# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1587699'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_shelxl              
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.699 Note  
RESPONSE: The crystal diffracted poorly.
The program Platon squeeze was used.
;
_vrf_PLAT112_shelxl              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. ...  
RESPONSE: H-atoms and disordered atoms are not taken 
into account in the tests.
;
_vrf_PLAT413_shelxl              
;
PROBLEM: Short Inter XH3 .. XHn     H304   ..  H46A    ..       1.97 Ang.  
RESPONSE: The structure contains more disorders. The short contacts are
between two H atoms from disorders.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H35 Cl N3 Pd Sb, 0.25(C7 H8)'
_chemical_formula_sum            'C26.75 H37 Cl N3 Pd Sb'
_chemical_formula_weight         664.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4060(11)
_cell_length_b                   15.3330(8)
_cell_length_c                   18.462(2)
_cell_angle_alpha                76.301(8)
_cell_angle_beta                 75.302(9)
_cell_angle_gamma                88.858(7)
_cell_volume                     2765.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    53912
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             1330
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.742
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.127
-1 0 0 0.081
0 1 0 0.209
0 -1 0 0.152
0 0 1 0.054
0 0 -1 0.059
-1 0 -1 0.078
1 1 0 0.128
-1 -1 0 0.116
-1 1 0 0.152


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            53711
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12626
_reflns_number_gt                9391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+17.4643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12626
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb2 Sb 0.65496(4) 0.54021(2) 0.21808(2) 0.01879(9) Uani 1 1 d . . . . .
Sb1 Sb 0.22067(4) -0.00286(2) 0.26066(2) 0.01937(9) Uani 1 1 d . . . . .
Pd2 Pd 0.78788(4) 0.67074(3) 0.22797(2) 0.01676(10) Uani 1 1 d . . . . .
Pd1 Pd 0.33377(4) 0.13443(3) 0.27565(2) 0.01868(10) Uani 1 1 d . . . . .
Cl2 Cl 0.94830(15) 0.67155(10) 0.11009(9) 0.0311(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16717(16) 0.15555(10) 0.38478(9) 0.0323(3) Uani 1 1 d . . . . .
N1 N 0.1265(5) 0.0836(3) 0.1579(3) 0.0235(10) Uani 1 1 d . . . . .
N5 N 0.8372(5) 0.4430(3) 0.2187(3) 0.0208(10) Uani 1 1 d . . . . .
N2 N 0.1772(5) -0.0803(3) 0.3906(3) 0.0213(10) Uani 1 1 d . . . . .
N6 N 0.8936(5) 0.7807(3) 0.2468(3) 0.0236(10) Uani 1 1 d . . . . .
C101 C 0.7167(5) 0.5184(3) 0.1069(3) 0.0195(11) Uani 1 1 d . . . . .
N3 N 0.4353(5) 0.2634(3) 0.2590(3) 0.0308(12) Uani 1 1 d . . . . .
C1 C 0.0202(5) 0.0130(4) 0.3085(3) 0.0214(11) Uani 1 1 d . . . . .
C117 C 0.6716(6) 0.6712(4) 0.3334(3) 0.0219(12) Uani 1 1 d . . . . .
N4 N 0.5212(5) 0.6328(3) 0.1392(3) 0.0240(10) Uani 1 1 d . . . . .
C105 C 0.8549(6) 0.4401(4) 0.0196(4) 0.0289(13) Uani 1 1 d . . . . .
H105 H 0.9236 0.4017 0.0088 0.035 Uiso 1 1 d R U . . .
C17 C 0.4941(6) 0.1208(4) 0.1943(3) 0.0243(12) Uani 1 1 d . . . . .
C25 C 0.3440(8) 0.3361(5) 0.2752(6) 0.058(2) Uani 1 1 d . . . . .
H25A H 0.2803 0.3146 0.3239 0.070 Uiso 1 1 d R U . . .
H25B H 0.2982 0.3543 0.2353 0.070 Uiso 1 1 d R U . . .
H25C H 0.3950 0.3864 0.2774 0.070 Uiso 1 1 d R U . . .
C113 C 0.9010(6) 0.4089(4) 0.2832(3) 0.0265(13) Uani 1 1 d . . . . .
C120 C 0.5586(7) 0.6885(4) 0.4855(3) 0.0315(14) Uani 1 1 d . . . . .
H120 H 0.5214 0.6939 0.5355 0.038 Uiso 1 1 d R U . . .
C119 C 0.6494(6) 0.7522(4) 0.4350(4) 0.0295(14) Uani 1 1 d . . . . .
H119 H 0.6758 0.7998 0.4519 0.035 Uiso 1 1 d R U . . .
C6 C -0.0346(6) -0.0271(4) 0.3866(3) 0.0222(12) Uani 1 1 d . . . . .
C13 C 0.2765(6) -0.1339(4) 0.4247(3) 0.0233(12) Uani 1 1 d . . . . .
C2 C -0.0610(6) 0.0573(4) 0.2632(4) 0.0248(12) Uani 1 1 d . . . . .
C102 C 0.6487(6) 0.5545(4) 0.0517(3) 0.0223(12) Uani 1 1 d . . . . .
C12 C 0.0559(6) -0.0761(4) 0.4275(3) 0.0230(12) Uani 1 1 d . . . . .
H12 H 0.0270 -0.1037 0.4798 0.028 Uiso 1 1 d R U . . .
C5 C -0.1696(6) -0.0214(4) 0.4191(4) 0.0258(13) Uani 1 1 d . . . . .
H5 H -0.2055 -0.0478 0.4711 0.031 Uiso 1 1 d R U . . .
C4 C -0.2494(6) 0.0228(4) 0.3740(4) 0.0321(15) Uani 1 1 d . . . . .
H4 H -0.3392 0.0270 0.3967 0.039 Uiso 1 1 d R U . . .
C104 C 0.7883(7) 0.4763(4) -0.0356(4) 0.0311(14) Uani 1 1 d . . . . .
H104 H 0.8141 0.4629 -0.0836 0.037 Uiso 1 1 d R U . . .
C3 C -0.1973(6) 0.0621(4) 0.2959(4) 0.0292(14) Uani 1 1 d . . . . .
H3 H -0.2524 0.0907 0.2659 0.035 Uiso 1 1 d R U . . .
C118 C 0.7032(6) 0.7461(4) 0.3595(3) 0.0242(12) Uani 1 1 d . . . . .
C18 C 0.5649(6) 0.2020(4) 0.1547(4) 0.0303(14) Uani 1 1 d . . . . .
C121 C 0.5206(6) 0.6171(4) 0.4609(3) 0.0267(13) Uani 1 1 d . . . . .
H121 H 0.4580 0.5741 0.4947 0.032 Uiso 1 1 d R U . . .
C106 C 0.8187(5) 0.4605(4) 0.0914(3) 0.0201(11) Uani 1 1 d . . . . .
C23 C 0.5077(7) 0.2852(4) 0.1767(4) 0.0369(16) Uani 1 1 d . . . . .
H23A H 0.5788 0.3296 0.1676 0.044 Uiso 1 1 d R U . . .
H23B H 0.4478 0.3104 0.1453 0.044 Uiso 1 1 d R U . . .
C103 C 0.6846(6) 0.5325(4) -0.0202(4) 0.0303(14) Uani 1 1 d . . . . .
H103 H 0.6390 0.5554 -0.0574 0.036 Uiso 1 1 d R U . . .
C112 C 0.8812(6) 0.4247(4) 0.1534(4) 0.0246(12) Uani 1 1 d . . . . .
H112 H 0.9537 0.3884 0.1455 0.029 Uiso 1 1 d R U . . .
C123 C 0.7946(6) 0.8186(4) 0.3023(4) 0.0288(13) Uani 1 1 d . . . . .
123A H 0.7437 0.8619 0.2748 0.035 Uiso 1 1 d R U . . .
123B H 0.8397 0.8497 0.3294 0.035 Uiso 1 1 d R U . . .
C22 C 0.5515(6) 0.0432(5) 0.1753(4) 0.0289(13) Uani 1 1 d . . . . .
H22 H 0.5103 -0.0123 0.2027 0.035 Uiso 1 1 d R U . . .
C122 C 0.5775(6) 0.6094(4) 0.3866(3) 0.0231(12) Uani 1 1 d . . . . .
H122 H 0.5513 0.5601 0.3718 0.028 Uiso 1 1 d R U . . .
C14 C 0.2191(7) -0.1855(4) 0.5081(4) 0.0333(14) Uani 1 1 d . . . . .
H14A H 0.1899 -0.1437 0.5396 0.040 Uiso 1 1 d R U . . .
H14B H 0.2865 -0.2214 0.5262 0.040 Uiso 1 1 d R U . . .
H14C H 0.1452 -0.2238 0.5110 0.040 Uiso 1 1 d R U . . .
C107 C 0.5443(6) 0.6153(4) 0.0727(3) 0.0251(12) Uani 1 1 d . . . . .
H107 H 0.4944 0.6409 0.0385 0.030 Uiso 1 1 d R U . . .
C7 C 0.0031(6) 0.0928(4) 0.1821(4) 0.0282(13) Uani 1 1 d . . . . .
H7 H -0.0457 0.1219 0.1484 0.034 Uiso 1 1 d R U . . .
C8 C 0.1977(7) 0.1171(5) 0.0739(3) 0.0332(15) Uani 1 1 d . . . . .
C110 C 0.3386(7) 0.6497(5) 0.2437(4) 0.0404(17) Uani 1 1 d . . . . .
110A H 0.2994 0.5946 0.2413 0.049 Uiso 1 1 d R U . . .
110B H 0.2697 0.6881 0.2613 0.049 Uiso 1 1 d R U . . .
110C H 0.3943 0.6368 0.2789 0.049 Uiso 1 1 d R U . . .
C108 C 0.4219(6) 0.6969(4) 0.1635(4) 0.0266(13) Uani 1 1 d . . . . .
C124 C 0.9965(6) 0.7379(5) 0.2839(4) 0.0355(15) Uani 1 1 d . . . . .
124A H 1.0519 0.7047 0.2508 0.043 Uiso 1 1 d R U . . .
124B H 0.9550 0.6978 0.3324 0.043 Uiso 1 1 d R U . . .
124C H 1.0499 0.7831 0.2922 0.043 Uiso 1 1 d R U . . .
C15 C 0.3913(6) -0.0698(4) 0.4192(4) 0.0295(13) Uani 1 1 d . . . . .
H15A H 0.4334 -0.0438 0.3659 0.035 Uiso 1 1 d R U . . .
H15B H 0.4550 -0.1022 0.4436 0.035 Uiso 1 1 d R U . . .
H15C H 0.3573 -0.0230 0.4444 0.035 Uiso 1 1 d R U . . .
C115 C 0.8042(7) 0.4196(5) 0.3569(4) 0.0365(16) Uani 1 1 d . . . . .
115A H 0.7886 0.4822 0.3534 0.044 Uiso 1 1 d R U . . .
115B H 0.8403 0.3957 0.4001 0.044 Uiso 1 1 d R U . . .
115C H 0.7218 0.3879 0.3636 0.044 Uiso 1 1 d R U . . .
C111 C 0.5006(6) 0.7778(4) 0.1688(4) 0.0323(14) Uani 1 1 d . . . . .
111A H 0.5457 0.7593 0.2090 0.039 Uiso 1 1 d R U . . .
111B H 0.4413 0.8243 0.1802 0.039 Uiso 1 1 d R U . . .
111C H 0.5648 0.8002 0.1205 0.039 Uiso 1 1 d R U . . .
C20 C 0.7315(7) 0.1276(7) 0.0778(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.8095 0.1296 0.0392 0.061 Uiso 1 1 d R U . . .
C19 C 0.6813(7) 0.2054(6) 0.0970(4) 0.0412(17) Uani 1 1 d . . . . .
H19 H 0.7246 0.2603 0.0700 0.049 Uiso 1 1 d R U . . .
C16 C 0.3271(7) -0.2006(4) 0.3755(4) 0.0326(14) Uani 1 1 d . . . . .
H16A H 0.2543 -0.2393 0.3773 0.039 Uiso 1 1 d R U . . .
H16B H 0.3933 -0.2360 0.3953 0.039 Uiso 1 1 d R U . . .
H16C H 0.3654 -0.1687 0.3231 0.039 Uiso 1 1 d R U . . .
C125 C 0.9573(7) 0.8508(4) 0.1788(4) 0.0332(15) Uani 1 1 d . . . . .
125A H 0.8899 0.8811 0.1564 0.040 Uiso 1 1 d R U . . .
125B H 1.0160 0.8236 0.1420 0.040 Uiso 1 1 d R U . . .
125C H 1.0071 0.8933 0.1928 0.040 Uiso 1 1 d R U . . .
C24 C 0.5273(7) 0.2534(5) 0.3082(4) 0.0414(17) Uani 1 1 d . . . . .
H24A H 0.5725 0.3101 0.3005 0.050 Uiso 1 1 d R U . . .
H24B H 0.5911 0.2101 0.2945 0.050 Uiso 1 1 d R U . . .
H24C H 0.4795 0.2331 0.3613 0.050 Uiso 1 1 d R U . . .
C114 C 0.9365(8) 0.3106(5) 0.2905(4) 0.0420(17) Uani 1 1 d . . . . .
114A H 0.8584 0.2759 0.2941 0.050 Uiso 1 1 d R U . . .
114B H 0.9674 0.2891 0.3361 0.050 Uiso 1 1 d R U . . .
114C H 1.0047 0.3048 0.2460 0.050 Uiso 1 1 d R U . . .
C9 C 0.1122(8) 0.1118(6) 0.0203(4) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.1664 0.1187 -0.0314 0.061 Uiso 1 1 d R U . . .
H9B H 0.0496 0.1586 0.0216 0.061 Uiso 1 1 d R U . . .
H9C H 0.0650 0.0544 0.0371 0.061 Uiso 1 1 d R U . . .
C21 C 0.6684(7) 0.0463(6) 0.1179(4) 0.0416(18) Uani 1 1 d . . . . .
H21 H 0.7024 -0.0066 0.1060 0.050 Uiso 1 1 d R U . . .
C109 C 0.3346(7) 0.7288(5) 0.1086(4) 0.0401(17) Uani 1 1 d . . . . .
109A H 0.3881 0.7615 0.0596 0.048 Uiso 1 1 d R U . . .
109B H 0.2691 0.7671 0.1299 0.048 Uiso 1 1 d R U . . .
109C H 0.2909 0.6778 0.1019 0.048 Uiso 1 1 d R U . . .
C116 C 1.0260(7) 0.4689(5) 0.2680(5) 0.0439(18) Uani 1 1 d . . . . .
116A H 1.0821 0.4710 0.2175 0.053 Uiso 1 1 d R U . . .
116B H 1.0736 0.4446 0.3061 0.053 Uiso 1 1 d R U . . .
116C H 1.0003 0.5285 0.2717 0.053 Uiso 1 1 d R U . . .
C10 C 0.3155(8) 0.0589(7) 0.0571(4) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.3757 0.0660 0.0872 0.067 Uiso 1 1 d R U . . .
H10B H 0.3605 0.0764 0.0033 0.067 Uiso 1 1 d R U . . .
H10C H 0.2848 -0.0029 0.0702 0.067 Uiso 1 1 d R U . . .
C11 C 0.2474(11) 0.2122(6) 0.0626(5) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.3042 0.2128 0.0962 0.087 Uiso 1 1 d R U . . .
H11B H 0.1728 0.2486 0.0753 0.087 Uiso 1 1 d R U . . .
H11C H 0.2963 0.2357 0.0101 0.087 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb2 C101 2.094(5) . ?
Sb2 N5 2.389(5) . ?
Sb2 N4 2.458(5) . ?
Sb2 Pd2 2.5226(6) . ?
Sb1 C1 2.083(6) . ?
Sb1 N2 2.344(5) . ?
Sb1 N1 2.454(5) . ?
Sb1 Pd1 2.5364(6) . ?
Pd2 C117 2.017(6) . ?
Pd2 N6 2.173(5) . ?
Pd2 Cl2 2.3806(15) . ?
Pd1 C17 1.987(6) . ?
Pd1 N3 2.180(5) . ?
Pd1 Cl1 2.3840(15) . ?
N1 C7 1.264(8) . ?
N1 C8 1.508(8) . ?
N5 C112 1.273(7) . ?
N5 C113 1.491(7) . ?
N2 C12 1.282(7) . ?
N2 C13 1.480(7) . ?
N6 C125 1.461(8) . ?
N6 C124 1.476(8) . ?
N6 C123 1.474(7) . ?
C101 C106 1.388(7) . ?
C101 C102 1.389(8) . ?
N3 C24 1.460(9) . ?
N3 C23 1.475(9) . ?
N3 C25 1.486(8) . ?
C1 C2 1.393(8) . ?
C1 C6 1.399(8) . ?
C117 C122 1.388(8) . ?
C117 C118 1.420(8) . ?
N4 C107 1.281(7) . ?
N4 C108 1.472(7) . ?
C105 C104 1.378(9) . ?
C105 C106 1.392(8) . ?
C105 H105 0.9299 . ?
C17 C18 1.400(8) . ?
C17 C22 1.399(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C113 C115 1.515(9) . ?
C113 C114 1.528(8) . ?
C113 C116 1.535(9) . ?
C120 C119 1.369(9) . ?
C120 C121 1.379(9) . ?
C120 H120 0.9300 . ?
C119 C118 1.390(8) . ?
C119 H119 0.9300 . ?
C6 C5 1.391(8) . ?
C6 C12 1.444(8) . ?
C13 C16 1.524(8) . ?
C13 C14 1.527(8) . ?
C13 C15 1.530(8) . ?
C2 C3 1.401(8) . ?
C2 C7 1.450(9) . ?
C102 C103 1.404(8) . ?
C102 C107 1.456(8) . ?
C12 H12 0.9301 . ?
C5 C4 1.380(9) . ?
C5 H5 0.9299 . ?
C4 C3 1.392(9) . ?
C4 H4 0.9300 . ?
C104 C103 1.383(9) . ?
C104 H104 0.9299 . ?
C3 H3 0.9300 . ?
C118 C123 1.493(9) . ?
C18 C19 1.387(9) . ?
C18 C23 1.497(10) . ?
C121 C122 1.382(8) . ?
C121 H121 0.9300 . ?
C106 C112 1.448(8) . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9699 . ?
C103 H103 0.9299 . ?
C112 H112 0.9301 . ?
C123 123A 0.9700 . ?
C123 123B 0.9700 . ?
C22 C21 1.388(9) . ?
C22 H22 0.9300 . ?
C122 H122 0.9299 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C107 H107 0.9299 . ?
C7 H7 0.9301 . ?
C8 C9 1.504(9) . ?
C8 C11 1.506(10) . ?
C8 C10 1.513(10) . ?
C110 C108 1.528(9) . ?
C110 110A 0.9600 . ?
C110 110B 0.9600 . ?
C110 110C 0.9601 . ?
C108 C109 1.518(9) . ?
C108 C111 1.537(9) . ?
C124 124A 0.9601 . ?
C124 124B 0.9599 . ?
C124 124C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9599 . ?
C115 115A 0.9601 . ?
C115 115B 0.9599 . ?
C115 115C 0.9600 . ?
C111 111A 0.9599 . ?
C111 111B 0.9600 . ?
C111 111C 0.9600 . ?
C20 C21 1.372(12) . ?
C20 C19 1.379(11) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C125 125A 0.9600 . ?
C125 125B 0.9600 . ?
C125 125C 0.9600 . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C114 114A 0.9600 . ?
C114 114B 0.9600 . ?
C114 114C 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9599 . ?
C21 H21 0.9300 . ?
C109 109A 0.9600 . ?
C109 109B 0.9600 . ?
C109 109C 0.9600 . ?
C116 116A 0.9598 . ?
C116 116B 0.9600 . ?
C116 116C 0.9600 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?

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
C101 Sb2 N5 73.77(19) . . ?
C101 Sb2 N4 72.38(19) . . ?
N5 Sb2 N4 145.94(16) . . ?
C101 Sb2 Pd2 110.11(14) . . ?
N5 Sb2 Pd2 92.77(11) . . ?
N4 Sb2 Pd2 95.26(11) . . ?
C1 Sb1 N2 74.1(2) . . ?
C1 Sb1 N1 71.9(2) . . ?
N2 Sb1 N1 145.94(17) . . ?
C1 Sb1 Pd1 103.19(14) . . ?
N2 Sb1 Pd1 95.93(11) . . ?
N1 Sb1 Pd1 93.63(11) . . ?
C117 Pd2 N6 83.0(2) . . ?
C117 Pd2 Cl2 172.78(17) . . ?
N6 Pd2 Cl2 91.88(13) . . ?
C117 Pd2 Sb2 92.23(17) . . ?
N6 Pd2 Sb2 175.15(13) . . ?
Cl2 Pd2 Sb2 92.73(4) . . ?
C17 Pd1 N3 81.3(2) . . ?
C17 Pd1 Cl1 170.39(17) . . ?
N3 Pd1 Cl1 93.07(15) . . ?
C17 Pd1 Sb1 90.90(16) . . ?
N3 Pd1 Sb1 166.24(16) . . ?
Cl1 Pd1 Sb1 96.07(4) . . ?
C7 N1 C8 121.4(5) . . ?
C7 N1 Sb1 111.6(4) . . ?
C8 N1 Sb1 126.8(4) . . ?
C112 N5 C113 121.4(5) . . ?
C112 N5 Sb2 111.1(4) . . ?
C113 N5 Sb2 127.4(3) . . ?
C12 N2 C13 123.8(5) . . ?
C12 N2 Sb1 112.6(4) . . ?
C13 N2 Sb1 123.5(3) . . ?
C125 N6 C124 108.9(5) . . ?
C125 N6 C123 111.0(5) . . ?
C124 N6 C123 109.4(5) . . ?
C125 N6 Pd2 117.1(4) . . ?
C124 N6 Pd2 105.1(4) . . ?
C123 N6 Pd2 105.1(3) . . ?
C106 C101 C102 120.3(5) . . ?
C106 C101 Sb2 118.8(4) . . ?
C102 C101 Sb2 120.6(4) . . ?
C24 N3 C23 111.1(5) . . ?
C24 N3 C25 108.9(6) . . ?
C23 N3 C25 109.7(6) . . ?
C24 N3 Pd1 109.6(4) . . ?
C23 N3 Pd1 103.7(4) . . ?
C25 N3 Pd1 113.8(4) . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 Sb1 121.2(4) . . ?
C6 C1 Sb1 118.7(4) . . ?
C122 C117 C118 115.4(5) . . ?
C122 C117 Pd2 132.5(4) . . ?
C118 C117 Pd2 111.8(4) . . ?
C107 N4 C108 122.6(5) . . ?
C107 N4 Sb2 110.7(4) . . ?
C108 N4 Sb2 126.7(4) . . ?
C104 C105 C106 120.1(6) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 120.0 . . ?
C18 C17 C22 116.1(6) . . ?
C18 C17 Pd1 113.5(4) . . ?
C22 C17 Pd1 130.2(5) . . ?
N3 C25 H25A 109.3 . . ?
N3 C25 H25B 110.4 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 108.8 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C113 C115 107.5(5) . . ?
N5 C113 C114 112.2(5) . . ?
C115 C113 C114 110.0(5) . . ?
N5 C113 C116 107.5(5) . . ?
C115 C113 C116 108.8(6) . . ?
C114 C113 C116 110.7(6) . . ?
C119 C120 C121 119.4(6) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 H120 120.3 . . ?
C120 C119 C118 120.9(6) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.8 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 C12 124.2(6) . . ?
C1 C6 C12 115.9(5) . . ?
N2 C13 C16 106.8(5) . . ?
N2 C13 C14 113.1(5) . . ?
C16 C13 C14 109.0(5) . . ?
N2 C13 C15 107.9(5) . . ?
C16 C13 C15 109.4(5) . . ?
C14 C13 C15 110.5(5) . . ?
C1 C2 C3 119.9(6) . . ?
C1 C2 C7 116.1(5) . . ?
C3 C2 C7 123.8(6) . . ?
C101 C102 C103 119.5(5) . . ?
C101 C102 C107 116.5(5) . . ?
C103 C102 C107 124.0(6) . . ?
N2 C12 C6 118.8(5) . . ?
N2 C12 H12 120.5 . . ?
C6 C12 H12 120.7 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 120.0 . . ?
C105 C104 C103 120.7(6) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.9 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.5 . . ?
C119 C118 C117 121.1(6) . . ?
C119 C118 C123 121.4(5) . . ?
C117 C118 C123 117.5(5) . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 C23 121.6(6) . . ?
C17 C18 C23 116.7(5) . . ?
C120 C121 C122 119.7(6) . . ?
C120 C121 H121 119.8 . . ?
C122 C121 H121 120.5 . . ?
C101 C106 C105 119.7(6) . . ?
C101 C106 C112 116.1(5) . . ?
C105 C106 C112 124.1(5) . . ?
N3 C23 C18 109.7(5) . . ?
N3 C23 H23A 109.6 . . ?
C18 C23 H23A 109.6 . . ?
N3 C23 H23B 109.9 . . ?
C18 C23 H23B 109.9 . . ?
H23A C23 H23B 108.2 . . ?
C104 C103 C102 119.6(6) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.5 . . ?
N5 C112 C106 120.0(5) . . ?
N5 C112 H112 119.8 . . ?
C106 C112 H112 120.2 . . ?
N6 C123 C118 110.8(5) . . ?
N6 C123 123A 109.5 . . ?
C118 C123 123A 109.8 . . ?
N6 C123 123B 109.5 . . ?
C118 C123 123B 109.1 . . ?
123A C123 123B 108.0 . . ?
C21 C22 C17 122.3(7) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 118.6 . . ?
C121 C122 C117 123.3(6) . . ?
C121 C122 H122 117.9 . . ?
C117 C122 H122 118.8 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C107 C102 119.3(5) . . ?
N4 C107 H107 120.3 . . ?
C102 C107 H107 120.4 . . ?
N1 C7 C2 119.0(6) . . ?
N1 C7 H7 120.4 . . ?
C2 C7 H7 120.6 . . ?
C9 C8 N1 113.2(6) . . ?
C9 C8 C11 111.2(7) . . ?
N1 C8 C11 107.3(6) . . ?
C9 C8 C10 108.5(6) . . ?
N1 C8 C10 107.3(5) . . ?
C11 C8 C10 109.1(7) . . ?
C108 C110 110A 109.4 . . ?
C108 C110 110B 109.4 . . ?
110A C110 110B 109.5 . . ?
C108 C110 110C 109.6 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
N4 C108 C109 114.2(5) . . ?
N4 C108 C110 106.2(5) . . ?
C109 C108 C110 111.1(6) . . ?
N4 C108 C111 106.1(5) . . ?
C109 C108 C111 109.3(5) . . ?
C110 C108 C111 109.7(5) . . ?
N6 C124 124A 109.0 . . ?
N6 C124 124B 109.6 . . ?
124A C124 124B 109.5 . . ?
N6 C124 124C 109.8 . . ?
124A C124 124C 109.5 . . ?
124B C124 124C 109.5 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C113 C115 115A 109.3 . . ?
C113 C115 115B 109.8 . . ?
115A C115 115B 109.5 . . ?
C113 C115 115C 109.2 . . ?
115A C115 115C 109.5 . . ?
115B C115 115C 109.5 . . ?
C108 C111 111A 109.4 . . ?
C108 C111 111B 109.9 . . ?
111A C111 111B 109.5 . . ?
C108 C111 111C 109.1 . . ?
111A C111 111C 109.5 . . ?
111B C111 111C 109.5 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 120.6 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 120.2 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C125 125A 108.9 . . ?
N6 C125 125B 109.1 . . ?
125A C125 125B 109.5 . . ?
N6 C125 125C 110.4 . . ?
125A C125 125C 109.5 . . ?
125B C125 125C 109.5 . . ?
N3 C24 H24A 109.6 . . ?
N3 C24 H24B 108.8 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 110.0 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C113 C114 114A 108.7 . . ?
C113 C114 114B 109.8 . . ?
114A C114 114B 109.5 . . ?
C113 C114 114C 110.0 . . ?
114A C114 114C 109.5 . . ?
114B C114 114C 109.5 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.0 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 119.9 . . ?
C108 C109 109A 109.8 . . ?
C108 C109 109B 109.2 . . ?
109A C109 109B 109.5 . . ?
C108 C109 109C 109.4 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C113 C116 116A 110.1 . . ?
C113 C116 116B 109.0 . . ?
116A C116 116B 109.5 . . ?
C113 C116 116C 109.3 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.0 . . ?
C8 C11 H11B 109.1 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 110.3 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 228 54 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1587700'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 Cl2 N2 Pt S Sb'
_chemical_formula_sum            'C18 H29 Cl2 N2 Pt S Sb'
_chemical_formula_weight         693.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.7080(7)
_cell_length_b                   15.1261(12)
_cell_length_c                   14.1141(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.630(7)
_cell_angle_gamma                90
_cell_volume                     2234.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    19869
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    7.800
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.150
1 0 1 0.098
1 0 -1 0.041
-1 0 1 0.035
0 1 0 0.101
0 -1 0 0.161
0 1 1 0.074
0 -1 -1 0.141
0 1 -1 0.127
0 -1 1 0.113


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19827
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5119
_reflns_number_gt                4339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0106P)²+11.5045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5119
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.082748(18) 0.356152(12) 0.247511(14) 0.02316(6) Uani 1 1 d . . .
Sb1 Sb 0.31645(3) 0.402189(19) 0.33595(2) 0.01710(7) Uani 1 1 d . . .
S1 S 0.03734(12) 0.44390(9) 0.35423(12) 0.0315(3) Uani 1 1 d . . .
Cl1 Cl -0.13800(15) 0.31323(11) 0.14811(12) 0.0508(4) Uani 1 1 d . . .
Cl2 Cl 0.14468(17) 0.26283(9) 0.14818(11) 0.0458(4) Uani 1 1 d . . .
C3 C 0.3132(4) 0.6125(3) 0.5445(4) 0.0233(10) Uani 1 1 d . . .
H3 H 0.2942 0.6725 0.5372 0.028 Uiso 1 1 d R . .
C7 C 0.2689(4) 0.6012(3) 0.3539(4) 0.0217(10) Uani 1 1 d . . .
H7 H 0.2501 0.6611 0.3415 0.026 Uiso 1 1 d R . .
C4 C 0.3464(5) 0.5708(3) 0.6407(4) 0.0270(11) Uani 1 1 d . . .
H4 H 0.3480 0.6033 0.6972 0.032 Uiso 1 1 d R . .
C16 C 0.2578(5) 0.1607(3) 0.4378(4) 0.0321(12) Uani 1 1 d . . .
H16A H 0.2196 0.1759 0.4833 0.039 Uiso 1 1 d R . .
H16B H 0.2623 0.0975 0.4338 0.039 Uiso 1 1 d R . .
H16C H 0.2068 0.1842 0.3683 0.039 Uiso 1 1 d R . .
C2 C 0.3087(4) 0.5643(3) 0.4590(4) 0.0186(9) Uani 1 1 d . . .
C1 C 0.3359(4) 0.4744(3) 0.4704(3) 0.0162(9) Uani 1 1 d . . .
C6 C 0.3682(4) 0.4329(3) 0.5664(4) 0.0196(9) Uani 1 1 d . . .
C13 C 0.3916(5) 0.2006(3) 0.4835(4) 0.0225(10) Uani 1 1 d . . .
N1 N 0.2589(3) 0.5505(2) 0.2784(3) 0.0178(8) Uani 1 1 d . . .
C8 C 0.2119(4) 0.5856(3) 0.1681(4) 0.0192(9) Uani 1 1 d . . .
C11 C 0.2759(5) 0.6730(3) 0.1680(4) 0.0291(11) Uani 1 1 d . . .
H11A H 0.2424 0.7189 0.1955 0.035 Uiso 1 1 d R . .
H11B H 0.2596 0.6875 0.0968 0.035 Uiso 1 1 d R . .
H11C H 0.3664 0.6679 0.2115 0.035 Uiso 1 1 d R . .
N2 N 0.3754(3) 0.2977(2) 0.4859(3) 0.0183(8) Uani 1 1 d . . .
C14 C 0.4539(6) 0.1824(4) 0.4112(5) 0.0404(14) Uani 1 1 d . . .
H14A H 0.3981 0.2011 0.3404 0.048 Uiso 1 1 d R . .
H14B H 0.4698 0.1201 0.4115 0.048 Uiso 1 1 d R . .
H14C H 0.5333 0.2140 0.4364 0.048 Uiso 1 1 d R . .
C18 C -0.0225(6) 0.3722(4) 0.4217(5) 0.0457(15) Uani 1 1 d . . .
H18A H -0.0415 0.4064 0.4702 0.055 Uiso 1 1 d R . .
H18B H 0.0413 0.3288 0.4604 0.055 Uiso 1 1 d R . .
H18C H -0.0987 0.3430 0.3719 0.055 Uiso 1 1 d R . .
C10 C 0.0680(5) 0.5973(4) 0.1209(4) 0.0361(13) Uani 1 1 d . . .
H10A H 0.0276 0.5404 0.1103 0.043 Uiso 1 1 d R . .
H10B H 0.0380 0.6273 0.0542 0.043 Uiso 1 1 d R . .
H10C H 0.0474 0.6316 0.1684 0.043 Uiso 1 1 d R . .
C9 C 0.2445(6) 0.5177(3) 0.1043(4) 0.0331(12) Uani 1 1 d . . .
H9A H 0.3354 0.5092 0.1365 0.040 Uiso 1 1 d R . .
H9B H 0.2159 0.5387 0.0331 0.040 Uiso 1 1 d R . .
H9C H 0.2034 0.4625 0.1031 0.040 Uiso 1 1 d R . .
C5 C 0.3739(5) 0.4813(3) 0.6522(4) 0.0250(10) Uani 1 1 d . . .
H5 H 0.3973 0.4540 0.7174 0.030 Uiso 1 1 d R . .
C17 C -0.1037(6) 0.5071(5) 0.2777(6) 0.0534(19) Uani 1 1 d . . .
H17A H -0.1600 0.4732 0.2173 0.064 Uiso 1 1 d R . .
H17B H -0.0804 0.5607 0.2543 0.064 Uiso 1 1 d R . .
H17C H -0.1461 0.5212 0.3203 0.064 Uiso 1 1 d R . .
C12 C 0.3899(4) 0.3378(3) 0.5700(4) 0.0223(10) Uani 1 1 d . . .
H12 H 0.4140 0.3069 0.6331 0.027 Uiso 1 1 d R . .
C15 C 0.4745(5) 0.1623(3) 0.5928(4) 0.0330(12) Uani 1 1 d . . .
H15A H 0.5535 0.1944 0.6250 0.040 Uiso 1 1 d R . .
H15B H 0.4916 0.1012 0.5861 0.040 Uiso 1 1 d R . .
H15C H 0.4309 0.1673 0.6362 0.040 Uiso 1 1 d R . .


_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 S1 2.2430(14) . ?
Pt1 Cl2 2.3228(15) . ?
Pt1 Cl1 2.4123(14) . ?
Pt1 Sb1 2.5432(4) . ?
Sb1 C1 2.111(4) . ?
Sb1 N1 2.378(4) . ?
Sb1 N2 2.479(4) . ?
S1 C18 1.782(6) . ?
S1 C17 1.791(6) . ?
C3 C4 1.385(7) . ?
C3 C2 1.390(6) . ?
C3 H3 0.9300 . ?
C7 N1 1.274(6) . ?
C7 C2 1.453(7) . ?
C7 H7 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9299 . ?
C16 C13 1.527(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9600 . ?
C2 C1 1.390(6) . ?
C1 C6 1.384(6) . ?
C6 C5 1.391(7) . ?
C6 C12 1.457(6) . ?
C13 N2 1.482(6) . ?
C13 C14 1.521(7) . ?
C13 C15 1.522(7) . ?
N1 C8 1.497(6) . ?
C8 C10 1.519(7) . ?
C8 C11 1.520(6) . ?
C8 C9 1.524(7) . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
N2 C12 1.276(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9599 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9599 . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9601 . ?
C17 H17C 0.9599 . ?
C12 H12 0.9301 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 Cl2 175.58(5) . . ?
S1 Pt1 Cl1 92.01(6) . . ?
Cl2 Pt1 Cl1 91.62(6) . . ?
S1 Pt1 Sb1 92.01(3) . . ?
Cl2 Pt1 Sb1 84.51(4) . . ?
Cl1 Pt1 Sb1 174.67(4) . . ?
C1 Sb1 N1 73.68(15) . . ?
C1 Sb1 N2 71.70(15) . . ?
N1 Sb1 N2 145.19(13) . . ?
C1 Sb1 Pt1 103.98(11) . . ?
N1 Sb1 Pt1 90.73(9) . . ?
N2 Sb1 Pt1 94.08(9) . . ?
C18 S1 C17 99.8(3) . . ?
C18 S1 Pt1 105.5(2) . . ?
C17 S1 Pt1 110.0(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.1 . . ?
N1 C7 C2 119.3(4) . . ?
N1 C7 H7 120.2 . . ?
C2 C7 H7 120.4 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 119.4 . . ?
C13 C16 H16A 108.7 . . ?
C13 C16 H16B 110.2 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C7 116.5(4) . . ?
C3 C2 C7 123.7(4) . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 Sb1 121.2(3) . . ?
C2 C1 Sb1 118.4(3) . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 C12 116.7(4) . . ?
C5 C6 C12 123.3(4) . . ?
N2 C13 C14 107.5(4) . . ?
N2 C13 C15 112.5(4) . . ?
C14 C13 C15 109.4(4) . . ?
N2 C13 C16 106.5(4) . . ?
C14 C13 C16 110.8(5) . . ?
C15 C13 C16 110.1(4) . . ?
C7 N1 C8 120.6(4) . . ?
C7 N1 Sb1 112.1(3) . . ?
C8 N1 Sb1 127.3(3) . . ?
N1 C8 C10 108.4(4) . . ?
N1 C8 C11 111.0(4) . . ?
C10 C8 C11 110.5(4) . . ?
N1 C8 C9 107.6(4) . . ?
C10 C8 C9 110.0(4) . . ?
C11 C8 C9 109.4(4) . . ?
C8 C11 H11A 109.7 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.3 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 N2 C13 121.9(4) . . ?
C12 N2 Sb1 111.2(3) . . ?
C13 N2 Sb1 127.0(3) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S1 C18 H18A 108.9 . . ?
S1 C18 H18B 109.2 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 110.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.9 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.4 . . ?
S1 C17 H17A 109.4 . . ?
S1 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.7 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C12 C6 119.3(4) . . ?
N2 C12 H12 120.6 . . ?
C6 C12 H12 120.1 . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.8 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1587702'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H35 Cl N3 Pt Sb, 0.25 (C7 H8)'
_chemical_formula_sum            'C26.75 H37 Cl N3 Pt Sb'
_chemical_formula_weight         752.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4290(7)
_cell_length_b                   15.2980(19)
_cell_length_c                   18.435(3)
_cell_angle_alpha                76.369(11)
_cell_angle_beta                 75.412(9)
_cell_angle_gamma                88.802(7)
_cell_volume                     2763.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    44441
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             1458
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    6.149
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.271
1 0 0 0.241
0 0 1 0.123
0 0 -1 0.053
0 -1 0 0.137
0 4 0 0.118
0 1 -1 0.076
0 -1 -1 0.126
0 1 1 0.164


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            44316
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             12043
_reflns_number_gt                10300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+9.8166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12043
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.78485(2) 0.66913(2) 0.22993(2) 0.01424(6) Uani 1 1 d . . . . .
Pt2 Pt 0.33359(2) 0.13440(2) 0.27422(2) 0.01615(6) Uani 1 1 d . . . . .
Sb1 Sb 0.65378(3) 0.53986(2) 0.21689(2) 0.01649(8) Uani 1 1 d . . . . .
Sb2 Sb 0.21889(3) -0.00344(2) 0.26192(2) 0.01733(8) Uani 1 1 d . . . . .
Cl1 Cl 0.94438(14) 0.67127(9) 0.11183(8) 0.0291(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16462(14) 0.15721(9) 0.38145(8) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.8193(5) 0.4606(3) 0.0897(3) 0.0220(10) Uani 1 1 d . . . . .
C113 C 0.1940(7) 0.1174(4) 0.0769(3) 0.0351(14) Uani 1 1 d . . . . .
C16 C 0.4997(6) 0.7792(4) 0.1664(4) 0.0319(13) Uani 1 1 d . . . . .
H16A H 0.5569 0.7596 0.2001 0.038 Uiso 1 1 d R U . . .
H16B H 0.4391 0.8212 0.1862 0.038 Uiso 1 1 d R U . . .
H16C H 0.5521 0.8078 0.1158 0.038 Uiso 1 1 d R U . . .
C11 C 0.9307(8) 0.3093(4) 0.2890(4) 0.0427(16) Uani 1 1 d . . . . .
H11A H 0.8523 0.2755 0.2920 0.051 Uiso 1 1 d R U . . .
H11B H 0.9619 0.2861 0.3343 0.051 Uiso 1 1 d R U . . .
H11C H 0.9982 0.3042 0.2440 0.051 Uiso 1 1 d R U . . .
C125 C 0.5264(7) 0.2483(5) 0.3125(4) 0.0398(15) Uani 1 1 d . . . . .
125A H 0.5715 0.3043 0.3073 0.048 Uiso 1 1 d R U . . .
125B H 0.5902 0.2053 0.2980 0.048 Uiso 1 1 d R U . . .
125C H 0.4772 0.2261 0.3651 0.048 Uiso 1 1 d R U . . .
C123 C 0.5113(6) 0.2852(4) 0.1793(4) 0.0373(14) Uani 1 1 d . . . . .
123A H 0.5819 0.3283 0.1742 0.045 Uiso 1 1 d R U . . .
123B H 0.4561 0.3130 0.1457 0.045 Uiso 1 1 d R U . . .
N5 N 0.1216(5) 0.0826(3) 0.1597(3) 0.0225(9) Uani 1 1 d . . . . .
N1 N 0.8355(4) 0.4411(3) 0.2177(2) 0.0203(9) Uani 1 1 d . . . . .
N4 N 0.1769(4) -0.0808(3) 0.3922(2) 0.0170(8) Uani 1 1 d . . . . .
C17 C 0.6722(5) 0.6714(3) 0.3350(3) 0.0184(10) Uani 1 1 d . . . . .
N2 N 0.5219(4) 0.6330(3) 0.1372(3) 0.0214(9) Uani 1 1 d . . . . .
C101 C 0.0177(5) 0.0118(3) 0.3110(3) 0.0193(10) Uani 1 1 d . . . . .
N3 N 0.8902(4) 0.7778(3) 0.2488(3) 0.0228(9) Uani 1 1 d . . . . .
C117 C 0.4964(5) 0.1225(4) 0.1942(3) 0.0248(11) Uani 1 1 d . . . . .
C7 C 0.8809(5) 0.4235(4) 0.1518(3) 0.0245(11) Uani 1 1 d . . . . .
H7 H 0.9534 0.3874 0.1434 0.029 Uiso 1 1 d R U . . .
C24 C 0.9527(6) 0.8486(4) 0.1797(3) 0.0318(13) Uani 1 1 d . . . . .
H24A H 0.8894 0.8688 0.1502 0.038 Uiso 1 1 d R U . . .
H24B H 1.0267 0.8247 0.1486 0.038 Uiso 1 1 d R U . . .
H24C H 0.9830 0.8983 0.1954 0.038 Uiso 1 1 d R U . . .
C105 C -0.1992(6) 0.0584(4) 0.2988(4) 0.0288(12) Uani 1 1 d . . . . .
H105 H -0.2549 0.0865 0.2689 0.035 Uiso 1 1 d R U . . .
C3 C 0.8567(6) 0.4402(4) 0.0172(3) 0.0272(12) Uani 1 1 d . . . . .
H3 H 0.9261 0.4023 0.0061 0.033 Uiso 1 1 d R U . . .
N6 N 0.4339(5) 0.2608(3) 0.2608(3) 0.0297(11) Uani 1 1 d . . . . .
C12 C 0.5454(6) 0.6167(4) 0.0703(3) 0.0247(11) Uani 1 1 d . . . . .
H12 H 0.4972 0.6436 0.0354 0.030 Uiso 1 1 d R U . . .
C22 C 0.5759(5) 0.6083(4) 0.3870(3) 0.0221(10) Uani 1 1 d . . . . .
H22 H 0.5496 0.5599 0.3710 0.026 Uiso 1 1 d R U . . .
C1 C 0.7175(5) 0.5192(3) 0.1052(3) 0.0184(10) Uani 1 1 d . . . . .
C108 C 0.2771(6) -0.1346(3) 0.4262(3) 0.0226(10) Uani 1 1 d . . . . .
C103 C -0.1705(5) -0.0239(4) 0.4213(3) 0.0258(11) Uani 1 1 d . . . . .
H103 H -0.2065 -0.0501 0.4733 0.031 Uiso 1 1 d R U . . .
C106 C -0.0643(5) 0.0547(3) 0.2655(3) 0.0217(10) Uani 1 1 d . . . . .
C25 C 0.9962(6) 0.7351(4) 0.2854(4) 0.0317(13) Uani 1 1 d . . . . .
H25A H 1.0558 0.7055 0.2509 0.038 Uiso 1 1 d R U . . .
H25B H 0.9563 0.6920 0.3325 0.038 Uiso 1 1 d R U . . .
H25C H 1.0443 0.7810 0.2966 0.038 Uiso 1 1 d R U . . .
C109 C 0.2213(6) -0.1867(4) 0.5092(3) 0.0280(12) Uani 1 1 d . . . . .
109A H 0.1982 -0.1448 0.5415 0.034 Uiso 1 1 d R U . . .
109B H 0.2878 -0.2252 0.5254 0.034 Uiso 1 1 d R U . . .
109C H 0.1441 -0.2224 0.5135 0.034 Uiso 1 1 d R U . . .
C119 C 0.6849(6) 0.2063(5) 0.0980(4) 0.0424(16) Uani 1 1 d . . . . .
H119 H 0.7293 0.2615 0.0730 0.051 Uiso 1 1 d R U . . .
C121 C 0.6673(6) 0.0480(5) 0.1157(4) 0.0404(16) Uani 1 1 d . . . . .
H121 H 0.7003 -0.0048 0.1028 0.048 Uiso 1 1 d R U . . .
C20 C 0.5569(6) 0.6873(4) 0.4873(3) 0.0288(12) Uani 1 1 d . . . . .
H20 H 0.5214 0.6914 0.5379 0.035 Uiso 1 1 d R U . . .
C5 C 0.6861(6) 0.5345(4) -0.0223(3) 0.0306(12) Uani 1 1 d . . . . .
H5 H 0.6424 0.5595 -0.0600 0.037 Uiso 1 1 d R U . . .
C6 C 0.6498(6) 0.5554(4) 0.0499(3) 0.0231(11) Uani 1 1 d . . . . .
C104 C -0.2513(5) 0.0194(4) 0.3761(4) 0.0284(12) Uani 1 1 d . . . . .
H104 H -0.3410 0.0235 0.3984 0.034 Uiso 1 1 d R U . . .
C107 C 0.0563(5) -0.0782(3) 0.4298(3) 0.0206(10) Uani 1 1 d . . . . .
H107 H 0.0278 -0.1068 0.4819 0.025 Uiso 1 1 d R U . . .
C21 C 0.5176(5) 0.6166(4) 0.4616(3) 0.0241(11) Uani 1 1 d . . . . .
H21 H 0.4523 0.5748 0.4942 0.029 Uiso 1 1 d R U . . .
C122 C 0.5513(6) 0.0437(4) 0.1739(3) 0.0296(12) Uani 1 1 d . . . . .
H122 H 0.5086 -0.0119 0.1995 0.035 Uiso 1 1 d R U . . .
C19 C 0.6486(6) 0.7511(4) 0.4376(3) 0.0284(12) Uani 1 1 d . . . . .
H19 H 0.6754 0.7987 0.4546 0.034 Uiso 1 1 d R U . . .
C120 C 0.7331(6) 0.1287(6) 0.0771(4) 0.0457(18) Uani 1 1 d . . . . .
H120 H 0.8097 0.1313 0.0376 0.055 Uiso 1 1 d R U . . .
C116 C 0.2426(13) 0.2135(6) 0.0674(6) 0.083(3) Uani 1 1 d . . . . .
116A H 0.3369 0.2141 0.0610 0.100 Uiso 1 1 d R U . . .
116B H 0.2005 0.2336 0.1129 0.100 Uiso 1 1 d R U . . .
116C H 0.2223 0.2528 0.0232 0.100 Uiso 1 1 d R U . . .
C13 C 0.4222(5) 0.6975(4) 0.1622(3) 0.0259(11) Uani 1 1 d . . . . .
C118 C 0.5693(5) 0.2022(4) 0.1562(3) 0.0277(12) Uani 1 1 d . . . . .
C18 C 0.7027(5) 0.7451(3) 0.3622(3) 0.0207(10) Uani 1 1 d . . . . .
C8 C 0.8991(6) 0.4069(4) 0.2814(3) 0.0265(11) Uani 1 1 d . . . . .
C112 C -0.0015(6) 0.0910(4) 0.1845(3) 0.0270(11) Uani 1 1 d . . . . .
H112 H -0.0507 0.1206 0.1511 0.032 Uiso 1 1 d R U . . .
C14 C 0.3396(6) 0.6498(5) 0.2417(4) 0.0370(14) Uani 1 1 d . . . . .
H14A H 0.2926 0.5988 0.2373 0.044 Uiso 1 1 d R U . . .
H14B H 0.2774 0.6901 0.2627 0.044 Uiso 1 1 d R U . . .
H14C H 0.3971 0.6298 0.2751 0.044 Uiso 1 1 d R U . . .
C23 C 0.7955(6) 0.8184(4) 0.3041(3) 0.0273(12) Uani 1 1 d . . . . .
H23A H 0.7450 0.8622 0.2767 0.033 Uiso 1 1 d R U . . .
H23B H 0.8431 0.8492 0.3304 0.033 Uiso 1 1 d R U . . .
C9 C 0.8028(6) 0.4186(4) 0.3561(3) 0.0310(13) Uani 1 1 d . . . . .
H9A H 0.7826 0.4808 0.3514 0.037 Uiso 1 1 d R U . . .
H9B H 0.8445 0.3988 0.3977 0.037 Uiso 1 1 d R U . . .
H9C H 0.7223 0.3832 0.3665 0.037 Uiso 1 1 d R U . . .
C102 C -0.0353(5) -0.0294(3) 0.3885(3) 0.0194(10) Uani 1 1 d . . . . .
C110 C 0.3909(6) -0.0710(4) 0.4206(3) 0.0287(12) Uani 1 1 d . . . . .
110A H 0.4358 -0.0469 0.3675 0.034 Uiso 1 1 d R U . . .
110B H 0.4522 -0.1031 0.4473 0.034 Uiso 1 1 d R U . . .
110C H 0.3566 -0.0226 0.4440 0.034 Uiso 1 1 d R U . . .
C4 C 0.7887(6) 0.4773(4) -0.0376(3) 0.0316(13) Uani 1 1 d . . . . .
H4 H 0.8112 0.4624 -0.0851 0.038 Uiso 1 1 d R U . . .
C111 C 0.3246(6) -0.2013(4) 0.3756(3) 0.0314(13) Uani 1 1 d . . . . .
111A H 0.2517 -0.2395 0.3770 0.038 Uiso 1 1 d R U . . .
111B H 0.3902 -0.2374 0.3955 0.038 Uiso 1 1 d R U . . .
111C H 0.3632 -0.1692 0.3234 0.038 Uiso 1 1 d R U . . .
C15 C 0.3335(7) 0.7285(5) 0.1071(4) 0.0421(16) Uani 1 1 d . . . . .
H15A H 0.3848 0.7667 0.0600 0.050 Uiso 1 1 d R U . . .
H15B H 0.2622 0.7615 0.1307 0.050 Uiso 1 1 d R U . . .
H15C H 0.2978 0.6773 0.0960 0.050 Uiso 1 1 d R U . . .
C10 C 1.0239(7) 0.4654(5) 0.2663(4) 0.0422(16) Uani 1 1 d . . . . .
H10A H 1.0837 0.4617 0.2182 0.051 Uiso 1 1 d R U . . .
H10B H 1.0664 0.4451 0.3074 0.051 Uiso 1 1 d R U . . .
H10C H 0.9996 0.5267 0.2640 0.051 Uiso 1 1 d R U . . .
C115 C 0.1083(7) 0.1122(6) 0.0222(4) 0.0494(19) Uani 1 1 d . . . . .
115A H 0.1602 0.1283 -0.0304 0.059 Uiso 1 1 d R U . . .
115B H 0.0378 0.1532 0.0294 0.059 Uiso 1 1 d R U . . .
115C H 0.0715 0.0520 0.0337 0.059 Uiso 1 1 d R U . . .
C124 C 0.3459(7) 0.3342(4) 0.2774(5) 0.052(2) Uani 1 1 d . . . . .
124A H 0.3962 0.3904 0.2585 0.062 Uiso 1 1 d R U . . .
124B H 0.3098 0.3241 0.3322 0.062 Uiso 1 1 d R U . . .
124C H 0.2749 0.3361 0.2526 0.062 Uiso 1 1 d R U . . .
C114 C 0.3124(8) 0.0594(7) 0.0584(4) 0.061(2) Uani 1 1 d . . . . .
114A H 0.2818 0.0011 0.0574 0.073 Uiso 1 1 d R U . . .
114B H 0.3615 0.0531 0.0968 0.073 Uiso 1 1 d R U . . .
114C H 0.3686 0.0876 0.0087 0.073 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C17 2.004(5) . ?
Pt1 N3 2.152(4) . ?
Pt1 Cl1 2.3777(13) . ?
Pt1 Sb1 2.5178(4) . ?
Pt2 C117 1.985(5) . ?
Pt2 N6 2.149(5) . ?
Pt2 Cl2 2.3831(13) . ?
Pt2 Sb2 2.5292(4) . ?
Sb1 C1 2.095(5) . ?
Sb1 N1 2.400(4) . ?
Sb1 N2 2.456(4) . ?
Sb2 C101 2.097(5) . ?
Sb2 N4 2.349(4) . ?
Sb2 N5 2.459(4) . ?
C2 C1 1.394(7) . ?
C2 C3 1.402(7) . ?
C2 C7 1.446(8) . ?
C113 N5 1.496(7) . ?
C113 C114 1.521(11) . ?
C113 C116 1.521(10) . ?
C113 C115 1.523(9) . ?
C16 C13 1.530(8) . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 C8 1.504(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C125 N6 1.498(8) . ?
C125 125A 0.9600 . ?
C125 125B 0.9600 . ?
C125 125C 0.9599 . ?
C123 N6 1.479(8) . ?
C123 C118 1.499(9) . ?
C123 123A 0.9700 . ?
C123 123B 0.9701 . ?
N5 C112 1.265(7) . ?
N1 C7 1.277(7) . ?
N1 C8 1.477(7) . ?
N4 C107 1.280(6) . ?
N4 C108 1.486(6) . ?
C17 C22 1.406(7) . ?
C17 C18 1.409(7) . ?
N2 C12 1.278(7) . ?
N2 C13 1.483(6) . ?
C101 C106 1.394(7) . ?
C101 C102 1.392(7) . ?
N3 C23 1.473(7) . ?
N3 C24 1.477(7) . ?
N3 C25 1.498(7) . ?
C117 C118 1.387(8) . ?
C117 C122 1.414(8) . ?
C7 H7 0.9300 . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9599 . ?
C105 C104 1.380(9) . ?
C105 C106 1.392(8) . ?
C105 H105 0.9300 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9299 . ?
N6 C124 1.475(8) . ?
C12 C6 1.457(8) . ?
C12 H12 0.9300 . ?
C22 C21 1.392(7) . ?
C22 H22 0.9299 . ?
C1 C6 1.387(7) . ?
C108 C110 1.519(8) . ?
C108 C109 1.521(7) . ?
C108 C111 1.534(7) . ?
C103 C104 1.383(8) . ?
C103 C102 1.396(7) . ?
C103 H103 0.9300 . ?
C106 C112 1.449(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C109 109A 0.9600 . ?
C109 109B 0.9601 . ?
C109 109C 0.9600 . ?
C119 C120 1.379(11) . ?
C119 C118 1.389(8) . ?
C119 H119 0.9301 . ?
C121 C120 1.370(11) . ?
C121 C122 1.391(8) . ?
C121 H121 0.9299 . ?
C20 C19 1.372(9) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9298 . ?
C5 C4 1.384(9) . ?
C5 C6 1.399(7) . ?
C5 H5 0.9299 . ?
C104 H104 0.9299 . ?
C107 C102 1.456(7) . ?
C107 H107 0.9300 . ?
C21 H21 0.9300 . ?
C122 H122 0.9301 . ?
C19 C18 1.387(7) . ?
C19 H19 0.9299 . ?
C120 H120 0.9300 . ?
C116 116A 0.9600 . ?
C116 116B 0.9599 . ?
C116 116C 0.9600 . ?
C13 C14 1.519(8) . ?
C13 C15 1.530(8) . ?
C18 C23 1.516(8) . ?
C8 C10 1.523(9) . ?
C8 C9 1.532(8) . ?
C112 H112 0.9300 . ?
C14 H14A 0.9601 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9700 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9601 . ?
C110 110A 0.9600 . ?
C110 110B 0.9600 . ?
C110 110C 0.9601 . ?
C4 H4 0.9299 . ?
C111 111A 0.9600 . ?
C111 111B 0.9600 . ?
C111 111C 0.9599 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9601 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C115 115A 0.9600 . ?
C115 115B 0.9600 . ?
C115 115C 0.9601 . ?
C124 124A 0.9601 . ?
C124 124B 0.9599 . ?
C124 124C 0.9601 . ?
C114 114A 0.9600 . ?
C114 114B 0.9600 . ?
C114 114C 0.9601 . ?

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
C17 Pt1 N3 82.09(19) . . ?
C17 Pt1 Cl1 171.84(14) . . ?
N3 Pt1 Cl1 91.36(13) . . ?
C17 Pt1 Sb1 94.33(14) . . ?
N3 Pt1 Sb1 176.34(12) . . ?
Cl1 Pt1 Sb1 92.14(4) . . ?
C117 Pt2 N6 80.6(2) . . ?
C117 Pt2 Cl2 169.84(16) . . ?
N6 Pt2 Cl2 92.37(14) . . ?
C117 Pt2 Sb2 93.34(16) . . ?
N6 Pt2 Sb2 168.70(14) . . ?
Cl2 Pt2 Sb2 94.79(4) . . ?
C1 Sb1 N1 73.54(18) . . ?
C1 Sb1 N2 72.17(17) . . ?
N1 Sb1 N2 145.55(14) . . ?
C1 Sb1 Pt1 110.40(13) . . ?
N1 Sb1 Pt1 93.02(10) . . ?
N2 Sb1 Pt1 95.79(10) . . ?
C101 Sb2 N4 73.80(17) . . ?
C101 Sb2 N5 71.80(18) . . ?
N4 Sb2 N5 145.54(15) . . ?
C101 Sb2 Pt2 104.01(13) . . ?
N4 Sb2 Pt2 96.71(10) . . ?
N5 Sb2 Pt2 93.41(10) . . ?
C1 C2 C3 120.1(5) . . ?
C1 C2 C7 116.4(4) . . ?
C3 C2 C7 123.5(5) . . ?
N5 C113 C114 108.4(5) . . ?
N5 C113 C116 107.5(6) . . ?
C114 C113 C116 109.4(8) . . ?
N5 C113 C115 112.3(5) . . ?
C114 C113 C115 107.4(6) . . ?
C116 C113 C115 111.7(7) . . ?
C13 C16 H16A 109.2 . . ?
C13 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C11 H11A 109.1 . . ?
C8 C11 H11B 111.0 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 108.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C125 125A 110.4 . . ?
N6 C125 125B 108.5 . . ?
125A C125 125B 109.5 . . ?
N6 C125 125C 109.6 . . ?
125A C125 125C 109.5 . . ?
125B C125 125C 109.5 . . ?
N6 C123 C118 109.3(5) . . ?
N6 C123 123A 108.7 . . ?
C118 C123 123A 109.9 . . ?
N6 C123 123B 111.0 . . ?
C118 C123 123B 109.9 . . ?
123A C123 123B 108.2 . . ?
C112 N5 C113 122.6(5) . . ?
C112 N5 Sb2 111.7(4) . . ?
C113 N5 Sb2 125.6(4) . . ?
C7 N1 C8 121.0(4) . . ?
C7 N1 Sb1 111.3(4) . . ?
C8 N1 Sb1 127.6(3) . . ?
C107 N4 C108 123.0(4) . . ?
C107 N4 Sb2 113.3(3) . . ?
C108 N4 Sb2 123.5(3) . . ?
C22 C17 C18 115.9(4) . . ?
C22 C17 Pt1 130.2(4) . . ?
C18 C17 Pt1 113.7(4) . . ?
C12 N2 C13 122.6(5) . . ?
C12 N2 Sb1 111.3(3) . . ?
C13 N2 Sb1 126.0(3) . . ?
C106 C101 C102 120.4(5) . . ?
C106 C101 Sb2 120.8(4) . . ?
C102 C101 Sb2 118.5(4) . . ?
C23 N3 C24 109.5(4) . . ?
C23 N3 C25 109.1(4) . . ?
C24 N3 C25 108.6(5) . . ?
C23 N3 Pt1 107.0(3) . . ?
C24 N3 Pt1 116.5(3) . . ?
C25 N3 Pt1 105.9(3) . . ?
C118 C117 C122 115.9(5) . . ?
C118 C117 Pt2 115.1(4) . . ?
C122 C117 Pt2 128.9(4) . . ?
N1 C7 C2 119.6(5) . . ?
N1 C7 H7 120.5 . . ?
C2 C7 H7 119.9 . . ?
N3 C24 H24A 109.7 . . ?
N3 C24 H24B 109.4 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C104 C105 C106 120.2(5) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 120.1 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.5 . . ?
C124 N6 C123 109.6(5) . . ?
C124 N6 C125 108.2(5) . . ?
C123 N6 C125 109.5(5) . . ?
C124 N6 Pt2 114.9(4) . . ?
C123 N6 Pt2 105.1(4) . . ?
C125 N6 Pt2 109.5(4) . . ?
N2 C12 C6 118.4(5) . . ?
N2 C12 H12 120.7 . . ?
C6 C12 H12 120.9 . . ?
C21 C22 C17 122.1(5) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 119.2 . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 Sb1 120.4(4) . . ?
C2 C1 Sb1 119.0(4) . . ?
N4 C108 C110 108.1(4) . . ?
N4 C108 C109 113.3(5) . . ?
C110 C108 C109 110.5(5) . . ?
N4 C108 C111 105.4(4) . . ?
C110 C108 C111 110.2(5) . . ?
C109 C108 C111 109.1(4) . . ?
C104 C103 C102 120.0(5) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 120.1 . . ?
C101 C106 C105 119.4(5) . . ?
C101 C106 C112 116.4(5) . . ?
C105 C106 C112 124.1(5) . . ?
N3 C25 H25A 109.9 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.0 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C108 C109 109A 109.0 . . ?
C108 C109 109B 108.9 . . ?
109A C109 109B 109.5 . . ?
C108 C109 109C 110.4 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C120 C119 C118 120.0(6) . . ?
C120 C119 H119 120.2 . . ?
C118 C119 H119 119.8 . . ?
C120 C121 C122 121.0(6) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.3 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.1 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 C12 116.9(4) . . ?
C5 C6 C12 123.3(5) . . ?
C103 C104 C105 120.6(5) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.9 . . ?
N4 C107 C102 117.9(5) . . ?
N4 C107 H107 121.1 . . ?
C102 C107 H107 121.0 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.1 . . ?
C121 C122 C117 121.1(6) . . ?
C121 C122 H122 119.6 . . ?
C117 C122 H122 119.3 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 119.5 . . ?
C121 C120 C119 119.1(6) . . ?
C121 C120 H120 120.6 . . ?
C119 C120 H120 120.2 . . ?
C113 C116 116A 108.6 . . ?
C113 C116 116B 109.1 . . ?
116A C116 116B 109.5 . . ?
C113 C116 116C 110.7 . . ?
116A C116 116C 109.5 . . ?
116B C116 116C 109.5 . . ?
N2 C13 C14 106.1(5) . . ?
N2 C13 C16 106.5(4) . . ?
C14 C13 C16 110.9(5) . . ?
N2 C13 C15 113.6(5) . . ?
C14 C13 C15 110.5(5) . . ?
C16 C13 C15 109.1(5) . . ?
C117 C118 C119 122.6(6) . . ?
C117 C118 C123 115.5(5) . . ?
C119 C118 C123 121.8(6) . . ?
C19 C18 C17 121.8(5) . . ?
C19 C18 C23 121.8(5) . . ?
C17 C18 C23 116.4(4) . . ?
N1 C8 C11 111.9(5) . . ?
N1 C8 C10 107.7(5) . . ?
C11 C8 C10 111.2(5) . . ?
N1 C8 C9 107.6(4) . . ?
C11 C8 C9 109.6(5) . . ?
C10 C8 C9 108.6(5) . . ?
N5 C112 C106 119.1(5) . . ?
N5 C112 H112 120.3 . . ?
C106 C112 H112 120.6 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C23 C18 109.2(4) . . ?
N3 C23 H23A 109.5 . . ?
C18 C23 H23A 109.9 . . ?
N3 C23 H23B 109.8 . . ?
C18 C23 H23B 110.1 . . ?
H23A C23 H23B 108.3 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 110.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C101 C102 C103 119.4(5) . . ?
C101 C102 C107 116.4(4) . . ?
C103 C102 C107 124.1(5) . . ?
C108 C110 110A 109.8 . . ?
C108 C110 110B 109.4 . . ?
110A C110 110B 109.5 . . ?
C108 C110 110C 109.2 . . ?
110A C110 110C 109.5 . . ?
110B C110 110C 109.5 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.2 . . ?
C108 C111 111A 110.3 . . ?
C108 C111 111B 108.2 . . ?
111A C111 111B 109.5 . . ?
C108 C111 111C 109.9 . . ?
111A C111 111C 109.5 . . ?
111B C111 111C 109.5 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.2 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.9 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C10 H10A 110.0 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.0 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C113 C115 115A 110.4 . . ?
C113 C115 115B 108.7 . . ?
115A C115 115B 109.5 . . ?
C113 C115 115C 109.3 . . ?
115A C115 115C 109.5 . . ?
115B C115 115C 109.5 . . ?
N6 C124 124A 109.1 . . ?
N6 C124 124B 109.4 . . ?
124A C124 124B 109.5 . . ?
N6 C124 124C 109.9 . . ?
124A C124 124C 109.5 . . ?
124B C124 124C 109.5 . . ?
C113 C114 114A 109.4 . . ?
C113 C114 114B 110.0 . . ?
114A C114 114B 109.5 . . ?
C113 C114 114C 109.0 . . ?
114A C114 114C 109.5 . . ?
114B C114 114C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 227 47 ' '
2 0.446 0.103 0.461 9 0 ' '
3 0.554 0.897 0.539 9 0 ' '
_platon_squeeze_details          ?

_refine_diff_density_max         2.766
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.201
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1587703'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 Cl2 N2 O Pt S Sb, C H2 Cl2'
_chemical_formula_sum            'C19 H31 Cl4 N2 O Pt S Sb'
_chemical_formula_weight         794.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.6040(8)
_cell_length_b                   16.5811(19)
_cell_length_c                   17.4040(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.845(5)
_cell_angle_gamma                90
_cell_volume                     2679.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    18803
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    6.715
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.253
0 1 -1 0.181
0 1 1 0.108
0 -1 -1 0.096
1 0 -1 0.127
-1 0 1 0.121
-1 0 0 0.177
1 0 1 0.269
0 1 0 0.122
1 1 0 0.144
-1 -1 0 0.125


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            18710
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6021
_reflns_number_gt                5337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+16.7266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6021
_refine_ls_number_parameters     262
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.58403(3) 0.21074(2) 0.08366(2) 0.01608(12) Uani 1 1 d . . . . .
Sb1 Sb 0.84069(5) 0.15678(3) 0.09972(3) 0.01675(14) Uani 1 1 d . . . . .
S1 S 0.6447(2) 0.26366(12) 0.20208(11) 0.0234(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3387(2) 0.25375(13) 0.07048(12) 0.0306(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5210(2) 0.16521(12) -0.04547(10) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.8995(8) 0.2122(4) -0.0598(5) 0.0208(15) Uani 1 1 d . . . . .
H12 H 0.9269 0.2403 -0.0999 0.025 Uiso 1 1 d R U . . .
C2 C 0.8055(7) 0.0066(4) -0.0044(4) 0.0181(13) Uani 1 1 d . . . . .
C5 C 0.8759(8) 0.0803(5) -0.1331(4) 0.0231(14) Uani 1 1 d . . . . .
H5 H 0.9003 0.1045 -0.1760 0.028 Uiso 1 1 d R U . . .
C6 C 0.8698(8) 0.1252(5) -0.0668(4) 0.0208(14) Uani 1 1 d . . . . .
C4 C 0.8426(9) -0.0020(5) -0.1352(4) 0.0272(16) Uani 1 1 d . . . . .
H4 H 0.8447 -0.0322 -0.1800 0.033 Uiso 1 1 d R U . . .
C17 C 0.5318(12) 0.2307(7) 0.2611(6) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.5519 0.1752 0.2752 0.049 Uiso 1 1 d R U . . .
H17B H 0.4330 0.2362 0.2317 0.049 Uiso 1 1 d R U . . .
H17C H 0.5488 0.2628 0.3086 0.049 Uiso 1 1 d R U . . .
N1 N 0.7691(7) 0.0208(4) 0.1239(4) 0.0208(12) Uani 1 1 d . . . . .
C3 C 0.8085(8) -0.0392(5) -0.0708(5) 0.0253(16) Uani 1 1 d . . . . .
H3 H 0.7874 -0.0940 -0.0723 0.030 Uiso 1 1 d R U . . .
C1 C 0.8345(8) 0.0892(4) -0.0031(4) 0.0212(14) Uani 1 1 d . . . . .
C7 C 0.7709(8) -0.0258(5) 0.0663(4) 0.0203(13) Uani 1 1 d . . . . .
H7 H 0.7499 -0.0803 0.0691 0.024 Uiso 1 1 d R U . . .
C18 C 0.5996(11) 0.3679(5) 0.1942(6) 0.037(2) Uani 1 1 d . . . . .
H18A H 0.6231 0.3918 0.2462 0.044 Uiso 1 1 d R U . . .
H18B H 0.4983 0.3736 0.1704 0.044 Uiso 1 1 d R U . . .
H18C H 0.6527 0.3944 0.1617 0.044 Uiso 1 1 d R U . . .
Cl3 Cl 0.1713(4) 0.1814(2) 0.2985(2) 0.0653(8) Uani 1 1 d . . . . .
O1 O 0.7963(7) 0.2577(4) 0.2510(3) 0.0326(13) Uani 1 1 d . . . . .
N2 N 0.8870(7) 0.2483(4) 0.0024(4) 0.0201(12) Uani 1 1 d . . . . .
Cl4 Cl 0.3650(8) 0.0605(3) 0.3846(5) 0.135(2) Uani 1 1 d . U . . .
C13 C 0.9041(8) 0.3373(4) 0.0123(5) 0.0221(14) Uani 1 1 d . . . . .
C11 C 0.7600(9) -0.0975(5) 0.2134(5) 0.0275(16) Uani 1 1 d . . . . .
H11A H 0.7026 -0.1281 0.1699 0.033 Uiso 1 1 d R U . . .
H11B H 0.7345 -0.1120 0.2615 0.033 Uiso 1 1 d R U . . .
H11C H 0.8601 -0.1089 0.2191 0.033 Uiso 1 1 d R U . . .
C8 C 0.7326(8) -0.0072(5) 0.1978(4) 0.0225(14) Uani 1 1 d . . . . .
C10 C 0.5724(9) 0.0123(5) 0.1863(5) 0.0267(16) Uani 1 1 d . . . . .
H10A H 0.5552 0.0680 0.1718 0.032 Uiso 1 1 d R U . . .
H10B H 0.5467 0.0023 0.2352 0.032 Uiso 1 1 d R U . . .
H10C H 0.5152 -0.0212 0.1452 0.032 Uiso 1 1 d R U . . .
C9 C 0.8237(10) 0.0415(5) 0.2661(5) 0.0319(18) Uani 1 1 d . . . . .
H9A H 0.9238 0.0310 0.2705 0.038 Uiso 1 1 d R U . . .
H9B H 0.8005 0.0262 0.3145 0.038 Uiso 1 1 d R U . . .
H9C H 0.8046 0.0980 0.2565 0.038 Uiso 1 1 d R U . . .
C16 C 1.0061(9) 0.3711(5) -0.0341(5) 0.0302(17) Uani 1 1 d . . . . .
H16A H 1.0218 0.4275 -0.0228 0.036 Uiso 1 1 d R U . . .
H16B H 0.9637 0.3638 -0.0899 0.036 Uiso 1 1 d R U . . .
H16C H 1.0964 0.3430 -0.0191 0.036 Uiso 1 1 d R U . . .
C14 C 0.9654(12) 0.3547(5) 0.0996(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.9042 0.3313 0.1293 0.045 Uiso 1 1 d R U . . .
H14B H 0.9714 0.4119 0.1084 0.045 Uiso 1 1 d R U . . .
H14C H 1.0599 0.3315 0.1166 0.045 Uiso 1 1 d R U . . .
C15 C 0.7521(9) 0.3737(5) -0.0170(6) 0.0311(17) Uani 1 1 d . . . . .
H15A H 0.6889 0.3492 0.0109 0.037 Uiso 1 1 d R U . . .
H15B H 0.7160 0.3641 -0.0730 0.037 Uiso 1 1 d R U . . .
H15C H 0.7568 0.4308 -0.0072 0.037 Uiso 1 1 d R U . . .
C19 C 0.3126(14) 0.1590(7) 0.3815(7) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.3944 0.1928 0.3801 0.061 Uiso 1 1 d R U . . .
H19B H 0.2830 0.1725 0.4292 0.061 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.1777(18) . ?
Pt1 Cl2 2.2999(17) . ?
Pt1 Cl1 2.4160(19) . ?
Pt1 Sb1 2.5694(6) . ?
Sb1 C1 2.098(7) . ?
Sb1 N2 2.399(6) . ?
Sb1 N1 2.425(6) . ?
S1 O1 1.490(6) . ?
S1 C17 1.760(10) . ?
S1 C18 1.779(9) . ?
C12 N2 1.269(10) . ?
C12 C6 1.470(10) . ?
C12 H12 0.9314 . ?
C2 C3 1.390(10) . ?
C2 C1 1.397(10) . ?
C2 C7 1.458(10) . ?
C5 C6 1.387(10) . ?
C5 C4 1.400(12) . ?
C5 H5 0.9290 . ?
C6 C1 1.377(10) . ?
C4 C3 1.390(12) . ?
C4 H4 0.9312 . ?
C17 H17A 0.9592 . ?
C17 H17B 0.9601 . ?
C17 H17C 0.9614 . ?
N1 C7 1.269(10) . ?
N1 C8 1.492(9) . ?
C3 H3 0.9299 . ?
C7 H7 0.9299 . ?
C18 H18A 0.9604 . ?
C18 H18B 0.9594 . ?
C18 H18C 0.9596 . ?
Cl3 C19 1.750(14) . ?
N2 C13 1.490(10) . ?
Cl4 C19 1.707(13) . ?
C13 C14 1.511(11) . ?
C13 C16 1.526(11) . ?
C13 C15 1.541(11) . ?
C11 C8 1.533(11) . ?
C11 H11A 0.9595 . ?
C11 H11B 0.9611 . ?
C11 H11C 0.9596 . ?
C8 C9 1.516(11) . ?
C8 C10 1.534(11) . ?
C10 H10A 0.9605 . ?
C10 H10B 0.9593 . ?
C10 H10C 0.9595 . ?
C9 H9A 0.9605 . ?
C9 H9B 0.9590 . ?
C9 H9C 0.9610 . ?
C16 H16A 0.9596 . ?
C16 H16B 0.9597 . ?
C16 H16C 0.9599 . ?
C14 H14A 0.9586 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9593 . ?
C15 H15B 0.9604 . ?
C15 H15C 0.9610 . ?
C19 H19A 0.9704 . ?
C19 H19B 0.9701 . ?

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
S1 Pt1 Cl2 175.34(7) . . ?
S1 Pt1 Cl1 89.35(7) . . ?
Cl2 Pt1 Cl1 89.90(7) . . ?
S1 Pt1 Sb1 91.20(5) . . ?
Cl2 Pt1 Sb1 89.82(5) . . ?
Cl1 Pt1 Sb1 176.67(5) . . ?
C1 Sb1 N2 72.9(3) . . ?
C1 Sb1 N1 72.8(3) . . ?
N2 Sb1 N1 145.3(2) . . ?
C1 Sb1 Pt1 106.0(2) . . ?
N2 Sb1 Pt1 92.81(15) . . ?
N1 Sb1 Pt1 92.06(15) . . ?
O1 S1 C17 107.7(4) . . ?
O1 S1 C18 107.0(4) . . ?
C17 S1 C18 100.0(5) . . ?
O1 S1 Pt1 119.9(2) . . ?
C17 S1 Pt1 111.8(4) . . ?
C18 S1 Pt1 108.5(3) . . ?
N2 C12 C6 118.4(7) . . ?
N2 C12 H12 120.6 . . ?
C6 C12 H12 121.0 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 C7 123.9(7) . . ?
C1 C2 C7 115.8(6) . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 C12 116.1(7) . . ?
C5 C6 C12 123.2(7) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.5 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.6 . . ?
H17A C17 H17C 109.4 . . ?
H17B C17 H17C 109.4 . . ?
C7 N1 C8 123.0(6) . . ?
C7 N1 Sb1 111.6(5) . . ?
C8 N1 Sb1 125.4(5) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.5 . . ?
C6 C1 C2 120.0(7) . . ?
C6 C1 Sb1 119.8(5) . . ?
C2 C1 Sb1 120.0(5) . . ?
N1 C7 C2 119.5(7) . . ?
N1 C7 H7 120.3 . . ?
C2 C7 H7 120.2 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.2 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.6 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 N2 C13 122.3(6) . . ?
C12 N2 Sb1 112.2(5) . . ?
C13 N2 Sb1 125.5(4) . . ?
N2 C13 C14 107.9(6) . . ?
N2 C13 C16 111.7(6) . . ?
C14 C13 C16 109.0(7) . . ?
N2 C13 C15 106.4(6) . . ?
C14 C13 C15 110.5(8) . . ?
C16 C13 C15 111.3(7) . . ?
C8 C11 H11A 109.9 . . ?
C8 C11 H11B 109.1 . . ?
H11A C11 H11B 109.4 . . ?
C8 C11 H11C 109.4 . . ?
H11A C11 H11C 109.6 . . ?
H11B C11 H11C 109.4 . . ?
N1 C8 C9 107.2(6) . . ?
N1 C8 C11 112.9(6) . . ?
C9 C8 C11 110.1(7) . . ?
N1 C8 C10 105.7(6) . . ?
C9 C8 C10 110.3(7) . . ?
C11 C8 C10 110.5(6) . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.0 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.8 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 109.6 . . ?
C8 C9 H9C 109.7 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C16 H16A 109.7 . . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.1 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.6 . . ?
C13 C15 H15B 109.6 . . ?
H15A C15 H15B 109.4 . . ?
C13 C15 H15C 109.2 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.4 . . ?
Cl4 C19 Cl3 112.9(7) . . ?
Cl4 C19 H19A 108.6 . . ?
Cl3 C19 H19A 108.6 . . ?
Cl4 C19 H19B 110.0 . . ?
Cl3 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?

_refine_diff_density_max         2.900
_refine_diff_density_min         -6.037
_refine_diff_density_rms         0.352
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1587701'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H39 Cl Fe N3 Pt Sb, C7 H8'
_chemical_formula_sum            'C36 H47 Cl Fe N3 Pt Sb'
_chemical_formula_weight         929.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.4290(9)
_cell_length_b                   13.4550(14)
_cell_length_c                   19.273(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.323(7)
_cell_angle_gamma                90
_cell_volume                     3467.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    33611
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    5.317
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.206
0 -1 0 0.237
0 0 1 0.015
0 0 -1 0.013
-1 0 0 0.078
1 0 0 0.061
-1 1 0 0.137
1 -1 0 0.183


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33559
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7935
_reflns_number_gt                6027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+62.9036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75483(3) 0.16578(3) 0.420058(19) 0.02145(10) Uani 1 1 d . . .
Sb1 Sb 0.78597(5) 0.21494(5) 0.54717(3) 0.02222(15) Uani 1 1 d . . .
Fe1 Fe 0.71339(10) 0.41393(11) 0.33898(7) 0.0222(3) Uani 1 1 d . . .
Cl1 Cl 0.72126(19) 0.00217(19) 0.46278(14) 0.0325(6) Uani 1 1 d . . .
C2 C 0.8737(7) 0.4217(8) 0.5711(5) 0.022(2) Uani 1 1 d . . .
C7 C 0.9626(7) 0.3630(8) 0.5602(5) 0.026(2) Uani 1 1 d . . .
H7 H 1.0250 0.3935 0.5642 0.031 Uiso 1 1 d R . .
C31 C 1.2071(9) 0.2775(9) 0.2506(6) 0.042(3) Uani 1 1 d . . .
H31 H 1.1800 0.3252 0.2194 0.050 Uiso 1 1 d R . .
C30 C 1.1452(9) 0.2066(10) 0.2728(6) 0.040(3) Uani 1 1 d . . .
C8 C 1.0425(7) 0.2067(8) 0.5346(5) 0.025(2) Uani 1 1 d . . .
N1 N 0.9552(5) 0.2715(6) 0.5453(4) 0.0219(17) Uani 1 1 d . . .
N3 N 0.7234(6) 0.1170(6) 0.3128(5) 0.030(2) Uani 1 1 d . . .
C35 C 1.1854(12) 0.1329(11) 0.3196(7) 0.061(4) Uani 1 1 d . . .
H35 H 1.1442 0.0839 0.3355 0.073 Uiso 1 1 d R . .
C3 C 0.8745(7) 0.5218(8) 0.5872(5) 0.026(2) Uani 1 1 d . . .
H3 H 0.9346 0.5567 0.5901 0.031 Uiso 1 1 d R . .
C32 C 1.3078(10) 0.2796(10) 0.2726(6) 0.045(3) Uani 1 1 d . . .
H32 H 1.3477 0.3290 0.2559 0.054 Uiso 1 1 d R . .
C5 C 0.6986(8) 0.5183(8) 0.5952(5) 0.028(2) Uani 1 1 d . . .
H5 H 0.6403 0.5519 0.6034 0.033 Uiso 1 1 d R . .
C33 C 1.3465(11) 0.2126(12) 0.3185(7) 0.056(4) Uani 1 1 d . . .
H33 H 1.4139 0.2157 0.3345 0.067 Uiso 1 1 d R . .
C19 C 0.8092(7) 0.3738(9) 0.2690(5) 0.030(2) Uani 1 1 d . . .
H19 H 0.8030 0.3910 0.2221 0.036 Uiso 1 1 d R . .
C21 C 0.8493(7) 0.3783(9) 0.3880(5) 0.032(2) Uani 1 1 d . . .
H21 H 0.8749 0.3998 0.4320 0.038 Uiso 1 1 d R . .
C17 C 0.7925(7) 0.2868(7) 0.3738(5) 0.022(2) Uani 1 1 d . . .
C28 C 0.6491(10) 0.5066(9) 0.4061(6) 0.044(3) Uani 1 1 d . . .
H28 H 0.6788 0.5301 0.4485 0.053 Uiso 1 1 d R . .
C20 C 0.8588(7) 0.4300(9) 0.3257(5) 0.031(2) Uani 1 1 d . . .
H20 H 0.8922 0.4900 0.3216 0.038 Uiso 1 1 d R . .
C29 C 0.5939(10) 0.4194(12) 0.3943(7) 0.055(4) Uani 1 1 d . . .
H29 H 0.5803 0.3736 0.4284 0.066 Uiso 1 1 d R . .
C25 C 0.5621(8) 0.4119(11) 0.3229(8) 0.052(4) Uani 1 1 d . . .
H25 H 0.5212 0.3622 0.3025 0.062 Uiso 1 1 d R . .
C14 C 0.5660(8) 0.0983(9) 0.5965(7) 0.040(3) Uani 1 1 d . . .
H14A H 0.6030 0.0616 0.5647 0.048 Uiso 1 1 d R . .
H14B H 0.5104 0.0592 0.6087 0.048 Uiso 1 1 d R . .
H14C H 0.6088 0.1134 0.6378 0.048 Uiso 1 1 d R . .
C23 C 0.8080(10) 0.0568(11) 0.2947(6) 0.052(4) Uani 1 1 d . . .
H23A H 0.8237 0.0061 0.3290 0.062 Uiso 1 1 d R . .
H23B H 0.8646 0.0999 0.2926 0.062 Uiso 1 1 d R . .
H23C H 0.7917 0.0265 0.2500 0.062 Uiso 1 1 d R . .
C9 C 1.0252(8) 0.1101(9) 0.5724(6) 0.040(3) Uani 1 1 d . . .
H9A H 1.0736 0.0614 0.5616 0.047 Uiso 1 1 d R . .
H9B H 0.9592 0.0864 0.5576 0.047 Uiso 1 1 d R . .
H9C H 1.0308 0.1215 0.6218 0.047 Uiso 1 1 d R . .
C26 C 0.6023(8) 0.4951(9) 0.2873(6) 0.038(3) Uani 1 1 d . . .
H26 H 0.5961 0.5069 0.2396 0.045 Uiso 1 1 d R . .
N2 N 0.6140(6) 0.2622(6) 0.5633(4) 0.0213(17) Uani 1 1 d . . .
C22 C 0.7098(12) 0.2034(9) 0.2661(6) 0.056(4) Uani 1 1 d . . .
H22A H 0.7303 0.1880 0.2203 0.067 Uiso 1 1 d R . .
H22B H 0.6397 0.2221 0.2608 0.067 Uiso 1 1 d R . .
C18 C 0.7706(8) 0.2879(9) 0.2984(5) 0.030(2) Uani 1 1 d . . .
C1 C 0.7845(7) 0.3695(7) 0.5642(5) 0.021(2) Uani 1 1 d . . .
C13 C 0.5272(7) 0.1951(7) 0.5614(5) 0.023(2) Uani 1 1 d . . .
C16 C 0.4416(8) 0.2349(10) 0.5992(7) 0.045(3) Uani 1 1 d . . .
H16A H 0.4666 0.2632 0.6431 0.054 Uiso 1 1 d R . .
H16B H 0.3961 0.1818 0.6069 0.054 Uiso 1 1 d R . .
H16C H 0.4072 0.2851 0.5708 0.054 Uiso 1 1 d R . .
C12 C 0.6073(7) 0.3558(8) 0.5779(5) 0.023(2) Uani 1 1 d . . .
H12 H 0.5462 0.3838 0.5864 0.028 Uiso 1 1 d R . .
C34 C 1.2870(13) 0.1390(12) 0.3417(7) 0.063(4) Uani 1 1 d . . .
H34 H 1.3153 0.0910 0.3721 0.075 Uiso 1 1 d R . .
C6 C 0.6957(8) 0.4171(8) 0.5790(5) 0.028(2) Uani 1 1 d . . .
C10 C 1.1413(7) 0.2525(9) 0.5579(6) 0.037(3) Uani 1 1 d . . .
H10A H 1.1481 0.3135 0.5330 0.045 Uiso 1 1 d R . .
H10B H 1.1945 0.2081 0.5488 0.045 Uiso 1 1 d R . .
H10C H 1.1445 0.2661 0.6070 0.045 Uiso 1 1 d R . .
C15 C 0.4922(8) 0.1739(9) 0.4866(6) 0.037(3) Uani 1 1 d . . .
H15A H 0.4646 0.2332 0.4648 0.045 Uiso 1 1 d R . .
H15B H 0.4419 0.1230 0.4846 0.045 Uiso 1 1 d R . .
H15C H 0.5477 0.1517 0.4626 0.045 Uiso 1 1 d R . .
C4 C 0.7888(7) 0.5696(8) 0.5991(5) 0.026(2) Uani 1 1 d . . .
H4 H 0.7902 0.6371 0.6098 0.031 Uiso 1 1 d R . .
C11 C 1.0366(8) 0.1841(9) 0.4551(6) 0.040(3) Uani 1 1 d . . .
H11A H 1.0383 0.2454 0.4298 0.048 Uiso 1 1 d R . .
H11B H 0.9752 0.1498 0.4415 0.048 Uiso 1 1 d R . .
H11C H 1.0921 0.1433 0.4451 0.048 Uiso 1 1 d R . .
C27 C 0.6523(9) 0.5522(9) 0.3389(6) 0.042(3) Uani 1 1 d . . .
H27 H 0.6834 0.6125 0.3314 0.050 Uiso 1 1 d R . .
C24 C 0.6327(10) 0.0525(13) 0.3008(7) 0.062(4) Uani 1 1 d . . .
H24A H 0.6356 0.0160 0.2583 0.075 Uiso 1 1 d R . .
H24B H 0.5737 0.0931 0.2976 0.075 Uiso 1 1 d R . .
H24C H 0.6309 0.0069 0.3390 0.075 Uiso 1 1 d R . .
C36 C 1.0348(10) 0.2069(16) 0.2501(8) 0.084(6) Uani 1 1 d . . .
H36A H 1.0010 0.2503 0.2798 0.100 Uiso 1 1 d R . .
H36B H 1.0091 0.1407 0.2534 0.100 Uiso 1 1 d R . .
H36C H 1.0239 0.2296 0.2028 0.100 Uiso 1 1 d R . .


_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 C17 1.946(10) . ?
Pt1 N3 2.173(8) . ?
Pt1 Cl1 2.407(3) . ?
Pt1 Sb1 2.5346(8) . ?
Sb1 C1 2.106(10) . ?
Sb1 N1 2.400(8) . ?
Sb1 N2 2.443(8) . ?
Fe1 C20 2.005(10) . ?
Fe1 C29 2.008(12) . ?
Fe1 C19 2.023(10) . ?
Fe1 C25 2.027(11) . ?
Fe1 C26 2.033(11) . ?
Fe1 C27 2.033(12) . ?
Fe1 C21 2.034(10) . ?
Fe1 C28 2.045(12) . ?
Fe1 C18 2.047(11) . ?
Fe1 C17 2.091(10) . ?
C2 C3 1.382(14) . ?
C2 C1 1.384(13) . ?
C2 C7 1.463(13) . ?
C7 N1 1.265(13) . ?
C7 H7 0.9299 . ?
C31 C30 1.359(17) . ?
C31 C32 1.380(17) . ?
C31 H31 0.9299 . ?
C30 C35 1.41(2) . ?
C30 C36 1.506(18) . ?
C8 N1 1.491(12) . ?
C8 C10 1.493(14) . ?
C8 C9 1.519(15) . ?
C8 C11 1.556(15) . ?
N3 C23 1.463(14) . ?
N3 C22 1.472(15) . ?
N3 C24 1.495(15) . ?
C35 C34 1.39(2) . ?
C35 H35 0.9299 . ?
C3 C4 1.357(14) . ?
C3 H3 0.9301 . ?
C32 C33 1.335(19) . ?
C32 H32 0.9300 . ?
C5 C4 1.391(14) . ?
C5 C6 1.396(15) . ?
C5 H5 0.9300 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9299 . ?
C19 C18 1.407(16) . ?
C19 C20 1.441(15) . ?
C19 H19 0.9299 . ?
C21 C20 1.404(15) . ?
C21 C17 1.460(14) . ?
C21 H21 0.9300 . ?
C17 C18 1.457(13) . ?
C28 C29 1.40(2) . ?
C28 C27 1.438(16) . ?
C28 H28 0.9300 . ?
C20 H20 0.9299 . ?
C29 C25 1.406(19) . ?
C29 H29 0.9300 . ?
C25 C26 1.442(18) . ?
C25 H25 0.9300 . ?
C14 C13 1.536(15) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9599 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C26 C27 1.381(17) . ?
C26 H26 0.9299 . ?
N2 C12 1.296(13) . ?
N2 C13 1.472(12) . ?
C22 C18 1.501(16) . ?
C22 H22A 0.9702 . ?
C22 H22B 0.9701 . ?
C1 C6 1.406(14) . ?
C13 C15 1.502(14) . ?
C13 C16 1.515(14) . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9600 . ?
C12 C6 1.445(14) . ?
C12 H12 0.9300 . ?
C34 H34 0.9299 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C4 H4 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C27 H27 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9599 . ?

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
C17 Pt1 N3 81.6(4) . . ?
C17 Pt1 Cl1 170.7(3) . . ?
N3 Pt1 Cl1 91.3(2) . . ?
C17 Pt1 Sb1 101.4(3) . . ?
N3 Pt1 Sb1 176.9(2) . . ?
Cl1 Pt1 Sb1 85.84(7) . . ?
C1 Sb1 N1 73.2(3) . . ?
C1 Sb1 N2 72.6(3) . . ?
N1 Sb1 N2 145.8(3) . . ?
C1 Sb1 Pt1 113.9(2) . . ?
N1 Sb1 Pt1 98.05(18) . . ?
N2 Sb1 Pt1 96.78(18) . . ?
C20 Fe1 C29 154.1(5) . . ?
C20 Fe1 C19 41.9(4) . . ?
C29 Fe1 C19 162.4(6) . . ?
C20 Fe1 C25 163.1(5) . . ?
C29 Fe1 C25 40.8(6) . . ?
C19 Fe1 C25 125.8(5) . . ?
C20 Fe1 C26 124.0(4) . . ?
C29 Fe1 C26 69.8(5) . . ?
C19 Fe1 C26 107.5(4) . . ?
C25 Fe1 C26 41.6(5) . . ?
C20 Fe1 C27 107.4(5) . . ?
C29 Fe1 C27 68.0(5) . . ?
C19 Fe1 C27 121.7(5) . . ?
C25 Fe1 C27 67.3(6) . . ?
C26 Fe1 C27 39.7(5) . . ?
C20 Fe1 C21 40.7(4) . . ?
C29 Fe1 C21 119.2(5) . . ?
C19 Fe1 C21 69.4(4) . . ?
C25 Fe1 C21 155.8(5) . . ?
C26 Fe1 C21 160.1(5) . . ?
C27 Fe1 C21 124.1(5) . . ?
C20 Fe1 C28 119.2(5) . . ?
C29 Fe1 C28 40.3(6) . . ?
C19 Fe1 C28 156.5(5) . . ?
C25 Fe1 C28 68.2(6) . . ?
C26 Fe1 C28 69.4(5) . . ?
C27 Fe1 C28 41.3(5) . . ?
C21 Fe1 C28 105.2(5) . . ?
C20 Fe1 C18 68.7(5) . . ?
C29 Fe1 C18 125.4(6) . . ?
C19 Fe1 C18 40.4(4) . . ?
C25 Fe1 C18 109.7(5) . . ?
C26 Fe1 C18 122.8(4) . . ?
C27 Fe1 C18 157.4(4) . . ?
C21 Fe1 C18 68.3(4) . . ?
C28 Fe1 C18 160.5(5) . . ?
C20 Fe1 C17 69.9(4) . . ?
C29 Fe1 C17 105.4(5) . . ?
C19 Fe1 C17 70.1(4) . . ?
C25 Fe1 C17 120.7(5) . . ?
C26 Fe1 C17 157.6(4) . . ?
C27 Fe1 C17 160.3(4) . . ?
C21 Fe1 C17 41.4(4) . . ?
C28 Fe1 C17 121.8(4) . . ?
C18 Fe1 C17 41.2(4) . . ?
C3 C2 C1 120.3(9) . . ?
C3 C2 C7 124.7(9) . . ?
C1 C2 C7 115.0(9) . . ?
N1 C7 C2 120.7(9) . . ?
N1 C7 H7 120.0 . . ?
C2 C7 H7 119.4 . . ?
C30 C31 C32 121.9(12) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 119.9 . . ?
C31 C30 C35 119.0(12) . . ?
C31 C30 C36 121.4(13) . . ?
C35 C30 C36 119.6(14) . . ?
N1 C8 C10 113.9(9) . . ?
N1 C8 C9 106.0(8) . . ?
C10 C8 C9 112.3(9) . . ?
N1 C8 C11 106.3(7) . . ?
C10 C8 C11 109.9(9) . . ?
C9 C8 C11 108.0(9) . . ?
C7 N1 C8 123.6(8) . . ?
C7 N1 Sb1 111.1(6) . . ?
C8 N1 Sb1 125.1(6) . . ?
C23 N3 C22 110.3(10) . . ?
C23 N3 C24 106.3(10) . . ?
C22 N3 C24 108.1(10) . . ?
C23 N3 Pt1 107.9(7) . . ?
C22 N3 Pt1 110.2(6) . . ?
C24 N3 Pt1 113.9(7) . . ?
C34 C35 C30 117.3(13) . . ?
C34 C35 H35 122.5 . . ?
C30 C35 H35 120.2 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.6 . . ?
C33 C32 C31 120.0(14) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 119.3 . . ?
C4 C5 C6 120.1(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 120.5 . . ?
C32 C33 C34 120.1(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 120.2 . . ?
C18 C19 C20 106.7(9) . . ?
C18 C19 Fe1 70.7(6) . . ?
C20 C19 Fe1 68.4(6) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.9 . . ?
Fe1 C19 H19 125.2 . . ?
C20 C21 C17 110.2(9) . . ?
C20 C21 Fe1 68.6(6) . . ?
C17 C21 Fe1 71.4(5) . . ?
C20 C21 H21 124.7 . . ?
C17 C21 H21 125.1 . . ?
Fe1 C21 H21 126.1 . . ?
C18 C17 C21 103.4(9) . . ?
C18 C17 Pt1 115.4(7) . . ?
C21 C17 Pt1 140.7(7) . . ?
C18 C17 Fe1 67.7(6) . . ?
C21 C17 Fe1 67.2(5) . . ?
Pt1 C17 Fe1 133.3(5) . . ?
C29 C28 C27 105.8(12) . . ?
C29 C28 Fe1 68.4(7) . . ?
C27 C28 Fe1 68.9(7) . . ?
C29 C28 H28 127.4 . . ?
C27 C28 H28 126.8 . . ?
Fe1 C28 H28 126.2 . . ?
C21 C20 C19 108.5(10) . . ?
C21 C20 Fe1 70.8(6) . . ?
C19 C20 Fe1 69.7(6) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 H20 125.7 . . ?
Fe1 C20 H20 125.9 . . ?
C28 C29 C25 109.1(12) . . ?
C28 C29 Fe1 71.3(7) . . ?
C25 C29 Fe1 70.3(7) . . ?
C28 C29 H29 125.3 . . ?
C25 C29 H29 125.6 . . ?
Fe1 C29 H29 124.7 . . ?
C29 C25 C26 108.5(13) . . ?
C29 C25 Fe1 68.9(7) . . ?
C26 C25 Fe1 69.4(6) . . ?
C29 C25 H25 125.4 . . ?
C26 C25 H25 126.1 . . ?
Fe1 C25 H25 128.2 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C23 H23A 110.8 . . ?
N3 C23 H23B 108.2 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C26 C25 105.5(11) . . ?
C27 C26 Fe1 70.1(7) . . ?
C25 C26 Fe1 68.9(6) . . ?
C27 C26 H26 127.5 . . ?
C25 C26 H26 126.9 . . ?
Fe1 C26 H26 124.8 . . ?
C12 N2 C13 122.0(8) . . ?
C12 N2 Sb1 111.5(6) . . ?
C13 N2 Sb1 126.4(6) . . ?
N3 C22 C18 108.2(9) . . ?
N3 C22 H22A 110.9 . . ?
C18 C22 H22A 110.5 . . ?
N3 C22 H22B 109.4 . . ?
C18 C22 H22B 109.4 . . ?
H22A C22 H22B 108.4 . . ?
C19 C18 C17 111.2(9) . . ?
C19 C18 C22 131.4(9) . . ?
C17 C18 C22 117.3(10) . . ?
C19 C18 Fe1 68.9(6) . . ?
C17 C18 Fe1 71.0(6) . . ?
C22 C18 Fe1 125.2(9) . . ?
C2 C1 C6 119.5(9) . . ?
C2 C1 Sb1 119.7(7) . . ?
C6 C1 Sb1 120.1(7) . . ?
N2 C13 C15 108.5(8) . . ?
N2 C13 C16 113.9(8) . . ?
C15 C13 C16 110.1(9) . . ?
N2 C13 C14 105.8(8) . . ?
C15 C13 C14 109.0(9) . . ?
C16 C13 C14 109.3(9) . . ?
C13 C16 H16A 110.2 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 108.8 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C12 C6 119.0(9) . . ?
N2 C12 H12 120.8 . . ?
C6 C12 H12 120.2 . . ?
C33 C34 C35 121.7(14) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 118.9 . . ?
C5 C6 C1 118.9(10) . . ?
C5 C6 C12 124.4(9) . . ?
C1 C6 C12 116.7(9) . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 110.1 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C15 H15A 109.6 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C4 C5 120.3(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 119.7 . . ?
C8 C11 H11A 109.3 . . ?
C8 C11 H11B 109.2 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.9 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 C28 111.0(12) . . ?
C26 C27 Fe1 70.1(7) . . ?
C28 C27 Fe1 69.8(7) . . ?
C26 C27 H27 124.6 . . ?
C28 C27 H27 124.4 . . ?
Fe1 C27 H27 127.7 . . ?
N3 C24 H24A 109.4 . . ?
N3 C24 H24B 109.7 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.3 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C36 H36A 109.7 . . ?
C30 C36 H36B 109.2 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.6 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.975
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.229
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1587704'
_audit_update_record             
;
2017-11-27 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H39 Cl Fe N3 Pd Sb, C7 H8'
_chemical_formula_sum            'C36 H47 Cl Fe N3 Pd Sb'
_chemical_formula_weight         841.21

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'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.4300(14)
_cell_length_b                   13.5021(15)
_cell_length_c                   19.250(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.129(11)
_cell_angle_gamma                90
_cell_volume                     3476.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    30096
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    1.801
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.084
0 0 -1 0.088
1 0 -1 0.072
0 0 1 0.040
0 1 0 0.138
0 -1 0 0.116


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            29931
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7909
_reflns_number_gt                6321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+67.9566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7909
_refine_ls_number_parameters     407
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.2848(3) 0.21726(14) 0.04827(14) 0.0208(5) Uani 0.815(19) 1 d . . P A 1
Pd1 Pd 0.2540(3) 0.16362(13) -0.07834(16) 0.0193(6) Uani 0.815(19) 1 d . . P A
1
Fe1 Fe 0.21582(10) 0.41165(10) -0.15875(7) 0.0258(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2285(2) -0.00064(18) -0.03288(15) 0.0403(6) Uani 1 1 d . . . . .
C9 C -0.0074(11) 0.1749(12) -0.0144(7) 0.064(4) Uani 1 1 d . . . . .
H9A H 0.0501 0.1530 -0.0364 0.096 Uiso 1 1 calc R U . . .
H9B H -0.0355 0.2322 -0.0383 0.096 Uiso 1 1 calc R U . . .
H9C H -0.0563 0.1229 -0.0162 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2070(12) 0.2023(8) -0.2317(6) 0.055(4) Uani 1 1 d . . . . .
H22A H 0.1372 0.2216 -0.2375 0.066 Uiso 1 1 calc R U . . .
H22B H 0.2283 0.1874 -0.2773 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3508(8) 0.3770(8) -0.1112(6) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.3764 0.3997 -0.0676 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2920(8) 0.2858(8) -0.1240(5) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.1937(8) 0.5207(8) 0.0961(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.1354 0.5540 0.1044 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6384(8) 0.2522(10) 0.0605(6) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.6466 0.3121 0.0347 0.068 Uiso 1 1 calc R U . . .
H16B H 0.6901 0.2061 0.0515 0.068 Uiso 1 1 calc R U . . .
H16C H 0.6424 0.2670 0.1094 0.068 Uiso 1 1 calc R U . . .
N2 N 0.4497(7) 0.2708(7) 0.0480(4) 0.0329(19) Uani 1 1 d . . . . .
C7 C 0.1040(8) 0.3575(7) 0.0785(5) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.0433 0.3842 0.0890 0.036 Uiso 1 1 calc R U . . .
N1 N 0.1105(6) 0.2642(7) 0.0627(4) 0.0303(18) Uani 1 1 d . . . . .
C1 C 0.2821(8) 0.3694(7) 0.0667(5) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.3716(8) 0.5222(7) 0.0888(5) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.4315 0.5571 0.0926 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5361(7) 0.2066(7) 0.0378(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.2187(7) 0.1145(6) -0.1871(4) 0.0310(18) Uani 1 1 d . . . . .
C24 C 0.1336(11) 0.0469(12) -0.1986(7) 0.067(4) Uani 1 1 d . . . . .
H24A H 0.1440 -0.0095 -0.1684 0.100 Uiso 1 1 calc R U . . .
H24B H 0.1273 0.0253 -0.2463 0.100 Uiso 1 1 calc R U . . .
H24C H 0.0735 0.0806 -0.1885 0.100 Uiso 1 1 calc R U . . .
C11 C -0.0627(10) 0.2351(11) 0.0973(10) 0.074(5) Uani 1 1 d . . . . .
H11A H -0.0396 0.2509 0.1447 0.111 Uiso 1 1 calc R U . . .
H11B H -0.1121 0.1838 0.0969 0.111 Uiso 1 1 calc R U . . .
H11C H -0.0916 0.2930 0.0747 0.111 Uiso 1 1 calc R U . . .
C4 C 0.2843(8) 0.5704(7) 0.0998(5) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.2861 0.6377 0.1099 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4598(8) 0.3638(8) 0.0622(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.5226 0.3933 0.0660 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3113(10) 0.3704(9) -0.2290(6) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.3064 0.3871 -0.2760 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1042(9) 0.4944(10) -0.2103(7) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.0947 0.5054 -0.2581 0.059 Uiso 1 1 calc R U . . .
C8 C 0.0230(9) 0.2006(8) 0.0597(5) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.2697(9) 0.2868(8) -0.1984(6) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.1520(12) 0.5087(10) -0.0937(7) 0.057(4) Uani 1 1 d . . . . .
H29 H 0.1787 0.5342 -0.0512 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0669(9) 0.4157(10) -0.1733(7) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.0259 0.3660 -0.1933 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0620(13) 0.1020(11) 0.0956(10) 0.080(5) Uani 1 1 d . . . . .
H10A H 0.0822 0.1145 0.1439 0.121 Uiso 1 1 calc R U . . .
H10B H 0.1180 0.0778 0.0729 0.121 Uiso 1 1 calc R U . . .
H10C H 0.0095 0.0535 0.0919 0.121 Uiso 1 1 calc R U . . .
C2 C 0.1910(7) 0.4186(7) 0.0796(4) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.3717(8) 0.4210(8) 0.0721(5) 0.031(2) Uani 1 1 d . . . . .
C28 C 0.1589(11) 0.5534(9) -0.1605(6) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.1934 0.6111 -0.1693 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1888(11) 0.7225(10) 0.2280(7) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.1482 0.6756 0.2468 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3619(8) 0.4232(10) -0.1733(6) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.3978 0.4814 -0.1781 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2903(13) 0.7246(12) 0.2483(7) 0.064(4) Uani 1 1 d . . . . .
H35 H 0.3165 0.6773 0.2800 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3068(12) 0.0582(12) -0.2037(7) 0.063(4) Uani 1 1 d . . . . .
H23A H 0.3147 0.0013 -0.1739 0.095 Uiso 1 1 calc R U . . .
H23B H 0.3651 0.0993 -0.1968 0.095 Uiso 1 1 calc R U . . .
H23C H 0.2981 0.0370 -0.2515 0.095 Uiso 1 1 calc R U . . .
C15 C 0.5312(11) 0.1815(11) -0.0416(7) 0.062(4) Uani 1 1 d . . . . .
H15A H 0.5404 0.2409 -0.0677 0.093 Uiso 1 1 calc R U . . .
H15B H 0.4672 0.1531 -0.0563 0.093 Uiso 1 1 calc R U . . .
H15C H 0.5830 0.1350 -0.0498 0.093 Uiso 1 1 calc R U . . .
C32 C 0.2104(16) 0.8623(12) 0.1548(8) 0.075(5) Uani 1 1 d . . . . .
H32 H 0.1821 0.9084 0.1231 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5223(10) 0.1113(10) 0.0787(8) 0.057(4) Uani 1 1 d . . . . .
H14A H 0.4581 0.0831 0.0644 0.085 Uiso 1 1 calc R U . . .
H14B H 0.5264 0.1259 0.1277 0.085 Uiso 1 1 calc R U . . .
H14C H 0.5738 0.0649 0.0696 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0990(12) 0.4212(12) -0.1031(8) 0.068(4) Uani 1 1 d . . . . .
H25 H 0.0871 0.3751 -0.0689 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3519(11) 0.7909(13) 0.2248(7) 0.062(4) Uani 1 1 d . . . . .
C33 C 0.1495(12) 0.7875(12) 0.1816(8) 0.066(4) Uani 1 1 d . . . . .
H33 H 0.0818 0.7843 0.1665 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3084(18) 0.8666(14) 0.1751(9) 0.090(6) Uani 1 1 d . . . . .
H31 H 0.3482 0.9159 0.1584 0.108 Uiso 1 1 calc R U . . .
C36 C 0.4597(14) 0.8008(17) 0.2455(11) 0.100(6) Uani 1 1 d . U . . .
H36A H 0.4861 0.8551 0.2208 0.151 Uiso 1 1 calc R U . . .
H36B H 0.4932 0.7408 0.2345 0.151 Uiso 1 1 calc R U . . .
H36C H 0.4699 0.8129 0.2948 0.151 Uiso 1 1 calc R U . . .
Sb1A Sb 0.249(2) 0.2147(6) 0.0563(5) 0.032(3) Uani 0.185(19) 1 d . . P A 2
Pd1A Pd 0.214(3) 0.1598(6) -0.0694(4) 0.035(4) Uani 0.185(19) 1 d . . 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
Sb1 C1 2.086(10) . ?
Sb1 N2 2.329(10) . ?
Sb1 N1 2.466(9) . ?
Sb1 Pd1 2.541(2) . ?
Pd1 C17 1.958(11) . ?
Pd1 N3 2.207(8) . ?
Pd1 Cl1 2.420(4) . ?
Fe1 C25 1.982(14) . ?
Fe1 C26 1.995(12) . ?
Fe1 C18 2.012(12) . ?
Fe1 C20 2.013(11) . ?
Fe1 C21 2.012(11) . ?
Fe1 C19 2.023(12) . ?
Fe1 C27 2.053(11) . ?
Fe1 C29 2.052(13) . ?
Fe1 C28 2.060(12) . ?
Fe1 C17 2.064(11) . ?
Cl1 Pd1A 2.281(8) . ?
C9 C8 1.487(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 N3 1.463(14) . ?
C22 C18 1.525(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.369(16) . ?
C21 C17 1.472(15) . ?
C21 H21 0.9300 . ?
C17 C18 1.436(15) . ?
C17 Pd1A 2.30(2) . ?
C3 C4 1.386(15) . ?
C3 C2 1.415(13) . ?
C3 H3 0.9300 . ?
C16 C13 1.532(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C12 1.290(13) . ?
N2 C13 1.476(12) . ?
C7 N1 1.300(13) . ?
C7 C2 1.429(14) . ?
C7 H7 0.9300 . ?
N1 C8 1.453(14) . ?
N1 Sb1A 1.99(3) . ?
C1 C6 1.386(14) . ?
C1 C2 1.433(14) . ?
C1 Sb1A 2.143(14) . ?
C5 C4 1.373(14) . ?
C5 C6 1.403(14) . ?
C5 H5 0.9300 . ?
C13 C14 1.528(16) . ?
C13 C15 1.563(16) . ?
N3 C23 1.466(15) . ?
N3 C24 1.465(16) . ?
N3 Pd1A 2.353(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 C8 1.489(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 H4 0.9300 . ?
C12 C6 1.440(14) . ?
C12 H12 0.9300 . ?
C19 C20 1.411(16) . ?
C19 C18 1.411(16) . ?
C19 H19 0.9300 . ?
C27 C28 1.402(18) . ?
C27 C26 1.396(18) . ?
C27 H27 0.9300 . ?
C8 C10 1.567(19) . ?
C29 C25 1.38(2) . ?
C29 C28 1.431(17) . ?
C29 H29 0.9300 . ?
C26 C25 1.38(2) . ?
C26 H26 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C28 H28 0.9300 . ?
C34 C33 1.33(2) . ?
C34 C35 1.38(2) . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C35 C30 1.33(2) . ?
C35 H35 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C32 C31 1.34(3) . ?
C32 C33 1.43(2) . ?
C32 H32 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25 0.9300 . ?
C30 C31 1.48(2) . ?
C30 C36 1.47(2) . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Sb1A Pd1A 2.534(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 N2 74.1(4) . . ?
C1 Sb1 N1 72.3(4) . . ?
N2 Sb1 N1 146.4(3) . . ?
C1 Sb1 Pd1 116.1(3) . . ?
N2 Sb1 Pd1 99.2(2) . . ?
N1 Sb1 Pd1 96.1(2) . . ?
C17 Pd1 N3 82.5(4) . . ?
C17 Pd1 Cl1 170.2(4) . . ?
N3 Pd1 Cl1 92.4(2) . . ?
C17 Pd1 Sb1 99.5(3) . . ?
N3 Pd1 Sb1 176.8(3) . . ?
Cl1 Pd1 Sb1 86.02(10) . . ?
C25 Fe1 C26 40.7(6) . . ?
C25 Fe1 C18 126.1(6) . . ?
C26 Fe1 C18 111.1(5) . . ?
C25 Fe1 C20 154.0(6) . . ?
C26 Fe1 C20 162.9(5) . . ?
C18 Fe1 C20 67.9(5) . . ?
C25 Fe1 C21 119.6(6) . . ?
C26 Fe1 C21 157.1(5) . . ?
C18 Fe1 C21 68.8(5) . . ?
C20 Fe1 C21 39.8(4) . . ?
C25 Fe1 C19 163.5(6) . . ?
C26 Fe1 C19 127.0(5) . . ?
C18 Fe1 C19 40.9(5) . . ?
C20 Fe1 C19 40.9(5) . . ?
C21 Fe1 C19 69.0(5) . . ?
C25 Fe1 C27 69.3(6) . . ?
C26 Fe1 C27 40.3(5) . . ?
C18 Fe1 C27 123.0(5) . . ?
C20 Fe1 C27 124.7(5) . . ?
C21 Fe1 C27 159.4(5) . . ?
C19 Fe1 C27 107.8(5) . . ?
C25 Fe1 C29 40.1(6) . . ?
C26 Fe1 C29 66.4(6) . . ?
C18 Fe1 C29 161.9(5) . . ?
C20 Fe1 C29 120.0(6) . . ?
C21 Fe1 C29 106.2(5) . . ?
C19 Fe1 C29 155.2(5) . . ?
C27 Fe1 C29 67.7(5) . . ?
C25 Fe1 C28 68.8(6) . . ?
C26 Fe1 C28 66.8(6) . . ?
C18 Fe1 C28 156.6(5) . . ?
C20 Fe1 C28 106.9(6) . . ?
C21 Fe1 C28 122.8(5) . . ?
C19 Fe1 C28 120.1(5) . . ?
C27 Fe1 C28 39.9(5) . . ?
C29 Fe1 C28 40.7(5) . . ?
C25 Fe1 C17 105.8(5) . . ?
C26 Fe1 C17 122.0(5) . . ?
C18 Fe1 C17 41.2(4) . . ?
C20 Fe1 C17 69.4(5) . . ?
C21 Fe1 C17 42.3(4) . . ?
C19 Fe1 C17 70.3(4) . . ?
C27 Fe1 C17 157.6(5) . . ?
C29 Fe1 C17 123.4(5) . . ?
C28 Fe1 C17 160.5(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C22 C18 109.5(9) . . ?
N3 C22 H22A 109.8 . . ?
C18 C22 H22A 109.8 . . ?
N3 C22 H22B 109.8 . . ?
C18 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C20 C21 C17 109.4(10) . . ?
C20 C21 Fe1 70.1(6) . . ?
C17 C21 Fe1 70.7(6) . . ?
C20 C21 H21 125.3 . . ?
C17 C21 H21 125.3 . . ?
Fe1 C21 H21 125.4 . . ?
C18 C17 C21 102.8(9) . . ?
C18 C17 Pd1 114.6(8) . . ?
C21 C17 Pd1 141.8(8) . . ?
C18 C17 Fe1 67.4(6) . . ?
C21 C17 Fe1 67.0(6) . . ?
Pd1 C17 Fe1 134.2(6) . . ?
C18 C17 Pd1A 113.6(8) . . ?
C21 C17 Pd1A 143.2(8) . . ?
Fe1 C17 Pd1A 121.6(9) . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 N2 C13 122.0(9) . . ?
C12 N2 Sb1 112.6(7) . . ?
C13 N2 Sb1 125.3(7) . . ?
N1 C7 C2 119.4(10) . . ?
N1 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C7 N1 C8 120.8(9) . . ?
C7 N1 Sb1A 115.0(8) . . ?
C8 N1 Sb1A 123.7(8) . . ?
C7 N1 Sb1 111.0(7) . . ?
C8 N1 Sb1 128.0(7) . . ?
C6 C1 C2 120.2(9) . . ?
C6 C1 Sb1 118.7(7) . . ?
C2 C1 Sb1 120.9(7) . . ?
C6 C1 Sb1A 132.2(11) . . ?
C2 C1 Sb1A 107.0(11) . . ?
C4 C5 C6 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N2 C13 C14 107.1(9) . . ?
N2 C13 C16 115.0(9) . . ?
C14 C13 C16 109.8(9) . . ?
N2 C13 C15 107.0(8) . . ?
C14 C13 C15 108.9(10) . . ?
C16 C13 C15 108.9(10) . . ?
C23 N3 C22 109.8(11) . . ?
C23 N3 C24 106.1(11) . . ?
C22 N3 C24 112.0(10) . . ?
C23 N3 Pd1 104.7(7) . . ?
C22 N3 Pd1 108.4(6) . . ?
C24 N3 Pd1 115.4(8) . . ?
C23 N3 Pd1A 115.9(10) . . ?
C22 N3 Pd1A 110.1(7) . . ?
C24 N3 Pd1A 102.7(10) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N2 C12 C6 118.6(10) . . ?
N2 C12 H12 120.7 . . ?
C6 C12 H12 120.7 . . ?
C20 C19 C18 105.7(10) . . ?
C20 C19 Fe1 69.1(7) . . ?
C18 C19 Fe1 69.1(7) . . ?
C20 C19 H19 127.2 . . ?
C18 C19 H19 127.2 . . ?
Fe1 C19 H19 126.1 . . ?
C28 C27 C26 105.8(11) . . ?
C28 C27 Fe1 70.3(7) . . ?
C26 C27 Fe1 67.6(7) . . ?
C28 C27 H27 127.1 . . ?
C26 C27 H27 127.1 . . ?
Fe1 C27 H27 126.5 . . ?
N1 C8 C9 109.2(9) . . ?
N1 C8 C11 116.9(10) . . ?
C9 C8 C11 112.5(12) . . ?
N1 C8 C10 104.3(10) . . ?
C9 C8 C10 106.0(12) . . ?
C11 C8 C10 107.1(11) . . ?
C19 C18 C17 111.6(10) . . ?
C19 C18 C22 130.4(10) . . ?
C17 C18 C22 118.0(10) . . ?
C19 C18 Fe1 70.0(7) . . ?
C17 C18 Fe1 71.3(6) . . ?
C22 C18 Fe1 125.6(9) . . ?
C25 C29 C28 108.5(13) . . ?
C25 C29 Fe1 67.3(8) . . ?
C28 C29 Fe1 69.9(7) . . ?
C25 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Fe1 C29 H29 128.6 . . ?
C25 C26 C27 111.3(13) . . ?
C25 C26 Fe1 69.2(8) . . ?
C27 C26 Fe1 72.1(7) . . ?
C25 C26 H26 124.3 . . ?
C27 C26 H26 124.3 . . ?
Fe1 C26 H26 126.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C2 C1 119.0(9) . . ?
C3 C2 C7 124.8(9) . . ?
C1 C2 C7 116.1(9) . . ?
C1 C6 C5 119.2(9) . . ?
C1 C6 C12 116.0(9) . . ?
C5 C6 C12 124.8(10) . . ?
C27 C28 C29 107.6(12) . . ?
C27 C28 Fe1 69.8(7) . . ?
C29 C28 Fe1 69.3(7) . . ?
C27 C28 H28 126.2 . . ?
C29 C28 H28 126.2 . . ?
Fe1 C28 H28 126.3 . . ?
C33 C34 C35 119.9(14) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C21 C20 C19 110.5(11) . . ?
C21 C20 Fe1 70.1(7) . . ?
C19 C20 Fe1 69.9(7) . . ?
C21 C20 H20 124.7 . . ?
C19 C20 H20 124.7 . . ?
Fe1 C20 H20 126.8 . . ?
C30 C35 C34 123.1(15) . . ?
C30 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31 C32 C33 120.4(16) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C25 C29 106.5(12) . . ?
C26 C25 Fe1 70.1(8) . . ?
C29 C25 Fe1 72.7(8) . . ?
C26 C25 H25 126.7 . . ?
C29 C25 H25 126.7 . . ?
Fe1 C25 H25 122.2 . . ?
C35 C30 C31 117.6(16) . . ?
C35 C30 C36 126.7(17) . . ?
C31 C30 C36 115.7(18) . . ?
C34 C33 C32 120.3(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C31 C30 118.6(18) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 Sb1A C1 81.7(7) . . ?
N1 Sb1A Pd1A 93.8(4) . . ?
C1 Sb1A Pd1A 113.1(4) . . ?
Cl1 Pd1A C17 144.4(16) . . ?
Cl1 Pd1A N3 92.4(4) . . ?
C17 Pd1A N3 72.5(6) . . ?
Cl1 Pd1A Sb1A 88.9(3) . . ?
C17 Pd1A Sb1A 99.7(4) . . ?
N3 Pd1A Sb1A 167.8(10) . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.206
