . . . . .
C28 C -0.0408(6) 0.4302(2) 0.9202(4) 0.0218(12) Uani 1 1 d . . . . .
H28 H 0.010904 0.426327 0.975588 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1758(6) 0.4540(3) 0.9190(4) 0.0303(13) Uani 1 1 d . . . . .
H29 H -0.216193 0.466555 0.973747 0.036 Uiso 1 1 calc R U . . .
C30 C -0.2521(6) 0.4594(2) 0.8380(4) 0.0259(12) Uani 1 1 d . . . . .
H30 H -0.344907 0.475092 0.837781 0.031 Uiso 1 1 calc R U . . .
C31 C -0.1936(6) 0.4421(2) 0.7579(4) 0.0239(12) Uani 1 1 d . . . . .
H31 H -0.245536 0.445812 0.702546 0.029 Uiso 1 1 calc R U . . .
C32 C -0.0567(6) 0.4191(2) 0.7591(4) 0.0209(11) Uani 1 1 d . . . . .
H32 H -0.014397 0.408054 0.704211 0.025 Uiso 1 1 calc R U . . .
C33 C 0.2747(5) 0.3896(2) 0.9478(3) 0.0179(11) Uani 1 1 d . . . . .
C34 C 0.2183(5) 0.3560(2) 1.0157(3) 0.0205(11) Uani 1 1 d . . . . .
H34 H 0.142843 0.330056 1.001511 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2702(6) 0.3595(2) 1.1043(4) 0.0272(13) Uani 1 1 d . . . . .
H35 H 0.229123 0.336995 1.150729 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3834(6) 0.3965(2) 1.1238(3) 0.0247(12) Uani 1 1 d . . . . .
H36 H 0.418645 0.400062 1.184112 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4443(6) 0.4279(2) 1.0557(4) 0.0241(12) Uani 1 1 d . . . . .
H37 H 0.523582 0.451976 1.069082 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3909(6) 0.4247(2) 0.9682(4) 0.0200(11) Uani 1 1 d . . . . .
H38 H 0.433707 0.446589 0.921782 0.024 Uiso 1 1 calc R U . . .
H1 H 0.497(5) 0.3554(9) 0.776(3) 0.003(12) Uiso 1 1 d 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
Pt1 Cl1 2.3506(12) . ?
Pt1 Cl2 2.3457(12) . ?
Pt1 P2 2.2635(13) . ?
Pt1 P1 2.2781(13) . ?
P2 C26 1.836(5) . ?
P2 C27 1.840(5) . ?
P2 C33 1.829(5) . ?
P1 C7 1.835(5) . ?
P1 C8 1.830(5) . ?
P1 C14 1.830(5) . ?
O1 C1 1.227(6) . ?
N1 C20 1.455(6) . ?
N1 C1 1.346(6) . ?
N1 H1 0.860(19) . ?
C26 C25 1.403(7) . ?
C26 C21 1.421(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.404(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.377(7) . ?
C21 C20 1.533(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 C2 1.506(7) . ?
C2 C3 1.398(7) . ?
C2 C7 1.412(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
C8 C13 1.393(7) . ?
C8 C9 1.392(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(7) . ?
C9 H9 0.9500 . ?
C14 C19 1.394(7) . ?
C14 C15 1.393(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C27 C28 1.375(7) . ?
C27 C32 1.390(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(7) . ?
C33 C38 1.393(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 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
Cl2 Pt1 Cl1 86.64(4) . . ?
P2 Pt1 Cl1 84.39(4) . . ?
P2 Pt1 Cl2 167.16(4) . . ?
P2 Pt1 P1 105.57(5) . . ?
P1 Pt1 Cl1 165.93(4) . . ?
P1 Pt1 Cl2 84.95(4) . . ?
C26 P2 Pt1 121.63(16) . . ?
C26 P2 C27 106.6(2) . . ?
C27 P2 Pt1 108.67(16) . . ?
C33 P2 Pt1 112.76(17) . . ?
C33 P2 C26 100.2(2) . . ?
C33 P2 C27 105.7(2) . . ?
C7 P1 Pt1 112.44(15) . . ?
C8 P1 Pt1 108.65(17) . . ?
C8 P1 C7 107.0(2) . . ?
C8 P1 C14 96.9(2) . . ?
C14 P1 Pt1 126.52(16) . . ?
C14 P1 C7 103.1(2) . . ?
C20 N1 H1 117(3) . . ?
C1 N1 C20 123.1(4) . . ?
C1 N1 H1 119(3) . . ?
C25 C26 P2 118.2(4) . . ?
C25 C26 C21 119.2(4) . . ?
C21 C26 P2 122.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.9(5) . . ?
C22 C23 H23 120.6 . . ?
C23 C22 H22 118.9 . . ?
C21 C22 C23 122.3(5) . . ?
C21 C22 H22 118.9 . . ?
C26 C21 C20 123.5(4) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 C20 117.8(4) . . ?
N1 C20 C21 115.0(4) . . ?
N1 C20 H20A 108.5 . . ?
N1 C20 H20B 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
O1 C1 N1 123.3(5) . . ?
O1 C1 C2 120.4(5) . . ?
N1 C1 C2 116.3(4) . . ?
C3 C2 C1 116.1(4) . . ?
C3 C2 C7 119.1(4) . . ?
C7 C2 C1 124.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 P1 123.9(4) . . ?
C6 C7 P1 117.6(4) . . ?
C6 C7 C2 118.3(4) . . ?
C13 C8 P1 122.0(4) . . ?
C9 C8 P1 119.8(4) . . ?
C9 C8 C13 118.0(5) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C19 C14 P1 122.8(4) . . ?
C15 C14 P1 117.5(4) . . ?
C15 C14 C19 118.4(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C28 C27 P2 123.2(4) . . ?
C28 C27 C32 120.5(5) . . ?
C32 C27 P2 116.3(4) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(5) . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P2 118.1(4) . . ?
C34 C33 C38 118.8(5) . . ?
C38 C33 P2 123.0(4) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(5) . . ?
C37 C38 H38 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P2 C26 C25 -118.2(3) . . . . ?
Pt1 P2 C26 C21 62.3(4) . . . . ?
Pt1 P2 C27 C28 -125.8(4) . . . . ?
Pt1 P2 C27 C32 50.7(4) . . . . ?
Pt1 P2 C33 C34 -174.8(3) . . . . ?
Pt1 P2 C33 C38 2.3(5) . . . . ?
Pt1 P1 C7 C2 83.4(4) . . . . ?
Pt1 P1 C7 C6 -101.0(4) . . . . ?
Pt1 P1 C8 C13 4.7(5) . . . . ?
Pt1 P1 C8 C9 -169.5(4) . . . . ?
Pt1 P1 C14 C19 -137.9(4) . . . . ?
Pt1 P1 C14 C15 55.2(4) . . . . ?
P2 C26 C25 C24 177.8(4) . . . . ?
P2 C26 C21 C22 -177.4(4) . . . . ?
P2 C26 C21 C20 7.0(6) . . . . ?
P2 C27 C28 C29 177.6(4) . . . . ?
P2 C27 C32 C31 -178.9(4) . . . . ?
P2 C33 C34 C35 -178.8(4) . . . . ?
P2 C33 C38 C37 179.8(4) . . . . ?
P1 C8 C13 C12 -173.8(4) . . . . ?
P1 C8 C9 C10 173.7(4) . . . . ?
P1 C14 C19 C18 -167.8(4) . . . . ?
P1 C14 C15 C16 167.1(4) . . . . ?
O1 C1 C2 C3 -33.5(7) . . . . ?
O1 C1 C2 C7 143.0(5) . . . . ?
N1 C1 C2 C3 147.5(5) . . . . ?
N1 C1 C2 C7 -36.0(7) . . . . ?
C26 P2 C27 C28 101.5(5) . . . . ?
C26 P2 C27 C32 -82.0(4) . . . . ?
C26 P2 C33 C34 -44.0(4) . . . . ?
C26 P2 C33 C38 133.1(4) . . . . ?
C26 C25 C24 C23 0.3(8) . . . . ?
C26 C21 C20 N1 -72.6(6) . . . . ?
C25 C26 C21 C22 3.1(7) . . . . ?
C25 C26 C21 C20 -172.4(4) . . . . ?
C25 C24 C23 C22 1.8(8) . . . . ?
C24 C23 C22 C21 -1.4(8) . . . . ?
C23 C22 C21 C26 -1.1(7) . . . . ?
C23 C22 C21 C20 174.7(4) . . . . ?
C22 C21 C20 N1 111.9(5) . . . . ?
C21 C26 C25 C24 -2.8(7) . . . . ?
C20 N1 C1 O1 -10.7(8) . . . . ?
C20 N1 C1 C2 168.2(4) . . . . ?
C1 N1 C20 C21 -101.2(5) . . . . ?
C1 C2 C3 C4 179.7(5) . . . . ?
C1 C2 C7 P1 -4.1(7) . . . . ?
C1 C2 C7 C6 -179.7(4) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C2 C7 P1 172.4(4) . . . . ?
C3 C2 C7 C6 -3.3(7) . . . . ?
C3 C4 C5 C6 -2.2(7) . . . . ?
C4 C5 C6 C7 1.8(7) . . . . ?
C5 C6 C7 P1 -175.0(4) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C7 P1 C8 C13 -117.0(4) . . . . ?
C7 P1 C8 C9 68.9(5) . . . . ?
C7 P1 C14 C19 -6.6(5) . . . . ?
C7 P1 C14 C15 -173.5(4) . . . . ?
C7 C2 C3 C4 2.9(7) . . . . ?
C8 P1 C7 C2 -157.4(4) . . . . ?
C8 P1 C7 C6 18.2(4) . . . . ?
C8 P1 C14 C19 102.8(4) . . . . ?
C8 P1 C14 C15 -64.2(4) . . . . ?
C8 C13 C12 C11 0.0(9) . . . . ?
C13 C8 C9 C10 -0.6(8) . . . . ?
C13 C12 C11 C10 -0.3(9) . . . . ?
C12 C11 C10 C9 0.1(9) . . . . ?
C11 C10 C9 C8 0.4(9) . . . . ?
C9 C8 C13 C12 0.4(8) . . . . ?
C14 P1 C7 C2 -55.9(4) . . . . ?
C14 P1 C7 C6 119.8(4) . . . . ?
C14 P1 C8 C13 137.0(4) . . . . ?
C14 P1 C8 C9 -37.2(4) . . . . ?
C14 C19 C18 C17 1.7(9) . . . . ?
C19 C14 C15 C16 -0.4(7) . . . . ?
C19 C18 C17 C16 -1.0(9) . . . . ?
C18 C17 C16 C15 -0.5(9) . . . . ?
C17 C16 C15 C14 1.2(8) . . . . ?
C15 C14 C19 C18 -1.0(8) . . . . ?
C27 P2 C26 C25 6.9(4) . . . . ?
C27 P2 C26 C21 -172.5(4) . . . . ?
C27 P2 C33 C34 66.6(4) . . . . ?
C27 P2 C33 C38 -116.3(4) . . . . ?
C27 C28 C29 C30 0.4(9) . . . . ?
C28 C27 C32 C31 -2.3(8) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C31 C32 C27 1.7(8) . . . . ?
C32 C27 C28 C29 1.2(8) . . . . ?
C33 P2 C26 C25 116.8(4) . . . . ?
C33 P2 C26 C21 -62.6(4) . . . . ?
C33 P2 C27 C28 -4.5(5) . . . . ?
C33 P2 C27 C32 172.0(4) . . . . ?
C33 C34 C35 C36 -1.7(8) . . . . ?
C34 C33 C38 C37 -3.1(7) . . . . ?
C34 C35 C36 C37 -1.5(8) . . . . ?
C35 C36 C37 C38 2.3(8) . . . . ?
C36 C37 C38 C33 0.0(8) . . . . ?
C38 C33 C34 C35 4.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_6
_database_code_depnum_ccdc_archive 'CCDC 2362621'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 Cl2 N O P2 Pt'
_chemical_formula_sum            'C32 H25 Cl2 N O P2 Pt'
_chemical_formula_weight         767.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.848(5)
_cell_length_b                   15.634(6)
_cell_length_c                   17.063(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.377(17)
_cell_angle_gamma                90
_cell_volume                     2837(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    5.275
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.1096 after correction.
The Ratio of minimum to maximum transmission is 0.7158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4742
_reflns_number_total             4992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+5.8088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
1.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C32(H32), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C19(H19), C18(H18), C17(H17), C16(H16), C3(H3), C4(H4),
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.52690(2) 0.66326(2) 0.61084(2) 0.01471(7) Uani 1 1 d . . . . .
Cl1 Cl 0.70755(9) 0.57400(6) 0.63833(6) 0.0197(2) Uani 1 1 d . . . . .
Cl2 Cl 0.61757(9) 0.73387(6) 0.51218(6) 0.0227(2) Uani 1 1 d . . . . .
P2 P 0.36013(9) 0.75309(6) 0.57758(6) 0.0157(2) Uani 1 1 d . . . . .
P1 P 0.44421(9) 0.59309(6) 0.70117(6) 0.0156(2) Uani 1 1 d . . . . .
O1 O 0.4545(3) 0.66553(18) 0.91528(19) 0.0281(7) Uani 1 1 d . . . . .
C20 C 0.2211(4) 0.7361(2) 0.6232(2) 0.0178(8) Uani 1 1 d . . . . .
C8 C 0.3022(4) 0.5339(2) 0.6587(2) 0.0176(8) Uani 1 1 d . . . . .
C28 C 0.2581(4) 0.6684(3) 0.4354(3) 0.0243(9) Uani 1 1 d . . . . .
C29 C 0.2104(4) 0.6623(3) 0.3534(3) 0.0263(10) Uani 1 1 d . . . . .
H29 H 0.179821 0.609013 0.330713 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2075(4) 0.7340(3) 0.3049(2) 0.0230(9) Uani 1 1 d . . . . .
H30 H 0.173967 0.730106 0.249254 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2539(4) 0.8114(3) 0.3381(3) 0.0245(9) Uani 1 1 d . . . . .
H31 H 0.255076 0.859892 0.304779 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2987(4) 0.8181(3) 0.4203(3) 0.0212(8) Uani 1 1 d . . . . .
H32 H 0.328765 0.871511 0.442787 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2998(4) 0.7474(2) 0.4694(2) 0.0180(8) Uani 1 1 d . . . . .
C21 C 0.3965(4) 0.8665(2) 0.5982(2) 0.0189(8) Uani 1 1 d . . . . .
C22 C 0.2970(4) 0.9249(2) 0.5902(2) 0.0202(8) Uani 1 1 d . . . . .
H22 H 0.212735 0.904728 0.579948 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3208(4) 1.0120(3) 0.5973(2) 0.0246(9) Uani 1 1 d . . . . .
H23 H 0.252999 1.051603 0.589365 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4451(4) 1.0414(3) 0.6161(3) 0.0260(9) Uani 1 1 d . . . . .
H24 H 0.462137 1.100923 0.621380 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5431(4) 0.9830(3) 0.6270(3) 0.0300(10) Uani 1 1 d . . . . .
H25 H 0.627345 1.002801 0.641126 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5195(4) 0.8963(3) 0.6176(2) 0.0227(9) Uani 1 1 d . . . . .
H26 H 0.587604 0.857020 0.624478 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1014(4) 0.7248(2) 0.5746(3) 0.0220(9) Uani 1 1 d . . . . .
H19 H 0.091814 0.726917 0.518049 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0035(4) 0.7103(3) 0.6089(3) 0.0288(10) Uani 1 1 d . . . . .
H18 H -0.083672 0.701307 0.575766 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0094(4) 0.7092(3) 0.6920(3) 0.0295(10) Uani 1 1 d . . . . .
H17 H -0.061275 0.697593 0.715446 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1261(4) 0.7251(3) 0.7400(3) 0.0256(9) Uani 1 1 d . . . . .
H16 H 0.133410 0.727836 0.796377 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2334(4) 0.7371(2) 0.7071(3) 0.0204(8) Uani 1 1 d . . . . .
C14 C 0.3594(4) 0.7427(2) 0.7636(2) 0.0204(8) Uani 1 1 d . . . . .
H14A H 0.416410 0.780329 0.740504 0.024 Uiso 1 1 calc R U . . .
H14B H 0.348468 0.767761 0.815123 0.024 Uiso 1 1 calc R U . . .
N1 N 0.4149(3) 0.65614(19) 0.7772(2) 0.0177(7) Uani 1 1 d . . . . .
C1 C 0.4648(4) 0.6277(3) 0.8553(2) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.5294(4) 0.5443(2) 0.8501(2) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.5833(4) 0.4948(3) 0.9161(3) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.582065 0.513437 0.968884 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6390(4) 0.4173(3) 0.9025(3) 0.0280(10) Uani 1 1 d . . . . .
H4 H 0.677294 0.382945 0.946574 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6388(4) 0.3899(3) 0.8248(3) 0.0247(9) Uani 1 1 d . . . . .
H5 H 0.676225 0.336503 0.816646 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5848(4) 0.4393(3) 0.7584(3) 0.0240(9) Uani 1 1 d . . . . .
H6 H 0.584482 0.420090 0.705527 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5314(3) 0.5177(2) 0.7722(2) 0.0176(8) Uani 1 1 d . . . . .
C9 C 0.2046(4) 0.5235(3) 0.7006(3) 0.0238(9) Uani 1 1 d . . . . .
H9 H 0.210228 0.549369 0.751514 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0992(4) 0.4753(3) 0.6677(3) 0.0324(11) Uani 1 1 d . . . . .
H10 H 0.031817 0.469535 0.695339 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0932(4) 0.4357(3) 0.5940(3) 0.0332(11) Uani 1 1 d . . . . .
H11 H 0.021389 0.402687 0.571470 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1909(5) 0.4440(3) 0.5533(3) 0.0318(10) Uani 1 1 d . . . . .
H12 H 0.186592 0.416257 0.503294 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2958(4) 0.4931(3) 0.5860(3) 0.0243(9) Uani 1 1 d . . . . .
H13 H 0.363119 0.498607 0.558177 0.029 Uiso 1 1 calc R U . . .
H28 H 0.258(4) 0.619(3) 0.469(2) 0.009(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3759(12) . ?
Pt1 Cl2 2.3817(12) . ?
Pt1 P2 2.2719(12) . ?
Pt1 P1 2.2202(12) . ?
P2 C20 1.847(4) . ?
P2 C27 1.834(4) . ?
P2 C21 1.835(4) . ?
P1 C8 1.821(4) . ?
P1 N1 1.709(3) . ?
P1 C7 1.817(4) . ?
O1 C1 1.206(5) . ?
C20 C19 1.408(6) . ?
C20 C15 1.412(6) . ?
C8 C9 1.398(6) . ?
C8 C13 1.385(6) . ?
C28 C29 1.396(6) . ?
C28 C27 1.401(6) . ?
C28 H28 0.96(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(6) . ?
C32 H32 0.9500 . ?
C32 C27 1.385(6) . ?
C21 C22 1.399(6) . ?
C21 C26 1.391(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.397(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.401(6) . ?
C15 C14 1.511(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N1 1.482(5) . ?
N1 C1 1.407(5) . ?
C1 C2 1.492(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(6) . ?
C13 H13 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
Cl1 Pt1 Cl2 88.41(4) . . ?
P2 Pt1 Cl1 175.91(3) . . ?
P2 Pt1 Cl2 87.50(4) . . ?
P1 Pt1 Cl1 90.18(4) . . ?
P1 Pt1 Cl2 178.00(3) . . ?
P1 Pt1 P2 93.90(4) . . ?
C20 P2 Pt1 118.80(12) . . ?
C27 P2 Pt1 109.27(13) . . ?
C27 P2 C20 104.96(18) . . ?
C27 P2 C21 105.07(18) . . ?
C21 P2 Pt1 114.78(14) . . ?
C21 P2 C20 102.73(18) . . ?
C8 P1 Pt1 113.65(13) . . ?
N1 P1 Pt1 113.79(12) . . ?
N1 P1 C8 109.03(18) . . ?
N1 P1 C7 90.99(17) . . ?
C7 P1 Pt1 123.76(13) . . ?
C7 P1 C8 102.92(17) . . ?
C19 C20 P2 120.3(3) . . ?
C19 C20 C15 119.4(4) . . ?
C15 C20 P2 120.3(3) . . ?
C9 C8 P1 121.5(3) . . ?
C13 C8 P1 118.7(3) . . ?
C13 C8 C9 119.7(4) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119(2) . . ?
C27 C28 H28 120(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C27 C32 C31 120.5(4) . . ?
C27 C32 H32 119.7 . . ?
C28 C27 P2 118.8(3) . . ?
C32 C27 P2 121.9(3) . . ?
C32 C27 C28 119.3(4) . . ?
C22 C21 P2 118.7(3) . . ?
C26 C21 P2 122.0(3) . . ?
C26 C21 C22 119.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C20 C15 C14 122.7(4) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 C14 118.0(4) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N1 C14 C15 109.6(3) . . ?
N1 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C14 N1 P1 122.6(3) . . ?
C1 N1 P1 116.3(3) . . ?
C1 N1 C14 120.4(3) . . ?
O1 C1 N1 124.4(4) . . ?
O1 C1 C2 127.0(4) . . ?
N1 C1 C2 108.5(3) . . ?
C3 C2 C1 124.4(4) . . ?
C3 C2 C7 121.3(4) . . ?
C7 C2 C1 114.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 H6 121.0 . . ?
C2 C7 P1 109.8(3) . . ?
C6 C7 P1 129.4(3) . . ?
C6 C7 C2 120.5(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.3(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P2 C20 C19 -124.0(3) . . . . ?
Pt1 P2 C20 C15 58.1(3) . . . . ?
Pt1 P2 C27 C28 59.1(4) . . . . ?
Pt1 P2 C27 C32 -118.4(3) . . . . ?
Pt1 P2 C21 C22 -171.1(3) . . . . ?
Pt1 P2 C21 C26 12.0(4) . . . . ?
Pt1 P1 C8 C9 -146.6(3) . . . . ?
Pt1 P1 C8 C13 38.2(4) . . . . ?
Pt1 P1 N1 C14 42.3(3) . . . . ?
Pt1 P1 N1 C1 -127.8(3) . . . . ?
Pt1 P1 C7 C2 121.6(2) . . . . ?
Pt1 P1 C7 C6 -64.7(4) . . . . ?
P2 C20 C19 C18 178.8(3) . . . . ?
P2 C20 C15 C16 179.3(3) . . . . ?
P2 C20 C15 C14 -6.4(5) . . . . ?
P2 C21 C22 C23 -173.4(3) . . . . ?
P2 C21 C26 C25 175.3(3) . . . . ?
P1 C8 C9 C10 -177.7(3) . . . . ?
P1 C8 C13 C12 177.1(3) . . . . ?
P1 N1 C1 O1 178.5(3) . . . . ?
P1 N1 C1 C2 -2.0(4) . . . . ?
O1 C1 C2 C3 3.5(7) . . . . ?
O1 C1 C2 C7 -177.1(4) . . . . ?
C20 P2 C27 C28 -69.3(4) . . . . ?
C20 P2 C27 C32 113.2(3) . . . . ?
C20 P2 C21 C22 -40.7(4) . . . . ?
C20 P2 C21 C26 142.4(3) . . . . ?
C20 C19 C18 C17 1.6(6) . . . . ?
C20 C15 C14 N1 -84.3(4) . . . . ?
C8 P1 N1 C14 -85.7(3) . . . . ?
C8 P1 N1 C1 104.2(3) . . . . ?
C8 P1 C7 C2 -108.0(3) . . . . ?
C8 P1 C7 C6 65.8(4) . . . . ?
C8 C9 C10 C11 1.7(7) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C28 C27 P2 179.3(3) . . . . ?
C29 C28 C27 C32 -3.1(6) . . . . ?
C29 C30 C31 C32 -2.5(6) . . . . ?
C30 C31 C32 C27 1.3(6) . . . . ?
C31 C32 C27 P2 179.1(3) . . . . ?
C31 C32 C27 C28 1.6(6) . . . . ?
C27 P2 C20 C19 -1.5(4) . . . . ?
C27 P2 C20 C15 -179.5(3) . . . . ?
C27 P2 C21 C22 68.8(3) . . . . ?
C27 P2 C21 C26 -108.0(3) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C21 P2 C20 C19 108.1(3) . . . . ?
C21 P2 C20 C15 -69.8(3) . . . . ?
C21 P2 C27 C28 -177.2(3) . . . . ?
C21 P2 C27 C32 5.3(4) . . . . ?
C21 C22 C23 C24 -3.0(6) . . . . ?
C22 C21 C26 C25 -1.6(6) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
C26 C21 C22 C23 3.5(6) . . . . ?
C19 C20 C15 C16 1.3(5) . . . . ?
C19 C20 C15 C14 175.6(4) . . . . ?
C19 C18 C17 C16 2.0(6) . . . . ?
C18 C17 C16 C15 -4.0(6) . . . . ?
C17 C16 C15 C20 2.3(6) . . . . ?
C17 C16 C15 C14 -172.3(4) . . . . ?
C16 C15 C14 N1 90.1(4) . . . . ?
C15 C20 C19 C18 -3.2(6) . . . . ?
C15 C14 N1 P1 58.2(4) . . . . ?
C15 C14 N1 C1 -132.2(4) . . . . ?
C14 N1 C1 O1 8.3(6) . . . . ?
C14 N1 C1 C2 -172.2(3) . . . . ?
N1 P1 C8 C9 -18.6(4) . . . . ?
N1 P1 C8 C13 166.3(3) . . . . ?
N1 P1 C7 C2 1.8(3) . . . . ?
N1 P1 C7 C6 175.5(4) . . . . ?
N1 C1 C2 C3 -176.0(4) . . . . ?
N1 C1 C2 C7 3.4(5) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C1 C2 C7 P1 -3.3(4) . . . . ?
C1 C2 C7 C6 -177.7(3) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C2 C7 P1 176.1(3) . . . . ?
C3 C2 C7 C6 1.7(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 P1 -174.9(3) . . . . ?
C5 C6 C7 C2 -1.7(6) . . . . ?
C7 P1 C8 C9 77.1(4) . . . . ?
C7 P1 C8 C13 -98.1(3) . . . . ?
C7 P1 N1 C14 170.2(3) . . . . ?
C7 P1 N1 C1 0.2(3) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C9 C8 C13 C12 1.9(6) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C11 C12 C13 C8 -0.3(7) . . . . ?
C13 C8 C9 C10 -2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex_5
_database_code_depnum_ccdc_archive 'CCDC 2362620'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_msb_kcd_79_autored  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.95 eA-3  
RESPONSE: The data quality was poor. We tried several times to grow 
better crystals in several solvent combinations. But all the attempts to 
get better crystals failed. The residual density is near to the heavy metal 
and hence this should originate from the absorption correction or 
Fourier truncation error. 
;
_vrf_PLAT094_msb_kcd_79_autored  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.01 Report
RESPONSE: The data quality was poor. We tried several times to grow 
better crystals in several solvent combinations. But all the attempts to 
get better crystals failed. The residual density is near to the heavy metal 
and hence this should originate from the absorption correction or 
Fourier truncation error.
;
_vrf_PLAT342_msb_kcd_79_autored  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01095 Ang.  
RESPONSE: The data quality was poor. We tried several times to grow 
better crystals in several solvent combinations. But all the attempts to 
get better crystals failed. 
;
_vrf_PLAT971_msb_kcd_79_autored  
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From Pt1             2.44 eA-3  
RESPONSE: The data quality was poor. We tried several times to grow 
better crystals in several solvent combinations. But all the attempts to 
get better crystals failed. The residual density is near to the heavy metal 
and hence this should originate from the absorption correction or 
Fourier truncation error.
;
# end Validation Reply Form


_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl N O P2 Pt'
_chemical_formula_sum            'C38 H30 Cl N O P2 Pt'
_chemical_formula_weight         809.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2009(4)
_cell_length_b                   15.7343(6)
_cell_length_c                   16.8999(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.188(4)
_cell_angle_gamma                90
_cell_volume                     3244.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.1770
_cell_measurement_theta_min      1.7590
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63080
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31896
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -127.57  18.43   0.50    4.00    --  -22.85 -59.25 122.08  292
  2  φ     73.99 209.99   0.50    4.00  26.41 -22.85 -31.50    --   272
  3  ω   -127.57  18.43   0.50    4.00    --  -22.85 -59.25  20.08  292
  4  ω   -127.57  18.43   0.50    4.00    --  -22.85 -59.25 173.08  292
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4476
_reflns_number_total             5715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+1.2851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
1.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C25(H25), C4(H4), C6(H6), C5(H5), C13(H13), C15(H15), C34(H34),
 C19(H19), C22(H22), C28(H28), C16(H16), C38(H38), C24(H24), C7(H7), C36(H36),
 C32(H32), C12(H12), C10(H10), C29(H29), C23(H23), C35(H35), C30(H30), C11(H11),
  C37(H37), C17(H17), C31(H31), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.35649(2) 0.23487(2) 0.43592(2) 0.02994(11) Uani 1 1 d . . . . .
P1 P 0.35954(14) 0.30963(11) 0.54565(10) 0.0299(4) Uani 1 1 d . . . . .
Cl1 Cl 0.36494(15) 0.15422(12) 0.31850(10) 0.0437(4) Uani 1 1 d . . . . .
P2 P 0.16911(15) 0.25876(11) 0.40951(11) 0.0315(4) Uani 1 1 d . . . . .
O1 O 0.3458(5) 0.5490(3) 0.5737(3) 0.0551(15) Uani 1 1 d . . . . .
N1 N 0.3078(4) 0.4112(3) 0.5370(3) 0.0338(13) Uani 1 1 d . . . . .
C8 C 0.2867(6) 0.2581(4) 0.6264(4) 0.0316(16) Uani 1 1 d . . . . .
C27 C 0.1408(6) 0.3282(4) 0.3248(4) 0.0399(17) Uani 1 1 d . . . . .
C21 C 0.1106(6) 0.3868(4) 0.5185(4) 0.0361(16) Uani 1 1 d . . . . .
C3 C 0.4829(5) 0.3497(4) 0.5945(4) 0.0334(16) Uani 1 1 d . . . . .
C26 C 0.0861(5) 0.3048(5) 0.4892(4) 0.0365(16) Uani 1 1 d . . . . .
C14 C 0.5175(5) 0.1987(4) 0.4529(4) 0.0329(15) Uani 1 1 d . . . . .
C9 C 0.2299(6) 0.3030(5) 0.6835(4) 0.0405(17) Uani 1 1 d . . . . .
H9 H 0.226843 0.363195 0.680025 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0004(6) 0.2604(5) 0.5231(5) 0.0423(18) Uani 1 1 d . . . . .
H25 H -0.016406 0.204351 0.505654 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2104(6) 0.4346(4) 0.4907(4) 0.0374(17) Uani 1 1 d . . . . .
H20A H 0.223354 0.421971 0.434144 0.045 Uiso 1 1 calc R U . . .
H20B H 0.197194 0.496461 0.495870 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5715(6) 0.3050(5) 0.6247(4) 0.0367(16) Uani 1 1 d . . . . .
H4 H 0.576331 0.245097 0.618840 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0980(5) 0.1594(4) 0.3883(4) 0.0338(16) Uani 1 1 d . . . . .
C6 C 0.6468(6) 0.4390(5) 0.6711(4) 0.0459(19) Uani 1 1 d . . . . .
H6 H 0.703798 0.469094 0.697385 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6535(6) 0.3503(5) 0.6641(4) 0.0425(18) Uani 1 1 d . . . . .
H5 H 0.714208 0.320911 0.686336 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2899(6) 0.1707(5) 0.6309(4) 0.0456(19) Uani 1 1 d . . . . .
H13 H 0.325360 0.138733 0.590773 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3725(6) 0.4745(5) 0.5712(4) 0.0385(17) Uani 1 1 d . . . . .
C15 C 0.6050(6) 0.2549(4) 0.4445(4) 0.0372(17) Uani 1 1 d . . . . .
H15 H 0.590298 0.313448 0.435652 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4754(6) 0.4374(4) 0.6029(4) 0.0373(16) Uani 1 1 d . . . . .
C34 C 0.0072(6) 0.1548(5) 0.3373(4) 0.0413(18) Uani 1 1 d . . . . .
H34 H -0.017984 0.204100 0.310318 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5423(6) 0.1142(5) 0.4669(5) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.484820 0.074246 0.474165 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0448(6) 0.4211(5) 0.5771(4) 0.0474(19) Uani 1 1 d . . . . .
H22 H 0.059514 0.477151 0.595084 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0389(7) 0.3701(5) 0.3172(5) 0.056(2) Uani 1 1 d . . . . .
H28 H -0.016784 0.361624 0.355563 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7119(6) 0.2280(5) 0.4487(4) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.769696 0.268015 0.443141 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1341(6) 0.0856(5) 0.4254(5) 0.0478(19) Uani 1 1 d . . . . .
H38 H 0.196266 0.087970 0.459307 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0643(6) 0.2971(6) 0.5828(4) 0.0475(19) Uani 1 1 d . . . . .
H24 H -0.124112 0.266291 0.604339 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5582(6) 0.4836(5) 0.6403(4) 0.0449(18) Uani 1 1 d . . . . .
H7 H 0.554162 0.543724 0.644615 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0082(7) 0.0054(5) 0.3649(5) 0.053(2) Uani 1 1 d . . . . .
H36 H -0.044969 -0.047213 0.357292 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2205(7) 0.3417(5) 0.2685(4) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.289985 0.315052 0.274073 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2408(7) 0.1294(5) 0.6948(5) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.246602 0.069419 0.699852 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1782(8) 0.2631(6) 0.7447(5) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.138791 0.294999 0.782930 0.069 Uiso 1 1 calc R U . . .
C29 C 0.0206(9) 0.4236(5) 0.2532(5) 0.070(3) Uani 1 1 d . . . . .
H29 H -0.046706 0.453609 0.248563 0.083 Uiso 1 1 calc R U . . .
C23 C -0.0414(6) 0.3769(6) 0.6102(4) 0.053(2) Uani 1 1 d . . . . .
H23 H -0.083845 0.401412 0.651295 0.064 Uiso 1 1 calc R U . . .
C35 C -0.0456(6) 0.0770(5) 0.3266(4) 0.050(2) Uani 1 1 d . . . . .
H35 H -0.107679 0.073455 0.292668 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1003(10) 0.4331(5) 0.1967(5) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.086016 0.467618 0.151684 0.086 Uiso 1 1 calc R U . . .
C11 C 0.1841(7) 0.1753(7) 0.7502(5) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.148652 0.146837 0.792568 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0812(7) 0.0091(5) 0.4139(5) 0.058(2) Uani 1 1 d . . . . .
H37 H 0.106648 -0.040759 0.439825 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7361(7) 0.1434(6) 0.4609(5) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.810085 0.124667 0.462513 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2007(9) 0.3935(5) 0.2041(5) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.255747 0.401844 0.165187 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6523(7) 0.0870(6) 0.4705(6) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.668296 0.028778 0.479698 0.080 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
Pt1 P1 2.1963(16) . ?
Pt1 Cl1 2.3578(16) . ?
Pt1 P2 2.3581(18) . ?
Pt1 C14 2.064(7) . ?
P1 N1 1.724(5) . ?
P1 C8 1.822(7) . ?
P1 C3 1.826(6) . ?
P2 C27 1.832(7) . ?
P2 C26 1.836(7) . ?
P2 C33 1.823(7) . ?
O1 C1 1.217(8) . ?
N1 C20 1.467(8) . ?
N1 C1 1.396(8) . ?
C8 C9 1.384(10) . ?
C8 C13 1.377(9) . ?
C27 C28 1.413(10) . ?
C27 C32 1.380(10) . ?
C21 C26 1.414(10) . ?
C21 C20 1.508(9) . ?
C21 C22 1.386(10) . ?
C3 C4 1.386(9) . ?
C3 C2 1.391(9) . ?
C26 C25 1.391(10) . ?
C14 C15 1.394(10) . ?
C14 C19 1.384(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.401(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.395(9) . ?
C33 C34 1.403(9) . ?
C33 C38 1.390(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(10) . ?
C6 C7 1.388(10) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.397(10) . ?
C1 C2 1.482(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(11) . ?
C2 C7 1.396(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.410(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.366(11) . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.377(11) . ?
C36 C37 1.368(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(13) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.380(13) . ?
C11 H11 0.9500 . ?
C37 H37 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.363(11) . ?
C31 H31 0.9500 . ?
C18 H18 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
P1 Pt1 Cl1 176.52(6) . . ?
P1 Pt1 P2 95.05(6) . . ?
Cl1 Pt1 P2 88.37(6) . . ?
C14 Pt1 P1 90.97(18) . . ?
C14 Pt1 Cl1 85.66(18) . . ?
C14 Pt1 P2 172.68(19) . . ?
N1 P1 Pt1 114.79(19) . . ?
N1 P1 C8 107.3(3) . . ?
N1 P1 C3 91.1(3) . . ?
C8 P1 Pt1 112.8(2) . . ?
C8 P1 C3 102.6(3) . . ?
C3 P1 Pt1 125.3(2) . . ?
C27 P2 Pt1 115.0(3) . . ?
C27 P2 C26 103.6(3) . . ?
C26 P2 Pt1 117.5(2) . . ?
C33 P2 Pt1 111.2(2) . . ?
C33 P2 C27 105.6(3) . . ?
C33 P2 C26 102.6(3) . . ?
C20 N1 P1 125.0(4) . . ?
C1 N1 P1 114.8(4) . . ?
C1 N1 C20 119.9(5) . . ?
C9 C8 P1 122.8(5) . . ?
C13 C8 P1 118.2(6) . . ?
C13 C8 C9 119.1(7) . . ?
C28 C27 P2 120.9(6) . . ?
C32 C27 P2 120.0(6) . . ?
C32 C27 C28 119.1(7) . . ?
C26 C21 C20 121.1(6) . . ?
C22 C21 C26 118.9(7) . . ?
C22 C21 C20 119.9(6) . . ?
C4 C3 P1 129.3(5) . . ?
C4 C3 C2 121.1(6) . . ?
C2 C3 P1 109.5(5) . . ?
C21 C26 P2 120.0(5) . . ?
C25 C26 P2 121.7(5) . . ?
C25 C26 C21 118.2(6) . . ?
C15 C14 Pt1 122.7(5) . . ?
C19 C14 Pt1 119.7(5) . . ?
C19 C14 C15 117.4(7) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
N1 C20 C21 111.3(5) . . ?
N1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(7) . . ?
C5 C4 H4 120.8 . . ?
C34 C33 P2 122.7(5) . . ?
C38 C33 P2 118.5(5) . . ?
C38 C33 C34 118.8(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(7) . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C8 C13 H13 120.2 . . ?
C8 C13 C12 119.7(8) . . ?
C12 C13 H13 120.2 . . ?
O1 C1 N1 123.4(7) . . ?
O1 C1 C2 126.4(7) . . ?
N1 C1 C2 110.2(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(7) . . ?
C16 C15 H15 119.1 . . ?
C3 C2 C1 114.2(6) . . ?
C3 C2 C7 121.0(7) . . ?
C7 C2 C1 124.7(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(7) . . ?
C35 C34 H34 120.4 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.5(7) . . ?
C23 C22 H22 118.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(9) . . ?
C29 C28 H28 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.2(7) . . ?
C37 C38 H38 119.4 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C6 C7 C2 118.0(7) . . ?
C6 C7 H7 121.0 . . ?
C2 C7 H7 121.0 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.8(7) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(8) . . ?
C31 C32 H32 119.6 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(8) . . ?
C11 C10 H10 120.5 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(9) . . ?
C30 C29 H29 120.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(7) . . ?
C24 C23 H23 120.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.8 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(8) . . ?
C31 C30 H30 119.4 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(8) . . ?
C36 C37 H37 120.2 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17 120.5 . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.4(9) . . ?
C30 C31 H31 120.3 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(8) . . ?
C17 C18 H18 119.6 . . ?

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
Pt1 P1 N1 C20 40.3(6) . . . . ?
Pt1 P1 N1 C1 -133.2(4) . . . . ?
Pt1 P1 C8 C9 -146.4(5) . . . . ?
Pt1 P1 C8 C13 34.5(6) . . . . ?
Pt1 P1 C3 C4 -60.2(7) . . . . ?
Pt1 P1 C3 C2 123.4(4) . . . . ?
Pt1 P2 C27 C28 -159.2(5) . . . . ?
Pt1 P2 C27 C32 19.2(6) . . . . ?
Pt1 P2 C26 C21 62.5(6) . . . . ?
Pt1 P2 C26 C25 -116.4(6) . . . . ?
Pt1 P2 C33 C34 -149.4(5) . . . . ?
Pt1 P2 C33 C38 31.8(6) . . . . ?
Pt1 C14 C15 C16 -173.8(5) . . . . ?
Pt1 C14 C19 C18 173.4(6) . . . . ?
P1 N1 C20 C21 58.3(7) . . . . ?
P1 N1 C1 O1 -176.5(6) . . . . ?
P1 N1 C1 C2 3.5(7) . . . . ?
P1 C8 C9 C10 -178.3(6) . . . . ?
P1 C8 C13 C12 176.0(6) . . . . ?
P1 C3 C4 C5 -176.0(5) . . . . ?
P1 C3 C2 C1 0.1(7) . . . . ?
P1 C3 C2 C7 178.4(5) . . . . ?
P2 C27 C28 C29 178.7(6) . . . . ?
P2 C27 C32 C31 179.8(6) . . . . ?
P2 C26 C25 C24 -178.7(6) . . . . ?
P2 C33 C34 C35 -177.4(5) . . . . ?
P2 C33 C38 C37 177.7(6) . . . . ?
O1 C1 C2 C3 177.8(7) . . . . ?
O1 C1 C2 C7 -0.4(12) . . . . ?
N1 P1 C8 C9 -19.0(6) . . . . ?
N1 P1 C8 C13 161.8(5) . . . . ?
N1 P1 C3 C4 178.0(6) . . . . ?
N1 P1 C3 C2 1.6(5) . . . . ?
N1 C1 C2 C3 -2.3(8) . . . . ?
N1 C1 C2 C7 179.5(6) . . . . ?
C8 P1 N1 C20 -85.9(6) . . . . ?
C8 P1 N1 C1 100.6(5) . . . . ?
C8 P1 C3 C4 70.0(7) . . . . ?
C8 P1 C3 C2 -106.4(5) . . . . ?
C8 C9 C10 C11 0.9(12) . . . . ?
C8 C13 C12 C11 3.8(11) . . . . ?
C27 P2 C26 C21 -65.5(6) . . . . ?
C27 P2 C26 C25 115.6(6) . . . . ?
C27 P2 C33 C34 -24.0(7) . . . . ?
C27 P2 C33 C38 157.2(6) . . . . ?
C27 C28 C29 C30 2.2(12) . . . . ?
C27 C32 C31 C30 0.9(12) . . . . ?
C21 C26 C25 C24 2.4(11) . . . . ?
C21 C22 C23 C24 -1.7(12) . . . . ?
C3 P1 N1 C20 170.5(5) . . . . ?
C3 P1 N1 C1 -3.0(5) . . . . ?
C3 P1 C8 C9 76.2(6) . . . . ?
C3 P1 C8 C13 -103.0(6) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C3 C2 C7 C6 -2.0(11) . . . . ?
C26 P2 C27 C28 -29.7(7) . . . . ?
C26 P2 C27 C32 148.7(6) . . . . ?
C26 P2 C33 C34 84.2(6) . . . . ?
C26 P2 C33 C38 -94.6(6) . . . . ?
C26 C21 C20 N1 -85.6(7) . . . . ?
C26 C21 C22 C23 2.6(11) . . . . ?
C26 C25 C24 C23 -1.5(12) . . . . ?
C14 C15 C16 C17 0.5(12) . . . . ?
C14 C19 C18 C17 0.5(14) . . . . ?
C9 C8 C13 C12 -3.2(10) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C25 C24 C23 C22 1.1(12) . . . . ?
C20 N1 C1 O1 9.6(10) . . . . ?
C20 N1 C1 C2 -170.4(6) . . . . ?
C20 C21 C26 P2 -5.6(8) . . . . ?
C20 C21 C26 C25 173.3(6) . . . . ?
C20 C21 C22 C23 -173.6(6) . . . . ?
C4 C3 C2 C1 -176.6(6) . . . . ?
C4 C3 C2 C7 1.7(10) . . . . ?
C33 P2 C27 C28 77.8(6) . . . . ?
C33 P2 C27 C32 -103.8(6) . . . . ?
C33 P2 C26 C21 -175.3(5) . . . . ?
C33 P2 C26 C25 5.8(7) . . . . ?
C33 C34 C35 C36 -0.8(11) . . . . ?
C33 C38 C37 C36 0.2(13) . . . . ?
C5 C6 C7 C2 0.7(11) . . . . ?
C13 C8 C9 C10 0.8(11) . . . . ?
C13 C12 C11 C10 -2.1(12) . . . . ?
C1 N1 C20 C21 -128.5(6) . . . . ?
C1 C2 C7 C6 176.1(7) . . . . ?
C15 C14 C19 C18 -1.5(11) . . . . ?
C15 C16 C17 C18 -1.5(13) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C34 C33 C38 C37 -1.2(11) . . . . ?
C19 C14 C15 C16 1.0(11) . . . . ?
C22 C21 C26 P2 178.2(5) . . . . ?
C22 C21 C26 C25 -2.9(10) . . . . ?
C22 C21 C20 N1 90.5(7) . . . . ?
C28 C27 C32 C31 -1.8(11) . . . . ?
C28 C29 C30 C31 -3.2(13) . . . . ?
C16 C17 C18 C19 1.0(14) . . . . ?
C38 C33 C34 C35 1.4(10) . . . . ?
C7 C6 C5 C4 1.0(11) . . . . ?
C32 C27 C28 C29 0.3(11) . . . . ?
C29 C30 C31 C32 1.6(13) . . . . ?
C35 C36 C37 C38 0.4(13) . . . . ?
C37 C36 C35 C34 -0.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 2362618'
loop_
_audit_author_name
_audit_author_address
'Khilesh Chandra Dwivedi'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Cl N O P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C40 H34 Cl5 N O P2 Pd'
_chemical_formula_weight         890.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6618(7)
_cell_length_b                   12.8044(7)
_cell_length_c                   13.8971(7)
_cell_angle_alpha                77.550(2)
_cell_angle_beta                 76.927(2)
_cell_angle_gamma                60.683(2)
_cell_volume                     1898.98(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.8039.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            69406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5893
_reflns_number_total             6677
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+2.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C6(H6), C5(H5), C4(H4), C3(H3),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51594(2) 0.26829(2) 0.27708(2) 0.01681(6) Uani 1 1 d . . . . .
P2 P 0.70078(6) 0.26603(6) 0.19867(5) 0.01745(14) Uani 1 1 d . . . . .
P1 P 0.33612(6) 0.26154(6) 0.33368(5) 0.01698(14) Uani 1 1 d . . . . .
Cl1 Cl 0.54826(6) 0.28904(6) 0.42833(5) 0.02666(15) Uani 1 1 d . . . . .
Cl3 Cl -0.13435(10) 0.36350(11) 0.48977(10) 0.0774(3) Uani 1 1 d . . . . .
Cl2 Cl -0.32320(10) 0.35452(9) 0.64824(7) 0.0601(3) Uani 1 1 d . . . . .
O1 O 0.46656(17) 0.15527(17) 0.03589(13) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.48365(18) 0.25179(19) 0.14689(15) 0.0182(4) Uani 1 1 d . . . . .
C26 C 0.7403(2) 0.2272(2) 0.07227(18) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.6456(2) 0.2656(2) 0.01598(18) 0.0196(5) Uani 1 1 d . . . . .
C22 C 0.6761(3) 0.2403(2) -0.08171(19) 0.0249(6) Uani 1 1 d . . . . .
H22 H 0.612755 0.266875 -0.120761 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7970(3) 0.1769(3) -0.1235(2) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.816111 0.160330 -0.190507 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8900(3) 0.1377(2) -0.0668(2) 0.0265(6) Uani 1 1 d . . . . .
H24 H 0.972924 0.093418 -0.094719 0.032 Uiso 1 1 calc R U . . .
C25 C 0.8618(2) 0.1633(2) 0.03018(19) 0.0228(6) Uani 1 1 d . . . . .
H25 H 0.925726 0.137162 0.068478 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5124(2) 0.3288(2) 0.06075(19) 0.0205(5) Uani 1 1 d . . . . .
H20A H 0.494552 0.405299 0.082329 0.025 Uiso 1 1 calc R U . . .
H20B H 0.459882 0.348584 0.009705 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4616(2) 0.1685(2) 0.12347(19) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.4268(2) 0.0872(2) 0.20606(19) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.3658(2) 0.1187(2) 0.30156(18) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.3303(2) 0.0400(2) 0.36930(19) 0.0221(6) Uani 1 1 d . . . . .
H6 H 0.288469 0.062024 0.433412 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3553(3) -0.0700(2) 0.3444(2) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.332061 -0.123682 0.391340 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4144(2) -0.1003(2) 0.2505(2) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.431390 -0.175171 0.232835 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4492(2) -0.0232(2) 0.1820(2) 0.0226(6) Uani 1 1 d . . . . .
H3 H 0.488918 -0.045388 0.117510 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2761(2) 0.2616(2) 0.46480(18) 0.0189(5) Uani 1 1 d . . . . .
C15 C 0.1564(3) 0.3412(2) 0.4991(2) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.103191 0.397165 0.453001 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1146(3) 0.3391(3) 0.6001(2) 0.0337(7) Uani 1 1 d . . . . .
H16 H 0.032888 0.393948 0.623300 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1916(3) 0.2573(3) 0.6674(2) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.162562 0.256035 0.736714 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3108(3) 0.1774(2) 0.6342(2) 0.0263(6) Uani 1 1 d . . . . .
H18 H 0.363018 0.120693 0.680703 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3538(2) 0.1800(2) 0.53355(19) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.436202 0.126297 0.510928 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2122(2) 0.3754(2) 0.26702(17) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.1189(3) 0.3546(3) 0.2536(2) 0.0290(6) Uani 1 1 d . . . . .
H9 H 0.117869 0.280529 0.281829 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0269(3) 0.4417(3) 0.1991(2) 0.0353(7) Uani 1 1 d . . . . .
H10 H -0.036812 0.427079 0.190325 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0281(3) 0.5487(3) 0.1580(2) 0.0292(6) Uani 1 1 d . . . . .
H11 H -0.033880 0.607350 0.119686 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1188(3) 0.5715(2) 0.1720(2) 0.0305(7) Uani 1 1 d . . . . .
H12 H 0.118297 0.646405 0.144484 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2108(3) 0.4854(2) 0.2262(2) 0.0253(6) Uani 1 1 d . . . . .
H13 H 0.273245 0.501478 0.235648 0.030 Uiso 1 1 calc R U . . .
C33 C 0.7032(2) 0.4103(2) 0.18285(19) 0.0202(5) Uani 1 1 d . . . . .
C34 C 0.6532(3) 0.4796(3) 0.2612(2) 0.0288(6) Uani 1 1 d . . . . .
H34 H 0.618376 0.451462 0.322508 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6537(3) 0.5892(3) 0.2509(2) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.621861 0.634538 0.305697 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7002(3) 0.6330(2) 0.1613(2) 0.0305(7) Uani 1 1 d . . . . .
H36 H 0.698484 0.709297 0.153953 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7491(3) 0.5659(3) 0.0826(2) 0.0296(6) Uani 1 1 d . . . . .
H37 H 0.781357 0.595980 0.020896 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7514(2) 0.4547(2) 0.0930(2) 0.0256(6) Uani 1 1 d . . . . .
H38 H 0.785988 0.408504 0.038584 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8281(2) 0.1549(2) 0.26405(18) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.8362(3) 0.0412(3) 0.2956(2) 0.0373(7) Uani 1 1 d . . . . .
H28 H 0.776897 0.023410 0.281900 0.045 Uiso 1 1 calc R U . . .
C29 C 0.9297(3) -0.0462(3) 0.3469(2) 0.0407(8) Uani 1 1 d . . . . .
H29 H 0.935262 -0.124321 0.366865 0.049 Uiso 1 1 calc R U . . .
C30 C 1.0148(3) -0.0216(3) 0.3693(2) 0.0368(7) Uani 1 1 d . . . . .
H30 H 1.079556 -0.082209 0.404042 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0050(3) 0.0915(3) 0.3409(3) 0.0591(11) Uani 1 1 d . . . . .
H31 H 1.062433 0.109826 0.357273 0.071 Uiso 1 1 calc R U . . .
C32 C 0.9117(3) 0.1801(3) 0.2883(3) 0.0452(9) Uani 1 1 d . . . . .
H32 H 0.905949 0.258306 0.269012 0.054 Uiso 1 1 calc R U . . .
C39 C -0.2908(3) 0.4105(3) 0.5246(3) 0.0465(8) Uani 1 1 d . . . . .
H39A H -0.319737 0.382124 0.480079 0.056 Uiso 1 1 calc R U . . .
H39B H -0.335376 0.499807 0.516844 0.056 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
Pd1 P2 2.3365(7) . ?
Pd1 P1 2.2723(7) . ?
Pd1 Cl1 2.3222(6) . ?
Pd1 N1 2.017(2) . ?
P2 C26 1.822(3) . ?
P2 C33 1.827(3) . ?
P2 C27 1.818(3) . ?
P1 C7 1.814(3) . ?
P1 C14 1.809(3) . ?
P1 C8 1.812(2) . ?
Cl3 C39 1.744(4) . ?
Cl2 C39 1.753(3) . ?
O1 C1 1.248(3) . ?
N1 C20 1.477(3) . ?
N1 C1 1.343(3) . ?
C26 C21 1.405(4) . ?
C26 C25 1.395(4) . ?
C21 C22 1.388(4) . ?
C21 C20 1.514(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 C2 1.517(4) . ?
C2 C7 1.408(4) . ?
C2 C3 1.399(4) . ?
C7 C6 1.395(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C14 C15 1.390(4) . ?
C14 C19 1.400(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C8 C9 1.389(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C33 C34 1.390(4) . ?
C33 C38 1.395(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(4) . ?
C38 H38 0.9500 . ?
C27 C28 1.386(4) . ?
C27 C32 1.371(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C32 H32 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 171.96(2) . . ?
P1 Pd1 Cl1 96.73(2) . . ?
Cl1 Pd1 P2 91.11(2) . . ?
N1 Pd1 P2 90.15(6) . . ?
N1 Pd1 P1 82.03(6) . . ?
N1 Pd1 Cl1 178.66(6) . . ?
C26 P2 Pd1 112.03(8) . . ?
C26 P2 C33 103.65(11) . . ?
C33 P2 Pd1 115.19(9) . . ?
C27 P2 Pd1 111.86(9) . . ?
C27 P2 C26 106.11(12) . . ?
C27 P2 C33 107.30(12) . . ?
C7 P1 Pd1 103.61(8) . . ?
C14 P1 Pd1 120.51(9) . . ?
C14 P1 C7 106.06(11) . . ?
C14 P1 C8 106.89(11) . . ?
C8 P1 Pd1 113.21(8) . . ?
C8 P1 C7 105.26(11) . . ?
C20 N1 Pd1 113.86(16) . . ?
C1 N1 Pd1 130.13(17) . . ?
C1 N1 C20 114.8(2) . . ?
C21 C26 P2 118.67(19) . . ?
C25 C26 P2 121.4(2) . . ?
C25 C26 C21 119.9(2) . . ?
C26 C21 C20 121.5(2) . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
N1 C20 C21 110.9(2) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
O1 C1 N1 123.0(2) . . ?
O1 C1 C2 117.5(2) . . ?
N1 C1 C2 119.5(2) . . ?
C7 C2 C1 124.8(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C7 118.3(2) . . ?
C2 C7 P1 118.71(19) . . ?
C6 C7 P1 121.49(19) . . ?
C6 C7 C2 119.8(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C15 C14 P1 122.07(19) . . ?
C15 C14 C19 119.3(2) . . ?
C19 C14 P1 118.6(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C9 C8 P1 121.3(2) . . ?
C9 C8 C13 118.8(2) . . ?
C13 C8 P1 119.8(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C34 C33 P2 119.6(2) . . ?
C34 C33 C38 118.6(2) . . ?
C38 C33 P2 121.8(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C28 C27 P2 117.8(2) . . ?
C32 C27 P2 123.3(2) . . ?
C32 C27 C28 118.7(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
Cl3 C39 Cl2 111.52(19) . . ?
Cl3 C39 H39A 109.3 . . ?
Cl3 C39 H39B 109.3 . . ?
Cl2 C39 H39A 109.3 . . ?
Cl2 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C26 C21 34.2(2) . . . . ?
Pd1 P2 C26 C25 -147.44(18) . . . . ?
Pd1 P2 C33 C34 44.2(2) . . . . ?
Pd1 P2 C33 C38 -134.23(19) . . . . ?
Pd1 P2 C27 C28 44.9(3) . . . . ?
Pd1 P2 C27 C32 -131.3(3) . . . . ?
Pd1 P1 C7 C2 -44.9(2) . . . . ?
Pd1 P1 C7 C6 134.76(19) . . . . ?
Pd1 P1 C14 C15 129.4(2) . . . . ?
Pd1 P1 C14 C19 -49.6(2) . . . . ?
Pd1 P1 C8 C9 148.4(2) . . . . ?
Pd1 P1 C8 C13 -30.3(2) . . . . ?
Pd1 N1 C20 C21 87.0(2) . . . . ?
Pd1 N1 C1 O1 -165.63(18) . . . . ?
Pd1 N1 C1 C2 15.5(3) . . . . ?
P2 C26 C21 C22 177.36(19) . . . . ?
P2 C26 C21 C20 -5.2(3) . . . . ?
P2 C26 C25 C24 -178.12(19) . . . . ?
P2 C33 C34 C35 -179.8(2) . . . . ?
P2 C33 C38 C37 178.4(2) . . . . ?
P2 C27 C28 C29 -179.0(3) . . . . ?
P2 C27 C32 C31 178.2(3) . . . . ?
P1 C7 C6 C5 -179.0(2) . . . . ?
P1 C14 C15 C16 -179.3(2) . . . . ?
P1 C14 C19 C18 -179.8(2) . . . . ?
P1 C8 C9 C10 -177.7(2) . . . . ?
P1 C8 C13 C12 177.7(2) . . . . ?
O1 C1 C2 C7 -150.6(2) . . . . ?
O1 C1 C2 C3 24.3(3) . . . . ?
N1 C1 C2 C7 28.3(4) . . . . ?
N1 C1 C2 C3 -156.7(2) . . . . ?
C26 P2 C33 C34 166.9(2) . . . . ?
C26 P2 C33 C38 -11.5(2) . . . . ?
C26 P2 C27 C28 -77.5(3) . . . . ?
C26 P2 C27 C32 106.2(3) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
C26 C21 C20 N1 -59.1(3) . . . . ?
C21 C26 C25 C24 0.2(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C20 N1 118.3(2) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C25 C26 C21 C22 -1.0(4) . . . . ?
C25 C26 C21 C20 176.4(2) . . . . ?
C20 N1 C1 O1 1.0(3) . . . . ?
C20 N1 C1 C2 -177.9(2) . . . . ?
C20 C21 C22 C23 -176.6(2) . . . . ?
C1 N1 C20 C21 -81.8(3) . . . . ?
C1 C2 C7 P1 -5.1(3) . . . . ?
C1 C2 C7 C6 175.3(2) . . . . ?
C1 C2 C3 C4 -176.4(2) . . . . ?
C2 C7 C6 C5 0.7(4) . . . . ?
C7 P1 C14 C15 -113.6(2) . . . . ?
C7 P1 C14 C19 67.4(2) . . . . ?
C7 P1 C8 C9 35.9(2) . . . . ?
C7 P1 C8 C13 -142.7(2) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C7 C6 C5 C4 -1.0(4) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C3 C2 C7 P1 -179.97(18) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C14 P1 C7 C2 -172.69(19) . . . . ?
C14 P1 C7 C6 6.9(2) . . . . ?
C14 P1 C8 C9 -76.6(2) . . . . ?
C14 P1 C8 C13 104.8(2) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C14 C19 C18 1.2(4) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C14 -1.4(4) . . . . ?
C19 C14 C15 C16 -0.3(4) . . . . ?
C8 P1 C7 C2 74.2(2) . . . . ?
C8 P1 C7 C6 -106.1(2) . . . . ?
C8 P1 C14 C15 -1.7(3) . . . . ?
C8 P1 C14 C19 179.3(2) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 C12 -1.0(4) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
C33 P2 C26 C21 -90.6(2) . . . . ?
C33 P2 C26 C25 87.8(2) . . . . ?
C33 P2 C27 C28 172.2(2) . . . . ?
C33 P2 C27 C32 -4.1(3) . . . . ?
C33 C34 C35 C36 2.2(4) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C33 0.6(4) . . . . ?
C38 C33 C34 C35 -1.3(4) . . . . ?
C27 P2 C26 C21 156.54(19) . . . . ?
C27 P2 C26 C25 -25.1(2) . . . . ?
C27 P2 C33 C34 -81.1(2) . . . . ?
C27 P2 C33 C38 100.5(2) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C27 C32 C31 2.0(5) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C30 C31 C32 C27 0.0(6) . . . . ?
C32 C27 C28 C29 -2.6(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 190Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.184 0.132 0.003 95.1 37.8 '1 CH2Cl2'
2 -0.184 0.868 0.997 95.1 37.5 '1 CH2Cl2'

