# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yws390a
_database_code_depnum_ccdc_archive 'CCDC 2351193'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H38 Cl N4 P2 Pd, Cl, 3(C H2 Cl2)'
_chemical_formula_sum            'C30 H44 Cl8 N4 P2 Pd'
_chemical_formula_weight         912.63
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8385(6)
_cell_length_b                   16.4216(8)
_cell_length_c                   20.4206(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3969.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1337 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.7037. 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    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6833
_reflns_number_total             6945
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Flack x determined using 2906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.120
_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)+(0.0309P)²+24.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C30 \\sim Cl7A-C30A \\sim Cl8-C30 \\sim Cl8A-C30A
 with sigma of 0.02
 C21-C19 \\sim C21A-C19A \\sim C20-C19 \\sim C20A-C19A \\sim C18A-C16A \\sim
C18-C16 \\sim C17A-C16A ~
 C17-C16
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A \\sim C18-C17 \\sim C18A-C17A
 with sigma of 0.02
 P2-C16 \\sim P2-C16A \\sim P2-C19A \\sim P2-C19
 with sigma of 0.01
 P1-C22 \\sim P1-C22A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 C22-C24 \\sim C22A-C24A
 with sigma of 0.02
 P1-C23 \\sim P1-C23A
 with sigma of 0.04
 P1-C24 \\sim P1-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 P1-C25 \\sim P1-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C25-C27 \\sim C25A-C27A
 with sigma of 0.02
 P1-C26 \\sim P1-C26A
 with sigma of 0.04
 P1-C27 \\sim P1-C27A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim C30 \\sim Cl7A \\sim Cl8A \\sim C30A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C20 \\sim C21 \\sim C19A \\sim C20A \\sim C21A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C16 \\sim C17 \\sim C18 \\sim C16A \\sim C18A \\sim C17A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C22 \\sim C23 \\sim C24 \\sim C22A \\sim C24A \\sim C23A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C25 \\sim C26 \\sim C27 \\sim C25A \\sim C26A \\sim C27A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) = Uanis(C19A)
Uanis(C24A) = Uanis(C23)
Uanis(C27) = Uanis(C27A)
Uanis(C26A) = Uanis(C26)
4. Rigid body (RIGU) restrains
 Cl7, Cl8, C30, Cl7A, Cl8A, C30A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C20, C21, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16A, C16, C18, C18A, C17A, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C22, C23, C24, C22A, C24A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26, C27, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(Cl7A)=Sof(Cl8A)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(Cl7)=Sof(Cl8)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(1)
6.a Riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C16A(H16A), C22(H22), C22A(H22A), C25(H25), C25A(H25A), C19(H19),
 C19A(H19A)
6.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C30A(H30C,H30D)
6.d Me refined with riding coordinates:
 C27A(H27D,H27E,H27F)
6.e Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C4(H4A), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
  C14(H14)
6.f Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C17A(H17D,H17E,H17F), C18A(H18D,
 H18E,H18F), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C26A(H26D,H26E,H26F),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,
 H21F)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd1 Pd 0.45581(6) 0.32718(4) 0.35868(3) 0.01912(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3580(2) 0.35312(15) 0.45777(11) 0.0298(5) Uani 1 1 d . . . . .
P1 P 0.3344(2) 0.39936(15) 0.29503(11) 0.0220(5) Uani 1 1 d D . . . .
P2 P 0.6032(2) 0.25707(13) 0.40326(10) 0.0191(5) Uani 1 1 d D . . . .
N1 N 0.6794(6) 0.2351(4) 0.3339(3) 0.0205(16) Uani 1 1 d . . . . .
N2 N 0.7088(6) 0.2343(5) 0.2283(3) 0.0217(16) Uani 1 1 d . . . . .
H2 H 0.699829 0.242465 0.186025 0.026 Uiso 1 1 calc R . . . .
N3 N 0.3830(7) 0.3752(5) 0.2178(4) 0.0232(17) Uani 1 1 d . . . . .
N4 N 0.5119(6) 0.3253(5) 0.1512(3) 0.0224(15) Uani 1 1 d . . . . .
H4 H 0.571050 0.298587 0.136241 0.027 Uiso 1 1 calc R . . . .
C1 C 0.5331(8) 0.3024(5) 0.2723(4) 0.0176(17) Uani 1 1 d . . . . .
C2 C 0.6346(7) 0.2603(5) 0.2745(4) 0.0188(18) Uani 1 1 d . . . . .
C3 C 0.7822(8) 0.1935(5) 0.3234(4) 0.0211(19) Uani 1 1 d . . . . .
C4 C 0.8582(8) 0.1560(5) 0.3646(4) 0.0245(19) Uani 1 1 d . . . . .
H4A H 0.847235 0.155167 0.410708 0.029 Uiso 1 1 calc R . . . .
C5 C 0.9512(9) 0.1198(5) 0.3360(5) 0.027(2) Uani 1 1 d . . . . .
H5 H 1.005043 0.093479 0.363186 0.032 Uiso 1 1 calc R . . . .
C6 C 0.9688(8) 0.1207(6) 0.2680(5) 0.027(2) Uani 1 1 d . . . . .
H6 H 1.033749 0.094897 0.250114 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8924(8) 0.1588(5) 0.2266(4) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.904382 0.160479 0.180592 0.029 Uiso 1 1 calc R . . . .
C8 C 0.7985(8) 0.1942(5) 0.2546(4) 0.0219(19) Uani 1 1 d . . . . .
C9 C 0.4827(7) 0.3303(5) 0.2158(4) 0.0188(17) Uani 1 1 d . . . . .
C10 C 0.3540(8) 0.4006(5) 0.1539(4) 0.0219(19) Uani 1 1 d . . . . .
C11 C 0.2680(9) 0.4483(6) 0.1291(5) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.212659 0.471665 0.157024 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2652(10) 0.4609(6) 0.0621(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.207211 0.493582 0.043578 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3470(10) 0.4260(7) 0.0215(5) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.343547 0.435108 -0.024449 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4309(9) 0.3796(6) 0.0463(5) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.485521 0.355519 0.018248 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4359(8) 0.3679(5) 0.1121(5) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.5743(18) 0.1539(7) 0.4350(8) 0.027(3) Uani 0.577(8) 1 d D U P A 1
H16 H 0.646620 0.131604 0.452861 0.032 Uiso 0.577(8) 1 calc R . P A 1
C17 C 0.5363(16) 0.0983(9) 0.3800(8) 0.026(3) Uani 0.577(8) 1 d D U P A 1
H17A H 0.468465 0.120982 0.359421 0.038 Uiso 0.577(8) 1 calc GR . P A 1
H17B H 0.519153 0.044269 0.397793 0.038 Uiso 0.577(8) 1 calc GR . P A 1
H17C H 0.596600 0.093776 0.347387 0.038 Uiso 0.577(8) 1 calc GR . P A 1
C18 C 0.4879(15) 0.1535(11) 0.4899(8) 0.033(3) Uani 0.577(8) 1 d D U P A 1
H18A H 0.509130 0.193978 0.522921 0.050 Uiso 0.577(8) 1 calc GR . P A 1
H18B H 0.485563 0.099362 0.510050 0.050 Uiso 0.577(8) 1 calc GR . P A 1
H18C H 0.413285 0.166881 0.472133 0.050 Uiso 0.577(8) 1 calc GR . P A 1
C16A C 0.584(2) 0.1596(10) 0.4464(10) 0.028(3) Uani 0.423(8) 1 d D U P A 2
H16A H 0.655915 0.127394 0.445067 0.034 Uiso 0.423(8) 1 calc R . P A 2
C17A C 0.495(2) 0.1175(15) 0.4072(12) 0.034(4) Uani 0.423(8) 1 d D U P A 2
H17D H 0.420892 0.141663 0.417079 0.051 Uiso 0.423(8) 1 calc GR . P A 2
H17E H 0.493448 0.059454 0.418410 0.051 Uiso 0.423(8) 1 calc GR . P A 2
H17F H 0.510879 0.123758 0.360398 0.051 Uiso 0.423(8) 1 calc GR . P A 2
C18A C 0.547(2) 0.1718(16) 0.5170(10) 0.036(4) Uani 0.423(8) 1 d D U P A 2
H18D H 0.613375 0.178152 0.545053 0.054 Uiso 0.423(8) 1 calc GR . P A 2
H18E H 0.503056 0.124438 0.531432 0.054 Uiso 0.423(8) 1 calc GR . P A 2
H18F H 0.499779 0.220821 0.520007 0.054 Uiso 0.423(8) 1 calc GR . P A 2
C22 C 0.1810(15) 0.3773(17) 0.2876(12) 0.044(5) Uani 0.577(8) 1 d D U P A 1
H22 H 0.151170 0.405709 0.247879 0.052 Uiso 0.577(8) 1 calc R . P A 1
C23 C 0.167(2) 0.2872(16) 0.2786(12) 0.057(5) Uani 0.577(8) 1 d D U P A 1
H23A H 0.210816 0.269573 0.240364 0.085 Uiso 0.577(8) 1 d R . P A 1
H23B H 0.087266 0.274023 0.271904 0.085 Uiso 0.577(8) 1 d R . P A 1
H23C H 0.194996 0.259163 0.317714 0.085 Uiso 0.577(8) 1 d R . P A 1
C24 C 0.1219(16) 0.4126(17) 0.3489(10) 0.057(5) Uani 0.577(8) 1 d D U P A 1
H24A H 0.133361 0.377124 0.386877 0.086 Uiso 0.577(8) 1 d R . P A 1
H24B H 0.040761 0.418264 0.340347 0.086 Uiso 0.577(8) 1 d R . P A 1
H24C H 0.154461 0.466324 0.357777 0.086 Uiso 0.577(8) 1 d R . P A 1
C22A C 0.1915(19) 0.357(2) 0.3065(17) 0.048(6) Uani 0.423(8) 1 d D U P A 2
H22A H 0.173834 0.366687 0.353725 0.057 Uiso 0.423(8) 1 calc R . P A 2
C23A C 0.096(2) 0.395(2) 0.2702(15) 0.056(6) Uani 0.423(8) 1 d D U P A 2
H23D H 0.087976 0.451082 0.286267 0.084 Uiso 0.423(8) 1 d R . P A 2
H23E H 0.026456 0.364762 0.279017 0.084 Uiso 0.423(8) 1 d R . P A 2
H23F H 0.110496 0.395952 0.222967 0.084 Uiso 0.423(8) 1 d R . P A 2
C24A C 0.195(3) 0.2635(18) 0.3003(18) 0.057(5) Uani 0.423(8) 1 d D U P A 2
H24D H 0.260067 0.247724 0.273122 0.085 Uiso 0.423(8) 1 d R . P A 2
H24E H 0.125527 0.243684 0.280132 0.085 Uiso 0.423(8) 1 d R . P A 2
H24F H 0.203567 0.239674 0.344032 0.085 Uiso 0.423(8) 1 d R . P A 2
C25 C 0.357(2) 0.5099(10) 0.2980(13) 0.035(4) Uani 0.577(8) 1 d D U P A 1
H25 H 0.300328 0.536732 0.268551 0.042 Uiso 0.577(8) 1 calc R . P A 1
C26 C 0.341(2) 0.5424(12) 0.3676(10) 0.046(4) Uani 0.577(8) 1 d D U P A 1
H26A H 0.264210 0.564728 0.372175 0.069 Uiso 0.577(8) 1 calc GR . P A 1
H26B H 0.396134 0.585415 0.376120 0.069 Uiso 0.577(8) 1 calc GR . P A 1
H26C H 0.351192 0.498054 0.399083 0.069 Uiso 0.577(8) 1 calc GR . P A 1
C27 C 0.472(2) 0.5314(13) 0.2753(10) 0.040(4) Uani 0.577(8) 1 d D U P A 1
H27A H 0.527780 0.511777 0.307168 0.061 Uiso 0.577(8) 1 calc GR . P A 1
H27B H 0.478464 0.590635 0.271074 0.061 Uiso 0.577(8) 1 calc GR . P A 1
H27C H 0.486420 0.505852 0.232710 0.061 Uiso 0.577(8) 1 calc GR . P A 1
C25A C 0.334(3) 0.5103(12) 0.3001(17) 0.035(5) Uani 0.423(8) 1 d D U P A 2
H25A H 0.293197 0.532923 0.261438 0.042 Uiso 0.423(8) 1 calc R . P A 2
C26A C 0.273(3) 0.5359(17) 0.3627(15) 0.046(4) Uani 0.423(8) 1 d D U P A 2
H26D H 0.194513 0.516781 0.361005 0.069 Uiso 0.423(8) 1 calc GR . P A 2
H26E H 0.273934 0.595355 0.366405 0.069 Uiso 0.423(8) 1 calc GR . P A 2
H26F H 0.310869 0.511873 0.400702 0.069 Uiso 0.423(8) 1 calc GR . P A 2
C27A C 0.452(3) 0.5397(18) 0.2992(15) 0.040(4) Uani 0.423(8) 1 d D U P A 2
H27D H 0.488227 0.522230 0.258563 0.061 Uiso 0.423(8) 1 calc R . P A 2
H27E H 0.451999 0.599300 0.301683 0.061 Uiso 0.423(8) 1 calc R . P A 2
H27F H 0.492499 0.517208 0.336788 0.061 Uiso 0.423(8) 1 calc R . P A 2
C19 C 0.6996(18) 0.3141(13) 0.4569(9) 0.030(3) Uani 0.577(8) 1 d D U P A 1
H19 H 0.773457 0.284891 0.460228 0.036 Uiso 0.577(8) 1 calc R . P A 1
C20 C 0.6490(19) 0.3250(14) 0.5245(8) 0.033(4) Uani 0.577(8) 1 d D U P A 1
H20A H 0.573335 0.348660 0.520526 0.050 Uiso 0.577(8) 1 calc GR . P A 1
H20B H 0.697113 0.361324 0.550336 0.050 Uiso 0.577(8) 1 calc GR . P A 1
H20C H 0.643847 0.271902 0.546225 0.050 Uiso 0.577(8) 1 calc GR . P A 1
C21 C 0.716(2) 0.3948(11) 0.4231(10) 0.039(4) Uani 0.577(8) 1 d D U P A 1
H21A H 0.745909 0.385693 0.378946 0.059 Uiso 0.577(8) 1 calc GR . P A 1
H21B H 0.769701 0.427937 0.448209 0.059 Uiso 0.577(8) 1 calc GR . P A 1
H21C H 0.643575 0.423319 0.420256 0.059 Uiso 0.577(8) 1 calc GR . P A 1
C19A C 0.707(2) 0.3187(18) 0.4483(12) 0.030(3) Uani 0.423(8) 1 d D U P A 2
H19A H 0.764537 0.279453 0.465554 0.036 Uiso 0.423(8) 1 calc R . P A 2
C20A C 0.658(3) 0.361(2) 0.5076(14) 0.043(6) Uani 0.423(8) 1 d D U P A 2
H20D H 0.636714 0.320749 0.540529 0.065 Uiso 0.423(8) 1 calc GR . P A 2
H20E H 0.591464 0.392608 0.494548 0.065 Uiso 0.423(8) 1 calc GR . P A 2
H20F H 0.714918 0.398203 0.526156 0.065 Uiso 0.423(8) 1 calc GR . P A 2
C21A C 0.771(3) 0.3776(16) 0.4052(14) 0.042(6) Uani 0.423(8) 1 d D U P A 2
H21D H 0.775776 0.355672 0.360671 0.064 Uiso 0.423(8) 1 calc GR . P A 2
H21E H 0.847426 0.385407 0.422674 0.064 Uiso 0.423(8) 1 calc GR . P A 2
H21F H 0.731480 0.430024 0.404341 0.064 Uiso 0.423(8) 1 calc GR . P A 2
Cl2 Cl 0.7173(2) 0.25799(15) 0.07611(10) 0.0281(5) Uani 1 1 d . . . . .
Cl3 Cl 0.9018(3) 0.5750(2) 0.39411(17) 0.0575(9) Uani 1 1 d . . . . .
Cl4 Cl 0.6889(4) 0.6571(3) 0.3679(2) 0.0875(13) Uani 1 1 d . . . . .
C28 C 0.7838(12) 0.6254(9) 0.4280(7) 0.054(3) Uani 1 1 d . . . . .
H28A H 0.744762 0.588220 0.458732 0.065 Uiso 1 1 calc R . . . .
H28B H 0.809947 0.673358 0.453168 0.065 Uiso 1 1 calc R . . . .
Cl5 Cl 0.5310(4) 0.5617(2) 0.5182(3) 0.0801(13) Uani 1 1 d . . . . .
Cl6 Cl 0.4589(4) 0.6970(2) 0.60199(19) 0.0645(9) Uani 1 1 d . . . . .
C29 C 0.5074(11) 0.6673(8) 0.5239(7) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.450990 0.683612 0.490608 0.069 Uiso 1 1 calc R . . . .
H29B H 0.578687 0.696427 0.514136 0.069 Uiso 1 1 calc R . . . .
Cl7 Cl 0.6291(7) 0.5869(4) 0.7480(3) 0.0583(18) Uani 0.577(8) 1 d D U P A 1
Cl8 Cl 0.7525(7) 0.4699(6) 0.6691(5) 0.095(3) Uani 0.577(8) 1 d D U P A 1
C30 C 0.696(3) 0.5693(17) 0.6716(14) 0.085(6) Uani 0.577(8) 1 d D U P A 1
H30A H 0.641166 0.576301 0.635681 0.102 Uiso 0.577(8) 1 calc R . P A 1
H30B H 0.757885 0.609401 0.665300 0.102 Uiso 0.577(8) 1 calc R . P A 1
Cl7A Cl 0.7070(12) 0.5590(7) 0.7441(6) 0.082(3) Uani 0.423(8) 1 d D U P A 2
Cl8A Cl 0.7875(9) 0.5094(6) 0.6190(8) 0.090(4) Uani 0.423(8) 1 d D U P A 2
C30A C 0.673(4) 0.560(3) 0.6592(10) 0.077(6) Uani 0.423(8) 1 d D U P A 2
H30C H 0.665503 0.616440 0.643099 0.093 Uiso 0.423(8) 1 calc R . P A 2
H30D H 0.601188 0.530702 0.651179 0.093 Uiso 0.423(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.370(2) . ?
Pd1 P1 2.271(2) . ?
Pd1 P2 2.280(2) . ?
Pd1 C1 2.028(8) . ?
P1 N3 1.725(8) . ?
P1 C22 1.858(17) . ?
P1 C22A 1.85(2) . ?
P1 C25 1.835(16) . ?
P1 C25A 1.82(2) . ?
P2 N1 1.717(7) . ?
P2 C16 1.846(10) . ?
P2 C16A 1.841(11) . ?
P2 C19 1.838(10) . ?
P2 C19A 1.840(11) . ?
N1 C2 1.388(11) . ?
N1 C3 1.412(11) . ?
N2 H2 0.8800 . ?
N2 C2 1.358(11) . ?
N2 C8 1.360(12) . ?
N3 C9 1.393(11) . ?
N3 C10 1.411(11) . ?
N4 H4 0.8800 . ?
N4 C9 1.368(10) . ?
N4 C15 1.392(12) . ?
C1 C2 1.387(13) . ?
C1 C9 1.377(11) . ?
C3 C4 1.378(13) . ?
C3 C8 1.418(12) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(13) . ?
C10 C11 1.381(13) . ?
C10 C15 1.400(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(13) . ?
C16 H16 1.0000 . ?
C16 C17 1.514(17) . ?
C16 C18 1.518(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17A 1.498(19) . ?
C16A C18A 1.522(19) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.50(3) . ?
C22 C24 1.55(3) . ?
C23 H23A 0.9795 . ?
C23 H23B 0.9802 . ?
C23 H23C 0.9798 . ?
C24 H24A 0.9802 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A H22A 1.0000 . ?
C22A C23A 1.49(3) . ?
C22A C24A 1.53(4) . ?
C23A H23D 0.9802 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9803 . ?
C24A H24D 0.9801 . ?
C24A H24E 0.9801 . ?
C24A H24F 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.53(2) . ?
C25 C27 1.49(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.53(2) . ?
C25A C27A 1.47(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.515(17) . ?
C19 C21 1.507(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19A 1.0000 . ?
C19A C20A 1.514(19) . ?
C19A C21A 1.51(2) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
Cl3 C28 1.764(13) . ?
Cl4 C28 1.744(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Cl5 C29 1.761(14) . ?
Cl6 C29 1.763(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Cl7 C30 1.78(2) . ?
Cl8 C30 1.76(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Cl7A C30A 1.78(2) . ?
Cl8A C30A 1.79(2) . ?
C30A H30C 0.9900 . ?
C30A H30D 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 Cl1 94.92(8) . . ?
P1 Pd1 P2 167.46(8) . . ?
P2 Pd1 Cl1 97.10(8) . . ?
C1 Pd1 Cl1 177.4(3) . . ?
C1 Pd1 P1 83.8(2) . . ?
C1 Pd1 P2 84.3(2) . . ?
N3 P1 Pd1 101.1(3) . . ?
N3 P1 C22 101.9(9) . . ?
N3 P1 C22A 109.5(13) . . ?
N3 P1 C25 102.1(8) . . ?
N3 P1 C25A 106.4(11) . . ?
C22 P1 Pd1 124.3(7) . . ?
C22A P1 Pd1 108.0(10) . . ?
C25 P1 Pd1 114.0(9) . . ?
C25 P1 C22 109.6(12) . . ?
C25A P1 Pd1 119.3(13) . . ?
C25A P1 C22A 111.8(17) . . ?
N1 P2 Pd1 100.3(3) . . ?
N1 P2 C16 101.1(6) . . ?
N1 P2 C16A 106.0(9) . . ?
N1 P2 C19 105.8(8) . . ?
N1 P2 C19A 100.2(10) . . ?
C16 P2 Pd1 117.5(7) . . ?
C16A P2 Pd1 122.5(9) . . ?
C19 P2 Pd1 117.1(8) . . ?
C19 P2 C16 112.0(9) . . ?
C19A P2 Pd1 115.7(11) . . ?
C19A P2 C16A 108.7(13) . . ?
C2 N1 P2 117.2(6) . . ?
C2 N1 C3 109.9(7) . . ?
C3 N1 P2 132.9(6) . . ?
C2 N2 H2 123.7 . . ?
C2 N2 C8 112.5(7) . . ?
C8 N2 H2 123.7 . . ?
C9 N3 P1 115.5(6) . . ?
C9 N3 C10 109.6(7) . . ?
C10 N3 P1 134.1(6) . . ?
C9 N4 H4 124.5 . . ?
C9 N4 C15 111.1(7) . . ?
C15 N4 H4 124.5 . . ?
C2 C1 Pd1 117.6(6) . . ?
C9 C1 Pd1 117.8(6) . . ?
C9 C1 C2 124.6(8) . . ?
N2 C2 N1 105.4(7) . . ?
N2 C2 C1 134.0(8) . . ?
C1 C2 N1 120.5(8) . . ?
N1 C3 C8 105.4(8) . . ?
C4 C3 N1 133.3(8) . . ?
C4 C3 C8 121.3(8) . . ?
C3 C4 H4A 121.5 . . ?
C3 C4 C5 117.0(8) . . ?
C5 C4 H4A 121.5 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(9) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(8) . . ?
C8 C7 H7 121.2 . . ?
N2 C8 C3 106.8(8) . . ?
N2 C8 C7 132.1(8) . . ?
C7 C8 C3 121.2(9) . . ?
N4 C9 N3 105.9(7) . . ?
N4 C9 C1 132.7(8) . . ?
C1 C9 N3 121.3(8) . . ?
C11 C10 N3 133.3(9) . . ?
C11 C10 C15 120.2(8) . . ?
C15 C10 N3 106.4(8) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(10) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(10) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(10) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(10) . . ?
C15 C14 H14 120.5 . . ?
N4 C15 C10 106.9(8) . . ?
C14 C15 N4 131.8(9) . . ?
C14 C15 C10 121.3(9) . . ?
P2 C16 H16 107.8 . . ?
C17 C16 P2 110.4(10) . . ?
C17 C16 H16 107.8 . . ?
C17 C16 C18 110.2(14) . . ?
C18 C16 P2 112.8(12) . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C16A H16A 110.1 . . ?
C17A C16A P2 103.4(15) . . ?
C17A C16A H16A 110.1 . . ?
C17A C16A C18A 111.2(19) . . ?
C18A C16A P2 111.9(15) . . ?
C18A C16A H16A 110.1 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
P1 C22 H22 108.7 . . ?
C23 C22 P1 108.0(17) . . ?
C23 C22 H22 108.7 . . ?
C23 C22 C24 114.8(19) . . ?
C24 C22 P1 107.7(15) . . ?
C24 C22 H22 108.7 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 H23C 109.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 110.8 . . ?
C22 C24 H24B 109.6 . . ?
C22 C24 H24C 108.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C22A H22A 104.5 . . ?
C23A C22A P1 118(2) . . ?
C23A C22A H22A 104.5 . . ?
C23A C22A C24A 114(2) . . ?
C24A C22A P1 110(2) . . ?
C24A C22A H22A 104.5 . . ?
C22A C23A H23D 107.8 . . ?
C22A C23A H23E 109.3 . . ?
C22A C23A H23F 111.3 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.4 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.9 . . ?
C22A C24A H24F 109.0 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.4 . . ?
P1 C25 H25 108.7 . . ?
C26 C25 P1 111.0(15) . . ?
C26 C25 H25 108.7 . . ?
C27 C25 P1 110.9(14) . . ?
C27 C25 H25 108.7 . . ?
C27 C25 C26 108.7(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 C25A H25A 109.1 . . ?
C26A C25A P1 108.8(18) . . ?
C26A C25A H25A 109.1 . . ?
C27A C25A P1 109(2) . . ?
C27A C25A H25A 109.1 . . ?
C27A C25A C26A 112(3) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
P2 C19 H19 109.8 . . ?
C20 C19 P2 110.9(14) . . ?
C20 C19 H19 109.8 . . ?
C21 C19 P2 104.9(13) . . ?
C21 C19 H19 109.8 . . ?
C21 C19 C20 111.4(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C19A H19A 106.1 . . ?
C20A C19A P2 114(2) . . ?
C20A C19A H19A 106.1 . . ?
C21A C19A P2 113.3(18) . . ?
C21A C19A H19A 106.1 . . ?
C21A C19A C20A 111.1(19) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Cl3 C28 H28A 109.2 . . ?
Cl3 C28 H28B 109.2 . . ?
Cl4 C28 Cl3 111.9(7) . . ?
Cl4 C28 H28A 109.2 . . ?
Cl4 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
Cl5 C29 Cl6 112.6(8) . . ?
Cl5 C29 H29A 109.1 . . ?
Cl5 C29 H29B 109.1 . . ?
Cl6 C29 H29A 109.1 . . ?
Cl6 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
Cl7 C30 H30A 109.6 . . ?
Cl7 C30 H30B 109.6 . . ?
Cl8 C30 Cl7 110.2(17) . . ?
Cl8 C30 H30A 109.6 . . ?
Cl8 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
Cl7A C30A Cl8A 105.8(19) . . ?
Cl7A C30A H30C 110.6 . . ?
Cl7A C30A H30D 110.6 . . ?
Cl8A C30A H30C 110.6 . . ?
Cl8A C30A H30D 110.6 . . ?
H30C C30A H30D 108.7 . . ?

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 P1 N3 C9 -7.0(7) . . . . ?
Pd1 P1 N3 C10 -175.7(8) . . . . ?
Pd1 P1 C22 C23 -46(2) . . . . ?
Pd1 P1 C22 C24 78.9(19) . . . . ?
Pd1 P1 C22A C23A 179(3) . . . . ?
Pd1 P1 C22A C24A -48(2) . . . . ?
Pd1 P1 C25 C26 -61(2) . . . . ?
Pd1 P1 C25 C27 60.1(19) . . . . ?
Pd1 P1 C25A C26A -77(3) . . . . ?
Pd1 P1 C25A C27A 45(3) . . . . ?
Pd1 P2 N1 C2 -2.1(7) . . . . ?
Pd1 P2 N1 C3 179.4(8) . . . . ?
Pd1 P2 C16 C17 62.8(15) . . . . ?
Pd1 P2 C16 C18 -60.9(14) . . . . ?
Pd1 P2 C16A C17A 38(2) . . . . ?
Pd1 P2 C16A C18A -81.8(18) . . . . ?
Pd1 P2 C19 C20 78.9(16) . . . . ?
Pd1 P2 C19 C21 -41.5(17) . . . . ?
Pd1 P2 C19A C20A 63(2) . . . . ?
Pd1 P2 C19A C21A -65(2) . . . . ?
Pd1 C1 C2 N1 1.2(11) . . . . ?
Pd1 C1 C2 N2 -179.3(8) . . . . ?
Pd1 C1 C9 N3 1.1(11) . . . . ?
Pd1 C1 C9 N4 179.2(8) . . . . ?
P1 N3 C9 N4 -173.9(6) . . . . ?
P1 N3 C9 C1 4.7(11) . . . . ?
P1 N3 C10 C11 -7.8(17) . . . . ?
P1 N3 C10 C15 171.3(7) . . . . ?
P2 N1 C2 N2 -178.7(6) . . . . ?
P2 N1 C2 C1 0.9(11) . . . . ?
P2 N1 C3 C4 -0.4(16) . . . . ?
P2 N1 C3 C8 178.6(7) . . . . ?
N1 P2 C16 C17 -45.2(14) . . . . ?
N1 P2 C16 C18 -168.9(12) . . . . ?
N1 P2 C16A C17A -75.8(18) . . . . ?
N1 P2 C16A C18A 164.4(16) . . . . ?
N1 P2 C19 C20 -170.4(14) . . . . ?
N1 P2 C19 C21 69.2(16) . . . . ?
N1 P2 C19A C20A 169(2) . . . . ?
N1 P2 C19A C21A 41(2) . . . . ?
N1 C3 C4 C5 179.3(9) . . . . ?
N1 C3 C8 N2 -0.1(9) . . . . ?
N1 C3 C8 C7 179.6(8) . . . . ?
N3 P1 C22 C23 66.8(16) . . . . ?
N3 P1 C22 C24 -168.7(15) . . . . ?
N3 P1 C22A C23A -72(3) . . . . ?
N3 P1 C22A C24A 61(2) . . . . ?
N3 P1 C25 C26 -168.9(17) . . . . ?
N3 P1 C25 C27 -48.0(18) . . . . ?
N3 P1 C25A C26A 170(2) . . . . ?
N3 P1 C25A C27A -68(2) . . . . ?
N3 C10 C11 C12 -180.0(10) . . . . ?
N3 C10 C15 N4 -0.8(10) . . . . ?
N3 C10 C15 C14 178.5(9) . . . . ?
C2 N1 C3 C4 -179.0(9) . . . . ?
C2 N1 C3 C8 0.0(10) . . . . ?
C2 N2 C8 C3 0.2(10) . . . . ?
C2 N2 C8 C7 -179.4(9) . . . . ?
C2 C1 C9 N3 -177.2(8) . . . . ?
C2 C1 C9 N4 0.9(16) . . . . ?
C3 N1 C2 N2 0.1(10) . . . . ?
C3 N1 C2 C1 179.7(8) . . . . ?
C3 C4 C5 C6 0.1(14) . . . . ?
C4 C3 C8 N2 179.0(8) . . . . ?
C4 C3 C8 C7 -1.3(14) . . . . ?
C4 C5 C6 C7 0.3(15) . . . . ?
C5 C6 C7 C8 -1.1(14) . . . . ?
C6 C7 C8 N2 -178.8(9) . . . . ?
C6 C7 C8 C3 1.6(13) . . . . ?
C8 N2 C2 N1 -0.2(10) . . . . ?
C8 N2 C2 C1 -179.7(9) . . . . ?
C8 C3 C4 C5 0.4(13) . . . . ?
C9 N3 C10 C11 -176.9(10) . . . . ?
C9 N3 C10 C15 2.1(10) . . . . ?
C9 N4 C15 C10 -0.7(10) . . . . ?
C9 N4 C15 C14 -179.9(10) . . . . ?
C9 C1 C2 N1 179.5(8) . . . . ?
C9 C1 C2 N2 -1.0(16) . . . . ?
C10 N3 C9 N4 -2.5(10) . . . . ?
C10 N3 C9 C1 176.1(8) . . . . ?
C10 C11 C12 C13 0.2(16) . . . . ?
C11 C10 C15 N4 178.3(8) . . . . ?
C11 C10 C15 C14 -2.3(15) . . . . ?
C11 C12 C13 C14 -0.3(18) . . . . ?
C12 C13 C14 C15 -0.8(17) . . . . ?
C13 C14 C15 N4 -178.7(10) . . . . ?
C13 C14 C15 C10 2.2(16) . . . . ?
C15 N4 C9 N3 2.0(10) . . . . ?
C15 N4 C9 C1 -176.4(10) . . . . ?
C15 C10 C11 C12 1.1(14) . . . . ?
C16 P2 N1 C2 118.9(9) . . . . ?
C16 P2 N1 C3 -59.7(11) . . . . ?
C16 P2 C19 C20 -61.1(18) . . . . ?
C16 P2 C19 C21 178.5(15) . . . . ?
C16A P2 N1 C2 126.2(10) . . . . ?
C16A P2 N1 C3 -52.3(12) . . . . ?
C16A P2 C19A C20A -80(2) . . . . ?
C16A P2 C19A C21A 152(2) . . . . ?
C22 P1 N3 C9 -135.9(10) . . . . ?
C22 P1 N3 C10 55.4(12) . . . . ?
C22 P1 C25 C26 84(2) . . . . ?
C22 P1 C25 C27 -155.4(17) . . . . ?
C22A P1 N3 C9 -120.8(14) . . . . ?
C22A P1 N3 C10 70.5(15) . . . . ?
C22A P1 C25A C26A 51(3) . . . . ?
C22A P1 C25A C27A 173(2) . . . . ?
C25 P1 N3 C9 110.8(11) . . . . ?
C25 P1 N3 C10 -57.9(13) . . . . ?
C25 P1 C22 C23 174.4(16) . . . . ?
C25 P1 C22 C24 -61.1(18) . . . . ?
C25A P1 N3 C9 118.2(14) . . . . ?
C25A P1 N3 C10 -50.5(16) . . . . ?
C25A P1 C22A C23A 46(3) . . . . ?
C25A P1 C22A C24A 179(2) . . . . ?
C19 P2 N1 C2 -124.3(10) . . . . ?
C19 P2 N1 C3 57.2(11) . . . . ?
C19 P2 C16 C17 -157.4(14) . . . . ?
C19 P2 C16 C18 78.9(17) . . . . ?
C19A P2 N1 C2 -120.8(12) . . . . ?
C19A P2 N1 C3 60.6(14) . . . . ?
C19A P2 C16A C17A 177.3(18) . . . . ?
C19A P2 C16A C18A 58(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ys576
_database_code_depnum_ccdc_archive 'CCDC 2351194'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 B Cl F2 N4 P2 Pt'
_chemical_formula_sum            'C27 H36 B Cl F2 N4 P2 Pt'
_chemical_formula_weight         757.89
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3197(7)
_cell_length_b                   14.7612(8)
_cell_length_c                   16.2250(9)
_cell_angle_alpha                102.882(2)
_cell_angle_beta                 108.050(2)
_cell_angle_gamma                91.630(2)
_cell_volume                     2940.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.559
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.2752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0946 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.6356. 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    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11656
_reflns_number_total             13496
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.834
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         13496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+22.3073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C25(H25), C16B(H16B), C19B(H19B), C22B(H22B),
 C25B(H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B), C12B(H12B), C13B(H13B),
 C14B(H14B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C20B(H20D,H20E,H20F),
 C21B(H21D,H21E,H21F), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C26B(H26D,
 H26E,H26F), C27B(H27D,H27E,H27F)
;
_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
Pt1 Pt 0.47330(2) 0.98640(2) 0.24270(2) 0.01251(5) Uani 1 1 d . . . . .
Cl0A Cl 0.43991(10) 1.12047(8) 0.33836(8) 0.0228(2) Uani 1 1 d . . . . .
P1 P 0.35056(9) 0.87928(8) 0.24999(8) 0.0129(2) Uani 1 1 d . . . . .
P2 P 0.62133(9) 1.05178(8) 0.22487(8) 0.0142(2) Uani 1 1 d . . . . .
F1 F 0.5331(2) 0.66562(19) -0.01700(19) 0.0211(6) Uani 1 1 d . . . . .
F2 F 0.6513(2) 0.64232(19) 0.1087(2) 0.0222(6) Uani 1 1 d . . . . .
N1 N 0.3829(3) 0.7748(3) 0.1948(3) 0.0141(8) Uani 1 1 d . . . . .
N2 N 0.4879(3) 0.7048(3) 0.1197(3) 0.0132(7) Uani 1 1 d . . . . .
N3 N 0.6297(3) 0.8018(3) 0.0973(3) 0.0139(7) Uani 1 1 d . . . . .
N4 N 0.6552(3) 0.9582(3) 0.1550(3) 0.0148(8) Uani 1 1 d . . . . .
C1 C 0.5071(4) 0.8742(3) 0.1684(3) 0.0142(9) Uani 1 1 d . . . . .
C2 C 0.4605(4) 0.7868(3) 0.1581(3) 0.0131(8) Uani 1 1 d . . . . .
C3 C 0.5929(4) 0.8762(3) 0.1396(3) 0.0142(9) Uani 1 1 d . . . . .
C4 C 0.3620(4) 0.6775(3) 0.1829(3) 0.0130(8) Uani 1 1 d . . . . .
C5 C 0.2960(4) 0.6252(3) 0.2099(3) 0.0172(9) Uani 1 1 d . . . . .
H5 H 0.254005 0.654286 0.243920 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2934(4) 0.5289(3) 0.1855(3) 0.0195(10) Uani 1 1 d . . . . .
H6 H 0.248884 0.491227 0.203239 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3547(4) 0.4862(3) 0.1355(3) 0.0192(10) Uani 1 1 d . . . . .
H7 H 0.350010 0.419868 0.118845 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4230(4) 0.5381(3) 0.1091(3) 0.0170(9) Uani 1 1 d . . . . .
H8 H 0.465257 0.508737 0.075363 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4265(4) 0.6346(3) 0.1342(3) 0.0155(9) Uani 1 1 d . . . . .
C10 C 0.7181(4) 0.8375(3) 0.0798(3) 0.0136(9) Uani 1 1 d . . . . .
C11 C 0.7838(4) 0.7918(3) 0.0360(3) 0.0174(9) Uani 1 1 d . . . . .
H11 H 0.772981 0.726067 0.011926 0.021 Uiso 1 1 calc R . . . .
C12 C 0.8660(4) 0.8464(4) 0.0288(3) 0.0223(10) Uani 1 1 d . . . . .
H12 H 0.912724 0.817276 -0.000440 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8813(4) 0.9424(4) 0.0633(3) 0.0222(10) Uani 1 1 d . . . . .
H13 H 0.938020 0.977503 0.056747 0.027 Uiso 1 1 calc R . . . .
C14 C 0.8162(4) 0.9887(3) 0.1072(3) 0.0180(9) Uani 1 1 d . . . . .
H14 H 0.826898 1.054477 0.130538 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7352(4) 0.9345(3) 0.1153(3) 0.0130(8) Uani 1 1 d . . . . .
C16 C 0.2122(4) 0.8862(3) 0.1883(3) 0.0175(9) Uani 1 1 d . . . . .
H16 H 0.191096 0.945040 0.219722 0.021 Uiso 1 1 calc R . . . .
C17 C 0.2032(4) 0.8961(4) 0.0947(4) 0.0275(12) Uani 1 1 d . . . . .
H17A H 0.222491 0.839247 0.061322 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.251287 0.949843 0.099235 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.130019 0.905705 0.063519 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.1344(4) 0.8062(4) 0.1846(4) 0.0250(11) Uani 1 1 d . . . . .
H18A H 0.142487 0.800992 0.245440 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.149082 0.747592 0.150217 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.061621 0.818755 0.155760 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.3606(4) 0.8602(3) 0.3592(3) 0.0201(10) Uani 1 1 d . . . . .
H19 H 0.315248 0.801524 0.350823 0.024 Uiso 1 1 calc R . . . .
C20 C 0.3213(5) 0.9421(4) 0.4125(4) 0.0342(14) Uani 1 1 d . . . . .
H20A H 0.245949 0.945249 0.381805 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.362253 1.000463 0.417566 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.330414 0.933189 0.472393 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.4756(5) 0.8487(4) 0.4075(4) 0.0310(13) Uani 1 1 d . . . . .
H21A H 0.520138 0.907091 0.418776 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.499810 0.798046 0.370349 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.480910 0.833753 0.464489 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.7304(4) 1.0774(3) 0.3315(3) 0.0192(10) Uani 1 1 d . . . . .
H22 H 0.710223 1.129270 0.372709 0.023 Uiso 1 1 calc R . . . .
C23 C 0.7372(4) 0.9937(4) 0.3725(4) 0.0237(11) Uani 1 1 d . . . . .
H23A H 0.753691 0.939905 0.332865 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.669074 0.978500 0.380153 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.793249 1.008590 0.430753 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.8372(4) 1.1113(4) 0.3281(4) 0.0252(11) Uani 1 1 d . . . . .
H24A H 0.830348 1.166873 0.304045 0.038 Uiso 1 1 calc GR . . . .
H24B H 0.861358 1.061898 0.289645 0.038 Uiso 1 1 calc GR . . . .
H24C H 0.888824 1.126911 0.388588 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.6210(4) 1.1491(3) 0.1736(3) 0.0202(10) Uani 1 1 d . . . . .
H25 H 0.694362 1.164298 0.173019 0.024 Uiso 1 1 calc R . . . .
C26 C 0.5901(5) 1.2337(4) 0.2312(4) 0.0303(12) Uani 1 1 d . . . . .
H26A H 0.646265 1.253804 0.289258 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.523427 1.216383 0.240227 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.581003 1.284886 0.200998 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.5461(6) 1.1239(4) 0.0784(4) 0.0383(15) Uani 1 1 d . . . . .
H27A H 0.475925 1.100699 0.077393 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.573670 1.075183 0.042012 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.540150 1.179352 0.054135 0.058 Uiso 1 1 calc GR . . . .
B1 B 0.5768(4) 0.6996(3) 0.0743(4) 0.0148(10) Uani 1 1 d . . . . .
Pt1B Pt 1.00355(2) 0.37890(2) 0.24920(2) 0.01733(5) Uani 1 1 d . . . . .
Cl1B Cl 0.88858(11) 0.24300(9) 0.15771(9) 0.0286(3) Uani 1 1 d . . . . .
P1B P 1.13605(10) 0.30424(9) 0.32717(9) 0.0184(2) Uani 1 1 d . . . . .
P2B P 0.89779(10) 0.49290(9) 0.20704(8) 0.0179(2) Uani 1 1 d . . . . .
F1B F 1.3107(2) 0.7106(2) 0.4562(2) 0.0311(7) Uani 1 1 d . . . . .
F2B F 1.2219(3) 0.6942(2) 0.5505(2) 0.0287(7) Uani 1 1 d . . . . .
N1B N 1.2254(3) 0.3970(3) 0.4015(3) 0.0199(9) Uani 1 1 d . . . . .
N2B N 1.2552(3) 0.5533(3) 0.4575(3) 0.0194(8) Uani 1 1 d . . . . .
N3B N 1.1241(3) 0.6569(3) 0.3923(3) 0.0184(8) Uani 1 1 d . . . . .
N4B N 0.9754(4) 0.5943(3) 0.2773(3) 0.0239(9) Uani 1 1 d . . . . .
C1B C 1.0978(4) 0.4891(3) 0.3302(3) 0.0209(10) Uani 1 1 d . . . . .
C2B C 1.1901(4) 0.4824(3) 0.3946(3) 0.0198(10) Uani 1 1 d . . . . .
C3B C 1.0694(4) 0.5770(3) 0.3343(3) 0.0187(10) Uani 1 1 d . . . . .
C4B C 1.3217(4) 0.4147(4) 0.4748(3) 0.0203(10) Uani 1 1 d . . . . .
C5B C 1.3923(4) 0.3578(4) 0.5099(4) 0.0226(10) Uani 1 1 d . . . . .
H5B H 1.382215 0.292205 0.485321 0.027 Uiso 1 1 calc R . . . .
C6B C 1.4813(4) 0.4000(4) 0.5842(4) 0.0299(12) Uani 1 1 d . . . . .
H6B H 1.531619 0.362309 0.611493 0.036 Uiso 1 1 calc R . . . .
C7B C 1.4960(4) 0.4971(4) 0.6182(4) 0.0306(13) Uani 1 1 d . . . . .
H7B H 1.556416 0.523812 0.668616 0.037 Uiso 1 1 calc R . . . .
C8B C 1.4269(4) 0.5544(4) 0.5816(3) 0.0242(11) Uani 1 1 d . . . . .
H8B H 1.438575 0.620202 0.604862 0.029 Uiso 1 1 calc R . . . .
C9B C 1.3381(4) 0.5128(4) 0.5086(3) 0.0186(10) Uani 1 1 d . . . . .
C10B C 1.0636(4) 0.7296(3) 0.3702(3) 0.0159(9) Uani 1 1 d . . . . .
C11B C 1.0837(4) 0.8246(4) 0.4069(3) 0.0222(10) Uani 1 1 d . . . . .
H11B H 1.145259 0.850490 0.456498 0.027 Uiso 1 1 calc R . . . .
C12B C 1.0113(4) 0.8809(4) 0.3690(4) 0.0251(11) Uani 1 1 d . . . . .
H12B H 1.022475 0.946587 0.393428 0.030 Uiso 1 1 calc R . . . .
C13B C 0.9216(4) 0.8425(4) 0.2953(4) 0.0273(12) Uani 1 1 d . . . . .
H13B H 0.875046 0.883159 0.268653 0.033 Uiso 1 1 calc R . . . .
C14B C 0.8987(4) 0.7471(4) 0.2600(4) 0.0221(10) Uani 1 1 d . . . . .
H14B H 0.836124 0.721345 0.211332 0.027 Uiso 1 1 calc R . . . .
C15B C 0.9708(4) 0.6912(3) 0.2986(3) 0.0185(10) Uani 1 1 d . . . . .
C16B C 1.2146(4) 0.2315(4) 0.2708(4) 0.0240(11) Uani 1 1 d . . . . .
H16B H 1.274313 0.213009 0.316791 0.029 Uiso 1 1 calc R . . . .
C17B C 1.2610(5) 0.2861(4) 0.2194(4) 0.0297(12) Uani 1 1 d . . . . .
H17D H 1.309582 0.339377 0.261401 0.045 Uiso 1 1 calc GR . . . .
H17E H 1.203493 0.308753 0.177142 0.045 Uiso 1 1 calc GR . . . .
H17F H 1.299917 0.245292 0.186553 0.045 Uiso 1 1 calc GR . . . .
C18B C 1.1437(6) 0.1421(4) 0.2089(4) 0.0355(14) Uani 1 1 d . . . . .
H18D H 1.081027 0.159499 0.167243 0.053 Uiso 1 1 calc GR . . . .
H18E H 1.121302 0.105864 0.245114 0.053 Uiso 1 1 calc GR . . . .
H18F H 1.183985 0.104336 0.175197 0.053 Uiso 1 1 calc GR . . . .
C19B C 1.0913(4) 0.2397(4) 0.3956(4) 0.0268(11) Uani 1 1 d . . . . .
H19B H 1.032555 0.192098 0.353183 0.032 Uiso 1 1 calc R . . . .
C20B C 1.1739(5) 0.1849(5) 0.4489(5) 0.0418(16) Uani 1 1 d . . . . .
H20D H 1.229311 0.228895 0.496663 0.063 Uiso 1 1 calc GR . . . .
H20E H 1.206061 0.145701 0.408782 0.063 Uiso 1 1 calc GR . . . .
H20F H 1.138858 0.145232 0.475149 0.063 Uiso 1 1 calc GR . . . .
C21B C 1.0418(5) 0.3049(5) 0.4545(4) 0.0397(15) Uani 1 1 d . . . . .
H21D H 0.985757 0.334018 0.417334 0.060 Uiso 1 1 calc GR . . . .
H21E H 1.096262 0.353449 0.497391 0.060 Uiso 1 1 calc GR . . . .
H21F H 1.011169 0.269326 0.486860 0.060 Uiso 1 1 calc GR . . . .
C22B C 0.7744(4) 0.5008(4) 0.2344(4) 0.0272(12) Uani 1 1 d . . . . .
H22B H 0.753781 0.565536 0.235155 0.033 Uiso 1 1 calc R . . . .
C23B C 0.7934(5) 0.4856(5) 0.3268(4) 0.0416(16) Uani 1 1 d . . . . .
H23D H 0.853522 0.528946 0.369545 0.062 Uiso 1 1 calc GR . . . .
H23E H 0.809155 0.421193 0.326751 0.062 Uiso 1 1 calc GR . . . .
H23F H 0.729689 0.496929 0.344100 0.062 Uiso 1 1 calc GR . . . .
C24B C 0.6853(4) 0.4327(4) 0.1633(4) 0.0321(13) Uani 1 1 d . . . . .
H24D H 0.705347 0.368841 0.159072 0.048 Uiso 1 1 calc GR . . . .
H24E H 0.672797 0.448049 0.105436 0.048 Uiso 1 1 calc GR . . . .
H24F H 0.620278 0.437199 0.179534 0.048 Uiso 1 1 calc GR . . . .
C25B C 0.8669(4) 0.5108(4) 0.0940(3) 0.0221(10) Uani 1 1 d . . . . .
H25B H 0.800636 0.542706 0.080386 0.027 Uiso 1 1 calc R . . . .
C26B C 0.8458(5) 0.4149(4) 0.0288(4) 0.0297(12) Uani 1 1 d . . . . .
H26D H 0.791114 0.376548 0.038355 0.045 Uiso 1 1 calc GR . . . .
H26E H 0.911396 0.384289 0.038853 0.045 Uiso 1 1 calc GR . . . .
H26F H 0.821392 0.422198 -0.032618 0.045 Uiso 1 1 calc GR . . . .
C27B C 0.9557(5) 0.5715(4) 0.0857(4) 0.0317(13) Uani 1 1 d . . . . .
H27D H 1.022268 0.542895 0.102240 0.048 Uiso 1 1 calc GR . . . .
H27E H 0.963982 0.633744 0.125731 0.048 Uiso 1 1 calc GR . . . .
H27F H 0.938211 0.577158 0.023925 0.048 Uiso 1 1 calc GR . . . .
B1B B 1.2320(4) 0.6576(4) 0.4676(4) 0.0210(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl0A 2.3732(11) . ?
Pt1 P1 2.2897(12) . ?
Pt1 P2 2.2962(12) . ?
Pt1 C1 1.971(4) . ?
P1 N1 1.740(4) . ?
P1 C16 1.822(5) . ?
P1 C19 1.821(5) . ?
P2 N4 1.747(4) . ?
P2 C22 1.835(5) . ?
P2 C25 1.813(5) . ?
F1 B1 1.379(6) . ?
F2 B1 1.388(6) . ?
N1 C2 1.368(6) . ?
N1 C4 1.413(6) . ?
N2 C2 1.348(6) . ?
N2 C9 1.406(6) . ?
N2 B1 1.573(6) . ?
N3 C3 1.349(6) . ?
N3 C10 1.407(6) . ?
N3 B1 1.561(6) . ?
N4 C3 1.378(6) . ?
N4 C15 1.421(6) . ?
C1 C2 1.368(6) . ?
C1 C3 1.364(6) . ?
C4 C5 1.381(6) . ?
C4 C9 1.412(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(6) . ?
C10 C11 1.391(6) . ?
C10 C15 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C16 H16 1.0000 . ?
C16 C17 1.526(7) . ?
C16 C18 1.527(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.529(7) . ?
C19 C21 1.522(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.521(7) . ?
C22 C24 1.514(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.532(7) . ?
C25 C27 1.513(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Pt1B Cl1B 2.3795(12) . ?
Pt1B P1B 2.2974(13) . ?
Pt1B P2B 2.3098(13) . ?
Pt1B C1B 1.964(5) . ?
P1B N1B 1.740(4) . ?
P1B C16B 1.818(5) . ?
P1B C19B 1.829(6) . ?
P2B N4B 1.740(4) . ?
P2B C22B 1.830(6) . ?
P2B C25B 1.832(5) . ?
F1B B1B 1.372(7) . ?
F2B B1B 1.383(7) . ?
N1B C2B 1.374(6) . ?
N1B C4B 1.423(6) . ?
N2B C2B 1.346(6) . ?
N2B C9B 1.398(6) . ?
N2B B1B 1.562(7) . ?
N3B C3B 1.356(6) . ?
N3B C10B 1.404(6) . ?
N3B B1B 1.569(7) . ?
N4B C3B 1.376(7) . ?
N4B C15B 1.402(6) . ?
C1B C2B 1.367(7) . ?
C1B C3B 1.355(7) . ?
C4B C5B 1.356(7) . ?
C4B C9B 1.414(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.408(8) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.401(9) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.358(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.395(7) . ?
C10B C11B 1.379(7) . ?
C10B C15B 1.406(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.380(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.397(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.383(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.379(7) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.522(7) . ?
C16B C18B 1.546(8) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19B 1.0000 . ?
C19B C20B 1.545(8) . ?
C19B C21B 1.514(8) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22B 1.0000 . ?
C22B C23B 1.510(8) . ?
C22B C24B 1.523(8) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.526(7) . ?
C25B C27B 1.521(8) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Cl0A 98.99(4) . . ?
P1 Pt1 P2 161.86(4) . . ?
P2 Pt1 Cl0A 97.48(4) . . ?
C1 Pt1 Cl0A 177.11(14) . . ?
C1 Pt1 P1 81.39(13) . . ?
C1 Pt1 P2 81.79(13) . . ?
N1 P1 Pt1 102.06(13) . . ?
N1 P1 C16 105.3(2) . . ?
N1 P1 C19 103.3(2) . . ?
C16 P1 Pt1 116.49(16) . . ?
C19 P1 Pt1 117.95(17) . . ?
C19 P1 C16 109.6(2) . . ?
N4 P2 Pt1 102.06(13) . . ?
N4 P2 C22 105.9(2) . . ?
N4 P2 C25 105.4(2) . . ?
C22 P2 Pt1 109.32(17) . . ?
C25 P2 Pt1 123.82(17) . . ?
C25 P2 C22 108.7(2) . . ?
C2 N1 P1 113.4(3) . . ?
C2 N1 C4 106.8(4) . . ?
C4 N1 P1 139.4(3) . . ?
C2 N2 C9 106.1(4) . . ?
C2 N2 B1 122.1(4) . . ?
C9 N2 B1 131.6(4) . . ?
C3 N3 C10 106.2(4) . . ?
C3 N3 B1 123.1(4) . . ?
C10 N3 B1 130.7(4) . . ?
C3 N4 P2 112.6(3) . . ?
C3 N4 C15 106.3(4) . . ?
C15 N4 P2 140.6(3) . . ?
C2 C1 Pt1 122.0(3) . . ?
C3 C1 Pt1 121.6(3) . . ?
C3 C1 C2 115.0(4) . . ?
N2 C2 N1 112.2(4) . . ?
N2 C2 C1 126.9(4) . . ?
C1 C2 N1 120.7(4) . . ?
N3 C3 N4 112.1(4) . . ?
N3 C3 C1 126.3(4) . . ?
C1 C3 N4 121.6(4) . . ?
C5 C4 N1 132.5(4) . . ?
C5 C4 C9 121.3(4) . . ?
C9 C4 N1 106.1(4) . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(4) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 121.5 . . ?
C9 C8 C7 117.0(4) . . ?
C9 C8 H8 121.5 . . ?
N2 C9 C4 108.7(4) . . ?
C8 C9 N2 130.4(4) . . ?
C8 C9 C4 121.0(4) . . ?
C11 C10 N3 130.2(4) . . ?
C11 C10 C15 120.8(4) . . ?
C15 C10 N3 109.0(4) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.2(4) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.8(4) . . ?
C15 C14 H14 121.6 . . ?
C10 C15 N4 106.4(4) . . ?
C14 C15 N4 131.7(4) . . ?
C14 C15 C10 121.9(4) . . ?
P1 C16 H16 106.9 . . ?
C17 C16 P1 109.5(3) . . ?
C17 C16 H16 106.9 . . ?
C17 C16 C18 111.3(4) . . ?
C18 C16 P1 115.0(3) . . ?
C18 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 109.0 . . ?
C20 C19 P1 109.7(4) . . ?
C20 C19 H19 109.0 . . ?
C21 C19 P1 108.9(4) . . ?
C21 C19 H19 109.0 . . ?
C21 C19 C20 111.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22 106.4 . . ?
C23 C22 P2 109.6(3) . . ?
C23 C22 H22 106.4 . . ?
C24 C22 P2 115.6(4) . . ?
C24 C22 H22 106.4 . . ?
C24 C22 C23 111.8(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25 108.7 . . ?
C26 C25 P2 108.1(4) . . ?
C26 C25 H25 108.7 . . ?
C27 C25 P2 110.5(4) . . ?
C27 C25 H25 108.7 . . ?
C27 C25 C26 112.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 B1 F2 109.6(4) . . ?
F1 B1 N2 110.5(4) . . ?
F1 B1 N3 110.5(4) . . ?
F2 B1 N2 110.2(4) . . ?
F2 B1 N3 110.2(4) . . ?
N3 B1 N2 105.9(3) . . ?
P1B Pt1B Cl1B 97.40(5) . . ?
P1B Pt1B P2B 162.15(4) . . ?
P2B Pt1B Cl1B 99.76(5) . . ?
C1B Pt1B Cl1B 177.00(16) . . ?
C1B Pt1B P1B 81.13(15) . . ?
C1B Pt1B P2B 81.50(15) . . ?
N1B P1B Pt1B 102.56(14) . . ?
N1B P1B C16B 105.0(2) . . ?
N1B P1B C19B 106.2(2) . . ?
C16B P1B Pt1B 120.62(19) . . ?
C16B P1B C19B 108.6(3) . . ?
C19B P1B Pt1B 112.40(19) . . ?
N4B P2B Pt1B 101.62(16) . . ?
N4B P2B C22B 102.5(2) . . ?
N4B P2B C25B 105.2(2) . . ?
C22B P2B Pt1B 118.05(19) . . ?
C22B P2B C25B 106.4(3) . . ?
C25B P2B Pt1B 120.51(17) . . ?
C2B N1B P1B 112.6(3) . . ?
C2B N1B C4B 106.6(4) . . ?
C4B N1B P1B 140.4(4) . . ?
C2B N2B C9B 106.4(4) . . ?
C2B N2B B1B 123.0(4) . . ?
C9B N2B B1B 130.6(4) . . ?
C3B N3B C10B 106.2(4) . . ?
C3B N3B B1B 122.5(4) . . ?
C10B N3B B1B 131.3(4) . . ?
C3B N4B P2B 113.1(3) . . ?
C3B N4B C15B 107.0(4) . . ?
C15B N4B P2B 139.8(4) . . ?
C2B C1B Pt1B 122.6(4) . . ?
C3B C1B Pt1B 122.2(4) . . ?
C3B C1B C2B 114.7(4) . . ?
N2B C2B N1B 112.2(4) . . ?
N2B C2B C1B 126.9(5) . . ?
C1B C2B N1B 120.9(4) . . ?
N3B C3B N4B 111.4(4) . . ?
C1B C3B N3B 127.1(5) . . ?
C1B C3B N4B 121.4(4) . . ?
C5B C4B N1B 132.5(5) . . ?
C5B C4B C9B 121.8(5) . . ?
C9B C4B N1B 105.6(4) . . ?
C4B C5B H5B 121.3 . . ?
C4B C5B C6B 117.3(5) . . ?
C6B C5B H5B 121.3 . . ?
C5B C6B H6B 119.8 . . ?
C7B C6B C5B 120.5(5) . . ?
C7B C6B H6B 119.8 . . ?
C6B C7B H7B 118.9 . . ?
C8B C7B C6B 122.3(5) . . ?
C8B C7B H7B 118.9 . . ?
C7B C8B H8B 121.3 . . ?
C7B C8B C9B 117.4(5) . . ?
C9B C8B H8B 121.3 . . ?
N2B C9B C4B 109.2(4) . . ?
C8B C9B N2B 130.1(5) . . ?
C8B C9B C4B 120.6(5) . . ?
N3B C10B C15B 108.7(4) . . ?
C11B C10B N3B 130.2(4) . . ?
C11B C10B C15B 121.1(5) . . ?
C10B C11B H11B 121.1 . . ?
C10B C11B C12B 117.7(5) . . ?
C12B C11B H11B 121.1 . . ?
C11B C12B H12B 119.6 . . ?
C11B C12B C13B 120.8(5) . . ?
C13B C12B H12B 119.6 . . ?
C12B C13B H13B 119.0 . . ?
C14B C13B C12B 122.0(5) . . ?
C14B C13B H13B 119.0 . . ?
C13B C14B H14B 121.6 . . ?
C15B C14B C13B 116.9(5) . . ?
C15B C14B H14B 121.6 . . ?
N4B C15B C10B 106.6(4) . . ?
C14B C15B N4B 131.9(5) . . ?
C14B C15B C10B 121.4(4) . . ?
P1B C16B H16B 108.6 . . ?
C17B C16B P1B 110.1(4) . . ?
C17B C16B H16B 108.6 . . ?
C17B C16B C18B 112.0(5) . . ?
C18B C16B P1B 108.8(4) . . ?
C18B C16B H16B 108.6 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P1B C19B H19B 106.1 . . ?
C20B C19B P1B 116.4(4) . . ?
C20B C19B H19B 106.1 . . ?
C21B C19B P1B 109.1(4) . . ?
C21B C19B H19B 106.1 . . ?
C21B C19B C20B 112.3(5) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
P2B C22B H22B 108.0 . . ?
C23B C22B P2B 109.6(4) . . ?
C23B C22B H22B 108.0 . . ?
C23B C22B C24B 112.6(5) . . ?
C24B C22B P2B 110.7(4) . . ?
C24B C22B H22B 108.0 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
P2B C25B H25B 108.5 . . ?
C26B C25B P2B 107.9(4) . . ?
C26B C25B H25B 108.5 . . ?
C27B C25B P2B 111.7(4) . . ?
C27B C25B H25B 108.5 . . ?
C27B C25B C26B 111.8(5) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
F1B B1B F2B 109.6(4) . . ?
F1B B1B N2B 111.2(4) . . ?
F1B B1B N3B 109.8(4) . . ?
F2B B1B N2B 110.6(4) . . ?
F2B B1B N3B 109.8(4) . . ?
N2B B1B N3B 105.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 N1 C2 -5.4(3) . . . . ?
Pt1 P1 N1 C4 165.5(5) . . . . ?
Pt1 P1 C16 C17 46.3(4) . . . . ?
Pt1 P1 C16 C18 172.4(3) . . . . ?
Pt1 P1 C19 C20 75.2(4) . . . . ?
Pt1 P1 C19 C21 -46.9(4) . . . . ?
Pt1 P2 N4 C3 -5.5(3) . . . . ?
Pt1 P2 N4 C15 -175.6(5) . . . . ?
Pt1 P2 C22 C23 46.2(4) . . . . ?
Pt1 P2 C22 C24 173.6(3) . . . . ?
Pt1 P2 C25 C26 62.8(4) . . . . ?
Pt1 P2 C25 C27 -60.1(5) . . . . ?
Pt1 C1 C2 N1 4.3(6) . . . . ?
Pt1 C1 C2 N2 -170.1(4) . . . . ?
Pt1 C1 C3 N3 172.1(4) . . . . ?
Pt1 C1 C3 N4 -5.3(6) . . . . ?
P1 N1 C2 N2 176.8(3) . . . . ?
P1 N1 C2 C1 1.7(6) . . . . ?
P1 N1 C4 C5 5.0(9) . . . . ?
P1 N1 C4 C9 -174.3(4) . . . . ?
P2 N4 C3 N3 -170.4(3) . . . . ?
P2 N4 C3 C1 7.3(6) . . . . ?
P2 N4 C15 C10 168.8(4) . . . . ?
P2 N4 C15 C14 -12.2(9) . . . . ?
N1 P1 C16 C17 -65.9(4) . . . . ?
N1 P1 C16 C18 60.1(4) . . . . ?
N1 P1 C19 C20 -173.2(4) . . . . ?
N1 P1 C19 C21 64.8(4) . . . . ?
N1 C4 C5 C6 179.2(5) . . . . ?
N1 C4 C9 N2 2.0(5) . . . . ?
N1 C4 C9 C8 -178.3(4) . . . . ?
N3 C10 C11 C12 180.0(5) . . . . ?
N3 C10 C15 N4 -0.1(5) . . . . ?
N3 C10 C15 C14 -179.2(4) . . . . ?
N4 P2 C22 C23 -63.1(4) . . . . ?
N4 P2 C22 C24 64.4(4) . . . . ?
N4 P2 C25 C26 179.2(4) . . . . ?
N4 P2 C25 C27 56.3(4) . . . . ?
C2 N1 C4 C5 176.4(5) . . . . ?
C2 N1 C4 C9 -2.9(5) . . . . ?
C2 N2 C9 C4 -0.3(5) . . . . ?
C2 N2 C9 C8 -179.9(5) . . . . ?
C2 N2 B1 F1 -111.6(5) . . . . ?
C2 N2 B1 F2 127.2(4) . . . . ?
C2 N2 B1 N3 8.1(6) . . . . ?
C2 C1 C3 N3 5.0(7) . . . . ?
C2 C1 C3 N4 -172.4(4) . . . . ?
C3 N3 C10 C11 -178.3(5) . . . . ?
C3 N3 C10 C15 1.9(5) . . . . ?
C3 N3 B1 F1 113.2(5) . . . . ?
C3 N3 B1 F2 -125.5(4) . . . . ?
C3 N3 B1 N2 -6.5(6) . . . . ?
C3 N4 C15 C10 -1.7(5) . . . . ?
C3 N4 C15 C14 177.3(5) . . . . ?
C3 C1 C2 N1 171.3(4) . . . . ?
C3 C1 C2 N2 -3.0(7) . . . . ?
C4 N1 C2 N2 2.9(5) . . . . ?
C4 N1 C2 C1 -172.2(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C4 C9 N2 -177.4(4) . . . . ?
C5 C4 C9 C8 2.3(7) . . . . ?
C5 C6 C7 C8 1.2(8) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C7 C8 C9 N2 178.5(5) . . . . ?
C7 C8 C9 C4 -1.1(7) . . . . ?
C9 N2 C2 N1 -1.7(5) . . . . ?
C9 N2 C2 C1 173.1(5) . . . . ?
C9 N2 B1 F1 72.0(6) . . . . ?
C9 N2 B1 F2 -49.2(6) . . . . ?
C9 N2 B1 N3 -168.3(4) . . . . ?
C9 C4 C5 C6 -1.6(7) . . . . ?
C10 N3 C3 N4 -3.1(5) . . . . ?
C10 N3 C3 C1 179.3(5) . . . . ?
C10 N3 B1 F1 -65.5(6) . . . . ?
C10 N3 B1 F2 55.8(6) . . . . ?
C10 N3 B1 N2 174.9(4) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C10 C15 N4 -180.0(4) . . . . ?
C11 C10 C15 C14 0.9(7) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 N4 -179.7(5) . . . . ?
C13 C14 C15 C10 -0.9(7) . . . . ?
C15 N4 C3 N3 3.0(5) . . . . ?
C15 N4 C3 C1 -179.2(4) . . . . ?
C15 C10 C11 C12 -0.2(7) . . . . ?
C16 P1 N1 C2 116.6(3) . . . . ?
C16 P1 N1 C4 -72.4(5) . . . . ?
C16 P1 C19 C20 -61.3(4) . . . . ?
C16 P1 C19 C21 176.6(3) . . . . ?
C19 P1 N1 C2 -128.4(3) . . . . ?
C19 P1 N1 C4 42.6(5) . . . . ?
C19 P1 C16 C17 -176.5(3) . . . . ?
C19 P1 C16 C18 -50.4(4) . . . . ?
C22 P2 N4 C3 108.9(4) . . . . ?
C22 P2 N4 C15 -61.2(5) . . . . ?
C22 P2 C25 C26 -67.6(4) . . . . ?
C22 P2 C25 C27 169.5(4) . . . . ?
C25 P2 N4 C3 -136.0(3) . . . . ?
C25 P2 N4 C15 53.9(6) . . . . ?
C25 P2 C22 C23 -175.9(3) . . . . ?
C25 P2 C22 C24 -48.5(4) . . . . ?
B1 N2 C2 N1 -178.9(4) . . . . ?
B1 N2 C2 C1 -4.2(7) . . . . ?
B1 N2 C9 C4 176.6(4) . . . . ?
B1 N2 C9 C8 -3.1(8) . . . . ?
B1 N3 C3 N4 177.9(4) . . . . ?
B1 N3 C3 C1 0.4(7) . . . . ?
B1 N3 C10 C11 0.6(8) . . . . ?
B1 N3 C10 C15 -179.2(4) . . . . ?
Pt1B P1B N1B C2B 2.5(4) . . . . ?
Pt1B P1B N1B C4B 174.9(5) . . . . ?
Pt1B P1B C16B C17B 53.0(4) . . . . ?
Pt1B P1B C16B C18B -70.1(4) . . . . ?
Pt1B P1B C19B C20B 178.5(4) . . . . ?
Pt1B P1B C19B C21B -53.2(4) . . . . ?
Pt1B P2B N4B C3B -1.1(4) . . . . ?
Pt1B P2B N4B C15B -176.7(6) . . . . ?
Pt1B P2B C22B C23B 40.2(5) . . . . ?
Pt1B P2B C22B C24B -84.6(4) . . . . ?
Pt1B P2B C25B C26B 40.6(4) . . . . ?
Pt1B P2B C25B C27B -82.6(4) . . . . ?
Pt1B C1B C2B N1B 4.7(7) . . . . ?
Pt1B C1B C2B N2B -174.3(4) . . . . ?
Pt1B C1B C3B N3B 174.3(4) . . . . ?
Pt1B C1B C3B N4B -4.4(7) . . . . ?
P1B N1B C2B N2B 174.6(3) . . . . ?
P1B N1B C2B C1B -4.6(6) . . . . ?
P1B N1B C4B C5B 10.1(10) . . . . ?
P1B N1B C4B C9B -172.2(4) . . . . ?
P2B N4B C3B N3B -175.5(3) . . . . ?
P2B N4B C3B C1B 3.4(7) . . . . ?
P2B N4B C15B C10B 174.9(5) . . . . ?
P2B N4B C15B C14B -8.8(10) . . . . ?
N1B P1B C16B C17B -61.9(4) . . . . ?
N1B P1B C16B C18B 175.0(4) . . . . ?
N1B P1B C19B C20B -70.1(5) . . . . ?
N1B P1B C19B C21B 58.2(4) . . . . ?
N1B C4B C5B C6B 179.8(5) . . . . ?
N1B C4B C9B N2B -0.3(5) . . . . ?
N1B C4B C9B C8B -179.9(4) . . . . ?
N3B C10B C11B C12B 177.5(5) . . . . ?
N3B C10B C15B N4B -0.1(5) . . . . ?
N3B C10B C15B C14B -176.9(5) . . . . ?
N4B P2B C22B C23B -70.5(5) . . . . ?
N4B P2B C22B C24B 164.8(4) . . . . ?
N4B P2B C25B C26B 154.3(4) . . . . ?
N4B P2B C25B C27B 31.1(4) . . . . ?
C2B N1B C4B C5B -177.2(6) . . . . ?
C2B N1B C4B C9B 0.4(5) . . . . ?
C2B N2B C9B C4B 0.1(5) . . . . ?
C2B N2B C9B C8B 179.6(5) . . . . ?
C2B N2B B1B F1B -119.4(5) . . . . ?
C2B N2B B1B F2B 118.6(5) . . . . ?
C2B N2B B1B N3B -0.2(7) . . . . ?
C2B C1B C3B N3B 2.5(8) . . . . ?
C2B C1B C3B N4B -176.2(5) . . . . ?
C3B N3B C10B C11B -178.7(5) . . . . ?
C3B N3B C10B C15B 1.0(5) . . . . ?
C3B N3B B1B F1B 120.2(5) . . . . ?
C3B N3B B1B F2B -119.2(5) . . . . ?
C3B N3B B1B N2B 0.1(6) . . . . ?
C3B N4B C15B C10B -0.8(6) . . . . ?
C3B N4B C15B C14B 175.5(6) . . . . ?
C3B C1B C2B N1B 176.4(5) . . . . ?
C3B C1B C2B N2B -2.6(8) . . . . ?
C4B N1B C2B N2B -0.3(6) . . . . ?
C4B N1B C2B C1B -179.5(5) . . . . ?
C4B C5B C6B C7B -1.4(8) . . . . ?
C5B C4B C9B N2B 177.6(5) . . . . ?
C5B C4B C9B C8B -1.9(8) . . . . ?
C5B C6B C7B C8B -0.3(9) . . . . ?
C6B C7B C8B C9B 1.0(8) . . . . ?
C7B C8B C9B N2B -179.4(5) . . . . ?
C7B C8B C9B C4B 0.1(7) . . . . ?
C9B N2B C2B N1B 0.1(6) . . . . ?
C9B N2B C2B C1B 179.3(5) . . . . ?
C9B N2B B1B F1B 63.5(7) . . . . ?
C9B N2B B1B F2B -58.4(7) . . . . ?
C9B N2B B1B N3B -177.3(5) . . . . ?
C9B C4B C5B C6B 2.5(8) . . . . ?
C10B N3B C3B N4B -1.5(6) . . . . ?
C10B N3B C3B C1B 179.7(5) . . . . ?
C10B N3B B1B F1B -61.2(7) . . . . ?
C10B N3B B1B F2B 59.4(7) . . . . ?
C10B N3B B1B N2B 178.8(5) . . . . ?
C10B C11B C12B C13B -0.9(8) . . . . ?
C11B C10B C15B N4B 179.6(4) . . . . ?
C11B C10B C15B C14B 2.8(8) . . . . ?
C11B C12B C13B C14B 3.3(9) . . . . ?
C12B C13B C14B C15B -2.6(8) . . . . ?
C13B C14B C15B N4B -176.3(5) . . . . ?
C13B C14B C15B C10B -0.4(8) . . . . ?
C15B N4B C3B N3B 1.5(6) . . . . ?
C15B N4B C3B C1B -179.6(5) . . . . ?
C15B C10B C11B C12B -2.1(7) . . . . ?
C16B P1B N1B C2B 129.4(4) . . . . ?
C16B P1B N1B C4B -58.2(6) . . . . ?
C16B P1B C19B C20B 42.4(5) . . . . ?
C16B P1B C19B C21B 170.7(4) . . . . ?
C19B P1B N1B C2B -115.6(4) . . . . ?
C19B P1B N1B C4B 56.8(6) . . . . ?
C19B P1B C16B C17B -175.2(4) . . . . ?
C19B P1B C16B C18B 61.7(4) . . . . ?
C22B P2B N4B C3B 121.4(4) . . . . ?
C22B P2B N4B C15B -54.2(6) . . . . ?
C22B P2B C25B C26B -97.4(4) . . . . ?
C22B P2B C25B C27B 139.4(4) . . . . ?
C25B P2B N4B C3B -127.5(4) . . . . ?
C25B P2B N4B C15B 57.0(6) . . . . ?
C25B P2B C22B C23B 179.4(4) . . . . ?
C25B P2B C22B C24B 54.6(4) . . . . ?
B1B N2B C2B N1B -177.5(4) . . . . ?
B1B N2B C2B C1B 1.6(8) . . . . ?
B1B N2B C9B C4B 177.5(5) . . . . ?
B1B N2B C9B C8B -2.9(9) . . . . ?
B1B N3B C3B N4B 177.4(4) . . . . ?
B1B N3B C3B C1B -1.4(8) . . . . ?
B1B N3B C10B C11B 2.5(9) . . . . ?
B1B N3B C10B C15B -177.9(5) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.500 0.500 13.8 0.0 ?
2 0.322 0.282 0.676 39.3 4.9 ?
3 0.312 0.100 0.104 7.3 0.0 ?
4 0.678 0.718 0.324 39.3 4.9 ?
5 0.687 0.900 0.896 7.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_yws606
_database_code_depnum_ccdc_archive 'CCDC 2351196'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Cl2 N8 P4 Pd2 Zn, C8 H18, 2(C7 H8)'
_chemical_formula_sum            'C76 H106 Cl2 N8 P4 Pd2 Zn'
_chemical_formula_weight         1604.63
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2717(14)
_cell_length_b                   29.734(3)
_cell_length_c                   17.7340(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.653(3)
_cell_angle_gamma                90
_cell_volume                     7673.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      70.210
_cell_measurement_theta_min      2.973
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.519
_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.2306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0811 after correction. The Ratio of minimum to maximum transmission is 0.6004. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49733
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10508
_reflns_number_total             11314
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+185.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C25(H25), C43(H43), C46(H46), C49(H49),
 C52(H52), C2S(H2S)
4.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
  C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S), C17S(H17S),
 C18S(H18S), C19S(H19S), C20S(H20S), C21S(H21S)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C50(H50B,H50A,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,
 H6SB,H6SC), C7S(H7SA,H7SB,H7SC), C8S(H8SA,H8SB,H8SC), C15S(H15A,H15B,H15C),
 C22S(H22A,H22B,H22C)
;
_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
Pd1 Pd 0.93860(6) 0.82493(3) 0.57026(5) 0.0347(2) Uani 1 1 d . . . . .
Pd2 Pd 0.35823(5) 0.63516(3) 0.50888(4) 0.0302(2) Uani 1 1 d . . . . .
Zn1 Zn 0.65109(9) 0.71589(5) 0.46365(8) 0.0316(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0716(2) 0.86795(11) 0.63741(18) 0.0498(7) Uani 1 1 d . . . . .
Cl2 Cl 0.22291(17) 0.60698(10) 0.53226(16) 0.0413(7) Uani 1 1 d . . . . .
P1 P 0.8277(2) 0.87762(11) 0.56755(18) 0.0421(7) Uani 1 1 d . . . . .
P2 P 1.01776(18) 0.76149(10) 0.56122(15) 0.0325(6) Uani 1 1 d . . . . .
P3 P 0.30473(18) 0.63904(10) 0.37330(16) 0.0319(6) Uani 1 1 d . . . . .
P4 P 0.44786(17) 0.63407(10) 0.63901(15) 0.0313(6) Uani 1 1 d . . . . .
N1 N 0.6592(6) 0.7828(3) 0.4730(5) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.7809(5) 0.7088(3) 0.4654(5) 0.0286(19) Uani 1 1 d . . . . .
N3 N 0.7277(7) 0.8478(3) 0.5218(6) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.9323(5) 0.7253(3) 0.5102(5) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.5449(6) 0.6858(3) 0.3901(5) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.6223(6) 0.6961(3) 0.5618(5) 0.032(2) Uani 1 1 d . . . . .
N7 N 0.4027(5) 0.6549(3) 0.3512(5) 0.0292(19) Uani 1 1 d . . . . .
N8 N 0.5428(5) 0.6642(3) 0.6346(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.7405(7) 0.8026(4) 0.5048(6) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.8291(7) 0.7861(4) 0.5190(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8425(6) 0.7418(4) 0.4992(5) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.5913(8) 0.8151(4) 0.4706(6) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.4975(8) 0.8103(5) 0.4447(7) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.468963 0.782647 0.423981 0.059 Uiso 1 1 calc R . . . .
C6 C 0.4454(9) 0.8492(5) 0.4508(8) 0.055(4) Uani 1 1 d . . . . .
H6 H 0.380202 0.847950 0.433460 0.067 Uiso 1 1 calc R . . . .
C7 C 0.4888(10) 0.8881(6) 0.4815(8) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.452089 0.913224 0.485476 0.075 Uiso 1 1 calc R . . . .
C8 C 0.5833(11) 0.8931(5) 0.5072(8) 0.061(4) Uani 1 1 d . . . . .
H8 H 0.612134 0.920862 0.526818 0.073 Uiso 1 1 calc R . . . .
C9 C 0.6325(8) 0.8549(5) 0.5023(7) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.9261(7) 0.6812(4) 0.4802(6) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.9900(7) 0.6499(4) 0.4750(6) 0.033(2) Uani 1 1 d . . . . .
H11 H 1.053950 0.656240 0.493417 0.039 Uiso 1 1 calc R . . . .
C12 C 0.9572(8) 0.6085(4) 0.4418(6) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.999577 0.586293 0.436465 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8632(8) 0.5991(4) 0.4161(7) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.843081 0.570150 0.395073 0.049 Uiso 1 1 calc R . . . .
C14 C 0.7996(7) 0.6303(4) 0.4205(6) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.735831 0.623753 0.400450 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8290(7) 0.6716(4) 0.4543(6) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.8125(10) 0.8952(5) 0.6636(8) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.750544 0.909314 0.653053 0.065 Uiso 1 1 calc R . . . .
C17 C 0.8143(15) 0.8513(6) 0.7095(9) 0.097(7) Uani 1 1 d . . . . .
H17A H 0.761173 0.832803 0.681928 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.811910 0.858299 0.762871 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.871020 0.834841 0.713164 0.146 Uiso 1 1 calc GR . . . .
C18 C 0.8836(14) 0.9283(6) 0.7051(10) 0.090(6) Uani 1 1 d . . . . .
H18A H 0.943805 0.913580 0.722157 0.135 Uiso 1 1 calc GR . . . .
H18B H 0.868819 0.940086 0.751379 0.135 Uiso 1 1 calc GR . . . .
H18C H 0.884986 0.953090 0.669045 0.135 Uiso 1 1 calc GR . . . .
C19 C 0.8191(9) 0.9273(5) 0.5063(8) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.774776 0.948908 0.518146 0.064 Uiso 1 1 calc R . . . .
C20 C 0.9138(13) 0.9499(6) 0.5248(13) 0.096(6) Uani 1 1 d . . . . .
H20A H 0.950194 0.942898 0.579272 0.144 Uiso 1 1 calc GR . . . .
H20B H 0.905984 0.982504 0.518559 0.144 Uiso 1 1 calc GR . . . .
H20C H 0.945634 0.938562 0.488211 0.144 Uiso 1 1 calc GR . . . .
C21 C 0.7858(17) 0.9150(6) 0.4197(10) 0.103(7) Uani 1 1 d . . . . .
H21A H 0.824357 0.890973 0.409237 0.154 Uiso 1 1 calc GR . . . .
H21B H 0.789437 0.941478 0.387806 0.154 Uiso 1 1 calc GR . . . .
H21C H 0.721925 0.904715 0.405880 0.154 Uiso 1 1 calc GR . . . .
C22 C 1.0706(8) 0.7356(4) 0.6573(7) 0.041(3) Uani 1 1 d . . . . .
H22 H 1.119133 0.756844 0.688070 0.049 Uiso 1 1 calc R . . . .
C23 C 1.1170(8) 0.6904(4) 0.6569(7) 0.045(3) Uani 1 1 d . . . . .
H23A H 1.070238 0.667385 0.635298 0.067 Uiso 1 1 calc GR . . . .
H23B H 1.152638 0.682317 0.711079 0.067 Uiso 1 1 calc GR . . . .
H23C H 1.158188 0.692412 0.624006 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.9984(8) 0.7321(5) 0.7019(6) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.978492 0.762340 0.711420 0.069 Uiso 1 1 calc GR . . . .
H24B H 1.025534 0.716846 0.752599 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.945374 0.714891 0.669975 0.069 Uiso 1 1 calc GR . . . .
C25 C 1.1001(7) 0.7618(4) 0.5041(6) 0.033(3) Uani 1 1 d . . . . .
H25 H 1.116059 0.730114 0.494875 0.040 Uiso 1 1 calc R . . . .
C26 C 1.0545(8) 0.7840(5) 0.4250(6) 0.046(3) Uani 1 1 d . . . . .
H26A H 1.000880 0.766296 0.395655 0.069 Uiso 1 1 calc GR . . . .
H26B H 1.098233 0.785677 0.394520 0.069 Uiso 1 1 calc GR . . . .
H26C H 1.034795 0.814445 0.433694 0.069 Uiso 1 1 calc GR . . . .
C27 C 1.1891(7) 0.7871(4) 0.5503(7) 0.041(3) Uani 1 1 d . . . . .
H27A H 1.173296 0.817281 0.564266 0.061 Uiso 1 1 calc GR . . . .
H27B H 1.229869 0.789577 0.517149 0.061 Uiso 1 1 calc GR . . . .
H27C H 1.220356 0.770457 0.598657 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.4780(6) 0.6684(4) 0.4169(6) 0.028(2) Uani 1 1 d . . . . .
C29 C 0.4723(7) 0.6610(4) 0.4907(6) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.5458(7) 0.6738(4) 0.5586(6) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.5136(7) 0.6840(4) 0.3069(6) 0.029(2) Uani 1 1 d . U . . .
C32 C 0.5538(6) 0.6945(4) 0.2500(5) 0.0256(19) Uani 1 1 d . U . . .
H32 H 0.614778 0.705894 0.266081 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5103(7) 0.6893(4) 0.1717(6) 0.037(2) Uani 1 1 d . U . . .
H33 H 0.539272 0.698270 0.133626 0.045 Uiso 1 1 calc R . . . .
C34 C 0.4232(8) 0.6709(4) 0.1479(7) 0.041(3) Uani 1 1 d . . . . .
H34 H 0.393496 0.666227 0.093098 0.049 Uiso 1 1 calc R . . . .
C35 C 0.3780(7) 0.6589(4) 0.2022(6) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.317466 0.646897 0.185314 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4235(7) 0.6649(3) 0.2806(6) 0.027(2) Uani 1 1 d . . . . .
C37 C 0.6207(7) 0.6826(4) 0.6878(6) 0.031(2) Uani 1 1 d . . . . .
C38 C 0.6545(7) 0.6842(4) 0.7692(7) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.622656 0.669580 0.800708 0.044 Uiso 1 1 calc R . . . .
C39 C 0.7355(7) 0.7074(4) 0.8046(6) 0.038(3) Uani 1 1 d . . . . .
H39 H 0.759383 0.708793 0.860606 0.045 Uiso 1 1 calc R . . . .
C40 C 0.7822(7) 0.7288(4) 0.7568(6) 0.037(3) Uani 1 1 d . . . . .
H40 H 0.837045 0.745053 0.781342 0.045 Uiso 1 1 calc R . . . .
C41 C 0.7503(7) 0.7268(4) 0.6762(6) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.782199 0.741158 0.644545 0.041 Uiso 1 1 calc R . . . .
C42 C 0.6693(7) 0.7029(4) 0.6416(6) 0.035(3) Uani 1 1 d . . . . .
C43 C 0.2240(7) 0.6844(4) 0.3278(7) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.212604 0.683651 0.269237 0.046 Uiso 1 1 calc R . . . .
C44 C 0.2660(8) 0.7299(4) 0.3591(8) 0.050(3) Uani 1 1 d . . . . .
H44A H 0.283649 0.729945 0.417043 0.075 Uiso 1 1 calc GR . . . .
H44B H 0.220844 0.753769 0.338259 0.075 Uiso 1 1 calc GR . . . .
H44C H 0.320486 0.735236 0.342100 0.075 Uiso 1 1 calc GR . . . .
C45 C 0.1324(8) 0.6772(5) 0.3448(8) 0.055(3) Uani 1 1 d . . . . .
H45A H 0.103153 0.649673 0.318354 0.082 Uiso 1 1 calc GR . . . .
H45B H 0.091857 0.702900 0.325032 0.082 Uiso 1 1 calc GR . . . .
H45C H 0.143559 0.674232 0.402039 0.082 Uiso 1 1 calc GR . . . .
C46 C 0.2661(8) 0.5877(4) 0.3155(8) 0.045(3) Uani 1 1 d . . . . .
H46 H 0.248389 0.595990 0.258181 0.054 Uiso 1 1 calc R . . . .
C47 C 0.1830(9) 0.5668(5) 0.3313(9) 0.061(4) Uani 1 1 d . . . . .
H47A H 0.200644 0.554798 0.385317 0.091 Uiso 1 1 calc GR . . . .
H47B H 0.159488 0.542315 0.293546 0.091 Uiso 1 1 calc GR . . . .
H47C H 0.135145 0.589631 0.325275 0.091 Uiso 1 1 calc GR . . . .
C48 C 0.3438(10) 0.5549(5) 0.3315(12) 0.081(5) Uani 1 1 d . . . . .
H48A H 0.396871 0.569265 0.321289 0.121 Uiso 1 1 calc GR . . . .
H48B H 0.324880 0.528726 0.296704 0.121 Uiso 1 1 calc GR . . . .
H48C H 0.360592 0.545162 0.386808 0.121 Uiso 1 1 calc GR . . . .
C49 C 0.4119(8) 0.6614(5) 0.7165(7) 0.045(3) Uani 1 1 d . . . . .
H49 H 0.466758 0.663963 0.764512 0.055 Uiso 1 1 calc R . . . .
C50 C 0.3781(8) 0.7083(4) 0.6904(8) 0.050(3) Uani 1 1 d . . . . .
H50B H 0.351017 0.721524 0.728762 0.074 Uiso 1 1 calc GR . . . .
H50A H 0.331656 0.706970 0.638292 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.429822 0.726925 0.687056 0.074 Uiso 1 1 calc GR . . . .
C51 C 0.3394(8) 0.6329(5) 0.7383(7) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.285138 0.629709 0.691813 0.074 Uiso 1 1 calc GR . . . .
H51B H 0.321837 0.647762 0.780897 0.074 Uiso 1 1 calc GR . . . .
H51C H 0.364830 0.603148 0.756024 0.074 Uiso 1 1 calc GR . . . .
C52 C 0.4864(8) 0.5781(4) 0.6726(7) 0.042(3) Uani 1 1 d . . . . .
H52 H 0.430373 0.560419 0.671706 0.051 Uiso 1 1 calc R . . . .
C53 C 0.5531(9) 0.5744(5) 0.7571(8) 0.059(4) Uani 1 1 d . . . . .
H53A H 0.608767 0.591809 0.760950 0.089 Uiso 1 1 calc GR . . . .
H53B H 0.569620 0.542747 0.769291 0.089 Uiso 1 1 calc GR . . . .
H53C H 0.523518 0.586147 0.794897 0.089 Uiso 1 1 calc GR . . . .
C54 C 0.5282(9) 0.5553(5) 0.6141(9) 0.059(4) Uani 1 1 d . . . . .
H54A H 0.489946 0.561578 0.559876 0.088 Uiso 1 1 calc GR . . . .
H54B H 0.531019 0.522726 0.623174 0.088 Uiso 1 1 calc GR . . . .
H54C H 0.590313 0.566932 0.621856 0.088 Uiso 1 1 calc GR . . . .
C1S C 1.0328(14) 0.5246(7) 0.6010(13) 0.102(7) Uani 1 1 d . . . . .
H1SA H 1.056058 0.497123 0.630815 0.153 Uiso 1 1 calc GR . . . .
H1SB H 1.076623 0.534991 0.574321 0.153 Uiso 1 1 calc GR . . . .
H1SC H 0.973443 0.518403 0.561550 0.153 Uiso 1 1 calc GR . . . .
C2S C 1.0213(12) 0.5587(7) 0.6541(10) 0.076(5) Uani 1 1 d . . . . .
H2S H 1.007892 0.587495 0.623694 0.091 Uiso 1 1 calc R . . . .
C3S C 0.9426(11) 0.5491(5) 0.6835(11) 0.074(5) Uani 1 1 d . . . . .
H3SA H 0.966982 0.532128 0.733485 0.089 Uiso 1 1 calc R . . . .
H3SB H 0.901644 0.528296 0.644996 0.089 Uiso 1 1 calc R . . . .
C4S C 0.8794(11) 0.5877(7) 0.7000(10) 0.079(5) Uani 1 1 d . . . . .
C5S C 0.8042(12) 0.5677(8) 0.7198(10) 0.095(6) Uani 1 1 d . . . . .
H5SA H 0.771336 0.547244 0.677367 0.143 Uiso 1 1 calc GR . . . .
H5SB H 0.762248 0.591330 0.726219 0.143 Uiso 1 1 calc GR . . . .
H5SC H 0.827469 0.550896 0.769383 0.143 Uiso 1 1 calc GR . . . .
C6S C 1.1128(14) 0.5658(7) 0.7246(12) 0.100(6) Uani 1 1 d . . . . .
H6SA H 1.104296 0.590528 0.758253 0.149 Uiso 1 1 calc GR . . . .
H6SB H 1.163255 0.573134 0.703279 0.149 Uiso 1 1 calc GR . . . .
H6SC H 1.127636 0.538166 0.756040 0.149 Uiso 1 1 calc GR . . . .
C7S C 0.9353(13) 0.6154(7) 0.7684(10) 0.085(5) Uani 1 1 d . . . . .
H7SA H 0.970622 0.595516 0.810749 0.128 Uiso 1 1 calc GR . . . .
H7SB H 0.894254 0.634210 0.788167 0.128 Uiso 1 1 calc GR . . . .
H7SC H 0.977515 0.634711 0.750965 0.128 Uiso 1 1 calc GR . . . .
C8S C 0.8425(12) 0.6148(6) 0.6290(10) 0.080(5) Uani 1 1 d . . . . .
H8SA H 0.891348 0.621317 0.605285 0.119 Uiso 1 1 calc GR . . . .
H8SB H 0.818321 0.643142 0.642900 0.119 Uiso 1 1 calc GR . . . .
H8SC H 0.792907 0.598301 0.590923 0.119 Uiso 1 1 calc GR . . . .
C9S C 0.6541(10) 0.5288(5) 0.3822(8) 0.056(4) Uani 1 1 d . . . . .
C10S C 0.5943(10) 0.5623(5) 0.3450(11) 0.069(5) Uani 1 1 d . . . . .
H10S H 0.566782 0.579698 0.376692 0.083 Uiso 1 1 calc R . . . .
C11S C 0.5684(7) 0.5737(4) 0.2569(7) 0.040(3) Uani 1 1 d . . . . .
H11S H 0.529068 0.597575 0.231511 0.048 Uiso 1 1 calc R . . . .
C12S C 0.6082(10) 0.5460(6) 0.2228(9) 0.075(5) Uani 1 1 d . . . . .
H12S H 0.593999 0.549905 0.167243 0.089 Uiso 1 1 calc R . . . .
C13S C 0.6695(11) 0.5108(5) 0.2545(9) 0.065(4) Uani 1 1 d . . . . .
H13S H 0.693718 0.492815 0.221239 0.078 Uiso 1 1 calc R . . . .
C14S C 0.6944(9) 0.5027(4) 0.3362(9) 0.056(4) Uani 1 1 d . . . . .
H14S H 0.737756 0.479935 0.359749 0.067 Uiso 1 1 calc R . . . .
C15S C 0.6824(14) 0.5205(7) 0.4695(10) 0.095(6) Uani 1 1 d . . . . .
H15A H 0.652138 0.493274 0.480273 0.143 Uiso 1 1 calc GR . . . .
H15B H 0.664470 0.546231 0.496027 0.143 Uiso 1 1 calc GR . . . .
H15C H 0.749223 0.516588 0.489242 0.143 Uiso 1 1 calc GR . . . .
C16S C 0.2279(14) 0.9395(6) 0.4899(11) 0.088(6) Uani 1 1 d . . . . .
C17S C 0.2756(11) 0.9589(6) 0.4409(11) 0.076(5) Uani 1 1 d . . . . .
H17S H 0.254796 0.954103 0.385300 0.091 Uiso 1 1 calc R . . . .
C18S C 0.3523(15) 0.9849(6) 0.4741(14) 0.099(6) Uani 1 1 d . . . . .
H18S H 0.381881 0.999682 0.441105 0.119 Uiso 1 1 calc R . . . .
C19S C 0.3871(13) 0.9895(7) 0.5569(13) 0.090(6) Uani 1 1 d . . . . .
H19S H 0.441307 1.006423 0.580230 0.108 Uiso 1 1 calc R . . . .
C20S C 0.3412(15) 0.9691(7) 0.6029(11) 0.094(6) Uani 1 1 d . . . . .
H20S H 0.363883 0.972002 0.658825 0.113 Uiso 1 1 calc R . . . .
C21S C 0.2603(15) 0.9438(7) 0.5684(12) 0.097(6) Uani 1 1 d . . . . .
H21S H 0.229125 0.929954 0.601111 0.116 Uiso 1 1 calc R . . . .
C22S C 0.1428(13) 0.9130(8) 0.4514(14) 0.112(8) Uani 1 1 d . . . . .
H22A H 0.090992 0.933661 0.430638 0.168 Uiso 1 1 calc GR . . . .
H22B H 0.129751 0.892907 0.490385 0.168 Uiso 1 1 calc GR . . . .
H22C H 0.151852 0.895229 0.407843 0.168 Uiso 1 1 calc GR . . . .


_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 Cl1 2.390(3) . ?
Pd1 P1 2.297(3) . ?
Pd1 P2 2.272(3) . ?
Pd1 C2 2.008(10) . ?
Pd2 Cl2 2.380(3) . ?
Pd2 P3 2.296(3) . ?
Pd2 P4 2.299(3) . ?
Pd2 C29 2.018(10) . ?
Zn1 N1 1.996(10) . ?
Zn1 N2 1.984(8) . ?
Zn1 N5 1.963(9) . ?
Zn1 N6 2.008(8) . ?
P1 N3 1.740(10) . ?
P1 C16 1.861(12) . ?
P1 C19 1.815(14) . ?
P2 N4 1.722(9) . ?
P2 C22 1.819(11) . ?
P2 C25 1.839(10) . ?
P3 N7 1.723(8) . ?
P3 C43 1.842(11) . ?
P3 C46 1.833(12) . ?
P4 N8 1.726(9) . ?
P4 C49 1.819(13) . ?
P4 C52 1.805(12) . ?
N1 C1 1.336(14) . ?
N1 C4 1.405(14) . ?
N2 C3 1.365(13) . ?
N2 C15 1.376(14) . ?
N3 C1 1.402(15) . ?
N3 C9 1.404(15) . ?
N4 C3 1.413(13) . ?
N4 C10 1.408(14) . ?
N5 C28 1.353(13) . ?
N5 C31 1.407(13) . ?
N6 C30 1.329(13) . ?
N6 C42 1.394(14) . ?
N7 C28 1.425(12) . ?
N7 C36 1.414(13) . ?
N8 C30 1.392(13) . ?
N8 C37 1.387(13) . ?
C1 C2 1.389(15) . ?
C2 C3 1.394(15) . ?
C4 C5 1.373(17) . ?
C4 C9 1.378(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(18) . ?
C10 C11 1.371(15) . ?
C10 C15 1.442(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(16) . ?
C16 H16 1.0000 . ?
C16 C17 1.53(2) . ?
C16 C18 1.49(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.54(2) . ?
C19 C21 1.51(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.522(17) . ?
C22 C24 1.543(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.515(15) . ?
C25 C27 1.552(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.356(15) . ?
C29 C30 1.426(14) . ?
C31 C32 1.366(14) . ?
C31 C36 1.430(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.355(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(14) . ?
C37 C38 1.378(15) . ?
C37 C42 1.398(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.415(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.364(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(15) . ?
C43 H43 1.0000 . ?
C43 C44 1.527(17) . ?
C43 C45 1.534(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.514(17) . ?
C46 C48 1.497(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.511(18) . ?
C49 C51 1.533(17) . ?
C50 H50B 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.540(16) . ?
C52 C54 1.531(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.43(2) . ?
C2S H2S 1.0000 . ?
C2S C3S 1.48(2) . ?
C2S C6S 1.58(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.58(2) . ?
C4S C5S 1.43(2) . ?
C4S C7S 1.50(2) . ?
C4S C8S 1.46(2) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S C10S 1.38(2) . ?
C9S C14S 1.40(2) . ?
C9S C15S 1.50(2) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.53(2) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.28(2) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.40(2) . ?
C13S H13S 0.9500 . ?
C13S C14S 1.40(2) . ?
C14S H14S 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C16S C17S 1.42(3) . ?
C16S C21S 1.33(3) . ?
C16S C22S 1.50(3) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.38(3) . ?
C18S H18S 0.9500 . ?
C18S C19S 1.41(3) . ?
C19S H19S 0.9500 . ?
C19S C20S 1.37(3) . ?
C20S H20S 0.9500 . ?
C20S C21S 1.42(3) . ?
C21S H21S 0.9500 . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 98.92(12) . . ?
P2 Pd1 Cl1 95.15(11) . . ?
P2 Pd1 P1 165.80(11) . . ?
C2 Pd1 Cl1 176.6(3) . . ?
C2 Pd1 P1 82.8(3) . . ?
C2 Pd1 P2 83.0(3) . . ?
P3 Pd2 Cl2 98.52(10) . . ?
P3 Pd2 P4 165.14(10) . . ?
P4 Pd2 Cl2 95.99(10) . . ?
C29 Pd2 Cl2 178.1(3) . . ?
C29 Pd2 P3 82.2(3) . . ?
C29 Pd2 P4 83.4(3) . . ?
N1 Zn1 N6 104.2(4) . . ?
N2 Zn1 N1 93.9(4) . . ?
N2 Zn1 N6 115.9(3) . . ?
N5 Zn1 N1 121.8(4) . . ?
N5 Zn1 N2 125.6(4) . . ?
N5 Zn1 N6 95.1(4) . . ?
N3 P1 Pd1 101.5(4) . . ?
N3 P1 C16 103.5(6) . . ?
N3 P1 C19 104.0(6) . . ?
C16 P1 Pd1 117.9(5) . . ?
C19 P1 Pd1 119.1(5) . . ?
C19 P1 C16 108.2(6) . . ?
N4 P2 Pd1 102.8(3) . . ?
N4 P2 C22 106.2(5) . . ?
N4 P2 C25 104.5(5) . . ?
C22 P2 Pd1 112.3(4) . . ?
C22 P2 C25 109.6(5) . . ?
C25 P2 Pd1 120.1(4) . . ?
N7 P3 Pd2 101.2(3) . . ?
N7 P3 C43 102.3(5) . . ?
N7 P3 C46 104.8(5) . . ?
C43 P3 Pd2 118.3(4) . . ?
C46 P3 Pd2 119.7(4) . . ?
C46 P3 C43 107.8(6) . . ?
N8 P4 Pd2 101.5(3) . . ?
N8 P4 C49 104.6(5) . . ?
N8 P4 C52 107.4(5) . . ?
C49 P4 Pd2 121.9(4) . . ?
C52 P4 Pd2 112.3(4) . . ?
C52 P4 C49 107.8(6) . . ?
C1 N1 Zn1 120.1(7) . . ?
C1 N1 C4 107.0(10) . . ?
C4 N1 Zn1 130.7(8) . . ?
C3 N2 Zn1 118.9(7) . . ?
C3 N2 C15 108.3(8) . . ?
C15 N2 Zn1 131.1(7) . . ?
C1 N3 P1 115.3(8) . . ?
C1 N3 C9 107.1(10) . . ?
C9 N3 P1 137.3(9) . . ?
C3 N4 P2 113.9(7) . . ?
C10 N4 P2 137.2(7) . . ?
C10 N4 C3 108.7(8) . . ?
C28 N5 Zn1 120.0(7) . . ?
C28 N5 C31 107.6(8) . . ?
C31 N5 Zn1 131.6(7) . . ?
C30 N6 Zn1 122.0(7) . . ?
C30 N6 C42 106.9(8) . . ?
C42 N6 Zn1 131.0(7) . . ?
C28 N7 P3 115.6(7) . . ?
C36 N7 P3 134.6(7) . . ?
C36 N7 C28 108.8(8) . . ?
C30 N8 P4 115.2(7) . . ?
C37 N8 P4 137.1(7) . . ?
C37 N8 C30 107.7(8) . . ?
N1 C1 N3 110.0(9) . . ?
N1 C1 C2 130.5(11) . . ?
C2 C1 N3 119.5(10) . . ?
C1 C2 Pd1 120.7(8) . . ?
C1 C2 C3 119.9(10) . . ?
C3 C2 Pd1 119.5(7) . . ?
N2 C3 N4 108.7(9) . . ?
N2 C3 C2 130.9(9) . . ?
C2 C3 N4 120.2(9) . . ?
C5 C4 N1 128.6(13) . . ?
C5 C4 C9 121.8(12) . . ?
C9 C4 N1 109.5(10) . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.0(14) . . ?
C6 C5 H5 122.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(13) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 118.1 . . ?
C6 C7 C8 123.8(13) . . ?
C8 C7 H7 118.1 . . ?
C7 C8 H8 122.5 . . ?
C9 C8 C7 115.1(15) . . ?
C9 C8 H8 122.5 . . ?
C4 C9 N3 106.3(10) . . ?
C4 C9 C8 122.9(13) . . ?
C8 C9 N3 130.7(14) . . ?
N4 C10 C15 104.4(9) . . ?
C11 C10 N4 133.6(10) . . ?
C11 C10 C15 121.9(10) . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.2(10) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(11) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(11) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(10) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C10 109.7(9) . . ?
N2 C15 C14 131.4(10) . . ?
C14 C15 C10 118.8(10) . . ?
P1 C16 H16 108.7 . . ?
C17 C16 P1 105.1(10) . . ?
C17 C16 H16 108.7 . . ?
C18 C16 P1 111.3(10) . . ?
C18 C16 H16 108.7 . . ?
C18 C16 C17 114.1(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 109.2 . . ?
C20 C19 P1 109.6(11) . . ?
C20 C19 H19 109.2 . . ?
C21 C19 P1 110.7(10) . . ?
C21 C19 H19 109.2 . . ?
C21 C19 C20 109.1(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22 106.8 . . ?
C23 C22 P2 116.3(8) . . ?
C23 C22 H22 106.8 . . ?
C23 C22 C24 110.4(10) . . ?
C24 C22 P2 109.0(8) . . ?
C24 C22 H22 106.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25 109.0 . . ?
C26 C25 P2 108.2(8) . . ?
C26 C25 H25 109.0 . . ?
C26 C25 C27 111.2(10) . . ?
C27 C25 P2 110.4(7) . . ?
C27 C25 H25 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 N7 109.1(8) . . ?
N5 C28 C29 132.7(9) . . ?
C29 C28 N7 118.1(9) . . ?
C28 C29 Pd2 121.8(7) . . ?
C28 C29 C30 120.5(10) . . ?
C30 C29 Pd2 117.6(7) . . ?
N6 C30 N8 110.4(9) . . ?
N6 C30 C29 128.7(10) . . ?
N8 C30 C29 121.0(9) . . ?
N5 C31 C36 110.1(9) . . ?
C32 C31 N5 132.8(9) . . ?
C32 C31 C36 116.9(9) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(10) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(10) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(11) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.7(10) . . ?
C36 C35 H35 121.1 . . ?
N7 C36 C31 104.3(8) . . ?
C35 C36 N7 133.9(10) . . ?
C35 C36 C31 121.8(9) . . ?
N8 C37 C42 105.7(9) . . ?
C38 C37 N8 134.2(10) . . ?
C38 C37 C42 120.2(10) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(11) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(10) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(10) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.1(10) . . ?
C42 C41 H41 120.9 . . ?
N6 C42 C37 109.3(9) . . ?
N6 C42 C41 129.4(10) . . ?
C41 C42 C37 121.2(10) . . ?
P3 C43 H43 108.7 . . ?
C44 C43 P3 109.8(7) . . ?
C44 C43 H43 108.7 . . ?
C44 C43 C45 111.2(10) . . ?
C45 C43 P3 109.9(9) . . ?
C45 C43 H43 108.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P3 C46 H46 107.8 . . ?
C47 C46 P3 112.7(9) . . ?
C47 C46 H46 107.8 . . ?
C48 C46 P3 109.6(9) . . ?
C48 C46 H46 107.8 . . ?
C48 C46 C47 110.9(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P4 C49 H49 108.1 . . ?
C50 C49 P4 109.5(8) . . ?
C50 C49 H49 108.1 . . ?
C50 C49 C51 112.4(11) . . ?
C51 C49 P4 110.5(9) . . ?
C51 C49 H49 108.1 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50B C50 H50A 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P4 C52 H52 106.7 . . ?
C53 C52 P4 116.1(10) . . ?
C53 C52 H52 106.7 . . ?
C54 C52 P4 110.3(8) . . ?
C54 C52 H52 106.7 . . ?
C54 C52 C53 109.8(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2S 107.4 . . ?
C1S C2S C3S 111.8(16) . . ?
C1S C2S C6S 111.2(16) . . ?
C3S C2S H2S 107.4 . . ?
C3S C2S C6S 111.4(15) . . ?
C6S C2S H2S 107.4 . . ?
C2S C3S H3SA 106.8 . . ?
C2S C3S H3SB 106.8 . . ?
C2S C3S C4S 122.2(15) . . ?
H3SA C3S H3SB 106.6 . . ?
C4S C3S H3SA 106.8 . . ?
C4S C3S H3SB 106.8 . . ?
C5S C4S C3S 108.9(16) . . ?
C5S C4S C7S 109.4(16) . . ?
C5S C4S C8S 108.2(15) . . ?
C7S C4S C3S 108.6(13) . . ?
C8S C4S C3S 109.8(15) . . ?
C8S C4S C7S 111.8(16) . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C2S C6S H6SA 109.5 . . ?
C2S C6S H6SB 109.5 . . ?
C2S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C4S C7S H7SA 109.5 . . ?
C4S C7S H7SB 109.5 . . ?
C4S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C4S C8S H8SA 109.5 . . ?
C4S C8S H8SB 109.5 . . ?
C4S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C10S C9S C14S 118.0(13) . . ?
C10S C9S C15S 123.8(16) . . ?
C14S C9S C15S 118.1(16) . . ?
C9S C10S H10S 117.3 . . ?
C9S C10S C11S 125.3(12) . . ?
C11S C10S H10S 117.3 . . ?
C10S C11S H11S 125.5 . . ?
C12S C11S C10S 109.1(12) . . ?
C12S C11S H11S 125.5 . . ?
C11S C12S H12S 114.9 . . ?
C11S C12S C13S 130.3(15) . . ?
C13S C12S H12S 114.9 . . ?
C12S C13S H13S 120.6 . . ?
C14S C13S C12S 118.7(14) . . ?
C14S C13S H13S 120.6 . . ?
C9S C14S C13S 118.5(13) . . ?
C9S C14S H14S 120.7 . . ?
C13S C14S H14S 120.7 . . ?
C9S C15S H15A 109.5 . . ?
C9S C15S H15B 109.5 . . ?
C9S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C17S C16S C22S 118.2(17) . . ?
C21S C16S C17S 120(2) . . ?
C21S C16S C22S 122(2) . . ?
C16S C17S H17S 120.2 . . ?
C18S C17S C16S 120(2) . . ?
C18S C17S H17S 120.2 . . ?
C17S C18S H18S 119.8 . . ?
C17S C18S C19S 120(2) . . ?
C19S C18S H18S 119.8 . . ?
C18S C19S H19S 120.7 . . ?
C20S C19S C18S 118.6(19) . . ?
C20S C19S H19S 120.7 . . ?
C19S C20S H20S 119.5 . . ?
C19S C20S C21S 120.9(18) . . ?
C21S C20S H20S 119.5 . . ?
C16S C21S C20S 120(2) . . ?
C16S C21S H21S 120.0 . . ?
C20S C21S H21S 120.0 . . ?
C16S C22S H22A 109.5 . . ?
C16S C22S H22B 109.5 . . ?
C16S C22S H22C 109.5 . . ?
H22A C22S H22B 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 N3 C1 3.4(8) . . . . ?
Pd1 P1 N3 C9 175.9(11) . . . . ?
Pd1 P1 C16 C17 -44.6(12) . . . . ?
Pd1 P1 C16 C18 79.4(13) . . . . ?
Pd1 P1 C19 C20 -51.6(13) . . . . ?
Pd1 P1 C19 C21 68.7(13) . . . . ?
Pd1 P2 N4 C3 -8.2(7) . . . . ?
Pd1 P2 N4 C10 177.8(10) . . . . ?
Pd1 P2 C22 C23 174.0(7) . . . . ?
Pd1 P2 C22 C24 48.4(9) . . . . ?
Pd1 P2 C25 C26 -47.2(9) . . . . ?
Pd1 P2 C25 C27 74.7(8) . . . . ?
Pd1 C2 C3 N2 179.2(8) . . . . ?
Pd1 C2 C3 N4 -4.2(13) . . . . ?
Pd2 P3 N7 C28 -10.7(8) . . . . ?
Pd2 P3 N7 C36 -178.3(9) . . . . ?
Pd2 P3 C43 C44 55.2(9) . . . . ?
Pd2 P3 C43 C45 -67.4(9) . . . . ?
Pd2 P3 C46 C47 63.8(11) . . . . ?
Pd2 P3 C46 C48 -60.2(11) . . . . ?
Pd2 P4 N8 C30 -9.3(8) . . . . ?
Pd2 P4 N8 C37 170.6(10) . . . . ?
Pd2 P4 C49 C50 -47.5(10) . . . . ?
Pd2 P4 C49 C51 76.9(9) . . . . ?
Pd2 P4 C52 C53 175.4(8) . . . . ?
Pd2 P4 C52 C54 49.7(9) . . . . ?
Pd2 C29 C30 N6 -171.4(9) . . . . ?
Pd2 C29 C30 N8 6.8(14) . . . . ?
Zn1 N1 C1 N3 -166.5(7) . . . . ?
Zn1 N1 C1 C2 16.1(15) . . . . ?
Zn1 N1 C4 C5 -15.2(17) . . . . ?
Zn1 N1 C4 C9 162.4(8) . . . . ?
Zn1 N2 C3 N4 166.6(6) . . . . ?
Zn1 N2 C3 C2 -16.5(14) . . . . ?
Zn1 N2 C15 C10 -166.0(7) . . . . ?
Zn1 N2 C15 C14 18.0(17) . . . . ?
Zn1 N5 C28 N7 171.0(6) . . . . ?
Zn1 N5 C28 C29 -11.1(17) . . . . ?
Zn1 N5 C31 C32 15.1(18) . . . . ?
Zn1 N5 C31 C36 -169.0(7) . . . . ?
Zn1 N6 C30 N8 -180.0(7) . . . . ?
Zn1 N6 C30 C29 -1.5(16) . . . . ?
Zn1 N6 C42 C37 179.5(8) . . . . ?
Zn1 N6 C42 C41 1.7(18) . . . . ?
P1 N3 C1 N1 177.4(7) . . . . ?
P1 N3 C1 C2 -4.9(13) . . . . ?
P1 N3 C9 C4 -175.9(9) . . . . ?
P1 N3 C9 C8 7(2) . . . . ?
P2 N4 C3 N2 -174.1(6) . . . . ?
P2 N4 C3 C2 8.7(12) . . . . ?
P2 N4 C10 C11 -6.1(19) . . . . ?
P2 N4 C10 C15 171.7(9) . . . . ?
P3 N7 C28 N5 -171.5(7) . . . . ?
P3 N7 C28 C29 10.3(13) . . . . ?
P3 N7 C36 C31 169.0(8) . . . . ?
P3 N7 C36 C35 -12.8(19) . . . . ?
P4 N8 C30 N6 -178.5(7) . . . . ?
P4 N8 C30 C29 2.9(13) . . . . ?
P4 N8 C37 C38 0(2) . . . . ?
P4 N8 C37 C42 179.9(9) . . . . ?
N1 C1 C2 Pd1 -178.9(9) . . . . ?
N1 C1 C2 C3 -0.2(17) . . . . ?
N1 C4 C5 C6 178.8(11) . . . . ?
N1 C4 C9 N3 2.3(13) . . . . ?
N1 C4 C9 C8 179.3(11) . . . . ?
N3 P1 C16 C17 66.5(12) . . . . ?
N3 P1 C16 C18 -169.5(12) . . . . ?
N3 P1 C19 C20 -163.6(11) . . . . ?
N3 P1 C19 C21 -43.3(14) . . . . ?
N3 C1 C2 Pd1 4.0(13) . . . . ?
N3 C1 C2 C3 -177.3(9) . . . . ?
N4 P2 C22 C23 62.5(9) . . . . ?
N4 P2 C22 C24 -63.2(9) . . . . ?
N4 P2 C25 C26 67.2(9) . . . . ?
N4 P2 C25 C27 -170.9(8) . . . . ?
N4 C10 C11 C12 179.1(11) . . . . ?
N4 C10 C15 N2 2.6(11) . . . . ?
N4 C10 C15 C14 179.2(9) . . . . ?
N5 C28 C29 Pd2 178.7(9) . . . . ?
N5 C28 C29 C30 2.1(19) . . . . ?
N5 C31 C32 C33 178.8(11) . . . . ?
N5 C31 C36 N7 -0.6(11) . . . . ?
N5 C31 C36 C35 -179.1(10) . . . . ?
N7 P3 C43 C44 -54.9(9) . . . . ?
N7 P3 C43 C45 -177.4(8) . . . . ?
N7 P3 C46 C47 176.3(9) . . . . ?
N7 P3 C46 C48 52.2(12) . . . . ?
N7 C28 C29 Pd2 -3.6(14) . . . . ?
N7 C28 C29 C30 179.8(10) . . . . ?
N8 P4 C49 C50 66.4(9) . . . . ?
N8 P4 C49 C51 -169.2(8) . . . . ?
N8 P4 C52 C53 64.6(10) . . . . ?
N8 P4 C52 C54 -61.1(9) . . . . ?
N8 C37 C38 C39 -177.7(11) . . . . ?
N8 C37 C42 N6 -1.1(12) . . . . ?
N8 C37 C42 C41 176.9(10) . . . . ?
C1 N1 C4 C5 -178.3(11) . . . . ?
C1 N1 C4 C9 -0.7(12) . . . . ?
C1 N3 C9 C4 -3.0(12) . . . . ?
C1 N3 C9 C8 -179.7(13) . . . . ?
C1 C2 C3 N2 0.5(17) . . . . ?
C1 C2 C3 N4 177.1(9) . . . . ?
C3 N2 C15 C10 -1.6(11) . . . . ?
C3 N2 C15 C14 -177.7(11) . . . . ?
C3 N4 C10 C11 179.7(11) . . . . ?
C3 N4 C10 C15 -2.5(11) . . . . ?
C4 N1 C1 N3 -1.3(11) . . . . ?
C4 N1 C1 C2 -178.6(11) . . . . ?
C4 C5 C6 C7 -0.5(18) . . . . ?
C5 C4 C9 N3 -179.8(10) . . . . ?
C5 C4 C9 C8 -2.9(19) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 N3 179.2(12) . . . . ?
C7 C8 C9 C4 3.0(19) . . . . ?
C9 N3 C1 N1 2.7(12) . . . . ?
C9 N3 C1 C2 -179.6(10) . . . . ?
C9 C4 C5 C6 1.5(17) . . . . ?
C10 N4 C3 N2 1.6(11) . . . . ?
C10 N4 C3 C2 -175.6(9) . . . . ?
C10 C11 C12 C13 -1.1(16) . . . . ?
C11 C10 C15 N2 -179.3(9) . . . . ?
C11 C10 C15 C14 -2.7(16) . . . . ?
C11 C12 C13 C14 1.9(17) . . . . ?
C12 C13 C14 C15 -2.9(17) . . . . ?
C13 C14 C15 N2 179.0(11) . . . . ?
C13 C14 C15 C10 3.3(16) . . . . ?
C15 N2 C3 N4 0.0(11) . . . . ?
C15 N2 C3 C2 176.9(10) . . . . ?
C15 C10 C11 C12 1.6(15) . . . . ?
C16 P1 N3 C1 -119.3(9) . . . . ?
C16 P1 N3 C9 53.2(13) . . . . ?
C16 P1 C19 C20 86.7(13) . . . . ?
C16 P1 C19 C21 -152.9(13) . . . . ?
C19 P1 N3 C1 127.7(9) . . . . ?
C19 P1 N3 C9 -59.9(13) . . . . ?
C19 P1 C16 C17 176.4(11) . . . . ?
C19 P1 C16 C18 -59.6(14) . . . . ?
C22 P2 N4 C3 109.9(8) . . . . ?
C22 P2 N4 C10 -64.1(11) . . . . ?
C22 P2 C25 C26 -179.3(8) . . . . ?
C22 P2 C25 C27 -57.5(10) . . . . ?
C25 P2 N4 C3 -134.3(7) . . . . ?
C25 P2 N4 C10 51.7(12) . . . . ?
C25 P2 C22 C23 -49.9(10) . . . . ?
C25 P2 C22 C24 -175.5(8) . . . . ?
C28 N5 C31 C32 -175.8(12) . . . . ?
C28 N5 C31 C36 0.1(12) . . . . ?
C28 N7 C36 C31 0.8(11) . . . . ?
C28 N7 C36 C35 179.1(11) . . . . ?
C28 C29 C30 N6 5.2(18) . . . . ?
C28 C29 C30 N8 -176.5(10) . . . . ?
C30 N6 C42 C37 2.1(12) . . . . ?
C30 N6 C42 C41 -175.7(12) . . . . ?
C30 N8 C37 C38 179.6(12) . . . . ?
C30 N8 C37 C42 -0.2(12) . . . . ?
C31 N5 C28 N7 0.4(11) . . . . ?
C31 N5 C28 C29 178.3(12) . . . . ?
C31 C32 C33 C34 -3.0(17) . . . . ?
C32 C31 C36 N7 176.1(9) . . . . ?
C32 C31 C36 C35 -2.4(15) . . . . ?
C32 C33 C34 C35 2.2(18) . . . . ?
C33 C34 C35 C36 -1.6(17) . . . . ?
C34 C35 C36 N7 -176.2(11) . . . . ?
C34 C35 C36 C31 1.8(16) . . . . ?
C36 N7 C28 N5 -0.8(11) . . . . ?
C36 N7 C28 C29 -179.0(10) . . . . ?
C36 C31 C32 C33 3.0(16) . . . . ?
C37 N8 C30 N6 1.6(12) . . . . ?
C37 N8 C30 C29 -177.0(10) . . . . ?
C37 C38 C39 C40 -0.2(17) . . . . ?
C38 C37 C42 N6 179.0(10) . . . . ?
C38 C37 C42 C41 -2.9(17) . . . . ?
C38 C39 C40 C41 -1.0(18) . . . . ?
C39 C40 C41 C42 0.3(17) . . . . ?
C40 C41 C42 N6 179.3(11) . . . . ?
C40 C41 C42 C37 1.7(17) . . . . ?
C42 N6 C30 N8 -2.2(12) . . . . ?
C42 N6 C30 C29 176.2(11) . . . . ?
C42 C37 C38 C39 2.1(16) . . . . ?
C43 P3 N7 C28 111.8(8) . . . . ?
C43 P3 N7 C36 -55.8(11) . . . . ?
C43 P3 C46 C47 -75.4(11) . . . . ?
C43 P3 C46 C48 160.6(11) . . . . ?
C46 P3 N7 C28 -135.8(8) . . . . ?
C46 P3 N7 C36 56.6(11) . . . . ?
C46 P3 C43 C44 -165.0(8) . . . . ?
C46 P3 C43 C45 72.5(10) . . . . ?
C49 P4 N8 C30 -136.8(8) . . . . ?
C49 P4 N8 C37 43.0(12) . . . . ?
C49 P4 C52 C53 -47.7(11) . . . . ?
C49 P4 C52 C54 -173.3(8) . . . . ?
C52 P4 N8 C30 108.7(8) . . . . ?
C52 P4 N8 C37 -71.4(12) . . . . ?
C52 P4 C49 C50 -179.4(8) . . . . ?
C52 P4 C49 C51 -55.0(9) . . . . ?
C1S C2S C3S C4S -144.7(17) . . . . ?
C2S C3S C4S C5S 174.0(16) . . . . ?
C2S C3S C4S C7S -67(2) . . . . ?
C2S C3S C4S C8S 56(2) . . . . ?
C6S C2S C3S C4S 90(2) . . . . ?
C9S C10S C11S C12S 2.7(19) . . . . ?
C10S C9S C14S C13S -2.2(19) . . . . ?
C10S C11S C12S C13S -2(2) . . . . ?
C11S C12S C13S C14S 0(3) . . . . ?
C12S C13S C14S C9S 3(2) . . . . ?
C14S C9S C10S C11S -1(2) . . . . ?
C15S C9S C10S C11S 175.9(13) . . . . ?
C15S C9S C14S C13S -178.8(14) . . . . ?
C16S C17S C18S C19S 4(3) . . . . ?
C17S C16S C21S C20S 2(3) . . . . ?
C17S C18S C19S C20S -2(3) . . . . ?
C18S C19S C20S C21S 0(3) . . . . ?
C19S C20S C21S C16S 0(3) . . . . ?
C21S C16S C17S C18S -4(3) . . . . ?
C22S C16S C17S C18S 177.6(18) . . . . ?
C22S C16S C21S C20S 180.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT234_yws606              
;
PROBLEM: Large Hirshfeld Difference C20S     --C21S     .       0.26 Ang.  
RESPONSE: The quality of crystal used was poor. The higher angle 
reflections were weak and were omitted during final least square
refinement cycles. Several frames showed slight streaking 
indicating possible disorder. Larger thermal ellipsoids on the 
solvated molecules and some of the peripheral atoms showed
possible disorder. No efforts were made to model the disorder
or add further restraints/constraints.
;
_vrf_PLAT342_yws606              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02037 Ang.  
RESPONSE: The quality of crystal used was poor. The higher angle 
reflections were weak and were omitted during final least square
refinement cycles. Several frames showed slight streaking 
indicating possible disorder. Larger thermal ellipsoids on the 
solvated molecules and some of the peripheral atoms showed
possible disorder. No efforts were made to model the disorder
or add further restraints/constraints.
;
# start Validation Reply Form
_vrf_THETM01_yws606              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The quality of crystal used was poor. The higher angle 
reflections were weak and were omitted during final least square
refinement cycles. Several frames showed slight streaking 
indicating possible disorder. 
;

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_ys601
_database_code_depnum_ccdc_archive 'CCDC 2351195'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 Cl5 N4 P2 Pd Ta, C H2 Cl2'
_chemical_formula_sum            'C28 H38 Cl7 N4 P2 Pd Ta'
_chemical_formula_weight         1028.06
_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'
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'
Ta Ta -0.7052 6.5227 '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                   15.8859(17)
_cell_length_b                   13.9665(15)
_cell_length_c                   16.8035(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.045(3)
_cell_angle_gamma                90
_cell_volume                     3646.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      26.433
_cell_measurement_theta_min      2.168
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.3323
_exptl_absorpt_correction_T_min  0.2397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1017 before and 0.0676 after correction. The Ratio of minimum to maximum transmission is 0.7213. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.248
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            97171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.605
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5913
_reflns_number_total             6415
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.060
_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)+(0.0186P)²+12.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1S-C3S \\sim Cl1T-C3T \\sim Cl2T-C3T \\sim Cl2S-C3S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1T \\sim Cl2T \\sim C3T \\sim Cl1S \\sim Cl2S \\sim C3S: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl1T, Cl2T, C3T, Cl1S, Cl2S, C3S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: Cl1T(0.5) Cl2T(0.5) C3T(0.5) H3TA(0.5) H3TB(0.5) Cl1S(0.5)
 Cl2S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C3T(H3TA,H3TB), C3S(H3SA,H3SB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_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
Ta1 Ta 0.64136(2) 0.85656(2) 0.60568(2) 0.01680(5) Uani 1 1 d . . . . .
Pd1 Pd 0.31672(2) 0.75501(2) 0.63131(2) 0.01109(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63466(7) 0.71545(7) 0.68107(6) 0.0266(2) Uani 1 1 d . . . . .
Cl2 Cl 0.73496(6) 0.77948(8) 0.53326(6) 0.0263(2) Uani 1 1 d . . . . .
Cl3 Cl 0.63829(7) 0.99649(7) 0.52882(6) 0.0262(2) Uani 1 1 d . . . . .
Cl4 Cl 0.75665(7) 0.91241(9) 0.70432(7) 0.0372(3) Uani 1 1 d . . . . .
Cl5 Cl 0.18536(6) 0.69333(7) 0.65274(6) 0.0241(2) Uani 1 1 d . . . . .
P1 P 0.34033(6) 0.85883(7) 0.73886(5) 0.01224(19) Uani 1 1 d . . . . .
P2 P 0.31845(6) 0.67139(7) 0.51432(6) 0.0134(2) Uani 1 1 d . . . . .
N1 N 0.44054(18) 0.9042(2) 0.73361(18) 0.0130(6) Uani 1 1 d . . . . .
N2 N 0.55177(19) 0.9146(2) 0.66880(18) 0.0149(7) Uani 1 1 d . . . . .
N3 N 0.53242(18) 0.8059(2) 0.52284(18) 0.0128(6) Uani 1 1 d . . . . .
N4 N 0.41094(19) 0.7180(2) 0.48961(18) 0.0143(6) Uani 1 1 d . . . . .
C1 C 0.4919(2) 0.9827(3) 0.7683(2) 0.0142(8) Uani 1 1 d . . . . .
C2 C 0.4854(3) 1.0440(3) 0.8314(2) 0.0193(8) Uani 1 1 d . . . . .
H2 H 0.439526 1.038958 0.859497 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5490(3) 1.1131(3) 0.8519(2) 0.0231(9) Uani 1 1 d . . . . .
H3 H 0.547306 1.155690 0.895575 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6152(3) 1.1212(3) 0.8097(3) 0.0244(9) Uani 1 1 d . . . . .
H4 H 0.657327 1.169806 0.825007 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6214(2) 1.0611(3) 0.7467(2) 0.0207(9) Uani 1 1 d . . . . .
H5 H 0.666165 1.068171 0.717505 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5599(2) 0.9895(3) 0.7272(2) 0.0161(8) Uani 1 1 d . . . . .
C7 C 0.4757(2) 0.8691(3) 0.6707(2) 0.0132(7) Uani 1 1 d . . . . .
C8 C 0.4315(2) 0.8007(3) 0.6176(2) 0.0151(8) Uani 1 1 d . . . . .
C9 C 0.4607(2) 0.7757(3) 0.5477(2) 0.0135(8) Uani 1 1 d . . . . .
C10 C 0.5229(2) 0.7750(3) 0.4412(2) 0.0142(8) Uani 1 1 d . . . . .
C11 C 0.5732(3) 0.7927(3) 0.3842(2) 0.0192(8) Uani 1 1 d . . . . .
H11 H 0.622444 0.832892 0.396771 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5493(3) 0.7501(3) 0.3091(2) 0.0234(9) Uani 1 1 d . . . . .
H12 H 0.582527 0.761188 0.269089 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4777(3) 0.6914(3) 0.2908(2) 0.0226(9) Uani 1 1 d . . . . .
H13 H 0.463786 0.661774 0.238877 0.027 Uiso 1 1 calc R . . . .
C14 C 0.4260(3) 0.6747(3) 0.3457(2) 0.0224(9) Uani 1 1 d . . . . .
H14 H 0.376321 0.635267 0.332256 0.027 Uiso 1 1 calc R . . . .
C15 C 0.4492(2) 0.7176(3) 0.4211(2) 0.0164(8) Uani 1 1 d . . . . .
C16 C 0.2718(2) 0.9646(3) 0.7335(2) 0.0171(8) Uani 1 1 d . . . . .
H16 H 0.300189 1.011936 0.775213 0.020 Uiso 1 1 calc R . . . .
C17 C 0.2617(3) 1.0096(3) 0.6491(3) 0.0274(10) Uani 1 1 d . . . . .
H17A H 0.318622 1.019517 0.636618 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.232124 1.071312 0.648210 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.227813 0.966872 0.608386 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.1843(2) 0.9369(3) 0.7514(3) 0.0253(9) Uani 1 1 d . . . . .
H18A H 0.157089 0.888438 0.712185 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.147398 0.993632 0.746952 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.192563 0.910740 0.806653 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.3494(3) 0.8024(3) 0.8386(2) 0.0197(8) Uani 1 1 d . . . . .
H19 H 0.291603 0.774475 0.839325 0.024 Uiso 1 1 calc R . . . .
C20 C 0.3716(3) 0.8686(3) 0.9127(2) 0.0304(10) Uani 1 1 d . . . . .
H20A H 0.431676 0.889292 0.920090 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.363515 0.834113 0.961373 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.333797 0.924763 0.904143 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.4115(3) 0.7183(3) 0.8449(3) 0.0299(10) Uani 1 1 d . . . . .
H21A H 0.393504 0.675979 0.797923 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.411356 0.682659 0.895077 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.469691 0.742269 0.845704 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.3366(3) 0.5426(3) 0.5275(3) 0.0263(10) Uani 1 1 d . . . . .
H22 H 0.288888 0.517092 0.551893 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4197(3) 0.5267(3) 0.5903(3) 0.0382(12) Uani 1 1 d . . . . .
H23A H 0.468735 0.548945 0.568248 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.426465 0.458358 0.603196 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.417409 0.562680 0.639902 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.3353(3) 0.4852(3) 0.4500(3) 0.0403(12) Uani 1 1 d . . . . .
H24A H 0.281363 0.497736 0.410889 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.339507 0.416772 0.463001 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.384061 0.504326 0.426208 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.2338(2) 0.6919(3) 0.4241(2) 0.0234(9) Uani 1 1 d . . . . .
H25 H 0.252615 0.662975 0.376201 0.028 Uiso 1 1 calc R . . . .
C26 C 0.1500(3) 0.6429(4) 0.4333(3) 0.0415(13) Uani 1 1 d . . . . .
H26A H 0.160025 0.574043 0.441643 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.105690 0.653337 0.383989 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.130684 0.670006 0.480267 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.2221(3) 0.7979(3) 0.4095(3) 0.0388(12) Uani 1 1 d . . . . .
H27A H 0.203188 0.827499 0.455611 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.178682 0.808809 0.359586 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.276910 0.826359 0.403648 0.058 Uiso 1 1 calc GR . . . .
Cl1T Cl 0.5526(3) 0.5321(4) 0.8258(3) 0.0465(11) Uani 0.5 1 d D U P A 1
Cl2T Cl 0.5116(5) 0.3838(5) 0.9321(5) 0.0489(15) Uani 0.5 1 d D U P A 1
C3T C 0.5871(9) 0.4715(10) 0.9184(8) 0.044(3) Uani 0.5 1 d D U P A 1
H3TA H 0.594862 0.518032 0.963784 0.053 Uiso 0.5 1 calc R . P A 1
H3TB H 0.643347 0.440709 0.918996 0.053 Uiso 0.5 1 calc R . P A 1
Cl1S Cl 0.5467(4) 0.5277(4) 0.8629(3) 0.0549(13) Uani 0.5 1 d D U P B 2
Cl2S Cl 0.4912(4) 0.3552(4) 0.9332(5) 0.0368(11) Uani 0.5 1 d D U P B 2
C3S C 0.5766(9) 0.4368(8) 0.9355(9) 0.043(3) Uani 0.5 1 d D U P B 2
H3SA H 0.592895 0.465626 0.990411 0.052 Uiso 0.5 1 calc R . P B 2
H3SB H 0.627304 0.402272 0.924334 0.052 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 Cl1 2.3573(10) . ?
Ta1 Cl2 2.3676(10) . ?
Ta1 Cl3 2.3373(10) . ?
Ta1 Cl4 2.3330(11) . ?
Ta1 N2 2.107(3) . ?
Ta1 N3 2.104(3) . ?
Pd1 Cl5 2.3537(9) . ?
Pd1 P1 2.2862(10) . ?
Pd1 P2 2.2917(10) . ?
Pd1 C8 1.991(4) . ?
P1 N1 1.733(3) . ?
P1 C16 1.826(4) . ?
P1 C19 1.831(4) . ?
P2 N4 1.735(3) . ?
P2 C22 1.828(4) . ?
P2 C25 1.827(4) . ?
N1 C1 1.417(5) . ?
N1 C7 1.385(5) . ?
N2 C6 1.421(5) . ?
N2 C7 1.372(5) . ?
N3 C9 1.361(5) . ?
N3 C10 1.416(5) . ?
N4 C9 1.380(5) . ?
N4 C15 1.410(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.402(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.394(5) . ?
C10 C11 1.392(5) . ?
C10 C15 1.401(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(5) . ?
C16 C18 1.532(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.532(6) . ?
C19 C21 1.523(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.524(6) . ?
C22 C24 1.526(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.534(6) . ?
C25 C27 1.506(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cl1T C3T 1.755(10) . ?
Cl2T C3T 1.763(10) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
Cl1S C3S 1.756(10) . ?
Cl2S C3S 1.766(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 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
Cl1 Ta1 Cl2 89.98(4) . . ?
Cl3 Ta1 Cl1 176.30(4) . . ?
Cl3 Ta1 Cl2 92.24(4) . . ?
Cl4 Ta1 Cl1 90.83(4) . . ?
Cl4 Ta1 Cl2 91.90(4) . . ?
Cl4 Ta1 Cl3 92.05(4) . . ?
N2 Ta1 Cl1 86.57(9) . . ?
N2 Ta1 Cl2 175.19(9) . . ?
N2 Ta1 Cl3 91.03(9) . . ?
N2 Ta1 Cl4 91.51(9) . . ?
N3 Ta1 Cl1 87.20(8) . . ?
N3 Ta1 Cl2 91.44(8) . . ?
N3 Ta1 Cl3 89.79(8) . . ?
N3 Ta1 Cl4 176.13(8) . . ?
N3 Ta1 N2 85.05(11) . . ?
P1 Pd1 Cl5 96.64(3) . . ?
P1 Pd1 P2 166.41(4) . . ?
P2 Pd1 Cl5 96.57(4) . . ?
C8 Pd1 Cl5 176.45(11) . . ?
C8 Pd1 P1 83.38(11) . . ?
C8 Pd1 P2 83.63(11) . . ?
N1 P1 Pd1 101.12(10) . . ?
N1 P1 C16 104.22(16) . . ?
N1 P1 C19 107.85(16) . . ?
C16 P1 Pd1 118.44(13) . . ?
C16 P1 C19 109.03(18) . . ?
C19 P1 Pd1 114.79(13) . . ?
N4 P2 Pd1 100.15(11) . . ?
N4 P2 C22 106.15(17) . . ?
N4 P2 C25 104.83(17) . . ?
C22 P2 Pd1 115.30(14) . . ?
C25 P2 Pd1 119.58(14) . . ?
C25 P2 C22 109.0(2) . . ?
C1 N1 P1 135.9(3) . . ?
C7 N1 P1 115.5(2) . . ?
C7 N1 C1 107.4(3) . . ?
C6 N2 Ta1 131.1(2) . . ?
C7 N2 Ta1 121.6(2) . . ?
C7 N2 C6 106.2(3) . . ?
C9 N3 Ta1 121.8(2) . . ?
C9 N3 C10 106.0(3) . . ?
C10 N3 Ta1 130.6(2) . . ?
C9 N4 P2 116.0(2) . . ?
C9 N4 C15 107.5(3) . . ?
C15 N4 P2 136.4(3) . . ?
C2 C1 N1 131.7(3) . . ?
C2 C1 C6 121.7(3) . . ?
C6 C1 N1 106.6(3) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 116.9(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 N2 108.8(3) . . ?
C5 C6 N2 130.7(3) . . ?
C5 C6 C1 120.5(3) . . ?
N1 C7 C8 120.2(3) . . ?
N2 C7 N1 110.5(3) . . ?
N2 C7 C8 129.2(3) . . ?
C7 C8 Pd1 119.8(3) . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 Pd1 119.3(3) . . ?
N3 C9 N4 110.9(3) . . ?
N3 C9 C8 128.9(3) . . ?
N4 C9 C8 120.1(3) . . ?
C11 C10 N3 130.7(3) . . ?
C11 C10 C15 120.4(3) . . ?
C15 C10 N3 108.9(3) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C15 117.3(4) . . ?
C15 C14 H14 121.4 . . ?
C10 C15 N4 106.3(3) . . ?
C14 C15 N4 132.3(4) . . ?
C14 C15 C10 121.3(3) . . ?
P1 C16 H16 108.9 . . ?
C17 C16 P1 109.0(3) . . ?
C17 C16 H16 108.9 . . ?
C17 C16 C18 111.2(3) . . ?
C18 C16 P1 110.0(3) . . ?
C18 C16 H16 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 106.4 . . ?
C20 C19 P1 116.4(3) . . ?
C20 C19 H19 106.4 . . ?
C21 C19 P1 108.7(3) . . ?
C21 C19 H19 106.4 . . ?
C21 C19 C20 111.9(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22 106.6 . . ?
C23 C22 P2 108.6(3) . . ?
C23 C22 H22 106.6 . . ?
C23 C22 C24 111.8(4) . . ?
C24 C22 P2 116.1(3) . . ?
C24 C22 H22 106.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25 108.2 . . ?
C26 C25 P2 110.5(3) . . ?
C26 C25 H25 108.2 . . ?
C27 C25 P2 109.5(3) . . ?
C27 C25 H25 108.2 . . ?
C27 C25 C26 112.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl1T C3T Cl2T 110.8(7) . . ?
Cl1T C3T H3TA 109.5 . . ?
Cl1T C3T H3TB 109.5 . . ?
Cl2T C3T H3TA 109.5 . . ?
Cl2T C3T H3TB 109.5 . . ?
H3TA C3T H3TB 108.1 . . ?
Cl1S C3S Cl2S 110.8(7) . . ?
Cl1S C3S H3SA 109.5 . . ?
Cl1S C3S H3SB 109.5 . . ?
Cl2S C3S H3SA 109.5 . . ?
Cl2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ta1 N2 C6 C1 -162.7(2) . . . . ?
Ta1 N2 C6 C5 16.8(6) . . . . ?
Ta1 N2 C7 N1 162.3(2) . . . . ?
Ta1 N2 C7 C8 -21.4(5) . . . . ?
Ta1 N3 C9 N4 -160.2(2) . . . . ?
Ta1 N3 C9 C8 24.7(5) . . . . ?
Ta1 N3 C10 C11 -20.3(6) . . . . ?
Ta1 N3 C10 C15 159.3(3) . . . . ?
Pd1 P1 N1 C1 166.1(3) . . . . ?
Pd1 P1 N1 C7 0.6(3) . . . . ?
Pd1 P1 C16 C17 -44.3(3) . . . . ?
Pd1 P1 C16 C18 77.9(3) . . . . ?
Pd1 P1 C19 C20 175.8(3) . . . . ?
Pd1 P1 C19 C21 48.3(3) . . . . ?
Pd1 P2 N4 C9 8.9(3) . . . . ?
Pd1 P2 N4 C15 -166.5(4) . . . . ?
Pd1 P2 C22 C23 -54.9(3) . . . . ?
Pd1 P2 C22 C24 178.2(3) . . . . ?
Pd1 P2 C25 C26 -75.9(3) . . . . ?
Pd1 P2 C25 C27 48.0(4) . . . . ?
Pd1 C8 C9 N3 173.4(3) . . . . ?
Pd1 C8 C9 N4 -1.4(5) . . . . ?
P1 N1 C1 C2 12.7(6) . . . . ?
P1 N1 C1 C6 -169.2(3) . . . . ?
P1 N1 C7 N2 175.7(2) . . . . ?
P1 N1 C7 C8 -1.0(4) . . . . ?
P2 N4 C9 N3 178.3(2) . . . . ?
P2 N4 C9 C8 -6.1(5) . . . . ?
P2 N4 C15 C10 176.6(3) . . . . ?
P2 N4 C15 C14 -2.4(7) . . . . ?
N1 P1 C16 C17 67.0(3) . . . . ?
N1 P1 C16 C18 -170.8(3) . . . . ?
N1 P1 C19 C20 64.0(3) . . . . ?
N1 P1 C19 C21 -63.5(3) . . . . ?
N1 C1 C2 C3 178.3(4) . . . . ?
N1 C1 C6 N2 -1.3(4) . . . . ?
N1 C1 C6 C5 179.1(3) . . . . ?
N1 C7 C8 Pd1 0.9(5) . . . . ?
N1 C7 C8 C9 170.7(3) . . . . ?
N2 C7 C8 Pd1 -175.1(3) . . . . ?
N2 C7 C8 C9 -5.3(6) . . . . ?
N3 C10 C11 C12 178.0(4) . . . . ?
N3 C10 C15 N4 3.2(4) . . . . ?
N3 C10 C15 C14 -177.6(3) . . . . ?
N4 P2 C22 C23 55.0(3) . . . . ?
N4 P2 C22 C24 -71.9(4) . . . . ?
N4 P2 C25 C26 173.0(3) . . . . ?
N4 P2 C25 C27 -63.1(3) . . . . ?
C1 N1 C7 N2 6.2(4) . . . . ?
C1 N1 C7 C8 -170.5(3) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C1 C6 N2 177.0(3) . . . . ?
C2 C1 C6 C5 -2.6(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 N2 -176.5(4) . . . . ?
C4 C5 C6 C1 3.0(6) . . . . ?
C6 N2 C7 N1 -6.9(4) . . . . ?
C6 N2 C7 C8 169.4(4) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C7 N1 C1 C2 179.0(4) . . . . ?
C7 N1 C1 C6 -2.9(4) . . . . ?
C7 N2 C6 C1 5.0(4) . . . . ?
C7 N2 C6 C5 -175.5(4) . . . . ?
C7 C8 C9 N3 3.5(6) . . . . ?
C7 C8 C9 N4 -171.2(3) . . . . ?
C9 N3 C10 C11 174.1(4) . . . . ?
C9 N3 C10 C15 -6.2(4) . . . . ?
C9 N4 C15 C10 0.9(4) . . . . ?
C9 N4 C15 C14 -178.1(4) . . . . ?
C10 N3 C9 N4 6.9(4) . . . . ?
C10 N3 C9 C8 -168.2(4) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C10 C15 N4 -177.1(3) . . . . ?
C11 C10 C15 C14 2.1(6) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 N4 178.3(4) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C15 N4 C9 N3 -5.0(4) . . . . ?
C15 N4 C9 C8 170.6(3) . . . . ?
C15 C10 C11 C12 -1.7(5) . . . . ?
C16 P1 N1 C1 42.7(4) . . . . ?
C16 P1 N1 C7 -122.8(3) . . . . ?
C16 P1 C19 C20 -48.6(4) . . . . ?
C16 P1 C19 C21 -176.1(3) . . . . ?
C19 P1 N1 C1 -73.1(4) . . . . ?
C19 P1 N1 C7 121.4(3) . . . . ?
C19 P1 C16 C17 -178.0(3) . . . . ?
C19 P1 C16 C18 -55.8(3) . . . . ?
C22 P2 N4 C9 -111.3(3) . . . . ?
C22 P2 N4 C15 73.3(4) . . . . ?
C22 P2 C25 C26 59.7(3) . . . . ?
C22 P2 C25 C27 -176.4(3) . . . . ?
C25 P2 N4 C9 133.4(3) . . . . ?
C25 P2 N4 C15 -42.0(4) . . . . ?
C25 P2 C22 C23 167.4(3) . . . . ?
C25 P2 C22 C24 40.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
