# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_117419
_database_code_depnum_ccdc_archive 'CCDC 2274338'
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_database_code_ICSD              117419
_audit_creation_date             2023-02-01
_chemical_name_common            'Cesium iron selenide (0.82/1.62/2)'
_chemical_formula_structural     'Cs0.82 Fe1.62 Se2'
_chemical_formula_sum            'Cs0.82 Fe1.62 Se2'
_chemical_name_structure_type    ThCr2Si2#BaZn2P2
_exptl_crystal_density_diffrn    5.
_diffrn_ambient_temperature      30.
_cell_length_a                   3.9472(2)
_cell_length_b                   3.9472(2)
_cell_length_c                   15.2401(1)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     237.45
_cell_formula_units_Z            2
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_IT_number           139
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'y, x, -z'
2 '-y, -x, -z'
3 '-y, x, -z'
4 'y, -x, -z'
5 '-x, y, -z'
6 'x, -y, -z'
7 'x, y, -z'
8 '-x, -y, -z'
9 '-y, -x, z'
10 'y, x, z'
11 'y, -x, z'
12 '-y, x, z'
13 'x, -y, z'
14 '-x, y, z'
15 '-x, -y, z'
16 'x, y, z'
17 'y+1/2, x+1/2, -z+1/2'
18 '-y+1/2, -x+1/2, -z+1/2'
19 '-y+1/2, x+1/2, -z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, y+1/2, -z+1/2'
22 'x+1/2, -y+1/2, -z+1/2'
23 'x+1/2, y+1/2, -z+1/2'
24 '-x+1/2, -y+1/2, -z+1/2'
25 '-y+1/2, -x+1/2, z+1/2'
26 'y+1/2, x+1/2, z+1/2'
27 'y+1/2, -x+1/2, z+1/2'
28 '-y+1/2, x+1/2, z+1/2'
29 'x+1/2, -y+1/2, z+1/2'
30 '-x+1/2, y+1/2, z+1/2'
31 '-x+1/2, -y+1/2, z+1/2'
32 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
Fe2+ 2
Se2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cs1 Cs1+ 2 b 0.5 0.5 0 . 0.82(6)
Fe1 Fe2+ 4 d 0.5 0 0.25 . 0.81(1)
Se1 Se2- 4 e 0 0 0.1540(3) . 1.
#End of TTdata_117419-ICSD
####################################################################### 
# 
# 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_TBA_SnPcFeCO4
_database_code_depnum_ccdc_archive 'CCDC 2208599'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H52 Fe N9 O4 Sn'
_chemical_formula_weight         1041.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.5750(10)
_cell_length_b                   26.240(2)
_cell_length_c                   14.6840(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.485(10)
_cell_angle_gamma                90
_cell_volume                     4730.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39000
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             2140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.638
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70930
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         36.863
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             9716
_reflns_number_gt                8084
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_vrf_PLAT029_TBA_SnPcFeCO4       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.929 Why?
RESPONSE: The use of a square detector containing several small shadowed areas
might be the reason for some incompleteness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9716
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Sn1 Sn 0.87362(2) 0.07725(2) 0.33919(2) 0.02300(8) Uani 1 1 d . . . A 1
Fe1 Fe 0.90693(4) 0.16058(2) 0.26799(3) 0.02761(12) Uani 1 1 d . . . A 1
O1 O 0.9454(3) 0.26163(10) 0.1967(2) 0.0530(8) Uani 1 1 d . . . A 1
O2 O 0.8949(3) 0.20408(10) 0.44948(19) 0.0513(8) Uani 1 1 d . . . A 1
O3 O 1.1130(2) 0.11670(10) 0.24165(18) 0.0388(6) Uani 1 1 d . . . A 1
O4 O 0.7148(3) 0.13958(12) 0.1194(2) 0.0576(8) Uani 1 1 d . . . A 1
N1 N 0.9080(2) 0.01254(10) 0.26130(17) 0.0263(6) Uani 1 1 d . . . A 1
N2 N 0.7295(2) -0.00039(10) 0.15780(18) 0.0288(6) Uani 1 1 d . . . A 1
N3 N 0.7108(2) 0.04899(10) 0.29468(17) 0.0264(6) Uani 1 1 d . . . A 1
N4 N 0.6237(2) 0.09039(10) 0.40853(19) 0.0287(6) Uani 1 1 d . . . A 1
N5 N 0.8201(2) 0.08622(10) 0.46766(18) 0.0262(6) Uani 1 1 d . . . A 1
N6 N 0.9975(2) 0.09304(10) 0.57675(18) 0.0277(6) Uani 1 1 d . . . A 1
N7 N 1.0167(2) 0.05013(10) 0.43329(17) 0.0255(6) Uani 1 1 d . . . A 1
N8 N 1.1043(2) 0.00659(10) 0.32191(18) 0.0264(6) Uani 1 1 d . . . A 1
C1 C 1.0130(3) -0.00166(11) 0.2578(2) 0.0259(7) Uani 1 1 d . . . A 1
C2 C 1.0100(3) -0.02817(12) 0.1707(2) 0.0274(7) Uani 1 1 d . . . A 1
C3 C 1.0935(3) -0.04771(12) 0.1308(2) 0.0302(7) Uani 1 1 d . . . A 1
H3 H 1.1675 -0.0466 0.1632 0.036 Uiso 1 1 calc R U . A 1
C4 C 1.0633(3) -0.06871(13) 0.0420(2) 0.0351(8) Uani 1 1 d . . . A 1
H4 H 1.1181 -0.0814 0.0124 0.042 Uiso 1 1 calc R U . A 1
C5 C 0.9538(3) -0.07146(13) -0.0049(2) 0.0364(8) Uani 1 1 d . . . A 1
H5 H 0.9358 -0.0859 -0.0657 0.044 Uiso 1 1 calc R U . A 1
C6 C 0.8716(3) -0.05364(13) 0.0355(2) 0.0326(7) Uani 1 1 d . . . A 1
H6 H 0.7974 -0.0569 0.0045 0.039 Uiso 1 1 calc R U . A 1
C7 C 0.9005(3) -0.03062(12) 0.1235(2) 0.0284(7) Uani 1 1 d . . . A 1
C8 C 0.8376(3) -0.00519(12) 0.1803(2) 0.0275(7) Uani 1 1 d . . . A 1
C9 C 0.6718(3) 0.02254(12) 0.2116(2) 0.0276(7) Uani 1 1 d . . . A 1
C10 C 0.5546(3) 0.02236(12) 0.1933(2) 0.0276(7) Uani 1 1 d . . . A 1
C11 C 0.4761(3) -0.00051(13) 0.1228(2) 0.0317(8) Uani 1 1 d . . . A 1
H11 H 0.4963 -0.0183 0.0728 0.038 Uiso 1 1 calc R U . A 1
C12 C 0.3678(3) 0.00368(14) 0.1286(2) 0.0358(8) Uani 1 1 d . . . A 1
H12 H 0.3131 -0.0112 0.0813 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.3370(3) 0.02948(13) 0.2030(3) 0.0346(8) Uani 1 1 d . . . A 1
H13 H 0.2622 0.0316 0.2053 0.042 Uiso 1 1 calc R U . A 1
C14 C 0.4150(3) 0.05180(12) 0.2727(2) 0.0307(7) Uani 1 1 d . . . A 1
H14 H 0.3947 0.0689 0.3234 0.037 Uiso 1 1 calc R U . A 1
C15 C 0.5235(3) 0.04868(12) 0.2670(2) 0.0268(7) Uani 1 1 d . . . A 1
C16 C 0.6223(3) 0.06534(12) 0.3290(2) 0.0266(7) Uani 1 1 d . . . A 1
C17 C 0.7145(3) 0.09822(12) 0.4727(2) 0.0273(7) Uani 1 1 d . . . A 1
C18 C 0.7155(3) 0.11827(12) 0.5646(2) 0.0294(7) Uani 1 1 d . . . A 1
C19 C 0.6304(3) 0.13373(12) 0.6061(2) 0.0313(7) Uani 1 1 d . . . A 1
H19 H 0.5568 0.1338 0.5725 0.038 Uiso 1 1 calc R U . A 1
C20 C 0.6586(3) 0.14894(13) 0.6990(2) 0.0372(9) Uani 1 1 d . . . A 1
H20 H 0.6031 0.1602 0.7291 0.045 Uiso 1 1 calc R U . A 1
C21 C 0.7666(3) 0.14808(14) 0.7492(2) 0.0362(8) Uani 1 1 d . . . A 1
H21 H 0.7826 0.1581 0.8129 0.043 Uiso 1 1 calc R U . A 1
C22 C 0.8509(3) 0.13293(13) 0.7081(2) 0.0314(7) Uani 1 1 d . . . A 1
H22 H 0.9242 0.1326 0.7423 0.038 Uiso 1 1 calc R U . A 1
C23 C 0.8238(3) 0.11809(12) 0.6138(2) 0.0277(7) Uani 1 1 d . . . A 1
C24 C 0.8899(3) 0.09826(12) 0.5524(2) 0.0267(7) Uani 1 1 d . . . A 1
C25 C 1.0554(3) 0.07063(12) 0.5216(2) 0.0274(7) Uani 1 1 d . . . A 1
C26 C 1.1719(3) 0.06327(12) 0.5480(2) 0.0274(7) Uani 1 1 d . . . A 1
C27 C 1.2503(3) 0.07719(13) 0.6272(2) 0.0320(8) Uani 1 1 d . . . A 1
H27 H 1.2298 0.0936 0.6785 0.038 Uiso 1 1 calc R U . A 1
C28 C 1.3580(3) 0.06640(13) 0.6288(2) 0.0334(8) Uani 1 1 d . . . A 1
H28 H 1.4125 0.0768 0.6809 0.040 Uiso 1 1 calc R U . A 1
C29 C 1.3889(3) 0.04034(13) 0.5551(2) 0.0324(7) Uani 1 1 d . . . A 1
H29 H 1.4636 0.0331 0.5583 0.039 Uiso 1 1 calc R U . A 1
C30 C 1.3117(3) 0.02497(12) 0.4776(2) 0.0297(7) Uani 1 1 d . . . A 1
H30 H 1.3321 0.0064 0.4285 0.036 Uiso 1 1 calc R U . A 1
C31 C 1.2031(3) 0.03771(12) 0.4739(2) 0.0269(7) Uani 1 1 d . . . A 1
C32 C 1.1046(3) 0.02941(12) 0.4024(2) 0.0275(7) Uani 1 1 d . . . A 1
C49 C 0.9303(3) 0.22181(14) 0.2239(2) 0.0362(8) Uani 1 1 d . . . A 1
C50 C 0.8984(4) 0.18620(13) 0.3785(2) 0.0375(8) Uani 1 1 d . . . A 1
C51 C 1.0314(3) 0.13318(12) 0.2533(2) 0.0305(7) Uani 1 1 d . . . A 1
C52 C 0.7891(3) 0.14698(14) 0.1785(3) 0.0380(8) Uani 1 1 d . . . A 1
N9 N 0.6229(3) -0.20230(11) -0.16961(19) 0.0324(6) Uani 1 1 d . . . B 1
C33 C 0.6523(3) -0.17685(14) -0.2542(2) 0.0370(8) Uani 1 1 d . . . B 1
H33A H 0.5844 -0.1637 -0.2945 0.044 Uiso 1 1 calc R U . B 1
H33B H 0.6994 -0.1472 -0.2322 0.044 Uiso 1 1 calc R U . B 1
C34 C 0.7097(4) -0.20985(15) -0.3137(2) 0.0405(9) Uani 1 1 d . . . B 1
H34A H 0.6717 -0.2430 -0.3264 0.049 Uiso 1 1 calc R U . B 1
H34B H 0.7855 -0.2165 -0.2800 0.049 Uiso 1 1 calc R U . B 1
C35 C 0.7097(4) -0.18217(17) -0.4061(3) 0.0479(10) Uani 1 1 d . . . B 1
H35A H 0.6344 -0.1810 -0.4440 0.057 Uiso 1 1 calc R U . B 1
H35B H 0.7347 -0.1466 -0.3925 0.057 Uiso 1 1 calc R U . B 1
C36 C 0.7826(4) -0.2080(2) -0.4621(3) 0.0601(13) Uani 1 1 d . . . B 1
H36A H 0.8573 -0.2095 -0.4249 0.090 Uiso 1 1 calc R U . B 1
H36B H 0.7816 -0.1886 -0.5193 0.090 Uiso 1 1 calc R U . B 1
H36C H 0.7561 -0.2427 -0.4784 0.090 Uiso 1 1 calc R U . B 1
C37 C 0.5342(3) -0.24204(14) -0.1995(3) 0.0380(8) Uani 1 1 d . . . B 1
H37A H 0.5173 -0.2573 -0.1426 0.046 Uiso 1 1 calc R U . B 1
H37B H 0.5636 -0.2695 -0.2332 0.046 Uiso 1 1 calc R U . B 1
C38A C 0.4280(4) -0.22327(16) -0.2611(3) 0.0444(9) Uani 0.741(11) 1 d . . P B 1
H38A H 0.3960 -0.1965 -0.2279 0.053 Uiso 1 1 calc R U . B 1
H38B H 0.4429 -0.2082 -0.3189 0.053 Uiso 1 1 calc R U . B 1
C39A C 0.3482(4) -0.2667(2) -0.2859(4) 0.0680(15) Uani 0.741(11) 1 d . . P B 1
H39A H 0.2811 -0.2533 -0.3270 0.082 Uiso 0.741(11) 1 calc R U P B 1
H39B H 0.3798 -0.2920 -0.3223 0.082 Uiso 0.741(11) 1 calc R U P B 1
C40A C 0.3187(6) -0.2920(3) -0.2105(5) 0.063(2) Uani 0.741(11) 1 d . . P B 1
H40A H 0.3827 -0.3092 -0.1732 0.095 Uiso 0.741(11) 1 calc R U P B 1
H40B H 0.2621 -0.3172 -0.2343 0.095 Uiso 0.741(11) 1 calc R U P B 1
H40C H 0.2909 -0.2672 -0.1716 0.095 Uiso 0.741(11) 1 calc R U P B 1
C41 C 0.5858(3) -0.15946(13) -0.1139(2) 0.0356(8) Uani 1 1 d . . . B 1
H41A H 0.6462 -0.1347 -0.0968 0.043 Uiso 1 1 calc R U . B 1
H41B H 0.5243 -0.1416 -0.1550 0.043 Uiso 1 1 calc R U . B 1
C42 C 0.5501(3) -0.17529(14) -0.0255(2) 0.0381(8) Uani 1 1 d . . . B 1
H42A H 0.6078 -0.1961 0.0141 0.046 Uiso 1 1 calc R U . B 1
H42B H 0.4831 -0.1962 -0.0417 0.046 Uiso 1 1 calc R U . B 1
C43 C 0.5284(4) -0.12758(14) 0.0279(2) 0.0398(9) Uani 1 1 d . . . B 1
H43A H 0.5969 -0.1080 0.0474 0.048 Uiso 1 1 calc R U . B 1
H43B H 0.4750 -0.1056 -0.0137 0.048 Uiso 1 1 calc R U . B 1
C44 C 0.4853(5) -0.14117(17) 0.1126(3) 0.0582(13) Uani 1 1 d . . . B 1
H44A H 0.4146 -0.1582 0.0931 0.087 Uiso 1 1 calc R U . B 1
H44B H 0.4764 -0.1101 0.1472 0.087 Uiso 1 1 calc R U . B 1
H44C H 0.5366 -0.1641 0.1527 0.087 Uiso 1 1 calc R U . B 1
C45 C 0.7201(3) -0.23073(13) -0.1118(2) 0.0319(7) Uani 1 1 d . . . B 1
H45A H 0.6959 -0.2486 -0.0604 0.038 Uiso 1 1 calc R U . B 1
H45B H 0.7431 -0.2571 -0.1518 0.038 Uiso 1 1 calc R U . B 1
C46 C 0.8186(3) -0.19826(13) -0.0700(2) 0.0341(8) Uani 1 1 d . . . B 1
H46A H 0.8015 -0.1761 -0.0205 0.041 Uiso 1 1 calc R U . B 1
H46B H 0.8377 -0.1762 -0.1188 0.041 Uiso 1 1 calc R U . B 1
C47 C 0.9139(3) -0.23283(14) -0.0291(3) 0.0387(9) Uani 1 1 d . . . B 1
H47A H 0.9278 -0.2561 -0.0783 0.046 Uiso 1 1 calc R U . B 1
H47B H 0.8948 -0.2539 0.0209 0.046 Uiso 1 1 calc R U . B 1
C48 C 1.0172(4) -0.20282(16) 0.0107(3) 0.0472(10) Uani 1 1 d . . . B 1
H48A H 1.0376 -0.1825 -0.0390 0.071 Uiso 1 1 calc R U . B 1
H48B H 1.0764 -0.2265 0.0365 0.071 Uiso 1 1 calc R U . B 1
H48C H 1.0042 -0.1801 0.0601 0.071 Uiso 1 1 calc R U . B 1
C38B C 0.4280(4) -0.22327(16) -0.2611(3) 0.0444(9) Uani 0.259(11) 1 d . . P B 2
C39B C 0.3482(4) -0.2667(2) -0.2859(4) 0.0680(15) Uani 0.259(11) 1 d . . P B 2
H39C H 0.2974 -0.2613 -0.2438 0.082 Uiso 0.259(11) 1 calc R U P B 2
H39D H 0.3063 -0.2572 -0.3487 0.082 Uiso 0.259(11) 1 calc R U P B 2
C40B C 0.3547(16) -0.3218(7) -0.2910(12) 0.055(6) Uani 0.259(11) 1 d . . P B 2
H40D H 0.3983 -0.3312 -0.3363 0.083 Uiso 0.259(11) 1 calc R U P B 2
H40E H 0.2813 -0.3359 -0.3107 0.083 Uiso 0.259(11) 1 calc R U P B 2
H40F H 0.3891 -0.3354 -0.2296 0.083 Uiso 0.259(11) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N7 2.139(3) . ?
Sn1 N3 2.142(3) . ?
Sn1 N1 2.143(3) . ?
Sn1 N5 2.148(3) . ?
Sn1 Fe1 2.4978(5) . ?
Fe1 C51 1.777(4) . ?
Fe1 C49 1.780(4) . ?
Fe1 C50 1.781(3) . ?
Fe1 C52 1.791(4) . ?
O1 C49 1.149(4) . ?
O2 C50 1.153(4) . ?
O3 C51 1.160(4) . ?
O4 C52 1.146(5) . ?
N1 C1 1.384(4) . ?
N1 C8 1.399(4) . ?
N2 C9 1.327(4) . ?
N2 C8 1.334(5) . ?
N3 C16 1.386(4) . ?
N3 C9 1.397(4) . ?
N4 C17 1.329(4) . ?
N4 C16 1.337(4) . ?
N5 C17 1.383(5) . ?
N5 C24 1.395(4) . ?
N6 C24 1.330(5) . ?
N6 C25 1.336(4) . ?
N7 C25 1.391(4) . ?
N7 C32 1.392(4) . ?
N8 C32 1.325(4) . ?
N8 C1 1.336(4) . ?
C1 C2 1.450(4) . ?
C2 C7 1.403(5) . ?
C2 C3 1.404(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.403(6) . ?
C5 C6 1.380(5) . ?
C6 C7 1.401(4) . ?
C7 C8 1.433(5) . ?
C9 C10 1.439(5) . ?
C10 C11 1.401(5) . ?
C10 C15 1.409(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.408(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.439(5) . ?
C17 C18 1.445(4) . ?
C18 C23 1.397(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.398(6) . ?
C21 C22 1.387(5) . ?
C22 C23 1.407(4) . ?
C23 C24 1.449(5) . ?
C25 C26 1.446(5) . ?
C26 C27 1.401(5) . ?
C26 C31 1.404(5) . ?
C27 C28 1.379(6) . ?
C28 C29 1.405(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.396(5) . ?
C31 C32 1.457(5) . ?
N9 C37 1.521(5) . ?
N9 C41 1.522(4) . ?
N9 C45 1.523(4) . ?
N9 C33 1.525(4) . ?
C33 C34 1.518(5) . ?
C34 C35 1.540(5) . ?
C35 C36 1.518(7) . ?
C37 C38A 1.524(6) . ?
C38A C39A 1.510(6) . ?
C39A C40A 1.407(9) . ?
C41 C42 1.520(5) . ?
C42 C43 1.533(5) . ?
C43 C44 1.503(5) . ?
C45 C46 1.519(5) . ?
C46 C47 1.520(5) . ?
C47 C48 1.523(6) . ?
C38B C39B 1.510(6) . ?
C39B C40B 1.450(19) . ?

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
N7 Sn1 N3 134.15(10) . . ?
N7 Sn1 N1 80.95(10) . . ?
N3 Sn1 N1 81.51(11) . . ?
N7 Sn1 N5 81.28(10) . . ?
N3 Sn1 N5 81.14(10) . . ?
N1 Sn1 N5 133.87(10) . . ?
N7 Sn1 Fe1 111.58(7) . . ?
N3 Sn1 Fe1 114.27(7) . . ?
N1 Sn1 Fe1 113.50(7) . . ?
N5 Sn1 Fe1 112.61(7) . . ?
C51 Fe1 C49 95.86(16) . . ?
C51 Fe1 C50 119.45(17) . . ?
C49 Fe1 C50 92.15(16) . . ?
C51 Fe1 C52 116.14(17) . . ?
C49 Fe1 C52 95.09(17) . . ?
C50 Fe1 C52 122.71(19) . . ?
C51 Fe1 Sn1 85.90(10) . . ?
C49 Fe1 Sn1 176.44(11) . . ?
C50 Fe1 Sn1 84.29(11) . . ?
C52 Fe1 Sn1 86.89(12) . . ?
C1 N1 C8 108.2(3) . . ?
C1 N1 Sn1 122.5(2) . . ?
C8 N1 Sn1 123.6(2) . . ?
C9 N2 C8 123.7(3) . . ?
C16 N3 C9 108.2(3) . . ?
C16 N3 Sn1 124.9(2) . . ?
C9 N3 Sn1 124.8(2) . . ?
C17 N4 C16 122.8(3) . . ?
C17 N5 C24 109.1(3) . . ?
C17 N5 Sn1 124.0(2) . . ?
C24 N5 Sn1 123.5(2) . . ?
C24 N6 C25 122.5(3) . . ?
C25 N7 C32 108.2(3) . . ?
C25 N7 Sn1 123.3(2) . . ?
C32 N7 Sn1 122.4(2) . . ?
C32 N8 C1 122.5(3) . . ?
N8 C1 N1 127.8(3) . . ?
N8 C1 C2 123.6(3) . . ?
N1 C1 C2 108.6(3) . . ?
C7 C2 C3 121.3(3) . . ?
C7 C2 C1 107.0(3) . . ?
C3 C2 C1 131.6(3) . . ?
C4 C3 C2 117.3(3) . . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 118.3(3) . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 C8 132.2(3) . . ?
C2 C7 C8 107.3(3) . . ?
N2 C8 N1 127.1(3) . . ?
N2 C8 C7 124.1(3) . . ?
N1 C8 C7 108.8(3) . . ?
N2 C9 N3 127.6(3) . . ?
N2 C9 C10 123.9(3) . . ?
N3 C9 C10 108.5(3) . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 C9 132.0(3) . . ?
C15 C10 C9 107.3(3) . . ?
C12 C11 C10 117.7(3) . . ?
C11 C12 C13 121.6(3) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C15 118.6(3) . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 C16 132.0(3) . . ?
C10 C15 C16 106.9(3) . . ?
N4 C16 N3 127.6(3) . . ?
N4 C16 C15 123.3(3) . . ?
N3 C16 C15 109.1(3) . . ?
N4 C17 N5 127.9(3) . . ?
N4 C17 C18 123.4(3) . . ?
N5 C17 C18 108.5(3) . . ?
C23 C18 C19 121.7(3) . . ?
C23 C18 C17 107.1(3) . . ?
C19 C18 C17 131.1(3) . . ?
C20 C19 C18 116.9(4) . . ?
C19 C20 C21 121.7(3) . . ?
C22 C21 C20 121.5(3) . . ?
C21 C22 C23 117.5(3) . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 C24 107.7(3) . . ?
C22 C23 C24 131.5(3) . . ?
N6 C24 N5 128.6(3) . . ?
N6 C24 C23 123.8(3) . . ?
N5 C24 C23 107.6(3) . . ?
N6 C25 N7 127.5(3) . . ?
N6 C25 C26 123.3(3) . . ?
N7 C25 C26 109.2(3) . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 C25 132.7(3) . . ?
C31 C26 C25 107.0(3) . . ?
C28 C27 C26 118.2(3) . . ?
C27 C28 C29 121.4(3) . . ?
C30 C29 C28 120.9(4) . . ?
C29 C30 C31 117.8(3) . . ?
C30 C31 C26 121.3(3) . . ?
C30 C31 C32 131.6(3) . . ?
C26 C31 C32 107.0(3) . . ?
N8 C32 N7 128.2(3) . . ?
N8 C32 C31 123.2(3) . . ?
N7 C32 C31 108.6(3) . . ?
O1 C49 Fe1 179.0(3) . . ?
O2 C50 Fe1 177.8(3) . . ?
O3 C51 Fe1 177.6(3) . . ?
O4 C52 Fe1 177.6(4) . . ?
C37 N9 C41 111.7(3) . . ?
C37 N9 C45 106.0(3) . . ?
C41 N9 C45 111.4(3) . . ?
C37 N9 C33 110.9(3) . . ?
C41 N9 C33 105.7(3) . . ?
C45 N9 C33 111.2(3) . . ?
C34 C33 N9 116.6(3) . . ?
C33 C34 C35 109.2(3) . . ?
C36 C35 C34 112.5(4) . . ?
N9 C37 C38A 116.4(3) . . ?
C39A C38A C37 110.5(3) . . ?
C40A C39A C38A 116.1(5) . . ?
C42 C41 N9 116.0(3) . . ?
C41 C42 C43 109.4(3) . . ?
C44 C43 C42 111.5(3) . . ?
C46 C45 N9 115.9(3) . . ?
C45 C46 C47 109.2(3) . . ?
C46 C47 C48 112.2(3) . . ?
C40B C39B C38B 136.2(9) . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.102


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
####################################################################### 
# 
# 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_SnPc2-MoCO2
_database_code_depnum_ccdc_archive 'CCDC 2208600'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H53 Cl8 Mo N16 O2 Sn2'
_chemical_formula_weight         2067.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.4500(10)
_cell_length_b                   27.473(3)
_cell_length_c                   18.743(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.441(10)
_cell_angle_gamma                90
_cell_volume                     8202.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7100
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             4116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.999
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25475
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         31.767
_diffrn_reflns_theta_full        31.767
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.882
_reflns_number_total             12338
_reflns_number_gt                5354
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_vrf_PLAT029_SnPc2-MoCO2         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.882 Why?
RESPONSE: The use of a square detector, the presence of some shadows 
on the detector area, and omitting very weak (negative I) reflections 
can be the reasons for a low completeness.
;
_vrf_PLAT084_SnPc2-MoCO2         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: Weak diffraction from the crystal of poor quality is 
responsible for a high wR2 value.
;
_vrf_PLAT342_SnPc2-MoCO2         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03731 Ang.
RESPONSE: Weak diffraction from the crystal of poor quality is 
responsible for a low C-C bonds precision.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+64.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         12749
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.2431
_refine_ls_R_factor_gt           0.1281
_refine_ls_wR_factor_ref         0.3704
_refine_ls_wR_factor_gt          0.3251
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
Sn1 Sn 0.06129(9) 0.74247(7) 0.87555(7) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.1653(12) 0.6983(8) 0.9394(8) 0.059(5) Uani 1 1 d . U . . .
N2 N 0.0861(12) 0.6448(8) 0.9955(8) 0.057(5) Uani 1 1 d . . . . .
N3 N 0.1635(11) 0.7917(7) 0.8719(7) 0.048(5) Uani 1 1 d . U . . .
N4 N 0.0843(12) 0.8654(8) 0.8385(8) 0.053(5) Uani 1 1 d . U . . .
N5 N 0.0076(10) 0.8118(7) 0.8999(8) 0.047(5) Uani 1 1 d . . . . .
N6 N -0.0903(10) 0.7851(8) 0.9685(8) 0.049(5) Uani 1 1 d . . . . .
N7 N 0.0087(10) 0.7202(8) 0.9662(7) 0.052(5) Uani 1 1 d . . . . .
N8 N 0.2799(11) 0.7349(10) 0.8870(8) 0.066(7) Uani 1 1 d . . . . .
C1 C 0.1537(13) 0.6568(10) 0.9710(9) 0.049(6) Uani 1 1 d . . . . .
C2 C 0.2281(16) 0.6274(11) 0.9764(11) 0.061(7) Uani 1 1 d . . . . .
C3 C 0.2458(16) 0.5806(11) 1.0053(11) 0.063(7) Uani 1 1 d . . . . .
H3 H 0.2072 0.5629 1.0256 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3201(18) 0.5621(12) 1.0027(11) 0.079(9) Uani 1 1 d . . . . .
H4 H 0.3369 0.5316 1.0256 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3738(16) 0.5861(12) 0.9673(11) 0.070(8) Uani 1 1 d . . . . .
H5 H 0.4223 0.5700 0.9602 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3566(14) 0.6334(11) 0.9428(10) 0.059(7) Uani 1 1 d . . . . .
H6 H 0.3961 0.6516 0.9244 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2800(16) 0.6535(11) 0.9456(10) 0.063(7) Uani 1 1 d . . . . .
C8 C 0.2416(12) 0.6982(9) 0.9239(10) 0.042(5) Uani 1 1 d . U . . .
C9 C 0.240(2) 0.7755(10) 0.8694(10) 0.065(7) Uani 1 1 d . U . . .
C10 C 0.2775(14) 0.8142(11) 0.8335(11) 0.058(7) Uani 1 1 d . . . . .
C11 C 0.3550(13) 0.8174(10) 0.8152(10) 0.058(7) Uani 1 1 d . . . . .
H11 H 0.3951 0.7918 0.8247 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3691(18) 0.8615(14) 0.7816(11) 0.078(8) Uani 1 1 d . U . . .
H12 H 0.4209 0.8656 0.7685 0.094 Uiso 1 1 calc R U . . .
C13 C 0.313(2) 0.8985(13) 0.7671(12) 0.079(8) Uani 1 1 d . U . . .
H13 H 0.3285 0.9278 0.7470 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2347(17) 0.8960(12) 0.7796(12) 0.072(8) Uani 1 1 d . U . . .
H14 H 0.1936 0.9207 0.7649 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2208(16) 0.8537(12) 0.8159(10) 0.070(8) Uani 1 1 d . . . . .
C16 C 0.1487(15) 0.8379(10) 0.8425(11) 0.057(7) Uani 1 1 d . . . . .
C17 C 0.0200(17) 0.8543(10) 0.8687(13) 0.067(7) Uani 1 1 d . U . . .
C18 C -0.0429(16) 0.8897(9) 0.8790(11) 0.058(6) Uani 1 1 d . . . . .
C19 C -0.0580(16) 0.9381(11) 0.8589(10) 0.070(8) Uani 1 1 d . . . . .
H19 H -0.0278 0.9540 0.8285 0.084 Uiso 1 1 calc R U . . .
C20 C -0.1170(18) 0.9619(11) 0.8841(13) 0.079(9) Uani 1 1 d . . . . .
H20 H -0.1263 0.9956 0.8742 0.095 Uiso 1 1 calc R U . . .
C21 C -0.1639(15) 0.9373(10) 0.9241(12) 0.060(7) Uani 1 1 d . . . . .
H21 H -0.2070 0.9547 0.9386 0.072 Uiso 1 1 calc R U . . .
C22 C -0.1531(16) 0.8919(11) 0.9432(14) 0.070(7) Uani 1 1 d . . . . .
H22 H -0.1861 0.8763 0.9715 0.084 Uiso 1 1 calc R U . . .
C23 C -0.0884(14) 0.8666(11) 0.9191(9) 0.055(7) Uani 1 1 d . . . . .
C24 C -0.0577(15) 0.8139(12) 0.9318(10) 0.070(8) Uani 1 1 d . . . . .
C25 C -0.0612(14) 0.7400(11) 0.9850(9) 0.056(7) Uani 1 1 d . . . . .
C26 C -0.0894(16) 0.7035(11) 1.0270(9) 0.064(7) Uani 1 1 d . . . . .
C27 C -0.1575(14) 0.7070(13) 1.0609(11) 0.074(9) Uani 1 1 d . . . . .
H27 H -0.1897 0.7360 1.0586 0.089 Uiso 1 1 calc R U . . .
C28 C -0.1737(15) 0.6674(13) 1.0960(11) 0.073(9) Uani 1 1 d . . . . .
H28 H -0.2185 0.6689 1.1195 0.087 Uiso 1 1 calc R U . . .
C29 C -0.1270(15) 0.6220(11) 1.1006(10) 0.064(7) Uani 1 1 d . . . . .
H29 H -0.1409 0.5942 1.1254 0.077 Uiso 1 1 calc R U . . .
C30 C -0.0606(17) 0.6214(12) 1.0666(11) 0.073(8) Uani 1 1 d . . . . .
H30 H -0.0281 0.5929 1.0659 0.087 Uiso 1 1 calc R U . . .
C31 C -0.0446(13) 0.6629(10) 1.0349(11) 0.053(6) Uani 1 1 d . . . . .
C32 C 0.0223(14) 0.6739(9) 0.9968(11) 0.054(6) Uani 1 1 d . . . . .
Sn2 Sn -0.08710(10) 0.74298(7) 0.61410(7) 0.0505(5) Uani 1 1 d . . . . .
N9 N -0.0323(12) 0.7270(8) 0.5213(9) 0.057(5) Uani 1 1 d . . . . .
N10 N 0.0644(12) 0.7953(9) 0.5291(8) 0.060(6) Uani 1 1 d . . . . .
N11 N -0.0402(9) 0.8131(8) 0.5939(7) 0.052(5) Uani 1 1 d . U . . .
N12 N -0.1291(15) 0.8622(8) 0.6570(9) 0.064(6) Uani 1 1 d . . . . .
N13 N -0.1956(12) 0.7834(10) 0.6131(10) 0.068(6) Uani 1 1 d . U . . .
N14 N -0.2952(13) 0.7212(9) 0.5963(9) 0.067(6) Uani 1 1 d . . . . .
N15 N -0.1811(11) 0.6972(9) 0.5499(9) 0.062(6) Uani 1 1 d . . . . .
N16 N -0.0961(12) 0.6469(8) 0.4874(8) 0.054(5) Uani 1 1 d . . . . .
C33 C -0.0408(16) 0.6785(10) 0.4915(10) 0.055(6) Uani 1 1 d . . . . .
C34 C 0.0295(15) 0.6751(11) 0.4602(10) 0.059(7) Uani 1 1 d . . . . .
C35 C 0.0556(17) 0.6350(11) 0.4196(10) 0.073(8) Uani 1 1 d . . . . .
H35 H 0.0267 0.6047 0.4132 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1270(16) 0.6433(12) 0.3898(12) 0.071(8) Uani 1 1 d . . . . .
H36 H 0.1453 0.6182 0.3626 0.085 Uiso 1 1 calc R U . . .
C37 C 0.1708(16) 0.6887(14) 0.4005(12) 0.075(9) Uani 1 1 d . . . . .
H37 H 0.2180 0.6934 0.3807 0.090 Uiso 1 1 calc R U . . .
C38 C 0.146(2) 0.7243(12) 0.4378(12) 0.082(9) Uani 1 1 d . . . . .
H38 H 0.1763 0.7541 0.4452 0.098 Uiso 1 1 calc R U . . .
C39 C 0.0743(17) 0.7182(12) 0.4670(12) 0.072(8) Uani 1 1 d . . . . .
C40 C 0.0355(14) 0.7493(11) 0.5086(10) 0.055(7) Uani 1 1 d . . . . .
C41 C 0.0293(14) 0.8246(9) 0.5716(11) 0.052(6) Uani 1 1 d . U . . .
C42 C 0.0546(14) 0.8727(11) 0.5889(11) 0.061(7) Uani 1 1 d . U . . .
C43 C 0.1194(16) 0.9008(12) 0.5697(12) 0.074(8) Uani 1 1 d . . . . .
H43 H 0.1540 0.8893 0.5396 0.089 Uiso 1 1 calc R U . . .
C44 C 0.125(2) 0.9484(12) 0.6016(14) 0.090(10) Uani 1 1 d . . . . .
H44 H 0.1718 0.9681 0.5987 0.108 Uiso 1 1 calc R U . . .
C45 C 0.0701(19) 0.9667(11) 0.6347(13) 0.073(8) Uani 1 1 d . . . . .
H45 H 0.0756 1.0000 0.6489 0.088 Uiso 1 1 calc R U . . .
C46 C 0.0066(17) 0.9412(10) 0.6497(10) 0.065(7) Uani 1 1 d . . . . .
H46 H -0.0311 0.9560 0.6742 0.078 Uiso 1 1 calc R U . . .
C47 C -0.0023(15) 0.8925(11) 0.6282(11) 0.060(7) Uani 1 1 d . . . . .
C48 C -0.0626(15) 0.8554(11) 0.6296(10) 0.064(7) Uani 1 1 d . U . . .
C49 C -0.1895(17) 0.8318(12) 0.6502(11) 0.064(7) Uani 1 1 d . . . . .
C50 C -0.2680(17) 0.8378(11) 0.6708(9) 0.061(7) Uani 1 1 d . . . . .
C51 C -0.2966(16) 0.8802(11) 0.7003(10) 0.066(7) Uani 1 1 d . . . . .
H51 H -0.2643 0.9092 0.7092 0.079 Uiso 1 1 calc R U . . .
C52 C -0.3784(19) 0.8764(13) 0.7159(12) 0.076(8) Uani 1 1 d . . . . .
H52 H -0.4020 0.9036 0.7350 0.092 Uiso 1 1 calc R U . . .
C53 C -0.4230(17) 0.8314(13) 0.7024(11) 0.076(9) Uani 1 1 d . . . . .
H53 H -0.4751 0.8280 0.7153 0.091 Uiso 1 1 calc R U . . .
C54 C -0.3924(15) 0.7937(11) 0.6717(11) 0.066(7) Uani 1 1 d . . . . .
H54 H -0.4229 0.7640 0.6616 0.080 Uiso 1 1 calc R U . . .
C55 C -0.3180(14) 0.7987(12) 0.6556(10) 0.060(7) Uani 1 1 d . . . . .
C56 C -0.2684(19) 0.7644(11) 0.6176(12) 0.070(8) Uani 1 1 d . . . . .
C57 C -0.2610(14) 0.6891(12) 0.5659(12) 0.064(8) Uani 1 1 d . . . . .
C58 C -0.2939(14) 0.6426(11) 0.5390(9) 0.060(8) Uani 1 1 d . . . . .
C59 C -0.3665(14) 0.6177(11) 0.5382(12) 0.064(7) Uani 1 1 d . U . . .
H59 H -0.4092 0.6312 0.5582 0.077 Uiso 1 1 calc R U . . .
C60 C -0.3740(17) 0.5722(11) 0.5068(13) 0.074(8) Uani 1 1 d . . . . .
H60 H -0.4226 0.5542 0.5092 0.089 Uiso 1 1 calc R U . . .
C61 C -0.3185(18) 0.5491(12) 0.4716(12) 0.073(8) Uani 1 1 d . . . . .
H61 H -0.3304 0.5181 0.4488 0.088 Uiso 1 1 calc R U . . .
C62 C -0.2471(16) 0.5734(11) 0.4720(11) 0.063(7) Uani 1 1 d . . . . .
H62 H -0.2061 0.5592 0.4507 0.076 Uiso 1 1 calc R U . . .
C63 C -0.2334(16) 0.6204(10) 0.5045(10) 0.059(7) Uani 1 1 d . . . . .
C64 C -0.1635(16) 0.6532(10) 0.5131(10) 0.059(7) Uani 1 1 d . . . . .
Mo1 Mo -0.01186(12) 0.70263(8) 0.74494(8) 0.0476(5) Uani 1 1 d . . . . .
O1 O -0.1542(9) 0.7661(7) 0.7856(6) 0.061(5) Uani 1 1 d . . . . .
O2 O 0.1235(12) 0.7692(7) 0.7063(8) 0.072(5) Uani 1 1 d . . . . .
C65 C -0.015(2) 0.6314(10) 0.6795(14) 0.072(7) Uani 1 1 d . U . . .
H65 H -0.0142 0.6309 0.6290 0.086 Uiso 1 1 calc R U . . .
C66 C -0.079(3) 0.6325(12) 0.7008(16) 0.092(10) Uani 1 1 d . U . . .
H66 H -0.1338 0.6374 0.6700 0.111 Uiso 1 1 calc R U . . .
C67 C -0.0614(17) 0.6258(11) 0.7749(15) 0.074(8) Uani 1 1 d . . . . .
H67 H -0.1027 0.6216 0.8019 0.089 Uiso 1 1 calc R U . . .
C68 C 0.0216(19) 0.6259(11) 0.8054(11) 0.086(9) Uani 1 1 d D U . . .
H68 H 0.0521 0.6236 0.8555 0.103 Uiso 1 1 calc R U . . .
C69 C 0.0531(17) 0.6309(10) 0.7340(14) 0.072(7) Uani 1 1 d D U . . .
H69 H 0.1097 0.6332 0.7305 0.087 Uiso 1 1 calc R U . . .
C70 C -0.1037(16) 0.7450(9) 0.7701(11) 0.052(6) Uani 1 1 d . . . . .
C71 C 0.0715(16) 0.7452(11) 0.7228(12) 0.061(7) Uani 1 1 d . . . . .
Cl1 Cl 0.2317(5) 0.4500(3) 1.0469(3) 0.089(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3050(5) 0.4921(4) 1.2043(4) 0.097(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1896(6) 0.5523(3) 0.5552(4) 0.100(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2818(6) 0.5243(4) 0.7169(5) 0.123(3) Uani 1 1 d . . . . .
Cl5 Cl 0.0490(6) 0.1790(4) 0.8693(4) 0.117(3) Uani 1 1 d . . . . .
Cl6 Cl 0.0443(6) 0.0698(4) 0.8649(5) 0.119(3) Uani 1 1 d . . . . .
Cl7 Cl -0.1177(6) 0.4887(4) 0.1648(4) 0.112(3) Uani 1 1 d . . . . .
Cl8 Cl 0.0674(7) 0.4920(4) 0.1437(5) 0.125(3) Uani 1 1 d . . . . .
C72 C 0.2518(9) 0.4121(6) 1.1219(7) 0.062(7) Uani 1 1 d DG . . . .
C73 C 0.2832(10) 0.4298(6) 1.1930(9) 0.086(9) Uani 1 1 d DG . . . .
C74 C 0.3015(9) 0.3977(8) 1.2523(6) 0.081(11) Uani 1 1 d DG . . . .
H74 H 0.3230 0.4098 1.3008 0.097 Uiso 1 1 calc R U . . .
C75 C 0.2884(9) 0.3481(7) 1.2405(7) 0.072(9) Uani 1 1 d DG . . . .
H75 H 0.3009 0.3262 1.2810 0.086 Uiso 1 1 calc R U . . .
C76 C 0.2570(10) 0.3304(5) 1.1695(9) 0.071(7) Uani 1 1 d DG . . . .
H76 H 0.2480 0.2965 1.1614 0.086 Uiso 1 1 calc R U . . .
C77 C 0.2386(9) 0.3625(6) 1.1102(6) 0.065(7) Uani 1 1 d DG . . . .
H77 H 0.2172 0.3504 1.0616 0.078 Uiso 1 1 calc R U . . .
C78 C 0.2210(15) 0.5964(8) 0.6222(10) 0.073(8) Uani 1 1 d D . . . .
C79 C 0.2635(14) 0.5845(8) 0.6938(9) 0.067(7) Uani 1 1 d D . . . .
C80 C 0.2877(16) 0.6207(10) 0.7455(11) 0.092(9) Uani 1 1 d D U . . .
H80 H 0.3136 0.6125 0.7952 0.110 Uiso 1 1 calc R U . . .
C81 C 0.2740(16) 0.6695(10) 0.7246(12) 0.093(10) Uani 1 1 d D U . . .
H81 H 0.2937 0.6946 0.7596 0.111 Uiso 1 1 calc R U . . .
C82 C 0.2317(15) 0.6814(9) 0.6531(13) 0.092(10) Uani 1 1 d D . . . .
H82 H 0.2194 0.7144 0.6401 0.110 Uiso 1 1 calc R U . . .
C83 C 0.2073(16) 0.6452(9) 0.6006(11) 0.074(8) Uani 1 1 d D . . . .
H83 H 0.1816 0.6533 0.5508 0.089 Uiso 1 1 calc R U . . .
C84 C 0.0216(15) 0.1510(10) 0.7893(12) 0.087(9) Uani 1 1 d D U . . .
C85 C 0.0217(16) 0.0998(10) 0.7863(11) 0.090(11) Uani 1 1 d D . . . .
C86 C -0.0068(17) 0.0745(9) 0.7213(12) 0.108(11) Uani 1 1 d D U . . .
H86 H -0.0093 0.0400 0.7216 0.129 Uiso 1 1 calc R U . . .
C87 C -0.0322(15) 0.1004(10) 0.6542(12) 0.090(9) Uani 1 1 d D U . . .
H87 H -0.0500 0.0840 0.6083 0.108 Uiso 1 1 calc R U . . .
C88 C -0.0297(19) 0.1512(10) 0.6585(13) 0.106(10) Uani 1 1 d D U . . .
H88 H -0.0490 0.1690 0.6140 0.127 Uiso 1 1 calc R U . . .
C89 C -0.0013(18) 0.1772(10) 0.7227(14) 0.106(10) Uani 1 1 d D U . . .
H89 H 0.0027 0.2117 0.7220 0.127 Uiso 1 1 calc R U . . .
C90 C -0.0307(13) 0.4917(12) 0.2396(12) 0.091(9) Uani 1 1 d D U . . .
C91 C 0.0511(14) 0.4930(14) 0.2312(12) 0.099(9) Uani 1 1 d D U . . .
C92 C 0.1201(14) 0.4968(12) 0.2909(12) 0.090(9) Uani 1 1 d D U . . .
H92 H 0.1754 0.5001 0.2845 0.109 Uiso 1 1 calc R U . . .
C93 C 0.1044(17) 0.4954(15) 0.3618(12) 0.113(10) Uani 1 1 d D U . . .
H93 H 0.1502 0.4957 0.4042 0.135 Uiso 1 1 calc R U . . .
C94 C 0.0227(18) 0.4935(16) 0.3702(14) 0.127(14) Uani 1 1 d D . . . .
H94 H 0.0142 0.4922 0.4184 0.153 Uiso 1 1 calc R U . . .
C95 C -0.0459(16) 0.4935(11) 0.3108(13) 0.079(8) Uani 1 1 d D . . . .
H95 H -0.1014 0.4946 0.3171 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N3 2.173(19) . ?
Sn1 N7 2.177(15) . ?
Sn1 N1 2.193(18) . ?
Sn1 N5 2.194(19) . ?
Sn1 Mo1 2.678(2) . ?
N1 C1 1.32(3) . ?
N1 C8 1.36(3) . ?
N2 C32 1.32(3) . ?
N2 C1 1.35(3) . ?
N3 C9 1.35(3) . ?
N3 C16 1.38(3) . ?
N4 C16 1.29(3) . ?
N4 C17 1.35(3) . ?
N5 C17 1.35(3) . ?
N5 C24 1.36(3) . ?
N6 C24 1.25(3) . ?
N6 C25 1.34(3) . ?
N7 C32 1.39(3) . ?
N7 C25 1.39(3) . ?
N8 C9 1.29(3) . ?
N8 C8 1.45(3) . ?
C1 C2 1.45(3) . ?
C2 C7 1.35(3) . ?
C2 C3 1.40(4) . ?
C3 C4 1.34(3) . ?
C4 C5 1.40(4) . ?
C5 C6 1.38(4) . ?
C6 C7 1.39(3) . ?
C7 C8 1.39(3) . ?
C9 C10 1.47(4) . ?
C10 C11 1.40(3) . ?
C10 C15 1.41(4) . ?
C11 C12 1.41(4) . ?
C12 C13 1.36(4) . ?
C13 C14 1.36(4) . ?
C14 C15 1.39(4) . ?
C15 C16 1.46(3) . ?
C17 C18 1.47(3) . ?
C18 C23 1.35(3) . ?
C18 C19 1.39(3) . ?
C19 C20 1.35(3) . ?
C20 C21 1.38(4) . ?
C21 C22 1.30(4) . ?
C22 C23 1.44(3) . ?
C23 C24 1.53(4) . ?
C25 C26 1.42(4) . ?
C26 C31 1.32(3) . ?
C26 C27 1.42(3) . ?
C27 C28 1.33(4) . ?
C28 C29 1.46(4) . ?
C29 C30 1.39(3) . ?
C30 C31 1.34(4) . ?
C31 C32 1.48(3) . ?
Sn2 N13 2.10(2) . ?
Sn2 N15 2.12(2) . ?
Sn2 N11 2.14(2) . ?
Sn2 N9 2.193(18) . ?
Sn2 Mo1 2.695(2) . ?
N9 C40 1.34(3) . ?
N9 C33 1.44(3) . ?
N10 C41 1.36(3) . ?
N10 C40 1.37(3) . ?
N11 C41 1.35(3) . ?
N11 C48 1.43(3) . ?
N12 C49 1.28(3) . ?
N12 C48 1.33(3) . ?
N13 C56 1.33(3) . ?
N13 C49 1.49(4) . ?
N14 C57 1.26(3) . ?
N14 C56 1.29(3) . ?
N15 C57 1.44(3) . ?
N15 C64 1.46(3) . ?
N16 C33 1.25(3) . ?
N16 C64 1.33(3) . ?
C33 C34 1.42(3) . ?
C34 C39 1.38(4) . ?
C34 C35 1.46(4) . ?
C35 C36 1.44(3) . ?
C36 C37 1.43(4) . ?
C37 C38 1.32(4) . ?
C38 C39 1.43(4) . ?
C39 C40 1.41(4) . ?
C41 C42 1.40(4) . ?
C42 C47 1.43(3) . ?
C42 C43 1.43(3) . ?
C43 C44 1.43(4) . ?
C44 C45 1.32(4) . ?
C45 C46 1.34(4) . ?
C46 C47 1.40(4) . ?
C47 C48 1.43(4) . ?
C49 C50 1.45(3) . ?
C50 C55 1.34(4) . ?
C50 C51 1.42(4) . ?
C51 C52 1.45(4) . ?
C52 C53 1.43(4) . ?
C53 C54 1.34(4) . ?
C54 C55 1.34(3) . ?
C55 C56 1.53(4) . ?
C57 C58 1.43(4) . ?
C58 C59 1.37(3) . ?
C58 C63 1.45(3) . ?
C59 C60 1.37(4) . ?
C60 C61 1.40(4) . ?
C61 C62 1.35(3) . ?
C62 C63 1.42(4) . ?
C63 C64 1.44(4) . ?
Mo1 C71 1.93(3) . ?
Mo1 C70 2.05(3) . ?
Mo1 C66 2.27(3) . ?
Mo1 C69 2.28(3) . ?
Mo1 C65 2.30(3) . ?
Mo1 C67 2.38(3) . ?
Mo1 C68 2.39(3) . ?
O1 C70 1.11(3) . ?
O2 C71 1.18(3) . ?
C65 C66 1.22(4) . ?
C65 C69 1.31(3) . ?
C66 C67 1.36(4) . ?
C67 C68 1.34(3) . ?
C68 C69 1.56(2) . ?
Cl1 C72 1.713(13) . ?
Cl2 C73 1.752(17) . ?
Cl3 C78 1.73(2) . ?
Cl4 C79 1.72(2) . ?
Cl5 C84 1.64(2) . ?
Cl6 C85 1.65(2) . ?
Cl7 C90 1.74(2) . ?
Cl8 C91 1.73(2) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C78 C79 1.389(16) . ?
C78 C83 1.402(17) . ?
C79 C80 1.376(17) . ?
C80 C81 1.400(17) . ?
C81 C82 1.385(17) . ?
C82 C83 1.387(17) . ?
C84 C85 1.409(17) . ?
C84 C89 1.409(17) . ?
C85 C86 1.379(17) . ?
C86 C87 1.413(17) . ?
C87 C88 1.398(17) . ?
C88 C89 1.377(17) . ?
C90 C91 1.394(16) . ?
C90 C95 1.418(16) . ?
C91 C92 1.384(17) . ?
C92 C93 1.416(16) . ?
C93 C94 1.392(17) . ?
C94 C95 1.373(17) . ?

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
N3 Sn1 N7 131.4(6) . . ?
N3 Sn1 N1 81.8(7) . . ?
N7 Sn1 N1 80.0(7) . . ?
N3 Sn1 N5 79.7(7) . . ?
N7 Sn1 N5 79.8(7) . . ?
N1 Sn1 N5 131.8(7) . . ?
N3 Sn1 Mo1 113.6(4) . . ?
N7 Sn1 Mo1 115.0(5) . . ?
N1 Sn1 Mo1 112.6(5) . . ?
N5 Sn1 Mo1 115.6(4) . . ?
C1 N1 C8 110(2) . . ?
C1 N1 Sn1 122.9(15) . . ?
C8 N1 Sn1 121.4(14) . . ?
C32 N2 C1 126(2) . . ?
C9 N3 C16 111.3(19) . . ?
C9 N3 Sn1 122.1(18) . . ?
C16 N3 Sn1 121.6(14) . . ?
C16 N4 C17 124(2) . . ?
C17 N5 C24 112(2) . . ?
C17 N5 Sn1 123.4(15) . . ?
C24 N5 Sn1 122.3(19) . . ?
C24 N6 C25 122(2) . . ?
C32 N7 C25 108.0(18) . . ?
C32 N7 Sn1 121.7(14) . . ?
C25 N7 Sn1 127.0(16) . . ?
C9 N8 C8 118(2) . . ?
N1 C1 N2 126(2) . . ?
N1 C1 C2 107.3(19) . . ?
N2 C1 C2 127(2) . . ?
C7 C2 C3 124(3) . . ?
C7 C2 C1 107(3) . . ?
C3 C2 C1 129(2) . . ?
C4 C3 C2 116(3) . . ?
C3 C4 C5 122(3) . . ?
C6 C5 C4 120(2) . . ?
C5 C6 C7 118(2) . . ?
C2 C7 C6 119(3) . . ?
C2 C7 C8 108(2) . . ?
C6 C7 C8 134(3) . . ?
N1 C8 C7 108(2) . . ?
N1 C8 N8 129(2) . . ?
C7 C8 N8 122(2) . . ?
N8 C9 N3 134(3) . . ?
N8 C9 C10 120(3) . . ?
N3 C9 C10 106(2) . . ?
C11 C10 C15 119(3) . . ?
C11 C10 C9 132(3) . . ?
C15 C10 C9 109(2) . . ?
C10 C11 C12 115(2) . . ?
C13 C12 C11 124(3) . . ?
C12 C13 C14 124(3) . . ?
C13 C14 C15 114(3) . . ?
C14 C15 C10 125(3) . . ?
C14 C15 C16 131(3) . . ?
C10 C15 C16 104(3) . . ?
N4 C16 N3 128.5(18) . . ?
N4 C16 C15 122(3) . . ?
N3 C16 C15 109(2) . . ?
N5 C17 N4 127(2) . . ?
N5 C17 C18 109(2) . . ?
N4 C17 C18 124(3) . . ?
C23 C18 C19 121(2) . . ?
C23 C18 C17 106(2) . . ?
C19 C18 C17 133(2) . . ?
C20 C19 C18 118(2) . . ?
C19 C20 C21 120(3) . . ?
C22 C21 C20 124(2) . . ?
C21 C22 C23 116(3) . . ?
C18 C23 C22 121(3) . . ?
C18 C23 C24 109(2) . . ?
C22 C23 C24 130(2) . . ?
N6 C24 N5 135(3) . . ?
N6 C24 C23 121(2) . . ?
N5 C24 C23 104(2) . . ?
N6 C25 N7 125(2) . . ?
N6 C25 C26 129(2) . . ?
N7 C25 C26 106(2) . . ?
C31 C26 C25 114(2) . . ?
C31 C26 C27 119(3) . . ?
C25 C26 C27 127(3) . . ?
C28 C27 C26 116(3) . . ?
C27 C28 C29 124(2) . . ?
C30 C29 C28 116(3) . . ?
C31 C30 C29 117(3) . . ?
C26 C31 C30 127(2) . . ?
C26 C31 C32 104(2) . . ?
C30 C31 C32 129(3) . . ?
N2 C32 N7 126(2) . . ?
N2 C32 C31 125(2) . . ?
N7 C32 C31 108.8(18) . . ?
N13 Sn2 N15 79.0(9) . . ?
N13 Sn2 N11 82.3(8) . . ?
N15 Sn2 N11 132.6(6) . . ?
N13 Sn2 N9 128.0(7) . . ?
N15 Sn2 N9 79.5(7) . . ?
N11 Sn2 N9 78.6(7) . . ?
N13 Sn2 Mo1 115.0(5) . . ?
N15 Sn2 Mo1 112.2(5) . . ?
N11 Sn2 Mo1 115.2(4) . . ?
N9 Sn2 Mo1 116.9(5) . . ?
C40 N9 C33 111(2) . . ?
C40 N9 Sn2 124.9(16) . . ?
C33 N9 Sn2 118.3(15) . . ?
C41 N10 C40 123(2) . . ?
C41 N11 C48 107(2) . . ?
C41 N11 Sn2 129.5(17) . . ?
C48 N11 Sn2 120.1(13) . . ?
C49 N12 C48 124(3) . . ?
C56 N13 C49 106(2) . . ?
C56 N13 Sn2 125(2) . . ?
C49 N13 Sn2 120.6(15) . . ?
C57 N14 C56 129(3) . . ?
C57 N15 C64 106(2) . . ?
C57 N15 Sn2 123.4(17) . . ?
C64 N15 Sn2 123.9(15) . . ?
C33 N16 C64 123(2) . . ?
N16 C33 C34 126(2) . . ?
N16 C33 N9 132(2) . . ?
C34 C33 N9 102(2) . . ?
C39 C34 C33 112(3) . . ?
C39 C34 C35 118(2) . . ?
C33 C34 C35 130(3) . . ?
C36 C35 C34 117(3) . . ?
C37 C36 C35 121(3) . . ?
C38 C37 C36 120(3) . . ?
C37 C38 C39 121(3) . . ?
C34 C39 C40 105(2) . . ?
C34 C39 C38 122(3) . . ?
C40 C39 C38 132(3) . . ?
N9 C40 N10 128(2) . . ?
N9 C40 C39 109(3) . . ?
N10 C40 C39 123(2) . . ?
N11 C41 N10 124(2) . . ?
N11 C41 C42 112(2) . . ?
N10 C41 C42 123(2) . . ?
C41 C42 C47 106(2) . . ?
C41 C42 C43 130(2) . . ?
C47 C42 C43 123(3) . . ?
C44 C43 C42 111(3) . . ?
C45 C44 C43 124(3) . . ?
C44 C45 C46 124(3) . . ?
C45 C46 C47 118(2) . . ?
C46 C47 C48 135(2) . . ?
C46 C47 C42 118(2) . . ?
C48 C47 C42 107(2) . . ?
N12 C48 C47 123(3) . . ?
N12 C48 N11 129(3) . . ?
C47 C48 N11 108.0(18) . . ?
N12 C49 C50 128(3) . . ?
N12 C49 N13 126(2) . . ?
C50 C49 N13 105(2) . . ?
C55 C50 C51 120(3) . . ?
C55 C50 C49 113(3) . . ?
C51 C50 C49 127(3) . . ?
C50 C51 C52 116(3) . . ?
C53 C52 C51 119(3) . . ?
C54 C53 C52 121(3) . . ?
C55 C54 C53 119(3) . . ?
C54 C55 C50 126(3) . . ?
C54 C55 C56 132(3) . . ?
C50 C55 C56 103(2) . . ?
N14 C56 N13 126(3) . . ?
N14 C56 C55 122(3) . . ?
N13 C56 C55 112(3) . . ?
N14 C57 C58 128(2) . . ?
N14 C57 N15 121(3) . . ?
C58 C57 N15 111(2) . . ?
C59 C58 C57 134(2) . . ?
C59 C58 C63 118(3) . . ?
C57 C58 C63 107(2) . . ?
C58 C59 C60 116(2) . . ?
C59 C60 C61 128(3) . . ?
C62 C61 C60 116(3) . . ?
C61 C62 C63 120(2) . . ?
C62 C63 C64 131(2) . . ?
C62 C63 C58 121(2) . . ?
C64 C63 C58 108(2) . . ?
N16 C64 C63 127(2) . . ?
N16 C64 N15 124(2) . . ?
C63 C64 N15 109(2) . . ?
C71 Mo1 C70 108.0(10) . . ?
C71 Mo1 C66 138.2(12) . . ?
C70 Mo1 C66 104.2(12) . . ?
C71 Mo1 C69 97.5(11) . . ?
C70 Mo1 C69 154.3(9) . . ?
C66 Mo1 C69 55.3(12) . . ?
C71 Mo1 C65 108.9(11) . . ?
C70 Mo1 C65 133.2(10) . . ?
C66 Mo1 C65 30.9(10) . . ?
C69 Mo1 C65 33.3(9) . . ?
C71 Mo1 C67 153.4(11) . . ?
C70 Mo1 C67 97.7(9) . . ?
C66 Mo1 C67 33.9(10) . . ?
C69 Mo1 C67 56.6(9) . . ?
C65 Mo1 C67 53.8(10) . . ?
C71 Mo1 C68 123.1(11) . . ?
C70 Mo1 C68 119.1(9) . . ?
C66 Mo1 C68 57.2(10) . . ?
C69 Mo1 C68 38.9(7) . . ?
C65 Mo1 C68 58.4(8) . . ?
C67 Mo1 C68 32.7(8) . . ?
C71 Mo1 Sn1 76.5(7) . . ?
C70 Mo1 Sn1 75.3(6) . . ?
C66 Mo1 Sn1 138.3(8) . . ?
C69 Mo1 Sn1 108.8(7) . . ?
C65 Mo1 Sn1 141.2(6) . . ?
C67 Mo1 Sn1 104.4(7) . . ?
C68 Mo1 Sn1 86.0(6) . . ?
C71 Mo1 Sn2 75.2(8) . . ?
C70 Mo1 Sn2 77.2(6) . . ?
C66 Mo1 Sn2 86.9(8) . . ?
C69 Mo1 Sn2 113.2(6) . . ?
C65 Mo1 Sn2 85.5(6) . . ?
C67 Mo1 Sn2 118.2(7) . . ?
C68 Mo1 Sn2 142.5(6) . . ?
Sn1 Mo1 Sn2 131.57(9) . . ?
C66 C65 C69 113(3) . . ?
C66 C65 Mo1 73(2) . . ?
C69 C65 Mo1 72.1(16) . . ?
C65 C66 C67 110(3) . . ?
C65 C66 Mo1 76(2) . . ?
C67 C66 Mo1 77.4(18) . . ?
C68 C67 C66 112(2) . . ?
C68 C67 Mo1 74.2(17) . . ?
C66 C67 Mo1 68.7(17) . . ?
C67 C68 C69 99.0(19) . . ?
C67 C68 Mo1 73.1(17) . . ?
C69 C68 Mo1 66.5(13) . . ?
C65 C69 C68 105(2) . . ?
C65 C69 Mo1 74.5(17) . . ?
C68 C69 Mo1 74.6(14) . . ?
O1 C70 Mo1 177(2) . . ?
O2 C71 Mo1 176(2) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 Cl1 121.6(11) . . ?
C77 C72 Cl1 118.4(11) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 Cl2 121.6(11) . . ?
C72 C73 Cl2 118.2(11) . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C72 120.0 . . ?
C79 C78 C83 120.6(17) . . ?
C79 C78 Cl3 121.6(17) . . ?
C83 C78 Cl3 117.6(14) . . ?
C80 C79 C78 119.9(17) . . ?
C80 C79 Cl4 121.1(16) . . ?
C78 C79 Cl4 119.0(16) . . ?
C79 C80 C81 119.8(17) . . ?
C82 C81 C80 120.2(18) . . ?
C81 C82 C83 120.3(18) . . ?
C82 C83 C78 118.9(17) . . ?
C85 C84 C89 118.6(18) . . ?
C85 C84 Cl5 120.1(18) . . ?
C89 C84 Cl5 121(2) . . ?
C86 C85 C84 122.3(19) . . ?
C86 C85 Cl6 119(2) . . ?
C84 C85 Cl6 117.8(17) . . ?
C85 C86 C87 119.6(19) . . ?
C88 C87 C86 116.9(18) . . ?
C89 C88 C87 124.6(19) . . ?
C88 C89 C84 117.8(18) . . ?
C91 C90 C95 120.5(18) . . ?
C91 C90 Cl7 122.2(16) . . ?
C95 C90 Cl7 117.3(16) . . ?
C92 C91 C90 122.1(18) . . ?
C92 C91 Cl8 118.6(15) . . ?
C90 C91 Cl8 119.3(17) . . ?
C91 C92 C93 116.8(17) . . ?
C94 C93 C92 121.0(18) . . ?
C95 C94 C93 122(2) . . ?
C94 C95 C90 117.4(17) . . ?

_refine_diff_density_max         2.522
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_CryptNaCODIrClSnPc2C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264209'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 Sn, C8 H12 Cl1 Ir, C18 H36 N2 O6 Na, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C70 H72 Cl5 Ir N10 Na O6 Sn'
_chemical_formula_weight         1660.50

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.9659(4)
_cell_length_b                   18.5545(3)
_cell_length_c                   14.3959(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.360(2)
_cell_angle_gamma                90
_cell_volume                     3355.10(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    15451
_cell_measurement_theta_min      1.8440
_cell_measurement_theta_max      29.3390

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.620
_shelx_estimated_absorpt_T_min   0.458
_shelx_estimated_absorpt_T_max   0.806

_exptl_absorpt_correction_T_min  0.73541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16792
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_point_group_measured_fraction_full 0.849
_reflns_number_total             13337
_reflns_number_gt                12769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.623
_reflns_Friedel_fraction_full    0.769
# start Validation Reply Form
_vrf_PLAT029_CryptNaCODIrClSnPc2C6H4Cl2 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?  
RESPONSE: According to the records, the experiment strategy was correct, 
but it was not carried out to the end for an unknown reason.
;
# end Validation Reply Form 
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0311P)²+1.7326P]
 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_abs_structure_details 
;
 Flack x determined using 5138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.014(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13337
_refine_ls_number_parameters     885
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.033
_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
Sn Sn 0.80296(3) 0.84879(3) 0.18593(2) 0.01496(8) Uani 1 1 d . . . . .
N101 N 0.7771(4) 0.7348(2) 0.1427(3) 0.0163(9) Uani 1 1 d . . . . .
N102 N 0.6415(4) 0.8315(2) 0.2013(3) 0.0160(9) Uani 1 1 d . . . . .
N103 N 0.8155(4) 0.8964(2) 0.3283(3) 0.0184(9) Uani 1 1 d . . . . .
N104 N 0.9511(4) 0.8011(2) 0.2680(3) 0.0169(10) Uani 1 1 d . . . . .
N105 N 0.5829(4) 0.7330(2) 0.0882(3) 0.0179(9) Uani 1 1 d . . . . .
N106 N 0.6273(4) 0.9255(2) 0.3151(3) 0.0203(10) Uani 1 1 d . . . . .
N107 N 1.0092(4) 0.8905(2) 0.3930(3) 0.0198(10) Uani 1 1 d . . . . .
N108 N 0.9629(4) 0.6942(2) 0.1724(3) 0.0201(10) Uani 1 1 d . . . . .
C101 C 0.8570(5) 0.6868(3) 0.1368(4) 0.0183(11) Uani 1 1 d . . . . .
C102 C 0.8088(5) 0.6231(3) 0.0873(4) 0.0197(11) Uani 1 1 d . . . . .
C103 C 0.6991(5) 0.6343(3) 0.0622(4) 0.0194(11) Uani 1 1 d . . . . .
C104 C 0.6812(5) 0.7049(3) 0.0969(4) 0.0176(11) Uani 1 1 d . . . . .
C105 C 0.5662(5) 0.7898(3) 0.1377(4) 0.0179(11) Uani 1 1 d . . . . .
C106 C 0.4606(5) 0.8155(3) 0.1382(4) 0.0191(11) Uani 1 1 d . . . . .
C107 C 0.4731(5) 0.8721(3) 0.2040(4) 0.0180(11) Uani 1 1 d . . . . .
C108 C 0.5873(5) 0.8808(3) 0.2441(4) 0.0189(11) Uani 1 1 d . . . . .
C109 C 0.7325(5) 0.9284(2) 0.3587(4) 0.0198(12) Uani 1 1 d . . . . .
C110 C 0.7753(5) 0.9641(3) 0.4479(4) 0.0209(13) Uani 1 1 d . . . . .
C111 C 0.8860(5) 0.9543(2) 0.4712(4) 0.0192(11) Uani 1 1 d . . . . .
C112 C 0.9097(5) 0.9117(3) 0.3956(4) 0.0176(11) Uani 1 1 d . . . . .
C113 C 1.0269(5) 0.8403(3) 0.3347(4) 0.0191(11) Uani 1 1 d . . . . .
C114 C 1.1326(5) 0.8107(3) 0.3384(4) 0.0195(11) Uani 1 1 d . . . . .
C115 C 1.1183(5) 0.7528(3) 0.2744(4) 0.0212(12) Uani 1 1 d . . . . .
C116 C 1.0039(5) 0.7465(3) 0.2316(4) 0.0188(11) Uani 1 1 d . . . . .
C117 C 0.8535(5) 0.5577(3) 0.0666(4) 0.0242(13) Uani 1 1 d . . . . .
H117 H 0.9283 0.5500 0.0839 0.029 Uiso 1 1 calc R U . . .
C118 C 0.7840(5) 0.5053(3) 0.0201(4) 0.0279(14) Uani 1 1 d . . . . .
H118 H 0.8118 0.4610 0.0041 0.033 Uiso 1 1 calc R U . . .
C119 C 0.6730(5) 0.5159(3) -0.0044(4) 0.0281(14) Uani 1 1 d . . . . .
H119 H 0.6278 0.4783 -0.0358 0.034 Uiso 1 1 calc R U . . .
C120 C 0.6281(5) 0.5802(3) 0.0164(4) 0.0246(13) Uani 1 1 d . . . . .
H120 H 0.5532 0.5873 0.0006 0.030 Uiso 1 1 calc R U . . .
C121 C 0.3592(5) 0.7909(3) 0.0899(4) 0.0223(12) Uani 1 1 d . . . . .
H121 H 0.3504 0.7522 0.0455 0.027 Uiso 1 1 calc R U . . .
C122 C 0.2725(5) 0.8255(3) 0.1097(4) 0.0251(13) Uani 1 1 d . . . . .
H122 H 0.2028 0.8097 0.0784 0.030 Uiso 1 1 calc R U . . .
C123 C 0.2843(5) 0.8832(3) 0.1747(4) 0.0242(13) Uani 1 1 d . . . . .
H123 H 0.2230 0.9061 0.1858 0.029 Uiso 1 1 calc R U . . .
C124 C 0.3850(5) 0.9069(3) 0.2227(4) 0.0223(12) Uani 1 1 d . . . . .
H124 H 0.3936 0.9457 0.2670 0.027 Uiso 1 1 calc R U . . .
C125 C 0.7258(5) 1.0029(3) 0.5092(4) 0.0270(13) Uani 1 1 d . . . . .
H125 H 0.6508 1.0098 0.4936 0.032 Uiso 1 1 calc R U . . .
C126 C 0.7902(6) 1.0306(3) 0.5930(4) 0.0310(15) Uani 1 1 d . . . . .
H126 H 0.7589 1.0570 0.6355 0.037 Uiso 1 1 calc R U . . .
C127 C 0.8998(6) 1.0204(3) 0.6161(4) 0.0305(15) Uani 1 1 d . . . . .
H127 H 0.9417 1.0404 0.6740 0.037 Uiso 1 1 calc R U . . .
C128 C 0.9495(5) 0.9821(3) 0.5575(4) 0.0268(13) Uani 1 1 d . . . . .
H128 H 1.0244 0.9746 0.5749 0.032 Uiso 1 1 calc R U . . .
C129 C 1.2336(5) 0.8285(3) 0.3931(4) 0.0261(13) Uani 1 1 d . . . . .
H129 H 1.2438 0.8670 0.4380 0.031 Uiso 1 1 calc R U . . .
C130 C 1.3190(5) 0.7882(3) 0.3798(4) 0.0297(14) Uani 1 1 d . . . . .
H130 H 1.3889 0.8004 0.4149 0.036 Uiso 1 1 calc R U . . .
C131 C 1.3047(5) 0.7306(3) 0.3165(5) 0.0311(14) Uani 1 1 d . . . . .
H131 H 1.3650 0.7043 0.3090 0.037 Uiso 1 1 calc R U . . .
C132 C 1.2034(5) 0.7107(3) 0.2636(4) 0.0271(13) Uani 1 1 d . . . . .
H132 H 1.1929 0.6702 0.2220 0.032 Uiso 1 1 calc R U . . .
Ir Ir 0.82225(2) 0.94233(2) 0.05454(2) 0.01519(5) Uani 1 1 d . . . . .
Cl2 Cl 1.00012(11) 0.90244(7) 0.07885(9) 0.0198(3) Uani 1 1 d . . . . .
C201 C 0.8223(5) 0.9928(3) -0.0814(4) 0.0220(12) Uani 1 1 d . . . . .
H201 H 0.8759 0.9725 -0.1134 0.026 Uiso 1 1 calc R U . . .
C202 C 0.8650(5) 1.0406(3) -0.0059(4) 0.0208(11) Uani 1 1 d . . . . .
H202 H 0.9435 1.0483 0.0056 0.025 Uiso 1 1 calc R U . . .
C203 C 0.6894(5) 1.0054(3) 0.0635(4) 0.0239(13) Uani 1 1 d . . . . .
H203 H 0.6673 0.9993 0.1248 0.029 Uiso 1 1 calc R U . . .
C204 C 0.6568(4) 0.9489(3) -0.0027(4) 0.0234(11) Uani 1 1 d . . . . .
H204 H 0.6154 0.9102 0.0202 0.028 Uiso 1 1 calc R U . . .
C205 C 0.8049(5) 1.1050(3) 0.0188(4) 0.0241(12) Uani 1 1 d . . . . .
H20A H 0.7961 1.1412 -0.0331 0.029 Uiso 1 1 calc R U . . .
H20B H 0.8473 1.1274 0.0785 0.029 Uiso 1 1 calc R U . . .
C206 C 0.6944(5) 1.0843(3) 0.0324(4) 0.0242(13) Uani 1 1 d . . . . .
H20C H 0.6768 1.1161 0.0815 0.029 Uiso 1 1 calc R U . . .
H20D H 0.6403 1.0921 -0.0286 0.029 Uiso 1 1 calc R U . . .
C207 C 0.7115(5) 1.0015(3) -0.1474(4) 0.0281(14) Uani 1 1 d . . . . .
H20E H 0.7118 0.9841 -0.2123 0.034 Uiso 1 1 calc R U . . .
H20F H 0.6922 1.0532 -0.1524 0.034 Uiso 1 1 calc R U . . .
C208 C 0.6273(5) 0.9592(3) -0.1102(4) 0.0297(15) Uani 1 1 d . . . . .
H20G H 0.5585 0.9852 -0.1290 0.036 Uiso 1 1 calc R U . . .
H20H H 0.6172 0.9113 -0.1415 0.036 Uiso 1 1 calc R U . . .
Na Na 1.07145(18) 0.21485(10) 0.30565(15) 0.0201(5) Uani 1 1 d . . . . .
N301 N 1.2114(4) 0.2340(2) 0.1945(3) 0.0229(10) Uani 1 1 d . . . . .
N302 N 0.9299(4) 0.1969(2) 0.4124(3) 0.0231(11) Uani 1 1 d . . . . .
O301 O 1.1750(3) 0.1014(2) 0.2917(3) 0.0242(9) Uani 1 1 d . . . . .
O302 O 0.9558(3) 0.1099(2) 0.2506(3) 0.0224(9) Uani 1 1 d . . . . .
O303 O 1.2094(4) 0.3055(2) 0.3776(3) 0.0299(10) Uani 1 1 d . . . . .
O304 O 1.1649(4) 0.1900(2) 0.4810(3) 0.0308(10) Uani 1 1 d . . . . .
O305 O 0.9798(3) 0.2550(2) 0.1381(3) 0.0236(9) Uani 1 1 d . . . . .
O306 O 0.9526(3) 0.3252(2) 0.2993(3) 0.0239(9) Uani 1 1 d . . . . .
C301 C 1.2532(5) 0.1625(3) 0.1758(4) 0.0282(14) Uani 1 1 d . . . . .
H30A H 1.3213 0.1690 0.1574 0.034 Uiso 1 1 calc R U . . .
H30B H 1.2021 0.1393 0.1214 0.034 Uiso 1 1 calc R U . . .
C302 C 1.2712(5) 0.1138(3) 0.2626(4) 0.0298(14) Uani 1 1 d . . . . .
H30C H 1.3000 0.0670 0.2473 0.036 Uiso 1 1 calc R U . . .
H30D H 1.3245 0.1360 0.3162 0.036 Uiso 1 1 calc R U . . .
C303 C 1.1093(5) 0.0462(3) 0.2379(4) 0.0285(14) Uani 1 1 d . . . . .
H30E H 1.1470 -0.0007 0.2479 0.034 Uiso 1 1 calc R U . . .
H30F H 1.0920 0.0578 0.1687 0.034 Uiso 1 1 calc R U . . .
C304 C 1.0101(5) 0.0423(3) 0.2721(4) 0.0276(14) Uani 1 1 d . . . . .
H30G H 0.9643 0.0025 0.2394 0.033 Uiso 1 1 calc R U . . .
H30H H 1.0276 0.0332 0.3421 0.033 Uiso 1 1 calc R U . . .
C305 C 0.8584(5) 0.1122(3) 0.2804(5) 0.0272(13) Uani 1 1 d . . . . .
H30I H 0.8212 0.0655 0.2654 0.033 Uiso 1 1 calc R U . . .
H30J H 0.8118 0.1501 0.2435 0.033 Uiso 1 1 calc R U . . .
C306 C 0.8759(5) 0.1274(3) 0.3856(4) 0.0285(14) Uani 1 1 d . . . . .
H30K H 0.8064 0.1280 0.4024 0.034 Uiso 1 1 calc R U . . .
H30L H 0.9195 0.0883 0.4227 0.034 Uiso 1 1 calc R U . . .
C307 C 1.2967(5) 0.2809(3) 0.2485(5) 0.0305(14) Uani 1 1 d . . . . .
H30M H 1.3310 0.3056 0.2031 0.037 Uiso 1 1 calc R U . . .
H30N H 1.3514 0.2509 0.2918 0.037 Uiso 1 1 calc R U . . .
C308 C 1.2557(5) 0.3364(3) 0.3068(5) 0.0311(14) Uani 1 1 d . . . . .
H30O H 1.3153 0.3682 0.3389 0.037 Uiso 1 1 calc R U . . .
H30P H 1.2018 0.3667 0.2632 0.037 Uiso 1 1 calc R U . . .
C309 C 1.2839(5) 0.2822(3) 0.4623(5) 0.0351(15) Uani 1 1 d . . . . .
H30Q H 1.3278 0.3234 0.4934 0.042 Uiso 1 1 calc R U . . .
H30R H 1.3318 0.2451 0.4466 0.042 Uiso 1 1 calc R U . . .
C310 C 1.2220(6) 0.2518(3) 0.5277(4) 0.0361(16) Uani 1 1 d . . . . .
H31A H 1.2706 0.2375 0.5894 0.043 Uiso 1 1 calc R U . . .
H31B H 1.1716 0.2882 0.5407 0.043 Uiso 1 1 calc R U . . .
C311 C 1.0942(6) 0.1586(3) 0.5314(4) 0.0325(15) Uani 1 1 d . . . . .
H31C H 1.1284 0.1592 0.6010 0.039 Uiso 1 1 calc R U . . .
H31D H 1.0812 0.1076 0.5115 0.039 Uiso 1 1 calc R U . . .
C312 C 0.9885(6) 0.1978(3) 0.5134(4) 0.0297(15) Uani 1 1 d . . . . .
H31E H 0.9442 0.1750 0.5523 0.036 Uiso 1 1 calc R U . . .
H31F H 1.0015 0.2484 0.5349 0.036 Uiso 1 1 calc R U . . .
C313 C 1.1541(5) 0.2673(3) 0.1034(4) 0.0261(13) Uani 1 1 d . . . . .
H31G H 1.1926 0.2569 0.0535 0.031 Uiso 1 1 calc R U . . .
H31H H 1.1528 0.3202 0.1116 0.031 Uiso 1 1 calc R U . . .
C314 C 1.0412(5) 0.2398(3) 0.0703(4) 0.0253(13) Uani 1 1 d . . . . .
H31I H 1.0066 0.2624 0.0081 0.030 Uiso 1 1 calc R U . . .
H31J H 1.0427 0.1871 0.0602 0.030 Uiso 1 1 calc R U . . .
C315 C 0.9419(5) 0.3279(3) 0.1336(4) 0.0282(14) Uani 1 1 d . . . . .
H31K H 0.8958 0.3382 0.0691 0.034 Uiso 1 1 calc R U . . .
H31L H 1.0026 0.3619 0.1463 0.034 Uiso 1 1 calc R U . . .
C316 C 0.8801(5) 0.3359(3) 0.2081(4) 0.0298(14) Uani 1 1 d . . . . .
H31M H 0.8481 0.3845 0.2046 0.036 Uiso 1 1 calc R U . . .
H31N H 0.8222 0.2997 0.1978 0.036 Uiso 1 1 calc R U . . .
C317 C 0.9037(5) 0.3273(3) 0.3770(4) 0.0264(13) Uani 1 1 d . . . . .
H31O H 0.8489 0.3657 0.3651 0.032 Uiso 1 1 calc R U . . .
H31P H 0.9579 0.3398 0.4364 0.032 Uiso 1 1 calc R U . . .
C318 C 0.8522(5) 0.2560(3) 0.3912(4) 0.0267(13) Uani 1 1 d . . . . .
H31Q H 0.8172 0.2608 0.4447 0.032 Uiso 1 1 calc R U . . .
H31R H 0.7967 0.2442 0.3324 0.032 Uiso 1 1 calc R U . . .
Cl41 Cl 0.54835(15) 0.10289(9) 0.23301(13) 0.0328(5) Uani 0.912(4) 1 d D . P A
1
Cl42 Cl 0.57487(19) 0.1882(1) 0.42582(12) 0.0474(6) Uani 0.912(4) 1 d D . P A 1
C41S C 0.5584(4) 0.19636(14) 0.2349(2) 0.0266(14) Uani 0.912(4) 1 d DG . P A 1
C42S C 0.5743(4) 0.23377(17) 0.3210(2) 0.0287(16) Uani 0.912(4) 1 d DG . P A 1
C43S C 0.5874(4) 0.30815(17) 0.3224(2) 0.0352(18) Uani 0.912(4) 1 d DG . P A 1
H43S H 0.5983 0.3337 0.3812 0.042 Uiso 0.912(4) 1 calc R U P A 1
C44S C 0.5845(4) 0.34513(14) 0.2378(3) 0.0372(17) Uani 0.912(4) 1 d DG . P A 1
H44S H 0.5935 0.3960 0.2389 0.045 Uiso 0.912(4) 1 calc R U P A 1
C45S C 0.5686(5) 0.3077(2) 0.1518(2) 0.039(2) Uani 0.912(4) 1 d DG . P A 1
H45S H 0.5666 0.3330 0.0940 0.046 Uiso 0.912(4) 1 calc R U P A 1
C46S C 0.5555(4) 0.2333(2) 0.1503(2) 0.0334(17) Uani 0.912(4) 1 d DG . P A 1
H46S H 0.5446 0.2078 0.0915 0.040 Uiso 0.912(4) 1 calc R U P A 1
Cl43 Cl 0.594(2) 0.3534(11) 0.3562(12) 0.066(8) Uani 0.088(4) 1 d D . P A 2
Cl44 Cl 0.576(2) 0.3399(11) 0.1344(12) 0.051(7) Uani 0.088(4) 1 d D . P A 2
C71S C 0.576(4) 0.2699(9) 0.2997(13) 0.04(2) Uiso 0.088(4) 1 d DG . P A 2
C72S C 0.565(4) 0.2643(9) 0.2013(13) 0.04(2) Uiso 0.088(4) 1 d DG . P A 2
C73S C 0.550(5) 0.1971(11) 0.1573(17) 0.09(5) Uiso 0.088(4) 1 d DG . P A 2
H73S H 0.5425 0.1932 0.0901 0.112 Uiso 0.088(4) 1 calc R U P A 2
C74S C 0.548(4) 0.1355(9) 0.212(2) 0.020(14) Uiso 0.088(4) 1 d DG . P A 2
H74S H 0.5384 0.0895 0.1816 0.024 Uiso 0.088(4) 1 calc R U P A 2
C75S C 0.560(4) 0.1411(9) 0.310(2) 0.024(14) Uiso 0.088(4) 1 d DG . P A 2
H75S H 0.5580 0.0990 0.3472 0.029 Uiso 0.088(4) 1 calc R U P A 2
C76S C 0.574(4) 0.2083(11) 0.3540(16) 0.028(18) Uiso 0.088(4) 1 d DG . P A 2
H76S H 0.5817 0.2121 0.4213 0.033 Uiso 0.088(4) 1 calc R U P A 2
Cl51 Cl 0.5447(2) 0.62071(13) 0.24808(13) 0.0372(5) Uani 0.904(5) 1 d D . P B 1
Cl52 Cl 0.75783(15) 0.52974(10) 0.2831(1) 0.0336(5) Uani 0.904(5) 1 d D . P B 1
C51S C 0.5929(3) 0.5735(2) 0.3544(2) 0.0280(16) Uani 0.904(5) 1 d DG . P B 1
C52S C 0.6885(3) 0.5359(2) 0.3712(2) 0.0244(14) Uani 0.904(5) 1 d DG . P B 1
C53S C 0.7284(3) 0.5020(2) 0.4589(2) 0.0285(15) Uani 0.904(5) 1 d DG . P B 1
H53S H 0.7937 0.4763 0.4703 0.034 Uiso 0.904(5) 1 calc R U P B 1
C54S C 0.6727(3) 0.5057(2) 0.5297(2) 0.0319(17) Uani 0.904(5) 1 d DG . P B 1
H54S H 0.6999 0.4825 0.5896 0.038 Uiso 0.904(5) 1 calc R U P B 1
C55S C 0.5771(3) 0.5433(3) 0.5129(2) 0.0348(17) Uani 0.904(5) 1 d DG . P B 1
H55S H 0.5390 0.5458 0.5614 0.042 Uiso 0.904(5) 1 calc R U P B 1
C56S C 0.5372(3) 0.5772(3) 0.4253(3) 0.0377(18) Uani 0.904(5) 1 d DG . P B 1
H56S H 0.4719 0.6029 0.4138 0.045 Uiso 0.904(5) 1 calc R U P B 1
Cl53 Cl 0.5281(17) 0.6147(12) 0.4674(14) 0.057(7) Uani 0.096(5) 1 d D . P B 2
Cl54 Cl 0.511(4) 0.631(3) 0.2459(16) 0.27(5) Uani 0.096(5) 1 d D . P B 2
C61S C 0.619(2) 0.5722(18) 0.4146(14) 0.027(14) Uiso 0.096(5) 1 d DG . P B 2
C62S C 0.614(3) 0.582(2) 0.3178(15) 0.026(16) Uiso 0.096(5) 1 d DG . P B 2
C63S C 0.689(3) 0.550(2) 0.278(2) 0.05(2) Uiso 0.096(5) 1 d DG . P B 2
H63S H 0.6859 0.5566 0.2114 0.058 Uiso 0.096(5) 1 calc R U P B 2
C64S C 0.770(3) 0.509(2) 0.334(3) 0.039(17) Uiso 0.096(5) 1 d DG . P B 2
H64S H 0.8223 0.4870 0.3068 0.047 Uiso 0.096(5) 1 calc R U P B 2
C65S C 0.776(3) 0.499(2) 0.431(3) 0.038(18) Uiso 0.096(5) 1 d DG . P B 2
H65S H 0.8310 0.4709 0.4698 0.046 Uiso 0.096(5) 1 calc R U P B 2
C66S C 0.700(2) 0.5309(19) 0.4712(19) 0.026(14) Uiso 0.096(5) 1 d DG . P B 2
H66S H 0.7033 0.5244 0.5374 0.031 Uiso 0.096(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn N104 2.178(5) . ?
Sn N102 2.183(4) . ?
Sn N103 2.201(4) . ?
Sn N101 2.206(4) . ?
Sn Ir 2.6243(4) . ?
N101 C104 1.372(7) . ?
N101 C101 1.386(7) . ?
N102 C108 1.388(6) . ?
N102 C105 1.395(7) . ?
N103 C112 1.387(7) . ?
N103 C109 1.391(7) . ?
N104 C116 1.395(7) . ?
N104 C113 1.396(7) . ?
N105 C105 1.320(7) . ?
N105 C104 1.353(7) . ?
N106 C108 1.319(7) . ?
N106 C109 1.354(8) . ?
N107 C113 1.312(7) . ?
N107 C112 1.359(7) . ?
N108 C116 1.313(7) . ?
N108 C101 1.348(8) . ?
C101 C102 1.439(7) . ?
C102 C103 1.394(8) . ?
C102 C117 1.409(7) . ?
C103 C120 1.410(8) . ?
C103 C104 1.442(7) . ?
C105 C106 1.451(8) . ?
C106 C107 1.397(7) . ?
C106 C121 1.402(8) . ?
C107 C124 1.396(8) . ?
C107 C108 1.459(8) . ?
C109 C110 1.430(7) . ?
C110 C111 1.402(8) . ?
C110 C125 1.412(8) . ?
C111 C128 1.408(8) . ?
C111 C112 1.438(7) . ?
C113 C114 1.465(8) . ?
C114 C129 1.390(8) . ?
C114 C115 1.398(8) . ?
C115 C132 1.391(8) . ?
C115 C116 1.463(9) . ?
C117 C118 1.381(8) . ?
C118 C119 1.408(9) . ?
C119 C120 1.393(8) . ?
C121 C122 1.384(8) . ?
C122 C123 1.405(8) . ?
C123 C124 1.388(8) . ?
C125 C126 1.384(8) . ?
C126 C127 1.390(10) . ?
C127 C128 1.379(8) . ?
C129 C130 1.388(9) . ?
C130 C131 1.387(9) . ?
C131 C132 1.395(9) . ?
Ir C204 2.102(5) . ?
Ir C203 2.112(6) . ?
Ir C202 2.151(5) . ?
Ir C201 2.169(5) . ?
Ir Cl2 2.3640(14) . ?
C201 C202 1.405(8) . ?
C201 C207 1.522(9) . ?
C202 C205 1.516(8) . ?
C203 C204 1.409(8) . ?
C203 C206 1.536(7) . ?
C204 C208 1.512(8) . ?
C205 C206 1.542(9) . ?
C207 C208 1.544(9) . ?
Na O302 2.465(4) . ?
Na O303 2.486(5) . ?
Na O305 2.523(4) . ?
Na O301 2.531(4) . ?
Na O306 2.550(4) . ?
Na O304 2.557(5) . ?
Na N302 2.690(5) . ?
Na N301 2.724(5) . ?
N301 C307 1.469(8) . ?
N301 C313 1.474(7) . ?
N301 C301 1.482(7) . ?
N302 C312 1.465(8) . ?
N302 C318 1.470(7) . ?
N302 C306 1.472(7) . ?
O301 C302 1.429(8) . ?
O301 C303 1.430(7) . ?
O302 C305 1.432(7) . ?
O302 C304 1.435(7) . ?
O303 C309 1.423(8) . ?
O303 C308 1.425(7) . ?
O304 C311 1.427(8) . ?
O304 C310 1.438(7) . ?
O305 C314 1.433(7) . ?
O305 C315 1.434(6) . ?
O306 C317 1.416(7) . ?
O306 C316 1.426(7) . ?
C301 C302 1.512(8) . ?
C303 C304 1.489(9) . ?
C305 C306 1.502(8) . ?
C307 C308 1.508(8) . ?
C309 C310 1.492(10) . ?
C311 C312 1.516(9) . ?
C313 C314 1.511(9) . ?
C315 C316 1.498(8) . ?
C317 C318 1.519(8) . ?
Cl41 C41S 1.739(3) . ?
Cl42 C42S 1.729(3) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl43 C71S 1.739(3) . ?
Cl44 C72S 1.730(3) . ?
C71S C72S 1.3900 . ?
C71S C76S 1.3900 . ?
C72S C73S 1.3900 . ?
C73S C74S 1.3900 . ?
C74S C75S 1.3900 . ?
C75S C76S 1.3900 . ?
Cl51 C51S 1.740(3) . ?
Cl52 C52S 1.731(3) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
Cl53 C61S 1.739(3) . ?
Cl54 C62S 1.730(3) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?

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
N104 Sn N102 128.62(17) . . ?
N104 Sn N103 78.84(17) . . ?
N102 Sn N103 79.37(17) . . ?
N104 Sn N101 79.39(16) . . ?
N102 Sn N101 78.74(16) . . ?
N103 Sn N101 128.20(15) . . ?
N104 Sn Ir 115.51(12) . . ?
N102 Sn Ir 115.84(11) . . ?
N103 Sn Ir 114.07(11) . . ?
N101 Sn Ir 117.74(11) . . ?
C104 N101 C101 108.2(4) . . ?
C104 N101 Sn 125.4(3) . . ?
C101 N101 Sn 124.8(4) . . ?
C108 N102 C105 107.9(4) . . ?
C108 N102 Sn 123.5(3) . . ?
C105 N102 Sn 123.2(3) . . ?
C112 N103 C109 108.0(4) . . ?
C112 N103 Sn 125.6(3) . . ?
C109 N103 Sn 125.5(4) . . ?
C116 N104 C113 108.1(5) . . ?
C116 N104 Sn 122.7(4) . . ?
C113 N104 Sn 122.5(3) . . ?
C105 N105 C104 122.3(5) . . ?
C108 N106 C109 122.8(5) . . ?
C113 N107 C112 122.8(5) . . ?
C116 N108 C101 122.2(5) . . ?
N108 C101 N101 128.1(5) . . ?
N108 C101 C102 123.3(5) . . ?
N101 C101 C102 108.6(5) . . ?
C103 C102 C117 121.3(5) . . ?
C103 C102 C101 107.3(5) . . ?
C117 C102 C101 131.4(6) . . ?
C102 C103 C120 121.5(5) . . ?
C102 C103 C104 106.6(5) . . ?
C120 C103 C104 131.8(5) . . ?
N105 C104 N101 127.5(4) . . ?
N105 C104 C103 123.1(5) . . ?
N101 C104 C103 109.3(5) . . ?
N105 C105 N102 127.9(5) . . ?
N105 C105 C106 123.1(5) . . ?
N102 C105 C106 108.9(4) . . ?
C107 C106 C121 121.1(5) . . ?
C107 C106 C105 107.4(5) . . ?
C121 C106 C105 131.4(5) . . ?
C124 C107 C106 121.1(5) . . ?
C124 C107 C108 132.2(5) . . ?
C106 C107 C108 106.7(5) . . ?
N106 C108 N102 127.9(5) . . ?
N106 C108 C107 122.8(5) . . ?
N102 C108 C107 109.1(4) . . ?
N106 C109 N103 127.3(5) . . ?
N106 C109 C110 123.9(5) . . ?
N103 C109 C110 108.8(5) . . ?
C111 C110 C125 121.0(5) . . ?
C111 C110 C109 107.5(5) . . ?
C125 C110 C109 131.5(6) . . ?
C110 C111 C128 120.2(5) . . ?
C110 C111 C112 106.8(5) . . ?
C128 C111 C112 133.0(6) . . ?
N107 C112 N103 126.8(5) . . ?
N107 C112 C111 124.2(5) . . ?
N103 C112 C111 109.0(5) . . ?
N107 C113 N104 127.2(5) . . ?
N107 C113 C114 123.6(5) . . ?
N104 C113 C114 108.8(4) . . ?
C129 C114 C115 120.6(5) . . ?
C129 C114 C113 132.3(5) . . ?
C115 C114 C113 107.1(5) . . ?
C132 C115 C114 121.7(6) . . ?
C132 C115 C116 131.2(5) . . ?
C114 C115 C116 107.1(5) . . ?
N108 C116 N104 128.5(5) . . ?
N108 C116 C115 122.5(5) . . ?
N104 C116 C115 108.9(5) . . ?
C118 C117 C102 117.1(6) . . ?
C117 C118 C119 121.8(5) . . ?
C120 C119 C118 121.4(6) . . ?
C119 C120 C103 116.8(6) . . ?
C122 C121 C106 117.2(5) . . ?
C121 C122 C123 122.0(6) . . ?
C124 C123 C122 120.5(5) . . ?
C123 C124 C107 118.1(5) . . ?
C126 C125 C110 117.6(6) . . ?
C125 C126 C127 121.2(6) . . ?
C128 C127 C126 121.9(6) . . ?
C127 C128 C111 118.0(6) . . ?
C130 C129 C114 117.7(6) . . ?
C131 C130 C129 121.7(6) . . ?
C130 C131 C132 121.1(6) . . ?
C115 C132 C131 117.2(6) . . ?
C204 Ir C203 39.1(2) . . ?
C204 Ir C202 97.6(2) . . ?
C203 Ir C202 81.4(2) . . ?
C204 Ir C201 81.4(2) . . ?
C203 Ir C201 89.9(2) . . ?
C202 Ir C201 38.0(2) . . ?
C204 Ir Cl2 159.98(16) . . ?
C203 Ir Cl2 160.83(17) . . ?
C202 Ir Cl2 89.16(16) . . ?
C201 Ir Cl2 92.89(16) . . ?
C204 Ir Sn 92.90(15) . . ?
C203 Ir Sn 95.60(14) . . ?
C202 Ir Sn 158.77(15) . . ?
C201 Ir Sn 163.14(14) . . ?
Cl2 Ir Sn 87.14(3) . . ?
C202 C201 C207 123.1(5) . . ?
C202 C201 Ir 70.3(3) . . ?
C207 C201 Ir 113.5(4) . . ?
C201 C202 C205 123.4(5) . . ?
C201 C202 Ir 71.7(3) . . ?
C205 C202 Ir 112.0(4) . . ?
C204 C203 C206 122.6(5) . . ?
C204 C203 Ir 70.1(3) . . ?
C206 C203 Ir 114.6(4) . . ?
C203 C204 C208 123.8(5) . . ?
C203 C204 Ir 70.9(3) . . ?
C208 C204 Ir 112.5(4) . . ?
C202 C205 C206 112.4(4) . . ?
C203 C206 C205 112.4(5) . . ?
C201 C207 C208 111.6(5) . . ?
C204 C208 C207 113.4(5) . . ?
O302 Na O303 170.23(17) . . ?
O302 Na O305 79.69(14) . . ?
O303 Na O305 108.55(15) . . ?
O302 Na O301 67.04(14) . . ?
O303 Na O301 104.76(16) . . ?
O305 Na O301 107.64(14) . . ?
O302 Na O306 107.97(15) . . ?
O303 Na O306 80.67(15) . . ?
O305 Na O306 65.89(13) . . ?
O301 Na O306 172.89(16) . . ?
O302 Na O304 106.05(15) . . ?
O303 Na O304 66.11(15) . . ?
O305 Na O304 173.19(15) . . ?
O301 Na O304 78.32(14) . . ?
O306 Na O304 108.33(15) . . ?
O302 Na N302 68.86(14) . . ?
O303 Na N302 111.59(16) . . ?
O305 Na N302 110.87(16) . . ?
O301 Na N302 113.13(15) . . ?
O306 Na N302 68.17(14) . . ?
O304 Na N302 68.72(16) . . ?
O302 Na N301 110.77(15) . . ?
O303 Na N301 68.98(15) . . ?
O305 Na N301 67.94(15) . . ?
O301 Na N301 67.54(14) . . ?
O306 Na N301 111.05(15) . . ?
O304 Na N301 112.45(17) . . ?
N302 Na N301 178.81(18) . . ?
C307 N301 C313 111.7(4) . . ?
C307 N301 C301 111.4(5) . . ?
C313 N301 C301 109.9(4) . . ?
C307 N301 Na 106.9(4) . . ?
C313 N301 Na 108.4(3) . . ?
C301 N301 Na 108.5(3) . . ?
C312 N302 C318 111.0(4) . . ?
C312 N302 C306 111.4(4) . . ?
C318 N302 C306 110.0(5) . . ?
C312 N302 Na 107.9(4) . . ?
C318 N302 Na 108.6(3) . . ?
C306 N302 Na 107.8(3) . . ?
C302 O301 C303 113.7(4) . . ?
C302 O301 Na 114.1(3) . . ?
C303 O301 Na 112.5(3) . . ?
C305 O302 C304 112.6(4) . . ?
C305 O302 Na 113.0(3) . . ?
C304 O302 Na 113.2(3) . . ?
C309 O303 C308 114.7(5) . . ?
C309 O303 Na 114.7(4) . . ?
C308 O303 Na 111.2(3) . . ?
C311 O304 C310 114.1(5) . . ?
C311 O304 Na 111.7(4) . . ?
C310 O304 Na 112.4(4) . . ?
C314 O305 C315 113.4(4) . . ?
C314 O305 Na 112.5(3) . . ?
C315 O305 Na 113.4(3) . . ?
C317 O306 C316 113.6(5) . . ?
C317 O306 Na 112.3(3) . . ?
C316 O306 Na 113.5(3) . . ?
N301 C301 C302 111.9(5) . . ?
O301 C302 C301 111.8(5) . . ?
O301 C303 C304 107.6(4) . . ?
O302 C304 C303 107.7(4) . . ?
O302 C305 C306 112.6(5) . . ?
N302 C306 C305 111.8(5) . . ?
N301 C307 C308 112.1(5) . . ?
O303 C308 C307 113.1(5) . . ?
O303 C309 C310 107.4(5) . . ?
O304 C310 C309 107.6(5) . . ?
O304 C311 C312 112.6(5) . . ?
N302 C312 C311 112.9(4) . . ?
N301 C313 C314 112.0(4) . . ?
O305 C314 C313 112.2(4) . . ?
O305 C315 C316 107.4(5) . . ?
O306 C316 C315 107.3(5) . . ?
O306 C317 C318 112.3(4) . . ?
N302 C318 C317 112.1(5) . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 120.4(2) . . ?
C46S C41S Cl41 119.5(2) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl42 120.1(2) . . ?
C43S C42S Cl42 119.9(2) . . ?
C42S C43S C44S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C72S C71S C76S 120.0 . . ?
C72S C71S Cl43 120.8(3) . . ?
C76S C71S Cl43 119.2(3) . . ?
C73S C72S C71S 120.0 . . ?
C73S C72S Cl44 119.6(3) . . ?
C71S C72S Cl44 120.3(3) . . ?
C72S C73S C74S 120.0 . . ?
C73S C74S C75S 120.0 . . ?
C76S C75S C74S 120.0 . . ?
C75S C76S C71S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl51 121.1(2) . . ?
C56S C51S Cl51 118.8(2) . . ?
C53S C52S C51S 120.0 . . ?
C53S C52S Cl52 119.4(2) . . ?
C51S C52S Cl52 120.6(2) . . ?
C54S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl53 120.8(3) . . ?
C66S C61S Cl53 119.2(3) . . ?
C63S C62S C61S 120.0 . . ?
C63S C62S Cl54 119.6(3) . . ?
C61S C62S Cl54 120.3(3) . . ?
C64S C63S C62S 120.0 . . ?
C63S C64S C65S 120.0 . . ?
C64S C65S C66S 120.0 . . ?
C65S C66S C61S 120.0 . . ?

_refine_diff_density_max         1.127
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CpVCO3SnPcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264212'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N8 Sn, C8 H5 O3 V, C6 H4 Cl2'
_chemical_formula_sum            'C46 H25 Cl2 N8 O3 Sn V'
_chemical_formula_weight         978.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   12.1076(3)
_cell_length_b                   12.5476(3)
_cell_length_c                   13.9976(3)
_cell_angle_alpha                99.140(2)
_cell_angle_beta                 103.140(2)
_cell_angle_gamma                109.704(2)
_cell_volume                     1884.18(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    23648
_cell_measurement_theta_min      3.5210
_cell_measurement_theta_max      28.6750

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.111
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_T_min  0.84674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            32605
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9638
_reflns_number_gt                9108
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0229P)²+1.0031P]
 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         9638
_refine_ls_number_parameters     620
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_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
Sn Sn 0.40048(2) 0.27629(2) 0.35648(2) 0.01115(3) Uani 1 1 d . U . . .
N1 N 0.37071(10) 0.26381(10) 0.50300(8) 0.0134(2) Uani 1 1 d . U . . .
N2 N 0.57122(10) 0.26514(10) 0.43779(8) 0.0133(2) Uani 1 1 d . U . . .
N3 N 0.53917(10) 0.42063(10) 0.32517(8) 0.0137(2) Uani 1 1 d . U . . .
N4 N 0.33891(10) 0.41954(10) 0.39045(8) 0.0145(2) Uani 1 1 d . U . . .
N5 N 0.21371(10) 0.34465(10) 0.49697(8) 0.0144(2) Uani 1 1 d . U . . .
N6 N 0.50317(10) 0.16344(10) 0.56052(8) 0.0142(2) Uani 1 1 d . U . . .
N7 N 0.69935(10) 0.34367(10) 0.33460(8) 0.0144(2) Uani 1 1 d . U . . .
N8 N 0.41364(10) 0.52963(10) 0.27431(9) 0.0153(2) Uani 1 1 d . U . . .
C1 C 0.27518(12) 0.28243(11) 0.53179(10) 0.0138(2) Uani 1 1 d . U . . .
C2 C 0.25157(12) 0.22310(11) 0.61068(10) 0.0141(2) Uani 1 1 d . U . . .
C3 C 0.33773(12) 0.17198(11) 0.63055(10) 0.0139(2) Uani 1 1 d . U . . .
C4 C 0.41142(12) 0.19830(11) 0.56207(10) 0.0135(2) Uani 1 1 d . U . . .
C5 C 0.57651(11) 0.19512(11) 0.50380(10) 0.0135(2) Uani 1 1 d . U . . .
C6 C 0.68126(12) 0.16240(11) 0.50642(10) 0.0140(2) Uani 1 1 d . U . . .
C7 C 0.73904(12) 0.21577(11) 0.44074(10) 0.0142(2) Uani 1 1 d . U . . .
C8 C 0.66924(11) 0.28044(11) 0.39896(10) 0.0136(2) Uani 1 1 d . U . . .
C9 C 0.63864(12) 0.40749(11) 0.30048(10) 0.0141(2) Uani 1 1 d . U . . .
C10 C 0.66844(12) 0.47410(11) 0.22743(10) 0.0144(2) Uani 1 1 d . U . . .
C11 C 0.58367(12) 0.52705(11) 0.20899(10) 0.0152(2) Uani 1 1 d . U . . .
C12 C 0.50473(12) 0.49395(11) 0.27220(10) 0.0143(2) Uani 1 1 d . U . . .
C13 C 0.33944(12) 0.49678(11) 0.33014(10) 0.0149(2) Uani 1 1 d . U . . .
C14 C 0.23928(12) 0.53514(11) 0.33208(10) 0.0151(2) Uani 1 1 d . U . . .
C15 C 0.17814(12) 0.47735(11) 0.39427(10) 0.0150(2) Uani 1 1 d . U . . .
C16 C 0.24367(12) 0.40745(11) 0.43179(10) 0.0144(2) Uani 1 1 d . U . . .
C17 C 0.16501(12) 0.21253(12) 0.66327(10) 0.0167(2) Uani 1 1 d . U . . .
H17 H 0.1073 0.2483 0.6507 0.020 Uiso 1 1 calc R U . . .
C18 C 0.16668(13) 0.14758(13) 0.73469(11) 0.0199(3) Uani 1 1 d . U . . .
H18 H 0.1077 0.1372 0.7707 0.024 Uiso 1 1 calc R U . . .
C19 C 0.25362(13) 0.09690(13) 0.75473(11) 0.0203(3) Uani 1 1 d . U . . .
H19 H 0.2528 0.0536 0.8046 0.024 Uiso 1 1 calc R U . . .
C20 C 0.34082(13) 0.10849(12) 0.70346(10) 0.0175(3) Uani 1 1 d . U . . .
H20 H 0.4001 0.0746 0.7175 0.021 Uiso 1 1 calc R U . . .
C21 C 0.72754(12) 0.09546(12) 0.56147(10) 0.0169(2) Uani 1 1 d . U . . .
H21 H 0.6891 0.0606 0.6071 0.020 Uiso 1 1 calc R U . . .
C22 C 0.83215(13) 0.08177(13) 0.54697(11) 0.0190(3) Uani 1 1 d . U . . .
H22 H 0.8655 0.0360 0.5829 0.023 Uiso 1 1 calc R U . . .
C23 C 0.88958(12) 0.13425(12) 0.48030(11) 0.0189(3) Uani 1 1 d . U . . .
H23 H 0.9604 0.1225 0.4713 0.023 Uiso 1 1 calc R U . . .
C24 C 0.84487(12) 0.20296(12) 0.42733(10) 0.0166(2) Uani 1 1 d . U . . .
H24 H 0.8849 0.2400 0.3835 0.020 Uiso 1 1 calc R U . . .
C25 C 0.75619(13) 0.48620(12) 0.17572(10) 0.0181(3) Uani 1 1 d . U . . .
H25 H 0.8141 0.4506 0.1880 0.022 Uiso 1 1 calc R U . . .
C26 C 0.75475(14) 0.55276(14) 0.10548(12) 0.0240(3) Uani 1 1 d . U . . .
H26 H 0.8134 0.5632 0.0692 0.029 Uiso 1 1 calc R U . . .
C27 C 0.66916(15) 0.60471(14) 0.08686(12) 0.0247(3) Uani 1 1 d . U . . .
H27 H 0.6706 0.6490 0.0377 0.030 Uiso 1 1 calc R U . . .
C28 C 0.58243(13) 0.59327(12) 0.13818(11) 0.0196(3) Uani 1 1 d . U . . .
H28 H 0.5246 0.6290 0.1256 0.024 Uiso 1 1 calc R U . . .
C29 C 0.19849(13) 0.60985(12) 0.28398(11) 0.0186(3) Uani 1 1 d . U . . .
H29 H 0.2413 0.6510 0.2435 0.022 Uiso 1 1 calc R U . . .
C30 C 0.09276(13) 0.62198(13) 0.29749(11) 0.0203(3) Uani 1 1 d . U . . .
H30 H 0.0620 0.6714 0.2648 0.024 Uiso 1 1 calc R U . . .
C31 C 0.03057(13) 0.56263(13) 0.35849(11) 0.0198(3) Uani 1 1 d . U . . .
H31 H -0.0417 0.5725 0.3661 0.024 Uiso 1 1 calc R U . . .
C32 C 0.07252(13) 0.48979(12) 0.40792(10) 0.0173(3) Uani 1 1 d . U . . .
H32 H 0.0306 0.4499 0.4495 0.021 Uiso 1 1 calc R U . . .
V V 0.25679(2) 0.11270(2) 0.18719(2) 0.01270(5) Uani 1 1 d . U . . .
C33 C 0.14506(12) 0.12634(12) 0.26221(10) 0.0177(2) Uani 1 1 d . U . . .
C34 C 0.15901(13) -0.04618(13) 0.18030(11) 0.0204(3) Uani 1 1 d . U . . .
C35 C 0.37814(13) 0.05484(12) 0.24455(11) 0.0181(3) Uani 1 1 d . U . . .
O1 O 0.07211(10) 0.13000(11) 0.30239(9) 0.0284(2) Uani 1 1 d . U . . .
O2 O 0.10007(11) -0.14101(10) 0.17758(9) 0.0318(3) Uani 1 1 d . U . . .
O3 O 0.44989(11) 0.01674(10) 0.27402(9) 0.0282(2) Uani 1 1 d . U . . .
C36 C 0.15158(14) 0.15286(14) 0.04987(11) 0.0225(3) Uani 1 1 d . U . . .
H36 H 0.0699 0.1488 0.0403 0.027 Uiso 1 1 calc R U . . .
C37 C 0.18506(14) 0.06096(14) 0.01335(11) 0.0231(3) Uani 1 1 d . U . . .
H37 H 0.1299 -0.0160 -0.0246 0.028 Uiso 1 1 calc R U . . .
C38 C 0.31470(14) 0.10275(13) 0.04282(11) 0.0214(3) Uani 1 1 d . U . . .
H38 H 0.3620 0.0590 0.0279 0.026 Uiso 1 1 calc R U . . .
C39 C 0.36167(13) 0.22096(13) 0.09830(10) 0.0195(3) Uani 1 1 d . U . . .
H39 H 0.4462 0.2709 0.1273 0.023 Uiso 1 1 calc R U . . .
C40 C 0.26017(14) 0.25224(13) 0.10312(11) 0.0201(3) Uani 1 1 d . U . . .
H40 H 0.2646 0.3265 0.1362 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6291(2) 0.1122(2) 0.13314(14) 0.0278(2) Uani 0.734(3) 1 d D U P A 1
Cl2 Cl 0.58691(13) 0.20491(18) -0.06424(12) 0.0407(3) Uani 0.734(3) 1 d D U P A
1
C1S C 0.75149(18) 0.1983(5) 0.1003(3) 0.0215(4) Uani 0.734(3) 1 d DG U P A 1
C2S C 0.73327(14) 0.2400(3) 0.01420(18) 0.0251(4) Uani 0.734(3) 1 d DG U P A 1
C3S C 0.83361(18) 0.3127(4) -0.0087(2) 0.0340(5) Uani 0.734(3) 1 d DG U P A 1
H3S H 0.8212 0.3412 -0.0675 0.041 Uiso 0.734(3) 1 calc R U P A 1
C4S C 0.95217(15) 0.3436(5) 0.0546(3) 0.0371(6) Uani 0.734(3) 1 d DG U P A 1
H4S H 1.0208 0.3932 0.0389 0.044 Uiso 0.734(3) 1 calc R U P A 1
C5S C 0.97040(16) 0.3018(6) 0.1406(4) 0.0325(6) Uani 0.734(3) 1 d DG U P A 1
H5S H 1.0514 0.3229 0.1838 0.039 Uiso 0.734(3) 1 calc R U P A 1
C6S C 0.8701(2) 0.2292(6) 0.1635(4) 0.0267(6) Uani 0.734(3) 1 d DG U P A 1
H6S H 0.8825 0.2006 0.2223 0.032 Uiso 0.734(3) 1 calc R U P A 1
Cl3 Cl 0.6268(6) 0.1219(7) 0.1099(5) 0.0370(10) Uani 0.250(3) 1 d D U P B 2
Cl4 Cl 0.6189(4) 0.2254(5) -0.0826(4) 0.0471(12) Uani 0.250(3) 1 d D U P B 2
C11S C 0.7601(5) 0.2058(15) 0.0890(9) 0.0221(10) Uani 0.250(3) 1 d DG U P B 2
C12S C 0.7569(4) 0.2558(9) 0.0072(6) 0.0247(9) Uani 0.250(3) 1 d DG U P B 2
C13S C 0.8660(5) 0.3260(11) -0.0060(8) 0.0320(10) Uani 0.250(3) 1 d DG U P B 2
H13S H 0.8638 0.3602 -0.0619 0.038 Uiso 0.250(3) 1 calc R U P B 2
C14S C 0.9782(4) 0.3460(15) 0.0626(10) 0.0361(11) Uani 0.250(3) 1 d DG U P B 2
H14S H 1.0528 0.3939 0.0535 0.043 Uiso 0.250(3) 1 calc R U P B 2
C15S C 0.9814(5) 0.2960(18) 0.1444(12) 0.0320(11) Uani 0.250(3) 1 d DG U P B 2
H15S H 1.0582 0.3097 0.1913 0.038 Uiso 0.250(3) 1 calc R U P B 2
C16S C 0.8724(6) 0.2258(19) 0.1576(11) 0.0248(9) Uani 0.250(3) 1 d DG U P B 2
H16S H 0.8745 0.1916 0.2135 0.030 Uiso 0.250(3) 1 calc R U P B 2
Cl5 Cl 0.6556(17) 0.264(2) -0.1079(18) 0.026(7) Uiso 0.0159(12) 1 d D . P C 3
Cl6 Cl 0.9457(17) 0.393(2) -0.0231(18) 0.034(7) Uiso 0.0159(12) 1 d D . P C 3
C21S C 0.738(2) 0.246(3) 0.002(2) 0.0244(10) Uiso 0.0159(12) 1 d DG U P C 3
C22S C 0.865(2) 0.298(4) 0.036(3) 0.03(3) Uiso 0.0159(12) 1 d DG . P C 3
C23S C 0.930(3) 0.275(5) 0.121(4) 0.0295(13) Uiso 0.0159(12) 1 d DG U P C 3
H23S H 1.0172 0.3101 0.1444 0.035 Uiso 0.0159(12) 1 calc R U P C 3
C24S C 0.866(4) 0.199(6) 0.171(4) 0.0259(10) Uiso 0.0159(12) 1 d DG U P C 3
H24S H 0.9105 0.1834 0.2283 0.031 Uiso 0.0159(12) 1 calc R U P C 3
C25S C 0.739(4) 0.147(6) 0.136(4) 0.07(5) Uiso 0.0159(12) 1 d DG . P C 3
H25S H 0.6954 0.0957 0.1702 0.083 Uiso 0.0159(12) 1 calc R U P C 3
C26S C 0.674(3) 0.170(5) 0.052(3) 0.060 Uiso 0.0159(12) 1 d DG U P C 3
H26S H 0.5869 0.1349 0.0282 0.072 Uiso 0.0159(12) 1 calc R U P C 3


_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
Sn N1 2.1819(11) . ?
Sn N2 2.1827(11) . ?
Sn N4 2.1922(11) . ?
Sn N3 2.1973(11) . ?
Sn V 2.6509(3) . ?
N1 C4 1.3805(16) . ?
N1 C1 1.3854(16) . ?
N2 C5 1.3780(16) . ?
N2 C8 1.3833(16) . ?
N3 C9 1.3792(16) . ?
N3 C12 1.3802(16) . ?
N4 C16 1.3787(16) . ?
N4 C13 1.3822(16) . ?
N5 C1 1.3224(17) . ?
N5 C16 1.3308(17) . ?
N6 C5 1.3266(17) . ?
N6 C4 1.3271(16) . ?
N7 C8 1.3249(17) . ?
N7 C9 1.3297(17) . ?
N8 C13 1.3265(17) . ?
N8 C12 1.3272(17) . ?
C1 C2 1.4547(18) . ?
C2 C17 1.3950(18) . ?
C2 C3 1.3975(18) . ?
C3 C20 1.3924(18) . ?
C3 C4 1.4542(17) . ?
C5 C6 1.4537(17) . ?
C6 C21 1.3929(18) . ?
C6 C7 1.3982(18) . ?
C7 C24 1.3934(18) . ?
C7 C8 1.4502(18) . ?
C9 C10 1.4526(18) . ?
C10 C25 1.3969(18) . ?
C10 C11 1.3984(19) . ?
C11 C28 1.3915(18) . ?
C11 C12 1.4500(18) . ?
C13 C14 1.4517(18) . ?
C14 C29 1.3918(18) . ?
C14 C15 1.4012(19) . ?
C15 C32 1.3902(18) . ?
C15 C16 1.4493(18) . ?
C17 C18 1.3874(19) . ?
C18 C19 1.402(2) . ?
C19 C20 1.3874(19) . ?
C21 C22 1.3883(19) . ?
C22 C23 1.403(2) . ?
C23 C24 1.3863(19) . ?
C25 C26 1.388(2) . ?
C26 C27 1.398(2) . ?
C27 C28 1.383(2) . ?
C29 C30 1.389(2) . ?
C30 C31 1.402(2) . ?
C31 C32 1.3879(19) . ?
V C34 1.9185(15) . ?
V C35 1.9232(14) . ?
V C33 1.9253(14) . ?
V C40 2.2539(14) . ?
V C39 2.2579(13) . ?
V C36 2.2800(14) . ?
V C38 2.2835(14) . ?
V C37 2.2922(14) . ?
C33 O1 1.1589(17) . ?
C34 O2 1.1520(18) . ?
C35 O3 1.1547(17) . ?
C36 C37 1.406(2) . ?
C36 C40 1.412(2) . ?
C37 C38 1.411(2) . ?
C38 C39 1.411(2) . ?
C39 C40 1.422(2) . ?
Cl1 C1S 1.7210(12) . ?
Cl2 C2S 1.7249(11) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C11S 1.7210(17) . ?
Cl4 C12S 1.7259(17) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.7215(19) . ?
Cl6 C22S 1.7251(18) . ?
Cl6 Cl6 2.45(5) 2_765 ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?

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
N1 Sn N2 79.03(4) . . ?
N1 Sn N4 78.49(4) . . ?
N2 Sn N4 127.07(4) . . ?
N1 Sn N3 127.20(4) . . ?
N2 Sn N3 78.32(4) . . ?
N4 Sn N3 78.44(4) . . ?
N1 Sn V 121.54(3) . . ?
N2 Sn V 118.66(3) . . ?
N4 Sn V 113.99(3) . . ?
N3 Sn V 111.20(3) . . ?
C4 N1 C1 108.10(10) . . ?
C4 N1 Sn 124.34(8) . . ?
C1 N1 Sn 123.77(8) . . ?
C5 N2 C8 108.12(10) . . ?
C5 N2 Sn 123.29(8) . . ?
C8 N2 Sn 122.71(8) . . ?
C9 N3 C12 108.15(10) . . ?
C9 N3 Sn 121.27(8) . . ?
C12 N3 Sn 120.59(8) . . ?
C16 N4 C13 108.27(11) . . ?
C16 N4 Sn 121.78(9) . . ?
C13 N4 Sn 121.87(8) . . ?
C1 N5 C16 122.75(11) . . ?
C5 N6 C4 123.16(11) . . ?
C8 N7 C9 123.01(11) . . ?
C13 N8 C12 123.05(12) . . ?
N5 C1 N1 127.61(12) . . ?
N5 C1 C2 123.35(11) . . ?
N1 C1 C2 109.03(11) . . ?
C17 C2 C3 121.23(12) . . ?
C17 C2 C1 131.95(12) . . ?
C3 C2 C1 106.82(11) . . ?
C20 C3 C2 121.51(12) . . ?
C20 C3 C4 131.67(12) . . ?
C2 C3 C4 106.81(11) . . ?
N6 C4 N1 127.60(12) . . ?
N6 C4 C3 123.18(12) . . ?
N1 C4 C3 109.22(11) . . ?
N6 C5 N2 127.61(12) . . ?
N6 C5 C6 123.14(12) . . ?
N2 C5 C6 109.20(11) . . ?
C21 C6 C7 121.49(12) . . ?
C21 C6 C5 131.77(12) . . ?
C7 C6 C5 106.71(11) . . ?
C24 C7 C6 121.03(12) . . ?
C24 C7 C8 132.15(12) . . ?
C6 C7 C8 106.81(11) . . ?
N7 C8 N2 127.57(12) . . ?
N7 C8 C7 123.28(11) . . ?
N2 C8 C7 109.15(11) . . ?
N7 C9 N3 127.39(12) . . ?
N7 C9 C10 123.42(12) . . ?
N3 C9 C10 109.18(11) . . ?
C25 C10 C11 121.20(12) . . ?
C25 C10 C9 132.07(12) . . ?
C11 C10 C9 106.65(11) . . ?
C28 C11 C10 121.64(12) . . ?
C28 C11 C12 131.49(13) . . ?
C10 C11 C12 106.83(11) . . ?
N8 C12 N3 127.71(12) . . ?
N8 C12 C11 123.12(12) . . ?
N3 C12 C11 109.16(11) . . ?
N8 C13 N4 127.64(12) . . ?
N8 C13 C14 123.13(12) . . ?
N4 C13 C14 109.16(11) . . ?
C29 C14 C15 121.19(12) . . ?
C29 C14 C13 132.31(13) . . ?
C15 C14 C13 106.48(11) . . ?
C32 C15 C14 121.29(12) . . ?
C32 C15 C16 131.66(13) . . ?
C14 C15 C16 107.01(11) . . ?
N5 C16 N4 127.71(12) . . ?
N5 C16 C15 123.25(12) . . ?
N4 C16 C15 109.04(11) . . ?
C18 C17 C2 117.27(12) . . ?
C17 C18 C19 121.30(12) . . ?
C20 C19 C18 121.55(13) . . ?
C19 C20 C3 117.11(12) . . ?
C22 C21 C6 117.29(12) . . ?
C21 C22 C23 121.32(13) . . ?
C24 C23 C22 121.24(12) . . ?
C23 C24 C7 117.61(12) . . ?
C26 C25 C10 116.86(13) . . ?
C25 C26 C27 121.64(13) . . ?
C28 C27 C26 121.66(13) . . ?
C27 C28 C11 116.99(13) . . ?
C30 C29 C14 117.43(13) . . ?
C29 C30 C31 121.29(13) . . ?
C32 C31 C30 121.26(13) . . ?
C31 C32 C15 117.51(13) . . ?
C34 V C35 77.16(6) . . ?
C34 V C33 75.80(6) . . ?
C35 V C33 117.15(6) . . ?
C34 V C40 141.00(6) . . ?
C35 V C40 133.55(6) . . ?
C33 V C40 100.99(6) . . ?
C34 V C39 141.20(6) . . ?
C35 V C39 98.13(6) . . ?
C33 V C39 135.94(6) . . ?
C40 V C39 36.75(5) . . ?
C34 V C36 104.73(6) . . ?
C35 V C36 148.87(6) . . ?
C33 V C36 92.93(6) . . ?
C40 V C36 36.27(5) . . ?
C39 V C36 60.50(5) . . ?
C34 V C38 105.02(6) . . ?
C35 V C38 89.19(6) . . ?
C33 V C38 152.58(6) . . ?
C40 V C38 60.67(5) . . ?
C39 V C38 36.20(5) . . ?
C36 V C38 60.04(5) . . ?
C34 V C37 86.61(6) . . ?
C35 V C37 115.18(6) . . ?
C33 V C37 118.48(6) . . ?
C40 V C37 60.31(5) . . ?
C39 V C37 60.20(5) . . ?
C36 V C37 35.82(6) . . ?
C38 V C37 35.92(5) . . ?
C34 V Sn 125.23(4) . . ?
C35 V Sn 75.46(4) . . ?
C33 V Sn 76.07(4) . . ?
C40 V Sn 90.10(4) . . ?
C39 V Sn 89.27(4) . . ?
C36 V Sn 122.72(4) . . ?
C38 V Sn 120.91(4) . . ?
C37 V Sn 148.12(4) . . ?
O1 C33 V 175.93(13) . . ?
O2 C34 V 178.95(13) . . ?
O3 C35 V 176.47(13) . . ?
C37 C36 C40 108.30(13) . . ?
C37 C36 V 72.56(8) . . ?
C40 C36 V 70.86(8) . . ?
C36 C37 C38 108.26(13) . . ?
C36 C37 V 71.62(8) . . ?
C38 C37 V 71.71(8) . . ?
C37 C38 C39 107.93(13) . . ?
C37 C38 V 72.37(8) . . ?
C39 C38 V 70.91(8) . . ?
C38 C39 C40 107.96(13) . . ?
C38 C39 V 72.89(8) . . ?
C40 C39 V 71.47(8) . . ?
C36 C40 C39 107.54(13) . . ?
C36 C40 V 72.87(8) . . ?
C39 C40 V 71.77(8) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 121.20(8) . . ?
C6S C1S Cl1 118.76(8) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.87(9) . . ?
C3S C2S Cl2 119.12(9) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 121.30(14) . . ?
C16S C11S Cl3 118.68(14) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl4 119.25(16) . . ?
C11S C12S Cl4 120.65(16) . . ?
C12S C13S C14S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S Cl6 Cl6 133(3) . 2_765 ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 121.2(2) . . ?
C26S C21S Cl5 118.7(2) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl6 119.23(18) . . ?
C21S C22S Cl6 120.76(18) . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CryptNaC6H6RuCl2SnPc3C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264215'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C32 H16 N8 Sn), C5 H5 Cl Ru, C18 H36 N2 O6 Na, 2.75(C6 H4 Cl2)'
_chemical_formula_sum            'C101.50 H83 Cl5.50 N18 Na O6 Ru Sn2'
_chemical_formula_weight         2207.27

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.653(3)
_cell_length_b                   21.7587(18)
_cell_length_c                   28.040(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.978(2)
_cell_angle_gamma                90
_cell_volume                     19173(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    25381
_cell_measurement_theta_min      1.8020
_cell_measurement_theta_max      29.3270

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             8916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.896
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.95559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60193
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             22902
_reflns_number_gt                14730
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0535P)²+636.2255P]
 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         22902
_refine_ls_number_parameters     1320
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.1131
_refine_ls_wR_factor_ref         0.2625
_refine_ls_wR_factor_gt          0.2292
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.144
_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
Sn1 Sn 0.14713(2) 0.86162(3) 0.22350(2) 0.02890(16) Uani 1 1 d . . . . .
N11 N 0.1560(3) 0.9388(4) 0.1817(3) 0.0328(19) Uani 1 1 d . . . . .
N12 N 0.2162(3) 0.8650(4) 0.2696(3) 0.0343(19) Uani 1 1 d . . . . .
N13 N 0.1617(3) 0.7652(3) 0.2234(3) 0.0325(18) Uani 1 1 d . . . . .
N14 N 0.1028(3) 0.8385(4) 0.1354(3) 0.0325(18) Uani 1 1 d . . . . .
C101 C 0.1230(3) 0.9663(5) 0.1344(4) 0.036(2) Uani 1 1 d . . . . .
C102 C 0.1352(4) 1.0301(4) 0.1330(4) 0.035(2) Uani 1 1 d . . . . .
C103 C 0.1760(4) 1.0396(4) 0.1786(4) 0.036(2) Uani 1 1 d . . . . .
C104 C 0.1887(4) 0.9809(4) 0.2091(4) 0.035(2) Uani 1 1 d . . . . .
N16 N 0.2273(3) 0.9722(4) 0.2521(3) 0.0351(19) Uani 1 1 d . . . . .
C106 C 0.2404(3) 0.9171(5) 0.2774(4) 0.035(2) Uani 1 1 d . . . . .
C107 C 0.2842(4) 0.9030(4) 0.3162(4) 0.036(2) Uani 1 1 d . . . . .
C108 C 0.2856(3) 0.8415(4) 0.3330(4) 0.033(2) Uani 1 1 d . . . . .
C109 C 0.2428(3) 0.8187(5) 0.3023(4) 0.034(2) Uani 1 1 d . . . . .
N17 N 0.2326(3) 0.7588(4) 0.3041(3) 0.0311(18) Uani 1 1 d . . . . .
C111 C 0.1960(3) 0.7357(4) 0.2688(4) 0.032(2) Uani 1 1 d . . . . .
C112 C 0.1855(4) 0.6706(4) 0.2675(4) 0.035(2) Uani 1 1 d . . . . .
C113 C 0.1456(4) 0.6621(4) 0.2213(4) 0.036(2) Uani 1 1 d . . . . .
C114 C 0.1308(3) 0.7215(4) 0.1929(4) 0.036(2) Uani 1 1 d . . . . .
N18 N 0.0950(3) 0.7275(4) 0.1454(3) 0.0333(18) Uani 1 1 d . . . . .
C116 C 0.0824(4) 0.7817(5) 0.1177(4) 0.040(2) Uani 1 1 d . . . . .
C117 C 0.0452(4) 0.7891(5) 0.0637(4) 0.041(3) Uani 1 1 d . . . . .
C118 C 0.0431(4) 0.8509(5) 0.0488(4) 0.041(3) Uani 1 1 d . . . . .
C119 C 0.0793(3) 0.8803(4) 0.0944(4) 0.033(2) Uani 1 1 d . . . . .
N15 N 0.0881(3) 0.9411(4) 0.0948(3) 0.037(2) Uani 1 1 d . . . . .
C121 C 0.1154(4) 1.0756(5) 0.0931(4) 0.042(3) Uani 1 1 d . . . . .
H121 H 0.0880 1.0692 0.0612 0.050 Uiso 1 1 calc R U . . .
C122 C 0.1369(4) 1.1304(5) 0.1011(4) 0.046(3) Uani 1 1 d . . . . .
H122 H 0.1235 1.1630 0.0752 0.055 Uiso 1 1 calc R U . . .
C123 C 0.1774(4) 1.1383(5) 0.1461(4) 0.043(3) Uani 1 1 d . . . . .
H123 H 0.1922 1.1755 0.1495 0.052 Uiso 1 1 calc R U . . .
C124 C 0.1969(4) 1.0941(5) 0.1859(4) 0.041(3) Uani 1 1 d . . . . .
H124 H 0.2242 1.1010 0.2179 0.049 Uiso 1 1 calc R U . . .
C125 C 0.3209(4) 0.9380(5) 0.3358(5) 0.047(3) Uani 1 1 d . . . . .
H125 H 0.3197 0.9794 0.3243 0.056 Uiso 1 1 calc R U . . .
C126 C 0.3590(4) 0.9104(6) 0.3724(5) 0.050(3) Uani 1 1 d . . . . .
H126 H 0.3847 0.9328 0.3858 0.060 Uiso 1 1 calc R U . . .
C127 C 0.3606(4) 0.8493(6) 0.3907(5) 0.055(3) Uani 1 1 d . . . . .
H127 H 0.3874 0.8319 0.4170 0.066 Uiso 1 1 calc R U . . .
C128 C 0.3250(3) 0.8151(5) 0.3715(4) 0.042(3) Uani 1 1 d . . . . .
H128 H 0.3266 0.7740 0.3838 0.050 Uiso 1 1 calc R U . . .
C129 C 0.2078(4) 0.6223(5) 0.3023(4) 0.040(2) Uani 1 1 d . . . . .
H129 H 0.2347 0.6288 0.3350 0.048 Uiso 1 1 calc R U . . .
C130 C 0.1900(4) 0.5642(5) 0.2883(5) 0.052(3) Uani 1 1 d . . . . .
H130 H 0.2052 0.5298 0.3106 0.063 Uiso 1 1 calc R U . . .
C131 C 0.1501(4) 0.5563(5) 0.2417(5) 0.049(3) Uani 1 1 d . . . . .
H131 H 0.1384 0.5161 0.2330 0.058 Uiso 1 1 calc R U . . .
C132 C 0.1264(4) 0.6039(5) 0.2069(4) 0.047(3) Uani 1 1 d . . . . .
H132 H 0.0988 0.5977 0.1754 0.057 Uiso 1 1 calc R U . . .
C133 C 0.0140(4) 0.7477(6) 0.0281(5) 0.063(4) Uani 1 1 d . . . . .
H133 H 0.0148 0.7060 0.0386 0.076 Uiso 1 1 calc R U . . .
C134 C -0.0182(4) 0.7687(6) -0.0225(5) 0.065(4) Uani 1 1 d . . . . .
H134 H -0.0403 0.7415 -0.0468 0.078 Uiso 1 1 calc R U . . .
C135 C -0.0184(4) 0.8303(6) -0.0388(5) 0.062(4) Uani 1 1 d . . . . .
H135 H -0.0397 0.8433 -0.0750 0.074 Uiso 1 1 calc R U . . .
C136 C 0.0113(4) 0.8716(5) -0.0033(4) 0.048(3) Uani 1 1 d . . . . .
H136 H 0.0103 0.9133 -0.0139 0.057 Uiso 1 1 calc R U . . .
Sn2 Sn 0.14695(2) 0.96941(3) 0.33416(2) 0.03204(18) Uani 1 1 d . . . . .
N21 N 0.1323(3) 1.0645(4) 0.3043(3) 0.037(2) Uani 1 1 d . . . . .
N22 N 0.1075(3) 0.9995(4) 0.3692(3) 0.0344(19) Uani 1 1 d . . . . .
N23 N 0.1842(3) 0.9353(4) 0.4189(3) 0.0338(19) Uani 1 1 d . . . . .
N24 N 0.2104(3) 1.0034(4) 0.3577(3) 0.037(2) Uani 1 1 d . . . . .
C201 C 0.1536(4) 1.0981(4) 0.2838(4) 0.036(2) Uani 1 1 d . . . . .
C202 C 0.1253(4) 1.1467(5) 0.2486(4) 0.044(3) Uani 1 1 d . . . . .
C203 C 0.0887(4) 1.1452(5) 0.2516(4) 0.040(2) Uani 1 1 d . . . . .
C204 C 0.0940(4) 1.0932(4) 0.2891(4) 0.039(3) Uani 1 1 d . . . . .
N26 N 0.0664(3) 1.0823(4) 0.3041(3) 0.040(2) Uani 1 1 d . . . . .
C206 C 0.0745(4) 1.0393(4) 0.3429(4) 0.037(2) Uani 1 1 d . . . . .
C207 C 0.0455(3) 1.0289(5) 0.3629(4) 0.036(2) Uani 1 1 d . . . . .
C208 C 0.0633(3) 0.9805(5) 0.4027(4) 0.033(2) Uani 1 1 d . . . . .
C209 C 0.1020(3) 0.9626(4) 0.4053(3) 0.034(2) Uani 1 1 d . . . . .
N27 N 0.1271(3) 0.9163(4) 0.4375(3) 0.037(2) Uani 1 1 d . . . . .
C211 C 0.1644(4) 0.9052(5) 0.4440(4) 0.039(3) Uani 1 1 d . . . . .
C212 C 0.1950(4) 0.8607(4) 0.4834(4) 0.037(2) Uani 1 1 d . . . . .
C213 C 0.2320(4) 0.8649(4) 0.4827(4) 0.037(2) Uani 1 1 d . . . . .
C214 C 0.2249(4) 0.9119(5) 0.4410(4) 0.039(2) Uani 1 1 d . . . . .
N28 N 0.2550(3) 0.9318(4) 0.4327(3) 0.038(2) Uani 1 1 d . . . . .
C216 C 0.2488(4) 0.9790(5) 0.3981(4) 0.038(2) Uani 1 1 d . . . . .
C217 C 0.2831(4) 1.0132(5) 0.4020(4) 0.040(2) Uani 1 1 d . . . . .
C218 C 0.2648(4) 1.0604(5) 0.3610(4) 0.045(3) Uani 1 1 d . . . . .
C219 C 0.2202(4) 1.0528(5) 0.3341(4) 0.038(2) Uani 1 1 d . . . . .
N25 N 0.1928(3) 1.0936(4) 0.2968(3) 0.039(2) Uani 1 1 d . . . . .
C221 C 0.1311(4) 1.1924(5) 0.2171(4) 0.047(3) Uani 1 1 d . . . . .
H221 H 0.1562 1.1940 0.2152 0.056 Uiso 1 1 calc R U . . .
C222 C 0.0985(5) 1.2346(5) 0.1891(4) 0.053(3) Uani 1 1 d . . . . .
H222 H 0.1013 1.2657 0.1674 0.064 Uiso 1 1 calc R U . . .
C223 C 0.0613(4) 1.2323(5) 0.1920(4) 0.051(3) Uani 1 1 d . . . . .
H223 H 0.0394 1.2617 0.1720 0.061 Uiso 1 1 calc R U . . .
C224 C 0.0559(4) 1.1881(5) 0.2236(4) 0.046(3) Uani 1 1 d . . . . .
H224 H 0.0310 1.1870 0.2260 0.055 Uiso 1 1 calc R U . . .
C225 C 0.0069(4) 1.0572(5) 0.3516(4) 0.040(2) Uani 1 1 d . . . . .
H225 H -0.0053 1.0901 0.3257 0.048 Uiso 1 1 calc R U . . .
C226 C -0.0116(4) 1.0353(5) 0.3791(4) 0.044(3) Uani 1 1 d . . . . .
H226 H -0.0377 1.0531 0.3716 0.053 Uiso 1 1 calc R U . . .
C227 C 0.0060(4) 0.9873(6) 0.4184(4) 0.046(3) Uani 1 1 d . . . . .
H227 H -0.0081 0.9746 0.4374 0.055 Uiso 1 1 calc R U . . .
C228 C 0.0422(4) 0.9592(5) 0.4296(4) 0.042(3) Uani 1 1 d . . . . .
H228 H 0.0533 0.9257 0.4550 0.050 Uiso 1 1 calc R U . . .
C229 C 0.1922(4) 0.8229(5) 0.5228(4) 0.042(3) Uani 1 1 d . . . . .
H229 H 0.1670 0.8204 0.5244 0.050 Uiso 1 1 calc R U . . .
C230 C 0.2284(4) 0.7901(5) 0.5585(5) 0.050(3) Uani 1 1 d . . . . .
H230 H 0.2276 0.7630 0.5846 0.060 Uiso 1 1 calc R U . . .
C231 C 0.2657(4) 0.7952(5) 0.5576(4) 0.046(3) Uani 1 1 d . . . . .
H231 H 0.2899 0.7723 0.5836 0.055 Uiso 1 1 calc R U . . .
C232 C 0.2685(4) 0.8333(5) 0.5194(4) 0.044(3) Uani 1 1 d . . . . .
H232 H 0.2941 0.8372 0.5187 0.053 Uiso 1 1 calc R U . . .
C233 C 0.3268(4) 1.0098(5) 0.4383(5) 0.051(3) Uani 1 1 d . . . . .
H233 H 0.3390 0.9784 0.4656 0.061 Uiso 1 1 calc R U . . .
C234 C 0.3519(4) 1.0537(6) 0.4333(5) 0.056(3) Uani 1 1 d . . . . .
H234 H 0.3819 1.0528 0.4580 0.067 Uiso 1 1 calc R U . . .
C235 C 0.3338(5) 1.1000(6) 0.3922(6) 0.057(3) Uani 1 1 d . . . . .
H235 H 0.3518 1.1293 0.3894 0.068 Uiso 1 1 calc R U . . .
C236 C 0.2906(4) 1.1034(6) 0.3562(5) 0.051(3) Uani 1 1 d . . . . .
H236 H 0.2787 1.1346 0.3286 0.062 Uiso 1 1 calc R U . . .
Ru Ru 0.10415(3) 0.87408(3) 0.27256(3) 0.02964(19) Uani 1 1 d . . . . .
Cl Cl 0.16298(8) 0.81440(11) 0.34144(9) 0.0349(5) Uani 1 1 d . . . . .
C1 C 0.0580(4) 0.8417(6) 0.2964(5) 0.052(3) Uani 1 1 d . . . . .
H1 H 0.0628 0.8292 0.3316 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0603(4) 0.7983(6) 0.2604(6) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.0676 0.7567 0.2716 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0517(4) 0.8178(7) 0.2080(5) 0.059(4) Uani 1 1 d . . . . .
H3 H 0.0511 0.7886 0.1824 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0439(4) 0.8792(7) 0.1931(4) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.0391 0.8919 0.1579 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0430(4) 0.9218(6) 0.2286(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.0385 0.9640 0.2185 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0489(4) 0.9026(6) 0.2799(5) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.0465 0.9316 0.3035 0.060 Uiso 1 1 calc R U . . .
Na Na 0.24433(18) 0.3700(2) 0.42252(18) 0.0541(13) Uani 1 1 d . U . . .
N31 N 0.1578(5) 0.3630(7) 0.3569(6) 0.088(4) Uani 1 1 d . U . . .
N32 N 0.3294(4) 0.3960(5) 0.4709(4) 0.064(3) Uani 1 1 d . U . . .
O1 O 0.2166(5) 0.3488(7) 0.3204(5) 0.105(4) Uani 1 1 d . U . . .
O2 O 0.2879(3) 0.2890(4) 0.3965(4) 0.064(2) Uani 1 1 d . U . . .
O3 O 0.2018(4) 0.4532(4) 0.4428(4) 0.070(3) Uani 1 1 d . U . . .
O4 O 0.2542(4) 0.4759(4) 0.4022(4) 0.069(3) Uani 1 1 d . U . . .
O5 O 0.2059(4) 0.3165(5) 0.4619(4) 0.078(3) Uani 1 1 d . U . . .
O6 O 0.2870(3) 0.3507(4) 0.5277(4) 0.059(2) Uani 1 1 d . U . . .
C301 C 0.1452(8) 0.3619(13) 0.2988(9) 0.133(8) Uani 1 1 d . U . . .
H30A H 0.1298 0.3230 0.2824 0.160 Uiso 1 1 calc R U . . .
H30B H 0.1248 0.3959 0.2797 0.160 Uiso 1 1 calc R U . . .
C302 C 0.1739(10) 0.3665(15) 0.2886(11) 0.157(10) Uani 1 1 d . U . . .
H30C H 0.1748 0.4107 0.2809 0.188 Uiso 1 1 calc R U . . .
H30D H 0.1630 0.3453 0.2525 0.188 Uiso 1 1 calc R U . . .
C303 C 0.2296(6) 0.2986(8) 0.3066(6) 0.082(5) Uani 1 1 d . U . . .
H30E H 0.2202 0.3004 0.2666 0.099 Uiso 1 1 calc R U . . .
H30F H 0.2164 0.2621 0.3126 0.099 Uiso 1 1 calc R U . . .
C304 C 0.2753(6) 0.2926(8) 0.3390(6) 0.083(5) Uani 1 1 d . U . . .
H30G H 0.2843 0.2550 0.3278 0.099 Uiso 1 1 calc R U . . .
H30H H 0.2889 0.3285 0.3326 0.099 Uiso 1 1 calc R U . . .
C305 C 0.3323(5) 0.2925(7) 0.4317(7) 0.076(4) Uani 1 1 d . U . . .
H30I H 0.3462 0.2710 0.4141 0.091 Uiso 1 1 calc R U . . .
H30J H 0.3406 0.2713 0.4672 0.091 Uiso 1 1 calc R U . . .
C306 C 0.3482(5) 0.3601(7) 0.4442(7) 0.068(4) Uani 1 1 d . U . . .
H30K H 0.3795 0.3601 0.4688 0.082 Uiso 1 1 calc R U . . .
H30L H 0.3413 0.3804 0.4089 0.082 Uiso 1 1 calc R U . . .
C307 C 0.1363(6) 0.4078(9) 0.3683(8) 0.099(6) Uani 1 1 d . U . . .
H30M H 0.1090 0.3900 0.3611 0.119 Uiso 1 1 calc R U . . .
H30N H 0.1293 0.4421 0.3418 0.119 Uiso 1 1 calc R U . . .
C308 C 0.1596(6) 0.4340(8) 0.4270(7) 0.085(5) Uani 1 1 d . U . . .
H30O H 0.1435 0.4696 0.4288 0.102 Uiso 1 1 calc R U . . .
H30P H 0.1611 0.4025 0.4534 0.102 Uiso 1 1 calc R U . . .
C309 C 0.2029(5) 0.5112(7) 0.4216(6) 0.072(4) Uani 1 1 d . U . . .
H30Q H 0.1962 0.5438 0.4406 0.087 Uiso 1 1 calc R U . . .
H30R H 0.1818 0.5132 0.3812 0.087 Uiso 1 1 calc R U . . .
C310 C 0.2475(5) 0.5200(6) 0.4321(5) 0.058(3) Uani 1 1 d . U . . .
H31A H 0.2504 0.5615 0.4201 0.070 Uiso 1 1 calc R U . . .
H31B H 0.2687 0.5156 0.4722 0.070 Uiso 1 1 calc R U . . .
C311 C 0.2951(5) 0.4825(8) 0.4077(6) 0.071(4) Uani 1 1 d . U . . .
H31C H 0.2994 0.5264 0.4026 0.085 Uiso 1 1 calc R U . . .
H31D H 0.2952 0.4591 0.3775 0.085 Uiso 1 1 calc R U . . .
C312 C 0.3314(5) 0.4613(6) 0.4622(6) 0.062(3) Uani 1 1 d . U . . .
H31E H 0.3585 0.4705 0.4637 0.074 Uiso 1 1 calc R U . . .
H31F H 0.3314 0.4844 0.4926 0.074 Uiso 1 1 calc R U . . .
C313 C 0.1497(7) 0.3005(10) 0.3693(8) 0.105(6) Uani 1 1 d . U . . .
H31G H 0.1643 0.2706 0.3581 0.126 Uiso 1 1 calc R U . . .
H31H H 0.1188 0.2921 0.3467 0.126 Uiso 1 1 calc R U . . .
C314 C 0.1645(6) 0.2905(8) 0.4300(8) 0.093(5) Uani 1 1 d . U . . .
H31I H 0.1447 0.3106 0.4393 0.111 Uiso 1 1 calc R U . . .
H31J H 0.1654 0.2460 0.4380 0.111 Uiso 1 1 calc R U . . .
C315 C 0.2259(6) 0.3108(8) 0.5218(6) 0.078(4) Uani 1 1 d . U . . .
H31K H 0.2046 0.3176 0.5329 0.093 Uiso 1 1 calc R U . . .
H31L H 0.2379 0.2690 0.5337 0.093 Uiso 1 1 calc R U . . .
C316 C 0.2594(5) 0.3558(7) 0.5481(6) 0.065(4) Uani 1 1 d . U . . .
H31M H 0.2469 0.3976 0.5405 0.079 Uiso 1 1 calc R U . . .
H31N H 0.2754 0.3494 0.5889 0.079 Uiso 1 1 calc R U . . .
C317 C 0.3224(5) 0.3919(7) 0.5526(5) 0.064(4) Uani 1 1 d . U . . .
H31O H 0.3385 0.3861 0.5935 0.077 Uiso 1 1 calc R U . . .
H31P H 0.3120 0.4349 0.5447 0.077 Uiso 1 1 calc R U . . .
C318 C 0.3513(5) 0.3807(6) 0.5303(6) 0.062(3) Uani 1 1 d . U . . .
H31Q H 0.3772 0.4061 0.5510 0.074 Uiso 1 1 calc R U . . .
H31R H 0.3600 0.3369 0.5357 0.074 Uiso 1 1 calc R U . . .
Cl11 Cl 0.0818(3) 0.7308(4) 0.4544(4) 0.169(4) Uani 0.75 1 d D U P . .
Cl12 Cl 0.0624(3) 0.5881(4) 0.4485(4) 0.175(4) Uani 0.75 1 d D U P . .
C11S C 0.0965(3) 0.6807(3) 0.4175(4) 0.100(5) Uani 0.75 1 d DG U P . .
C12S C 0.0833(4) 0.6197(3) 0.4096(5) 0.111(6) Uani 0.75 1 d DG U P . .
C13S C 0.0902(5) 0.5822(4) 0.3748(6) 0.133(7) Uani 0.75 1 d DG U P . .
H13S H 0.0812 0.5405 0.3694 0.160 Uiso 0.75 1 calc R U P . .
C14S C 0.1102(5) 0.6056(5) 0.3479(5) 0.114(6) Uani 0.75 1 d DG U P . .
H14S H 0.1148 0.5800 0.3242 0.137 Uiso 0.75 1 calc R U P . .
C15S C 0.1233(4) 0.6666(5) 0.3559(5) 0.093(5) Uani 0.75 1 d DG U P . .
H15S H 0.1370 0.6826 0.3375 0.111 Uiso 0.75 1 calc R U P . .
C16S C 0.1165(3) 0.7041(4) 0.3906(5) 0.079(4) Uani 0.75 1 d DG U P . .
H16S H 0.1255 0.7458 0.3960 0.095 Uiso 0.75 1 calc R U P . .
Cl21 Cl -0.0298(4) 0.6484(5) 0.3077(6) 0.070(4) Uani 0.25 1 d D U P A -1
Cl22 Cl -0.0362(6) 0.5041(5) 0.2875(9) 0.113(6) Uani 0.25 1 d D U P A -1
C21S C -0.0145(7) 0.6152(6) 0.2630(8) 0.082(8) Uani 0.25 1 d DG U P A -1
C22S C -0.0125(10) 0.5517(7) 0.2598(12) 0.091(8) Uani 0.25 1 d DG U P A -1
C23S C 0.0044(13) 0.5257(10) 0.2300(17) 0.112(11) Uani 0.25 1 d DG U P A -1
H23S H 0.0058 0.4822 0.2278 0.135 Uiso 0.25 1 calc R U P A -1
C24S C 0.0191(14) 0.5631(14) 0.2033(17) 0.110(12) Uani 0.25 1 d DG U P A -1
H24S H 0.0306 0.5453 0.1829 0.132 Uiso 0.25 1 calc R U P A -1
C25S C 0.0170(13) 0.6267(13) 0.2065(16) 0.099(11) Uani 0.25 1 d DG U P A -1
H25S H 0.0271 0.6523 0.1883 0.118 Uiso 0.25 1 calc R U P A -1
C26S C 0.0002(11) 0.6527(9) 0.2363(12) 0.087(9) Uani 0.25 1 d DG U P A -1
H26S H -0.0012 0.6962 0.2385 0.105 Uiso 0.25 1 calc R U P A -1
Cl31 Cl 0.0420(5) 0.4228(7) 0.5591(6) 0.087(5) Uani 0.25 1 d D U P B -2
Cl32 Cl -0.0278(6) 0.3967(7) 0.4333(6) 0.112(7) Uani 0.25 1 d D U P B -2
C31S C 0.0081(8) 0.4826(7) 0.5167(7) 0.074(8) Uani 0.25 1 d DG U P B -2
C32S C -0.0207(8) 0.4719(7) 0.4606(7) 0.062(8) Uani 0.25 1 d DG U P B -2
C33S C -0.0439(9) 0.5204(8) 0.4259(8) 0.052(7) Uani 0.25 1 d DG U P B -2
H33S H -0.0635 0.5131 0.3875 0.063 Uiso 0.25 1 calc R U P B -2
C34S C -0.0382(11) 0.5796(8) 0.4472(11) 0.076(12) Uani 0.25 1 d DG U P B -2
H34S H -0.0540 0.6127 0.4235 0.092 Uiso 0.25 1 calc R U P B -2
C35S C -0.0094(12) 0.5903(7) 0.5033(11) 0.080(10) Uani 0.25 1 d DG U P B -2
H35S H -0.0056 0.6307 0.5179 0.096 Uiso 0.25 1 calc R U P B -2
C36S C 0.0137(10) 0.5417(8) 0.5380(9) 0.082(10) Uani 0.25 1 d DG U P B -2
H36S H 0.0334 0.5490 0.5763 0.099 Uiso 0.25 1 calc R U P B -2
Cl41 Cl 0.0477(4) 0.4170(4) 0.3983(5) 0.186(5) Uani 0.75 1 d D U P C -3
Cl42 Cl 0.0251(5) 0.3412(6) 0.2898(4) 0.231(6) Uani 0.75 1 d D U P C -3
C41S C 0.0514(7) 0.3360(4) 0.4007(4) 0.130(7) Uani 0.75 1 d DG U P C -3
C42S C 0.0440(8) 0.3031(5) 0.3540(5) 0.154(8) Uani 0.75 1 d DG U P C -3
C43S C 0.0485(9) 0.2395(5) 0.3568(7) 0.139(6) Uani 0.75 1 d DG U P C -3
H43S H 0.0434 0.2171 0.3249 0.167 Uiso 0.75 1 calc R U P C -3
C44S C 0.0603(9) 0.2089(4) 0.4061(7) 0.159(8) Uani 0.75 1 d DG U P C -3
H44S H 0.0634 0.1654 0.4080 0.191 Uiso 0.75 1 calc R U P C -3
C45S C 0.0677(7) 0.2417(5) 0.4528(6) 0.141(8) Uani 0.75 1 d DG U P C -3
H45S H 0.0758 0.2208 0.4865 0.169 Uiso 0.75 1 calc R U P C -3
C46S C 0.0632(7) 0.3053(5) 0.4501(5) 0.136(7) Uani 0.75 1 d DG U P C -3
H46S H 0.0683 0.3278 0.4819 0.163 Uiso 0.75 1 calc R U P C -3
Cl51 Cl 0.0440(8) 0.3662(10) 0.4653(8) 0.136(9) Uiso 0.25 1 d D . P D -4
Cl52 Cl 0.0230(10) 0.3981(11) 0.3431(9) 0.161(11) Uiso 0.25 1 d D . P D -4
C51S C 0.0421(11) 0.3075(8) 0.4205(9) 0.074(17) Uiso 0.25 1 d DG . P D -4
C52S C 0.0375(13) 0.3226(10) 0.3695(10) 0.08(2) Uiso 0.25 1 d DG . P D -4
C53S C 0.0411(19) 0.2773(13) 0.3372(14) 0.10(2) Uiso 0.25 1 d DG . P D -4
H53S H 0.0380 0.2876 0.3024 0.117 Uiso 0.25 1 calc R U P D -4
C54S C 0.049(2) 0.2169(13) 0.3559(17) 0.126(12) Uiso 0.25 1 d DG U P D -4
H54S H 0.0518 0.1859 0.3338 0.151 Uiso 0.25 1 calc R U P D -4
C55S C 0.054(2) 0.2017(10) 0.4068(17) 0.157(13) Uiso 0.25 1 d DG U P D -4
H55S H 0.0595 0.1604 0.4196 0.188 Uiso 0.25 1 calc R U P D -4
C56S C 0.0503(18) 0.2470(8) 0.4391(13) 0.132(13) Uiso 0.25 1 d DG U P D -4
H56S H 0.0534 0.2367 0.4740 0.158 Uiso 0.25 1 calc R U P D -4


_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.
;
# start Validation Reply Form
_vrf_PLAT360_CryptNaC6H6RuCl2SnPc3C6H4Cl2 
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C301     - C302     .       1.23 Ang.  
RESPONSE:  The atoms are from disordered part of Cryptand Moecule, 
shortened "bond" is in fact the distance between mean positions of atoms 
in switching ethelene groups.
;
_vrf_PLAT029_CryptNaC6H6RuCl2SnPc3C6H4Cl2 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.946 Why?  
RESPONSE: Part of frames have been excluded due to icing.
;
_vrf_PLAT410_CryptNaC6H6RuCl2SnPc3C6H4Cl2 
;
PROBLEM: Short Intra H...H Contact  H30A     ..H30D     .       1.86 Ang.  
RESPONSE: The atoms are from disordered part of Crytand Moecule, 
shortened "bond" is in fact the distance between mean positions of atoms 
in switching ethelene groups.
;
# end Validation Reply Form 
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
Sn1 N13 2.165(8) . ?
Sn1 N11 2.166(8) . ?
Sn1 N12 2.172(9) . ?
Sn1 N14 2.205(7) . ?
Sn1 Ru 2.5842(10) . ?
N11 C104 1.383(13) . ?
N11 C101 1.389(12) . ?
N12 C109 1.374(12) . ?
N12 C106 1.387(13) . ?
N13 C114 1.385(13) . ?
N13 C111 1.402(12) . ?
N14 C119 1.367(12) . ?
N14 C116 1.397(13) . ?
C101 N15 1.308(13) . ?
C101 C102 1.466(14) . ?
C102 C121 1.385(13) . ?
C102 C103 1.396(15) . ?
C103 C124 1.369(15) . ?
C103 C104 1.473(13) . ?
C104 N16 1.319(13) . ?
N16 C106 1.349(12) . ?
C106 C107 1.435(14) . ?
C107 C125 1.388(15) . ?
C107 C108 1.410(14) . ?
C108 C128 1.408(14) . ?
C108 C109 1.433(14) . ?
C109 N17 1.362(13) . ?
N17 C111 1.292(13) . ?
C111 C112 1.463(13) . ?
C112 C113 1.378(15) . ?
C112 C129 1.380(14) . ?
C113 C132 1.402(15) . ?
C113 C114 1.467(13) . ?
C114 N18 1.308(13) . ?
N18 C116 1.357(13) . ?
C116 C117 1.433(14) . ?
C117 C133 1.394(15) . ?
C117 C118 1.398(15) . ?
C118 C136 1.394(14) . ?
C118 C119 1.433(14) . ?
C119 N15 1.360(13) . ?
C121 C122 1.382(16) . ?
C122 C123 1.380(16) . ?
C123 C124 1.364(14) . ?
C125 C126 1.373(17) . ?
C126 C127 1.416(17) . ?
C127 C128 1.351(17) . ?
C129 C130 1.384(15) . ?
C130 C131 1.381(17) . ?
C131 C132 1.381(16) . ?
C133 C134 1.374(17) . ?
C134 C135 1.415(18) . ?
C135 C136 1.365(17) . ?
Sn2 N23 2.172(8) . ?
Sn2 N21 2.193(8) . ?
Sn2 N24 2.195(9) . ?
Sn2 N22 2.224(8) . ?
Sn2 Ru 2.6377(10) . ?
N21 C204 1.386(14) . ?
N21 C201 1.394(13) . ?
N22 C206 1.356(13) . ?
N22 C209 1.386(11) . ?
N23 C214 1.386(14) . ?
N23 C211 1.407(13) . ?
N24 C216 1.379(14) . ?
N24 C219 1.400(12) . ?
C201 N25 1.289(14) . ?
C201 C202 1.455(14) . ?
C202 C203 1.390(16) . ?
C202 C221 1.414(14) . ?
C203 C224 1.400(16) . ?
C203 C204 1.488(14) . ?
C204 N26 1.303(14) . ?
N26 C206 1.348(12) . ?
C206 C207 1.452(15) . ?
C207 C225 1.419(15) . ?
C207 C208 1.425(14) . ?
C208 C228 1.407(14) . ?
C208 C209 1.438(15) . ?
C209 N27 1.350(12) . ?
N27 C211 1.303(14) . ?
C211 C212 1.464(14) . ?
C212 C213 1.368(15) . ?
C212 C229 1.423(14) . ?
C213 C232 1.379(15) . ?
C213 C214 1.474(13) . ?
C214 N28 1.311(14) . ?
N28 C216 1.351(13) . ?
C216 C217 1.419(15) . ?
C217 C233 1.388(16) . ?
C217 C218 1.424(15) . ?
C218 C236 1.386(16) . ?
C218 C219 1.414(16) . ?
C219 N25 1.346(14) . ?
C221 C222 1.387(17) . ?
C222 C223 1.407(18) . ?
C223 C224 1.388(15) . ?
C225 C226 1.351(15) . ?
C226 C227 1.411(16) . ?
C227 C228 1.345(16) . ?
C229 C230 1.378(16) . ?
C230 C231 1.384(18) . ?
C231 C232 1.402(15) . ?
C233 C234 1.382(17) . ?
C234 C235 1.413(18) . ?
C235 C236 1.373(18) . ?
Ru C5 2.185(12) . ?
Ru C4 2.189(11) . ?
Ru C2 2.203(12) . ?
Ru C3 2.213(12) . ?
Ru C6 2.228(12) . ?
Ru C1 2.228(11) . ?
Ru Cl 2.404(2) . ?
C1 C6 1.386(17) . ?
C1 C2 1.418(18) . ?
C2 C3 1.400(18) . ?
C3 C4 1.39(2) . ?
C4 C5 1.373(18) . ?
C5 C6 1.406(17) . ?
Na O4 2.445(10) . ?
Na O5 2.482(11) . ?
Na O1 2.540(12) . ?
Na O6 2.563(10) . ?
Na O3 2.636(11) . ?
Na O2 2.719(11) . ?
Na N31 2.731(17) . ?
Na N32 2.743(14) . ?
N31 C307 1.39(2) . ?
N31 C301 1.45(2) . ?
N31 C313 1.47(2) . ?
N32 C312 1.450(16) . ?
N32 C318 1.469(16) . ?
N32 C306 1.476(17) . ?
O1 C303 1.33(2) . ?
O1 C302 1.40(3) . ?
O2 C305 1.403(18) . ?
O2 C304 1.433(15) . ?
O3 C309 1.406(16) . ?
O3 C308 1.434(19) . ?
O4 C310 1.377(15) . ?
O4 C311 1.432(17) . ?
O5 C314 1.424(19) . ?
O5 C315 1.452(17) . ?
O6 C316 1.402(16) . ?
O6 C317 1.430(16) . ?
C301 C302 1.23(3) . ?
C303 C304 1.44(2) . ?
C305 C306 1.55(2) . ?
C307 C308 1.52(2) . ?
C309 C310 1.52(2) . ?
C311 C312 1.49(2) . ?
C313 C314 1.51(2) . ?
C315 C316 1.44(2) . ?
C317 C318 1.500(19) . ?
Cl11 C11S 1.769(7) . ?
Cl12 C12S 1.768(7) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl21 C21S 1.768(7) . ?
Cl22 C22S 1.768(7) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl31 C31S 1.768(7) . ?
Cl32 C32S 1.767(7) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl41 C41S 1.767(7) . ?
Cl42 C42S 1.767(7) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl51 C51S 1.768(7) . ?
Cl52 C52S 1.767(7) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?

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
N13 Sn1 N11 130.2(3) . . ?
N13 Sn1 N12 79.7(3) . . ?
N11 Sn1 N12 80.9(3) . . ?
N13 Sn1 N14 79.5(3) . . ?
N11 Sn1 N14 78.5(3) . . ?
N12 Sn1 N14 129.5(3) . . ?
N13 Sn1 Ru 108.6(2) . . ?
N11 Sn1 Ru 120.6(2) . . ?
N12 Sn1 Ru 121.5(2) . . ?
N14 Sn1 Ru 108.7(2) . . ?
C104 N11 C101 108.9(8) . . ?
C104 N11 Sn1 122.8(6) . . ?
C101 N11 Sn1 123.5(7) . . ?
C109 N12 C106 108.6(9) . . ?
C109 N12 Sn1 125.6(7) . . ?
C106 N12 Sn1 125.2(6) . . ?
C114 N13 C111 108.2(8) . . ?
C114 N13 Sn1 122.9(7) . . ?
C111 N13 Sn1 123.3(6) . . ?
C119 N14 C116 107.4(8) . . ?
C119 N14 Sn1 124.9(6) . . ?
C116 N14 Sn1 123.4(6) . . ?
N15 C101 N11 128.4(10) . . ?
N15 C101 C102 123.6(9) . . ?
N11 C101 C102 107.9(9) . . ?
C121 C102 C103 120.2(10) . . ?
C121 C102 C101 131.2(10) . . ?
C103 C102 C101 108.2(8) . . ?
C124 C103 C102 121.2(9) . . ?
C124 C103 C104 132.9(10) . . ?
C102 C103 C104 105.8(9) . . ?
N16 C104 N11 128.9(9) . . ?
N16 C104 C103 121.6(9) . . ?
N11 C104 C103 109.2(9) . . ?
C104 N16 C106 122.2(9) . . ?
N16 C106 N12 128.2(9) . . ?
N16 C106 C107 123.1(9) . . ?
N12 C106 C107 108.7(9) . . ?
C125 C107 C108 121.9(10) . . ?
C125 C107 C106 131.3(10) . . ?
C108 C107 C106 106.8(9) . . ?
C128 C108 C107 119.3(10) . . ?
C128 C108 C109 133.8(10) . . ?
C107 C108 C109 106.9(9) . . ?
N17 C109 N12 127.7(9) . . ?
N17 C109 C108 123.0(9) . . ?
N12 C109 C108 109.1(9) . . ?
C111 N17 C109 122.8(8) . . ?
N17 C111 N13 127.6(9) . . ?
N17 C111 C112 123.6(9) . . ?
N13 C111 C112 108.6(9) . . ?
C113 C112 C129 121.2(9) . . ?
C113 C112 C111 107.0(9) . . ?
C129 C112 C111 131.8(10) . . ?
C112 C113 C132 121.6(10) . . ?
C112 C113 C114 107.9(9) . . ?
C132 C113 C114 130.5(10) . . ?
N18 C114 N13 129.3(9) . . ?
N18 C114 C113 122.4(10) . . ?
N13 C114 C113 108.3(9) . . ?
C114 N18 C116 122.5(9) . . ?
N18 C116 N14 127.1(9) . . ?
N18 C116 C117 124.2(9) . . ?
N14 C116 C117 108.6(9) . . ?
C133 C117 C118 120.7(10) . . ?
C133 C117 C116 131.9(11) . . ?
C118 C117 C116 107.5(9) . . ?
C136 C118 C117 120.6(10) . . ?
C136 C118 C119 133.0(10) . . ?
C117 C118 C119 106.2(9) . . ?
N15 C119 N14 126.5(9) . . ?
N15 C119 C118 123.2(9) . . ?
N14 C119 C118 110.3(8) . . ?
C101 N15 C119 122.7(8) . . ?
C122 C121 C102 117.9(10) . . ?
C123 C122 C121 120.8(10) . . ?
C124 C123 C122 121.6(10) . . ?
C123 C124 C103 118.2(11) . . ?
C126 C125 C107 117.5(11) . . ?
C125 C126 C127 121.3(11) . . ?
C128 C127 C126 121.4(12) . . ?
C127 C128 C108 118.8(11) . . ?
C112 C129 C130 118.3(10) . . ?
C131 C130 C129 119.8(11) . . ?
C132 C131 C130 123.4(11) . . ?
C131 C132 C113 115.7(11) . . ?
C134 C133 C117 118.4(12) . . ?
C133 C134 C135 120.5(12) . . ?
C136 C135 C134 121.2(11) . . ?
C135 C136 C118 118.4(11) . . ?
N23 Sn2 N21 129.2(3) . . ?
N23 Sn2 N24 79.3(3) . . ?
N21 Sn2 N24 79.1(3) . . ?
N23 Sn2 N22 78.6(3) . . ?
N21 Sn2 N22 78.7(3) . . ?
N24 Sn2 N22 126.8(3) . . ?
N23 Sn2 Ru 105.9(2) . . ?
N21 Sn2 Ru 123.1(2) . . ?
N24 Sn2 Ru 130.0(2) . . ?
N22 Sn2 Ru 102.6(2) . . ?
C204 N21 C201 109.3(8) . . ?
C204 N21 Sn2 123.6(7) . . ?
C201 N21 Sn2 125.0(7) . . ?
C206 N22 C209 110.0(9) . . ?
C206 N22 Sn2 123.3(6) . . ?
C209 N22 Sn2 121.6(7) . . ?
C214 N23 C211 108.7(8) . . ?
C214 N23 Sn2 122.7(6) . . ?
C211 N23 Sn2 120.8(7) . . ?
C216 N24 C219 106.5(9) . . ?
C216 N24 Sn2 126.2(7) . . ?
C219 N24 Sn2 127.2(7) . . ?
N25 C201 N21 128.5(9) . . ?
N25 C201 C202 123.2(10) . . ?
N21 C201 C202 107.8(10) . . ?
C203 C202 C221 120.9(11) . . ?
C203 C202 C201 108.4(10) . . ?
C221 C202 C201 130.6(12) . . ?
C202 C203 C224 121.8(10) . . ?
C202 C203 C204 106.3(10) . . ?
C224 C203 C204 131.9(11) . . ?
N26 C204 N21 130.6(9) . . ?
N26 C204 C203 121.6(10) . . ?
N21 C204 C203 107.8(9) . . ?
C204 N26 C206 120.1(9) . . ?
N26 C206 N22 130.2(10) . . ?
N26 C206 C207 121.3(10) . . ?
N22 C206 C207 108.4(8) . . ?
C225 C207 C208 119.8(9) . . ?
C225 C207 C206 133.4(9) . . ?
C208 C207 C206 106.7(9) . . ?
C228 C208 C207 120.5(10) . . ?
C228 C208 C209 133.2(10) . . ?
C207 C208 C209 106.3(8) . . ?
N27 C209 N22 128.1(10) . . ?
N27 C209 C208 123.4(9) . . ?
N22 C209 C208 108.5(8) . . ?
C211 N27 C209 122.4(9) . . ?
N27 C211 N23 128.0(9) . . ?
N27 C211 C212 124.9(10) . . ?
N23 C211 C212 107.0(10) . . ?
C213 C212 C229 121.2(10) . . ?
C213 C212 C211 109.1(9) . . ?
C229 C212 C211 129.3(11) . . ?
C212 C213 C232 123.0(10) . . ?
C212 C213 C214 106.6(9) . . ?
C232 C213 C214 130.1(11) . . ?
N28 C214 N23 127.7(9) . . ?
N28 C214 C213 123.2(10) . . ?
N23 C214 C213 108.6(9) . . ?
C214 N28 C216 122.1(10) . . ?
N28 C216 N24 127.5(10) . . ?
N28 C216 C217 122.0(10) . . ?
N24 C216 C217 110.4(9) . . ?
C233 C217 C216 132.2(10) . . ?
C233 C217 C218 121.2(11) . . ?
C216 C217 C218 106.5(10) . . ?
C236 C218 C219 133.4(11) . . ?
C236 C218 C217 120.1(12) . . ?
C219 C218 C217 106.4(10) . . ?
N25 C219 N24 127.2(10) . . ?
N25 C219 C218 122.2(10) . . ?
N24 C219 C218 110.1(9) . . ?
C201 N25 C219 123.1(9) . . ?
C222 C221 C202 117.2(12) . . ?
C221 C222 C223 121.4(11) . . ?
C224 C223 C222 121.4(11) . . ?
C223 C224 C203 117.2(12) . . ?
C226 C225 C207 117.0(10) . . ?
C225 C226 C227 123.1(11) . . ?
C228 C227 C226 121.2(11) . . ?
C227 C228 C208 118.3(11) . . ?
C230 C229 C212 115.9(11) . . ?
C229 C230 C231 122.3(11) . . ?
C230 C231 C232 121.6(11) . . ?
C213 C232 C231 116.1(12) . . ?
C234 C233 C217 117.8(12) . . ?
C233 C234 C235 121.1(12) . . ?
C236 C235 C234 121.2(12) . . ?
C235 C236 C218 118.7(12) . . ?
C5 Ru C4 36.6(5) . . ?
C5 Ru C2 79.3(5) . . ?
C4 Ru C2 66.9(5) . . ?
C5 Ru C3 66.1(5) . . ?
C4 Ru C3 36.7(5) . . ?
C2 Ru C3 37.0(5) . . ?
C5 Ru C6 37.1(4) . . ?
C4 Ru C6 65.9(5) . . ?
C2 Ru C6 66.3(5) . . ?
C3 Ru C6 77.3(4) . . ?
C5 Ru C1 66.7(5) . . ?
C4 Ru C1 78.3(4) . . ?
C2 Ru C1 37.3(5) . . ?
C3 Ru C1 66.2(4) . . ?
C6 Ru C1 36.2(5) . . ?
C5 Ru Cl 160.9(3) . . ?
C4 Ru Cl 149.7(4) . . ?
C2 Ru Cl 90.1(3) . . ?
C3 Ru Cl 113.6(4) . . ?
C6 Ru Cl 123.9(3) . . ?
C1 Ru Cl 95.3(3) . . ?
C5 Ru Sn1 118.6(3) . . ?
C4 Ru Sn1 92.0(3) . . ?
C2 Ru Sn1 115.8(4) . . ?
C3 Ru Sn1 91.0(3) . . ?
C6 Ru Sn1 155.7(3) . . ?
C1 Ru Sn1 153.0(4) . . ?
Cl Ru Sn1 80.24(6) . . ?
C5 Ru Sn2 95.0(4) . . ?
C4 Ru Sn2 125.1(4) . . ?
C2 Ru Sn2 146.2(4) . . ?
C3 Ru Sn2 160.9(4) . . ?
C6 Ru Sn2 89.0(3) . . ?
C1 Ru Sn2 109.8(3) . . ?
Cl Ru Sn2 85.04(6) . . ?
Sn1 Ru Sn2 96.38(3) . . ?
C6 C1 C2 119.5(10) . . ?
C6 C1 Ru 71.9(7) . . ?
C2 C1 Ru 70.4(6) . . ?
C3 C2 C1 118.8(12) . . ?
C3 C2 Ru 71.9(7) . . ?
C1 C2 Ru 72.3(7) . . ?
C4 C3 C2 120.6(11) . . ?
C4 C3 Ru 70.7(7) . . ?
C2 C3 Ru 71.1(7) . . ?
C5 C4 C3 120.7(10) . . ?
C5 C4 Ru 71.5(7) . . ?
C3 C4 Ru 72.6(7) . . ?
C4 C5 C6 119.6(11) . . ?
C4 C5 Ru 71.9(7) . . ?
C6 C5 Ru 73.1(7) . . ?
C1 C6 C5 120.6(11) . . ?
C1 C6 Ru 71.9(7) . . ?
C5 C6 Ru 69.8(7) . . ?
O4 Na O5 137.0(4) . . ?
O4 Na O1 85.9(4) . . ?
O5 Na O1 115.3(4) . . ?
O4 Na O6 110.3(3) . . ?
O5 Na O6 64.0(3) . . ?
O1 Na O6 157.0(5) . . ?
O4 Na O3 65.0(3) . . ?
O5 Na O3 72.0(4) . . ?
O1 Na O3 115.5(4) . . ?
O6 Na O3 86.7(3) . . ?
O4 Na O2 111.7(4) . . ?
O5 Na O2 111.2(4) . . ?
O1 Na O2 61.9(4) . . ?
O6 Na O2 96.2(3) . . ?
O3 Na O2 176.3(3) . . ?
O4 Na N31 98.9(4) . . ?
O5 Na N31 63.0(4) . . ?
O1 Na N31 65.1(5) . . ?
O6 Na N31 125.2(4) . . ?
O3 Na N31 64.7(4) . . ?
O2 Na N31 115.0(4) . . ?
O4 Na N32 69.7(4) . . ?
O5 Na N32 129.6(4) . . ?
O1 Na N32 106.8(4) . . ?
O6 Na N32 66.4(3) . . ?
O3 Na N32 113.5(4) . . ?
O2 Na N32 65.9(3) . . ?
N31 Na N32 167.0(4) . . ?
C307 N31 C301 112.4(17) . . ?
C307 N31 C313 112.6(16) . . ?
C301 N31 C313 105.4(17) . . ?
C307 N31 Na 113.9(12) . . ?
C301 N31 Na 110.3(13) . . ?
C313 N31 Na 101.4(11) . . ?
C312 N32 C318 111.7(11) . . ?
C312 N32 C306 110.8(10) . . ?
C318 N32 C306 109.2(12) . . ?
C312 N32 Na 105.3(9) . . ?
C318 N32 Na 109.4(8) . . ?
C306 N32 Na 110.4(8) . . ?
C303 O1 C302 119.5(19) . . ?
C303 O1 Na 118.9(10) . . ?
C302 O1 Na 109.6(14) . . ?
C305 O2 C304 112.1(11) . . ?
C305 O2 Na 113.8(8) . . ?
C304 O2 Na 111.9(9) . . ?
C309 O3 C308 113.1(12) . . ?
C309 O3 Na 112.1(8) . . ?
C308 O3 Na 113.5(9) . . ?
C310 O4 C311 111.6(11) . . ?
C310 O4 Na 114.9(8) . . ?
C311 O4 Na 110.0(9) . . ?
C314 O5 C315 115.7(12) . . ?
C314 O5 Na 124.9(10) . . ?
C315 O5 Na 119.3(9) . . ?
C316 O6 C317 114.5(10) . . ?
C316 O6 Na 108.4(8) . . ?
C317 O6 Na 108.9(7) . . ?
C302 C301 N31 116(2) . . ?
C301 C302 O1 130(3) . . ?
O1 C303 C304 111.5(14) . . ?
O2 C304 C303 108.1(12) . . ?
O2 C305 C306 112.0(13) . . ?
N32 C306 C305 113.3(11) . . ?
N31 C307 C308 116.3(16) . . ?
O3 C308 C307 111.0(14) . . ?
O3 C309 C310 107.2(12) . . ?
O4 C310 C309 107.9(12) . . ?
O4 C311 C312 114.4(12) . . ?
N32 C312 C311 112.3(12) . . ?
N31 C313 C314 113.7(15) . . ?
O5 C314 C313 107.4(15) . . ?
C316 C315 O5 109.0(12) . . ?
O6 C316 C315 109.9(11) . . ?
O6 C317 C318 110.5(11) . . ?
N32 C318 C317 110.1(12) . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl11 119.80(6) . . ?
C16S C11S Cl11 119.71(6) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl12 119.91(5) . . ?
C13S C12S Cl12 119.84(5) . . ?
C14S C13S C12S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl21 119.95(19) . . ?
C26S C21S Cl21 119.61(19) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl22 120.0(2) . . ?
C23S C22S Cl22 119.7(2) . . ?
C24S C23S C22S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl31 120.0(2) . . ?
C36S C31S Cl31 119.6(2) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl32 119.87(16) . . ?
C31S C32S Cl32 120.13(16) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 120.24(16) . . ?
C46S C41S Cl41 119.72(16) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl42 120.13(18) . . ?
C43S C42S Cl42 119.71(17) . . ?
C42S C43S C44S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C44S C45S C46S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl51 120.0(2) . . ?
C56S C51S Cl51 119.6(2) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl52 120.0(2) . . ?
C53S C52S Cl52 119.76(19) . . ?
C54S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?

_refine_diff_density_max         1.639
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.191

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_PMCpIrI2SnPcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264213'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N8 Sn, C10 H15 I2 Ir, C6 H4 Cl2'
_chemical_formula_sum            'C48 H35 Cl2 I2 Ir N8 Sn'
_chemical_formula_weight         1359.43

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.8478(2)
_cell_length_b                   12.65290(10)
_cell_length_c                   23.7022(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2240(10)
_cell_angle_gamma                90
_cell_volume                     4451.86(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    37340
_cell_measurement_theta_min      3.4840
_cell_measurement_theta_max      30.0830

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.100
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_T_min  0.73471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            60271
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10902
_reflns_number_gt                10561
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0178P)²+15.0806P]
 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         10902
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_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
Sn Sn 0.97512(2) 0.42039(2) 0.13745(2) 0.01166(4) Uani 1 1 d . . . . .
N1 N 0.96987(17) 0.5361(2) 0.06819(10) 0.0145(5) Uani 1 1 d . . . . .
N2 N 1.11652(16) 0.4662(2) 0.13107(11) 0.0144(5) Uani 1 1 d . . . . .
N3 N 1.03988(16) 0.26584(19) 0.13652(10) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.89114(16) 0.3372(2) 0.07481(10) 0.0141(5) Uani 1 1 d . . . . .
N5 N 0.82929(17) 0.4856(2) 0.02157(11) 0.0167(5) Uani 1 1 d . . . . .
N6 N 1.09536(17) 0.6469(2) 0.09928(11) 0.0161(5) Uani 1 1 d . . . . .
N7 N 1.19262(17) 0.3105(2) 0.16774(11) 0.0157(5) Uani 1 1 d . . . . .
N8 N 0.91700(16) 0.1548(2) 0.10230(11) 0.0152(5) Uani 1 1 d . . . . .
C101 C 0.8948(2) 0.5528(2) 0.03407(12) 0.0154(6) Uani 1 1 d . . . . .
C102 C 0.8946(2) 0.6613(2) 0.01441(12) 0.0165(6) Uani 1 1 d . . . . .
C103 C 0.9720(2) 0.7094(2) 0.03752(12) 0.0161(6) Uani 1 1 d . . . . .
C104 C 1.0185(2) 0.6289(2) 0.07098(12) 0.0154(5) Uani 1 1 d . . . . .
C105 C 1.1415(2) 0.5707(2) 0.12528(12) 0.0158(6) Uani 1 1 d . . . . .
C106 C 1.2314(2) 0.5853(2) 0.14992(13) 0.0172(6) Uani 1 1 d . . . . .
C107 C 1.2609(2) 0.4855(2) 0.16722(13) 0.0165(6) Uani 1 1 d . . . . .
C108 C 1.18709(19) 0.4127(2) 0.15603(12) 0.0151(5) Uani 1 1 d . . . . .
C109 C 1.12570(19) 0.2441(2) 0.15702(12) 0.0149(5) Uani 1 1 d . . . . .
C110 C 1.1360(2) 0.1304(2) 0.16301(12) 0.0167(6) Uani 1 1 d . . . . .
C111 C 1.0538(2) 0.0853(2) 0.14603(12) 0.0163(6) Uani 1 1 d . . . . .
C112 C 0.9960(2) 0.1710(2) 0.12791(12) 0.0154(6) Uani 1 1 d . . . . .
C113 C 0.87124(19) 0.2312(2) 0.07647(12) 0.0150(5) Uani 1 1 d . . . . .
C114 C 0.7924(2) 0.2107(2) 0.04067(12) 0.0168(6) Uani 1 1 d . . . . .
C115 C 0.7652(2) 0.3082(2) 0.01852(12) 0.0171(6) Uani 1 1 d . . . . .
C116 C 0.82949(19) 0.3859(2) 0.03899(12) 0.0155(6) Uani 1 1 d . . . . .
C117 C 0.8309(2) 0.7189(3) -0.01663(13) 0.0197(6) Uani 1 1 d . . . . .
H117 H 0.7790 0.6860 -0.0329 0.024 Uiso 1 1 calc R U . . .
C118 C 0.8463(2) 0.8265(3) -0.02285(13) 0.0220(6) Uani 1 1 d . . . . .
H118 H 0.8030 0.8687 -0.0425 0.026 Uiso 1 1 calc R U . . .
C119 C 0.9244(2) 0.8739(3) -0.00067(14) 0.0228(7) Uani 1 1 d . . . . .
H119 H 0.9334 0.9475 -0.0062 0.027 Uiso 1 1 calc R U . . .
C120 C 0.9890(2) 0.8166(2) 0.02912(13) 0.0187(6) Uani 1 1 d . . . . .
H120 H 1.0427 0.8489 0.0432 0.022 Uiso 1 1 calc R U . . .
C121 C 1.2862(2) 0.6740(3) 0.15672(14) 0.0224(6) Uani 1 1 d . . . . .
H121 H 1.2663 0.7421 0.1451 0.027 Uiso 1 1 calc R U . . .
C122 C 1.3709(2) 0.6589(3) 0.18100(15) 0.0247(7) Uani 1 1 d . . . . .
H122 H 1.4093 0.7181 0.1869 0.030 Uiso 1 1 calc R U . . .
C123 C 1.4012(2) 0.5581(3) 0.19703(15) 0.0239(7) Uani 1 1 d . . . . .
H123 H 1.4601 0.5502 0.2128 0.029 Uiso 1 1 calc R U . . .
C124 C 1.3468(2) 0.4698(3) 0.19037(14) 0.0209(6) Uani 1 1 d . . . . .
H124 H 1.3673 0.4014 0.2012 0.025 Uiso 1 1 calc R U . . .
C125 C 1.2102(2) 0.0682(3) 0.17835(14) 0.0207(6) Uani 1 1 d . . . . .
H125 H 1.2661 0.0988 0.1896 0.025 Uiso 1 1 calc R U . . .
C126 C 1.1981(2) -0.0406(3) 0.17633(15) 0.0240(7) Uani 1 1 d . . . . .
H126 H 1.2473 -0.0854 0.1862 0.029 Uiso 1 1 calc R U . . .
C127 C 1.1157(2) -0.0860(3) 0.16015(15) 0.0239(7) Uani 1 1 d . . . . .
H127 H 1.1099 -0.1608 0.1598 0.029 Uiso 1 1 calc R U . . .
C128 C 1.0421(2) -0.0239(2) 0.14463(14) 0.0195(6) Uani 1 1 d . . . . .
H128 H 0.9861 -0.0547 0.1335 0.023 Uiso 1 1 calc R U . . .
C129 C 0.7492(2) 0.1171(3) 0.02483(14) 0.0219(6) Uani 1 1 d . . . . .
H129 H 0.7686 0.0505 0.0389 0.026 Uiso 1 1 calc R U . . .
C130 C 0.6764(2) 0.1259(3) -0.01246(15) 0.0269(7) Uani 1 1 d . . . . .
H130 H 0.6454 0.0638 -0.0242 0.032 Uiso 1 1 calc R U . . .
C131 C 0.6475(2) 0.2239(3) -0.03324(15) 0.0282(8) Uani 1 1 d . . . . .
H131 H 0.5964 0.2269 -0.0580 0.034 Uiso 1 1 calc R U . . .
C132 C 0.6914(2) 0.3168(3) -0.01858(14) 0.0235(7) Uani 1 1 d . . . . .
H132 H 0.6722 0.3832 -0.0331 0.028 Uiso 1 1 calc R U . . .
Ir Ir 0.89707(2) 0.47603(2) 0.22862(2) 0.01214(3) Uani 1 1 d . . . . .
I1 I 0.86002(2) 0.26835(2) 0.24100(2) 0.02328(5) Uani 1 1 d . . . . .
I2 I 1.05860(2) 0.45784(2) 0.28084(2) 0.02391(5) Uani 1 1 d . . . . .
C201 C 0.8517(2) 0.5945(3) 0.29222(13) 0.0213(6) Uani 1 1 d . . . . .
C202 C 0.7801(2) 0.5252(3) 0.27985(14) 0.0199(6) Uani 1 1 d . . . . .
C203 C 0.7590(2) 0.5312(2) 0.21984(13) 0.0182(6) Uani 1 1 d . . . . .
C204 C 0.8175(2) 0.6094(2) 0.19650(13) 0.0169(6) Uani 1 1 d . . . . .
C205 C 0.8790(2) 0.6444(2) 0.24032(13) 0.0188(6) Uani 1 1 d . . . . .
C206 C 0.8908(3) 0.6190(3) 0.34932(15) 0.0340(8) Uani 1 1 d . . . . .
H20A H 0.9400 0.6700 0.3457 0.051 Uiso 1 1 calc R U . . .
H20B H 0.9140 0.5540 0.3667 0.051 Uiso 1 1 calc R U . . .
H20C H 0.8440 0.6492 0.3730 0.051 Uiso 1 1 calc R U . . .
C207 C 0.7276(2) 0.4634(3) 0.32175(16) 0.0293(8) Uani 1 1 d . . . . .
H20D H 0.6815 0.4213 0.3019 0.044 Uiso 0.5 1 calc R U P . .
H20E H 0.6986 0.5121 0.3479 0.044 Uiso 0.5 1 calc R U P . .
H20F H 0.7684 0.4163 0.3429 0.044 Uiso 0.5 1 calc R U P . .
H20G H 0.7509 0.4785 0.3599 0.044 Uiso 0.5 1 calc R U P . .
H20H H 0.7337 0.3877 0.3139 0.044 Uiso 0.5 1 calc R U P . .
H20I H 0.6640 0.4835 0.3189 0.044 Uiso 0.5 1 calc R U P . .
C208 C 0.6827(2) 0.4762(3) 0.19006(17) 0.0294(8) Uani 1 1 d . . . . .
H20J H 0.6543 0.4267 0.2160 0.044 Uiso 0.5 1 calc R U P . .
H20K H 0.7055 0.4373 0.1576 0.044 Uiso 0.5 1 calc R U P . .
H20L H 0.6383 0.5285 0.1770 0.044 Uiso 0.5 1 calc R U P . .
H20M H 0.6778 0.5016 0.1511 0.044 Uiso 0.5 1 calc R U P . .
H20N H 0.6265 0.4910 0.2095 0.044 Uiso 0.5 1 calc R U P . .
H20O H 0.6938 0.3998 0.1901 0.044 Uiso 0.5 1 calc R U P . .
C209 C 0.8071(2) 0.6586(3) 0.13979(14) 0.0232(7) Uani 1 1 d . . . . .
H20P H 0.7845 0.6058 0.1128 0.035 Uiso 1 1 calc R U . . .
H20Q H 0.8656 0.6850 0.1276 0.035 Uiso 1 1 calc R U . . .
H20R H 0.7643 0.7174 0.1416 0.035 Uiso 1 1 calc R U . . .
C210 C 0.9493(2) 0.7282(3) 0.23515(17) 0.0293(8) Uani 1 1 d . . . . .
H21A H 0.9817 0.7363 0.2713 0.044 Uiso 0.5 1 calc R U P . .
H21B H 0.9205 0.7953 0.2247 0.044 Uiso 0.5 1 calc R U P . .
H21C H 0.9918 0.7079 0.2060 0.044 Uiso 0.5 1 calc R U P . .
H21D H 0.9477 0.7567 0.1967 0.044 Uiso 0.5 1 calc R U P . .
H21E H 1.0088 0.6977 0.2433 0.044 Uiso 0.5 1 calc R U P . .
H21F H 0.9376 0.7851 0.2620 0.044 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.39957(8) 0.14410(9) 0.07013(4) 0.0448(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41464(9) 0.39212(10) 0.06348(5) 0.0502(3) Uani 1 1 d . . . . .
C1S C 0.4103(2) 0.2078(3) 0.00577(15) 0.0287(8) Uani 1 1 d . . . . .
C2S C 0.4169(2) 0.3163(3) 0.00291(16) 0.0313(8) Uani 1 1 d . . . . .
C3S C 0.4241(3) 0.3663(3) -0.04881(18) 0.0358(9) Uani 1 1 d . . . . .
H3S H 0.4281 0.4411 -0.0508 0.043 Uiso 1 1 calc R U . . .
C4S C 0.4255(2) 0.3055(3) -0.09781(16) 0.0332(8) Uani 1 1 d . . . . .
H4S H 0.4305 0.3391 -0.1335 0.040 Uiso 1 1 calc R U . . .
C5S C 0.4197(2) 0.1967(3) -0.09485(16) 0.0317(8) Uani 1 1 d . . . . .
H5S H 0.4213 0.1558 -0.1284 0.038 Uiso 1 1 calc R U . . .
C6S C 0.4116(3) 0.1474(3) -0.04332(16) 0.0312(8) Uani 1 1 d . . . . .
H6S H 0.4068 0.0726 -0.0413 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn N3 2.179(2) . ?
Sn N2 2.186(2) . ?
Sn N4 2.188(2) . ?
Sn N1 2.199(2) . ?
Sn Ir 2.5721(2) . ?
N1 C104 1.379(4) . ?
N1 C101 1.380(4) . ?
N2 C108 1.371(4) . ?
N2 C105 1.380(4) . ?
N3 C112 1.378(4) . ?
N3 C109 1.382(4) . ?
N4 C113 1.373(4) . ?
N4 C116 1.381(4) . ?
N5 C101 1.321(4) . ?
N5 C116 1.327(4) . ?
N6 C105 1.327(4) . ?
N6 C104 1.331(4) . ?
N7 C109 1.322(4) . ?
N7 C108 1.324(4) . ?
N8 C113 1.324(4) . ?
N8 C112 1.325(4) . ?
C101 C102 1.450(4) . ?
C102 C117 1.392(4) . ?
C102 C103 1.401(4) . ?
C103 C120 1.394(4) . ?
C103 C104 1.456(4) . ?
C105 C106 1.458(4) . ?
C106 C121 1.394(4) . ?
C106 C107 1.395(4) . ?
C107 C124 1.392(4) . ?
C107 C108 1.452(4) . ?
C109 C110 1.453(4) . ?
C110 C125 1.395(4) . ?
C110 C111 1.398(4) . ?
C111 C128 1.393(4) . ?
C111 C112 1.442(4) . ?
C113 C114 1.454(4) . ?
C114 C129 1.395(4) . ?
C114 C115 1.398(4) . ?
C115 C132 1.394(4) . ?
C115 C116 1.447(4) . ?
C117 C118 1.389(5) . ?
C118 C119 1.398(5) . ?
C119 C120 1.384(5) . ?
C121 C122 1.385(5) . ?
C122 C123 1.402(5) . ?
C123 C124 1.385(5) . ?
C125 C126 1.389(5) . ?
C126 C127 1.399(5) . ?
C127 C128 1.389(4) . ?
C129 C130 1.385(5) . ?
C130 C131 1.399(5) . ?
C131 C132 1.384(5) . ?
Ir C205 2.166(3) . ?
Ir C203 2.171(3) . ?
Ir C204 2.187(3) . ?
Ir C202 2.229(3) . ?
Ir C201 2.240(3) . ?
Ir I2 2.6852(2) . ?
Ir I1 2.7020(2) . ?
C201 C202 1.405(5) . ?
C201 C205 1.449(4) . ?
C201 C206 1.494(5) . ?
C202 C203 1.452(4) . ?
C202 C207 1.495(4) . ?
C203 C204 1.436(4) . ?
C203 C208 1.494(5) . ?
C204 C205 1.438(4) . ?
C204 C209 1.486(4) . ?
C205 C210 1.495(5) . ?
Cl1 C1S 1.736(4) . ?
Cl2 C2S 1.727(4) . ?
C1S C2S 1.379(6) . ?
C1S C6S 1.392(5) . ?
C2S C3S 1.385(6) . ?
C3S C4S 1.393(6) . ?
C4S C5S 1.381(6) . ?
C5S C6S 1.380(5) . ?

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
N3 Sn N2 79.20(9) . . ?
N3 Sn N4 78.84(9) . . ?
N2 Sn N4 127.93(9) . . ?
N3 Sn N1 126.74(9) . . ?
N2 Sn N1 77.92(9) . . ?
N4 Sn N1 78.66(9) . . ?
N3 Sn Ir 117.45(7) . . ?
N2 Sn Ir 115.86(7) . . ?
N4 Sn Ir 116.19(6) . . ?
N1 Sn Ir 115.82(6) . . ?
C104 N1 C101 108.2(2) . . ?
C104 N1 Sn 121.4(2) . . ?
C101 N1 Sn 123.70(19) . . ?
C108 N2 C105 108.2(2) . . ?
C108 N2 Sn 124.42(19) . . ?
C105 N2 Sn 121.38(19) . . ?
C112 N3 C109 107.9(2) . . ?
C112 N3 Sn 125.13(19) . . ?
C109 N3 Sn 125.39(19) . . ?
C113 N4 C116 108.3(2) . . ?
C113 N4 Sn 124.8(2) . . ?
C116 N4 Sn 124.2(2) . . ?
C101 N5 C116 123.1(3) . . ?
C105 N6 C104 122.5(3) . . ?
C109 N7 C108 122.5(3) . . ?
C113 N8 C112 122.7(3) . . ?
N5 C101 N1 127.9(3) . . ?
N5 C101 C102 122.8(3) . . ?
N1 C101 C102 109.2(3) . . ?
C117 C102 C103 121.4(3) . . ?
C117 C102 C101 131.4(3) . . ?
C103 C102 C101 106.9(3) . . ?
C120 C103 C102 121.1(3) . . ?
C120 C103 C104 132.3(3) . . ?
C102 C103 C104 106.5(3) . . ?
N6 C104 N1 127.7(3) . . ?
N6 C104 C103 123.1(3) . . ?
N1 C104 C103 109.2(3) . . ?
N6 C105 N2 127.3(3) . . ?
N6 C105 C106 123.6(3) . . ?
N2 C105 C106 109.1(3) . . ?
C121 C106 C107 121.1(3) . . ?
C121 C106 C105 132.5(3) . . ?
C107 C106 C105 106.4(3) . . ?
C124 C107 C106 121.6(3) . . ?
C124 C107 C108 131.5(3) . . ?
C106 C107 C108 106.9(3) . . ?
N7 C108 N2 128.0(3) . . ?
N7 C108 C107 122.6(3) . . ?
N2 C108 C107 109.4(3) . . ?
N7 C109 N3 128.6(3) . . ?
N7 C109 C110 122.3(3) . . ?
N3 C109 C110 109.0(3) . . ?
C125 C110 C111 121.7(3) . . ?
C125 C110 C109 131.6(3) . . ?
C111 C110 C109 106.6(3) . . ?
C128 C111 C110 121.3(3) . . ?
C128 C111 C112 131.7(3) . . ?
C110 C111 C112 106.8(3) . . ?
N8 C112 N3 127.8(3) . . ?
N8 C112 C111 122.4(3) . . ?
N3 C112 C111 109.5(3) . . ?
N8 C113 N4 128.1(3) . . ?
N8 C113 C114 122.5(3) . . ?
N4 C113 C114 109.2(3) . . ?
C129 C114 C115 121.4(3) . . ?
C129 C114 C113 132.0(3) . . ?
C115 C114 C113 106.5(3) . . ?
C132 C115 C114 121.5(3) . . ?
C132 C115 C116 131.5(3) . . ?
C114 C115 C116 106.9(3) . . ?
N5 C116 N4 127.8(3) . . ?
N5 C116 C115 123.0(3) . . ?
N4 C116 C115 109.1(3) . . ?
C118 C117 C102 117.2(3) . . ?
C117 C118 C119 121.2(3) . . ?
C120 C119 C118 121.8(3) . . ?
C119 C120 C103 117.2(3) . . ?
C122 C121 C106 117.4(3) . . ?
C121 C122 C123 121.4(3) . . ?
C124 C123 C122 121.4(3) . . ?
C123 C124 C107 117.1(3) . . ?
C126 C125 C110 116.7(3) . . ?
C125 C126 C127 121.9(3) . . ?
C128 C127 C126 121.3(3) . . ?
C127 C128 C111 117.2(3) . . ?
C130 C129 C114 116.8(3) . . ?
C129 C130 C131 121.7(3) . . ?
C132 C131 C130 121.6(3) . . ?
C131 C132 C115 116.9(3) . . ?
C205 Ir C203 64.96(12) . . ?
C205 Ir C204 38.56(12) . . ?
C203 Ir C204 38.47(11) . . ?
C205 Ir C202 63.63(12) . . ?
C203 Ir C202 38.50(12) . . ?
C204 Ir C202 63.46(11) . . ?
C205 Ir C201 38.35(12) . . ?
C203 Ir C201 63.42(12) . . ?
C204 Ir C201 63.26(12) . . ?
C202 Ir C201 36.64(12) . . ?
C205 Ir Sn 115.85(8) . . ?
C203 Ir Sn 116.67(8) . . ?
C204 Ir Sn 99.69(8) . . ?
C202 Ir Sn 154.74(9) . . ?
C201 Ir Sn 153.65(9) . . ?
C205 Ir I2 97.89(9) . . ?
C203 Ir I2 154.68(9) . . ?
C204 Ir I2 134.18(8) . . ?
C202 Ir I2 118.14(9) . . ?
C201 Ir I2 91.47(9) . . ?
Sn Ir I2 87.121(7) . . ?
C205 Ir I1 156.44(8) . . ?
C203 Ir I1 97.41(8) . . ?
C204 Ir I1 132.72(8) . . ?
C202 Ir I1 92.82(9) . . ?
C201 Ir I1 120.86(9) . . ?
Sn Ir I1 85.495(7) . . ?
I2 Ir I1 92.782(8) . . ?
C202 C201 C205 108.6(3) . . ?
C202 C201 C206 126.6(3) . . ?
C205 C201 C206 124.6(3) . . ?
C202 C201 Ir 71.28(18) . . ?
C205 C201 Ir 68.08(17) . . ?
C206 C201 Ir 129.2(2) . . ?
C201 C202 C203 108.5(3) . . ?
C201 C202 C207 126.2(3) . . ?
C203 C202 C207 125.0(3) . . ?
C201 C202 Ir 72.08(17) . . ?
C203 C202 Ir 68.57(16) . . ?
C207 C202 Ir 129.7(2) . . ?
C204 C203 C202 107.1(3) . . ?
C204 C203 C208 126.7(3) . . ?
C202 C203 C208 125.7(3) . . ?
C204 C203 Ir 71.39(17) . . ?
C202 C203 Ir 72.93(17) . . ?
C208 C203 Ir 126.9(2) . . ?
C203 C204 C205 108.3(3) . . ?
C203 C204 C209 125.8(3) . . ?
C205 C204 C209 125.2(3) . . ?
C203 C204 Ir 70.14(17) . . ?
C205 C204 Ir 69.91(17) . . ?
C209 C204 Ir 133.1(2) . . ?
C204 C205 C201 107.1(3) . . ?
C204 C205 C210 126.4(3) . . ?
C201 C205 C210 126.0(3) . . ?
C204 C205 Ir 71.52(17) . . ?
C201 C205 Ir 73.58(18) . . ?
C210 C205 Ir 126.7(2) . . ?
C2S C1S C6S 120.2(3) . . ?
C2S C1S Cl1 120.9(3) . . ?
C6S C1S Cl1 118.9(3) . . ?
C1S C2S C3S 120.3(4) . . ?
C1S C2S Cl2 120.6(3) . . ?
C3S C2S Cl2 119.1(3) . . ?
C2S C3S C4S 119.3(4) . . ?
C5S C4S C3S 120.4(4) . . ?
C6S C5S C4S 120.2(4) . . ?
C5S C6S C1S 119.6(4) . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_PMCpIrCl2SnPc
_database_code_depnum_ccdc_archive 'CCDC 2264337'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-21 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_PMCpIrCl2SnPc       
;
PROBLEM: Check Calcd Positive Resid. Density on      Ir21       2.87 eA-3
RESPONSE: High electron density peaks in heavy atoms may be caused by Fourier series truncation.
;
_vrf_PLAT973_PMCpIrCl2SnPc_2     
;
PROBLEM: Check Calcd Positive Resid. Density on      Sn11       1.59 eA-3
RESPONSE: High electron density peaks in heavy atoms may be caused by Fourier series truncation.
;
_audit_creation_method           
;
FinalCif V119 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-14
_chemical_oxdiff_formula         'C66 H34 Ir Cl2 Sn O6'
_diffrn_orient_matrix_UB_11      -0.0271532000
_diffrn_orient_matrix_UB_12      0.0455054000
_diffrn_orient_matrix_UB_13      -0.0169289000
_diffrn_orient_matrix_UB_21      0.0420714000
_diffrn_orient_matrix_UB_22      0.0393999000
_diffrn_orient_matrix_UB_23      0.0116803000
_diffrn_orient_matrix_UB_31      0.0272713000
_diffrn_orient_matrix_UB_32      -0.0152636000
_diffrn_orient_matrix_UB_33      -0.0204010000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim
C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim
C129 \\sim C130 \\sim C131 \\sim C132 \\sim C201 \\sim C202 \\sim C203 \\sim
C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209 \\sim C210: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130)
3.b Idealised Me refined as rotating group:
 C206(H20A,H20B,H20C), C207(H20D,H20E,H20F), C208(H20G,H20H,H20I), C209(H20J,
 H20K,H20L), C210(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.090
_oxdiff_exptl_absorpt_empirical_full_min 0.954
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C42 H31 Cl2 Ir N8 Sn'
_chemical_formula_moiety         'C42 H31 Cl2 Ir N8 Sn'
_chemical_formula_weight         1029.54
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_vrf_PLAT973_exp_2321_int2       
;
PROBLEM: Check Calcd Positive Resid. Density on      Ir21       2.87 eA-3  
RESPONSE: High electron density peaks in heavy atoms may be caused by Fourier
series truncation.
;
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   12.8043(8)
_cell_length_b                   11.4261(7)
_cell_length_c                   25.2186(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.808(6)
_cell_angle_gamma                90
_cell_volume                     3582.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(8)
_cell_measurement_reflns_used    4043
_cell_measurement_theta_min      1.6380
_cell_measurement_theta_max      25.9550
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.845
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(8)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 103.50   0.75  100.00    --   16.58  19.00  60.00  110
  2  ω    -10.00  16.25   0.75  100.00    --   16.58  19.00  60.00   35
  3  ω    -39.00 -12.00   0.75  100.00    --  -16.73 -60.00  35.71   36
  4  ω    -52.00 -25.00   0.75  100.00    --  -16.73  57.00 -60.00   36
  5  ω    -79.00  -1.00   0.75  100.00    --  -16.73 -60.00 121.68  104
;
_diffrn_reflns_number            18772
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_theta_min         1.638
_diffrn_reflns_theta_max         29.021
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             8183
_reflns_number_gt                5240
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+7.6738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8183
_refine_ls_number_parameters     492
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ir Ir -1.4442 7.9887 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0207
0 1 -2 0.0171
2 -1 -2 0.0627
-2 1 2 0.1009
0 0 -1 0.0244
0 0 1 0.0162
0 -1 -1 0.0250
0 1 1 0.0132

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -1.0002 2.0001 -0.0794 -0.0160 -0.0255
0.0001 1.0002 -2.0001 0.0794 0.0160 0.0255
1.9992 -0.9996 -1.9982 -0.0659 0.0214 0.1105
-1.9992 0.9996 1.9982 0.0659 -0.0214 -0.1105
0.0000 0.0001 -1.0000 0.0169 -0.0117 0.0204
-0.0000 -0.0001 1.0000 -0.0169 0.0117 -0.0204
-0.0001 -0.9999 -0.9999 -0.0286 -0.0511 0.0357
0.0001 0.9999 0.9999 0.0286 0.0511 -0.0357

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
Ir21 Ir 0.77570(3) 0.88474(4) 0.62612(2) 0.02111(13) Uani 1 1 d . . . . .
Sn11 Sn 0.68672(5) 0.68263(6) 0.61735(3) 0.01808(18) Uani 1 1 d . . . . .
Cl21 Cl 0.9158(2) 0.7873(2) 0.69125(12) 0.0328(7) Uani 1 1 d . . . . .
Cl22 Cl 0.8590(2) 0.8185(2) 0.55482(12) 0.0325(7) Uani 1 1 d . . . . .
N101 N 0.7950(7) 0.5396(7) 0.6111(3) 0.021(2) Uani 1 1 d . . . . .
N102 N 0.7776(7) 0.5347(7) 0.5142(3) 0.021(2) Uani 1 1 d . . . . .
N103 N 0.6173(6) 0.6194(7) 0.5344(3) 0.0179(19) Uani 1 1 d . . . . .
N104 N 0.4322(6) 0.6821(7) 0.5211(4) 0.022(2) Uani 1 1 d . . . . .
N105 N 0.5140(6) 0.6695(7) 0.6178(3) 0.0173(19) Uani 1 1 d . . . . .
N106 N 0.5331(6) 0.6667(7) 0.7166(3) 0.019(2) Uani 1 1 d . . . . .
N107 N 0.6956(7) 0.5960(7) 0.6946(3) 0.020(2) Uani 1 1 d . . . . .
N108 N 0.8670(6) 0.4951(7) 0.7067(4) 0.025(2) Uani 1 1 d . . . . .
C101 C 0.8691(8) 0.4919(8) 0.6562(4) 0.0175(10) Uani 1 1 d . U . . .
C102 C 0.9527(8) 0.4345(8) 0.6352(4) 0.0179(9) Uani 1 1 d . U . . .
C103 C 1.0427(8) 0.3719(8) 0.6622(4) 0.0181(9) Uani 1 1 d . U . . .
H103 H 1.059118 0.362603 0.700774 0.022 Uiso 1 1 calc R U . . .
C104 C 1.1068(8) 0.3243(8) 0.6320(4) 0.0181(9) Uani 1 1 d . U . . .
H104 H 1.170076 0.283518 0.649747 0.022 Uiso 1 1 calc R U . . .
C105 C 1.0811(8) 0.3345(8) 0.5754(4) 0.0182(9) Uani 1 1 d . U . . .
H105 H 1.126256 0.298844 0.555124 0.022 Uiso 1 1 calc R U . . .
C106 C 0.9905(7) 0.3957(8) 0.5479(4) 0.0182(9) Uani 1 1 d . U . . .
H106 H 0.972691 0.402909 0.509302 0.022 Uiso 1 1 calc R U . . .
C107 C 0.9277(8) 0.4456(8) 0.5792(4) 0.0180(9) Uani 1 1 d . U . . .
C108 C 0.8266(8) 0.5118(8) 0.5630(4) 0.0180(10) Uani 1 1 d . U . . .
C109 C 0.6798(9) 0.5825(9) 0.4988(4) 0.0221(11) Uani 1 1 d . U . . .
C110 C 0.6167(8) 0.6003(9) 0.4435(4) 0.0223(10) Uani 1 1 d . U . . .
C111 C 0.6407(9) 0.5785(8) 0.3935(4) 0.0225(10) Uani 1 1 d . U . . .
H111 H 0.708850 0.548243 0.391660 0.027 Uiso 1 1 calc R U . . .
C112 C 0.5629(8) 0.6020(8) 0.3469(4) 0.0228(10) Uani 1 1 d . U . . .
H112 H 0.578385 0.589737 0.312355 0.027 Uiso 1 1 calc R U . . .
C113 C 0.4593(8) 0.6443(8) 0.3493(4) 0.0231(10) Uani 1 1 d . U . . .
H113 H 0.405954 0.658647 0.316687 0.028 Uiso 1 1 calc R U . . .
C114 C 0.4375(9) 0.6640(9) 0.3992(4) 0.0227(10) Uani 1 1 d . U . . .
H114 H 0.369181 0.692479 0.401847 0.027 Uiso 1 1 calc R U . . .
C115 C 0.5176(9) 0.6413(8) 0.4456(4) 0.0225(10) Uani 1 1 d . U . . .
C116 C 0.5183(9) 0.6513(8) 0.5026(4) 0.0225(11) Uani 1 1 d . U . . .
C117 C 0.4321(8) 0.6856(9) 0.5745(4) 0.0216(11) Uani 1 1 d . U . . .
C118 C 0.3324(8) 0.7045(9) 0.5926(4) 0.0222(10) Uani 1 1 d . U . . .
C119 C 0.2256(8) 0.7146(8) 0.5639(4) 0.0226(10) Uani 1 1 d . U . . .
H119 H 0.205826 0.715720 0.525111 0.027 Uiso 1 1 calc R U . . .
C120 C 0.1502(8) 0.7229(9) 0.5944(4) 0.0231(10) Uani 1 1 d . U . . .
H120 H 0.076434 0.729999 0.576246 0.028 Uiso 1 1 calc R U . . .
C121 C 0.1788(8) 0.7211(9) 0.6510(4) 0.0232(10) Uani 1 1 d . U . . .
H121 H 0.123909 0.725016 0.670495 0.028 Uiso 1 1 calc R U . . .
C122 C 0.2867(8) 0.7137(8) 0.6803(5) 0.0231(10) Uani 1 1 d . U . . .
H122 H 0.306343 0.714525 0.719061 0.028 Uiso 1 1 calc R U . . .
C123 C 0.3639(8) 0.7051(9) 0.6494(4) 0.0226(10) Uani 1 1 d . U . . .
C124 C 0.4773(8) 0.6813(9) 0.6651(4) 0.0226(11) Uani 1 1 d . U . . .
C125 C 0.6322(8) 0.6257(9) 0.7311(4) 0.0235(11) Uani 1 1 d . U . . .
C126 C 0.6868(8) 0.5940(9) 0.7858(4) 0.0237(10) Uani 1 1 d . U . . .
C127 C 0.6612(8) 0.6085(9) 0.8349(4) 0.0240(10) Uani 1 1 d . U . . .
H127 H 0.594701 0.642798 0.836986 0.029 Uiso 1 1 calc R U . . .
C128 C 0.7344(8) 0.5720(9) 0.8813(4) 0.0243(10) Uani 1 1 d . U . . .
H128 H 0.718744 0.583782 0.915852 0.029 Uiso 1 1 calc R U . . .
C129 C 0.8315(8) 0.5179(9) 0.8788(4) 0.0244(10) Uani 1 1 d . U . . .
H129 H 0.880303 0.492537 0.911317 0.029 Uiso 1 1 calc R U . . .
C130 C 0.8555(9) 0.5020(9) 0.8294(4) 0.0242(10) Uani 1 1 d . U . . .
H130 H 0.920570 0.464583 0.827139 0.029 Uiso 1 1 calc R U . . .
C131 C 0.7838(8) 0.5411(9) 0.7823(4) 0.0239(10) Uani 1 1 d . U . . .
C132 C 0.7867(9) 0.5435(9) 0.7261(4) 0.0240(11) Uani 1 1 d . U . . .
C201 C 0.6327(10) 0.9938(10) 0.6163(5) 0.0348(11) Uani 1 1 d . U . . .
C202 C 0.7017(9) 1.0044(10) 0.6723(5) 0.0347(11) Uani 1 1 d . U . . .
C203 C 0.8025(9) 1.0550(10) 0.6687(5) 0.0348(11) Uani 1 1 d . U . . .
C204 C 0.7979(9) 1.0742(10) 0.6117(5) 0.0346(11) Uani 1 1 d . U . . .
C205 C 0.6973(9) 1.0313(10) 0.5820(5) 0.0348(11) Uani 1 1 d . U . . .
C206 C 0.5219(9) 0.9571(10) 0.6033(5) 0.0366(15) Uani 1 1 d . U . . .
H20A H 0.509339 0.902037 0.572616 0.055 Uiso 1 1 calc R U . . .
H20B H 0.475208 1.025534 0.593237 0.055 Uiso 1 1 calc R U . . .
H20C H 0.505605 0.918736 0.635142 0.055 Uiso 1 1 calc R U . . .
C207 C 0.6636(9) 0.9765(9) 0.7222(5) 0.0348(15) Uani 1 1 d . U . . .
H20D H 0.610725 0.913014 0.714172 0.052 Uiso 1 1 calc R U . . .
H20E H 0.630254 1.046079 0.733844 0.052 Uiso 1 1 calc R U . . .
H20F H 0.724781 0.952015 0.751492 0.052 Uiso 1 1 calc R U . . .
C208 C 0.8883(9) 1.0919(9) 0.7147(5) 0.0363(15) Uani 1 1 d . U . . .
H20G H 0.869381 1.070956 0.748901 0.054 Uiso 1 1 calc R U . . .
H20H H 0.897695 1.176892 0.713239 0.054 Uiso 1 1 calc R U . . .
H20I H 0.955417 1.052772 0.712856 0.054 Uiso 1 1 calc R U . . .
C209 C 0.8818(9) 1.1258(9) 0.5885(5) 0.0348(15) Uani 1 1 d . U . . .
H20J H 0.947106 1.137463 0.617518 0.052 Uiso 1 1 calc R U . . .
H20K H 0.856991 1.201328 0.571734 0.052 Uiso 1 1 calc R U . . .
H20L H 0.897500 1.073113 0.560726 0.052 Uiso 1 1 calc R U . . .
C210 C 0.6590(9) 1.0367(10) 0.5214(5) 0.0367(15) Uani 1 1 d . U . . .
H21A H 0.720918 1.042117 0.504977 0.055 Uiso 1 1 calc R U . . .
H21B H 0.613013 1.105605 0.511107 0.055 Uiso 1 1 calc R U . . .
H21C H 0.617751 0.965858 0.508150 0.055 Uiso 1 1 calc R U . . .


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
Ir21 Sn11 2.5612(8) . ?
Ir21 Cl21 2.398(3) . ?
Ir21 Cl22 2.421(2) . ?
Ir21 C201 2.179(11) . ?
Ir21 C202 2.157(10) . ?
Ir21 C203 2.209(11) . ?
Ir21 C204 2.225(11) . ?
Ir21 C205 2.126(12) . ?
Sn11 N101 2.173(8) . ?
Sn11 N103 2.191(8) . ?
Sn11 N105 2.219(7) . ?
Sn11 N107 2.165(8) . ?
N101 C101 1.405(13) . ?
N101 C108 1.403(12) . ?
N102 C108 1.268(12) . ?
N102 C109 1.336(13) . ?
N103 C109 1.402(12) . ?
N103 C116 1.378(13) . ?
N104 C116 1.343(12) . ?
N104 C117 1.349(12) . ?
N105 C117 1.333(13) . ?
N105 C124 1.390(12) . ?
N106 C124 1.336(13) . ?
N106 C125 1.319(12) . ?
N107 C125 1.405(11) . ?
N107 C132 1.382(13) . ?
N108 C101 1.282(12) . ?
N108 C132 1.357(12) . ?
C101 C102 1.458(13) . ?
C102 C103 1.389(13) . ?
C102 C107 1.377(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.360(12) . ?
C104 H104 0.9500 . ?
C104 C105 1.390(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.389(13) . ?
C106 H106 0.9500 . ?
C106 C107 1.377(12) . ?
C107 C108 1.471(13) . ?
C109 C110 1.451(15) . ?
C110 C111 1.388(13) . ?
C110 C115 1.366(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.374(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.427(13) . ?
C113 H113 0.9500 . ?
C113 C114 1.370(13) . ?
C114 H114 0.9500 . ?
C114 C115 1.385(15) . ?
C115 C116 1.438(14) . ?
C117 C118 1.471(13) . ?
C118 C119 1.391(13) . ?
C118 C123 1.391(14) . ?
C119 H119 0.9500 . ?
C119 C120 1.375(12) . ?
C120 H120 0.9500 . ?
C120 C121 1.385(14) . ?
C121 H121 0.9500 . ?
C121 C122 1.406(13) . ?
C122 H122 0.9500 . ?
C122 C123 1.400(13) . ?
C123 C124 1.437(13) . ?
C125 C126 1.437(15) . ?
C126 C127 1.363(13) . ?
C126 C131 1.403(13) . ?
C127 H127 0.9500 . ?
C127 C128 1.378(14) . ?
C128 H128 0.9500 . ?
C128 C129 1.403(13) . ?
C129 H129 0.9500 . ?
C129 C130 1.365(13) . ?
C130 H130 0.9500 . ?
C130 C131 1.389(14) . ?
C131 C132 1.427(14) . ?
C201 C202 1.482(17) . ?
C201 C205 1.400(14) . ?
C201 C206 1.441(15) . ?
C202 C203 1.437(15) . ?
C202 C207 1.488(14) . ?
C203 C204 1.441(16) . ?
C203 C208 1.456(16) . ?
C204 C205 1.414(16) . ?
C204 C209 1.464(14) . ?
C205 C210 1.491(16) . ?
C206 H20A 0.9800 . ?
C206 H20B 0.9800 . ?
C206 H20C 0.9800 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C209 H20L 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl21 Ir21 Sn11 83.41(7) . . ?
Cl21 Ir21 Cl22 88.47(10) . . ?
Cl22 Ir21 Sn11 85.41(7) . . ?
C201 Ir21 Sn11 99.3(3) . . ?
C201 Ir21 Cl21 144.5(3) . . ?
C201 Ir21 Cl22 127.0(3) . . ?
C201 Ir21 C203 65.2(4) . . ?
C201 Ir21 C204 64.0(4) . . ?
C202 Ir21 Sn11 112.0(3) . . ?
C202 Ir21 Cl21 106.1(4) . . ?
C202 Ir21 Cl22 158.1(3) . . ?
C202 Ir21 C201 40.0(4) . . ?
C202 Ir21 C203 38.4(4) . . ?
C202 Ir21 C204 64.0(4) . . ?
C203 Ir21 Sn11 148.3(3) . . ?
C203 Ir21 Cl21 94.1(3) . . ?
C203 Ir21 Cl22 126.2(3) . . ?
C203 Ir21 C204 37.9(4) . . ?
C204 Ir21 Sn11 159.2(3) . . ?
C204 Ir21 Cl21 117.4(3) . . ?
C204 Ir21 Cl22 95.0(3) . . ?
C205 Ir21 Sn11 121.4(3) . . ?
C205 Ir21 Cl21 155.1(3) . . ?
C205 Ir21 Cl22 95.4(3) . . ?
C205 Ir21 C201 37.9(4) . . ?
C205 Ir21 C202 64.5(4) . . ?
C205 Ir21 C203 63.9(5) . . ?
C205 Ir21 C204 37.8(4) . . ?
N101 Sn11 Ir21 114.0(2) . . ?
N101 Sn11 N103 78.6(3) . . ?
N101 Sn11 N105 127.1(3) . . ?
N103 Sn11 Ir21 116.8(2) . . ?
N103 Sn11 N105 78.7(3) . . ?
N105 Sn11 Ir21 118.9(2) . . ?
N107 Sn11 Ir21 114.1(2) . . ?
N107 Sn11 N101 79.9(3) . . ?
N107 Sn11 N103 129.1(3) . . ?
N107 Sn11 N105 78.6(3) . . ?
C101 N101 Sn11 123.5(6) . . ?
C108 N101 Sn11 123.6(7) . . ?
C108 N101 C101 109.5(8) . . ?
C108 N102 C109 125.3(9) . . ?
C109 N103 Sn11 123.2(7) . . ?
C116 N103 Sn11 125.1(6) . . ?
C116 N103 C109 107.1(8) . . ?
C116 N104 C117 123.4(9) . . ?
C117 N105 Sn11 125.3(6) . . ?
C117 N105 C124 109.1(8) . . ?
C124 N105 Sn11 122.6(7) . . ?
C125 N106 C124 124.6(9) . . ?
C125 N107 Sn11 124.3(7) . . ?
C132 N107 Sn11 124.9(6) . . ?
C132 N107 C125 105.6(8) . . ?
C101 N108 C132 124.6(9) . . ?
N101 C101 C102 107.1(8) . . ?
N108 C101 N101 128.5(9) . . ?
N108 C101 C102 124.4(10) . . ?
C103 C102 C101 130.5(9) . . ?
C107 C102 C101 108.6(9) . . ?
C107 C102 C103 120.9(9) . . ?
C102 C103 H103 121.0 . . ?
C104 C103 C102 118.1(10) . . ?
C104 C103 H103 121.0 . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.1(10) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.2(9) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 121.5 . . ?
C107 C106 C105 117.1(10) . . ?
C107 C106 H106 121.5 . . ?
C102 C107 C106 121.6(10) . . ?
C102 C107 C108 107.9(8) . . ?
C106 C107 C108 130.4(10) . . ?
N101 C108 C107 107.0(9) . . ?
N102 C108 N101 127.9(9) . . ?
N102 C108 C107 125.1(9) . . ?
N102 C109 N103 125.2(10) . . ?
N102 C109 C110 127.2(9) . . ?
N103 C109 C110 107.5(9) . . ?
C111 C110 C109 130.9(10) . . ?
C115 C110 C109 108.6(9) . . ?
C115 C110 C111 120.5(11) . . ?
C110 C111 H111 121.0 . . ?
C112 C111 C110 117.9(10) . . ?
C112 C111 H111 121.0 . . ?
C111 C112 H112 119.3 . . ?
C111 C112 C113 121.5(10) . . ?
C113 C112 H112 119.3 . . ?
C112 C113 H113 120.3 . . ?
C114 C113 C112 119.3(11) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 120.9 . . ?
C113 C114 C115 118.2(10) . . ?
C115 C114 H114 120.9 . . ?
C110 C115 C114 122.6(10) . . ?
C110 C115 C116 106.4(10) . . ?
C114 C115 C116 131.0(10) . . ?
N103 C116 C115 110.2(9) . . ?
N104 C116 N103 125.8(10) . . ?
N104 C116 C115 123.9(10) . . ?
N104 C117 C118 121.5(10) . . ?
N105 C117 N104 128.7(9) . . ?
N105 C117 C118 109.8(9) . . ?
C119 C118 C117 131.9(10) . . ?
C123 C118 C117 105.1(9) . . ?
C123 C118 C119 122.9(9) . . ?
C118 C119 H119 121.7 . . ?
C120 C119 C118 116.6(10) . . ?
C120 C119 H119 121.7 . . ?
C119 C120 H120 119.1 . . ?
C119 C120 C121 121.8(10) . . ?
C121 C120 H120 119.1 . . ?
C120 C121 H121 119.1 . . ?
C120 C121 C122 121.8(9) . . ?
C122 C121 H121 119.1 . . ?
C121 C122 H122 121.7 . . ?
C123 C122 C121 116.6(10) . . ?
C123 C122 H122 121.7 . . ?
C118 C123 C122 120.2(10) . . ?
C118 C123 C124 108.0(8) . . ?
C122 C123 C124 131.3(10) . . ?
N105 C124 C123 108.0(9) . . ?
N106 C124 N105 127.7(9) . . ?
N106 C124 C123 124.2(9) . . ?
N106 C125 N107 125.0(10) . . ?
N106 C125 C126 124.7(9) . . ?
N107 C125 C126 110.0(9) . . ?
C127 C126 C125 132.4(10) . . ?
C127 C126 C131 121.2(10) . . ?
C131 C126 C125 106.5(9) . . ?
C126 C127 H127 120.9 . . ?
C126 C127 C128 118.1(10) . . ?
C128 C127 H127 120.9 . . ?
C127 C128 H128 119.1 . . ?
C127 C128 C129 121.7(10) . . ?
C129 C128 H128 119.1 . . ?
C128 C129 H129 120.2 . . ?
C130 C129 C128 119.6(11) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 120.3 . . ?
C129 C130 C131 119.3(10) . . ?
C131 C130 H130 120.3 . . ?
C126 C131 C132 106.7(10) . . ?
C130 C131 C126 120.0(9) . . ?
C130 C131 C132 133.2(10) . . ?
N107 C132 C131 111.1(9) . . ?
N108 C132 N107 125.3(9) . . ?
N108 C132 C131 123.5(10) . . ?
C202 C201 Ir21 69.2(7) . . ?
C205 C201 Ir21 69.0(7) . . ?
C205 C201 C202 105.0(11) . . ?
C205 C201 C206 130.0(12) . . ?
C206 C201 Ir21 128.0(8) . . ?
C206 C201 C202 124.9(10) . . ?
C201 C202 Ir21 70.8(6) . . ?
C201 C202 C207 123.1(10) . . ?
C203 C202 Ir21 72.8(6) . . ?
C203 C202 C201 108.2(10) . . ?
C203 C202 C207 128.4(12) . . ?
C207 C202 Ir21 126.6(8) . . ?
C202 C203 Ir21 68.8(6) . . ?
C202 C203 C204 107.5(11) . . ?
C202 C203 C208 125.6(11) . . ?
C204 C203 Ir21 71.6(6) . . ?
C204 C203 C208 126.5(10) . . ?
C208 C203 Ir21 130.0(9) . . ?
C203 C204 Ir21 70.4(6) . . ?
C203 C204 C209 126.8(12) . . ?
C205 C204 Ir21 67.3(6) . . ?
C205 C204 C203 106.9(10) . . ?
C205 C204 C209 126.2(11) . . ?
C209 C204 Ir21 126.3(8) . . ?
C201 C205 Ir21 73.1(7) . . ?
C201 C205 C204 112.1(11) . . ?
C201 C205 C210 123.2(11) . . ?
C204 C205 Ir21 74.9(7) . . ?
C204 C205 C210 124.3(10) . . ?
C210 C205 Ir21 124.6(8) . . ?
C201 C206 H20A 109.5 . . ?
C201 C206 H20B 109.5 . . ?
C201 C206 H20C 109.5 . . ?
H20A C206 H20B 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C202 C207 H20D 109.5 . . ?
C202 C207 H20E 109.5 . . ?
C202 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C203 C208 H20G 109.5 . . ?
C203 C208 H20H 109.5 . . ?
C203 C208 H20I 109.5 . . ?
H20G C208 H20H 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C204 C209 H20J 109.5 . . ?
C204 C209 H20K 109.5 . . ?
C204 C209 H20L 109.5 . . ?
H20J C209 H20K 109.5 . . ?
H20J C209 H20L 109.5 . . ?
H20K C209 H20L 109.5 . . ?
C205 C210 H21A 109.5 . . ?
C205 C210 H21B 109.5 . . ?
C205 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir21 C201 C202 C203 63.6(8) . . . . ?
Ir21 C201 C202 C207 -121.8(11) . . . . ?
Ir21 C201 C205 C204 -65.3(9) . . . . ?
Ir21 C201 C205 C210 120.7(11) . . . . ?
Ir21 C202 C203 C204 61.5(8) . . . . ?
Ir21 C202 C203 C208 -124.7(12) . . . . ?
Ir21 C203 C204 C205 57.5(8) . . . . ?
Ir21 C203 C204 C209 -121.2(11) . . . . ?
Ir21 C204 C205 C201 64.2(9) . . . . ?
Ir21 C204 C205 C210 -121.9(11) . . . . ?
Sn11 N101 C101 N108 22.5(14) . . . . ?
Sn11 N101 C101 C102 -158.0(6) . . . . ?
Sn11 N101 C108 N102 -23.8(14) . . . . ?
Sn11 N101 C108 C107 158.2(6) . . . . ?
Sn11 N103 C109 N102 29.5(13) . . . . ?
Sn11 N103 C109 C110 -153.4(7) . . . . ?
Sn11 N103 C116 N104 -29.8(14) . . . . ?
Sn11 N103 C116 C115 153.2(6) . . . . ?
Sn11 N105 C117 N104 19.1(16) . . . . ?
Sn11 N105 C117 C118 -163.3(6) . . . . ?
Sn11 N105 C124 N106 -21.7(14) . . . . ?
Sn11 N105 C124 C123 162.1(6) . . . . ?
Sn11 N107 C125 N106 32.0(14) . . . . ?
Sn11 N107 C125 C126 -153.8(7) . . . . ?
Sn11 N107 C132 N108 -28.8(15) . . . . ?
Sn11 N107 C132 C131 154.2(7) . . . . ?
N101 C101 C102 C103 -178.3(10) . . . . ?
N101 C101 C102 C107 -1.2(11) . . . . ?
N102 C109 C110 C111 -3.0(18) . . . . ?
N102 C109 C110 C115 174.3(9) . . . . ?
N103 C109 C110 C111 179.9(10) . . . . ?
N103 C109 C110 C115 -2.8(12) . . . . ?
N104 C117 C118 C119 4.4(18) . . . . ?
N104 C117 C118 C123 -178.8(9) . . . . ?
N105 C117 C118 C119 -173.4(11) . . . . ?
N105 C117 C118 C123 3.4(12) . . . . ?
N106 C125 C126 C127 -8.6(19) . . . . ?
N106 C125 C126 C131 172.6(10) . . . . ?
N107 C125 C126 C127 177.1(10) . . . . ?
N107 C125 C126 C131 -1.7(12) . . . . ?
N108 C101 C102 C103 1.3(17) . . . . ?
N108 C101 C102 C107 178.3(9) . . . . ?
C101 N101 C108 N102 176.4(10) . . . . ?
C101 N101 C108 C107 -1.5(10) . . . . ?
C101 N108 C132 N107 0.3(17) . . . . ?
C101 N108 C132 C131 176.9(10) . . . . ?
C101 C102 C103 C104 178.3(10) . . . . ?
C101 C102 C107 C106 -177.5(9) . . . . ?
C101 C102 C107 C108 0.3(11) . . . . ?
C102 C103 C104 C105 -2.2(14) . . . . ?
C102 C107 C108 N101 0.8(11) . . . . ?
C102 C107 C108 N102 -177.3(9) . . . . ?
C103 C102 C107 C106 -0.1(15) . . . . ?
C103 C102 C107 C108 177.7(9) . . . . ?
C103 C104 C105 C106 1.5(15) . . . . ?
C104 C105 C106 C107 0.0(14) . . . . ?
C105 C106 C107 C102 -0.6(14) . . . . ?
C105 C106 C107 C108 -177.9(9) . . . . ?
C106 C107 C108 N101 178.3(9) . . . . ?
C106 C107 C108 N102 0.2(17) . . . . ?
C107 C102 C103 C104 1.5(14) . . . . ?
C108 N101 C101 N108 -177.8(10) . . . . ?
C108 N101 C101 C102 1.7(10) . . . . ?
C108 N102 C109 N103 2.7(16) . . . . ?
C108 N102 C109 C110 -173.8(10) . . . . ?
C109 N102 C108 N101 -6.0(17) . . . . ?
C109 N102 C108 C107 171.7(9) . . . . ?
C109 N103 C116 N104 173.9(9) . . . . ?
C109 N103 C116 C115 -3.1(11) . . . . ?
C109 C110 C111 C112 178.5(10) . . . . ?
C109 C110 C115 C114 -178.2(9) . . . . ?
C109 C110 C115 C116 0.9(11) . . . . ?
C110 C111 C112 C113 -1.8(15) . . . . ?
C110 C115 C116 N103 1.4(11) . . . . ?
C110 C115 C116 N104 -175.7(9) . . . . ?
C111 C110 C115 C114 -0.6(16) . . . . ?
C111 C110 C115 C116 178.5(9) . . . . ?
C111 C112 C113 C114 1.2(15) . . . . ?
C112 C113 C114 C115 -0.3(14) . . . . ?
C113 C114 C115 C110 0.0(15) . . . . ?
C113 C114 C115 C116 -178.9(10) . . . . ?
C114 C115 C116 N103 -179.6(10) . . . . ?
C114 C115 C116 N104 3.3(17) . . . . ?
C115 C110 C111 C112 1.5(15) . . . . ?
C116 N103 C109 N102 -173.6(9) . . . . ?
C116 N103 C109 C110 3.6(11) . . . . ?
C116 N104 C117 N105 5.6(17) . . . . ?
C116 N104 C117 C118 -171.7(9) . . . . ?
C117 N104 C116 N103 0.0(16) . . . . ?
C117 N104 C116 C115 176.6(9) . . . . ?
C117 N105 C124 N106 176.9(10) . . . . ?
C117 N105 C124 C123 0.7(11) . . . . ?
C117 C118 C119 C120 174.9(10) . . . . ?
C117 C118 C123 C122 -175.8(9) . . . . ?
C117 C118 C123 C124 -2.9(11) . . . . ?
C118 C119 C120 C121 -0.1(15) . . . . ?
C118 C123 C124 N105 1.5(12) . . . . ?
C118 C123 C124 N106 -174.8(10) . . . . ?
C119 C118 C123 C122 1.3(16) . . . . ?
C119 C118 C123 C124 174.3(9) . . . . ?
C119 C120 C121 C122 1.6(16) . . . . ?
C120 C121 C122 C123 -1.6(15) . . . . ?
C121 C122 C123 C118 0.2(15) . . . . ?
C121 C122 C123 C124 -170.9(11) . . . . ?
C122 C123 C124 N105 173.4(10) . . . . ?
C122 C123 C124 N106 -2.9(18) . . . . ?
C123 C118 C119 C120 -1.4(15) . . . . ?
C124 N105 C117 N104 179.9(10) . . . . ?
C124 N105 C117 C118 -2.5(11) . . . . ?
C124 N106 C125 N107 2.9(16) . . . . ?
C124 N106 C125 C126 -170.6(10) . . . . ?
C125 N106 C124 N105 -7.6(17) . . . . ?
C125 N106 C124 C123 168.0(10) . . . . ?
C125 N107 C132 N108 175.9(10) . . . . ?
C125 N107 C132 C131 -1.1(11) . . . . ?
C125 C126 C127 C128 -177.2(11) . . . . ?
C125 C126 C131 C130 179.2(9) . . . . ?
C125 C126 C131 C132 0.9(12) . . . . ?
C126 C127 C128 C129 -2.0(15) . . . . ?
C126 C131 C132 N107 0.1(12) . . . . ?
C126 C131 C132 N108 -177.0(10) . . . . ?
C127 C126 C131 C130 0.2(16) . . . . ?
C127 C126 C131 C132 -178.0(9) . . . . ?
C127 C128 C129 C130 0.9(15) . . . . ?
C128 C129 C130 C131 0.8(15) . . . . ?
C129 C130 C131 C126 -1.4(16) . . . . ?
C129 C130 C131 C132 176.3(11) . . . . ?
C130 C131 C132 N107 -177.8(11) . . . . ?
C130 C131 C132 N108 5.1(19) . . . . ?
C131 C126 C127 C128 1.4(15) . . . . ?
C132 N107 C125 N106 -172.6(10) . . . . ?
C132 N107 C125 C126 1.7(11) . . . . ?
C132 N108 C101 N101 2.8(17) . . . . ?
C132 N108 C101 C102 -176.7(10) . . . . ?
C201 C202 C203 Ir21 -62.4(8) . . . . ?
C201 C202 C203 C204 -0.9(13) . . . . ?
C201 C202 C203 C208 172.9(11) . . . . ?
C202 C201 C205 Ir21 60.2(8) . . . . ?
C202 C201 C205 C204 -5.1(13) . . . . ?
C202 C201 C205 C210 -179.1(10) . . . . ?
C202 C203 C204 Ir21 -59.7(8) . . . . ?
C202 C203 C204 C205 -2.2(13) . . . . ?
C202 C203 C204 C209 179.1(11) . . . . ?
C203 C204 C205 Ir21 -59.5(8) . . . . ?
C203 C204 C205 C201 4.7(13) . . . . ?
C203 C204 C205 C210 178.6(10) . . . . ?
C205 C201 C202 Ir21 -60.1(8) . . . . ?
C205 C201 C202 C203 3.5(13) . . . . ?
C205 C201 C202 C207 178.2(10) . . . . ?
C206 C201 C202 Ir21 122.5(11) . . . . ?
C206 C201 C202 C203 -173.9(10) . . . . ?
C206 C201 C202 C207 0.7(18) . . . . ?
C206 C201 C205 Ir21 -122.5(12) . . . . ?
C206 C201 C205 C204 172.2(11) . . . . ?
C206 C201 C205 C210 -1.8(19) . . . . ?
C207 C202 C203 Ir21 123.4(12) . . . . ?
C207 C202 C203 C204 -175.1(11) . . . . ?
C207 C202 C203 C208 -1(2) . . . . ?
C208 C203 C204 Ir21 126.6(12) . . . . ?
C208 C203 C204 C205 -175.9(11) . . . . ?
C208 C203 C204 C209 5.4(19) . . . . ?
C209 C204 C205 Ir21 119.2(11) . . . . ?
C209 C204 C205 C201 -176.6(10) . . . . ?
C209 C204 C205 C210 -2.6(19) . . . . ?

####################################################################### 
# 
# 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_CpMoCO2ClSnPcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264211'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 N8 Sn, C7 H5 O2 Cl Mo, C6 H4 Cl2'
_chemical_formula_sum            'C45 H25 Cl3 Mo N8 O2 Sn'
_chemical_formula_weight         1030.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   12.1970(3)
_cell_length_b                   12.7088(3)
_cell_length_c                   13.9744(3)
_cell_angle_alpha                99.379(2)
_cell_angle_beta                 104.646(2)
_cell_angle_gamma                109.904(2)
_cell_volume                     1895.30(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    19741
_cell_measurement_theta_min      1.7600
_cell_measurement_theta_max      29.4430

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    1.256
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.78669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            32631
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         29.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9480
_reflns_number_gt                8597
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0307P)²+2.8327P]
 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         9480
_refine_ls_number_parameters     590
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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
Sn1 Sn 0.60658(2) 0.72380(2) 0.13903(2) 0.01509(5) Uani 1 1 d . . . . .
N201 N 0.63593(18) 0.73855(17) -0.00482(15) 0.0167(4) Uani 1 1 d . . . . .
N202 N 0.43595(18) 0.73550(17) 0.05677(15) 0.0172(4) Uani 1 1 d . . . . .
N203 N 0.46878(18) 0.58214(17) 0.16989(15) 0.0174(4) Uani 1 1 d . . . . .
N204 N 0.66880(18) 0.58516(17) 0.10755(15) 0.0172(4) Uani 1 1 d . . . . .
N205 N 0.50262(18) 0.83635(17) -0.06477(15) 0.0185(4) Uani 1 1 d . . . . .
N206 N 0.31139(18) 0.66042(18) 0.16075(15) 0.0189(4) Uani 1 1 d . . . . .
N207 N 0.59421(19) 0.47468(17) 0.22114(15) 0.0189(4) Uani 1 1 d . . . . .
N208 N 0.79223(18) 0.65878(17) 0.00254(15) 0.0179(4) Uani 1 1 d . . . . .
C101 C 0.7307(2) 0.7203(2) -0.03296(18) 0.0172(4) Uani 1 1 d . . . . .
C102 C 0.7526(2) 0.7784(2) -0.11146(18) 0.0178(4) Uani 1 1 d . . . . .
C103 C 0.6672(2) 0.8294(2) -0.13168(18) 0.0178(4) Uani 1 1 d . . . . .
C104 C 0.5941(2) 0.8025(2) -0.06480(17) 0.0171(4) Uani 1 1 d . . . . .
C105 C 0.4300(2) 0.8044(2) -0.00919(18) 0.0176(4) Uani 1 1 d . . . . .
C106 C 0.3261(2) 0.8369(2) -0.01254(18) 0.0194(5) Uani 1 1 d . . . . .
C107 C 0.2700(2) 0.7851(2) 0.05304(18) 0.0194(5) Uani 1 1 d . . . . .
C108 C 0.3395(2) 0.7213(2) 0.09570(18) 0.0177(4) Uani 1 1 d . . . . .
C109 C 0.3715(2) 0.5964(2) 0.19457(18) 0.0180(4) Uani 1 1 d . . . . .
C110 C 0.3428(2) 0.5310(2) 0.26744(18) 0.0191(5) Uani 1 1 d . . . . .
C111 C 0.4255(2) 0.4769(2) 0.28490(18) 0.0190(5) Uani 1 1 d . . . . .
C112 C 0.5030(2) 0.5091(2) 0.22234(18) 0.0179(4) Uani 1 1 d . . . . .
C113 C 0.6686(2) 0.5086(2) 0.16779(18) 0.0183(5) Uani 1 1 d . . . . .
C114 C 0.7689(2) 0.4722(2) 0.16741(18) 0.0191(5) Uani 1 1 d . . . . .
C115 C 0.8288(2) 0.5289(2) 0.10569(18) 0.0188(5) Uani 1 1 d . . . . .
C116 C 0.7634(2) 0.5978(2) 0.06736(17) 0.0170(4) Uani 1 1 d . . . . .
C117 C 0.8382(2) 0.7896(2) -0.16302(19) 0.0216(5) Uani 1 1 d . . . . .
H117 H 0.8953 0.7538 -0.1504 0.026 Uiso 1 1 calc R U . . .
C118 C 0.8369(2) 0.8549(2) -0.2333(2) 0.0244(5) Uani 1 1 d . . . . .
H118 H 0.8951 0.8651 -0.2688 0.029 Uiso 1 1 calc R U . . .
C119 C 0.7512(3) 0.9062(2) -0.2532(2) 0.0253(5) Uani 1 1 d . . . . .
H119 H 0.7528 0.9507 -0.3017 0.030 Uiso 1 1 calc R U . . .
C120 C 0.6643(2) 0.8932(2) -0.20345(19) 0.0220(5) Uani 1 1 d . . . . .
H120 H 0.6053 0.9266 -0.2178 0.026 Uiso 1 1 calc R U . . .
C121 C 0.2796(2) 0.9034(2) -0.0675(2) 0.0230(5) Uani 1 1 d . . . . .
H121 H 0.3168 0.9373 -0.1132 0.028 Uiso 1 1 calc R U . . .
C122 C 0.1772(2) 0.9180(2) -0.0530(2) 0.0265(6) Uani 1 1 d . . . . .
H122 H 0.1437 0.9632 -0.0891 0.032 Uiso 1 1 calc R U . . .
C123 C 0.1219(2) 0.8677(2) 0.0138(2) 0.0263(5) Uani 1 1 d . . . . .
H123 H 0.0524 0.8805 0.0229 0.032 Uiso 1 1 calc R U . . .
C124 C 0.1663(2) 0.7995(2) 0.0669(2) 0.0229(5) Uani 1 1 d . . . . .
H124 H 0.1275 0.7639 0.1111 0.028 Uiso 1 1 calc R U . . .
C125 C 0.2584(2) 0.5209(2) 0.31987(19) 0.0239(5) Uani 1 1 d . . . . .
H125 H 0.2022 0.5578 0.3083 0.029 Uiso 1 1 calc R U . . .
C126 C 0.2596(3) 0.4550(3) 0.3897(2) 0.0300(6) Uani 1 1 d . . . . .
H126 H 0.2029 0.4463 0.4265 0.036 Uiso 1 1 calc R U . . .
C127 C 0.3427(3) 0.4011(3) 0.4069(2) 0.0297(6) Uani 1 1 d . . . . .
H127 H 0.3414 0.3568 0.4555 0.036 Uiso 1 1 calc R U . . .
C128 C 0.4267(2) 0.4106(2) 0.35482(19) 0.0240(5) Uani 1 1 d . . . . .
H128 H 0.4827 0.3735 0.3663 0.029 Uiso 1 1 calc R U . . .
C129 C 0.8113(2) 0.3992(2) 0.2161(2) 0.0239(5) Uani 1 1 d . . . . .
H129 H 0.7702 0.3593 0.2571 0.029 Uiso 1 1 calc R U . . .
C130 C 0.9157(2) 0.3868(2) 0.2028(2) 0.0261(5) Uani 1 1 d . . . . .
H130 H 0.9469 0.3382 0.2358 0.031 Uiso 1 1 calc R U . . .
C131 C 0.9758(2) 0.4446(2) 0.1419(2) 0.0249(5) Uani 1 1 d . . . . .
H131 H 1.0471 0.4344 0.1343 0.030 Uiso 1 1 calc R U . . .
C132 C 0.9334(2) 0.5167(2) 0.09219(19) 0.0216(5) Uani 1 1 d . . . . .
H132 H 0.9742 0.5559 0.0508 0.026 Uiso 1 1 calc R U . . .
Mo Mo 0.74939(2) 0.88962(2) 0.31942(2) 0.01564(5) Uani 1 1 d . . . . .
C201 C 0.8376(2) 0.9305(2) 0.49970(19) 0.0262(5) Uani 1 1 d . . . . .
H201 H 0.9027 1.0029 0.5401 0.031 Uiso 1 1 calc R U . . .
C202 C 0.8519(2) 0.8299(2) 0.45712(19) 0.0246(5) Uani 1 1 d . . . . .
H202 H 0.9284 0.8227 0.4645 0.030 Uiso 1 1 calc R U . . .
C203 C 0.7334(2) 0.7412(2) 0.40142(19) 0.0236(5) Uani 1 1 d . . . . .
H203 H 0.7160 0.6647 0.3640 0.028 Uiso 1 1 calc R U . . .
C204 C 0.6447(2) 0.7882(2) 0.4119(2) 0.0260(5) Uani 1 1 d . . . . .
H204 H 0.5573 0.7479 0.3835 0.031 Uiso 1 1 calc R U . . .
C205 C 0.7098(3) 0.9053(3) 0.4720(2) 0.0279(6) Uani 1 1 d . . . . .
H205 H 0.6740 0.9577 0.4906 0.033 Uiso 1 1 calc R U . . .
Cl Cl 0.90305(7) 0.86934(7) 0.23559(6) 0.03482(16) Uani 1 1 d . . . . .
C206 C 0.6160(3) 0.9385(2) 0.2649(2) 0.0273(6) Uani 1 1 d . . . . .
O206 O 0.5392(2) 0.9702(2) 0.23758(18) 0.0424(5) Uani 1 1 d . . . . .
C207 C 0.8419(3) 1.0554(3) 0.3234(2) 0.0280(6) Uani 1 1 d . . . . .
O207 O 0.8920(2) 1.14740(19) 0.32598(18) 0.0426(5) Uani 1 1 d . . . . .
Cl31 Cl 0.37733(12) 0.8880(1) 0.37052(11) 0.0456(4) Uani 0.654(2) 1 d D U P A 1
Cl32 Cl 0.43021(17) 0.7952(2) 0.56535(12) 0.0689(6) Uani 0.654(2) 1 d D U P A 1
C31S C 0.2578(3) 0.8010(3) 0.4042(3) 0.0319(9) Uani 0.654(2) 1 d DG U P A 1
C32S C 0.2785(3) 0.7563(4) 0.4882(3) 0.0426(15) Uani 0.654(2) 1 d DG U P A 1
C33S C 0.1790(4) 0.6834(4) 0.5098(3) 0.0532(12) Uani 0.654(2) 1 d DG U P A 1
H33S H 0.1932 0.6528 0.5673 0.064 Uiso 0.654(2) 1 calc R U P A 1
C34S C 0.0589(3) 0.6552(3) 0.4474(3) 0.0519(12) Uani 0.654(2) 1 d DG U P A 1
H34S H -0.0091 0.6054 0.4621 0.062 Uiso 0.654(2) 1 calc R U P A 1
C35S C 0.0382(2) 0.7000(4) 0.3633(3) 0.0469(14) Uani 0.654(2) 1 d DG U P A 1
H35S H -0.0439 0.6808 0.3206 0.056 Uiso 0.654(2) 1 calc R U P A 1
C36S C 0.1377(3) 0.7729(4) 0.3417(3) 0.0323(11) Uani 0.654(2) 1 d DG U P A 1
H36S H 0.1236 0.8035 0.2843 0.039 Uiso 0.654(2) 1 calc R U P A 1
Cl41 Cl 0.3462(3) 0.7349(3) 0.6146(2) 0.0595(9) Uani 0.346(2) 1 d D U P A 2
Cl42 Cl 0.0537(3) 0.6157(2) 0.5103(2) 0.0546(8) Uani 0.346(2) 1 d D U P A 2
C41S C 0.2731(6) 0.7562(7) 0.5020(5) 0.036(2) Uani 0.346(2) 1 d DG U P A 2
C42S C 0.1450(6) 0.7067(6) 0.4585(5) 0.0364(16) Uani 0.346(2) 1 d DG U P A 2
C43S C 0.0884(5) 0.7265(8) 0.3676(5) 0.045(3) Uani 0.346(2) 1 d DG U P A 2
H43S H 0.0008 0.6927 0.3378 0.054 Uiso 0.346(2) 1 calc R U P A 2
C44S C 0.1598(8) 0.7958(10) 0.3202(5) 0.062(3) Uani 0.346(2) 1 d DG U P A 2
H44S H 0.1211 0.8093 0.2581 0.075 Uiso 0.346(2) 1 calc R U P A 2
C45S C 0.2879(8) 0.8453(7) 0.3637(6) 0.057(2) Uani 0.346(2) 1 d DG U P A 2
H45S H 0.3368 0.8926 0.3314 0.069 Uiso 0.346(2) 1 calc R U P A 2
C46S C 0.3445(5) 0.8255(6) 0.4546(6) 0.055(2) Uani 0.346(2) 1 d DG U P A 2
H46S H 0.4321 0.8593 0.4844 0.066 Uiso 0.346(2) 1 calc R U 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
Sn1 N201 2.1554(19) . ?
Sn1 N204 2.1681(19) . ?
Sn1 N202 2.1751(19) . ?
Sn1 N203 2.193(2) . ?
Sn1 Mo 2.7163(3) . ?
N201 C104 1.383(3) . ?
N201 C101 1.388(3) . ?
N202 C105 1.377(3) . ?
N202 C108 1.387(3) . ?
N203 C109 1.376(3) . ?
N203 C112 1.380(3) . ?
N204 C116 1.380(3) . ?
N204 C113 1.386(3) . ?
N205 C104 1.326(3) . ?
N205 C105 1.326(3) . ?
N206 C108 1.322(3) . ?
N206 C109 1.333(3) . ?
N207 C113 1.321(3) . ?
N207 C112 1.330(3) . ?
N208 C116 1.323(3) . ?
N208 C101 1.326(3) . ?
C101 C102 1.448(3) . ?
C102 C117 1.394(3) . ?
C102 C103 1.398(3) . ?
C103 C120 1.390(3) . ?
C103 C104 1.450(3) . ?
C105 C106 1.452(3) . ?
C106 C121 1.394(3) . ?
C106 C107 1.396(3) . ?
C107 C124 1.393(3) . ?
C107 C108 1.450(3) . ?
C109 C110 1.452(3) . ?
C110 C125 1.391(3) . ?
C110 C111 1.397(3) . ?
C111 C128 1.391(3) . ?
C111 C112 1.448(3) . ?
C113 C114 1.449(3) . ?
C114 C129 1.395(3) . ?
C114 C115 1.400(3) . ?
C115 C132 1.390(3) . ?
C115 C116 1.451(3) . ?
C117 C118 1.386(4) . ?
C118 C119 1.404(4) . ?
C119 C120 1.388(4) . ?
C121 C122 1.381(4) . ?
C122 C123 1.398(4) . ?
C123 C124 1.386(4) . ?
C125 C126 1.386(4) . ?
C126 C127 1.400(4) . ?
C127 C128 1.384(4) . ?
C129 C130 1.388(4) . ?
C130 C131 1.398(4) . ?
C131 C132 1.392(3) . ?
Mo C206 1.957(3) . ?
Mo C207 2.007(3) . ?
Mo C204 2.285(3) . ?
Mo C205 2.295(3) . ?
Mo C203 2.340(2) . ?
Mo C201 2.366(2) . ?
Mo C202 2.397(2) . ?
Mo Cl 2.5083(8) . ?
C201 C202 1.405(4) . ?
C201 C205 1.413(4) . ?
C202 C203 1.415(4) . ?
C203 C204 1.428(4) . ?
C204 C205 1.415(4) . ?
C206 O206 1.145(3) . ?
C207 O207 1.109(3) . ?
Cl31 C31S 1.728(3) . ?
Cl32 C32S 1.739(3) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl41 C41S 1.714(5) . ?
Cl42 C42S 1.705(6) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?

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
N201 Sn1 N204 79.47(7) . . ?
N201 Sn1 N202 79.70(7) . . ?
N204 Sn1 N202 128.76(7) . . ?
N201 Sn1 N203 129.00(7) . . ?
N204 Sn1 N203 79.23(7) . . ?
N202 Sn1 N203 78.70(7) . . ?
N201 Sn1 Mo 122.51(5) . . ?
N204 Sn1 Mo 114.20(5) . . ?
N202 Sn1 Mo 116.52(5) . . ?
N203 Sn1 Mo 108.48(5) . . ?
C104 N201 C101 108.01(19) . . ?
C104 N201 Sn1 124.71(16) . . ?
C101 N201 Sn1 124.04(15) . . ?
C105 N202 C108 108.21(19) . . ?
C105 N202 Sn1 123.35(15) . . ?
C108 N202 Sn1 122.58(15) . . ?
C109 N203 C112 108.35(19) . . ?
C109 N203 Sn1 121.06(15) . . ?
C112 N203 Sn1 120.94(15) . . ?
C116 N204 C113 108.49(19) . . ?
C116 N204 Sn1 121.82(15) . . ?
C113 N204 Sn1 122.21(15) . . ?
C104 N205 C105 122.9(2) . . ?
C108 N206 C109 122.9(2) . . ?
C113 N207 C112 123.4(2) . . ?
C116 N208 C101 122.7(2) . . ?
N208 C101 N201 127.4(2) . . ?
N208 C101 C102 123.6(2) . . ?
N201 C101 C102 108.9(2) . . ?
C117 C102 C103 121.1(2) . . ?
C117 C102 C101 131.9(2) . . ?
C103 C102 C101 107.0(2) . . ?
C120 C103 C102 121.5(2) . . ?
C120 C103 C104 131.6(2) . . ?
C102 C103 C104 106.8(2) . . ?
N205 C104 N201 127.8(2) . . ?
N205 C104 C103 123.0(2) . . ?
N201 C104 C103 109.2(2) . . ?
N205 C105 N202 127.7(2) . . ?
N205 C105 C106 123.1(2) . . ?
N202 C105 C106 109.2(2) . . ?
C121 C106 C107 121.3(2) . . ?
C121 C106 C105 131.9(2) . . ?
C107 C106 C105 106.7(2) . . ?
C124 C107 C106 121.0(2) . . ?
C124 C107 C108 132.0(2) . . ?
C106 C107 C108 107.0(2) . . ?
N206 C108 N202 127.6(2) . . ?
N206 C108 C107 123.5(2) . . ?
N202 C108 C107 108.8(2) . . ?
N206 C109 N203 127.6(2) . . ?
N206 C109 C110 123.3(2) . . ?
N203 C109 C110 109.1(2) . . ?
C125 C110 C111 121.2(2) . . ?
C125 C110 C109 132.2(2) . . ?
C111 C110 C109 106.6(2) . . ?
C128 C111 C110 121.6(2) . . ?
C128 C111 C112 131.4(2) . . ?
C110 C111 C112 107.0(2) . . ?
N207 C112 N203 127.5(2) . . ?
N207 C112 C111 123.5(2) . . ?
N203 C112 C111 109.0(2) . . ?
N207 C113 N204 127.7(2) . . ?
N207 C113 C114 123.4(2) . . ?
N204 C113 C114 108.9(2) . . ?
C129 C114 C115 120.7(2) . . ?
C129 C114 C113 132.5(2) . . ?
C115 C114 C113 106.7(2) . . ?
C132 C115 C114 121.7(2) . . ?
C132 C115 C116 131.1(2) . . ?
C114 C115 C116 107.1(2) . . ?
N208 C116 N204 128.0(2) . . ?
N208 C116 C115 123.2(2) . . ?
N204 C116 C115 108.7(2) . . ?
C118 C117 C102 117.5(2) . . ?
C117 C118 C119 121.3(2) . . ?
C120 C119 C118 121.3(2) . . ?
C119 C120 C103 117.3(2) . . ?
C122 C121 C106 117.4(2) . . ?
C121 C122 C123 121.5(2) . . ?
C124 C123 C122 121.3(2) . . ?
C123 C124 C107 117.5(2) . . ?
C126 C125 C110 117.3(2) . . ?
C125 C126 C127 121.3(3) . . ?
C128 C127 C126 121.6(2) . . ?
C127 C128 C111 117.0(2) . . ?
C130 C129 C114 117.8(2) . . ?
C129 C130 C131 121.2(2) . . ?
C132 C131 C130 121.4(2) . . ?
C115 C132 C131 117.2(2) . . ?
C206 Mo C207 77.40(11) . . ?
C206 Mo C204 92.00(11) . . ?
C207 Mo C204 138.92(11) . . ?
C206 Mo C205 88.86(11) . . ?
C207 Mo C205 103.45(11) . . ?
C204 Mo C205 35.99(10) . . ?
C206 Mo C203 125.31(11) . . ?
C207 Mo C203 147.65(10) . . ?
C204 Mo C203 35.95(10) . . ?
C205 Mo C203 59.45(10) . . ?
C206 Mo C201 118.85(11) . . ?
C207 Mo C201 91.52(10) . . ?
C204 Mo C201 58.91(9) . . ?
C205 Mo C201 35.25(10) . . ?
C203 Mo C201 58.26(9) . . ?
C206 Mo C202 146.52(11) . . ?
C207 Mo C202 113.35(10) . . ?
C204 Mo C202 58.49(9) . . ?
C205 Mo C202 58.16(10) . . ?
C203 Mo C202 34.74(9) . . ?
C201 Mo C202 34.30(9) . . ?
C206 Mo Cl 126.08(9) . . ?
C207 Mo Cl 78.87(8) . . ?
C204 Mo Cl 134.93(8) . . ?
C205 Mo Cl 143.85(7) . . ?
C203 Mo Cl 99.31(7) . . ?
C201 Mo Cl 109.45(7) . . ?
C202 Mo Cl 87.40(7) . . ?
C206 Mo Sn1 76.21(8) . . ?
C207 Mo Sn1 121.64(8) . . ?
C204 Mo Sn1 93.02(7) . . ?
C205 Mo Sn1 126.83(7) . . ?
C203 Mo Sn1 88.50(6) . . ?
C201 Mo Sn1 146.62(7) . . ?
C202 Mo Sn1 117.33(7) . . ?
Cl Mo Sn1 76.473(18) . . ?
C202 C201 C205 108.2(2) . . ?
C202 C201 Mo 74.07(14) . . ?
C205 C201 Mo 69.65(14) . . ?
C201 C202 C203 108.6(2) . . ?
C201 C202 Mo 71.62(14) . . ?
C203 C202 Mo 70.42(14) . . ?
C202 C203 C204 107.2(2) . . ?
C202 C203 Mo 74.85(14) . . ?
C204 C203 Mo 69.91(14) . . ?
C205 C204 C203 107.9(2) . . ?
C205 C204 Mo 72.41(15) . . ?
C203 C204 Mo 74.13(14) . . ?
C201 C205 C204 108.0(2) . . ?
C201 C205 Mo 75.10(15) . . ?
C204 C205 Mo 71.60(15) . . ?
O206 C206 Mo 176.8(3) . . ?
O207 C207 Mo 179.2(3) . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl31 122.3(2) . . ?
C36S C31S Cl31 117.6(2) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl32 118.5(2) . . ?
C33S C32S Cl32 121.5(2) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 121.4(4) . . ?
C46S C41S Cl41 118.6(4) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl42 121.8(4) . . ?
C43S C42S Cl42 118.2(4) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?

_refine_diff_density_max         1.659
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_DMCrPMCpIrI2SnPc2C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264214'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 Sn, C10 H15 I2 Ir, C20 H30 Co, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C74 H69 Cl4 Co I2 Ir N8 Sn'
_chemical_formula_weight         1835.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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                   22.3297(5)
_cell_length_b                   12.2594(3)
_cell_length_c                   26.7990(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.193(3)
_cell_angle_gamma                90
_cell_volume                     6885.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    27900
_cell_measurement_theta_min      2.5470
_cell_measurement_theta_max      28.1800

_exptl_crystal_description       prism
_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             3588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    3.628
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_T_min  0.50669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            68212
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             16280
_reflns_number_gt                13548
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0869P)²+150.5982P]
 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         16280
_refine_ls_number_parameters     879
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2176
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.109
_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
Sn Sn 0.71871(3) 0.09732(6) 0.29983(3) 0.02427(15) Uani 1 1 d . . . . .
N1 N 0.7006(4) -0.0612(7) 0.3297(3) 0.0266(17) Uani 1 1 d . . . . .
N2 N 0.8044(4) 0.0074(8) 0.3027(3) 0.0286(18) Uani 1 1 d . . . . .
N3 N 0.7931(4) 0.2156(8) 0.3391(3) 0.0282(18) Uani 1 1 d . . . . .
N4 N 0.6906(4) 0.1476(7) 0.3673(3) 0.0273(17) Uani 1 1 d . . . . .
N5 N 0.6293(4) -0.0119(8) 0.3771(3) 0.0285(18) Uani 1 1 d . . . . .
N6 N 0.7614(4) -0.1793(8) 0.2913(3) 0.033(2) Uani 1 1 d . . . . .
N7 N 0.8765(4) 0.1585(9) 0.3054(4) 0.037(2) Uani 1 1 d . . . . .
N8 N 0.7337(4) 0.3331(7) 0.3775(4) 0.0309(18) Uani 1 1 d . . . . .
C101 C 0.6566(4) -0.0812(9) 0.3544(4) 0.028(2) Uani 1 1 d . . . . .
C102 C 0.6428(5) -0.1986(9) 0.3508(4) 0.031(2) Uani 1 1 d . . . . .
C103 C 0.6786(5) -0.2449(9) 0.3234(4) 0.032(2) Uani 1 1 d . . . . .
C104 C 0.7162(5) -0.1592(9) 0.3117(4) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.8021(5) -0.1015(10) 0.2886(4) 0.034(2) Uani 1 1 d . . . . .
C106 C 0.8579(5) -0.1237(10) 0.2739(4) 0.033(2) Uani 1 1 d . . . . .
C107 C 0.8919(5) -0.0274(12) 0.2794(4) 0.041(3) Uani 1 1 d . . . . .
C108 C 0.8576(5) 0.0540(10) 0.2966(4) 0.033(2) Uani 1 1 d . . . . .
C109 C 0.8462(5) 0.2313(11) 0.3234(4) 0.035(2) Uani 1 1 d . . . . .
C110 C 0.8647(5) 0.3452(11) 0.3317(5) 0.040(3) Uani 1 1 d . . . . .
C111 C 0.8230(5) 0.3964(10) 0.3523(5) 0.037(3) Uani 1 1 d . . . . .
C112 C 0.7778(5) 0.3138(9) 0.3573(4) 0.031(2) Uani 1 1 d . . . . .
C113 C 0.6941(5) 0.2551(9) 0.3829(4) 0.028(2) Uani 1 1 d . . . . .
C114 C 0.6492(5) 0.2717(9) 0.4096(4) 0.029(2) Uani 1 1 d . . . . .
C115 C 0.6175(5) 0.1715(9) 0.4083(4) 0.027(2) Uani 1 1 d . . . . .
C116 C 0.6458(5) 0.0940(8) 0.3835(4) 0.0258(19) Uani 1 1 d . . . . .
C117 C 0.6038(5) -0.2609(9) 0.3712(5) 0.034(2) Uani 1 1 d . . . . .
H117 H 0.5793 -0.2284 0.3900 0.041 Uiso 1 1 calc R U . . .
C118 C 0.6030(5) -0.3716(10) 0.3626(5) 0.040(3) Uani 1 1 d . . . . .
H118 H 0.5779 -0.4169 0.3765 0.048 Uiso 1 1 calc R U . . .
C119 C 0.6379(6) -0.4191(10) 0.3341(5) 0.042(3) Uani 1 1 d . . . . .
H119 H 0.6350 -0.4956 0.3281 0.050 Uiso 1 1 calc R U . . .
C120 C 0.6761(5) -0.3586(10) 0.3147(5) 0.038(2) Uani 1 1 d . . . . .
H120 H 0.7003 -0.3920 0.2959 0.045 Uiso 1 1 calc R U . . .
C121 C 0.8790(6) -0.2211(13) 0.2568(5) 0.050(3) Uani 1 1 d . . . . .
H121 H 0.8553 -0.2871 0.2515 0.060 Uiso 1 1 calc R U . . .
C122 C 0.9370(7) -0.2132(15) 0.2484(5) 0.057(4) Uani 1 1 d . . . . .
H122 H 0.9533 -0.2766 0.2372 0.069 Uiso 1 1 calc R U . . .
C123 C 0.9714(7) -0.1196(16) 0.2553(6) 0.061(5) Uani 1 1 d . . . . .
H123 H 1.0112 -0.1203 0.2497 0.073 Uiso 1 1 calc R U . . .
C124 C 0.9501(5) -0.0226(14) 0.2704(5) 0.051(4) Uani 1 1 d . . . . .
H124 H 0.9738 0.0432 0.2744 0.061 Uiso 1 1 calc R U . . .
C125 C 0.9114(6) 0.4058(14) 0.3217(5) 0.053(4) Uani 1 1 d . . . . .
H125 H 0.9413 0.3714 0.3087 0.063 Uiso 1 1 calc R U . . .
C126 C 0.9142(6) 0.5157(13) 0.3306(6) 0.056(4) Uani 1 1 d . . . . .
H126 H 0.9459 0.5577 0.3230 0.067 Uiso 1 1 calc R U . . .
C127 C 0.8735(7) 0.5652(14) 0.3496(6) 0.056(4) Uani 1 1 d . . . . .
H127 H 0.8764 0.6421 0.3546 0.068 Uiso 1 1 calc R U . . .
C128 C 0.8259(6) 0.5070(12) 0.3628(5) 0.046(3) Uani 1 1 d . . . . .
H128 H 0.7980 0.5418 0.3777 0.055 Uiso 1 1 calc R U . . .
C129 C 0.6330(5) 0.3650(9) 0.4332(4) 0.033(2) Uani 1 1 d . . . . .
H129 H 0.6549 0.4321 0.4350 0.040 Uiso 1 1 calc R U . . .
C130 C 0.5850(6) 0.3557(10) 0.4534(5) 0.040(3) Uani 1 1 d . . . . .
H130 H 0.5729 0.4177 0.4690 0.048 Uiso 1 1 calc R U . . .
C131 C 0.5529(5) 0.2560(10) 0.4515(4) 0.037(2) Uani 1 1 d . . . . .
H131 H 0.5193 0.2527 0.4657 0.045 Uiso 1 1 calc R U . . .
C132 C 0.5686(5) 0.1636(10) 0.4299(4) 0.033(2) Uani 1 1 d . . . . .
H132 H 0.5471 0.0966 0.4295 0.040 Uiso 1 1 calc R U . . .
Ir Ir 0.64388(2) 0.16311(3) 0.20737(2) 0.02531(11) Uani 1 1 d . . . . .
I1 I 0.70374(4) 0.35854(7) 0.22259(4) 0.0538(2) Uani 1 1 d . . . . .
I2 I 0.73158(3) 0.08967(7) 0.16733(3) 0.03832(19) Uani 1 1 d . . . . .
C201 C 0.5523(5) 0.1400(11) 0.2173(4) 0.038(3) Uani 1 1 d . . . . .
C202 C 0.5607(5) 0.0544(10) 0.1841(5) 0.039(3) Uani 1 1 d . . . . .
C203 C 0.5634(5) 0.1032(10) 0.1375(5) 0.036(2) Uani 1 1 d . . . . .
C204 C 0.5600(5) 0.2197(10) 0.1413(4) 0.034(2) Uani 1 1 d . . . . .
C205 C 0.5521(5) 0.2420(11) 0.1918(5) 0.039(3) Uani 1 1 d . . . . .
C206 C 0.5342(6) 0.1230(16) 0.2668(5) 0.062(5) Uani 1 1 d . . . . .
H20A H 0.5314 0.1939 0.2827 0.093 Uiso 1 1 calc R U . . .
H20B H 0.5668 0.0783 0.2926 0.093 Uiso 1 1 calc R U . . .
H20C H 0.4929 0.0860 0.2568 0.093 Uiso 1 1 calc R U . . .
C207 C 0.5575(7) -0.0659(12) 0.1926(7) 0.060(4) Uani 1 1 d . . . . .
H20D H 0.5561 -0.0794 0.2282 0.090 Uiso 1 1 calc R U . . .
H20E H 0.5954 -0.1011 0.1892 0.090 Uiso 1 1 calc R U . . .
H20F H 0.5191 -0.0958 0.1659 0.090 Uiso 1 1 calc R U . . .
C208 C 0.5657(6) 0.0468(13) 0.0879(5) 0.052(3) Uani 1 1 d . . . . .
H20G H 0.5669 0.1017 0.0617 0.078 Uiso 1 1 calc R U . . .
H20H H 0.5277 0.0011 0.0729 0.078 Uiso 1 1 calc R U . . .
H20I H 0.6040 0.0011 0.0970 0.078 Uiso 1 1 calc R U . . .
C209 C 0.5581(7) 0.3020(12) 0.0996(6) 0.057(4) Uani 1 1 d . . . . .
H20J H 0.5643 0.2651 0.0693 0.085 Uiso 1 1 calc R U . . .
H20K H 0.5922 0.3557 0.1144 0.085 Uiso 1 1 calc R U . . .
H20L H 0.5167 0.3390 0.0878 0.085 Uiso 1 1 calc R U . . .
C210 C 0.5398(6) 0.3524(13) 0.2119(7) 0.061(4) Uani 1 1 d . . . . .
H21A H 0.5369 0.3442 0.2474 0.092 Uiso 1 1 calc R U . . .
H21B H 0.4996 0.3823 0.1875 0.092 Uiso 1 1 calc R U . . .
H21C H 0.5748 0.4021 0.2137 0.092 Uiso 1 1 calc R U . . .
Co Co 0.85791(6) 0.39908(11) 0.06223(5) 0.0257(3) Uani 1 1 d D . . . .
C301 C 0.7640(2) 0.3526(4) 0.02399(19) 0.031(2) Uani 1 1 d G . . . .
C302 C 0.8062(2) 0.2780(3) 0.0127(2) 0.041(3) Uani 1 1 d G . . . .
C303 C 0.8431(2) 0.3366(4) -0.0122(2) 0.041(3) Uani 1 1 d G . . . .
C304 C 0.8236(2) 0.4475(4) -0.0162(2) 0.038(3) Uani 1 1 d G . . . .
C305 C 0.7747(2) 0.4574(3) 0.0061(2) 0.032(2) Uani 1 1 d G . . . .
C306 C 0.7161(3) 0.3253(6) 0.0504(3) 0.046(3) Uani 1 1 d G . . . .
H30A H 0.7184 0.2473 0.0587 0.069 Uiso 1 1 calc R U . . .
H30B H 0.6730 0.3434 0.0263 0.069 Uiso 1 1 calc R U . . .
H30C H 0.7257 0.3676 0.0832 0.069 Uiso 1 1 calc R U . . .
C307 C 0.8111(4) 0.1574(4) 0.0249(3) 0.063(4) Uani 1 1 d G . . . .
H30D H 0.8440 0.1249 0.0130 0.094 Uiso 1 1 calc R U . . .
H30E H 0.7700 0.1224 0.0064 0.094 Uiso 1 1 calc R U . . .
H30F H 0.8226 0.1467 0.0633 0.094 Uiso 1 1 calc R U . . .
C308 C 0.8940(3) 0.2894(6) -0.0310(3) 0.065(5) Uani 1 1 d G . . . .
H30G H 0.8980 0.2110 -0.0234 0.097 Uiso 1 1 calc R U . . .
H30H H 0.9348 0.3254 -0.0124 0.097 Uiso 1 1 calc R U . . .
H30I H 0.8822 0.3012 -0.0694 0.097 Uiso 1 1 calc R U . . .
C309 C 0.8502(4) 0.5389(5) -0.0401(3) 0.055(4) Uani 1 1 d G . . . .
H30J H 0.8834 0.5101 -0.0526 0.083 Uiso 1 1 calc R U . . .
H30K H 0.8685 0.5950 -0.0131 0.083 Uiso 1 1 calc R U . . .
H30L H 0.8159 0.5708 -0.0701 0.083 Uiso 1 1 calc R U . . .
C310 C 0.7402(3) 0.5611(4) 0.0102(3) 0.046(3) Uani 1 1 d G . . . .
H31A H 0.7567 0.6217 -0.0051 0.069 Uiso 1 1 calc R U . . .
H31B H 0.7471 0.5765 0.0476 0.069 Uiso 1 1 calc R U . . .
H31C H 0.6944 0.5523 -0.0093 0.069 Uiso 1 1 calc R U . . .
C311 C 0.8928(5) 0.3480(8) 0.1411(4) 0.033(7) Uani 0.49(2) 1 d G . P A 1
C312 C 0.9413(5) 0.3335(10) 0.1186(5) 0.030(6) Uani 0.49(2) 1 d G . P A 1
C313 C 0.9544(5) 0.4367(12) 0.1007(4) 0.036(8) Uani 0.49(2) 1 d G . P A 1
C314 C 0.9141(6) 0.5150(9) 0.1121(4) 0.027(6) Uani 0.49(2) 1 d G . P A 1
C315 C 0.8760(5) 0.4602(9) 0.1370(4) 0.026(6) Uani 0.49(2) 1 d G . P A 1
C316 C 0.8641(9) 0.2596(12) 0.1650(7) 0.058(9) Uani 0.49(2) 1 d G . P A 1
H31D H 0.8842 0.1895 0.1628 0.087 Uiso 0.49(2) 1 calc R U P A 1
H31E H 0.8182 0.2550 0.1455 0.087 Uiso 0.49(2) 1 calc R U P A 1
H31F H 0.8714 0.2769 0.2024 0.087 Uiso 0.49(2) 1 calc R U P A 1
C317 C 0.9732(8) 0.2270(13) 0.1145(8) 0.065(10) Uani 0.49(2) 1 d G . P A 1
H31G H 0.9554 0.1683 0.1299 0.098 Uiso 0.49(2) 1 calc R U P A 1
H31H H 1.0192 0.2328 0.1340 0.098 Uiso 0.49(2) 1 calc R U P A 1
H31I H 0.9659 0.2109 0.0771 0.098 Uiso 0.49(2) 1 calc R U P A 1
C318 C 1.0028(7) 0.459(2) 0.0742(6) 0.077(14) Uani 0.49(2) 1 d G . P A 1
H31J H 1.0024 0.5372 0.0658 0.116 Uiso 0.49(2) 1 calc R U P A 1
H31K H 0.9921 0.4167 0.0413 0.116 Uiso 0.49(2) 1 calc R U P A 1
H31L H 1.0454 0.4386 0.0982 0.116 Uiso 0.49(2) 1 calc R U P A 1
C319 C 0.9120(11) 0.6354(9) 0.0998(7) 0.12(2) Uani 0.49(2) 1 d G . P A 1
H31M H 0.8800 0.6709 0.1118 0.180 Uiso 0.49(2) 1 calc R U P A 1
H31N H 0.9007 0.6458 0.0614 0.180 Uiso 0.49(2) 1 calc R U P A 1
H31O H 0.9540 0.6677 0.1183 0.180 Uiso 0.49(2) 1 calc R U P A 1
C320 C 0.8263(7) 0.5120(15) 0.1559(7) 0.062(9) Uani 0.49(2) 1 d G . P A 1
H32A H 0.8241 0.5904 0.1484 0.093 Uiso 0.49(2) 1 calc R U P A 1
H32B H 0.8379 0.5006 0.1943 0.093 Uiso 0.49(2) 1 calc R U P A 1
H32C H 0.7846 0.4787 0.1374 0.093 Uiso 0.49(2) 1 calc R U P A 1
C321 C 0.9064(4) 0.3324(6) 0.1356(3) 0.031(6) Uani 0.51(2) 1 d DG . P A 2
C322 C 0.9501(3) 0.3696(7) 0.1114(4) 0.033(6) Uani 0.51(2) 1 d DG . P A 2
C323 C 0.9403(4) 0.4834(7) 0.1020(4) 0.028(6) Uani 0.51(2) 1 d DG . P A 2
C324 C 0.8906(5) 0.5164(5) 0.1204(4) 0.028(6) Uani 0.51(2) 1 d DG . P A 2
C325 C 0.8696(4) 0.4230(8) 0.1411(3) 0.041(8) Uani 0.51(2) 1 d DG . P A 2
C326 C 0.9002(7) 0.2167(8) 0.1524(5) 0.044(7) Uani 0.51(2) 1 d G . P A 2
H32D H 0.9312 0.1702 0.1441 0.066 Uiso 0.51(2) 1 calc R U P A 2
H32E H 0.8569 0.1900 0.1333 0.066 Uiso 0.51(2) 1 calc R U P A 2
H32F H 0.9084 0.2148 0.1908 0.066 Uiso 0.51(2) 1 calc R U P A 2
C327 C 0.9985(4) 0.3005(12) 0.0980(6) 0.052(8) Uani 0.51(2) 1 d G . P A 2
H32G H 0.9953 0.2249 0.1087 0.078 Uiso 0.51(2) 1 calc R U P A 2
H32H H 1.0415 0.3283 0.1171 0.078 Uiso 0.51(2) 1 calc R U P A 2
H32I H 0.9900 0.3036 0.0597 0.078 Uiso 0.51(2) 1 calc R U P A 2
C328 C 0.9764(6) 0.5563(11) 0.0769(6) 0.051(8) Uani 0.51(2) 1 d G . P A 2
H32J H 0.9603 0.6311 0.0751 0.077 Uiso 0.51(2) 1 calc R U P A 2
H32K H 0.9705 0.5303 0.0409 0.077 Uiso 0.51(2) 1 calc R U P A 2
H32L H 1.0220 0.5550 0.0984 0.077 Uiso 0.51(2) 1 calc R U P A 2
C329 C 0.8646(8) 0.6306(6) 0.1182(6) 0.058(9) Uani 0.51(2) 1 d G . P A 2
H32M H 0.8874 0.6795 0.1020 0.086 Uiso 0.51(2) 1 calc R U P A 2
H32N H 0.8704 0.6555 0.1543 0.086 Uiso 0.51(2) 1 calc R U P A 2
H32O H 0.8190 0.6308 0.0969 0.086 Uiso 0.51(2) 1 calc R U P A 2
C330 C 0.8174(6) 0.4207(15) 0.1649(4) 0.051(8) Uani 0.51(2) 1 d G . P A 2
H33A H 0.7998 0.4941 0.1639 0.077 Uiso 0.51(2) 1 calc R U P A 2
H33B H 0.8350 0.3955 0.2018 0.077 Uiso 0.51(2) 1 calc R U P A 2
H33C H 0.7836 0.3708 0.1443 0.077 Uiso 0.51(2) 1 calc R U P A 2
Cl1 Cl 0.6041(2) 0.8066(3) 0.00297(13) 0.0637(10) Uani 1 1 d D . . . .
Cl2 Cl 0.57341(17) 0.5634(3) 0.02339(14) 0.0595(9) Uani 1 1 d D . . . .
C1S C 0.6370(3) 0.7497(3) 0.06640(17) 0.040(3) Uani 1 1 d DG . . . .
C2S C 0.6235(3) 0.6424(3) 0.07543(17) 0.039(3) Uani 1 1 d DG . . . .
C3S C 0.6494(4) 0.5977(4) 0.12605(19) 0.059(4) Uani 1 1 d DG . . . .
H3S H 0.6401 0.5244 0.1322 0.071 Uiso 1 1 calc R U . . .
C4S C 0.6889(4) 0.6605(5) 0.16764(18) 0.068(5) Uani 1 1 d DG . . . .
H4S H 0.7066 0.6300 0.2022 0.082 Uiso 1 1 calc R U . . .
C5S C 0.7024(4) 0.7678(5) 0.15862(19) 0.061(4) Uani 1 1 d DG . . . .
H5S H 0.7294 0.8107 0.1870 0.074 Uiso 1 1 calc R U . . .
C6S C 0.6765(4) 0.8124(4) 0.1080(2) 0.048(3) Uani 1 1 d DG . . . .
H6S H 0.6858 0.8858 0.1018 0.058 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0798(2) 0.3405(6) 0.52199(19) 0.0812(18) Uani 0.848(9) 1 d D U P B 1
Cl4 Cl 0.2283(2) 0.3328(5) 0.5447(2) 0.087(2) Uani 0.848(9) 1 d D U P B 1
C11S C 0.1103(2) 0.3737(9) 0.4720(2) 0.047(3) Uani 0.848(9) 1 d DG U P B 1
C12S C 0.1754(2) 0.3667(9) 0.4815(2) 0.054(3) Uani 0.848(9) 1 d DG U P B 1
C13S C 0.1990(3) 0.3890(11) 0.4409(3) 0.066(3) Uani 0.848(9) 1 d DG U P B 1
H13S H 0.2435 0.3841 0.4474 0.079 Uiso 0.848(9) 1 calc R U P B 1
C14S C 0.1575(4) 0.4183(12) 0.3908(3) 0.077(4) Uani 0.848(9) 1 d DG U P B 1
H14S H 0.1736 0.4335 0.3630 0.093 Uiso 0.848(9) 1 calc R U P B 1
C15S C 0.0923(4) 0.4253(11) 0.3813(2) 0.059(3) Uani 0.848(9) 1 d DG U P B 1
H15S H 0.0639 0.4454 0.3471 0.071 Uiso 0.848(9) 1 calc R U P B 1
C16S C 0.0688(3) 0.4031(10) 0.4219(2) 0.056(3) Uani 0.848(9) 1 d DG U P B 1
H16S H 0.0242 0.4079 0.4155 0.068 Uiso 0.848(9) 1 calc R U P B 1
Cl5 Cl 0.2413(9) 0.357(2) 0.5049(10) 0.081(9) Uani 0.152(9) 1 d D U P B 2
Cl6 Cl 0.1658(13) 0.423(4) 0.3860(9) 0.085(6) Uani 0.152(9) 1 d D U P B 2
C21S C 0.1584(9) 0.371(5) 0.4825(10) 0.059(5) Uani 0.152(9) 1 d DG U P B 2
C22S C 0.1255(9) 0.405(5) 0.4309(10) 0.064(7) Uani 0.152(9) 1 d DG U P B 2
C23S C 0.0597(10) 0.419(6) 0.4138(14) 0.061(5) Uani 0.152(9) 1 d DG U P B 2
H23S H 0.0372 0.4425 0.3785 0.073 Uiso 0.152(9) 1 calc R U P B 2
C24S C 0.0268(10) 0.398(6) 0.4484(17) 0.066(9) Uani 0.152(9) 1 d DG U P B 2
H24S H -0.0182 0.4077 0.4367 0.079 Uiso 0.152(9) 1 calc R U P B 2
C25S C 0.0597(13) 0.364(6) 0.5000(16) 0.068(9) Uani 0.152(9) 1 d DG U P B 2
H25S H 0.0372 0.3497 0.5237 0.082 Uiso 0.152(9) 1 calc R U P B 2
C26S C 0.1255(13) 0.350(6) 0.5171(13) 0.069(9) Uani 0.152(9) 1 d DG U P B 2
H26S H 0.1479 0.3263 0.5524 0.083 Uiso 0.152(9) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn N3 2.181(8) . ?
Sn N2 2.186(8) . ?
Sn N1 2.192(8) . ?
Sn N4 2.197(8) . ?
Sn Ir 2.5932(7) . ?
N1 C101 1.381(12) . ?
N1 C104 1.383(13) . ?
N2 C108 1.376(13) . ?
N2 C105 1.384(15) . ?
N3 C112 1.386(14) . ?
N3 C109 1.401(12) . ?
N4 C113 1.377(14) . ?
N4 C116 1.387(12) . ?
N5 C101 1.311(13) . ?
N5 C116 1.343(14) . ?
N6 C104 1.328(13) . ?
N6 C105 1.336(16) . ?
N7 C109 1.309(15) . ?
N7 C108 1.345(16) . ?
N8 C112 1.298(14) . ?
N8 C113 1.344(13) . ?
C101 C102 1.468(15) . ?
C102 C103 1.381(15) . ?
C102 C117 1.404(15) . ?
C103 C120 1.411(16) . ?
C103 C104 1.445(16) . ?
C105 C106 1.455(13) . ?
C106 C107 1.384(19) . ?
C106 C121 1.417(17) . ?
C107 C124 1.403(14) . ?
C107 C108 1.428(16) . ?
C109 C110 1.452(18) . ?
C110 C125 1.379(16) . ?
C110 C111 1.388(17) . ?
C111 C128 1.381(19) . ?
C111 C112 1.468(14) . ?
C113 C114 1.430(13) . ?
C114 C115 1.413(14) . ?
C114 C129 1.414(15) . ?
C115 C132 1.405(13) . ?
C115 C116 1.427(14) . ?
C117 C118 1.376(17) . ?
C118 C119 1.393(19) . ?
C119 C120 1.362(18) . ?
C121 C122 1.393(19) . ?
C122 C123 1.36(2) . ?
C123 C124 1.39(2) . ?
C125 C126 1.37(2) . ?
C126 C127 1.33(2) . ?
C127 C128 1.423(17) . ?
C129 C130 1.361(16) . ?
C130 C131 1.409(18) . ?
C131 C132 1.372(16) . ?
Ir C201 2.170(10) . ?
Ir C205 2.173(10) . ?
Ir C202 2.194(11) . ?
Ir C204 2.199(10) . ?
Ir C203 2.225(11) . ?
Ir I2 2.6920(8) . ?
Ir I1 2.7050(9) . ?
C201 C205 1.424(18) . ?
C201 C202 1.430(18) . ?
C201 C206 1.528(16) . ?
C202 C203 1.404(16) . ?
C202 C207 1.498(18) . ?
C203 C204 1.436(17) . ?
C203 C208 1.515(16) . ?
C204 C205 1.449(16) . ?
C204 C209 1.496(16) . ?
C205 C210 1.517(18) . ?
Co C315 2.045(10) . ?
Co C303 2.053(5) . ?
Co C314 2.054(10) . ?
Co C322 2.057(6) . ?
Co C323 2.058(6) . ?
Co C321 2.058(6) . ?
Co C302 2.059(5) . ?
Co C324 2.059(6) . ?
Co C325 2.059(6) . ?
Co C304 2.061(5) . ?
Co C301 2.072(5) . ?
Co C305 2.073(5) . ?
C301 C302 1.4200 . ?
C301 C305 1.4200 . ?
C301 C306 1.5095 . ?
C302 C303 1.4200 . ?
C302 C307 1.5095 . ?
C303 C304 1.4200 . ?
C303 C308 1.5095 . ?
C304 C305 1.4200 . ?
C304 C309 1.5095 . ?
C305 C310 1.5095 . ?
C311 C315 1.4200 . ?
C311 C312 1.4200 . ?
C311 C316 1.5095 . ?
C312 C313 1.4200 . ?
C312 C317 1.5095 . ?
C313 C314 1.4200 . ?
C313 C318 1.5095 . ?
C314 C315 1.4200 . ?
C314 C319 1.5095 . ?
C315 C320 1.5095 . ?
C321 C322 1.4200 . ?
C321 C325 1.4200 . ?
C321 C326 1.5095 . ?
C322 C323 1.4200 . ?
C322 C327 1.5095 . ?
C323 C324 1.4200 . ?
C323 C328 1.5095 . ?
C324 C325 1.4200 . ?
C324 C329 1.5095 . ?
C325 C330 1.5095 . ?
Cl1 C1S 1.748(4) . ?
Cl2 C2S 1.748(4) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C11S 1.748(4) . ?
Cl4 C12S 1.748(4) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.748(4) . ?
Cl6 C22S 1.748(4) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?

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
N3 Sn N2 78.9(3) . . ?
N3 Sn N1 128.2(3) . . ?
N2 Sn N1 79.1(3) . . ?
N3 Sn N4 78.6(3) . . ?
N2 Sn N4 127.4(3) . . ?
N1 Sn N4 78.9(3) . . ?
N3 Sn Ir 112.7(2) . . ?
N2 Sn Ir 117.2(2) . . ?
N1 Sn Ir 119.1(2) . . ?
N4 Sn Ir 115.2(2) . . ?
C101 N1 C104 108.6(8) . . ?
C101 N1 Sn 125.7(7) . . ?
C104 N1 Sn 122.8(7) . . ?
C108 N2 C105 108.7(9) . . ?
C108 N2 Sn 124.6(8) . . ?
C105 N2 Sn 121.8(7) . . ?
C112 N3 C109 108.9(9) . . ?
C112 N3 Sn 120.5(6) . . ?
C109 N3 Sn 121.9(7) . . ?
C113 N4 C116 109.2(8) . . ?
C113 N4 Sn 121.1(6) . . ?
C116 N4 Sn 124.5(7) . . ?
C101 N5 C116 122.3(8) . . ?
C104 N6 C105 121.2(10) . . ?
C109 N7 C108 122.9(9) . . ?
C112 N8 C113 122.5(10) . . ?
N5 C101 N1 128.9(10) . . ?
N5 C101 C102 123.0(9) . . ?
N1 C101 C102 108.1(9) . . ?
C103 C102 C117 122.3(10) . . ?
C103 C102 C101 106.9(9) . . ?
C117 C102 C101 130.8(10) . . ?
C102 C103 C120 119.8(10) . . ?
C102 C103 C104 107.6(10) . . ?
C120 C103 C104 132.6(10) . . ?
N6 C104 N1 128.6(10) . . ?
N6 C104 C103 122.4(10) . . ?
N1 C104 C103 108.8(9) . . ?
N6 C105 N2 129.5(9) . . ?
N6 C105 C106 122.9(10) . . ?
N2 C105 C106 107.4(10) . . ?
C107 C106 C121 121.4(11) . . ?
C107 C106 C105 107.6(10) . . ?
C121 C106 C105 131.0(12) . . ?
C106 C107 C124 121.7(12) . . ?
C106 C107 C108 107.1(9) . . ?
C124 C107 C108 131.2(14) . . ?
N7 C108 N2 127.3(10) . . ?
N7 C108 C107 123.4(10) . . ?
N2 C108 C107 109.3(11) . . ?
N7 C109 N3 128.0(11) . . ?
N7 C109 C110 123.8(10) . . ?
N3 C109 C110 108.2(10) . . ?
C125 C110 C111 119.4(13) . . ?
C125 C110 C109 133.0(13) . . ?
C111 C110 C109 107.5(9) . . ?
C128 C111 C110 122.2(10) . . ?
C128 C111 C112 130.2(11) . . ?
C110 C111 C112 107.6(11) . . ?
N8 C112 N3 128.3(9) . . ?
N8 C112 C111 123.8(11) . . ?
N3 C112 C111 107.8(9) . . ?
N8 C113 N4 128.1(9) . . ?
N8 C113 C114 123.6(10) . . ?
N4 C113 C114 108.2(9) . . ?
C115 C114 C129 120.6(9) . . ?
C115 C114 C113 107.2(9) . . ?
C129 C114 C113 132.1(10) . . ?
C132 C115 C114 120.3(10) . . ?
C132 C115 C116 132.7(10) . . ?
C114 C115 C116 106.9(8) . . ?
N5 C116 N4 127.9(9) . . ?
N5 C116 C115 123.9(9) . . ?
N4 C116 C115 108.3(9) . . ?
C118 C117 C102 116.5(11) . . ?
C117 C118 C119 121.8(11) . . ?
C120 C119 C118 121.7(11) . . ?
C119 C120 C103 118.0(11) . . ?
C122 C121 C106 115.2(15) . . ?
C123 C122 C121 123.4(14) . . ?
C122 C123 C124 121.9(12) . . ?
C123 C124 C107 116.4(15) . . ?
C126 C125 C110 119.3(14) . . ?
C127 C126 C125 121.3(12) . . ?
C126 C127 C128 122.2(15) . . ?
C111 C128 C127 115.4(13) . . ?
C130 C129 C114 118.0(11) . . ?
C129 C130 C131 121.2(11) . . ?
C132 C131 C130 122.0(10) . . ?
C131 C132 C115 117.7(10) . . ?
C201 Ir C205 38.3(5) . . ?
C201 Ir C202 38.2(5) . . ?
C205 Ir C202 64.2(5) . . ?
C201 Ir C204 64.1(4) . . ?
C205 Ir C204 38.7(4) . . ?
C202 Ir C204 63.9(4) . . ?
C201 Ir C203 62.5(4) . . ?
C205 Ir C203 63.3(4) . . ?
C202 Ir C203 37.0(4) . . ?
C204 Ir C203 37.9(4) . . ?
C201 Ir Sn 99.5(3) . . ?
C205 Ir Sn 125.2(3) . . ?
C202 Ir Sn 106.6(3) . . ?
C204 Ir Sn 163.0(3) . . ?
C203 Ir Sn 140.2(3) . . ?
C201 Ir I2 148.4(4) . . ?
C205 Ir I2 147.1(3) . . ?
C202 Ir I2 110.1(4) . . ?
C204 Ir I2 108.6(3) . . ?
C203 Ir I2 92.4(3) . . ?
Sn Ir I2 87.67(2) . . ?
C201 Ir I1 122.3(4) . . ?
C205 Ir I1 91.1(4) . . ?
C202 Ir I1 155.0(3) . . ?
C204 Ir I1 94.7(3) . . ?
C203 Ir I1 129.3(3) . . ?
Sn Ir I1 90.54(3) . . ?
I2 Ir I1 88.09(3) . . ?
C205 C201 C202 108.9(10) . . ?
C205 C201 C206 125.4(13) . . ?
C202 C201 C206 124.8(13) . . ?
C205 C201 Ir 71.0(6) . . ?
C202 C201 Ir 71.8(6) . . ?
C206 C201 Ir 131.8(8) . . ?
C203 C202 C201 107.2(11) . . ?
C203 C202 C207 125.0(13) . . ?
C201 C202 C207 127.2(12) . . ?
C203 C202 Ir 72.7(6) . . ?
C201 C202 Ir 70.0(6) . . ?
C207 C202 Ir 129.4(9) . . ?
C202 C203 C204 109.9(11) . . ?
C202 C203 C208 127.6(12) . . ?
C204 C203 C208 122.4(11) . . ?
C202 C203 Ir 70.3(6) . . ?
C204 C203 Ir 70.1(6) . . ?
C208 C203 Ir 128.8(8) . . ?
C203 C204 C205 106.3(10) . . ?
C203 C204 C209 127.3(11) . . ?
C205 C204 C209 126.1(12) . . ?
C203 C204 Ir 72.1(6) . . ?
C205 C204 Ir 69.7(6) . . ?
C209 C204 Ir 127.6(8) . . ?
C201 C205 C204 107.6(11) . . ?
C201 C205 C210 125.7(12) . . ?
C204 C205 C210 126.5(13) . . ?
C201 C205 Ir 70.8(6) . . ?
C204 C205 Ir 71.6(6) . . ?
C210 C205 Ir 127.1(8) . . ?
C315 Co C303 178.0(3) . . ?
C315 Co C314 40.53(19) . . ?
C303 Co C314 138.3(4) . . ?
C303 Co C322 110.3(3) . . ?
C303 Co C323 120.4(3) . . ?
C322 Co C323 40.37(12) . . ?
C303 Co C321 129.4(3) . . ?
C322 Co C321 40.37(13) . . ?
C323 Co C321 67.9(2) . . ?
C315 Co C302 140.6(4) . . ?
C303 Co C302 40.40(9) . . ?
C314 Co C302 176.8(4) . . ?
C322 Co C302 120.0(3) . . ?
C323 Co C302 153.9(3) . . ?
C321 Co C302 108.8(3) . . ?
C303 Co C324 153.0(3) . . ?
C322 Co C324 67.9(2) . . ?
C323 Co C324 40.35(13) . . ?
C321 Co C324 67.8(2) . . ?
C302 Co C324 164.6(3) . . ?
C303 Co C325 166.1(3) . . ?
C322 Co C325 67.9(2) . . ?
C323 Co C325 67.8(2) . . ?
C321 Co C325 40.35(13) . . ?
C302 Co C325 127.5(3) . . ?
C324 Co C325 40.33(13) . . ?
C315 Co C304 140.6(4) . . ?
C303 Co C304 40.38(9) . . ?
C314 Co C304 113.1(3) . . ?
C322 Co C304 129.9(3) . . ?
C323 Co C304 109.6(3) . . ?
C321 Co C304 167.6(3) . . ?
C302 Co C304 67.78(13) . . ?
C324 Co C304 118.7(3) . . ?
C325 Co C304 151.2(3) . . ?
C315 Co C301 114.1(3) . . ?
C303 Co C301 67.70(13) . . ?
C314 Co C301 143.0(4) . . ?
C322 Co C301 152.5(3) . . ?
C323 Co C301 165.0(3) . . ?
C321 Co C301 118.2(3) . . ?
C302 Co C301 40.21(9) . . ?
C324 Co C301 126.9(3) . . ?
C325 Co C301 107.2(3) . . ?
C304 Co C301 67.55(13) . . ?
C315 Co C305 114.1(3) . . ?
C303 Co C305 67.68(13) . . ?
C314 Co C305 115.2(4) . . ?
C322 Co C305 166.8(3) . . ?
C323 Co C305 128.3(3) . . ?
C321 Co C305 151.0(3) . . ?
C302 Co C305 67.56(12) . . ?
C324 Co C305 107.6(3) . . ?
C325 Co C305 117.4(3) . . ?
C304 Co C305 40.18(9) . . ?
C301 Co C305 40.08(8) . . ?
C302 C301 C305 108.0 . . ?
C302 C301 C306 126.0 . . ?
C305 C301 C306 126.0 . . ?
C302 C301 Co 69.44(17) . . ?
C305 C301 Co 70.00(17) . . ?
C306 C301 Co 126.13(16) . . ?
C301 C302 C303 108.0 . . ?
C301 C302 C307 126.0 . . ?
C303 C302 C307 126.0 . . ?
C301 C302 Co 70.35(17) . . ?
C303 C302 Co 69.56(17) . . ?
C307 C302 Co 125.67(16) . . ?
C304 C303 C302 108.0 . . ?
C304 C303 C308 126.0 . . ?
C302 C303 C308 126.0 . . ?
C304 C303 Co 70.12(17) . . ?
C302 C303 Co 70.04(17) . . ?
C308 C303 Co 125.42(15) . . ?
C305 C304 C303 108.0 . . ?
C305 C304 C309 126.0 . . ?
C303 C304 C309 126.0 . . ?
C305 C304 Co 70.34(16) . . ?
C303 C304 Co 69.50(17) . . ?
C309 C304 Co 125.74(15) . . ?
C304 C305 C301 108.0 . . ?
C304 C305 C310 126.0 . . ?
C301 C305 C310 126.0 . . ?
C304 C305 Co 69.48(17) . . ?
C301 C305 Co 69.92(17) . . ?
C310 C305 Co 126.17(16) . . ?
C315 C311 C312 108.0 . . ?
C315 C311 C316 126.0 . . ?
C312 C311 C316 126.0 . . ?
C315 C311 Co 68.5(4) . . ?
C312 C311 Co 71.3(4) . . ?
C316 C311 Co 125.7(3) . . ?
C311 C312 C313 108.0 . . ?
C311 C312 C317 126.0 . . ?
C313 C312 C317 126.0 . . ?
C311 C312 Co 69.1(4) . . ?
C313 C312 Co 69.7(4) . . ?
C317 C312 Co 126.8(3) . . ?
C314 C313 C312 108.0 . . ?
C314 C313 C318 126.0 . . ?
C312 C313 C318 126.0 . . ?
C314 C313 Co 68.5(4) . . ?
C312 C313 Co 70.9(4) . . ?
C318 C313 Co 126.2(3) . . ?
C315 C314 C313 108.0 . . ?
C315 C314 C319 126.0 . . ?
C313 C314 C319 126.0 . . ?
C315 C314 Co 69.4(4) . . ?
C313 C314 Co 71.5(4) . . ?
C319 C314 Co 124.7(3) . . ?
C314 C315 C311 108.0 . . ?
C314 C315 C320 126.0 . . ?
C311 C315 C320 126.0 . . ?
C314 C315 Co 70.1(4) . . ?
C311 C315 Co 71.2(4) . . ?
C320 C315 Co 124.3(3) . . ?
C322 C321 C325 108.0 . . ?
C322 C321 C326 126.0 . . ?
C325 C321 C326 126.0 . . ?
C322 C321 Co 69.78(11) . . ?
C325 C321 Co 69.88(12) . . ?
C326 C321 Co 125.92(15) . . ?
C321 C322 C323 108.0 . . ?
C321 C322 C327 126.0 . . ?
C323 C322 C327 126.0 . . ?
C321 C322 Co 69.85(12) . . ?
C323 C322 Co 69.85(12) . . ?
C327 C322 Co 125.88(15) . . ?
C322 C323 C324 108.0 . . ?
C322 C323 C328 126.0 . . ?
C324 C323 C328 126.0 . . ?
C322 C323 Co 69.78(12) . . ?
C324 C323 Co 69.88(12) . . ?
C328 C323 Co 125.92(15) . . ?
C325 C324 C323 108.0 . . ?
C325 C324 C329 126.0 . . ?
C323 C324 C329 126.0 . . ?
C325 C324 Co 69.83(12) . . ?
C323 C324 Co 69.77(11) . . ?
C329 C324 Co 125.97(15) . . ?
C324 C325 C321 108.0 . . ?
C324 C325 C330 126.0 . . ?
C321 C325 C330 126.0 . . ?
C324 C325 Co 69.83(12) . . ?
C321 C325 Co 69.77(12) . . ?
C330 C325 Co 125.97(14) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.24(7) . . ?
C6S C1S Cl1 119.76(7) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.79(7) . . ?
C1S C2S Cl2 120.20(7) . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.40(16) . . ?
C16S C11S Cl3 119.55(16) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4 120.34(16) . . ?
C13S C12S Cl4 119.64(16) . . ?
C14S C13S C12S 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.32(19) . . ?
C26S C21S Cl5 119.65(18) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl6 120.2(2) . . ?
C23S C22S Cl6 119.7(2) . . ?
C24S C23S C22S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?

_refine_diff_density_max         14.257
_refine_diff_density_min         -3.606
_refine_diff_density_rms         0.259
# start Validation Reply Form
_vrf_PLAT097_DMCrPMCpIrI2SnPc2C6H4Cl2 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      14.26 eA-3  
RESPONSE: At 150K, there is still a significant disorder in the structure. 
There may be a slight disordering in the (C10H15)IrI2 group as well, 
and the residual electron density may be related to this disorder. 
There is a possibility of inaccurate accounting of absorption 
due to the large coefficient as well. 
On the other hand, along with the low quality of the crystal, 
the observed disorder in the structure leads to suppression of intensities 
at large diffraction angles. 
All these factors eventually lead to large fluctuations in the residual 
electron density near the heavy atoms of the structure.
;
# end Validation Reply Form

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_DMCpCrIr4CO11SnNc2C6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2265883'
loop_
_audit_author_name
_audit_author_address
'Salavat S. Khasanov'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2023-05-28 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Decamethylchromosenium salt of tin(II) naphthalocyanine coordinated Ir4(CO)11 cluster, dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C48 H24 N8 Sn, C11 O11 Ir4, C20 H30 Cr, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C91 H62 Cl4 Cr Ir4 N8 O11 Sn'
_chemical_formula_weight         2524.77

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'

_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                   16.1813(18)
_cell_length_b                   14.7119(8)
_cell_length_c                   37.959(2)
_cell_angle_alpha                109.856(5)
_cell_angle_beta                 98.694(7)
_cell_angle_gamma                95.271(7)
_cell_volume                     8301.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3883
_cell_measurement_theta_min      2.7300
_cell_measurement_theta_max      21.7070

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_F_000             4808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    7.006
_shelx_estimated_absorpt_T_min   0.336
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_T_min  0.93885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_reflns_number            63204
_diffrn_reflns_av_sigmaI/netI    0.4101
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             39142
_reflns_number_gt                14121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          'Refined as a 2-component perfect twin.,Twin'
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6149 17542 28110 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3851 17552 28110 nmt 0.9999 0.0000 -0.0001 0.2001 -1.0007 -0.0016 0.2427
0.0018 -1.0000
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9577° 
 around [0.99 0.10 0.12] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1768P)²]
 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         39142
_refine_ls_number_parameters     2088
_refine_ls_number_restraints     2985
_refine_ls_R_factor_all          0.2689
_refine_ls_R_factor_gt           0.1638
_refine_ls_wR_factor_ref         0.3897
_refine_ls_wR_factor_gt          0.3552
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT029_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.929 Why?  
RESPONSE: Crystal sample was tiny and low diffracting. Additionally 
crystal was twinned and major part of unique reflections was of overlapping 
ones. Measurement was time consuming, and 0.93 is what we could measure.
;
_vrf_PLAT213_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: Atom O403            has ADP max/min Ratio .....        7.8 prolat
RESPONSE: There is essential disorder in structure. Along with disordered 
DCB solvent molecules the Ir4(CO)11 groups show noteciable disorder: there 
are minor parts of the group orientations, and rigid body approximation for 
the group was used to keep the group configuration particularly for the CO 
ligands, notcounted residual electron density, due to these minor parts, 
affects the ADPs of CO ligands. Use of the minor parts in structure 
refinemnt was impractical due to low,  few percents, contribution and 
low quality of diffraction data. 
;
_vrf_PLAT026_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: Crystal sample was tiny and low diffracting. This low ratio
is caused by weak data beyond sin(theta)/lambda > 0.5 (i.e. low resolution).
;
_vrf_PLAT082_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: Crystal sample was tiny and low diffracting and sigma/intensity 
was high. Addtionally the minor structure disorder was not counted.  
;
_vrf_PLAT084_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: Crystal sample was tiny and low diffracting and sigma/intensity 
was high.  Addtionally the minor structure disorder was not counted. 
;
_vrf_PLAT097_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density 8.54 eA-3  
RESPONSE: Mostly it comes from the disorder of Ir4 groups. Additionally
there is heavy atom effect due to weak difracting of crystal sample.
;
_vrf_PLAT242_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of C404 Check 
RESPONSE:  There is essential disorder in structure. Along with disordered 
DCB solvent molecules the Ir4(CO)11 groups show noteciable disorder: there 
are minor parts of the group orientations, and rigid body approximation for 
the group was used to keep the group configuration particularly for the CO 
ligands, notcounted residual electron density, due to these minor parts, 
affects the ADPs of CO ligands. Use of the minor parts in structure refinemnt 
was impractical due to low,  few percents, contribution and low quality of 
diffraction data.
;
_vrf_PLAT342_DMCpCrIr4CO11SnNc2C6H4Cl2 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04994 Ang.  
RESPONSE: Crystal sample was tiny and low diffracting.  This low precision is 
caused by weak data beyond sin(theta)/lambda > 0.5.
Additionally tere is considerable disorder in the structure.
;
# end Validation Reply Form 



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
Sn1 Sn 0.9608(2) 0.0889(2) 0.06933(10) 0.0198(8) Uani 1 1 d D U . . .
N101 N 0.8542(14) 0.1128(15) 0.0342(7) 0.024(4) Uani 1 1 d D U . . .
N102 N 1.0156(14) 0.2258(15) 0.0655(7) 0.019(3) Uani 1 1 d D U . . .
N103 N 1.0854(14) 0.0584(15) 0.0618(7) 0.021(3) Uani 1 1 d D U . . .
N104 N 0.9246(14) -0.0623(15) 0.0289(7) 0.022(3) Uani 1 1 d D U . . .
N105 N 0.7759(15) -0.0551(16) 0.0060(10) 0.023(6) Uani 1 1 d D U . . .
N106 N 0.8849(14) 0.2922(16) 0.0526(9) 0.015(5) Uani 1 1 d D U . . .
N107 N 1.1645(15) 0.2204(16) 0.0873(10) 0.021(6) Uani 1 1 d D U . . .
N108 N 1.0548(14) -0.1252(17) 0.0435(9) 0.021(6) Uani 1 1 d D U . . .
C101 C 0.7858(17) 0.0396(17) 0.0167(9) 0.018(6) Uani 1 1 d D U . . .
C102 C 0.7147(16) 0.0879(18) 0.0076(10) 0.022(6) Uani 1 1 d D U . . .
C103 C 0.7452(16) 0.1873(18) 0.0198(10) 0.019(6) Uani 1 1 d D U . . .
C104 C 0.8364(17) 0.1989(18) 0.0372(9) 0.020(6) Uani 1 1 d D U . . .
C105 C 0.9678(16) 0.2975(18) 0.0654(8) 0.015(5) Uani 1 1 d D U . . .
C106 C 1.0217(17) 0.3878(17) 0.0775(11) 0.018(6) Uani 1 1 d D U . . .
C107 C 1.1054(16) 0.3672(18) 0.0870(12) 0.019(6) Uani 1 1 d D U . . .
C108 C 1.0972(16) 0.2656(18) 0.0809(8) 0.022(5) Uani 1 1 d D U . . .
C109 C 1.1552(17) 0.1225(18) 0.0785(9) 0.022(5) Uani 1 1 d D U . . .
C110 C 1.2297(16) 0.0747(19) 0.0831(12) 0.028(6) Uani 1 1 d D U . . .
C111 C 1.1980(16) -0.0303(18) 0.0709(10) 0.022(6) Uani 1 1 d D U . . .
C112 C 1.1026(16) -0.0383(18) 0.0567(8) 0.021(5) Uani 1 1 d D U . . .
C113 C 0.9774(16) -0.1333(18) 0.0294(8) 0.021(5) Uani 1 1 d D U . . .
C114 C 0.9182(17) -0.2235(18) 0.0150(11) 0.024(6) Uani 1 1 d D U . . .
C115 C 0.8393(17) -0.2025(18) 0.0030(9) 0.022(6) Uani 1 1 d D U . . .
C116 C 0.8420(16) -0.0982(18) 0.0124(8) 0.017(5) Uani 1 1 d D U . . .
C117 C 0.6308(16) 0.058(2) -0.0070(12) 0.025(6) Uani 1 1 d D U . . .
H117 H 0.6089 -0.0091 -0.0148 0.030 Uiso 1 1 calc R U . . .
C118 C 0.6940(17) 0.257(2) 0.0176(13) 0.025(6) Uani 1 1 d D U . . .
H118 H 0.7184 0.3242 0.0265 0.030 Uiso 1 1 calc R U . . .
C119 C 1.0079(18) 0.4819(18) 0.0795(12) 0.017(6) Uani 1 1 d D U . . .
H119 H 0.9528 0.4958 0.0728 0.020 Uiso 1 1 calc R U . . .
C120 C 1.1726(18) 0.4367(19) 0.1004(12) 0.019(6) Uani 1 1 d D U . . .
H120 H 1.2272 0.4216 0.1070 0.023 Uiso 1 1 calc R U . . .
C121 C 1.3135(16) 0.105(2) 0.0960(12) 0.025(6) Uani 1 1 d D U . . .
H121 H 1.3357 0.1719 0.1022 0.030 Uiso 1 1 calc R U . . .
C122 C 1.2480(17) -0.093(2) 0.0755(13) 0.024(6) Uani 1 1 d D U . . .
H122 H 1.2259 -0.1599 0.0684 0.028 Uiso 1 1 calc R U . . .
C123 C 0.9314(19) -0.3193(18) 0.0121(12) 0.021(6) Uani 1 1 d D U . . .
H123 H 0.9863 -0.3334 0.0189 0.026 Uiso 1 1 calc R U . . .
C124 C 0.7717(19) -0.2810(18) -0.0122(11) 0.024(6) Uani 1 1 d D U . . .
H124 H 0.7183 -0.2676 -0.0218 0.029 Uiso 1 1 calc R U . . .
C125 C 0.5734(16) 0.1246(19) -0.0112(11) 0.025(6) Uani 1 1 d D U . . .
C126 C 0.4846(17) 0.092(2) -0.0253(13) 0.030(7) Uani 1 1 d D U . . .
H126 H 0.4609 0.0251 -0.0328 0.036 Uiso 1 1 calc R U . . .
C127 C 0.436(2) 0.160(2) -0.0276(14) 0.031(7) Uani 1 1 d D U . . .
H127 H 0.3772 0.1381 -0.0370 0.038 Uiso 1 1 calc R U . . .
C128 C 0.4627(19) 0.258(2) -0.0177(14) 0.034(7) Uani 1 1 d D U . . .
H128 H 0.4252 0.3014 -0.0210 0.041 Uiso 1 1 calc R U . . .
C129 C 0.5457(18) 0.288(2) -0.0029(13) 0.029(7) Uani 1 1 d D U . . .
H129 H 0.5651 0.3559 0.0048 0.035 Uiso 1 1 calc R U . . .
C130 C 0.6054(17) 0.2297(19) 0.0020(13) 0.027(6) Uani 1 1 d D U . . .
C131 C 1.0821(17) 0.5575(18) 0.0924(10) 0.014(6) Uani 1 1 d D U . . .
C132 C 1.0679(19) 0.6545(19) 0.0949(12) 0.016(6) Uani 1 1 d D U . . .
H132 H 1.0128 0.6680 0.0878 0.019 Uiso 1 1 calc R U . . .
C133 C 1.1364(19) 0.726(2) 0.1078(13) 0.022(7) Uani 1 1 d D U . . .
H133 H 1.1292 0.7900 0.1090 0.027 Uiso 1 1 calc R U . . .
C134 C 1.217(2) 0.707(2) 0.1194(13) 0.022(7) Uani 1 1 d D U . . .
H134 H 1.2625 0.7600 0.1290 0.027 Uiso 1 1 calc R U . . .
C135 C 1.2317(19) 0.6158(19) 0.1175(12) 0.023(6) Uani 1 1 d D U . . .
H135 H 1.2877 0.6045 0.1246 0.028 Uiso 1 1 calc R U . . .
C136 C 1.1611(17) 0.5364(18) 0.1046(11) 0.023(6) Uani 1 1 d D U . . .
C137 C 1.3680(16) 0.0402(19) 0.1004(12) 0.026(6) Uani 1 1 d D U . . .
C138 C 1.4601(18) 0.071(2) 0.1169(13) 0.031(7) Uani 1 1 d D U . . .
H138 H 1.4847 0.1373 0.1250 0.037 Uiso 1 1 calc R U . . .
C139 C 1.507(2) 0.005(2) 0.1201(13) 0.031(7) Uani 1 1 d D U . . .
H139 H 1.5649 0.0271 0.1316 0.037 Uiso 1 1 calc R U . . .
C140 C 1.4775(19) -0.094(2) 0.1079(12) 0.030(7) Uani 1 1 d D U . . .
H140 H 1.5159 -0.1389 0.1079 0.036 Uiso 1 1 calc R U . . .
C141 C 1.3925(18) -0.126(2) 0.0958(13) 0.031(7) Uani 1 1 d D U . . .
H141 H 1.3711 -0.1927 0.0904 0.038 Uiso 1 1 calc R U . . .
C142 C 1.3345(17) -0.0587(19) 0.0912(12) 0.024(6) Uani 1 1 d D U . . .
C143 C 0.8604(17) -0.3929(19) -0.0013(12) 0.025(6) Uani 1 1 d D U . . .
C144 C 0.870(2) -0.490(2) -0.0032(12) 0.028(7) Uani 1 1 d D U . . .
H144 H 0.9249 -0.5062 0.0024 0.034 Uiso 1 1 calc R U . . .
C145 C 0.8003(19) -0.561(2) -0.0132(13) 0.029(7) Uani 1 1 d D U . . .
H145 H 0.8067 -0.6233 -0.0116 0.035 Uiso 1 1 calc R U . . .
C146 C 0.7201(19) -0.543(2) -0.0258(13) 0.027(7) Uani 1 1 d D U . . .
H146 H 0.6732 -0.5938 -0.0343 0.032 Uiso 1 1 calc R U . . .
C147 C 0.7084(19) -0.452(2) -0.0261(12) 0.023(6) Uani 1 1 d D U . . .
H147 H 0.6536 -0.4392 -0.0343 0.027 Uiso 1 1 calc R U . . .
C148 C 0.7771(17) -0.3787(18) -0.0143(11) 0.019(6) Uani 1 1 d D U . . .
Ir21 Ir 0.94951(9) 0.11553(11) 0.13979(5) 0.0232(5) Uani 1 1 d G U . A 1
Ir22 Ir 0.85573(11) -0.03910(7) 0.14696(5) 0.0314(6) Uani 1 1 d G U . A 1
Ir23 Ir 0.78709(8) 0.12679(11) 0.15325(5) 0.0296(6) Uani 1 1 d G U . A 1
Ir24 Ir 0.91358(11) 0.12635(11) 0.20878(3) 0.0287(6) Uani 1 1 d G U . A 1
C201 C 0.99023(11) -0.00993(14) 0.13714(6) 0.025(2) Uani 1 1 d G U . A 1
C202 C 0.73937(9) -0.00625(14) 0.15804(7) 0.033(3) Uani 1 1 d G U . A 1
C203 C 0.87790(13) 0.22682(11) 0.14352(6) 0.022(2) Uani 1 1 d G U . A 1
C204 C 1.04889(11) 0.20363(17) 0.15316(8) 0.024(3) Uani 1 1 d G U . A 1
C205 C 0.81319(17) -0.13845(10) 0.09817(6) 0.035(4) Uani 1 1 d G U . A 1
C206 C 0.87998(17) -0.12158(11) 0.17419(8) 0.036(4) Uani 1 1 d G U . A 1
C207 C 0.70345(11) 0.1137(2) 0.10974(7) 0.031(5) Uani 1 1 d G U . A 1
C208 C 0.73664(13) 0.21625(16) 0.18852(8) 0.033(4) Uani 1 1 d G U . A 1
C209 C 1.01057(13) 0.07447(18) 0.22541(6) 0.039(5) Uani 1 1 d G U . A 1
C210 C 0.83831(17) 0.10157(18) 0.24009(5) 0.039(5) Uani 1 1 d G U . A 1
C211 C 0.95100(16) 0.26514(12) 0.23064(5) 0.029(4) Uani 1 1 d G U . A 1
O201 O 1.04255(14) -0.05896(18) 0.13412(9) 0.042(8) Uani 1 1 d G U . A 1
O202 O 0.67794(11) -0.04299(19) 0.16345(9) 0.039(7) Uani 1 1 d G U . A 1
O203 O 0.87994(18) 0.30466(13) 0.14203(8) 0.025(7) Uani 1 1 d G U . A 1
O204 O 1.10739(13) 0.2616(2) 0.16227(10) 0.107(15) Uani 1 1 d G U . A 1
O205 O 0.7861(2) -0.20105(13) 0.07024(7) 0.067(11) Uani 1 1 d G U . A 1
O206 O 0.8973(2) -0.16721(16) 0.19224(10) 0.067(12) Uani 1 1 d G U . A 1
O207 O 0.65044(14) 0.1111(3) 0.08643(9) 0.068(12) Uani 1 1 d G U . A 1
O208 O 0.70672(18) 0.2688(2) 0.21074(10) 0.133(18) Uani 1 1 d G U . A 1
O209 O 1.06417(15) 0.0379(2) 0.23475(8) 0.078(14) Uani 1 1 d G U . A 1
O210 O 0.7921(2) 0.0859(2) 0.25783(6) 0.105(16) Uani 1 1 d G U . A 1
O211 O 0.9740(2) 0.34725(12) 0.24302(7) 0.073(12) Uani 1 1 d G U . A 1
Sn2 Sn 0.5554(2) 0.9706(2) 0.43390(10) 0.0168(7) Uani 1 1 d D U . B 1
N301 N 0.5010(13) 1.1007(15) 0.4380(7) 0.015(3) Uani 1 1 d D U . B 1
N302 N 0.4290(13) 0.9223(15) 0.4407(7) 0.017(3) Uani 1 1 d D U . B 1
N303 N 0.5865(14) 0.8952(16) 0.4724(7) 0.022(3) Uani 1 1 d D U . B 1
N304 N 0.6645(14) 1.0764(15) 0.4717(7) 0.018(3) Uani 1 1 d D U . B 1
N305 N 0.6310(14) 1.2213(17) 0.4575(9) 0.012(5) Uani 1 1 d D U . B 1
N306 N 0.3489(14) 1.0327(17) 0.4181(9) 0.015(5) Uani 1 1 d D U . B 1
N307 N 0.4597(14) 0.7799(18) 0.4568(9) 0.016(6) Uani 1 1 d D U . B 1
N308 N 0.7416(15) 0.9670(17) 0.4954(9) 0.015(5) Uani 1 1 d D U . B 1
C301 C 0.5521(15) 1.1854(18) 0.4422(9) 0.011(5) Uani 1 1 d D U . B 1
C302 C 0.4966(17) 1.2448(18) 0.4286(11) 0.013(6) Uani 1 1 d D U . B 1
C303 C 0.4154(16) 1.1918(19) 0.4171(11) 0.013(6) Uani 1 1 d D U . B 1
C304 C 0.4221(15) 1.0995(18) 0.4247(9) 0.016(5) Uani 1 1 d D U . B 1
C305 C 0.3592(16) 0.9498(17) 0.4245(8) 0.017(5) Uani 1 1 d D U . B 1
C306 C 0.2883(15) 0.8791(19) 0.4182(9) 0.016(5) Uani 1 1 d D U . B 1
C307 C 0.3209(16) 0.8014(18) 0.4279(8) 0.016(6) Uani 1 1 d D U . B 1
C308 C 0.4085(15) 0.8349(18) 0.4439(7) 0.018(5) Uani 1 1 d D U . B 1
C309 C 0.5434(16) 0.8117(19) 0.4699(9) 0.017(5) Uani 1 1 d D U . B 1
C310 C 0.5957(17) 0.7559(18) 0.4873(9) 0.018(6) Uani 1 1 d D U . B 1
C311 C 0.6823(17) 0.8097(18) 0.4984(10) 0.014(5) Uani 1 1 d D U . B 1
C312 C 0.6740(16) 0.9004(18) 0.4875(8) 0.017(5) Uani 1 1 d D U . B 1
C313 C 0.7342(17) 1.0451(18) 0.4891(9) 0.016(5) Uani 1 1 d D U . B 1
C314 C 0.8034(16) 1.1216(19) 0.4951(10) 0.018(6) Uani 1 1 d D U . B 1
C315 C 0.7701(16) 1.1954(19) 0.4854(11) 0.014(6) Uani 1 1 d D U . B 1
C316 C 0.6805(16) 1.1663(18) 0.4693(9) 0.016(6) Uani 1 1 d D U . B 1
C317 C 0.5076(18) 1.3340(19) 0.4255(11) 0.013(6) Uani 1 1 d D U . B 1
H317 H 0.5625 1.3718 0.4341 0.016 Uiso 1 1 calc R U . B 1
C318 C 0.3455(18) 1.2254(19) 0.4021(11) 0.013(6) Uani 1 1 d D U . B 1
H318 H 0.2913 1.1862 0.3948 0.016 Uiso 1 1 calc R U . B 1
C319 C 0.2011(16) 0.876(2) 0.4073(11) 0.018(6) Uani 1 1 d D U . B 1
H319 H 0.1785 0.9298 0.4033 0.022 Uiso 1 1 calc R U . B 1
C320 C 0.2711(16) 0.722(2) 0.4253(11) 0.018(6) Uani 1 1 d D U . B 1
H320 H 0.2941 0.6717 0.4324 0.022 Uiso 1 1 calc R U . B 1
C321 C 0.5829(18) 0.6690(19) 0.4919(10) 0.014 Uani 1 1 d D U . B 1
H321 H 0.5269 0.6353 0.4867 0.017 Uiso 1 1 calc R U . B 1
C322 C 0.7453(18) 0.7778(19) 0.5146(9) 0.014(6) Uani 1 1 d D U . B 1
H322 H 0.7988 0.8182 0.5253 0.017 Uiso 1 1 calc R U . B 1
C323 C 0.8901(16) 1.131(2) 0.5111(11) 0.014(6) Uani 1 1 d D U . B 1
H323 H 0.9118 1.0808 0.5182 0.017 Uiso 1 1 calc R U . B 1
C324 C 0.8264(17) 1.281(2) 0.4913(12) 0.019(6) Uani 1 1 d D U . B 1
H324 H 0.8038 1.3306 0.4843 0.022 Uiso 1 1 calc R U . B 1
C325 C 0.4399(17) 1.3739(19) 0.4097(11) 0.016(6) Uani 1 1 d D U . B 1
C326 C 0.4539(19) 1.467(2) 0.4053(11) 0.014(6) Uani 1 1 d D U . B 1
H326 H 0.5088 1.5041 0.4121 0.017 Uiso 1 1 calc R U . B 1
C327 C 0.3856(19) 1.499(2) 0.3912(13) 0.026(7) Uani 1 1 d D U . B 1
H327 H 0.3953 1.5600 0.3881 0.031 Uiso 1 1 calc R U . B 1
C328 C 0.304(2) 1.452(2) 0.3808(12) 0.024(7) Uani 1 1 d D U . B 1
H328 H 0.2586 1.4806 0.3723 0.028 Uiso 1 1 calc R U . B 1
C329 C 0.293(2) 1.363(2) 0.3834(11) 0.022(7) Uani 1 1 d D U . B 1
H329 H 0.2369 1.3277 0.3747 0.026 Uiso 1 1 calc R U . B 1
C330 C 0.3541(17) 1.3181(19) 0.3974(11) 0.013(6) Uani 1 1 d D U . B 1
C331 C 0.1466(16) 0.7859(19) 0.4022(10) 0.019(6) Uani 1 1 d D U . B 1
C332 C 0.0590(17) 0.776(2) 0.3851(13) 0.026(6) Uani 1 1 d D U . B 1
H332 H 0.0376 0.8266 0.3779 0.032 Uiso 1 1 calc R U . B 1
C333 C 0.0084(19) 0.692(2) 0.3796(12) 0.027(7) Uani 1 1 d D U . B 1
H333 H -0.0505 0.6853 0.3702 0.033 Uiso 1 1 calc R U . B 1
C334 C 0.0404(19) 0.615(2) 0.3873(12) 0.027(7) Uani 1 1 d D U . B 1
H334 H 0.0034 0.5554 0.3814 0.032 Uiso 1 1 calc R U . B 1
C335 C 0.1237(17) 0.622(2) 0.4033(12) 0.021(6) Uani 1 1 d D U . B 1
H335 H 0.1438 0.5687 0.4090 0.025 Uiso 1 1 calc R U . B 1
C336 C 0.1807(16) 0.7118(19) 0.4116(10) 0.021(6) Uani 1 1 d D U . B 1
C337 C 0.6505(17) 0.6279(18) 0.5041(9) 0.013(6) Uani 1 1 d D U . B 1
C338 C 0.6406(19) 0.531(2) 0.5082(11) 0.021(6) Uani 1 1 d D U . B 1
H338 H 0.5868 0.4906 0.5004 0.025 Uiso 1 1 calc R U . B 1
C339 C 0.7062(19) 0.500(2) 0.5225(13) 0.023(7) Uani 1 1 d D U . B 1
H339 H 0.6979 0.4380 0.5248 0.028 Uiso 1 1 calc R U . B 1
C340 C 0.787(2) 0.553(2) 0.5347(12) 0.026(7) Uani 1 1 d D U . B 1
H340 H 0.8326 0.5257 0.5441 0.031 Uiso 1 1 calc R U . B 1
C341 C 0.8006(19) 0.644(2) 0.5331(11) 0.017(6) Uani 1 1 d D U . B 1
H341 H 0.8550 0.6828 0.5433 0.021 Uiso 1 1 calc R U . B 1
C342 C 0.7322(17) 0.6831(19) 0.5158(9) 0.015(6) Uani 1 1 d D U . B 1
C343 C 0.9429(16) 1.2176(19) 0.5160(10) 0.019(6) Uani 1 1 d D U . B 1
C344 C 1.0326(17) 1.226(2) 0.5281(13) 0.023(6) Uani 1 1 d D U . B 1
H344 H 1.0559 1.1722 0.5319 0.028 Uiso 1 1 calc R U . B 1
C345 C 1.085(2) 1.311(2) 0.5341(13) 0.025(7) Uani 1 1 d D U . B 1
H345 H 1.1437 1.3173 0.5439 0.030 Uiso 1 1 calc R U . B 1
C346 C 1.0529(19) 1.388(2) 0.5261(13) 0.026(7) Uani 1 1 d D U . B 1
H346 H 1.0901 1.4461 0.5302 0.031 Uiso 1 1 calc R U . B 1
C347 C 0.9680(18) 1.381(2) 0.5123(12) 0.019(6) Uani 1 1 d D U . B 1
H347 H 0.9465 1.4336 0.5066 0.023 Uiso 1 1 calc R U . B 1
C348 C 0.9146(17) 1.297(2) 0.5070(11) 0.018(6) Uani 1 1 d D U . B 1
Ir41 Ir 0.57521(9) 0.88910(10) 0.36345(5) 0.0208(5) Uani 1 1 d G U . B 1
Ir42 Ir 0.65573(10) 0.72882(8) 0.34936(5) 0.0267(6) Uani 1 1 d G U . B 1
Ir43 Ir 0.74484(7) 0.90553(10) 0.35989(5) 0.0261(5) Uani 1 1 d G U . B 1
Ir44 Ir 0.62623(11) 0.81146(12) 0.29573(3) 0.0293(6) Uani 1 1 d G U . B 1
C401 C 0.51963(10) 0.75416(14) 0.35398(6) 0.024(2) Uani 1 1 d G U . B 1
C402 C 0.78020(9) 0.76486(14) 0.34729(6) 0.030(3) Uani 1 1 d G U . B 1
C403 C 0.66100(13) 1.01193(7) 0.37248(6) 0.026(3) Uani 1 1 d G U . B 1
C404 C 0.48574(11) 0.95014(17) 0.35097(8) 0.026(3) Uani 1 1 d G U . B 1
C405 C 0.67918(17) 0.69622(16) 0.39396(7) 0.035(5) Uani 1 1 d G U . B 1
C406 C 0.62731(16) 0.60091(7) 0.31361(7) 0.034(4) Uani 1 1 d G U . B 1
C407 C 0.82054(11) 0.96287(17) 0.40822(6) 0.035(5) Uani 1 1 d G U . B 1
C408 C 0.81270(11) 0.95921(16) 0.33370(8) 0.036(5) Uani 1 1 d G U . B 1
C409 C 0.52479(13) 0.72017(16) 0.26905(5) 0.035(4) Uani 1 1 d G U . B 1
C410 C 0.70642(16) 0.75309(17) 0.26605(5) 0.038(5) Uani 1 1 d G U . B 1
C411 C 0.60711(16) 0.92328(17) 0.28209(6) 0.035(5) Uani 1 1 d G U . B 1
O401 O 0.46037(12) 0.69901(18) 0.35022(9) 0.064(9) Uani 1 1 d G U . B 1
O402 O 0.84001(11) 0.72723(19) 0.34239(9) 0.061(10) Uani 1 1 d G U . B 1
O403 O 0.66699(17) 1.09610(7) 0.38001(8) 0.034(8) Uani 1 1 d G U . B 1
O404 O 0.43398(14) 0.9909(2) 0.34283(10) 0.16(2) Uani 1 1 d G U . B 1
O405 O 0.6948(2) 0.6719(2) 0.41920(8) 0.058(11) Uani 1 1 d G U . B 1
O406 O 0.6082(2) 0.52553(7) 0.29055(9) 0.054(10) Uani 1 1 d G U . B 1
O407 O 0.86994(15) 0.9994(2) 0.43493(8) 0.119(16) Uani 1 1 d G U . B 1
O408 O 0.85315(15) 0.9887(2) 0.31680(10) 0.093(15) Uani 1 1 d G U . B 1
O409 O 0.46790(16) 0.66114(19) 0.25353(7) 0.104(14) Uani 1 1 d G U . B 1
O410 O 0.7553(2) 0.7188(2) 0.24931(6) 0.068(12) Uani 1 1 d G U . B 1
O411 O 0.5949(2) 0.9901(2) 0.27455(8) 0.084(14) Uani 1 1 d G U . B 1
Cr51 Cr 1.1211(5) -0.3237(5) 0.2487(2) 0.0240(19) Uani 1 1 d . U . C 1
C501 C 1.113(3) -0.282(3) 0.1989(15) 0.027(4) Uani 1 1 d . U . C 1
C502 C 1.058(3) -0.355(3) 0.1881(15) 0.026(4) Uani 1 1 d . U . C 1
C503 C 1.099(3) -0.440(3) 0.1923(15) 0.025(4) Uani 1 1 d . U . C 1
C504 C 1.185(3) -0.413(3) 0.2030(15) 0.025(4) Uani 1 1 d . U . C 1
C505 C 1.202(3) -0.304(3) 0.2084(14) 0.025(4) Uani 1 1 d . U . C 1
C506 C 1.105(4) -0.172(3) 0.2007(17) 0.042(11) Uani 1 1 d . U . C 1
H50A H 1.1600 -0.1304 0.2118 0.064 Uiso 1 1 calc R U . C 1
H50B H 1.0637 -0.1461 0.2165 0.064 Uiso 1 1 calc R U . C 1
H50C H 1.0857 -0.1726 0.1748 0.064 Uiso 1 1 calc R U . C 1
C507 C 0.966(3) -0.371(4) 0.1749(17) 0.043(11) Uani 1 1 d . U . C 1
H50D H 0.9437 -0.4402 0.1675 0.065 Uiso 1 1 calc R U . C 1
H50E H 0.9534 -0.3507 0.1528 0.065 Uiso 1 1 calc R U . C 1
H50F H 0.9399 -0.3318 0.1955 0.065 Uiso 1 1 calc R U . C 1
C508 C 1.063(4) -0.540(3) 0.1829(16) 0.036(10) Uani 1 1 d . U . C 1
H50G H 1.1079 -0.5789 0.1847 0.055 Uiso 1 1 calc R U . C 1
H50H H 1.0296 -0.5649 0.1568 0.055 Uiso 1 1 calc R U . C 1
H50I H 1.0258 -0.5433 0.2007 0.055 Uiso 1 1 calc R U . C 1
C509 C 1.255(3) -0.468(3) 0.2100(16) 0.036(10) Uani 1 1 d . U . C 1
H50J H 1.2317 -0.5357 0.2047 0.055 Uiso 1 1 calc R U . C 1
H50K H 1.2844 -0.4375 0.2367 0.055 Uiso 1 1 calc R U . C 1
H50L H 1.2951 -0.4652 0.1933 0.055 Uiso 1 1 calc R U . C 1
C510 C 1.286(3) -0.237(4) 0.2236(16) 0.037(10) Uani 1 1 d . U . C 1
H51A H 1.2783 -0.1706 0.2248 0.056 Uiso 1 1 calc R U . C 1
H51B H 1.3256 -0.2611 0.2065 0.056 Uiso 1 1 calc R U . C 1
H51C H 1.3095 -0.2353 0.2492 0.056 Uiso 1 1 calc R U . C 1
C511 C 1.055(3) -0.238(3) 0.2940(14) 0.025(4) Uani 1 1 d . U . C 1
C512 C 1.045(3) -0.341(3) 0.2872(14) 0.023(4) Uani 1 1 d . U . C 1
C513 C 1.119(3) -0.368(3) 0.2985(14) 0.023(4) Uani 1 1 d . U . C 1
C514 C 1.184(3) -0.287(3) 0.3095(15) 0.024(4) Uani 1 1 d . U . C 1
C515 C 1.146(3) -0.210(3) 0.3053(14) 0.025(4) Uani 1 1 d . U . C 1
C516 C 0.994(3) -0.179(3) 0.2847(16) 0.036(11) Uani 1 1 d . U . C 1
H51D H 0.9372 -0.2179 0.2767 0.055 Uiso 1 1 calc R U . C 1
H51E H 1.0081 -0.1595 0.2639 0.055 Uiso 1 1 calc R U . C 1
H51F H 0.9953 -0.1210 0.3072 0.055 Uiso 1 1 calc R U . C 1
C517 C 0.960(3) -0.405(3) 0.2759(14) 0.020(8) Uani 1 1 d . U . C 1
H51G H 0.9676 -0.4717 0.2744 0.030 Uiso 1 1 calc R U . C 1
H51H H 0.9310 -0.4072 0.2510 0.030 Uiso 1 1 calc R U . C 1
H51I H 0.9253 -0.3786 0.2951 0.030 Uiso 1 1 calc R U . C 1
C518 C 1.131(3) -0.471(3) 0.2979(15) 0.029(11) Uani 1 1 d . U . C 1
H51J H 1.0757 -0.5139 0.2885 0.043 Uiso 1 1 calc R U . C 1
H51K H 1.1537 -0.4677 0.3238 0.043 Uiso 1 1 calc R U . C 1
H51L H 1.1696 -0.4975 0.2810 0.043 Uiso 1 1 calc R U . C 1
C519 C 1.277(3) -0.287(3) 0.3224(15) 0.030(10) Uani 1 1 d . U . C 1
H51M H 1.3081 -0.2214 0.3284 0.045 Uiso 1 1 calc R U . C 1
H51N H 1.2978 -0.3344 0.3019 0.045 Uiso 1 1 calc R U . C 1
H51O H 1.2850 -0.3046 0.3452 0.045 Uiso 1 1 calc R U . C 1
C520 C 1.189(3) -0.105(3) 0.3133(15) 0.029(9) Uani 1 1 d . U . C 1
H52A H 1.2504 -0.1009 0.3212 0.043 Uiso 1 1 calc R U . C 1
H52B H 1.1674 -0.0589 0.3338 0.043 Uiso 1 1 calc R U . C 1
H52C H 1.1774 -0.0896 0.2902 0.043 Uiso 1 1 calc R U . C 1
Cr61 Cr 0.4040(5) 0.2151(5) 0.2528(2) 0.0228(18) Uani 1 1 d . U . D 1
C601 C 0.373(3) 0.216(3) 0.1941(14) 0.025(4) Uani 1 1 d . U . D 1
C602 C 0.341(3) 0.125(3) 0.1948(14) 0.025(4) Uani 1 1 d . U . D 1
C603 C 0.415(3) 0.082(3) 0.2045(15) 0.025(4) Uani 1 1 d . U . D 1
C604 C 0.492(3) 0.147(3) 0.2130(14) 0.024(4) Uani 1 1 d . U . D 1
C605 C 0.469(3) 0.234(3) 0.2080(14) 0.024(4) Uani 1 1 d . U . D 1
C606 C 0.322(3) 0.289(3) 0.1827(14) 0.023(10) Uani 1 1 d . U . D 1
H60A H 0.3590 0.3507 0.1885 0.034 Uiso 1 1 calc R U . D 1
H60B H 0.2758 0.3015 0.1972 0.034 Uiso 1 1 calc R U . D 1
H60C H 0.2974 0.2613 0.1553 0.034 Uiso 1 1 calc R U . D 1
C607 C 0.256(3) 0.077(3) 0.1814(15) 0.028(9) Uani 1 1 d . U . D 1
H60D H 0.2532 0.0106 0.1815 0.043 Uiso 1 1 calc R U . D 1
H60E H 0.2367 0.0748 0.1553 0.043 Uiso 1 1 calc R U . D 1
H60F H 0.2201 0.1130 0.1981 0.043 Uiso 1 1 calc R U . D 1
C608 C 0.415(3) -0.018(3) 0.2073(14) 0.023(9) Uani 1 1 d . U . D 1
H60G H 0.4727 -0.0245 0.2173 0.034 Uiso 1 1 calc R U . D 1
H60H H 0.3947 -0.0681 0.1819 0.034 Uiso 1 1 calc R U . D 1
H60I H 0.3777 -0.0256 0.2245 0.034 Uiso 1 1 calc R U . D 1
C609 C 0.577(3) 0.132(3) 0.2270(14) 0.022(9) Uani 1 1 d . U . D 1
H60J H 0.5741 0.0674 0.2290 0.033 Uiso 1 1 calc R U . D 1
H60K H 0.5994 0.1825 0.2522 0.033 Uiso 1 1 calc R U . D 1
H60L H 0.6137 0.1371 0.2093 0.033 Uiso 1 1 calc R U . D 1
C610 C 0.524(3) 0.323(3) 0.2106(16) 0.034(10) Uani 1 1 d . U . D 1
H61A H 0.4882 0.3678 0.2037 0.051 Uiso 1 1 calc R U . D 1
H61B H 0.5630 0.3058 0.1931 0.051 Uiso 1 1 calc R U . D 1
H61C H 0.5554 0.3560 0.2368 0.051 Uiso 1 1 calc R U . D 1
C611 C 0.313(3) 0.275(3) 0.2914(14) 0.024(4) Uani 1 1 d . U . D 1
C612 C 0.345(3) 0.198(3) 0.2973(14) 0.023(4) Uani 1 1 d . U . D 1
C613 C 0.428(3) 0.221(3) 0.3130(14) 0.022(4) Uani 1 1 d . U . D 1
C614 C 0.455(3) 0.306(3) 0.3089(14) 0.022(4) Uani 1 1 d . U . D 1
C615 C 0.388(3) 0.349(3) 0.2990(15) 0.023(4) Uani 1 1 d . U . D 1
C616 C 0.228(3) 0.287(4) 0.2756(15) 0.034(10) Uani 1 1 d . U . D 1
H61D H 0.1873 0.2303 0.2733 0.051 Uiso 1 1 calc R U . D 1
H61E H 0.2268 0.2913 0.2504 0.051 Uiso 1 1 calc R U . D 1
H61F H 0.2122 0.3466 0.2927 0.051 Uiso 1 1 calc R U . D 1
C617 C 0.294(3) 0.099(3) 0.2937(16) 0.032(10) Uani 1 1 d . U . D 1
H61G H 0.2341 0.0974 0.2837 0.049 Uiso 1 1 calc R U . D 1
H61H H 0.3002 0.0932 0.3188 0.049 Uiso 1 1 calc R U . D 1
H61I H 0.3154 0.0449 0.2761 0.049 Uiso 1 1 calc R U . D 1
C618 C 0.496(3) 0.163(3) 0.3242(15) 0.031(11) Uani 1 1 d . U . D 1
H61J H 0.5521 0.2035 0.3307 0.047 Uiso 1 1 calc R U . D 1
H61K H 0.4950 0.1028 0.3026 0.047 Uiso 1 1 calc R U . D 1
H61L H 0.4850 0.1478 0.3463 0.047 Uiso 1 1 calc R U . D 1
C619 C 0.543(3) 0.368(3) 0.3250(15) 0.026(9) Uani 1 1 d . U . D 1
H61M H 0.5421 0.4305 0.3214 0.039 Uiso 1 1 calc R U . D 1
H61N H 0.5844 0.3330 0.3117 0.039 Uiso 1 1 calc R U . D 1
H61O H 0.5582 0.3793 0.3524 0.039 Uiso 1 1 calc R U . D 1
C620 C 0.381(3) 0.437(3) 0.2906(15) 0.028(10) Uani 1 1 d . U . D 1
H62A H 0.4369 0.4757 0.2962 0.042 Uiso 1 1 calc R U . D 1
H62B H 0.3443 0.4754 0.3062 0.042 Uiso 1 1 calc R U . D 1
H62C H 0.3559 0.4193 0.2635 0.042 Uiso 1 1 calc R U . D 1
Cl1 Cl 0.7869(16) 0.2997(15) 0.2974(5) 0.105(12) Uani 0.68(3) 1 d D U P E 1
Cl2 Cl 0.8159(15) 0.5211(13) 0.3436(6) 0.088(11) Uani 0.68(3) 1 d D U P E 1
C1S C 0.7698(11) 0.3410(11) 0.3426(5) 0.047(12) Uani 0.68(3) 1 d DG U P E 1
C2S C 0.7828(13) 0.4409(12) 0.3635(5) 0.051(12) Uani 0.68(3) 1 d DG U P E 1
C3S C 0.769(2) 0.4748(17) 0.4006(6) 0.057(14) Uani 0.68(3) 1 d DG U P E 1
H3S H 0.7775 0.5430 0.4149 0.069 Uiso 0.68(3) 1 calc R U P E 1
C4S C 0.741(2) 0.409(2) 0.4170(6) 0.062(14) Uani 0.68(3) 1 d DG U P E 1
H4S H 0.7318 0.4320 0.4424 0.075 Uiso 0.68(3) 1 calc R U P E 1
C5S C 0.728(2) 0.309(2) 0.3961(8) 0.064(14) Uani 0.68(3) 1 d DG U P E 1
H5S H 0.7099 0.2639 0.4073 0.077 Uiso 0.68(3) 1 calc R U P E 1
C6S C 0.7426(17) 0.2750(15) 0.3590(7) 0.053(14) Uani 0.68(3) 1 d DG U P E 1
H6S H 0.7337 0.2068 0.3447 0.063 Uiso 0.68(3) 1 calc R U P E 1
Cl3 Cl 0.759(2) 0.219(2) 0.3091(10) 0.085(19) Uani 0.32(3) 1 d D U P E 2
Cl4 Cl 0.811(2) 0.430(3) 0.3136(10) 0.11(2) Uani 0.32(3) 1 d D U P E 2
C01S C 0.7588(17) 0.314(2) 0.3495(8) 0.056(15) Uani 0.32(3) 1 d DG U P E 2
C02S C 0.7822(16) 0.409(2) 0.3515(8) 0.057(15) Uani 0.32(3) 1 d DG U P E 2
C03S C 0.782(2) 0.487(3) 0.3847(10) 0.058(19) Uani 0.32(3) 1 d DG U P E 2
H03S H 0.7979 0.5525 0.3861 0.070 Uiso 0.32(3) 1 calc R U P E 2
C04S C 0.758(3) 0.471(4) 0.4159(9) 0.07(2) Uani 0.32(3) 1 d DG U P E 2
H04S H 0.7579 0.5240 0.4386 0.079 Uiso 0.32(3) 1 calc R U P E 2
C05S C 0.735(3) 0.375(4) 0.4139(9) 0.073(17) Uani 0.32(3) 1 d DG U P E 2
H05S H 0.7184 0.3637 0.4352 0.088 Uiso 0.32(3) 1 calc R U P E 2
C06S C 0.735(2) 0.297(3) 0.3807(10) 0.073(16) Uani 0.32(3) 1 d DG U P E 2
H06S H 0.7189 0.2320 0.3793 0.087 Uiso 0.32(3) 1 calc R U P E 2
Cl81 Cl 0.975(3) 0.676(2) 0.6590(10) 0.116(17) Uani 0.41(4) 1 d D U P F 1
Cl82 Cl 0.922(4) 0.880(3) 0.6787(12) 0.131(18) Uani 0.41(4) 1 d D U P F 1
C81 C 0.987(3) 0.741(3) 0.6303(9) 0.122(19) Uani 0.41(4) 1 d DG U P F 1
C82 C 0.963(4) 0.833(3) 0.6391(13) 0.115(16) Uani 0.41(4) 1 d DG U P F 1
C83 C 0.977(6) 0.889(4) 0.6169(18) 0.13(2) Uani 0.41(4) 1 d DG U P F 1
H83 H 0.9607 0.9516 0.6229 0.151 Uiso 0.41(4) 1 calc R U P F 1
C84 C 1.016(7) 0.852(5) 0.586(2) 0.14(2) Uani 0.41(4) 1 d DG U P F 1
H84 H 1.0263 0.8902 0.5706 0.173 Uiso 0.41(4) 1 calc R U P F 1
C85 C 1.041(7) 0.760(6) 0.577(2) 0.150(18) Uani 0.41(4) 1 d DG U P F 1
H85 H 1.0673 0.7352 0.5558 0.180 Uiso 0.41(4) 1 calc R U P F 1
C86 C 1.026(6) 0.705(4) 0.5992(16) 0.138(17) Uani 0.41(4) 1 d DG U P F 1
H86 H 1.0427 0.6416 0.5932 0.166 Uiso 0.41(4) 1 calc R U P F 1
Cl83 Cl 0.896(3) 0.871(3) 0.6649(11) 0.169(19) Uani 0.59(4) 1 d D U P F 2
Cl84 Cl 0.955(3) 0.927(2) 0.6006(11) 0.18(2) Uani 0.59(4) 1 d D U P F 2
C91 C 0.957(3) 0.802(2) 0.6378(10) 0.117(15) Uani 0.59(4) 1 d DG U P F 2
C92 C 0.984(3) 0.827(3) 0.6087(12) 0.122(18) Uani 0.59(4) 1 d DG U P F 2
C93 C 1.028(5) 0.766(4) 0.5843(17) 0.142(16) Uani 0.59(4) 1 d DG U P F 2
H93 H 1.0460 0.7826 0.5643 0.171 Uiso 0.59(4) 1 calc R U P F 2
C94 C 1.046(5) 0.679(4) 0.589(2) 0.140(17) Uani 0.59(4) 1 d DG U P F 2
H94 H 1.0759 0.6374 0.5723 0.168 Uiso 0.59(4) 1 calc R U P F 2
C95 C 1.019(5) 0.654(3) 0.6182(19) 0.14(2) Uani 0.59(4) 1 d DG U P F 2
H95 H 1.0315 0.5953 0.6214 0.162 Uiso 0.59(4) 1 calc R U P F 2
C96 C 0.975(4) 0.716(3) 0.6426(14) 0.128(19) Uani 0.59(4) 1 d DG U P F 2
H96 H 0.9572 0.6985 0.6625 0.153 Uiso 0.59(4) 1 calc R U P F 2
Cl73 Cl 0.5632(18) 0.7624(19) 0.1749(7) 0.195(12) Uani 1 1 d D U . . .
Cl74 Cl 0.4599(14) 0.6276(17) 0.0966(8) 0.169(11) Uani 1 1 d D U . . .
C701 C 0.6136(13) 0.701(2) 0.1402(7) 0.133(15) Uani 1 1 d DG U . . .
C702 C 0.5668(15) 0.639(2) 0.1050(7) 0.142(18) Uani 1 1 d DG U . . .
C703 C 0.607(2) 0.581(3) 0.0778(9) 0.148(19) Uani 1 1 d DG U . . .
H703 H 0.5753 0.5387 0.0537 0.177 Uiso 1 1 calc R U . . .
C704 C 0.694(2) 0.585(3) 0.0859(12) 0.130(17) Uani 1 1 d DG U . . .
H704 H 0.7220 0.5447 0.0673 0.156 Uiso 1 1 calc R U . . .
C705 C 0.7412(16) 0.646(3) 0.1212(13) 0.15(2) Uani 1 1 d DG U . . .
H705 H 0.8008 0.6488 0.1267 0.175 Uiso 1 1 calc R U . . .
C706 C 0.7008(13) 0.705(3) 0.1483(10) 0.158(19) Uani 1 1 d DG U . . .
H706 H 0.7327 0.7469 0.1724 0.190 Uiso 1 1 calc R U . . .
Cl71 Cl 0.4767(14) 0.5259(13) 0.1767(6) 0.149(10) Uani 1 1 d D U . . .
Cl72 Cl 0.4149(13) 0.3569(15) 0.0994(6) 0.117(8) Uani 1 1 d D U . . .
C21S C 0.5463(12) 0.458(2) 0.1554(7) 0.096(15) Uani 1 1 d DG U . . .
C22S C 0.5188(13) 0.384(2) 0.1199(7) 0.096(16) Uani 1 1 d DG U . . .
C23S C 0.5769(17) 0.332(2) 0.1010(8) 0.087(15) Uani 1 1 d DG U . . .
H23S H 0.5581 0.2818 0.0768 0.104 Uiso 1 1 calc R U . . .
C24S C 0.6624(16) 0.355(3) 0.1176(10) 0.093(15) Uani 1 1 d DG U . . .
H24S H 0.7021 0.3204 0.1047 0.111 Uiso 1 1 calc R U . . .
C25S C 0.6899(12) 0.429(3) 0.1530(10) 0.097(16) Uani 1 1 d DG U . . .
H25S H 0.7483 0.4452 0.1644 0.116 Uiso 1 1 calc R U . . .
C26S C 0.6318(13) 0.481(2) 0.1719(8) 0.091(12) Uani 1 1 d DG U . . .
H26S H 0.6506 0.5313 0.1962 0.109 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N103 2.14(2) . ?
Sn1 N101 2.15(2) . ?
Sn1 N102 2.18(2) . ?
Sn1 N104 2.19(2) . ?
Sn1 Ir21 2.606(4) . ?
N101 C104 1.30(3) . ?
N101 C101 1.38(3) . ?
N102 C108 1.35(3) . ?
N102 C105 1.36(3) . ?
N103 C109 1.32(3) . ?
N103 C112 1.43(3) . ?
N104 C116 1.36(3) . ?
N104 C113 1.41(3) . ?
N105 C101 1.30(3) . ?
N105 C116 1.32(3) . ?
N106 C105 1.34(3) . ?
N106 C104 1.40(3) . ?
N107 C109 1.35(3) . ?
N107 C108 1.36(3) . ?
N108 C113 1.26(3) . ?
N108 C112 1.32(3) . ?
C101 C102 1.46(4) . ?
C102 C117 1.36(3) . ?
C102 C103 1.39(3) . ?
C103 C118 1.40(4) . ?
C103 C104 1.49(4) . ?
C105 C106 1.41(3) . ?
C106 C119 1.40(3) . ?
C106 C107 1.43(4) . ?
C107 C120 1.33(3) . ?
C107 C108 1.42(3) . ?
C109 C110 1.47(4) . ?
C110 C121 1.35(3) . ?
C110 C111 1.47(3) . ?
C111 C122 1.32(4) . ?
C111 C112 1.54(4) . ?
C113 C114 1.45(3) . ?
C114 C115 1.39(4) . ?
C114 C123 1.41(3) . ?
C115 C124 1.41(3) . ?
C115 C116 1.45(3) . ?
C117 C125 1.44(4) . ?
C118 C130 1.43(4) . ?
C119 C131 1.46(3) . ?
C120 C136 1.45(4) . ?
C121 C137 1.39(4) . ?
C122 C142 1.41(3) . ?
C123 C143 1.40(3) . ?
C124 C148 1.42(3) . ?
C125 C126 1.43(4) . ?
C125 C130 1.47(3) . ?
C126 C127 1.35(4) . ?
C127 C128 1.36(4) . ?
C128 C129 1.34(4) . ?
C129 C130 1.38(4) . ?
C131 C136 1.39(4) . ?
C131 C132 1.44(4) . ?
C132 C133 1.36(4) . ?
C133 C134 1.39(4) . ?
C134 C135 1.37(4) . ?
C135 C136 1.45(3) . ?
C137 C142 1.41(3) . ?
C137 C138 1.49(4) . ?
C138 C139 1.30(4) . ?
C139 C140 1.38(4) . ?
C140 C141 1.37(4) . ?
C141 C142 1.46(4) . ?
C143 C148 1.42(4) . ?
C143 C144 1.44(4) . ?
C144 C145 1.37(4) . ?
C145 C146 1.40(4) . ?
C146 C147 1.38(4) . ?
C147 C148 1.38(3) . ?
Ir21 C204 1.8565 . ?
Ir21 C201 1.9921 . ?
Ir21 C203 2.0698 . ?
Ir21 Ir24 2.7231 . ?
Ir21 Ir22 2.7320 . ?
Ir21 Ir23 2.7612 . ?
Ir22 C206 1.8739 . ?
Ir22 C205 1.9056 . ?
Ir22 C202 2.0553 . ?
Ir22 C201 2.2896 . ?
Ir22 Ir24 2.7101 . ?
Ir22 Ir23 2.7257 . ?
Ir23 C208 1.8766 . ?
Ir23 C207 1.9123 . ?
Ir23 C202 2.1136 . ?
Ir23 C203 2.1440 . ?
Ir23 Ir24 2.7092 . ?
Ir24 C210 1.9183 . ?
Ir24 C209 1.9215 . ?
Ir24 C211 1.9220 . ?
C201 O201 1.1555 . ?
C202 O202 1.1664 . ?
C203 O203 1.1635 . ?
C204 O204 1.1384 . ?
C205 O205 1.1340 . ?
C206 O206 1.1347 . ?
C207 O207 1.1231 . ?
C208 O208 1.1369 . ?
C209 O209 1.1359 . ?
C210 O210 1.1369 . ?
C211 O211 1.1390 . ?
Sn2 N303 2.14(2) . ?
Sn2 N301 2.15(2) . ?
Sn2 N302 2.18(2) . ?
Sn2 N304 2.19(2) . ?
Sn2 Ir41 2.616(4) . ?
N301 C304 1.30(3) . ?
N301 C301 1.38(3) . ?
N302 C308 1.35(3) . ?
N302 C305 1.36(3) . ?
N303 C309 1.32(3) . ?
N303 C312 1.43(3) . ?
N304 C316 1.36(3) . ?
N304 C313 1.41(3) . ?
N305 C301 1.30(3) . ?
N305 C316 1.32(3) . ?
N306 C305 1.34(3) . ?
N306 C304 1.40(3) . ?
N307 C309 1.35(3) . ?
N307 C308 1.36(3) . ?
N308 C313 1.26(3) . ?
N308 C312 1.32(3) . ?
C301 C302 1.46(4) . ?
C302 C317 1.36(3) . ?
C302 C303 1.39(3) . ?
C303 C318 1.40(4) . ?
C303 C304 1.49(4) . ?
C305 C306 1.41(3) . ?
C306 C319 1.40(3) . ?
C306 C307 1.43(4) . ?
C307 C320 1.33(3) . ?
C307 C308 1.42(3) . ?
C309 C310 1.47(4) . ?
C310 C321 1.35(3) . ?
C310 C311 1.47(3) . ?
C311 C322 1.32(4) . ?
C311 C312 1.54(4) . ?
C313 C314 1.45(3) . ?
C314 C315 1.39(4) . ?
C314 C323 1.41(3) . ?
C315 C324 1.41(3) . ?
C315 C316 1.45(3) . ?
C317 C325 1.44(4) . ?
C318 C330 1.43(4) . ?
C319 C331 1.46(3) . ?
C320 C336 1.45(4) . ?
C321 C337 1.39(4) . ?
C322 C342 1.41(3) . ?
C323 C343 1.40(3) . ?
C324 C348 1.42(4) . ?
C325 C326 1.43(4) . ?
C325 C330 1.47(3) . ?
C326 C327 1.35(4) . ?
C327 C328 1.36(4) . ?
C328 C329 1.34(4) . ?
C329 C330 1.38(4) . ?
C331 C336 1.39(4) . ?
C331 C332 1.44(4) . ?
C332 C333 1.36(4) . ?
C333 C334 1.39(4) . ?
C334 C335 1.37(4) . ?
C335 C336 1.45(4) . ?
C337 C342 1.41(3) . ?
C337 C338 1.49(4) . ?
C338 C339 1.30(4) . ?
C339 C340 1.38(4) . ?
C340 C341 1.37(4) . ?
C341 C342 1.46(4) . ?
C343 C348 1.42(4) . ?
C343 C344 1.44(4) . ?
C344 C345 1.37(4) . ?
C345 C346 1.40(4) . ?
C346 C347 1.38(4) . ?
C347 C348 1.38(3) . ?
Ir41 C404 1.8566 . ?
Ir41 C401 1.9921 . ?
Ir41 C403 2.0699 . ?
Ir41 Ir44 2.7231 . ?
Ir41 Ir42 2.7319 . ?
Ir41 Ir43 2.7612 . ?
Ir42 C406 1.8739 . ?
Ir42 C405 1.9054 . ?
Ir42 C402 2.0553 . ?
Ir42 C401 2.2896 . ?
Ir42 Ir44 2.7102 . ?
Ir42 Ir43 2.7257 . ?
Ir43 C408 1.8766 . ?
Ir43 C407 1.9123 . ?
Ir43 C402 2.1135 . ?
Ir43 C403 2.1441 . ?
Ir43 Ir44 2.7091 . ?
Ir44 C410 1.9182 . ?
Ir44 C409 1.9216 . ?
Ir44 C411 1.9220 . ?
C401 O401 1.1555 . ?
C402 O402 1.1666 . ?
C403 O403 1.1634 . ?
C404 O404 1.1385 . ?
C405 O405 1.1342 . ?
C406 O406 1.1347 . ?
C407 O407 1.1232 . ?
C408 O408 1.1369 . ?
C409 O409 1.1359 . ?
C410 O410 1.1369 . ?
C411 O411 1.1391 . ?
Cr51 C512 2.11(5) . ?
Cr51 C501 2.17(5) . ?
Cr51 C515 2.18(5) . ?
Cr51 C503 2.19(5) . ?
Cr51 C513 2.20(5) . ?
Cr51 C505 2.23(5) . ?
Cr51 C514 2.24(5) . ?
Cr51 C502 2.24(5) . ?
Cr51 C511 2.24(5) . ?
Cr51 C504 2.25(5) . ?
C501 C502 1.24(6) . ?
C501 C505 1.52(7) . ?
C501 C506 1.61(6) . ?
C502 C507 1.47(7) . ?
C502 C503 1.51(6) . ?
C503 C504 1.37(7) . ?
C503 C508 1.44(6) . ?
C504 C509 1.49(6) . ?
C504 C505 1.54(6) . ?
C505 C510 1.51(7) . ?
C511 C512 1.44(6) . ?
C511 C515 1.45(7) . ?
C511 C516 1.45(6) . ?
C512 C513 1.35(6) . ?
C512 C517 1.51(6) . ?
C513 C514 1.41(6) . ?
C513 C518 1.54(6) . ?
C514 C515 1.38(6) . ?
C514 C519 1.50(7) . ?
C515 C520 1.54(6) . ?
Cr61 C614 2.08(5) . ?
Cr61 C612 2.14(5) . ?
Cr61 C602 2.18(5) . ?
Cr61 C615 2.21(5) . ?
Cr61 C605 2.21(5) . ?
Cr61 C601 2.22(5) . ?
Cr61 C603 2.22(5) . ?
Cr61 C613 2.23(5) . ?
Cr61 C611 2.26(5) . ?
Cr61 C604 2.28(5) . ?
C601 C602 1.40(6) . ?
C601 C606 1.54(6) . ?
C601 C605 1.54(7) . ?
C602 C607 1.41(6) . ?
C602 C603 1.46(7) . ?
C603 C604 1.43(7) . ?
C603 C608 1.51(6) . ?
C604 C605 1.43(6) . ?
C604 C609 1.45(6) . ?
C605 C610 1.47(6) . ?
C611 C612 1.36(6) . ?
C611 C615 1.47(7) . ?
C611 C616 1.47(6) . ?
C612 C613 1.35(6) . ?
C612 C617 1.55(6) . ?
C613 C614 1.36(6) . ?
C613 C618 1.54(6) . ?
C614 C615 1.37(6) . ?
C614 C619 1.53(6) . ?
C615 C620 1.45(6) . ?
Cl1 C1S 1.691(14) . ?
Cl2 C2S 1.691(14) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C01S 1.691(14) . ?
Cl4 C02S 1.691(14) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
Cl81 C81 1.692(14) . ?
Cl82 C82 1.692(14) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
Cl83 C91 1.692(14) . ?
Cl84 C92 1.692(14) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
Cl73 C701 1.692(14) . ?
Cl74 C702 1.692(14) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C702 C703 1.3900 . ?
C703 C704 1.3900 . ?
C704 C705 1.3900 . ?
C705 C706 1.3900 . ?
Cl71 C21S 1.692(14) . ?
Cl72 C22S 1.691(14) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?

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
N103 Sn1 N101 134.4(10) . . ?
N103 Sn1 N102 79.6(8) . . ?
N101 Sn1 N102 81.0(8) . . ?
N103 Sn1 N104 82.2(8) . . ?
N101 Sn1 N104 82.7(8) . . ?
N102 Sn1 N104 134.4(9) . . ?
N103 Sn1 Ir21 108.4(7) . . ?
N101 Sn1 Ir21 116.9(7) . . ?
N102 Sn1 Ir21 109.8(7) . . ?
N104 Sn1 Ir21 115.6(7) . . ?
C104 N101 C101 113(2) . . ?
C104 N101 Sn1 123.3(17) . . ?
C101 N101 Sn1 119.9(17) . . ?
C108 N102 C105 110(2) . . ?
C108 N102 Sn1 121.8(17) . . ?
C105 N102 Sn1 121.0(17) . . ?
C109 N103 C112 110(2) . . ?
C109 N103 Sn1 124.1(18) . . ?
C112 N103 Sn1 117.9(17) . . ?
C116 N104 C113 115(2) . . ?
C116 N104 Sn1 120.3(17) . . ?
C113 N104 Sn1 120.7(15) . . ?
C101 N105 C116 119(2) . . ?
C105 N106 C104 117(2) . . ?
C109 N107 C108 121(2) . . ?
C113 N108 C112 120(2) . . ?
N105 C101 N101 134(2) . . ?
N105 C101 C102 120(2) . . ?
N101 C101 C102 106(2) . . ?
C117 C102 C103 118(2) . . ?
C117 C102 C101 135(2) . . ?
C103 C102 C101 107(2) . . ?
C102 C103 C118 123(2) . . ?
C102 C103 C104 106(2) . . ?
C118 C103 C104 131(2) . . ?
N101 C104 N106 133(2) . . ?
N101 C104 C103 108(2) . . ?
N106 C104 C103 120(2) . . ?
N106 C105 N102 131(2) . . ?
N106 C105 C106 120(2) . . ?
N102 C105 C106 109(2) . . ?
C119 C106 C105 133(2) . . ?
C119 C106 C107 121(2) . . ?
C105 C106 C107 106(2) . . ?
C120 C107 C108 131(3) . . ?
C120 C107 C106 122(2) . . ?
C108 C107 C106 107(2) . . ?
N102 C108 N107 129(2) . . ?
N102 C108 C107 108(2) . . ?
N107 C108 C107 123(2) . . ?
N103 C109 N107 128(2) . . ?
N103 C109 C110 112(2) . . ?
N107 C109 C110 120(2) . . ?
C121 C110 C109 135(2) . . ?
C121 C110 C111 118(2) . . ?
C109 C110 C111 106(2) . . ?
C122 C111 C110 122(2) . . ?
C122 C111 C112 134(2) . . ?
C110 C111 C112 104(2) . . ?
N108 C112 N103 134(2) . . ?
N108 C112 C111 119(2) . . ?
N103 C112 C111 107(2) . . ?
N108 C113 N104 131(2) . . ?
N108 C113 C114 125(2) . . ?
N104 C113 C114 103(2) . . ?
C115 C114 C123 122(2) . . ?
C115 C114 C113 108(2) . . ?
C123 C114 C113 130(2) . . ?
C114 C115 C124 117(2) . . ?
C114 C115 C116 111(2) . . ?
C124 C115 C116 132(2) . . ?
N105 C116 N104 132(2) . . ?
N105 C116 C115 125(2) . . ?
N104 C116 C115 103(2) . . ?
C102 C117 C125 123(2) . . ?
C103 C118 C130 121(2) . . ?
C106 C119 C131 117(2) . . ?
C107 C120 C136 119(3) . . ?
C110 C121 C137 121(3) . . ?
C111 C122 C142 119(2) . . ?
C143 C123 C114 118(2) . . ?
C115 C124 C148 125(3) . . ?
C126 C125 C117 122(2) . . ?
C126 C125 C130 119(2) . . ?
C117 C125 C130 119(2) . . ?
C127 C126 C125 117(3) . . ?
C126 C127 C128 127(3) . . ?
C129 C128 C127 116(3) . . ?
C128 C129 C130 126(3) . . ?
C129 C130 C118 129(2) . . ?
C129 C130 C125 115(2) . . ?
C118 C130 C125 116(2) . . ?
C136 C131 C132 123(2) . . ?
C136 C131 C119 120(2) . . ?
C132 C131 C119 117(2) . . ?
C133 C132 C131 117(3) . . ?
C132 C133 C134 122(3) . . ?
C135 C134 C133 122(3) . . ?
C134 C135 C136 119(3) . . ?
C131 C136 C135 117(2) . . ?
C131 C136 C120 121(2) . . ?
C135 C136 C120 122(2) . . ?
C121 C137 C142 119(2) . . ?
C121 C137 C138 123(2) . . ?
C142 C137 C138 117(2) . . ?
C139 C138 C137 120(3) . . ?
C138 C139 C140 124(3) . . ?
C141 C140 C139 119(3) . . ?
C140 C141 C142 120(3) . . ?
C122 C142 C137 120(2) . . ?
C122 C142 C141 121(2) . . ?
C137 C142 C141 118(2) . . ?
C123 C143 C148 124(2) . . ?
C123 C143 C144 120(2) . . ?
C148 C143 C144 116(2) . . ?
C145 C144 C143 120(3) . . ?
C144 C145 C146 121(3) . . ?
C147 C146 C145 121(3) . . ?
C146 C147 C148 119(3) . . ?
C147 C148 C143 123(2) . . ?
C147 C148 C124 124(3) . . ?
C143 C148 C124 113(2) . . ?
C204 Ir21 C201 103.3 . . ?
C204 Ir21 C203 90.9 . . ?
C201 Ir21 C203 165.0 . . ?
C204 Ir21 Sn1 85.91(10) . . ?
C201 Ir21 Sn1 92.81(9) . . ?
C203 Ir21 Sn1 92.84(10) . . ?
C204 Ir21 Ir24 102.9 . . ?
C201 Ir21 Ir24 86.5 . . ?
C203 Ir21 Ir24 85.8 . . ?
Sn1 Ir21 Ir24 171.12(10) . . ?
C204 Ir21 Ir22 150.4 . . ?
C201 Ir21 Ir22 55.3 . . ?
C203 Ir21 Ir22 109.7 . . ?
Sn1 Ir21 Ir22 113.00(9) . . ?
Ir24 Ir21 Ir22 59.6 . . ?
C204 Ir21 Ir23 135.2 . . ?
C201 Ir21 Ir23 114.8 . . ?
C203 Ir21 Ir23 50.2 . . ?
Sn1 Ir21 Ir23 113.47(10) . . ?
Ir24 Ir21 Ir23 59.2 . . ?
Ir22 Ir21 Ir23 59.5 . . ?
C206 Ir22 C205 97.5 . . ?
C206 Ir22 C202 102.7 . . ?
C205 Ir22 C202 95.6 . . ?
C206 Ir22 C201 96.0 . . ?
C205 Ir22 C201 96.1 . . ?
C202 Ir22 C201 156.5 . . ?
C206 Ir22 Ir24 93.6 . . ?
C205 Ir22 Ir24 168.8 . . ?
C202 Ir22 Ir24 83.2 . . ?
C201 Ir22 Ir24 81.4 . . ?
C206 Ir22 Ir23 140.9 . . ?
C205 Ir22 Ir23 111.1 . . ?
C202 Ir22 Ir23 50.1 . . ?
C201 Ir22 Ir23 106.5 . . ?
Ir24 Ir22 Ir23 59.8 . . ?
C206 Ir22 Ir21 133.0 . . ?
C205 Ir22 Ir21 110.5 . . ?
C202 Ir22 Ir21 110.9 . . ?
C201 Ir22 Ir21 45.7 . . ?
Ir24 Ir22 Ir21 60.0 . . ?
Ir23 Ir22 Ir21 60.8 . . ?
C208 Ir23 C207 95.0 . . ?
C208 Ir23 C202 101.2 . . ?
C207 Ir23 C202 95.4 . . ?
C208 Ir23 C203 99.6 . . ?
C207 Ir23 C203 95.0 . . ?
C202 Ir23 C203 155.8 . . ?
C208 Ir23 Ir24 92.2 . . ?
C207 Ir23 Ir24 172.7 . . ?
C202 Ir23 Ir24 82.2 . . ?
C203 Ir23 Ir24 84.7 . . ?
C208 Ir23 Ir22 137.9 . . ?
C207 Ir23 Ir22 113.5 . . ?
C202 Ir23 Ir22 48.2 . . ?
C203 Ir23 Ir22 107.6 . . ?
Ir24 Ir23 Ir22 59.8 . . ?
C208 Ir23 Ir21 135.1 . . ?
C207 Ir23 Ir21 115.0 . . ?
C202 Ir23 Ir21 108.0 . . ?
C203 Ir23 Ir21 47.9 . . ?
Ir24 Ir23 Ir21 59.7 . . ?
Ir22 Ir23 Ir21 59.7 . . ?
C210 Ir24 C209 100.9 . . ?
C210 Ir24 C211 104.5 . . ?
C209 Ir24 C211 102.7 . . ?
C210 Ir24 Ir23 94.0 . . ?
C209 Ir24 Ir23 150.8 . . ?
C211 Ir24 Ir23 97.5 . . ?
C210 Ir24 Ir22 97.0 . . ?
C209 Ir24 Ir22 92.7 . . ?
C211 Ir24 Ir22 150.4 . . ?
Ir23 Ir24 Ir22 60.4 . . ?
C210 Ir24 Ir21 151.9 . . ?
C209 Ir24 Ir21 97.0 . . ?
C211 Ir24 Ir21 92.4 . . ?
Ir23 Ir24 Ir21 61.1 . . ?
Ir22 Ir24 Ir21 60.4 . . ?
O201 C201 Ir21 151.1 . . ?
O201 C201 Ir22 129.9 . . ?
Ir21 C201 Ir22 79.0 . . ?
O202 C202 Ir22 139.1 . . ?
O202 C202 Ir23 139.2 . . ?
Ir22 C202 Ir23 81.6 . . ?
O203 C203 Ir21 142.5 . . ?
O203 C203 Ir23 135.6 . . ?
Ir21 C203 Ir23 81.9 . . ?
O204 C204 Ir21 176.2 . . ?
O205 C205 Ir22 175.8 . . ?
O206 C206 Ir22 176.2 . . ?
O207 C207 Ir23 173.8 . . ?
O208 C208 Ir23 177.6 . . ?
O209 C209 Ir24 175.2 . . ?
O210 C210 Ir24 178.2 . . ?
O211 C211 Ir24 178.7 . . ?
N303 Sn2 N301 134.5(10) . . ?
N303 Sn2 N302 79.7(8) . . ?
N301 Sn2 N302 81.0(8) . . ?
N303 Sn2 N304 82.2(8) . . ?
N301 Sn2 N304 82.7(8) . . ?
N302 Sn2 N304 134.4(9) . . ?
N303 Sn2 Ir41 117.7(7) . . ?
N301 Sn2 Ir41 107.7(7) . . ?
N302 Sn2 Ir41 111.4(6) . . ?
N304 Sn2 Ir41 114.1(7) . . ?
C304 N301 C301 113(2) . . ?
C304 N301 Sn2 123.2(17) . . ?
C301 N301 Sn2 119.8(17) . . ?
C308 N302 C305 110(2) . . ?
C308 N302 Sn2 121.9(17) . . ?
C305 N302 Sn2 121.0(17) . . ?
C309 N303 C312 110(2) . . ?
C309 N303 Sn2 124.1(18) . . ?
C312 N303 Sn2 117.8(17) . . ?
C316 N304 C313 115(2) . . ?
C316 N304 Sn2 120.3(17) . . ?
C313 N304 Sn2 120.8(15) . . ?
C301 N305 C316 119(2) . . ?
C305 N306 C304 117(2) . . ?
C309 N307 C308 121(2) . . ?
C313 N308 C312 120(2) . . ?
N305 C301 N301 134(2) . . ?
N305 C301 C302 120(2) . . ?
N301 C301 C302 106(2) . . ?
C317 C302 C303 118(2) . . ?
C317 C302 C301 135(2) . . ?
C303 C302 C301 107(2) . . ?
C302 C303 C318 123(2) . . ?
C302 C303 C304 106(2) . . ?
C318 C303 C304 131(2) . . ?
N301 C304 N306 133(2) . . ?
N301 C304 C303 108(2) . . ?
N306 C304 C303 120(2) . . ?
N306 C305 N302 131(2) . . ?
N306 C305 C306 120(2) . . ?
N302 C305 C306 109(2) . . ?
C319 C306 C305 133(2) . . ?
C319 C306 C307 121(2) . . ?
C305 C306 C307 106(2) . . ?
C320 C307 C308 131(3) . . ?
C320 C307 C306 122(2) . . ?
C308 C307 C306 107(2) . . ?
N302 C308 N307 129(2) . . ?
N302 C308 C307 108(2) . . ?
N307 C308 C307 123(2) . . ?
N303 C309 N307 128(2) . . ?
N303 C309 C310 112(2) . . ?
N307 C309 C310 120(2) . . ?
C321 C310 C309 135(2) . . ?
C321 C310 C311 118(2) . . ?
C309 C310 C311 106(2) . . ?
C322 C311 C310 121(2) . . ?
C322 C311 C312 134(2) . . ?
C310 C311 C312 104(2) . . ?
N308 C312 N303 134(2) . . ?
N308 C312 C311 119(2) . . ?
N303 C312 C311 107(2) . . ?
N308 C313 N304 132(2) . . ?
N308 C313 C314 125(2) . . ?
N304 C313 C314 103(2) . . ?
C315 C314 C323 122(2) . . ?
C315 C314 C313 108(2) . . ?
C323 C314 C313 130(2) . . ?
C314 C315 C324 117(2) . . ?
C314 C315 C316 111(2) . . ?
C324 C315 C316 132(2) . . ?
N305 C316 N304 132(2) . . ?
N305 C316 C315 125(2) . . ?
N304 C316 C315 103(2) . . ?
C302 C317 C325 123(2) . . ?
C303 C318 C330 121(2) . . ?
C306 C319 C331 117(2) . . ?
C307 C320 C336 119(3) . . ?
C310 C321 C337 121(3) . . ?
C311 C322 C342 119(2) . . ?
C343 C323 C314 118(2) . . ?
C315 C324 C348 125(3) . . ?
C326 C325 C317 122(2) . . ?
C326 C325 C330 119(2) . . ?
C317 C325 C330 119(2) . . ?
C327 C326 C325 117(3) . . ?
C326 C327 C328 127(3) . . ?
C329 C328 C327 116(3) . . ?
C328 C329 C330 126(3) . . ?
C329 C330 C318 129(2) . . ?
C329 C330 C325 115(2) . . ?
C318 C330 C325 116(2) . . ?
C336 C331 C332 123(2) . . ?
C336 C331 C319 120(2) . . ?
C332 C331 C319 117(2) . . ?
C333 C332 C331 117(3) . . ?
C332 C333 C334 122(3) . . ?
C335 C334 C333 122(3) . . ?
C334 C335 C336 119(3) . . ?
C331 C336 C335 117(2) . . ?
C331 C336 C320 121(2) . . ?
C335 C336 C320 122(2) . . ?
C321 C337 C342 119(2) . . ?
C321 C337 C338 123(2) . . ?
C342 C337 C338 117(2) . . ?
C339 C338 C337 120(3) . . ?
C338 C339 C340 125(3) . . ?
C341 C340 C339 119(3) . . ?
C340 C341 C342 121(3) . . ?
C322 C342 C337 120(2) . . ?
C322 C342 C341 121(2) . . ?
C337 C342 C341 118(2) . . ?
C323 C343 C348 124(2) . . ?
C323 C343 C344 120(2) . . ?
C348 C343 C344 116(2) . . ?
C345 C344 C343 120(3) . . ?
C344 C345 C346 121(3) . . ?
C347 C346 C345 121(3) . . ?
C346 C347 C348 119(3) . . ?
C347 C348 C343 123(2) . . ?
C347 C348 C324 124(3) . . ?
C343 C348 C324 113(2) . . ?
C404 Ir41 C401 103.3 . . ?
C404 Ir41 C403 90.9 . . ?
C401 Ir41 C403 165.0 . . ?
C404 Ir41 Sn2 85.29(9) . . ?
C401 Ir41 Sn2 97.90(9) . . ?
C403 Ir41 Sn2 87.76(9) . . ?
C404 Ir41 Ir44 102.9 . . ?
C401 Ir41 Ir44 86.5 . . ?
C403 Ir41 Ir44 85.8 . . ?
Sn2 Ir41 Ir44 169.64(10) . . ?
C404 Ir41 Ir42 150.4 . . ?
C401 Ir41 Ir42 55.3 . . ?
C403 Ir41 Ir42 109.7 . . ?
Sn2 Ir41 Ir42 115.53(9) . . ?
Ir44 Ir41 Ir42 59.6 . . ?
C404 Ir41 Ir43 135.2 . . ?
C401 Ir41 Ir43 114.8 . . ?
C403 Ir41 Ir43 50.2 . . ?
Sn2 Ir41 Ir43 110.49(10) . . ?
Ir44 Ir41 Ir43 59.2 . . ?
Ir42 Ir41 Ir43 59.5 . . ?
C406 Ir42 C405 97.5 . . ?
C406 Ir42 C402 102.7 . . ?
C405 Ir42 C402 95.6 . . ?
C406 Ir42 C401 96.0 . . ?
C405 Ir42 C401 96.1 . . ?
C402 Ir42 C401 156.5 . . ?
C406 Ir42 Ir44 93.6 . . ?
C405 Ir42 Ir44 168.8 . . ?
C402 Ir42 Ir44 83.2 . . ?
C401 Ir42 Ir44 81.4 . . ?
C406 Ir42 Ir43 140.8 . . ?
C405 Ir42 Ir43 111.1 . . ?
C402 Ir42 Ir43 50.1 . . ?
C401 Ir42 Ir43 106.5 . . ?
Ir44 Ir42 Ir43 59.8 . . ?
C406 Ir42 Ir41 133.0 . . ?
C405 Ir42 Ir41 110.5 . . ?
C402 Ir42 Ir41 110.9 . . ?
C401 Ir42 Ir41 45.7 . . ?
Ir44 Ir42 Ir41 60.0 . . ?
Ir43 Ir42 Ir41 60.8 . . ?
C408 Ir43 C407 95.0 . . ?
C408 Ir43 C402 101.2 . . ?
C407 Ir43 C402 95.4 . . ?
C408 Ir43 C403 99.6 . . ?
C407 Ir43 C403 95.0 . . ?
C402 Ir43 C403 155.8 . . ?
C408 Ir43 Ir44 92.2 . . ?
C407 Ir43 Ir44 172.7 . . ?
C402 Ir43 Ir44 82.2 . . ?
C403 Ir43 Ir44 84.7 . . ?
C408 Ir43 Ir42 137.9 . . ?
C407 Ir43 Ir42 113.5 . . ?
C402 Ir43 Ir42 48.2 . . ?
C403 Ir43 Ir42 107.6 . . ?
Ir44 Ir43 Ir42 59.8 . . ?
C408 Ir43 Ir41 135.1 . . ?
C407 Ir43 Ir41 115.0 . . ?
C402 Ir43 Ir41 107.9 . . ?
C403 Ir43 Ir41 47.9 . . ?
Ir44 Ir43 Ir41 59.7 . . ?
Ir42 Ir43 Ir41 59.7 . . ?
C410 Ir44 C409 100.9 . . ?
C410 Ir44 C411 104.5 . . ?
C409 Ir44 C411 102.7 . . ?
C410 Ir44 Ir43 94.0 . . ?
C409 Ir44 Ir43 150.8 . . ?
C411 Ir44 Ir43 97.5 . . ?
C410 Ir44 Ir42 97.0 . . ?
C409 Ir44 Ir42 92.7 . . ?
C411 Ir44 Ir42 150.4 . . ?
Ir43 Ir44 Ir42 60.4 . . ?
C410 Ir44 Ir41 151.9 . . ?
C409 Ir44 Ir41 97.0 . . ?
C411 Ir44 Ir41 92.4 . . ?
Ir43 Ir44 Ir41 61.1 . . ?
Ir42 Ir44 Ir41 60.4 . . ?
O401 C401 Ir41 151.1 . . ?
O401 C401 Ir42 129.9 . . ?
Ir41 C401 Ir42 79.0 . . ?
O402 C402 Ir42 139.1 . . ?
O402 C402 Ir43 139.2 . . ?
Ir42 C402 Ir43 81.7 . . ?
O403 C403 Ir41 142.5 . . ?
O403 C403 Ir43 135.6 . . ?
Ir41 C403 Ir43 81.9 . . ?
O404 C404 Ir41 176.2 . . ?
O405 C405 Ir42 175.8 . . ?
O406 C406 Ir42 176.3 . . ?
O407 C407 Ir43 173.8 . . ?
O408 C408 Ir43 177.6 . . ?
O409 C409 Ir44 175.2 . . ?
O410 C410 Ir44 178.2 . . ?
O411 C411 Ir44 178.7 . . ?
C512 Cr51 C501 140(2) . . ?
C512 Cr51 C515 63.2(18) . . ?
C501 Cr51 C515 119.1(18) . . ?
C512 Cr51 C503 117.2(19) . . ?
C501 Cr51 C503 61.7(18) . . ?
C515 Cr51 C503 178.4(19) . . ?
C512 Cr51 C513 36.4(17) . . ?
C501 Cr51 C513 176(2) . . ?
C515 Cr51 C513 61.5(17) . . ?
C503 Cr51 C513 117.8(17) . . ?
C512 Cr51 C505 179.5(19) . . ?
C501 Cr51 C505 40.4(18) . . ?
C515 Cr51 C505 116.4(18) . . ?
C503 Cr51 C505 63.3(18) . . ?
C513 Cr51 C505 143.7(18) . . ?
C512 Cr51 C514 62.4(19) . . ?
C501 Cr51 C514 145.8(18) . . ?
C515 Cr51 C514 36.5(17) . . ?
C503 Cr51 C514 142.0(17) . . ?
C513 Cr51 C514 37.1(16) . . ?
C505 Cr51 C514 117.4(19) . . ?
C512 Cr51 C502 118(2) . . ?
C501 Cr51 C502 32.7(16) . . ?
C515 Cr51 C502 141.7(17) . . ?
C503 Cr51 C502 39.7(17) . . ?
C513 Cr51 C502 144.3(19) . . ?
C505 Cr51 C502 62.1(19) . . ?
C514 Cr51 C502 178.1(17) . . ?
C512 Cr51 C511 38.6(17) . . ?
C501 Cr51 C511 115.2(18) . . ?
C515 Cr51 C511 38.1(17) . . ?
C503 Cr51 C511 143.1(19) . . ?
C513 Cr51 C511 62.3(17) . . ?
C505 Cr51 C511 140.9(17) . . ?
C514 Cr51 C511 62.8(18) . . ?
C502 Cr51 C511 116.3(18) . . ?
C512 Cr51 C504 140.2(17) . . ?
C501 Cr51 C504 65.3(18) . . ?
C515 Cr51 C504 142.9(19) . . ?
C503 Cr51 C504 35.8(17) . . ?
C513 Cr51 C504 117.1(17) . . ?
C505 Cr51 C504 40.3(17) . . ?
C514 Cr51 C504 117.6(18) . . ?
C502 Cr51 C504 63.4(18) . . ?
C511 Cr51 C504 178.6(18) . . ?
C502 C501 C505 113(4) . . ?
C502 C501 C506 130(5) . . ?
C505 C501 C506 117(4) . . ?
C502 C501 Cr51 77(3) . . ?
C505 C501 Cr51 72(3) . . ?
C506 C501 Cr51 123(4) . . ?
C501 C502 C507 132(5) . . ?
C501 C502 C503 109(5) . . ?
C507 C502 C503 119(4) . . ?
C501 C502 Cr51 71(3) . . ?
C507 C502 Cr51 124(4) . . ?
C503 C502 Cr51 68(3) . . ?
C504 C503 C508 120(4) . . ?
C504 C503 C502 110(4) . . ?
C508 C503 C502 129(5) . . ?
C504 C503 Cr51 74(3) . . ?
C508 C503 Cr51 126(4) . . ?
C502 C503 Cr51 72(3) . . ?
C503 C504 C509 133(4) . . ?
C503 C504 C505 106(4) . . ?
C509 C504 C505 122(4) . . ?
C503 C504 Cr51 70(3) . . ?
C509 C504 Cr51 124(4) . . ?
C505 C504 Cr51 69(3) . . ?
C510 C505 C501 131(4) . . ?
C510 C505 C504 127(4) . . ?
C501 C505 C504 102(4) . . ?
C510 C505 Cr51 120(4) . . ?
C501 C505 Cr51 68(3) . . ?
C504 C505 Cr51 70(3) . . ?
C512 C511 C515 102(4) . . ?
C512 C511 C516 130(5) . . ?
C515 C511 C516 127(4) . . ?
C512 C511 Cr51 66(3) . . ?
C515 C511 Cr51 68(3) . . ?
C516 C511 Cr51 119(4) . . ?
C513 C512 C511 111(4) . . ?
C513 C512 C517 125(4) . . ?
C511 C512 C517 123(4) . . ?
C513 C512 Cr51 75(3) . . ?
C511 C512 Cr51 76(3) . . ?
C517 C512 Cr51 125(4) . . ?
C512 C513 C514 109(4) . . ?
C512 C513 C518 125(4) . . ?
C514 C513 C518 126(4) . . ?
C512 C513 Cr51 68(3) . . ?
C514 C513 Cr51 73(3) . . ?
C518 C513 Cr51 123(4) . . ?
C515 C514 C513 106(4) . . ?
C515 C514 C519 128(4) . . ?
C513 C514 C519 126(4) . . ?
C515 C514 Cr51 69(3) . . ?
C513 C514 Cr51 70(3) . . ?
C519 C514 Cr51 124(4) . . ?
C514 C515 C511 111(4) . . ?
C514 C515 C520 127(5) . . ?
C511 C515 C520 122(4) . . ?
C514 C515 Cr51 74(3) . . ?
C511 C515 Cr51 73(3) . . ?
C520 C515 Cr51 123(3) . . ?
C614 Cr61 C612 61.6(18) . . ?
C614 Cr61 C602 175(2) . . ?
C612 Cr61 C602 116.0(19) . . ?
C614 Cr61 C615 37.0(17) . . ?
C612 Cr61 C615 62.1(17) . . ?
C602 Cr61 C615 138.4(18) . . ?
C614 Cr61 C605 116.7(19) . . ?
C612 Cr61 C605 178.0(18) . . ?
C602 Cr61 C605 65.7(18) . . ?
C615 Cr61 C605 117.4(18) . . ?
C614 Cr61 C601 142.0(17) . . ?
C612 Cr61 C601 141.2(19) . . ?
C602 Cr61 C601 37.2(17) . . ?
C615 Cr61 C601 115.6(17) . . ?
C605 Cr61 C601 40.8(17) . . ?
C614 Cr61 C603 145.9(19) . . ?
C612 Cr61 C603 118.7(18) . . ?
C602 Cr61 C603 38.8(17) . . ?
C615 Cr61 C603 177.1(18) . . ?
C605 Cr61 C603 61.9(17) . . ?
C601 Cr61 C603 61.9(17) . . ?
C614 Cr61 C613 36.5(16) . . ?
C612 Cr61 C613 35.8(17) . . ?
C602 Cr61 C613 143.8(17) . . ?
C615 Cr61 C613 60.8(17) . . ?
C605 Cr61 C613 142.2(18) . . ?
C601 Cr61 C613 175.7(19) . . ?
C603 Cr61 C613 121.6(17) . . ?
C614 Cr61 C611 62.3(18) . . ?
C612 Cr61 C611 36.0(16) . . ?
C602 Cr61 C611 113.2(19) . . ?
C615 Cr61 C611 38.4(17) . . ?
C605 Cr61 C611 144.8(17) . . ?
C601 Cr61 C611 115.8(18) . . ?
C603 Cr61 C611 140.6(18) . . ?
C613 Cr61 C611 60.0(17) . . ?
C614 Cr61 C604 119.4(19) . . ?
C612 Cr61 C604 142.2(17) . . ?
C602 Cr61 C604 65.2(19) . . ?
C615 Cr61 C604 144.1(18) . . ?
C605 Cr61 C604 37.1(16) . . ?
C601 Cr61 C604 64.3(18) . . ?
C603 Cr61 C604 36.9(17) . . ?
C613 Cr61 C604 119.9(17) . . ?
C611 Cr61 C604 177.4(17) . . ?
C602 C601 C606 127(4) . . ?
C602 C601 C605 108(4) . . ?
C606 C601 C605 125(4) . . ?
C602 C601 Cr61 70(3) . . ?
C606 C601 Cr61 125(3) . . ?
C605 C601 Cr61 70(3) . . ?
C601 C602 C607 127(4) . . ?
C601 C602 C603 106(4) . . ?
C607 C602 C603 127(4) . . ?
C601 C602 Cr61 73(3) . . ?
C607 C602 Cr61 129(4) . . ?
C603 C602 Cr61 72(3) . . ?
C604 C603 C602 113(4) . . ?
C604 C603 C608 120(4) . . ?
C602 C603 C608 127(4) . . ?
C604 C603 Cr61 74(3) . . ?
C602 C603 Cr61 69(3) . . ?
C608 C603 Cr61 124(3) . . ?
C603 C604 C605 106(4) . . ?
C603 C604 C609 128(4) . . ?
C605 C604 C609 126(4) . . ?
C603 C604 Cr61 69(3) . . ?
C605 C604 Cr61 69(3) . . ?
C609 C604 Cr61 123(4) . . ?
C604 C605 C610 130(5) . . ?
C604 C605 C601 107(4) . . ?
C610 C605 C601 123(4) . . ?
C604 C605 Cr61 74(3) . . ?
C610 C605 Cr61 126(4) . . ?
C601 C605 Cr61 70(3) . . ?
C612 C611 C615 105(4) . . ?
C612 C611 C616 132(5) . . ?
C615 C611 C616 123(4) . . ?
C612 C611 Cr61 67(3) . . ?
C615 C611 Cr61 69(3) . . ?
C616 C611 Cr61 121(4) . . ?
C613 C612 C611 112(4) . . ?
C613 C612 C617 121(4) . . ?
C611 C612 C617 127(5) . . ?
C613 C612 Cr61 76(3) . . ?
C611 C612 Cr61 77(3) . . ?
C617 C612 Cr61 123(3) . . ?
C612 C613 C614 106(4) . . ?
C612 C613 C618 135(4) . . ?
C614 C613 C618 117(4) . . ?
C612 C613 Cr61 68(3) . . ?
C614 C613 Cr61 66(3) . . ?
C618 C613 Cr61 117(3) . . ?
C613 C614 C615 111(4) . . ?
C613 C614 C619 127(4) . . ?
C615 C614 C619 119(4) . . ?
C613 C614 Cr61 78(3) . . ?
C615 C614 Cr61 77(3) . . ?
C619 C614 Cr61 129(4) . . ?
C614 C615 C620 134(5) . . ?
C614 C615 C611 105(4) . . ?
C620 C615 C611 121(4) . . ?
C614 C615 Cr61 66(3) . . ?
C620 C615 Cr61 119(4) . . ?
C611 C615 Cr61 72(3) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.00(9) . . ?
C6S C1S Cl1 120.00(9) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.00(9) . . ?
C3S C2S Cl2 120.00(9) . . ?
C2S C3S C4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl3 120.0(2) . . ?
C06S C01S Cl3 120.0(2) . . ?
C03S C02S C01S 120.0 . . ?
C03S C02S Cl4 120.0(2) . . ?
C01S C02S Cl4 120.0(2) . . ?
C02S C03S C04S 120.0 . . ?
C05S C04S C03S 120.0 . . ?
C04S C05S C06S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 Cl81 119.9(2) . . ?
C86 C81 Cl81 119.9(2) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 Cl82 119.9(3) . . ?
C83 C82 Cl82 119.9(3) . . ?
C84 C83 C82 120.0 . . ?
C85 C84 C83 120.00(5) . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 Cl83 119.9(2) . . ?
C96 C91 Cl83 119.9(3) . . ?
C93 C92 C91 120.0 . . ?
C93 C92 Cl84 119.9(3) . . ?
C91 C92 Cl84 119.9(3) . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C702 C701 C706 120.0 . . ?
C702 C701 Cl73 119.8(2) . . ?
C706 C701 Cl73 119.8(2) . . ?
C701 C702 C703 120.0 . . ?
C701 C702 Cl74 119.9(2) . . ?
C703 C702 Cl74 119.9(2) . . ?
C702 C703 C704 120.0 . . ?
C705 C704 C703 120.0 . . ?
C704 C705 C706 120.0 . . ?
C705 C706 C701 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl71 119.9(2) . . ?
C26S C21S Cl71 119.9(2) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl72 120.0(2) . . ?
C21S C22S Cl72 120.0(2) . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?

_refine_diff_density_max         8.541
_refine_diff_density_min         -4.495
_refine_diff_density_rms         0.498

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DMCpCrIr4CO11SnPcC6H4Cl2
_database_code_depnum_ccdc_archive 'CCDC 2264216'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid state physics RAS
Russia
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 Sn, C11 O11 Ir4, C20 H30 Cr, C6 H4 Cl2'
_chemical_formula_sum            'C69 H50 Cl2 Cr Ir4 N8 O11 Sn'
_chemical_formula_weight         2177.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.9638(3)
_cell_length_b                   19.8243(3)
_cell_length_c                   19.9815(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1960(10)
_cell_angle_gamma                90
_cell_volume                     6680.43(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    25146
_cell_measurement_theta_min      2.0410
_cell_measurement_theta_max      31.4480

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_F_000             4096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    8.609
_shelx_estimated_absorpt_T_min   0.302
_shelx_estimated_absorpt_T_max   0.403
_exptl_absorpt_correction_T_min  0.72619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            77932
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22010
_reflns_number_gt                18189
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0189P)²+1.7140P]
 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         22010
_refine_ls_number_parameters     809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Sn Sn 0.89225(2) 0.24804(2) 0.29873(2) 0.01073(4) Uani 1 1 d . . . . .
N101 N 1.00536(18) 0.19851(12) 0.31762(14) 0.0131(6) Uani 1 1 d . . . . .
N102 N 0.92569(17) 0.28050(12) 0.40081(13) 0.0129(6) Uani 1 1 d . . . . .
N103 N 0.78002(17) 0.23652(12) 0.33887(13) 0.0124(5) Uani 1 1 d . . . . .
N104 N 0.85985(18) 0.15065(12) 0.25866(14) 0.0132(6) Uani 1 1 d . . . . .
N105 N 0.98757(19) 0.11296(12) 0.22840(14) 0.0156(6) Uani 1 1 d . . . . .
N106 N 1.06915(18) 0.27018(12) 0.40680(14) 0.0148(6) Uani 1 1 d . . . . .
N107 N 0.79757(18) 0.31947(12) 0.42928(14) 0.0129(6) Uani 1 1 d . . . . .
N108 N 0.71746(18) 0.14881(12) 0.26538(14) 0.0152(6) Uani 1 1 d . . . . .
C101 C 0.7835(2) 0.12725(15) 0.24376(16) 0.0146(7) Uani 1 1 d . . . . .
C102 C 0.7853(2) 0.06987(15) 0.19777(17) 0.0174(7) Uani 1 1 d . . . . .
C103 C 0.8626(2) 0.06139(15) 0.18496(17) 0.0158(7) Uani 1 1 d . . . . .
C104 C 0.9107(2) 0.11081(15) 0.22398(16) 0.0145(7) Uani 1 1 d . . . . .
C105 C 1.0320(2) 0.15238(15) 0.27300(17) 0.0146(7) Uani 1 1 d . . . . .
C106 C 1.1161(2) 0.14832(15) 0.28477(17) 0.0155(7) Uani 1 1 d . . . . .
C107 C 1.1407(2) 0.19248(15) 0.33810(17) 0.0150(7) Uani 1 1 d . . . . .
C108 C 1.0696(2) 0.22382(15) 0.35729(16) 0.0139(7) Uani 1 1 d . . . . .
C109 C 1.0033(2) 0.29564(14) 0.42496(16) 0.0135(7) Uani 1 1 d . . . . .
C110 C 1.0025(2) 0.34758(15) 0.47706(16) 0.0140(7) Uani 1 1 d . . . . .
C111 C 0.9231(2) 0.36290(15) 0.48206(16) 0.0138(7) Uani 1 1 d . . . . .
C112 C 0.8749(2) 0.31992(15) 0.43501(16) 0.0127(6) Uani 1 1 d . . . . .
C113 C 0.7535(2) 0.27779(14) 0.38778(16) 0.0124(6) Uani 1 1 d . . . . .
C114 C 0.6716(2) 0.26542(15) 0.39132(17) 0.0138(7) Uani 1 1 d . . . . .
C115 C 0.6485(2) 0.21440(15) 0.34361(16) 0.0144(7) Uani 1 1 d . . . . .
C116 C 0.7173(2) 0.19779(15) 0.31185(16) 0.0139(7) Uani 1 1 d . . . . .
C117 C 0.7243(2) 0.02796(15) 0.17067(18) 0.0195(7) Uani 1 1 d . . . . .
H117 H 0.6713 0.0339 0.1807 0.023 Uiso 1 1 calc R U . . .
C118 C 0.7449(2) -0.02277(16) 0.12834(19) 0.0232(8) Uani 1 1 d . . . . .
H118 H 0.7050 -0.0524 0.1084 0.028 Uiso 1 1 calc R U . . .
C119 C 0.8229(2) -0.03117(17) 0.11447(19) 0.0232(8) Uani 1 1 d . . . . .
H119 H 0.8350 -0.0663 0.0849 0.028 Uiso 1 1 calc R U . . .
C120 C 0.8830(2) 0.00995(16) 0.14241(18) 0.0211(8) Uani 1 1 d . . . . .
H120 H 0.9362 0.0036 0.1331 0.025 Uiso 1 1 calc R U . . .
C121 C 1.1707(2) 0.10869(16) 0.25493(18) 0.0198(8) Uani 1 1 d . . . . .
H121 H 1.1541 0.0790 0.2188 0.024 Uiso 1 1 calc R U . . .
C122 C 1.2495(2) 0.11409(17) 0.2797(2) 0.0230(8) Uani 1 1 d . . . . .
H122 H 1.2879 0.0880 0.2599 0.028 Uiso 1 1 calc R U . . .
C123 C 1.2743(2) 0.15744(17) 0.3337(2) 0.0239(8) Uani 1 1 d . . . . .
H123 H 1.3289 0.1597 0.3502 0.029 Uiso 1 1 calc R U . . .
C124 C 1.2200(2) 0.19689(16) 0.36305(19) 0.0199(8) Uani 1 1 d . . . . .
H124 H 1.2367 0.2263 0.3994 0.024 Uiso 1 1 calc R U . . .
C125 C 1.0631(2) 0.38101(15) 0.51562(17) 0.0173(7) Uani 1 1 d . . . . .
H125 H 1.1172 0.3700 0.5127 0.021 Uiso 1 1 calc R U . . .
C126 C 1.0418(2) 0.43117(16) 0.55867(18) 0.0209(8) Uani 1 1 d . . . . .
H126 H 1.0819 0.4552 0.5858 0.025 Uiso 1 1 calc R U . . .
C127 C 0.9626(2) 0.44678(17) 0.56265(19) 0.0226(8) Uani 1 1 d . . . . .
H127 H 0.9499 0.4819 0.5920 0.027 Uiso 1 1 calc R U . . .
C128 C 0.9018(2) 0.41293(15) 0.52541(17) 0.0167(7) Uani 1 1 d . . . . .
H128 H 0.8478 0.4233 0.5292 0.020 Uiso 1 1 calc R U . . .
C129 C 0.6168(2) 0.29037(16) 0.43335(17) 0.0173(7) Uani 1 1 d . . . . .
H129 H 0.6313 0.3246 0.4657 0.021 Uiso 1 1 calc R U . . .
C130 C 0.5415(2) 0.26358(17) 0.42606(18) 0.0206(8) Uani 1 1 d . . . . .
H130 H 0.5032 0.2805 0.4532 0.025 Uiso 1 1 calc R U . . .
C131 C 0.5195(2) 0.21154(17) 0.37932(18) 0.0200(7) Uani 1 1 d . . . . .
H131 H 0.4672 0.1936 0.3762 0.024 Uiso 1 1 calc R U . . .
C132 C 0.5727(2) 0.18652(16) 0.33832(18) 0.0188(7) Uani 1 1 d . . . . .
H132 H 0.5581 0.1512 0.3073 0.023 Uiso 1 1 calc R U . . .
Ir1 Ir 0.89884(2) 0.35073(2) 0.21987(2) 0.01158(3) Uani 1 1 d . . . . .
Ir2 Ir 0.81038(2) 0.32358(2) 0.10044(2) 0.01328(3) Uani 1 1 d . . . . .
Ir3 Ir 0.89810(2) 0.43796(2) 0.11454(2) 0.01549(3) Uani 1 1 d . . . . .
Ir4 Ir 0.97155(2) 0.31726(2) 0.10726(2) 0.01312(3) Uani 1 1 d . . . . .
C201 C 0.7809(2) 0.35485(16) 0.20520(18) 0.0200(8) Uani 1 1 d . . . . .
C202 C 0.8821(2) 0.30273(16) 0.02643(19) 0.0192(7) Uani 1 1 d . . . . .
C203 C 1.0179(2) 0.33741(16) 0.20940(18) 0.0175(7) Uani 1 1 d . . . . .
C204 C 0.9237(2) 0.40616(15) 0.29404(17) 0.0165(7) Uani 1 1 d . . . . .
C205 C 0.7652(2) 0.23567(17) 0.10192(17) 0.0178(7) Uani 1 1 d . . . . .
C206 C 0.7236(2) 0.36686(18) 0.0527(2) 0.0240(8) Uani 1 1 d . . . . .
C207 C 1.0117(2) 0.22716(17) 0.10644(18) 0.0213(8) Uani 1 1 d . . . . .
C208 C 1.0527(2) 0.35498(16) 0.06249(18) 0.0186(7) Uani 1 1 d . . . . .
C209 C 0.8092(3) 0.49124(17) 0.13521(19) 0.0234(8) Uani 1 1 d . . . . .
C210 C 0.8985(2) 0.45698(17) 0.0204(2) 0.0239(8) Uani 1 1 d . . . . .
C211 C 0.9871(3) 0.48744(17) 0.1574(2) 0.0242(8) Uani 1 1 d . . . . .
O201 O 0.72020(17) 0.36556(13) 0.22427(13) 0.0267(6) Uani 1 1 d . . . . .
O202 O 0.87620(16) 0.28876(13) -0.03060(12) 0.0249(6) Uani 1 1 d . . . . .
O203 O 1.08070(17) 0.33930(13) 0.23919(13) 0.0256(6) Uani 1 1 d . . . . .
O204 O 0.94281(17) 0.44083(11) 0.33824(13) 0.0242(6) Uani 1 1 d . . . . .
O205 O 0.73579(18) 0.18422(12) 0.09912(14) 0.0271(6) Uani 1 1 d . . . . .
O206 O 0.67283(19) 0.39633(14) 0.02490(16) 0.0396(8) Uani 1 1 d . . . . .
O207 O 1.0402(2) 0.17639(13) 0.10248(15) 0.0363(8) Uani 1 1 d . . . . .
O208 O 1.10001(18) 0.37918(12) 0.03413(15) 0.0304(7) Uani 1 1 d . . . . .
O209 O 0.75367(19) 0.52056(13) 0.14373(15) 0.0347(7) Uani 1 1 d . . . . .
O210 O 0.8989(2) 0.46650(13) -0.03562(15) 0.0400(8) Uani 1 1 d . . . . .
O211 O 1.0396(2) 0.51618(14) 0.18396(16) 0.0377(8) Uani 1 1 d . . . . .
Cr Cr 0.89993(4) 0.14376(2) 0.63583(3) 0.01625(12) Uani 1 1 d . . . . .
C301 C 0.8372(2) 0.23052(16) 0.58601(18) 0.0193(7) Uiso 1 1 d . . . . .
C302 C 0.8513(2) 0.18147(16) 0.53648(18) 0.0185(7) Uiso 1 1 d . . . . .
C303 C 0.9344(2) 0.17383(16) 0.53729(18) 0.0188(7) Uiso 1 1 d . . . . .
C304 C 0.9723(2) 0.21695(16) 0.58740(18) 0.0196(7) Uiso 1 1 d . . . . .
C305 C 0.9114(2) 0.25236(17) 0.61797(19) 0.0212(7) Uiso 1 1 d . . . . .
C306 C 0.7574(3) 0.25676(18) 0.5998(2) 0.0291(9) Uiso 1 1 d . . . . .
H6A H 0.7158 0.2331 0.5711 0.044 Uiso 1 1 calc R U . . .
H6B H 0.7543 0.3052 0.5901 0.044 Uiso 1 1 calc R U . . .
H6C H 0.7501 0.2491 0.6472 0.044 Uiso 1 1 calc R U . . .
C307 C 0.7904(3) 0.14431(17) 0.4903(2) 0.0263(8) Uiso 1 1 d . . . . .
H7A H 0.7372 0.1581 0.4997 0.039 Uiso 1 1 calc R U . . .
H7B H 0.7967 0.0956 0.4977 0.039 Uiso 1 1 calc R U . . .
H7C H 0.7975 0.1550 0.4435 0.039 Uiso 1 1 calc R U . . .
C308 C 0.9754(2) 0.12787(17) 0.4918(2) 0.0258(8) Uiso 1 1 d . . . . .
H8A H 0.9356 0.1037 0.4617 0.039 Uiso 1 1 calc R U . . .
H8B H 1.0083 0.0953 0.5192 0.039 Uiso 1 1 calc R U . . .
H8C H 1.0091 0.1548 0.4651 0.039 Uiso 1 1 calc R U . . .
C309 C 1.0598(3) 0.22483(19) 0.6049(2) 0.0300(9) Uiso 1 1 d . . . . .
H9A H 1.0700 0.2577 0.6414 0.045 Uiso 1 1 calc R U . . .
H9B H 1.0838 0.2407 0.5653 0.045 Uiso 1 1 calc R U . . .
H9C H 1.0830 0.1813 0.6194 0.045 Uiso 1 1 calc R U . . .
C310 C 0.9244(3) 0.30389(17) 0.6737(2) 0.0300(10) Uani 1 1 d . . . . .
H10A H 0.9815 0.3097 0.6865 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8992 0.2884 0.7128 0.045 Uiso 1 1 calc R U . . .
H10C H 0.9012 0.3471 0.6581 0.045 Uiso 1 1 calc R U . . .
C311 C 0.8283(2) 0.07433(16) 0.68959(18) 0.0221(8) Uani 1 1 d . . . . .
C312 C 0.8810(3) 0.03600(16) 0.65326(18) 0.0209(8) Uani 1 1 d . . . . .
C313 C 0.9598(2) 0.05284(16) 0.67884(18) 0.0209(8) Uani 1 1 d . . . . .
C314 C 0.9567(2) 0.10170(16) 0.73116(18) 0.0209(8) Uani 1 1 d . . . . .
C315 C 0.8758(2) 0.11487(16) 0.73715(18) 0.0206(8) Uani 1 1 d . . . . .
C316 C 0.7397(3) 0.0718(2) 0.6790(2) 0.0318(10) Uani 1 1 d . . . . .
H16A H 0.7178 0.1030 0.7103 0.048 Uiso 1 1 calc R U . . .
H16B H 0.7217 0.0259 0.6872 0.048 Uiso 1 1 calc R U . . .
H16C H 0.7215 0.0850 0.6326 0.048 Uiso 1 1 calc R U . . .
C317 C 0.8572(3) -0.01328(17) 0.59791(19) 0.0301(10) Uani 1 1 d . . . . .
H17A H 0.9047 -0.0326 0.5817 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8258 0.0100 0.5608 0.045 Uiso 1 1 calc R U . . .
H17C H 0.8254 -0.0494 0.6150 0.045 Uiso 1 1 calc R U . . .
C318 C 1.0344(3) 0.02378(18) 0.6554(2) 0.0306(10) Uani 1 1 d . . . . .
H18A H 1.0203 -0.0086 0.6190 0.046 Uiso 1 1 calc R U . . .
H18B H 1.0652 0.0009 0.6931 0.046 Uiso 1 1 calc R U . . .
H18C H 1.0662 0.0602 0.6389 0.046 Uiso 1 1 calc R U . . .
C319 C 1.0252(3) 0.13381(19) 0.7717(2) 0.0280(9) Uani 1 1 d . . . . .
H19A H 1.0748 0.1160 0.7576 0.042 Uiso 1 1 calc R U . . .
H19B H 1.0229 0.1239 0.8195 0.042 Uiso 1 1 calc R U . . .
H19C H 1.0233 0.1827 0.7647 0.042 Uiso 1 1 calc R U . . .
C320 C 0.8461(3) 0.16306(19) 0.7865(2) 0.0330(11) Uani 1 1 d . . . . .
H20A H 0.7880 0.1634 0.7809 0.050 Uiso 1 1 calc R U . . .
H20B H 0.8659 0.2085 0.7786 0.050 Uiso 1 1 calc R U . . .
H20C H 0.8650 0.1488 0.8324 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90369(9) -0.03283(6) -0.05238(8) 0.0609(4) Uani 1 1 d . . . . .
Cl2 Cl 0.89024(9) 0.11442(6) 0.00538(7) 0.0521(4) Uani 1 1 d . . . . .
C1S C 0.82075(16) 0.01507(12) -0.07425(14) 0.0332(11) Uani 1 1 d G . . . .
C2S C 0.81510(16) 0.07986(12) -0.04860(13) 0.0323(11) Uani 1 1 d G . . . .
C3S C 0.74867(19) 0.11911(10) -0.06810(14) 0.0399(13) Uani 1 1 d G . . . .
H3S H 0.7448 0.1634 -0.0506 0.048 Uiso 1 1 calc R U . . .
C4S C 0.68791(16) 0.09357(16) -0.11325(15) 0.0494(15) Uani 1 1 d G . . . .
H4S H 0.6425 0.1204 -0.1266 0.059 Uiso 1 1 calc R U . . .
C5S C 0.69356(16) 0.02879(17) -0.13890(13) 0.0510(14) Uani 1 1 d G . . . .
H5S H 0.6520 0.0113 -0.1698 0.061 Uiso 1 1 calc R U . . .
C6S C 0.7600(2) -0.01046(11) -0.11940(14) 0.0431(14) Uani 1 1 d G . . . .
H6S H 0.7638 -0.0547 -0.1369 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn N104 2.139(2) . ?
Sn N101 2.152(3) . ?
Sn N102 2.155(3) . ?
Sn N103 2.156(3) . ?
Sn Ir1 2.5841(2) . ?
N101 C108 1.372(4) . ?
N101 C105 1.387(4) . ?
N102 C109 1.385(4) . ?
N102 C112 1.395(4) . ?
N103 C116 1.375(4) . ?
N103 C113 1.386(4) . ?
N104 C101 1.378(4) . ?
N104 C104 1.406(4) . ?
N105 C104 1.298(4) . ?
N105 C105 1.352(4) . ?
N106 C109 1.312(4) . ?
N106 C108 1.351(4) . ?
N107 C112 1.305(4) . ?
N107 C113 1.340(4) . ?
N108 C101 1.314(4) . ?
N108 C116 1.344(4) . ?
C101 C102 1.465(4) . ?
C102 C103 1.373(5) . ?
C102 C117 1.390(5) . ?
C103 C120 1.395(4) . ?
C103 C104 1.448(5) . ?
C105 C106 1.423(5) . ?
C106 C121 1.397(4) . ?
C106 C107 1.407(5) . ?
C107 C124 1.386(5) . ?
C107 C108 1.444(4) . ?
C109 C110 1.465(4) . ?
C110 C125 1.385(5) . ?
C110 C111 1.395(5) . ?
C111 C128 1.390(4) . ?
C111 C112 1.453(5) . ?
C113 C114 1.420(5) . ?
C114 C129 1.408(4) . ?
C114 C115 1.416(5) . ?
C115 C132 1.393(5) . ?
C115 C116 1.426(4) . ?
C117 C118 1.383(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.392(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.376(5) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.379(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.408(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(5) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.388(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.389(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.379(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C130 1.377(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.414(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.376(5) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
Ir1 C204 1.857(3) . ?
Ir1 C201 1.992(4) . ?
Ir1 C203 2.070(4) . ?
Ir1 Ir3 2.72296(17) . ?
Ir1 Ir2 2.7319(2) . ?
Ir1 Ir4 2.76115(17) . ?
Ir2 C206 1.874(4) . ?
Ir2 C205 1.906(4) . ?
Ir2 C202 2.055(3) . ?
Ir2 C201 2.290(3) . ?
Ir2 Ir3 2.71015(18) . ?
Ir2 Ir4 2.7256(2) . ?
Ir3 C210 1.918(4) . ?
Ir3 C209 1.922(4) . ?
Ir3 C211 1.922(4) . ?
Ir3 Ir4 2.70911(18) . ?
Ir4 C208 1.877(3) . ?
Ir4 C207 1.912(4) . ?
Ir4 C202 2.113(4) . ?
Ir4 C203 2.144(4) . ?
C201 O201 1.156(4) . ?
C202 O202 1.166(4) . ?
C203 O203 1.163(5) . ?
C204 O204 1.138(4) . ?
C205 O205 1.134(4) . ?
C206 O206 1.135(5) . ?
C207 O207 1.123(4) . ?
C208 O208 1.137(4) . ?
C209 O209 1.136(4) . ?
C210 O210 1.137(4) . ?
C211 O211 1.139(5) . ?
Cr C315 2.185(3) . ?
Cr C311 2.192(3) . ?
Cr C304 2.192(3) . ?
Cr C312 2.194(3) . ?
Cr C305 2.194(3) . ?
Cr C303 2.196(3) . ?
Cr C302 2.197(4) . ?
Cr C313 2.198(3) . ?
Cr C301 2.203(4) . ?
Cr C314 2.203(4) . ?
C301 C305 1.417(5) . ?
C301 C302 1.426(5) . ?
C301 C306 1.503(5) . ?
C302 C303 1.417(5) . ?
C302 C307 1.502(5) . ?
C303 C304 1.417(5) . ?
C303 C308 1.509(5) . ?
C304 C305 1.438(5) . ?
C304 C309 1.497(6) . ?
C305 C310 1.510(5) . ?
C306 H6A 0.9800 . ?
C306 H6B 0.9800 . ?
C306 H6C 0.9800 . ?
C307 H7A 0.9800 . ?
C307 H7B 0.9800 . ?
C307 H7C 0.9800 . ?
C308 H8A 0.9800 . ?
C308 H8B 0.9800 . ?
C308 H8C 0.9800 . ?
C309 H9A 0.9800 . ?
C309 H9B 0.9800 . ?
C309 H9C 0.9800 . ?
C310 H10A 0.9800 . ?
C310 H10B 0.9800 . ?
C310 H10C 0.9800 . ?
C311 C315 1.425(5) . ?
C311 C312 1.428(5) . ?
C311 C316 1.497(6) . ?
C312 C313 1.419(6) . ?
C312 C317 1.498(5) . ?
C313 C314 1.430(5) . ?
C313 C318 1.511(5) . ?
C314 C315 1.415(5) . ?
C314 C319 1.486(6) . ?
C315 C320 1.499(5) . ?
C316 H16A 0.9800 . ?
C316 H16B 0.9800 . ?
C316 H16C 0.9800 . ?
C317 H17A 0.9800 . ?
C317 H17B 0.9800 . ?
C317 H17C 0.9800 . ?
C318 H18A 0.9800 . ?
C318 H18B 0.9800 . ?
C318 H18C 0.9800 . ?
C319 H19A 0.9800 . ?
C319 H19B 0.9800 . ?
C319 H19C 0.9800 . ?
C320 H20A 0.9800 . ?
C320 H20B 0.9800 . ?
C320 H20C 0.9800 . ?
Cl1 C1S 1.714(3) . ?
Cl2 C2S 1.721(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N104 Sn N101 80.91(11) . . ?
N104 Sn N102 130.87(10) . . ?
N101 Sn N102 80.31(10) . . ?
N104 Sn N103 80.91(10) . . ?
N101 Sn N103 133.84(10) . . ?
N102 Sn N103 80.35(10) . . ?
N104 Sn Ir1 120.60(7) . . ?
N101 Sn Ir1 111.71(7) . . ?
N102 Sn Ir1 108.52(7) . . ?
N103 Sn Ir1 114.10(7) . . ?
C108 N101 C105 108.6(3) . . ?
C108 N101 Sn 124.9(2) . . ?
C105 N101 Sn 122.3(2) . . ?
C109 N102 C112 108.8(3) . . ?
C109 N102 Sn 122.5(2) . . ?
C112 N102 Sn 121.2(2) . . ?
C116 N103 C113 108.1(3) . . ?
C116 N103 Sn 126.2(2) . . ?
C113 N103 Sn 124.5(2) . . ?
C101 N104 C104 108.5(3) . . ?
C101 N104 Sn 125.6(2) . . ?
C104 N104 Sn 123.0(2) . . ?
C104 N105 C105 123.2(3) . . ?
C109 N106 C108 122.5(3) . . ?
C112 N107 C113 123.2(3) . . ?
C101 N108 C116 121.8(3) . . ?
N108 C101 N104 129.3(3) . . ?
N108 C101 C102 122.4(3) . . ?
N104 C101 C102 108.3(3) . . ?
C103 C102 C117 122.6(3) . . ?
C103 C102 C101 107.3(3) . . ?
C117 C102 C101 130.0(3) . . ?
C102 C103 C120 120.5(3) . . ?
C102 C103 C104 108.1(3) . . ?
C120 C103 C104 131.3(3) . . ?
N105 C104 N104 127.8(3) . . ?
N105 C104 C103 124.2(3) . . ?
N104 C104 C103 107.8(3) . . ?
N105 C105 N101 127.4(3) . . ?
N105 C105 C106 123.6(3) . . ?
N101 C105 C106 108.8(3) . . ?
C121 C106 C107 121.2(3) . . ?
C121 C106 C105 131.4(3) . . ?
C107 C106 C105 107.4(3) . . ?
C124 C107 C106 120.6(3) . . ?
C124 C107 C108 133.1(3) . . ?
C106 C107 C108 106.3(3) . . ?
N106 C108 N101 127.2(3) . . ?
N106 C108 C107 124.0(3) . . ?
N101 C108 C107 108.9(3) . . ?
N106 C109 N102 128.7(3) . . ?
N106 C109 C110 122.7(3) . . ?
N102 C109 C110 108.6(3) . . ?
C125 C110 C111 121.4(3) . . ?
C125 C110 C109 131.9(3) . . ?
C111 C110 C109 106.7(3) . . ?
C128 C111 C110 121.2(3) . . ?
C128 C111 C112 131.0(3) . . ?
C110 C111 C112 107.8(3) . . ?
N107 C112 N102 128.4(3) . . ?
N107 C112 C111 123.4(3) . . ?
N102 C112 C111 108.1(3) . . ?
N107 C113 N103 126.7(3) . . ?
N107 C113 C114 124.0(3) . . ?
N103 C113 C114 109.1(3) . . ?
C129 C114 C115 120.0(3) . . ?
C129 C114 C113 133.0(3) . . ?
C115 C114 C113 106.9(3) . . ?
C132 C115 C114 121.4(3) . . ?
C132 C115 C116 131.9(3) . . ?
C114 C115 C116 106.5(3) . . ?
N108 C116 N103 128.0(3) . . ?
N108 C116 C115 122.5(3) . . ?
N103 C116 C115 109.4(3) . . ?
C118 C117 C102 116.6(4) . . ?
C118 C117 H117 121.7 . . ?
C102 C117 H117 121.7 . . ?
C117 C118 C119 121.1(3) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
C120 C119 C118 121.8(3) . . ?
C120 C119 H119 119.1 . . ?
C118 C119 H119 119.1 . . ?
C119 C120 C103 117.3(4) . . ?
C119 C120 H120 121.3 . . ?
C103 C120 H120 121.3 . . ?
C122 C121 C106 117.7(3) . . ?
C122 C121 H121 121.1 . . ?
C106 C121 H121 121.1 . . ?
C121 C122 C123 121.3(3) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 H122 119.3 . . ?
C124 C123 C122 120.8(4) . . ?
C124 C123 H123 119.6 . . ?
C122 C123 H123 119.6 . . ?
C123 C124 C107 118.4(3) . . ?
C123 C124 H124 120.8 . . ?
C107 C124 H124 120.8 . . ?
C110 C125 C126 117.4(3) . . ?
C110 C125 H125 121.3 . . ?
C126 C125 H125 121.3 . . ?
C125 C126 C127 120.9(3) . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C128 C127 C126 122.2(3) . . ?
C128 C127 H127 118.9 . . ?
C126 C127 H127 118.9 . . ?
C127 C128 C111 117.0(3) . . ?
C127 C128 H128 121.5 . . ?
C111 C128 H128 121.5 . . ?
C130 C129 C114 117.8(3) . . ?
C130 C129 H129 121.1 . . ?
C114 C129 H129 121.1 . . ?
C129 C130 C131 121.8(3) . . ?
C129 C130 H130 119.1 . . ?
C131 C130 H130 119.1 . . ?
C132 C131 C130 120.8(3) . . ?
C132 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C131 C132 C115 118.1(3) . . ?
C131 C132 H132 120.9 . . ?
C115 C132 H132 120.9 . . ?
C204 Ir1 C201 103.34(15) . . ?
C204 Ir1 C203 90.94(15) . . ?
C201 Ir1 C203 164.98(14) . . ?
C204 Ir1 Sn 90.03(9) . . ?
C201 Ir1 Sn 90.76(9) . . ?
C203 Ir1 Sn 93.90(9) . . ?
C204 Ir1 Ir3 102.87(9) . . ?
C201 Ir1 Ir3 86.53(9) . . ?
C203 Ir1 Ir3 85.76(9) . . ?
Sn Ir1 Ir3 167.097(7) . . ?
C204 Ir1 Ir2 150.43(11) . . ?
C201 Ir1 Ir2 55.34(10) . . ?
C203 Ir1 Ir2 109.67(10) . . ?
Sn Ir1 Ir2 108.765(7) . . ?
Ir3 Ir1 Ir2 59.581(5) . . ?
C204 Ir1 Ir4 135.24(11) . . ?
C201 Ir1 Ir4 114.83(10) . . ?
C203 Ir1 Ir4 50.24(10) . . ?
Sn Ir1 Ir4 111.109(7) . . ?
Ir3 Ir1 Ir4 59.202(5) . . ?
Ir2 Ir1 Ir4 59.495(5) . . ?
C206 Ir2 C205 97.53(16) . . ?
C206 Ir2 C202 102.67(16) . . ?
C205 Ir2 C202 95.60(13) . . ?
C206 Ir2 C201 95.98(15) . . ?
C205 Ir2 C201 96.05(13) . . ?
C202 Ir2 C201 156.46(16) . . ?
C206 Ir2 Ir3 93.58(11) . . ?
C205 Ir2 Ir3 168.81(11) . . ?
C202 Ir2 Ir3 83.24(9) . . ?
C201 Ir2 Ir3 81.37(9) . . ?
C206 Ir2 Ir4 140.85(10) . . ?
C205 Ir2 Ir4 111.13(11) . . ?
C202 Ir2 Ir4 50.10(11) . . ?
C201 Ir2 Ir4 106.48(10) . . ?
Ir3 Ir2 Ir4 59.786(5) . . ?
C206 Ir2 Ir1 132.99(12) . . ?
C205 Ir2 Ir1 110.53(11) . . ?
C202 Ir2 Ir1 110.87(11) . . ?
C201 Ir2 Ir1 45.70(10) . . ?
Ir3 Ir2 Ir1 60.045(5) . . ?
Ir4 Ir2 Ir1 60.786(5) . . ?
C210 Ir3 C209 100.87(16) . . ?
C210 Ir3 C211 104.51(16) . . ?
C209 Ir3 C211 102.72(16) . . ?
C210 Ir3 Ir4 94.04(10) . . ?
C209 Ir3 Ir4 150.82(10) . . ?
C211 Ir3 Ir4 97.53(11) . . ?
C210 Ir3 Ir2 97.04(11) . . ?
C209 Ir3 Ir2 92.73(11) . . ?
C211 Ir3 Ir2 150.37(11) . . ?
Ir4 Ir3 Ir2 60.391(5) . . ?
C210 Ir3 Ir1 151.90(10) . . ?
C209 Ir3 Ir1 96.97(10) . . ?
C211 Ir3 Ir1 92.40(11) . . ?
Ir4 Ir3 Ir1 61.101(4) . . ?
Ir2 Ir3 Ir1 60.374(5) . . ?
C208 Ir4 C207 95.02(14) . . ?
C208 Ir4 C202 101.17(15) . . ?
C207 Ir4 C202 95.36(15) . . ?
C208 Ir4 C203 99.60(15) . . ?
C207 Ir4 C203 95.04(14) . . ?
C202 Ir4 C203 155.81(13) . . ?
C208 Ir4 Ir3 92.24(10) . . ?
C207 Ir4 Ir3 172.67(11) . . ?
C202 Ir4 Ir3 82.23(9) . . ?
C203 Ir4 Ir3 84.71(9) . . ?
C208 Ir4 Ir2 137.87(11) . . ?
C207 Ir4 Ir2 113.52(12) . . ?
C202 Ir4 Ir2 48.25(9) . . ?
C203 Ir4 Ir2 107.57(10) . . ?
Ir3 Ir4 Ir2 59.823(5) . . ?
C208 Ir4 Ir1 135.07(10) . . ?
C207 Ir4 Ir1 114.99(10) . . ?
C202 Ir4 Ir1 107.95(9) . . ?
C203 Ir4 Ir1 47.91(10) . . ?
Ir3 Ir4 Ir1 59.697(4) . . ?
Ir2 Ir4 Ir1 59.719(5) . . ?
O201 C201 Ir1 151.1(3) . . ?
O201 C201 Ir2 129.9(3) . . ?
Ir1 C201 Ir2 78.95(12) . . ?
O202 C202 Ir2 139.1(3) . . ?
O202 C202 Ir4 139.2(3) . . ?
Ir2 C202 Ir4 81.65(13) . . ?
O203 C203 Ir1 142.5(3) . . ?
O203 C203 Ir4 135.6(3) . . ?
Ir1 C203 Ir4 81.86(14) . . ?
O204 C204 Ir1 176.2(3) . . ?
O205 C205 Ir2 175.8(3) . . ?
O206 C206 Ir2 176.3(4) . . ?
O207 C207 Ir4 173.8(3) . . ?
O208 C208 Ir4 177.6(4) . . ?
O209 C209 Ir3 175.2(4) . . ?
O210 C210 Ir3 178.2(3) . . ?
O211 C211 Ir3 178.7(3) . . ?
C315 Cr C311 38.01(14) . . ?
C315 Cr C304 138.81(14) . . ?
C311 Cr C304 176.62(14) . . ?
C315 Cr C312 63.40(13) . . ?
C311 Cr C312 38.02(13) . . ?
C304 Cr C312 144.43(13) . . ?
C315 Cr C305 115.89(13) . . ?
C311 Cr C305 139.41(13) . . ?
C304 Cr C305 38.28(12) . . ?
C312 Cr C305 176.66(15) . . ?
C315 Cr C303 175.30(16) . . ?
C311 Cr C303 145.60(14) . . ?
C304 Cr C303 37.67(13) . . ?
C312 Cr C303 117.68(12) . . ?
C305 Cr C303 63.32(12) . . ?
C315 Cr C302 146.81(15) . . ?
C311 Cr C302 118.86(15) . . ?
C304 Cr C302 63.21(14) . . ?
C312 Cr C302 115.31(14) . . ?
C305 Cr C302 63.28(13) . . ?
C303 Cr C302 37.62(13) . . ?
C315 Cr C313 63.10(13) . . ?
C311 Cr C313 63.28(14) . . ?
C304 Cr C313 117.29(14) . . ?
C312 Cr C313 37.70(15) . . ?
C305 Cr C313 145.39(16) . . ?
C303 Cr C313 114.62(13) . . ?
C302 Cr C313 138.15(13) . . ?
C315 Cr C301 119.58(13) . . ?
C311 Cr C301 116.45(14) . . ?
C304 Cr C301 63.25(14) . . ?
C312 Cr C301 139.46(16) . . ?
C305 Cr C301 37.58(14) . . ?
C303 Cr C301 62.97(13) . . ?
C302 Cr C301 37.82(12) . . ?
C313 Cr C301 175.77(14) . . ?
C315 Cr C314 37.62(14) . . ?
C311 Cr C314 63.41(15) . . ?
C304 Cr C314 114.76(15) . . ?
C312 Cr C314 63.40(14) . . ?
C305 Cr C314 118.28(14) . . ?
C303 Cr C314 138.05(15) . . ?
C302 Cr C314 175.10(13) . . ?
C313 Cr C314 37.93(13) . . ?
C301 Cr C314 146.19(13) . . ?
C305 C301 C302 108.3(3) . . ?
C305 C301 C306 125.9(3) . . ?
C302 C301 C306 125.8(4) . . ?
C305 C301 Cr 70.9(2) . . ?
C302 C301 Cr 70.9(2) . . ?
C306 C301 Cr 126.0(2) . . ?
C303 C302 C301 107.9(3) . . ?
C303 C302 C307 125.0(3) . . ?
C301 C302 C307 127.2(3) . . ?
C303 C302 Cr 71.2(2) . . ?
C301 C302 Cr 71.3(2) . . ?
C307 C302 Cr 123.7(2) . . ?
C304 C303 C302 108.6(3) . . ?
C304 C303 C308 125.9(4) . . ?
C302 C303 C308 125.5(3) . . ?
C304 C303 Cr 71.0(2) . . ?
C302 C303 Cr 71.2(2) . . ?
C308 C303 Cr 124.1(2) . . ?
C303 C304 C305 107.6(3) . . ?
C303 C304 C309 126.2(3) . . ?
C305 C304 C309 126.2(3) . . ?
C303 C304 Cr 71.33(19) . . ?
C305 C304 Cr 70.95(19) . . ?
C309 C304 Cr 123.7(3) . . ?
C301 C305 C304 107.7(3) . . ?
C301 C305 C310 126.3(3) . . ?
C304 C305 C310 126.1(4) . . ?
C301 C305 Cr 71.54(19) . . ?
C304 C305 Cr 70.77(19) . . ?
C310 C305 Cr 123.5(3) . . ?
C301 C306 H6A 109.5 . . ?
C301 C306 H6B 109.5 . . ?
H6A C306 H6B 109.5 . . ?
C301 C306 H6C 109.5 . . ?
H6A C306 H6C 109.5 . . ?
H6B C306 H6C 109.5 . . ?
C302 C307 H7A 109.5 . . ?
C302 C307 H7B 109.5 . . ?
H7A C307 H7B 109.5 . . ?
C302 C307 H7C 109.5 . . ?
H7A C307 H7C 109.5 . . ?
H7B C307 H7C 109.5 . . ?
C303 C308 H8A 109.5 . . ?
C303 C308 H8B 109.5 . . ?
H8A C308 H8B 109.5 . . ?
C303 C308 H8C 109.5 . . ?
H8A C308 H8C 109.5 . . ?
H8B C308 H8C 109.5 . . ?
C304 C309 H9A 109.5 . . ?
C304 C309 H9B 109.5 . . ?
H9A C309 H9B 109.5 . . ?
C304 C309 H9C 109.5 . . ?
H9A C309 H9C 109.5 . . ?
H9B C309 H9C 109.5 . . ?
C305 C310 H10A 109.5 . . ?
C305 C310 H10B 109.5 . . ?
H10A C310 H10B 109.5 . . ?
C305 C310 H10C 109.5 . . ?
H10A C310 H10C 109.5 . . ?
H10B C310 H10C 109.5 . . ?
C315 C311 C312 107.5(4) . . ?
C315 C311 C316 126.8(3) . . ?
C312 C311 C316 125.7(4) . . ?
C315 C311 Cr 70.72(19) . . ?
C312 C311 Cr 71.06(19) . . ?
C316 C311 Cr 123.6(3) . . ?
C313 C312 C311 107.9(3) . . ?
C313 C312 C317 126.0(3) . . ?
C311 C312 C317 126.1(4) . . ?
C313 C312 Cr 71.30(18) . . ?
C311 C312 Cr 70.92(18) . . ?
C317 C312 Cr 123.4(2) . . ?
C312 C313 C314 108.4(3) . . ?
C312 C313 C318 126.0(3) . . ?
C314 C313 C318 125.6(4) . . ?
C312 C313 Cr 71.0(2) . . ?
C314 C313 Cr 71.25(19) . . ?
C318 C313 Cr 124.0(2) . . ?
C315 C314 C313 107.4(3) . . ?
C315 C314 C319 125.7(3) . . ?
C313 C314 C319 126.9(4) . . ?
C315 C314 Cr 70.5(2) . . ?
C313 C314 Cr 70.8(2) . . ?
C319 C314 Cr 123.5(2) . . ?
C314 C315 C311 108.8(3) . . ?
C314 C315 C320 124.8(4) . . ?
C311 C315 C320 126.4(4) . . ?
C314 C315 Cr 71.90(19) . . ?
C311 C315 Cr 71.27(19) . . ?
C320 C315 Cr 123.6(2) . . ?
C311 C316 H16A 109.5 . . ?
C311 C316 H16B 109.5 . . ?
H16A C316 H16B 109.5 . . ?
C311 C316 H16C 109.5 . . ?
H16A C316 H16C 109.5 . . ?
H16B C316 H16C 109.5 . . ?
C312 C317 H17A 109.5 . . ?
C312 C317 H17B 109.5 . . ?
H17A C317 H17B 109.5 . . ?
C312 C317 H17C 109.5 . . ?
H17A C317 H17C 109.5 . . ?
H17B C317 H17C 109.5 . . ?
C313 C318 H18A 109.5 . . ?
C313 C318 H18B 109.5 . . ?
H18A C318 H18B 109.5 . . ?
C313 C318 H18C 109.5 . . ?
H18A C318 H18C 109.5 . . ?
H18B C318 H18C 109.5 . . ?
C314 C319 H19A 109.5 . . ?
C314 C319 H19B 109.5 . . ?
H19A C319 H19B 109.5 . . ?
C314 C319 H19C 109.5 . . ?
H19A C319 H19C 109.5 . . ?
H19B C319 H19C 109.5 . . ?
C315 C320 H20A 109.5 . . ?
C315 C320 H20B 109.5 . . ?
H20A C320 H20B 109.5 . . ?
C315 C320 H20C 109.5 . . ?
H20A C320 H20C 109.5 . . ?
H20B C320 H20C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.34(19) . . ?
C6S C1S Cl1 119.63(19) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 118.43(18) . . ?
C1S C2S Cl2 121.54(18) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C116 N108 C101 N104 -4.6(5) . . . . ?
C116 N108 C101 C102 174.3(3) . . . . ?
C104 N104 C101 N108 179.2(3) . . . . ?
Sn N104 C101 N108 -19.7(5) . . . . ?
C104 N104 C101 C102 0.2(3) . . . . ?
Sn N104 C101 C102 161.3(2) . . . . ?
N108 C101 C102 C103 179.4(3) . . . . ?
N104 C101 C102 C103 -1.5(4) . . . . ?
N108 C101 C102 C117 -1.9(6) . . . . ?
N104 C101 C102 C117 177.2(3) . . . . ?
C117 C102 C103 C120 1.1(5) . . . . ?
C101 C102 C103 C120 179.9(3) . . . . ?
C117 C102 C103 C104 -176.7(3) . . . . ?
C101 C102 C103 C104 2.1(4) . . . . ?
C105 N105 C104 N104 5.4(5) . . . . ?
C105 N105 C104 C103 -169.3(3) . . . . ?
C101 N104 C104 N105 -174.3(3) . . . . ?
Sn N104 C104 N105 24.0(4) . . . . ?
C101 N104 C104 C103 1.1(3) . . . . ?
Sn N104 C104 C103 -160.6(2) . . . . ?
C102 C103 C104 N105 173.6(3) . . . . ?
C120 C103 C104 N105 -3.9(6) . . . . ?
C102 C103 C104 N104 -2.0(4) . . . . ?
C120 C103 C104 N104 -179.5(3) . . . . ?
C104 N105 C105 N101 -3.8(5) . . . . ?
C104 N105 C105 C106 170.9(3) . . . . ?
C108 N101 C105 N105 175.3(3) . . . . ?
Sn N101 C105 N105 -26.7(4) . . . . ?
C108 N101 C105 C106 0.0(3) . . . . ?
Sn N101 C105 C106 158.0(2) . . . . ?
N105 C105 C106 C121 2.7(6) . . . . ?
N101 C105 C106 C121 178.2(3) . . . . ?
N105 C105 C106 C107 -175.0(3) . . . . ?
N101 C105 C106 C107 0.6(4) . . . . ?
C121 C106 C107 C124 -1.0(5) . . . . ?
C105 C106 C107 C124 176.9(3) . . . . ?
C121 C106 C107 C108 -178.8(3) . . . . ?
C105 C106 C107 C108 -0.9(3) . . . . ?
C109 N106 C108 N101 2.7(5) . . . . ?
C109 N106 C108 C107 -177.0(3) . . . . ?
C105 N101 C108 N106 179.7(3) . . . . ?
Sn N101 C108 N106 22.4(4) . . . . ?
C105 N101 C108 C107 -0.5(3) . . . . ?
Sn N101 C108 C107 -157.8(2) . . . . ?
C124 C107 C108 N106 3.2(6) . . . . ?
C106 C107 C108 N106 -179.4(3) . . . . ?
C124 C107 C108 N101 -176.5(3) . . . . ?
C106 C107 C108 N101 0.9(4) . . . . ?
C108 N106 C109 N102 2.0(5) . . . . ?
C108 N106 C109 C110 -177.9(3) . . . . ?
C112 N102 C109 N106 179.9(3) . . . . ?
Sn N102 C109 N106 -30.3(4) . . . . ?
C112 N102 C109 C110 -0.3(3) . . . . ?
Sn N102 C109 C110 149.6(2) . . . . ?
N106 C109 C110 C125 1.5(5) . . . . ?
N102 C109 C110 C125 -178.4(3) . . . . ?
N106 C109 C110 C111 179.1(3) . . . . ?
N102 C109 C110 C111 -0.8(3) . . . . ?
C125 C110 C111 C128 0.8(5) . . . . ?
C109 C110 C111 C128 -177.2(3) . . . . ?
C125 C110 C111 C112 179.4(3) . . . . ?
C109 C110 C111 C112 1.4(3) . . . . ?
C113 N107 C112 N102 1.0(5) . . . . ?
C113 N107 C112 C111 -177.2(3) . . . . ?
C109 N102 C112 N107 -177.3(3) . . . . ?
Sn N102 C112 N107 32.4(4) . . . . ?
C109 N102 C112 C111 1.2(3) . . . . ?
Sn N102 C112 C111 -149.2(2) . . . . ?
C128 C111 C112 N107 -4.7(5) . . . . ?
C110 C111 C112 N107 176.9(3) . . . . ?
C128 C111 C112 N102 176.8(3) . . . . ?
C110 C111 C112 N102 -1.6(3) . . . . ?
C112 N107 C113 N103 -9.6(5) . . . . ?
C112 N107 C113 C114 165.2(3) . . . . ?
C116 N103 C113 N107 174.7(3) . . . . ?
Sn N103 C113 N107 -17.4(4) . . . . ?
C116 N103 C113 C114 -0.7(3) . . . . ?
Sn N103 C113 C114 167.2(2) . . . . ?
N107 C113 C114 C129 1.0(6) . . . . ?
N103 C113 C114 C129 176.6(3) . . . . ?
N107 C113 C114 C115 -174.7(3) . . . . ?
N103 C113 C114 C115 0.8(3) . . . . ?
C129 C114 C115 C132 -1.8(5) . . . . ?
C113 C114 C115 C132 174.6(3) . . . . ?
C129 C114 C115 C116 -177.1(3) . . . . ?
C113 C114 C115 C116 -0.6(3) . . . . ?
C101 N108 C116 N103 6.6(5) . . . . ?
C101 N108 C116 C115 -169.8(3) . . . . ?
C113 N103 C116 N108 -176.5(3) . . . . ?
Sn N103 C116 N108 15.9(5) . . . . ?
C113 N103 C116 C115 0.3(4) . . . . ?
Sn N103 C116 C115 -167.4(2) . . . . ?
C132 C115 C116 N108 2.7(6) . . . . ?
C114 C115 C116 N108 177.2(3) . . . . ?
C132 C115 C116 N103 -174.3(3) . . . . ?
C114 C115 C116 N103 0.3(4) . . . . ?
C103 C102 C117 C118 -1.3(5) . . . . ?
C101 C102 C117 C118 -179.8(3) . . . . ?
C102 C117 C118 C119 0.5(5) . . . . ?
C117 C118 C119 C120 0.5(6) . . . . ?
C118 C119 C120 C103 -0.7(6) . . . . ?
C102 C103 C120 C119 -0.1(5) . . . . ?
C104 C103 C120 C119 177.1(3) . . . . ?
C107 C106 C121 C122 0.3(5) . . . . ?
C105 C106 C121 C122 -177.1(3) . . . . ?
C106 C121 C122 C123 0.7(5) . . . . ?
C121 C122 C123 C124 -1.0(6) . . . . ?
C122 C123 C124 C107 0.2(5) . . . . ?
C106 C107 C124 C123 0.8(5) . . . . ?
C108 C107 C124 C123 177.9(3) . . . . ?
C111 C110 C125 C126 -1.0(5) . . . . ?
C109 C110 C125 C126 176.4(3) . . . . ?
C110 C125 C126 C127 0.1(5) . . . . ?
C125 C126 C127 C128 1.1(5) . . . . ?
C126 C127 C128 C111 -1.4(5) . . . . ?
C110 C111 C128 C127 0.4(5) . . . . ?
C112 C111 C128 C127 -177.8(3) . . . . ?
C115 C114 C129 C130 -0.1(5) . . . . ?
C113 C114 C129 C130 -175.4(3) . . . . ?
C114 C129 C130 C131 1.5(5) . . . . ?
C129 C130 C131 C132 -1.2(5) . . . . ?
C130 C131 C132 C115 -0.7(5) . . . . ?
C114 C115 C132 C131 2.2(5) . . . . ?
C116 C115 C132 C131 176.1(3) . . . . ?
C305 C301 C302 C303 -0.8(4) . . . . ?
C306 C301 C302 C303 176.7(3) . . . . ?
Cr C301 C302 C303 -62.2(2) . . . . ?
C305 C301 C302 C307 179.9(3) . . . . ?
C306 C301 C302 C307 -2.6(6) . . . . ?
Cr C301 C302 C307 118.5(4) . . . . ?
C305 C301 C302 Cr 61.3(2) . . . . ?
C306 C301 C302 Cr -121.2(3) . . . . ?
C301 C302 C303 C304 0.7(4) . . . . ?
C307 C302 C303 C304 -179.9(3) . . . . ?
Cr C302 C303 C304 -61.5(2) . . . . ?
C301 C302 C303 C308 -178.7(3) . . . . ?
C307 C302 C303 C308 0.6(5) . . . . ?
Cr C302 C303 C308 119.0(3) . . . . ?
C301 C302 C303 Cr 62.3(2) . . . . ?
C307 C302 C303 Cr -118.4(3) . . . . ?
C302 C303 C304 C305 -0.4(4) . . . . ?
C308 C303 C304 C305 179.1(3) . . . . ?
Cr C303 C304 C305 -62.0(2) . . . . ?
C302 C303 C304 C309 -179.8(3) . . . . ?
C308 C303 C304 C309 -0.3(6) . . . . ?
Cr C303 C304 C309 118.6(4) . . . . ?
C302 C303 C304 Cr 61.7(2) . . . . ?
C308 C303 C304 Cr -118.9(3) . . . . ?
C302 C301 C305 C304 0.6(4) . . . . ?
C306 C301 C305 C304 -176.9(3) . . . . ?
Cr C301 C305 C304 61.9(2) . . . . ?
C302 C301 C305 C310 -179.8(3) . . . . ?
C306 C301 C305 C310 2.7(6) . . . . ?
Cr C301 C305 C310 -118.5(4) . . . . ?
C302 C301 C305 Cr -61.3(2) . . . . ?
C306 C301 C305 Cr 121.2(4) . . . . ?
C303 C304 C305 C301 -0.1(4) . . . . ?
C309 C304 C305 C301 179.2(3) . . . . ?
Cr C304 C305 C301 -62.4(2) . . . . ?
C303 C304 C305 C310 -179.7(3) . . . . ?
C309 C304 C305 C310 -0.4(6) . . . . ?
Cr C304 C305 C310 118.0(4) . . . . ?
C303 C304 C305 Cr 62.3(2) . . . . ?
C309 C304 C305 Cr -118.3(4) . . . . ?
C315 C311 C312 C313 0.3(4) . . . . ?
C316 C311 C312 C313 -179.7(3) . . . . ?
Cr C311 C312 C313 62.1(2) . . . . ?
C315 C311 C312 C317 -179.7(3) . . . . ?
C316 C311 C312 C317 0.3(5) . . . . ?
Cr C311 C312 C317 -117.9(3) . . . . ?
C315 C311 C312 Cr -61.7(2) . . . . ?
C316 C311 C312 Cr 118.3(3) . . . . ?
C311 C312 C313 C314 0.0(4) . . . . ?
C317 C312 C313 C314 180.0(3) . . . . ?
Cr C312 C313 C314 61.8(2) . . . . ?
C311 C312 C313 C318 179.5(3) . . . . ?
C317 C312 C313 C318 -0.5(5) . . . . ?
Cr C312 C313 C318 -118.7(3) . . . . ?
C311 C312 C313 Cr -61.8(2) . . . . ?
C317 C312 C313 Cr 118.2(3) . . . . ?
C312 C313 C314 C315 -0.3(4) . . . . ?
C318 C313 C314 C315 -179.8(3) . . . . ?
Cr C313 C314 C315 61.3(2) . . . . ?
C312 C313 C314 C319 -179.7(3) . . . . ?
C318 C313 C314 C319 0.8(5) . . . . ?
Cr C313 C314 C319 -118.0(4) . . . . ?
C312 C313 C314 Cr -61.6(2) . . . . ?
C318 C313 C314 Cr 118.9(3) . . . . ?
C313 C314 C315 C311 0.5(4) . . . . ?
C319 C314 C315 C311 179.9(3) . . . . ?
Cr C314 C315 C311 62.1(2) . . . . ?
C313 C314 C315 C320 179.7(3) . . . . ?
C319 C314 C315 C320 -1.0(5) . . . . ?
Cr C314 C315 C320 -118.8(3) . . . . ?
C313 C314 C315 Cr -61.5(2) . . . . ?
C319 C314 C315 Cr 117.8(3) . . . . ?
C312 C311 C315 C314 -0.5(4) . . . . ?
C316 C311 C315 C314 179.5(3) . . . . ?
Cr C311 C315 C314 -62.5(2) . . . . ?
C312 C311 C315 C320 -179.7(3) . . . . ?
C316 C311 C315 C320 0.3(6) . . . . ?
Cr C311 C315 C320 118.4(3) . . . . ?
C312 C311 C315 Cr 61.9(2) . . . . ?
C316 C311 C315 Cr -118.0(4) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl1 C1S C2S C3S 178.1(2) . . . . ?
C6S C1S C2S Cl2 -178.0(2) . . . . ?
Cl1 C1S C2S Cl2 0.15(19) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
Cl2 C2S C3S C4S 178.04(19) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
Cl1 C1S C6S C5S -178.14(19) . . . . ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.172

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_exp_1027_int1
_database_code_depnum_ccdc_archive 'CCDC 2264904'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-23
_chemical_oxdiff_formula         'C528  N80  O80  Cl32  K8  Fe8  Sn8  '
_diffrn_orient_matrix_UB_11      -0.0008481000
_diffrn_orient_matrix_UB_12      -0.0485144000
_diffrn_orient_matrix_UB_13      0.0018495000
_diffrn_orient_matrix_UB_21      0.0006765000
_diffrn_orient_matrix_UB_22      -0.0050626000
_diffrn_orient_matrix_UB_23      -0.0177677000
_diffrn_orient_matrix_UB_31      0.0312226000
_diffrn_orient_matrix_UB_32      -0.0011997000
_diffrn_orient_matrix_UB_33      0.0004239000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(3)
 0.51(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O403-C409 \\sim O403-C419
 with sigma of 0.02
 O404-C410 \\sim O404-C420
 with sigma of 0.02
 C409-C410 \\sim C419-C420
 with sigma of 0.02
 O403-C410 \\sim O403-C420
 with sigma of 0.04
 O404-C409 \\sim O404-C419
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C124 \\sim C135 \\sim C133 \\sim C102 \\sim C128 \\sim C125 \\sim C134 \\sim
C103 \\sim C113 \\sim C109 \\sim C118 \\sim C110 \\sim C114 \\sim C122 \\sim
C127 \\sim C131 \\sim C136 \\sim C104 \\sim C115 \\sim C116 \\sim C117 \\sim
C107 \\sim C106 \\sim C132 \\sim C111 \\sim C123 \\sim C130 \\sim C105 \\sim
C121 \\sim C126 \\sim C112 \\sim C120 \\sim C101 \\sim C119 \\sim C108 \\sim
C129: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
N104 \\sim N106 \\sim N101 \\sim N105 \\sim N107 \\sim N103 \\sim N102 \\sim
N00O: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
C233 \\sim C220 \\sim C219 \\sim C234 \\sim C203 \\sim C235 \\sim C204 \\sim
C236 \\sim C226 \\sim C201 \\sim C211 \\sim C208 \\sim C227 \\sim C209 \\sim
C212 \\sim C216 \\sim C228 \\sim C217 \\sim C231 \\sim C224 \\sim C206 \\sim
C225 \\sim C214 \\sim C232 \\sim C222 \\sim C202 \\sim C230 \\sim C207 \\sim
C205 \\sim C210 \\sim C213 \\sim C215 \\sim C221 \\sim C218 \\sim C223 \\sim
C229: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
N201 \\sim N208 \\sim N204 \\sim N203 \\sim N202 \\sim N205 \\sim N207 \\sim
N206: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C409) = Uanis(C419)
Uanis(C420) = Uanis(C410)
Uanis(N103) = Uanis(N107) = Uanis(N00O) = Uanis(N101) = Uanis(N102) =
Uanis(N104) = Uanis(N105) = Uanis(N106)
Uanis(N201) = Uanis(N208) = Uanis(N204) = Uanis(N203) = Uanis(N202) =
Uanis(N205) = Uanis(N207) = Uanis(N206)
5. Others
 Sof(C419)=Sof(H41S)=Sof(H41T)=Sof(C420)=Sof(H42A)=Sof(H42B)=1-FVAR(1)
 Sof(C409)=Sof(H40Q)=Sof(H40R)=Sof(C410)=Sof(H41A)=Sof(H41B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R),
 C419(H41S,H41T), C420(H42A,H42B)
6.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C127(H127), C128(H128), C129(H129), C130(H130), C203(H203), C204(H204),
 C205(H205), C206(H206), C211(H211), C212(H212), C213(H213), C214(H214),
 C219(H219), C220(H220), C221(H221), C222(H222), C227(H227), C228(H228),
 C229(H229), C230(H230), C53(H53), C54(H54), C55(H55), C56(H56), C63(H63),
 C64(H64), C65(H65), C66(H66), C73(H73), C74(H74), C75(H75), C76(H76), C83(H83),
  C84(H84), C85(H85), C86(H86)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.108
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C132 H120 Cl8 Fe2 K2 N20 O20 Sn2'
_chemical_formula_moiety         
'2(C36 H16 Fe N8 O4 Sn), 2(C18 H36 K N2 O6), 4(C6 H4 Cl2)'
_chemical_formula_weight         3017.35
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   22.7101(6)
_cell_length_b                   14.5414(8)
_cell_length_c                   39.6766(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13102.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17493
_cell_measurement_theta_min      1.7220
_cell_measurement_theta_max      24.1380
_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.977
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  89.00   1.00   75.00    --    8.58  19.00-180.00  124
  2  ω    -71.00  -3.00   1.00   75.00    --    8.58 -19.00   0.00   68
  3  ω    -60.00 -32.00   1.00   75.00    --    8.58 -19.00  90.00   28
  4  ω    -47.00 -19.00   1.00   75.00    --    8.58 -37.00 -60.00   28
  5  ω    -41.00  16.00   1.00   75.00    --   -8.74 -39.00 -75.84   57
  6  ω    -33.00  11.00   1.00   75.00    --   -8.74 -40.00 -10.69   44
  7  ω    -83.00  17.00   1.00   75.00    --   -8.74 -40.00-152.44  100
;
_diffrn_reflns_number            150665
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             28632
_reflns_number_gt                18600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.993
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         28632
_refine_ls_number_parameters     1599
_refine_ls_number_restraints     1518
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(3)
2 0.51(3)

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0149
0 0 -1 0.0106
0 -1 0 0.1298
0 1 0 0.1207
1 0 0 0.1673
-1 0 0 0.3100

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 -0.0001 0.9938 0.0018 -0.0177 0.0004
-0.0007 0.0001 -0.9938 -0.0018 0.0177 -0.0004
0.0000 -0.9946 0.0007 0.0483 0.0050 0.0012
-0.0000 0.9946 -0.0007 -0.0483 -0.0050 -0.0012
0.9953 0.0000 -0.0011 -0.0008 0.0007 0.0311
-0.9953 -0.0000 0.0011 0.0008 -0.0007 -0.0311

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
Sn11 Sn 0.70288(3) 0.07254(5) 0.35615(2) 0.01113(17) Uani 1 1 d . U . . .
Fe11 Fe 0.74654(7) 0.20537(12) 0.32611(4) 0.0154(4) Uani 1 1 d . U . . .
O133 O 0.8039(4) 0.0730(7) 0.2812(2) 0.036(2) Uani 1 1 d . U . . .
O134 O 0.6263(4) 0.2589(6) 0.3081(3) 0.034(2) Uani 1 1 d . U . . .
O135 O 0.7908(4) 0.2597(8) 0.3927(2) 0.044(3) Uani 1 1 d . U . . .
O136 O 0.8062(4) 0.3611(8) 0.2942(3) 0.048(3) Uani 1 1 d . U . . .
N00O N 0.5548(4) 0.1288(7) 0.3759(2) 0.0129(8) Uani 1 1 d . U . . .
N101 N 0.6166(4) 0.0352(7) 0.3392(2) 0.0129(8) Uani 1 1 d . U . . .
N102 N 0.6421(4) -0.0681(7) 0.2932(2) 0.0129(8) Uani 1 1 d . U . . .
N103 N 0.7231(4) -0.0578(6) 0.3331(2) 0.0129(8) Uani 1 1 d . U . . .
N104 N 0.8165(4) -0.0939(6) 0.3607(2) 0.0129(8) Uani 1 1 d . U . . .
N105 N 0.7594(3) 0.0142(6) 0.3941(2) 0.0129(8) Uani 1 1 d . U . . .
N106 N 0.7287(4) 0.1043(6) 0.4431(2) 0.0129(8) Uani 1 1 d . U . . .
N107 N 0.6524(4) 0.1066(6) 0.4007(2) 0.0129(8) Uani 1 1 d . U . . .
C101 C 0.5648(4) 0.0793(8) 0.3491(3) 0.0144(12) Uani 1 1 d . U . . .
C102 C 0.5188(5) 0.0563(8) 0.3245(3) 0.0144(10) Uani 1 1 d . U . . .
C103 C 0.4585(4) 0.0766(8) 0.3239(3) 0.0146(11) Uani 1 1 d . U . . .
H103 H 0.440445 0.113332 0.340795 0.018 Uiso 1 1 calc R U . . .
C104 C 0.4263(5) 0.0397(8) 0.2969(3) 0.0149(11) Uani 1 1 d . U . . .
H104 H 0.385383 0.052484 0.295414 0.018 Uiso 1 1 calc R U . . .
C105 C 0.4517(4) -0.0134(8) 0.2731(3) 0.0150(11) Uani 1 1 d . U . . .
H105 H 0.427958 -0.036945 0.255345 0.018 Uiso 1 1 calc R U . . .
C106 C 0.5115(4) -0.0347(8) 0.2736(3) 0.0148(11) Uani 1 1 d . U . . .
H106 H 0.529246 -0.070656 0.256347 0.018 Uiso 1 1 calc R U . . .
C107 C 0.5437(4) -0.0010(8) 0.3004(3) 0.0144(10) Uani 1 1 d . U . . .
C108 C 0.6052(4) -0.0126(8) 0.3097(3) 0.0142(12) Uani 1 1 d . U . . .
C109 C 0.6952(4) -0.0895(8) 0.3044(3) 0.0145(12) Uani 1 1 d . U . . .
C110 C 0.7328(5) -0.1589(8) 0.2886(3) 0.0149(10) Uani 1 1 d . U . . .
C111 C 0.7244(5) -0.2129(8) 0.2605(3) 0.0154(11) Uani 1 1 d . U . . .
H111 H 0.689903 -0.207056 0.247066 0.018 Uiso 1 1 calc R U . . .
C112 C 0.7673(4) -0.2753(8) 0.2524(3) 0.0158(11) Uani 1 1 d . U . . .
H112 H 0.762826 -0.312112 0.232823 0.019 Uiso 1 1 calc R U . . .
C113 C 0.8181(5) -0.2862(8) 0.2725(3) 0.0157(11) Uani 1 1 d . U . . .
H113 H 0.846595 -0.331328 0.266772 0.019 Uiso 1 1 calc R U . . .
C114 C 0.8262(5) -0.2308(8) 0.3005(3) 0.0153(11) Uani 1 1 d . U . . .
H114 H 0.860744 -0.236283 0.313850 0.018 Uiso 1 1 calc R U . . .
C115 C 0.7834(4) -0.1677(8) 0.3087(3) 0.0149(10) Uani 1 1 d . U . . .
C116 C 0.7776(4) -0.1024(8) 0.3363(3) 0.0145(12) Uani 1 1 d . U . . .
C117 C 0.8077(5) -0.0416(8) 0.3874(3) 0.0174(13) Uani 1 1 d . U . . .
C118 C 0.8480(5) -0.0381(8) 0.4159(3) 0.0176(11) Uani 1 1 d . U . . .
C119 C 0.9030(5) -0.0796(9) 0.4224(3) 0.0182(11) Uani 1 1 d . U . . .
H119 H 0.922609 -0.115840 0.405970 0.022 Uiso 1 1 calc R U . . .
C120 C 0.9271(5) -0.0643(8) 0.4545(3) 0.0188(11) Uani 1 1 d . U . . .
H120 H 0.962973 -0.093830 0.460293 0.023 Uiso 1 1 calc R U . . .
C121 C 0.9002(5) -0.0077(8) 0.4779(3) 0.0189(11) Uani 1 1 d . U . . .
H121 H 0.919229 0.002166 0.498950 0.023 Uiso 1 1 calc R U . . .
C122 C 0.8469(5) 0.0349(9) 0.4720(3) 0.0184(11) Uani 1 1 d . U . . .
H122 H 0.828856 0.073002 0.488532 0.022 Uiso 1 1 calc R U . . .
C123 C 0.8205(5) 0.0194(9) 0.4404(3) 0.0176(11) Uani 1 1 d . U . . .
C124 C 0.7658(5) 0.0524(8) 0.4259(3) 0.0170(13) Uani 1 1 d . U . . .
C125 C 0.6764(5) 0.1281(8) 0.4314(3) 0.0179(13) Uani 1 1 d . U . . .
C126 C 0.6341(5) 0.1776(8) 0.4516(3) 0.0182(11) Uani 1 1 d . U . . .
C127 C 0.6364(5) 0.2078(8) 0.4851(3) 0.0191(11) Uani 1 1 d . U . . .
H127 H 0.670536 0.200284 0.498602 0.023 Uiso 1 1 calc R U . . .
C128 C 0.5862(5) 0.2491(8) 0.4971(3) 0.0195(12) Uani 1 1 d . U . . .
H128 H 0.585730 0.269330 0.519907 0.023 Uiso 1 1 calc R U . . .
C129 C 0.5359(5) 0.2628(8) 0.4775(3) 0.0193(12) Uani 1 1 d . U . . .
H129 H 0.503063 0.293998 0.486890 0.023 Uiso 1 1 calc R U . . .
C130 C 0.5329(5) 0.2314(8) 0.4441(3) 0.0189(11) Uani 1 1 d . U . . .
H130 H 0.498619 0.240170 0.430695 0.023 Uiso 1 1 calc R U . . .
C131 C 0.5832(5) 0.1859(8) 0.4313(3) 0.0182(11) Uani 1 1 d . U . . .
C132 C 0.5952(5) 0.1429(9) 0.4000(3) 0.0179(13) Uani 1 1 d . U . . .
C133 C 0.7819(5) 0.1228(9) 0.2996(3) 0.022(3) Uani 1 1 d . U . . .
C134 C 0.6738(5) 0.2375(9) 0.3150(3) 0.020(3) Uani 1 1 d . U . . .
C135 C 0.7732(5) 0.2357(9) 0.3665(3) 0.025(3) Uani 1 1 d . U . . .
C136 C 0.7813(5) 0.3000(10) 0.3066(3) 0.021(3) Uani 1 1 d . U . . .
Sn21 Sn 0.44086(3) 0.42351(5) 0.64201(2) 0.01222(17) Uani 1 1 d . U . . .
Fe21 Fe 0.48339(7) 0.28888(12) 0.67140(4) 0.0172(4) Uani 1 1 d . U . . .
O233 O 0.5168(5) 0.2215(8) 0.6042(3) 0.054(3) Uani 1 1 d . U . . .
O234 O 0.3635(4) 0.2421(7) 0.6927(3) 0.040(3) Uani 1 1 d . U . . .
O235 O 0.5452(4) 0.4193(7) 0.7151(2) 0.040(3) Uani 1 1 d . U . . .
O236 O 0.5430(4) 0.1345(8) 0.7040(3) 0.046(3) Uani 1 1 d . U . . .
N201 N 0.4621(4) 0.5547(6) 0.6643(2) 0.0141(8) Uani 1 1 d . U . . .
N202 N 0.5539(3) 0.5912(6) 0.6381(2) 0.0141(8) Uani 1 1 d . U . . .
N203 N 0.4979(4) 0.4810(7) 0.6038(3) 0.0141(8) Uani 1 1 d . U . . .
N204 N 0.4688(4) 0.3883(6) 0.5551(2) 0.0141(8) Uani 1 1 d . U . . .
N205 N 0.3908(4) 0.3875(7) 0.5976(2) 0.0141(8) Uani 1 1 d . U . . .
N206 N 0.2929(3) 0.3658(7) 0.6219(3) 0.0141(8) Uani 1 1 d . U . . .
N207 N 0.3536(4) 0.4608(7) 0.6592(2) 0.0141(8) Uani 1 1 d . U . . .
N208 N 0.3801(4) 0.5641(6) 0.7060(2) 0.0141(8) Uani 1 1 d . U . . .
C201 C 0.4338(4) 0.5848(8) 0.6943(3) 0.0157(12) Uani 1 1 d . U . . .
C202 C 0.4708(5) 0.6528(8) 0.7109(3) 0.0162(10) Uani 1 1 d . U . . .
C203 C 0.4620(5) 0.7071(8) 0.7393(3) 0.0167(11) Uani 1 1 d . U . . .
H203 H 0.428180 0.699891 0.753117 0.020 Uiso 1 1 calc R U . . .
C204 C 0.5049(4) 0.7725(8) 0.7467(3) 0.0172(11) Uani 1 1 d . U . . .
H204 H 0.499786 0.811742 0.765596 0.021 Uiso 1 1 calc R U . . .
C205 C 0.5559(5) 0.7818(8) 0.7266(3) 0.0173(11) Uani 1 1 d . U . . .
H205 H 0.585279 0.825018 0.732841 0.021 Uiso 1 1 calc R U . . .
C206 C 0.5635(5) 0.7288(8) 0.6981(3) 0.0169(11) Uani 1 1 d . U . . .
H206 H 0.597046 0.736563 0.684078 0.020 Uiso 1 1 calc R U . . .
C207 C 0.5208(5) 0.6641(9) 0.6905(3) 0.0163(10) Uani 1 1 d . U . . .
C208 C 0.5149(5) 0.5980(8) 0.6623(3) 0.0160(12) Uani 1 1 d . U . . .
C209 C 0.5453(5) 0.5370(9) 0.6107(3) 0.0188(13) Uani 1 1 d . U . . .
C210 C 0.5848(5) 0.5359(9) 0.5820(3) 0.0191(11) Uani 1 1 d . U . . .
C211 C 0.6381(5) 0.5807(8) 0.5757(3) 0.0197(11) Uani 1 1 d . U . . .
H211 H 0.654608 0.621768 0.591788 0.024 Uiso 1 1 calc R U . . .
C212 C 0.6658(5) 0.5637(8) 0.5458(3) 0.0203(12) Uani 1 1 d . U . . .
H212 H 0.703959 0.588334 0.541825 0.024 Uiso 1 1 calc R U . . .
C213 C 0.6377(5) 0.5087(8) 0.5203(3) 0.0205(12) Uani 1 1 d . U . . .
H213 H 0.656258 0.500282 0.499020 0.025 Uiso 1 1 calc R U . . .
C214 C 0.5851(5) 0.4692(9) 0.5264(3) 0.0201(11) Uani 1 1 d . U . . .
H214 H 0.566133 0.434032 0.509457 0.024 Uiso 1 1 calc R U . . .
C215 C 0.5589(5) 0.4803(9) 0.5578(3) 0.0194(11) Uani 1 1 d . U . . .
C216 C 0.5040(5) 0.4453(8) 0.5716(3) 0.0191(13) Uani 1 1 d . U . . .
C217 C 0.4165(5) 0.3616(9) 0.5671(3) 0.0197(13) Uani 1 1 d . U . . .
C218 C 0.3748(5) 0.3080(9) 0.5484(3) 0.0203(11) Uani 1 1 d . U . . .
C219 C 0.3770(5) 0.2661(8) 0.5171(3) 0.0210(11) Uani 1 1 d . U . . .
H219 H 0.412223 0.268513 0.504209 0.025 Uiso 1 1 calc R U . . .
C220 C 0.3284(5) 0.2208(9) 0.5045(3) 0.0216(12) Uani 1 1 d . U . . .
H220 H 0.329757 0.191894 0.482995 0.026 Uiso 1 1 calc R U . . .
C221 C 0.2763(5) 0.2184(9) 0.5243(3) 0.0215(12) Uani 1 1 d . U . . .
H221 H 0.242626 0.187482 0.515796 0.026 Uiso 1 1 calc R U . . .
C222 C 0.2732(5) 0.2589(9) 0.5551(3) 0.0209(11) Uani 1 1 d . U . . .
H222 H 0.237875 0.256395 0.567949 0.025 Uiso 1 1 calc R U . . .
C223 C 0.3224(5) 0.3041(9) 0.5675(3) 0.0202(11) Uani 1 1 d . U . . .
C224 C 0.3329(5) 0.3540(9) 0.5984(3) 0.0197(13) Uani 1 1 d . U . . .
C225 C 0.3020(4) 0.4182(8) 0.6497(3) 0.0155(12) Uani 1 1 d . U . . .
C226 C 0.2564(4) 0.4430(8) 0.6725(3) 0.0156(10) Uani 1 1 d . U . . .
C227 C 0.1961(4) 0.4236(8) 0.6737(3) 0.0160(11) Uani 1 1 d . U . . .
H227 H 0.178267 0.386046 0.657029 0.019 Uiso 1 1 calc R U . . .
C228 C 0.1631(5) 0.4603(8) 0.6997(3) 0.0164(11) Uani 1 1 d . U . . .
H228 H 0.121830 0.449615 0.700357 0.020 Uiso 1 1 calc R U . . .
C229 C 0.1901(4) 0.5140(8) 0.7255(3) 0.0164(11) Uani 1 1 d . U . . .
H229 H 0.167025 0.535292 0.743948 0.020 Uiso 1 1 calc R U . . .
C230 C 0.2489(4) 0.5353(8) 0.7241(3) 0.0160(11) Uani 1 1 d . U . . .
H230 H 0.266152 0.574411 0.740562 0.019 Uiso 1 1 calc R U . . .
C231 C 0.2830(4) 0.4986(8) 0.6981(3) 0.0156(11) Uani 1 1 d . U . . .
C232 C 0.3431(4) 0.5088(8) 0.6883(3) 0.0154(12) Uani 1 1 d . U . . .
C233 C 0.5043(5) 0.2493(9) 0.6303(4) 0.029(3) Uani 1 1 d . U . . .
C234 C 0.4102(6) 0.2611(9) 0.6842(3) 0.024(3) Uani 1 1 d . U . . .
C235 C 0.5212(5) 0.3684(9) 0.6965(4) 0.026(3) Uani 1 1 d . U . . .
C236 C 0.5189(5) 0.1958(10) 0.6911(3) 0.025(3) Uani 1 1 d . U . . .
K31 K 0.57209(11) 0.6680(2) 0.36737(7) 0.0240(7) Uani 1 1 d . U . . .
O301 O 0.4974(4) 0.5915(6) 0.4157(2) 0.032(2) Uani 1 1 d . U . . .
O302 O 0.6017(4) 0.4950(6) 0.3980(3) 0.031(2) Uani 1 1 d . U . . .
O303 O 0.4920(4) 0.7612(7) 0.3249(2) 0.034(2) Uani 1 1 d . U . . .
O304 O 0.5700(4) 0.6269(7) 0.2980(2) 0.030(2) Uani 1 1 d . U . . .
O305 O 0.6012(3) 0.8139(6) 0.4122(2) 0.028(2) Uani 1 1 d . U . . .
O306 O 0.6903(3) 0.7227(6) 0.3733(2) 0.027(2) Uani 1 1 d . U . . .
N301 N 0.4759(4) 0.7842(8) 0.3977(3) 0.026(3) Uani 1 1 d . U . . .
N302 N 0.6672(4) 0.5479(7) 0.3380(3) 0.023(3) Uani 1 1 d . U . . .
C301 C 0.4321(5) 0.7201(9) 0.4120(4) 0.029(3) Uani 1 1 d . U . . .
H30A H 0.411697 0.688088 0.393304 0.035 Uiso 1 1 calc R U . . .
H30B H 0.402263 0.755781 0.424619 0.035 Uiso 1 1 calc R U . . .
C302 C 0.4589(6) 0.6497(10) 0.4351(4) 0.039(4) Uani 1 1 d . U . . .
H30C H 0.481414 0.680758 0.453141 0.047 Uiso 1 1 calc R U . . .
H30D H 0.427500 0.612380 0.445642 0.047 Uiso 1 1 calc R U . . .
C303 C 0.5280(7) 0.5284(11) 0.4379(4) 0.043(4) Uani 1 1 d . U . . .
H30E H 0.499740 0.500173 0.453874 0.051 Uiso 1 1 calc R U . . .
H30F H 0.558071 0.561994 0.451135 0.051 Uiso 1 1 calc R U . . .
C304 C 0.5565(6) 0.4561(11) 0.4176(4) 0.040(4) Uani 1 1 d . U . . .
H30G H 0.573031 0.408318 0.432607 0.048 Uiso 1 1 calc R U . . .
H30H H 0.526969 0.426721 0.402714 0.048 Uiso 1 1 calc R U . . .
C305 C 0.6243(6) 0.4304(10) 0.3750(4) 0.035(4) Uani 1 1 d . U . . .
H30I H 0.594521 0.417101 0.357419 0.042 Uiso 1 1 calc R U . . .
H30J H 0.633433 0.372266 0.386869 0.042 Uiso 1 1 calc R U . . .
C306 C 0.6785(5) 0.4669(9) 0.3590(4) 0.031(3) Uani 1 1 d . U . . .
H30K H 0.707154 0.483338 0.376787 0.037 Uiso 1 1 calc R U . . .
H30L H 0.696419 0.418155 0.344884 0.037 Uiso 1 1 calc R U . . .
C307 C 0.4474(6) 0.8392(10) 0.3712(4) 0.035(4) Uani 1 1 d . U . . .
H30M H 0.471991 0.894107 0.366715 0.042 Uiso 1 1 calc R U . . .
H30N H 0.408889 0.861047 0.379697 0.042 Uiso 1 1 calc R U . . .
C308 C 0.4376(6) 0.7901(10) 0.3387(4) 0.037(4) Uani 1 1 d . U . . .
H30O H 0.411991 0.735965 0.342534 0.044 Uiso 1 1 calc R U . . .
H30P H 0.417367 0.831487 0.322589 0.044 Uiso 1 1 calc R U . . .
C309 C 0.4855(6) 0.7235(11) 0.2920(3) 0.035(4) Uani 1 1 d . U . . .
H30Q H 0.466184 0.768747 0.277031 0.042 Uiso 1 1 calc R U . . .
H30R H 0.460565 0.667688 0.292978 0.042 Uiso 1 1 calc R U . . .
C310 C 0.5448(6) 0.6997(11) 0.2786(4) 0.037(4) Uani 1 1 d . U . . .
H31A H 0.541391 0.680403 0.254765 0.044 Uiso 1 1 calc R U . . .
H31B H 0.570704 0.754377 0.279599 0.044 Uiso 1 1 calc R U . . .
C311 C 0.6222(6) 0.5896(11) 0.2824(4) 0.035(4) Uani 1 1 d . U . . .
H31C H 0.651667 0.638975 0.279194 0.042 Uiso 1 1 calc R U . . .
H31D H 0.612238 0.563779 0.260070 0.042 Uiso 1 1 calc R U . . .
C312 C 0.6475(6) 0.5154(10) 0.3046(4) 0.036(4) Uani 1 1 d . U . . .
H31E H 0.617335 0.467013 0.307775 0.043 Uiso 1 1 calc R U . . .
H31F H 0.681390 0.487042 0.292802 0.043 Uiso 1 1 calc R U . . .
C313 C 0.4994(6) 0.8457(10) 0.4241(4) 0.036(4) Uani 1 1 d . U . . .
H31G H 0.504631 0.810663 0.445309 0.044 Uiso 1 1 calc R U . . .
H31H H 0.470989 0.895951 0.428450 0.044 Uiso 1 1 calc R U . . .
C314 C 0.5589(6) 0.8867(11) 0.4131(4) 0.037(4) Uani 1 1 d . U . . .
H31I H 0.555175 0.915044 0.390520 0.044 Uiso 1 1 calc R U . . .
H31J H 0.571481 0.934755 0.429242 0.044 Uiso 1 1 calc R U . . .
C315 C 0.6583(6) 0.8494(9) 0.4056(4) 0.034(4) Uani 1 1 d . U . . .
H31K H 0.670044 0.891880 0.423913 0.041 Uiso 1 1 calc R U . . .
H31L H 0.657910 0.884258 0.384188 0.041 Uiso 1 1 calc R U . . .
C316 C 0.7015(5) 0.7721(10) 0.4033(4) 0.033(4) Uani 1 1 d . U . . .
H31M H 0.742137 0.796631 0.403012 0.039 Uiso 1 1 calc R U . . .
H31N H 0.697312 0.731019 0.423039 0.039 Uiso 1 1 calc R U . . .
C317 C 0.7360(5) 0.6570(9) 0.3660(3) 0.027(3) Uani 1 1 d . U . . .
H31O H 0.740162 0.613437 0.385014 0.032 Uiso 1 1 calc R U . . .
H31P H 0.774041 0.689340 0.362985 0.032 Uiso 1 1 calc R U . . .
C318 C 0.7208(6) 0.6061(10) 0.3347(4) 0.030(3) Uani 1 1 d . U . . .
H31Q H 0.714674 0.650834 0.316259 0.036 Uiso 1 1 calc R U . . .
H31R H 0.754444 0.566385 0.328401 0.036 Uiso 1 1 calc R U . . .
K41 K 0.30556(11) 0.8307(2) 0.63386(7) 0.0262(7) Uani 1 1 d . U . . .
O401 O 0.3060(4) 0.8720(7) 0.7026(3) 0.038(3) Uani 1 1 d . U . . .
O402 O 0.2252(4) 0.7423(7) 0.6759(3) 0.038(2) Uani 1 1 d . U . . .
O403 O 0.3436(5) 0.9925(9) 0.6007(4) 0.070(4) Uani 1 1 d D U . . .
O404 O 0.2307(4) 0.9144(7) 0.5871(3) 0.052(3) Uani 1 1 d D U . . .
O405 O 0.4214(4) 0.7677(7) 0.6298(2) 0.034(2) Uani 1 1 d . U . . .
O406 O 0.3288(4) 0.6819(6) 0.5908(2) 0.034(2) Uani 1 1 d . U . . .
N401 N 0.4035(5) 0.9469(8) 0.6618(3) 0.033(3) Uani 1 1 d . U . . .
N402 N 0.2055(5) 0.7213(8) 0.6042(3) 0.036(3) Uani 1 1 d . U . . .
C401 C 0.3821(7) 0.9830(12) 0.6945(5) 0.054(5) Uani 1 1 d . U . . .
H40A H 0.415160 1.013902 0.706245 0.065 Uiso 1 1 calc R U . . .
H40B H 0.351287 1.029662 0.690289 0.065 Uiso 1 1 calc R U . . .
C402 C 0.3578(7) 0.9107(13) 0.7169(4) 0.052(5) Uani 1 1 d . U . . .
H40C H 0.387562 0.861883 0.720268 0.062 Uiso 1 1 calc R U . . .
H40D H 0.348390 0.937670 0.739182 0.062 Uiso 1 1 calc R U . . .
C403 C 0.2842(6) 0.7962(11) 0.7216(4) 0.040(4) Uani 1 1 d . U . . .
H40E H 0.283724 0.811618 0.745872 0.047 Uiso 1 1 calc R U . . .
H40F H 0.309846 0.741903 0.718276 0.047 Uiso 1 1 calc R U . . .
C404 C 0.2229(6) 0.7752(12) 0.7097(4) 0.048(4) Uani 1 1 d . U . . .
H40G H 0.204815 0.728073 0.724442 0.057 Uiso 1 1 calc R U . . .
H40H H 0.198391 0.831431 0.710765 0.057 Uiso 1 1 calc R U . . .
C405 C 0.1688(6) 0.7213(12) 0.6641(4) 0.050(4) Uani 1 1 d . U . . .
H40I H 0.146015 0.778452 0.660396 0.060 Uiso 1 1 calc R U . . .
H40J H 0.147559 0.682952 0.680755 0.060 Uiso 1 1 calc R U . . .
C406 C 0.1760(6) 0.6683(11) 0.6305(4) 0.046(4) Uani 1 1 d . U . . .
H40K H 0.198843 0.611535 0.634836 0.055 Uiso 1 1 calc R U . . .
H40L H 0.136568 0.649815 0.622340 0.055 Uiso 1 1 calc R U . . .
C407 C 0.4166(6) 1.0273(10) 0.6396(5) 0.048(4) Uani 1 1 d . U . . .
H40M H 0.434738 1.076281 0.653470 0.057 Uiso 1 1 calc R U . . .
H40N H 0.445758 1.008328 0.622450 0.057 Uiso 1 1 calc R U . . .
C408 C 0.3646(8) 1.0654(13) 0.6224(5) 0.068(5) Uani 1 1 d . U . . .
H40O H 0.333994 1.083137 0.638882 0.081 Uiso 1 1 calc R U . . .
H40P H 0.375539 1.120218 0.608950 0.081 Uiso 1 1 calc R U . . .
C409 C 0.2961(10) 1.0419(17) 0.5823(7) 0.050(6) Uani 0.618(18) 1 d D U P A 1
H40Q H 0.312715 1.089495 0.567176 0.060 Uiso 0.618(18) 1 calc R U P A 1
H40R H 0.268324 1.071370 0.598169 0.060 Uiso 0.618(18) 1 calc R U P A 1
C410 C 0.2662(10) 0.9675(17) 0.5624(5) 0.038(5) Uani 0.618(18) 1 d D U P A 1
H41A H 0.240433 0.994509 0.544816 0.045 Uiso 0.618(18) 1 calc R U P A 1
H41B H 0.295588 0.927343 0.551327 0.045 Uiso 0.618(18) 1 calc R U P A 1
C411 C 0.1921(7) 0.8604(13) 0.5676(4) 0.055(5) Uani 1 1 d . U . . .
H41C H 0.214309 0.828852 0.549528 0.066 Uiso 1 1 calc R U . . .
H41D H 0.161908 0.900050 0.557014 0.066 Uiso 1 1 calc R U . . .
C412 C 0.1638(6) 0.7924(12) 0.5895(5) 0.050(4) Uani 1 1 d . U . . .
H41E H 0.132922 0.760199 0.576481 0.060 Uiso 1 1 calc R U . . .
H41F H 0.144166 0.825160 0.608312 0.060 Uiso 1 1 calc R U . . .
C413 C 0.4548(6) 0.8880(10) 0.6655(4) 0.036(4) Uani 1 1 d . U . . .
H41G H 0.448166 0.844876 0.684385 0.044 Uiso 1 1 calc R U . . .
H41H H 0.489396 0.926484 0.671167 0.044 Uiso 1 1 calc R U . . .
C414 C 0.4682(6) 0.8336(10) 0.6339(4) 0.037(4) Uani 1 1 d . U . . .
H41I H 0.470109 0.874969 0.614159 0.045 Uiso 1 1 calc R U . . .
H41J H 0.506462 0.801640 0.636202 0.045 Uiso 1 1 calc R U . . .
C415 C 0.4300(6) 0.7166(12) 0.5997(4) 0.042(4) Uani 1 1 d . U . . .
H41K H 0.470064 0.689843 0.599572 0.051 Uiso 1 1 calc R U . . .
H41L H 0.426474 0.758060 0.579956 0.051 Uiso 1 1 calc R U . . .
C416 C 0.3853(6) 0.6412(10) 0.5970(4) 0.039(4) Uani 1 1 d . U . . .
H41M H 0.395747 0.599108 0.578331 0.047 Uiso 1 1 calc R U . . .
H41N H 0.384215 0.605332 0.618191 0.047 Uiso 1 1 calc R U . . .
C417 C 0.2857(6) 0.6129(11) 0.5876(5) 0.047(4) Uani 1 1 d . U . . .
H41O H 0.280827 0.579955 0.609316 0.056 Uiso 1 1 calc R U . . .
H41P H 0.297506 0.567790 0.570217 0.056 Uiso 1 1 calc R U . . .
C418 C 0.2291(6) 0.6585(12) 0.5778(4) 0.051(4) Uani 1 1 d . U . . .
H41Q H 0.235521 0.694060 0.556874 0.061 Uiso 1 1 calc R U . . .
H41R H 0.199366 0.610531 0.572958 0.061 Uiso 1 1 calc R U . . .
Cl51 Cl 0.65492(16) 0.9596(3) 0.49247(10) 0.0455(10) Uani 1 1 d . U . . .
Cl52 Cl 0.53830(18) 1.0316(3) 0.52688(13) 0.0551(12) Uani 1 1 d . U . . .
C51 C 0.6001(6) 0.8830(11) 0.5044(4) 0.039(4) Uani 1 1 d . U . . .
C52 C 0.5485(6) 0.9181(10) 0.5204(4) 0.038(4) Uani 1 1 d . U . . .
C53 C 0.5063(6) 0.8564(12) 0.5296(4) 0.044(4) Uani 1 1 d . U . . .
H53 H 0.471031 0.878022 0.539775 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5137(6) 0.7626(10) 0.5244(3) 0.034(3) Uani 1 1 d . U . . .
H54 H 0.483821 0.720622 0.531152 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5644(6) 0.7310(12) 0.5096(4) 0.050(4) Uani 1 1 d . U . . .
H55 H 0.568698 0.666596 0.506324 0.060 Uiso 1 1 calc R U . . .
C56 C 0.6091(6) 0.7879(10) 0.4993(4) 0.037(4) Uani 1 1 d . U . . .
H56 H 0.644043 0.764654 0.489275 0.045 Uiso 1 1 calc R U . . .
Cl61 Cl 0.62825(17) 0.8369(3) 0.58956(11) 0.0558(12) Uani 1 1 d . U . . .
Cl62 Cl 0.57966(15) 1.0162(3) 0.62430(12) 0.0467(11) Uani 1 1 d . U . . .
C61 C 0.6549(5) 0.8731(10) 0.6285(3) 0.032(3) Uani 1 1 d . U . . .
C62 C 0.6324(5) 0.9500(8) 0.6438(4) 0.025(3) Uani 1 1 d . U . . .
C63 C 0.6521(6) 0.9738(11) 0.6748(4) 0.043(4) Uani 1 1 d . U . . .
H63 H 0.635860 1.025982 0.685771 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6960(6) 0.9227(12) 0.6909(4) 0.049(4) Uani 1 1 d . U . . .
H64 H 0.710198 0.940970 0.712427 0.059 Uiso 1 1 calc R U . . .
C65 C 0.7185(6) 0.8455(11) 0.6753(4) 0.037(4) Uani 1 1 d . U . . .
H65 H 0.747609 0.809463 0.686377 0.045 Uiso 1 1 calc R U . . .
C66 C 0.6990(5) 0.8206(9) 0.6438(3) 0.026(3) Uani 1 1 d . U . . .
H66 H 0.715127 0.768607 0.632670 0.031 Uiso 1 1 calc R U . . .
Cl71 Cl 0.39057(17) 0.3459(3) 0.41483(11) 0.0532(11) Uani 1 1 d . U . . .
Cl72 Cl 0.34410(14) 0.5245(3) 0.37872(12) 0.0463(11) Uani 1 1 d . U . . .
C71 C 0.4150(5) 0.3747(9) 0.3750(3) 0.026(3) Uani 1 1 d . U . . .
C72 C 0.3937(5) 0.4533(9) 0.3598(4) 0.031(3) Uani 1 1 d . U . . .
C73 C 0.4146(6) 0.4774(12) 0.3270(5) 0.047(4) Uani 1 1 d . U . . .
H73 H 0.401198 0.531531 0.316004 0.057 Uiso 1 1 calc R U . . .
C74 C 0.4552(6) 0.4191(12) 0.3115(4) 0.047(4) Uani 1 1 d . U . . .
H74 H 0.468311 0.432369 0.289320 0.057 Uiso 1 1 calc R U . . .
C75 C 0.4763(6) 0.3435(11) 0.3277(4) 0.038(4) Uani 1 1 d . U . . .
H75 H 0.505863 0.307243 0.317199 0.046 Uiso 1 1 calc R U . . .
C76 C 0.4555(5) 0.3183(9) 0.3594(4) 0.031(3) Uani 1 1 d . U . . .
H76 H 0.468949 0.263625 0.370013 0.037 Uiso 1 1 calc R U . . .
Cl81 Cl 0.3920(2) 0.5166(4) 0.50911(13) 0.0681(14) Uani 1 1 d . U . . .
Cl82 Cl 0.3583(2) 0.7270(3) 0.50321(13) 0.0661(13) Uani 1 1 d . U . . .
C81 C 0.3281(8) 0.5475(12) 0.4872(4) 0.056(5) Uani 1 1 d . U . . .
C82 C 0.3154(7) 0.6443(12) 0.4840(4) 0.047(4) Uani 1 1 d . U . . .
C83 C 0.2660(7) 0.6664(13) 0.4663(4) 0.056(5) Uani 1 1 d . U . . .
H83 H 0.256298 0.729946 0.465378 0.068 Uiso 1 1 calc R U . . .
C84 C 0.2261(6) 0.6041(10) 0.4486(3) 0.036(3) Uani 1 1 d . U . . .
H84 H 0.192881 0.621752 0.435515 0.043 Uiso 1 1 calc R U . . .
C85 C 0.2455(8) 0.5125(15) 0.4543(4) 0.068(5) Uani 1 1 d . U . . .
H85 H 0.221752 0.467259 0.443650 0.082 Uiso 1 1 calc R U . . .
C86 C 0.2913(7) 0.4771(16) 0.4720(5) 0.070(6) Uani 1 1 d . U . . .
H86 H 0.298581 0.413023 0.474250 0.084 Uiso 1 1 calc R U . . .
C419 C 0.3138(13) 0.987(3) 0.5662(8) 0.050(6) Uani 0.382(18) 1 d D U P A 2
H41S H 0.329362 1.033702 0.550469 0.060 Uiso 0.382(18) 1 calc R U P A 2
H41T H 0.318458 0.924978 0.556011 0.060 Uiso 0.382(18) 1 calc R U P A 2
C420 C 0.2505(12) 1.006(2) 0.5754(10) 0.038(5) Uani 0.382(18) 1 d D U P A 2
H42A H 0.247562 1.052340 0.593448 0.045 Uiso 0.382(18) 1 calc R U P A 2
H42B H 0.227590 1.026486 0.555555 0.045 Uiso 0.382(18) 1 calc R U P A 2


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
Sn11 Fe11 2.4768(18) . ?
Sn11 N101 2.142(9) . ?
Sn11 N103 2.154(9) . ?
Sn11 N105 2.152(9) . ?
Sn11 N107 2.164(9) . ?
Fe11 C133 1.787(13) . ?
Fe11 C134 1.773(12) . ?
Fe11 C135 1.767(13) . ?
Fe11 C136 1.767(14) . ?
O133 C133 1.144(15) . ?
O134 C134 1.156(13) . ?
O135 C135 1.168(15) . ?
O136 C136 1.161(15) . ?
N00O C101 1.304(15) . ?
N00O C132 1.339(15) . ?
N101 C101 1.398(14) . ?
N101 C108 1.383(15) . ?
N102 C108 1.337(14) . ?
N102 C109 1.323(13) . ?
N103 C109 1.382(14) . ?
N103 C116 1.403(14) . ?
N104 C116 1.314(14) . ?
N104 C117 1.322(15) . ?
N105 C117 1.389(14) . ?
N105 C124 1.385(15) . ?
N106 C124 1.323(14) . ?
N106 C125 1.321(14) . ?
N107 C125 1.370(14) . ?
N107 C132 1.404(14) . ?
C101 C102 1.468(15) . ?
C102 C103 1.402(15) . ?
C102 C107 1.390(16) . ?
C103 H103 0.9500 . ?
C103 C104 1.402(16) . ?
C104 H104 0.9500 . ?
C104 C105 1.351(17) . ?
C105 H105 0.9500 . ?
C105 C106 1.394(15) . ?
C106 H106 0.9500 . ?
C106 C107 1.380(16) . ?
C107 C108 1.454(15) . ?
C109 C110 1.463(16) . ?
C110 C111 1.380(16) . ?
C110 C115 1.405(15) . ?
C111 H111 0.9500 . ?
C111 C112 1.370(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.408(15) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(16) . ?
C114 H114 0.9500 . ?
C114 C115 1.375(15) . ?
C115 C116 1.456(16) . ?
C117 C118 1.455(16) . ?
C118 C119 1.409(15) . ?
C118 C123 1.426(17) . ?
C119 H119 0.9500 . ?
C119 C120 1.403(16) . ?
C120 H120 0.9500 . ?
C120 C121 1.384(17) . ?
C121 H121 0.9500 . ?
C121 C122 1.380(16) . ?
C122 H122 0.9500 . ?
C122 C123 1.411(17) . ?
C123 C124 1.450(16) . ?
C125 C126 1.444(16) . ?
C126 C127 1.399(16) . ?
C126 C131 1.416(16) . ?
C127 H127 0.9500 . ?
C127 C128 1.374(15) . ?
C128 H128 0.9500 . ?
C128 C129 1.399(16) . ?
C129 H129 0.9500 . ?
C129 C130 1.403(17) . ?
C130 H130 0.9500 . ?
C130 C131 1.415(16) . ?
C131 C132 1.415(17) . ?
Sn21 Fe21 2.4750(19) . ?
Sn21 N201 2.157(9) . ?
Sn21 N203 2.162(10) . ?
Sn21 N205 2.163(9) . ?
Sn21 N207 2.164(9) . ?
Fe21 C233 1.793(15) . ?
Fe21 C234 1.784(13) . ?
Fe21 C235 1.751(15) . ?
Fe21 C236 1.759(14) . ?
O233 C233 1.149(16) . ?
O234 C234 1.146(14) . ?
O235 C235 1.179(16) . ?
O236 C236 1.164(15) . ?
N201 C201 1.421(14) . ?
N201 C208 1.356(14) . ?
N202 C208 1.311(14) . ?
N202 C209 1.357(15) . ?
N203 C209 1.376(15) . ?
N203 C216 1.385(15) . ?
N204 C216 1.324(15) . ?
N204 C217 1.337(14) . ?
N205 C217 1.394(15) . ?
N205 C224 1.402(14) . ?
N206 C224 1.314(15) . ?
N206 C225 1.354(15) . ?
N207 C225 1.379(14) . ?
N207 C232 1.371(15) . ?
N208 C201 1.341(14) . ?
N208 C232 1.358(14) . ?
C201 C202 1.456(16) . ?
C202 C203 1.389(16) . ?
C202 C207 1.406(16) . ?
C203 H203 0.9500 . ?
C203 C204 1.393(16) . ?
C204 H204 0.9500 . ?
C204 C205 1.410(15) . ?
C205 H205 0.9500 . ?
C205 C206 1.381(16) . ?
C206 H206 0.9500 . ?
C206 C207 1.384(16) . ?
C207 C208 1.480(16) . ?
C209 C210 1.450(16) . ?
C210 C211 1.397(16) . ?
C210 C215 1.386(17) . ?
C211 H211 0.9500 . ?
C211 C212 1.366(16) . ?
C212 H212 0.9500 . ?
C212 C213 1.441(17) . ?
C213 H213 0.9500 . ?
C213 C214 1.347(16) . ?
C214 H214 0.9500 . ?
C214 C215 1.389(16) . ?
C215 C216 1.454(16) . ?
C217 C218 1.434(16) . ?
C218 C219 1.387(17) . ?
C218 C223 1.410(16) . ?
C219 H219 0.9500 . ?
C219 C220 1.378(16) . ?
C220 H220 0.9500 . ?
C220 C221 1.423(16) . ?
C221 H221 0.9500 . ?
C221 C222 1.358(17) . ?
C222 H222 0.9500 . ?
C222 C223 1.386(16) . ?
C223 C224 1.446(17) . ?
C225 C226 1.422(15) . ?
C226 C227 1.399(14) . ?
C226 C231 1.430(16) . ?
C227 H227 0.9500 . ?
C227 C228 1.382(16) . ?
C228 H228 0.9500 . ?
C228 C229 1.427(17) . ?
C229 H229 0.9500 . ?
C229 C230 1.373(15) . ?
C230 H230 0.9500 . ?
C230 C231 1.398(16) . ?
C231 C232 1.427(15) . ?
K31 O301 2.792(9) . ?
K31 O302 2.873(10) . ?
K31 O303 2.825(9) . ?
K31 O304 2.818(10) . ?
K31 O305 2.848(9) . ?
K31 O306 2.810(8) . ?
O301 C302 1.439(16) . ?
O301 C303 1.449(16) . ?
O302 C304 1.407(17) . ?
O302 C305 1.407(17) . ?
O303 C308 1.416(16) . ?
O303 C309 1.423(16) . ?
O304 C310 1.427(16) . ?
O304 C311 1.442(15) . ?
O305 C314 1.430(16) . ?
O305 C315 1.420(14) . ?
O306 C316 1.412(16) . ?
O306 C317 1.441(15) . ?
N301 C301 1.475(15) . ?
N301 C307 1.473(17) . ?
N301 C313 1.478(17) . ?
N302 C306 1.466(17) . ?
N302 C312 1.477(17) . ?
N302 C318 1.488(16) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.502(19) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.47(2) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.482(18) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.49(2) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.489(19) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.50(2) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.540(18) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.495(19) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.486(19) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
K41 O401 2.793(10) . ?
K41 O402 2.787(10) . ?
K41 O403 2.832(12) . ?
K41 O404 2.794(10) . ?
K41 O405 2.789(9) . ?
K41 O406 2.807(10) . ?
O401 C402 1.422(17) . ?
O401 C403 1.424(17) . ?
O402 C404 1.424(18) . ?
O402 C405 1.398(16) . ?
O403 C408 1.45(2) . ?
O403 C409 1.49(2) . ?
O403 C419 1.53(3) . ?
O404 C410 1.49(2) . ?
O404 C411 1.408(18) . ?
O404 C420 1.48(3) . ?
O405 C414 1.440(16) . ?
O405 C415 1.421(18) . ?
O406 C416 1.433(16) . ?
O406 C417 1.408(17) . ?
N401 C401 1.48(2) . ?
N401 C407 1.492(19) . ?
N401 C413 1.454(17) . ?
N402 C406 1.460(19) . ?
N402 C412 1.518(19) . ?
N402 C418 1.489(19) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.48(2) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.50(2) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.55(2) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.47(2) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.50(3) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.47(2) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C413 C414 1.51(2) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C415 C416 1.50(2) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C417 C418 1.50(2) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
Cl51 C51 1.736(15) . ?
Cl52 C52 1.687(15) . ?
C51 C52 1.425(19) . ?
C51 C56 1.41(2) . ?
C52 C53 1.36(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.37(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9500 . ?
Cl61 C61 1.742(14) . ?
Cl62 C62 1.721(13) . ?
C61 C62 1.372(18) . ?
C61 C66 1.397(17) . ?
C62 C63 1.35(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.40(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.38(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(19) . ?
C66 H66 0.9500 . ?
Cl71 C71 1.726(14) . ?
Cl72 C72 1.704(14) . ?
C71 C72 1.380(19) . ?
C71 C76 1.380(17) . ?
C72 C73 1.43(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.39(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.36(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.39(2) . ?
C76 H76 0.9500 . ?
Cl81 C81 1.752(18) . ?
Cl82 C82 1.725(17) . ?
C81 C82 1.44(2) . ?
C81 C86 1.45(3) . ?
C82 C83 1.36(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.46(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.42(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.36(3) . ?
C86 H86 0.9500 . ?
C419 H41S 0.9900 . ?
C419 H41T 0.9900 . ?
C419 C420 1.51(3) . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N101 Sn11 Fe11 114.4(3) . . ?
N101 Sn11 N103 80.7(3) . . ?
N101 Sn11 N105 131.7(4) . . ?
N101 Sn11 N107 80.3(3) . . ?
N103 Sn11 Fe11 113.3(3) . . ?
N103 Sn11 N107 131.4(4) . . ?
N105 Sn11 Fe11 113.9(2) . . ?
N105 Sn11 N103 79.8(3) . . ?
N105 Sn11 N107 80.5(3) . . ?
N107 Sn11 Fe11 115.2(3) . . ?
C133 Fe11 Sn11 86.5(4) . . ?
C134 Fe11 Sn11 87.3(4) . . ?
C134 Fe11 C133 116.7(6) . . ?
C135 Fe11 Sn11 84.0(4) . . ?
C135 Fe11 C133 123.2(6) . . ?
C135 Fe11 C134 118.6(6) . . ?
C135 Fe11 C136 92.9(6) . . ?
C136 Fe11 Sn11 176.4(4) . . ?
C136 Fe11 C133 93.6(6) . . ?
C136 Fe11 C134 95.9(6) . . ?
C101 N00O C132 123.2(9) . . ?
C101 N101 Sn11 124.4(7) . . ?
C108 N101 Sn11 124.4(7) . . ?
C108 N101 C101 108.1(9) . . ?
C109 N102 C108 123.2(10) . . ?
C109 N103 Sn11 123.0(7) . . ?
C109 N103 C116 109.1(9) . . ?
C116 N103 Sn11 123.8(7) . . ?
C116 N104 C117 122.8(9) . . ?
C117 N105 Sn11 124.6(8) . . ?
C124 N105 Sn11 122.8(7) . . ?
C124 N105 C117 108.9(9) . . ?
C125 N106 C124 122.6(10) . . ?
C125 N107 Sn11 124.6(7) . . ?
C125 N107 C132 107.5(9) . . ?
C132 N107 Sn11 124.1(7) . . ?
N00O C101 N101 129.1(10) . . ?
N00O C101 C102 123.0(9) . . ?
N101 C101 C102 107.8(10) . . ?
C103 C102 C101 131.2(11) . . ?
C107 C102 C101 107.8(9) . . ?
C107 C102 C103 120.8(10) . . ?
C102 C103 H103 121.9 . . ?
C104 C103 C102 116.2(10) . . ?
C104 C103 H103 121.9 . . ?
C103 C104 H104 119.0 . . ?
C105 C104 C103 122.1(10) . . ?
C105 C104 H104 119.0 . . ?
C104 C105 H105 118.9 . . ?
C104 C105 C106 122.2(11) . . ?
C106 C105 H105 118.9 . . ?
C105 C106 H106 121.7 . . ?
C107 C106 C105 116.7(11) . . ?
C107 C106 H106 121.7 . . ?
C102 C107 C108 106.4(10) . . ?
C106 C107 C102 121.9(10) . . ?
C106 C107 C108 131.7(11) . . ?
N101 C108 C107 109.8(9) . . ?
N102 C108 N101 126.9(10) . . ?
N102 C108 C107 123.0(11) . . ?
N102 C109 N103 128.2(10) . . ?
N102 C109 C110 123.3(11) . . ?
N103 C109 C110 108.3(9) . . ?
C111 C110 C109 131.2(10) . . ?
C111 C110 C115 121.4(10) . . ?
C115 C110 C109 107.3(10) . . ?
C110 C111 H111 121.1 . . ?
C112 C111 C110 117.8(11) . . ?
C112 C111 H111 121.1 . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 121.7(11) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.8(10) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 H114 120.5 . . ?
C115 C114 C113 118.9(11) . . ?
C115 C114 H114 120.5 . . ?
C110 C115 C116 107.1(9) . . ?
C114 C115 C110 120.3(11) . . ?
C114 C115 C116 132.6(11) . . ?
N103 C116 C115 108.2(9) . . ?
N104 C116 N103 128.1(10) . . ?
N104 C116 C115 123.6(10) . . ?
N104 C117 N105 127.5(10) . . ?
N104 C117 C118 123.2(10) . . ?
N105 C117 C118 109.3(10) . . ?
C119 C118 C117 133.2(11) . . ?
C119 C118 C123 121.0(11) . . ?
C123 C118 C117 105.8(9) . . ?
C118 C119 H119 121.8 . . ?
C120 C119 C118 116.4(11) . . ?
C120 C119 H119 121.8 . . ?
C119 C120 H120 118.9 . . ?
C121 C120 C119 122.1(11) . . ?
C121 C120 H120 118.9 . . ?
C120 C121 H121 118.7 . . ?
C122 C121 C120 122.7(12) . . ?
C122 C121 H121 118.7 . . ?
C121 C122 H122 121.6 . . ?
C121 C122 C123 116.8(11) . . ?
C123 C122 H122 121.6 . . ?
C118 C123 C124 107.5(10) . . ?
C122 C123 C118 120.9(10) . . ?
C122 C123 C124 131.6(11) . . ?
N105 C124 C123 108.6(10) . . ?
N106 C124 N105 129.3(10) . . ?
N106 C124 C123 121.9(11) . . ?
N106 C125 N107 127.7(10) . . ?
N106 C125 C126 122.2(11) . . ?
N107 C125 C126 110.0(9) . . ?
C127 C126 C125 131.3(11) . . ?
C127 C126 C131 122.9(11) . . ?
C131 C126 C125 105.6(10) . . ?
C126 C127 H127 122.0 . . ?
C128 C127 C126 116.0(11) . . ?
C128 C127 H127 122.0 . . ?
C127 C128 H128 118.5 . . ?
C127 C128 C129 123.0(12) . . ?
C129 C128 H128 118.5 . . ?
C128 C129 H129 119.3 . . ?
C128 C129 C130 121.4(11) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 121.6 . . ?
C129 C130 C131 116.8(11) . . ?
C131 C130 H130 121.6 . . ?
C130 C131 C126 119.7(11) . . ?
C130 C131 C132 132.5(11) . . ?
C132 C131 C126 107.7(10) . . ?
N00O C132 N107 126.2(11) . . ?
N00O C132 C131 124.1(10) . . ?
N107 C132 C131 109.1(10) . . ?
O133 C133 Fe11 176.3(12) . . ?
O134 C134 Fe11 179.2(12) . . ?
O135 C135 Fe11 177.0(12) . . ?
O136 C136 Fe11 177.5(12) . . ?
N201 Sn21 Fe21 114.8(3) . . ?
N201 Sn21 N203 79.1(4) . . ?
N201 Sn21 N205 131.8(4) . . ?
N201 Sn21 N207 81.6(3) . . ?
N203 Sn21 Fe21 113.7(3) . . ?
N203 Sn21 N205 80.6(3) . . ?
N203 Sn21 N207 132.3(4) . . ?
N205 Sn21 Fe21 113.4(3) . . ?
N207 Sn21 Fe21 114.0(3) . . ?
N207 Sn21 N205 80.5(3) . . ?
C233 Fe21 Sn21 85.9(4) . . ?
C234 Fe21 Sn21 87.1(4) . . ?
C234 Fe21 C233 115.6(6) . . ?
C235 Fe21 Sn21 86.4(4) . . ?
C235 Fe21 C233 126.9(6) . . ?
C235 Fe21 C234 116.3(6) . . ?
C235 Fe21 C236 91.8(6) . . ?
C236 Fe21 Sn21 175.6(4) . . ?
C236 Fe21 C233 92.1(6) . . ?
C236 Fe21 C234 97.2(6) . . ?
C201 N201 Sn21 121.0(7) . . ?
C208 N201 Sn21 125.8(7) . . ?
C208 N201 C201 107.7(9) . . ?
C208 N202 C209 122.3(9) . . ?
C209 N203 Sn21 123.9(8) . . ?
C209 N203 C216 109.1(9) . . ?
C216 N203 Sn21 124.1(7) . . ?
C216 N204 C217 122.8(10) . . ?
C217 N205 Sn21 123.5(7) . . ?
C217 N205 C224 108.6(9) . . ?
C224 N205 Sn21 124.0(8) . . ?
C224 N206 C225 123.1(9) . . ?
C225 N207 Sn21 125.5(7) . . ?
C232 N207 Sn21 123.5(7) . . ?
C232 N207 C225 108.1(9) . . ?
C201 N208 C232 121.1(10) . . ?
N201 C201 C202 109.2(9) . . ?
N208 C201 N201 129.2(10) . . ?
N208 C201 C202 121.4(10) . . ?
C203 C202 C201 132.2(10) . . ?
C203 C202 C207 121.2(11) . . ?
C207 C202 C201 106.4(10) . . ?
C202 C203 H203 121.4 . . ?
C202 C203 C204 117.2(11) . . ?
C204 C203 H203 121.4 . . ?
C203 C204 H204 119.3 . . ?
C203 C204 C205 121.4(11) . . ?
C205 C204 H204 119.3 . . ?
C204 C205 H205 119.6 . . ?
C206 C205 C204 120.8(11) . . ?
C206 C205 H205 119.6 . . ?
C205 C206 H206 121.0 . . ?
C205 C206 C207 118.1(11) . . ?
C207 C206 H206 121.0 . . ?
C202 C207 C208 106.7(10) . . ?
C206 C207 C202 121.2(11) . . ?
C206 C207 C208 132.1(10) . . ?
N201 C208 C207 109.8(9) . . ?
N202 C208 N201 127.2(10) . . ?
N202 C208 C207 122.8(10) . . ?
N202 C209 N203 128.0(10) . . ?
N202 C209 C210 123.1(10) . . ?
N203 C209 C210 108.8(10) . . ?
C211 C210 C209 132.2(12) . . ?
C215 C210 C209 106.7(10) . . ?
C215 C210 C211 121.1(11) . . ?
C210 C211 H211 121.0 . . ?
C212 C211 C210 118.0(12) . . ?
C212 C211 H211 121.0 . . ?
C211 C212 H212 119.7 . . ?
C211 C212 C213 120.5(11) . . ?
C213 C212 H212 119.7 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 C212 120.1(12) . . ?
C214 C213 H213 120.0 . . ?
C213 C214 H214 120.2 . . ?
C213 C214 C215 119.6(12) . . ?
C215 C214 H214 120.2 . . ?
C210 C215 C214 120.4(11) . . ?
C210 C215 C216 107.9(11) . . ?
C214 C215 C216 131.7(12) . . ?
N203 C216 C215 107.6(10) . . ?
N204 C216 N203 129.0(10) . . ?
N204 C216 C215 123.4(11) . . ?
N204 C217 N205 127.1(10) . . ?
N204 C217 C218 124.1(11) . . ?
N205 C217 C218 108.6(9) . . ?
C219 C218 C217 132.8(11) . . ?
C219 C218 C223 119.6(11) . . ?
C223 C218 C217 107.6(10) . . ?
C218 C219 H219 119.8 . . ?
C220 C219 C218 120.5(11) . . ?
C220 C219 H219 119.8 . . ?
C219 C220 H220 120.8 . . ?
C219 C220 C221 118.4(11) . . ?
C221 C220 H220 120.8 . . ?
C220 C221 H221 118.9 . . ?
C222 C221 C220 122.1(11) . . ?
C222 C221 H221 118.9 . . ?
C221 C222 H222 120.6 . . ?
C221 C222 C223 118.7(11) . . ?
C223 C222 H222 120.6 . . ?
C218 C223 C224 107.2(10) . . ?
C222 C223 C218 120.7(11) . . ?
C222 C223 C224 132.1(11) . . ?
N205 C224 C223 108.0(10) . . ?
N206 C224 N205 128.2(11) . . ?
N206 C224 C223 123.7(10) . . ?
N206 C225 N207 127.2(10) . . ?
N206 C225 C226 123.4(9) . . ?
N207 C225 C226 109.3(10) . . ?
C225 C226 C231 106.8(9) . . ?
C227 C226 C225 133.1(11) . . ?
C227 C226 C231 120.2(10) . . ?
C226 C227 H227 120.7 . . ?
C228 C227 C226 118.7(11) . . ?
C228 C227 H227 120.7 . . ?
C227 C228 H228 119.5 . . ?
C227 C228 C229 120.9(10) . . ?
C229 C228 H228 119.5 . . ?
C228 C229 H229 119.6 . . ?
C230 C229 C228 120.8(11) . . ?
C230 C229 H229 119.6 . . ?
C229 C230 H230 120.5 . . ?
C229 C230 C231 118.9(11) . . ?
C231 C230 H230 120.5 . . ?
C230 C231 C226 120.5(9) . . ?
C230 C231 C232 133.7(11) . . ?
C232 C231 C226 105.7(10) . . ?
N207 C232 C231 110.0(9) . . ?
N208 C232 N207 129.0(10) . . ?
N208 C232 C231 120.8(11) . . ?
O233 C233 Fe21 177.9(14) . . ?
O234 C234 Fe21 179.0(13) . . ?
O235 C235 Fe21 176.0(12) . . ?
O236 C236 Fe21 179.2(12) . . ?
O301 K31 O302 60.2(3) . . ?
O301 K31 O303 102.1(3) . . ?
O301 K31 O304 125.2(3) . . ?
O301 K31 O305 90.5(3) . . ?
O301 K31 O306 129.4(3) . . ?
O303 K31 O302 145.4(3) . . ?
O303 K31 O305 99.5(3) . . ?
O304 K31 O302 103.4(3) . . ?
O304 K31 O303 60.5(3) . . ?
O304 K31 O305 140.6(3) . . ?
O305 K31 O302 109.5(3) . . ?
O306 K31 O302 89.4(3) . . ?
O306 K31 O303 121.9(3) . . ?
O306 K31 O304 99.1(3) . . ?
O306 K31 O305 61.0(2) . . ?
C302 O301 K31 120.0(7) . . ?
C302 O301 C303 109.9(11) . . ?
C303 O301 K31 112.2(7) . . ?
C304 O302 K31 114.5(8) . . ?
C304 O302 C305 111.0(10) . . ?
C305 O302 K31 113.3(8) . . ?
C308 O303 K31 118.3(8) . . ?
C308 O303 C309 112.2(10) . . ?
C309 O303 K31 115.4(8) . . ?
C310 O304 K31 112.1(8) . . ?
C310 O304 C311 112.3(10) . . ?
C311 O304 K31 118.9(7) . . ?
C314 O305 K31 114.2(8) . . ?
C315 O305 K31 111.5(7) . . ?
C315 O305 C314 110.5(10) . . ?
C316 O306 K31 112.8(7) . . ?
C316 O306 C317 112.2(10) . . ?
C317 O306 K31 119.0(7) . . ?
C301 N301 K31 106.7(8) . . ?
C307 N301 K31 109.8(8) . . ?
C307 N301 C301 108.8(10) . . ?
C307 N301 C313 109.7(11) . . ?
C313 N301 K31 111.1(7) . . ?
C313 N301 C301 110.7(10) . . ?
C306 N302 K31 111.8(8) . . ?
C306 N302 C312 107.8(11) . . ?
C306 N302 C318 111.2(10) . . ?
C312 N302 K31 108.5(7) . . ?
C312 N302 C318 110.6(10) . . ?
C318 N302 K31 106.9(7) . . ?
N301 C301 H30A 109.0 . . ?
N301 C301 H30B 109.0 . . ?
N301 C301 C302 113.0(10) . . ?
H30A C301 H30B 107.8 . . ?
C302 C301 H30A 109.0 . . ?
C302 C301 H30B 109.0 . . ?
O301 C302 C301 108.8(11) . . ?
O301 C302 H30C 109.9 . . ?
O301 C302 H30D 109.9 . . ?
C301 C302 H30C 109.9 . . ?
C301 C302 H30D 109.9 . . ?
H30C C302 H30D 108.3 . . ?
O301 C303 H30E 109.8 . . ?
O301 C303 H30F 109.8 . . ?
O301 C303 C304 109.2(13) . . ?
H30E C303 H30F 108.3 . . ?
C304 C303 H30E 109.8 . . ?
C304 C303 H30F 109.8 . . ?
O302 C304 C303 109.7(13) . . ?
O302 C304 H30G 109.7 . . ?
O302 C304 H30H 109.7 . . ?
C303 C304 H30G 109.7 . . ?
C303 C304 H30H 109.7 . . ?
H30G C304 H30H 108.2 . . ?
O302 C305 H30I 109.7 . . ?
O302 C305 H30J 109.7 . . ?
O302 C305 C306 110.0(11) . . ?
H30I C305 H30J 108.2 . . ?
C306 C305 H30I 109.7 . . ?
C306 C305 H30J 109.7 . . ?
N302 C306 C305 112.7(10) . . ?
N302 C306 H30K 109.1 . . ?
N302 C306 H30L 109.1 . . ?
C305 C306 H30K 109.1 . . ?
C305 C306 H30L 109.1 . . ?
H30K C306 H30L 107.8 . . ?
N301 C307 H30M 108.5 . . ?
N301 C307 H30N 108.5 . . ?
N301 C307 C308 115.1(11) . . ?
H30M C307 H30N 107.5 . . ?
C308 C307 H30M 108.5 . . ?
C308 C307 H30N 108.5 . . ?
O303 C308 C307 110.2(11) . . ?
O303 C308 H30O 109.6 . . ?
O303 C308 H30P 109.6 . . ?
C307 C308 H30O 109.6 . . ?
C307 C308 H30P 109.6 . . ?
H30O C308 H30P 108.1 . . ?
O303 C309 H30Q 109.9 . . ?
O303 C309 H30R 109.9 . . ?
O303 C309 C310 108.9(11) . . ?
H30Q C309 H30R 108.3 . . ?
C310 C309 H30Q 109.9 . . ?
C310 C309 H30R 109.9 . . ?
O304 C310 C309 110.0(11) . . ?
O304 C310 H31A 109.7 . . ?
O304 C310 H31B 109.7 . . ?
C309 C310 H31A 109.7 . . ?
C309 C310 H31B 109.7 . . ?
H31A C310 H31B 108.2 . . ?
O304 C311 H31C 109.8 . . ?
O304 C311 H31D 109.8 . . ?
O304 C311 C312 109.6(11) . . ?
H31C C311 H31D 108.2 . . ?
C312 C311 H31C 109.8 . . ?
C312 C311 H31D 109.8 . . ?
N302 C312 C311 114.1(12) . . ?
N302 C312 H31E 108.7 . . ?
N302 C312 H31F 108.7 . . ?
C311 C312 H31E 108.7 . . ?
C311 C312 H31F 108.7 . . ?
H31E C312 H31F 107.6 . . ?
N301 C313 H31G 109.6 . . ?
N301 C313 H31H 109.6 . . ?
N301 C313 C314 110.5(11) . . ?
H31G C313 H31H 108.1 . . ?
C314 C313 H31G 109.6 . . ?
C314 C313 H31H 109.6 . . ?
O305 C314 C313 108.0(12) . . ?
O305 C314 H31I 110.1 . . ?
O305 C314 H31J 110.1 . . ?
C313 C314 H31I 110.1 . . ?
C313 C314 H31J 110.1 . . ?
H31I C314 H31J 108.4 . . ?
O305 C315 H31K 109.7 . . ?
O305 C315 H31L 109.7 . . ?
O305 C315 C316 109.7(11) . . ?
H31K C315 H31L 108.2 . . ?
C316 C315 H31K 109.7 . . ?
C316 C315 H31L 109.7 . . ?
O306 C316 C315 108.4(11) . . ?
O306 C316 H31M 110.0 . . ?
O306 C316 H31N 110.0 . . ?
C315 C316 H31M 110.0 . . ?
C315 C316 H31N 110.0 . . ?
H31M C316 H31N 108.4 . . ?
O306 C317 H31O 109.8 . . ?
O306 C317 H31P 109.8 . . ?
O306 C317 C318 109.4(10) . . ?
H31O C317 H31P 108.3 . . ?
C318 C317 H31O 109.8 . . ?
C318 C317 H31P 109.8 . . ?
N302 C318 C317 113.7(11) . . ?
N302 C318 H31Q 108.8 . . ?
N302 C318 H31R 108.8 . . ?
C317 C318 H31Q 108.8 . . ?
C317 C318 H31R 108.8 . . ?
H31Q C318 H31R 107.7 . . ?
O401 K41 O403 105.9(4) . . ?
O401 K41 O404 123.8(3) . . ?
O401 K41 O406 139.4(3) . . ?
O402 K41 O401 61.1(3) . . ?
O402 K41 O403 149.5(4) . . ?
O402 K41 O404 101.5(3) . . ?
O402 K41 O405 120.0(3) . . ?
O402 K41 O406 97.6(3) . . ?
O404 K41 O403 61.0(3) . . ?
O404 K41 O406 92.7(3) . . ?
O405 K41 O401 97.1(3) . . ?
O405 K41 O403 87.6(3) . . ?
O405 K41 O404 132.7(3) . . ?
O405 K41 O406 62.3(3) . . ?
O406 K41 O403 107.5(4) . . ?
C402 O401 K41 118.5(9) . . ?
C403 O401 K41 110.4(8) . . ?
C403 O401 C402 112.6(11) . . ?
C404 O402 K41 115.6(8) . . ?
C405 O402 K41 120.0(9) . . ?
C405 O402 C404 110.7(11) . . ?
C408 O403 K41 115.7(11) . . ?
C408 O403 C409 100.2(15) . . ?
C408 O403 C419 136(2) . . ?
C409 O403 K41 114.1(11) . . ?
C419 O403 K41 103.6(16) . . ?
C410 O404 K41 109.6(10) . . ?
C411 O404 K41 120.0(9) . . ?
C411 O404 C410 105.2(13) . . ?
C411 O404 C420 121.1(17) . . ?
C420 O404 K41 114.6(13) . . ?
C414 O405 K41 118.1(8) . . ?
C415 O405 K41 110.5(8) . . ?
C415 O405 C414 110.0(11) . . ?
C416 O406 K41 112.4(8) . . ?
C417 O406 K41 118.2(8) . . ?
C417 O406 C416 110.1(10) . . ?
C401 N401 K41 106.3(8) . . ?
C401 N401 C407 107.7(13) . . ?
C407 N401 K41 111.8(8) . . ?
C413 N401 K41 107.5(8) . . ?
C413 N401 C401 112.5(12) . . ?
C413 N401 C407 111.1(11) . . ?
C406 N402 K41 110.2(8) . . ?
C406 N402 C412 110.4(11) . . ?
C406 N402 C418 110.2(12) . . ?
C412 N402 K41 105.1(8) . . ?
C418 N402 K41 109.0(8) . . ?
C418 N402 C412 111.9(12) . . ?
N401 C401 H40A 108.9 . . ?
N401 C401 H40B 108.9 . . ?
H40A C401 H40B 107.7 . . ?
C402 C401 N401 113.3(14) . . ?
C402 C401 H40A 108.9 . . ?
C402 C401 H40B 108.9 . . ?
O401 C402 C401 110.5(13) . . ?
O401 C402 H40C 109.5 . . ?
O401 C402 H40D 109.5 . . ?
C401 C402 H40C 109.5 . . ?
C401 C402 H40D 109.5 . . ?
H40C C402 H40D 108.1 . . ?
O401 C403 H40E 110.0 . . ?
O401 C403 H40F 110.0 . . ?
O401 C403 C404 108.3(11) . . ?
H40E C403 H40F 108.4 . . ?
C404 C403 H40E 110.0 . . ?
C404 C403 H40F 110.0 . . ?
O402 C404 C403 109.2(11) . . ?
O402 C404 H40G 109.8 . . ?
O402 C404 H40H 109.8 . . ?
C403 C404 H40G 109.8 . . ?
C403 C404 H40H 109.8 . . ?
H40G C404 H40H 108.3 . . ?
O402 C405 H40I 110.2 . . ?
O402 C405 H40J 110.2 . . ?
O402 C405 C406 107.5(12) . . ?
H40I C405 H40J 108.5 . . ?
C406 C405 H40I 110.2 . . ?
C406 C405 H40J 110.2 . . ?
N402 C406 C405 113.7(13) . . ?
N402 C406 H40K 108.8 . . ?
N402 C406 H40L 108.8 . . ?
C405 C406 H40K 108.8 . . ?
C405 C406 H40L 108.8 . . ?
H40K C406 H40L 107.7 . . ?
N401 C407 H40M 108.7 . . ?
N401 C407 H40N 108.7 . . ?
H40M C407 H40N 107.6 . . ?
C408 C407 N401 114.2(13) . . ?
C408 C407 H40M 108.7 . . ?
C408 C407 H40N 108.7 . . ?
O403 C408 C407 105.4(15) . . ?
O403 C408 H40O 110.7 . . ?
O403 C408 H40P 110.7 . . ?
C407 C408 H40O 110.7 . . ?
C407 C408 H40P 110.7 . . ?
H40O C408 H40P 108.8 . . ?
O403 C409 H40Q 111.0 . . ?
O403 C409 H40R 111.0 . . ?
O403 C409 C410 103.9(18) . . ?
H40Q C409 H40R 109.0 . . ?
C410 C409 H40Q 111.0 . . ?
C410 C409 H40R 111.0 . . ?
O404 C410 C409 105.8(17) . . ?
O404 C410 H41A 110.6 . . ?
O404 C410 H41B 110.6 . . ?
C409 C410 H41A 110.6 . . ?
C409 C410 H41B 110.6 . . ?
H41A C410 H41B 108.7 . . ?
O404 C411 H41C 109.9 . . ?
O404 C411 H41D 109.9 . . ?
O404 C411 C412 108.8(13) . . ?
H41C C411 H41D 108.3 . . ?
C412 C411 H41C 109.9 . . ?
C412 C411 H41D 109.9 . . ?
N402 C412 H41E 108.6 . . ?
N402 C412 H41F 108.6 . . ?
C411 C412 N402 114.5(12) . . ?
C411 C412 H41E 108.6 . . ?
C411 C412 H41F 108.6 . . ?
H41E C412 H41F 107.6 . . ?
N401 C413 H41G 109.1 . . ?
N401 C413 H41H 109.1 . . ?
N401 C413 C414 112.7(11) . . ?
H41G C413 H41H 107.8 . . ?
C414 C413 H41G 109.1 . . ?
C414 C413 H41H 109.1 . . ?
O405 C414 C413 107.2(11) . . ?
O405 C414 H41I 110.3 . . ?
O405 C414 H41J 110.3 . . ?
C413 C414 H41I 110.3 . . ?
C413 C414 H41J 110.3 . . ?
H41I C414 H41J 108.5 . . ?
O405 C415 H41K 109.6 . . ?
O405 C415 H41L 109.6 . . ?
O405 C415 C416 110.4(12) . . ?
H41K C415 H41L 108.1 . . ?
C416 C415 H41K 109.6 . . ?
C416 C415 H41L 109.6 . . ?
O406 C416 C415 108.5(11) . . ?
O406 C416 H41M 110.0 . . ?
O406 C416 H41N 110.0 . . ?
C415 C416 H41M 110.0 . . ?
C415 C416 H41N 110.0 . . ?
H41M C416 H41N 108.4 . . ?
O406 C417 H41O 110.2 . . ?
O406 C417 H41P 110.2 . . ?
O406 C417 C418 107.7(13) . . ?
H41O C417 H41P 108.5 . . ?
C418 C417 H41O 110.2 . . ?
C418 C417 H41P 110.2 . . ?
N402 C418 C417 113.5(13) . . ?
N402 C418 H41Q 108.9 . . ?
N402 C418 H41R 108.9 . . ?
C417 C418 H41Q 108.9 . . ?
C417 C418 H41R 108.9 . . ?
H41Q C418 H41R 107.7 . . ?
C52 C51 Cl51 118.8(12) . . ?
C56 C51 Cl51 119.0(12) . . ?
C56 C51 C52 122.2(14) . . ?
C51 C52 Cl52 122.1(12) . . ?
C53 C52 Cl52 120.4(11) . . ?
C53 C52 C51 117.5(14) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.4(14) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(13) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 118.4 . . ?
C54 C55 C56 123.1(16) . . ?
C56 C55 H55 118.4 . . ?
C51 C56 H56 121.9 . . ?
C55 C56 C51 116.1(15) . . ?
C55 C56 H56 121.9 . . ?
C62 C61 Cl61 120.6(11) . . ?
C62 C61 C66 121.3(13) . . ?
C66 C61 Cl61 118.0(11) . . ?
C61 C62 Cl62 121.1(11) . . ?
C63 C62 Cl62 119.8(11) . . ?
C63 C62 C61 119.1(13) . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(15) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(15) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(14) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.9(13) . . ?
C65 C66 H66 120.6 . . ?
C72 C71 Cl71 119.2(10) . . ?
C76 C71 Cl71 118.8(11) . . ?
C76 C71 C72 122.0(13) . . ?
C71 C72 Cl72 122.9(12) . . ?
C71 C72 C73 119.0(13) . . ?
C73 C72 Cl72 118.1(11) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 C72 118.1(15) . . ?
C74 C73 H73 120.9 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.1(16) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.3(14) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 118.4(13) . . ?
C71 C76 H76 120.8 . . ?
C75 C76 H76 120.8 . . ?
C82 C81 Cl81 117.4(15) . . ?
C82 C81 C86 122.5(17) . . ?
C86 C81 Cl81 120.1(13) . . ?
C81 C82 Cl82 122.0(13) . . ?
C83 C82 Cl82 121.8(14) . . ?
C83 C82 C81 116.1(17) . . ?
C82 C83 H83 116.1 . . ?
C82 C83 C84 127.7(17) . . ?
C84 C83 H83 116.1 . . ?
C83 C84 H84 125.9 . . ?
C85 C84 C83 108.2(15) . . ?
C85 C84 H84 125.9 . . ?
C84 C85 H85 113.7 . . ?
C86 C85 C84 133(2) . . ?
C86 C85 H85 113.7 . . ?
C81 C86 H86 123.6 . . ?
C85 C86 C81 113(2) . . ?
C85 C86 H86 123.6 . . ?
K41 C419 H41S 160.7 . . ?
K41 C419 H41T 74.4 . . ?
O403 C419 K41 51.4(12) . . ?
O403 C419 H41S 111.5 . . ?
O403 C419 H41T 111.5 . . ?
H41S C419 H41T 109.3 . . ?
C420 C419 K41 83.3(17) . . ?
C420 C419 O403 101(2) . . ?
C420 C419 H41S 111.5 . . ?
C420 C419 H41T 111.5 . . ?
O404 C420 C419 102(2) . . ?
O404 C420 H42A 111.4 . . ?
O404 C420 H42B 111.4 . . ?
C419 C420 H42A 111.4 . . ?
C419 C420 H42B 111.4 . . ?
H42A C420 H42B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn11 N101 C101 N00O -22.1(17) . . . . ?
Sn11 N101 C101 C102 161.4(8) . . . . ?
Sn11 N101 C108 N102 23.6(17) . . . . ?
Sn11 N101 C108 C107 -161.9(7) . . . . ?
Sn11 N103 C109 N102 -25.4(16) . . . . ?
Sn11 N103 C109 C110 158.8(7) . . . . ?
Sn11 N103 C116 N104 24.8(16) . . . . ?
Sn11 N103 C116 C115 -159.5(8) . . . . ?
Sn11 N105 C117 N104 -25.4(17) . . . . ?
Sn11 N105 C117 C118 157.4(8) . . . . ?
Sn11 N105 C124 N106 25.9(17) . . . . ?
Sn11 N105 C124 C123 -159.4(8) . . . . ?
Sn11 N107 C125 N106 -24.3(17) . . . . ?
Sn11 N107 C125 C126 159.8(8) . . . . ?
Sn11 N107 C132 N00O 28.6(17) . . . . ?
Sn11 N107 C132 C131 -160.0(8) . . . . ?
N00O C101 C102 C103 -2(2) . . . . ?
N00O C101 C102 C107 -176.8(11) . . . . ?
N101 C101 C102 C103 174.7(12) . . . . ?
N101 C101 C102 C107 0.0(13) . . . . ?
N102 C109 C110 C111 2(2) . . . . ?
N102 C109 C110 C115 -175.7(11) . . . . ?
N103 C109 C110 C111 177.6(12) . . . . ?
N103 C109 C110 C115 0.3(13) . . . . ?
N104 C117 C118 C119 3(2) . . . . ?
N104 C117 C118 C123 -175.1(11) . . . . ?
N105 C117 C118 C119 -179.2(13) . . . . ?
N105 C117 C118 C123 2.2(14) . . . . ?
N106 C125 C126 C127 -1(2) . . . . ?
N106 C125 C126 C131 -176.9(11) . . . . ?
N107 C125 C126 C127 174.7(12) . . . . ?
N107 C125 C126 C131 -0.7(13) . . . . ?
C101 N00O C132 N107 -1.2(19) . . . . ?
C101 N00O C132 C131 -171.4(12) . . . . ?
C101 N101 C108 N102 -175.7(11) . . . . ?
C101 N101 C108 C107 -1.1(13) . . . . ?
C101 C102 C103 C104 -177.1(12) . . . . ?
C101 C102 C107 C106 -179.9(11) . . . . ?
C101 C102 C107 C108 -0.6(13) . . . . ?
C102 C103 C104 C105 0.8(17) . . . . ?
C102 C107 C108 N101 1.1(13) . . . . ?
C102 C107 C108 N102 175.9(11) . . . . ?
C103 C102 C107 C106 4.7(18) . . . . ?
C103 C102 C107 C108 -176.0(10) . . . . ?
C103 C104 C105 C106 -0.3(19) . . . . ?
C104 C105 C106 C107 1.8(18) . . . . ?
C105 C106 C107 C102 -4.0(17) . . . . ?
C105 C106 C107 C108 177.0(12) . . . . ?
C106 C107 C108 N101 -179.8(12) . . . . ?
C106 C107 C108 N102 -5(2) . . . . ?
C107 C102 C103 C104 -2.9(17) . . . . ?
C108 N101 C101 N00O 177.2(12) . . . . ?
C108 N101 C101 C102 0.7(13) . . . . ?
C108 N102 C109 N103 -3.1(19) . . . . ?
C108 N102 C109 C110 172.1(11) . . . . ?
C109 N102 C108 N101 4.4(19) . . . . ?
C109 N102 C108 C107 -169.5(11) . . . . ?
C109 N103 C116 N104 -177.6(11) . . . . ?
C109 N103 C116 C115 -1.8(13) . . . . ?
C109 C110 C111 C112 -177.6(12) . . . . ?
C109 C110 C115 C114 178.0(11) . . . . ?
C109 C110 C115 C116 -1.3(13) . . . . ?
C110 C111 C112 C113 1.5(17) . . . . ?
C110 C115 C116 N103 1.9(13) . . . . ?
C110 C115 C116 N104 177.9(11) . . . . ?
C111 C110 C115 C114 0.3(18) . . . . ?
C111 C110 C115 C116 -179.0(11) . . . . ?
C111 C112 C113 C114 -2.1(17) . . . . ?
C112 C113 C114 C115 1.8(17) . . . . ?
C113 C114 C115 C110 -0.9(18) . . . . ?
C113 C114 C115 C116 178.2(12) . . . . ?
C114 C115 C116 N103 -177.3(12) . . . . ?
C114 C115 C116 N104 -1(2) . . . . ?
C115 C110 C111 C112 -0.5(18) . . . . ?
C116 N103 C109 N102 176.7(11) . . . . ?
C116 N103 C109 C110 0.9(12) . . . . ?
C116 N104 C117 N105 -2.6(19) . . . . ?
C116 N104 C117 C118 174.3(11) . . . . ?
C117 N104 C116 N103 2.7(19) . . . . ?
C117 N104 C116 C115 -172.4(11) . . . . ?
C117 N105 C124 N106 -175.0(12) . . . . ?
C117 N105 C124 C123 -0.3(13) . . . . ?
C117 C118 C119 C120 -175.6(13) . . . . ?
C117 C118 C123 C122 177.5(11) . . . . ?
C117 C118 C123 C124 -2.3(13) . . . . ?
C118 C119 C120 C121 -3.4(18) . . . . ?
C118 C123 C124 N105 1.7(14) . . . . ?
C118 C123 C124 N106 176.8(11) . . . . ?
C119 C118 C123 C122 -1.2(19) . . . . ?
C119 C118 C123 C124 178.9(11) . . . . ?
C119 C120 C121 C122 2.5(19) . . . . ?
C120 C121 C122 C123 -0.8(18) . . . . ?
C121 C122 C123 C118 0.2(18) . . . . ?
C121 C122 C123 C124 -180.0(12) . . . . ?
C122 C123 C124 N105 -178.2(13) . . . . ?
C122 C123 C124 N106 -3(2) . . . . ?
C123 C118 C119 C120 2.8(18) . . . . ?
C124 N105 C117 N104 176.0(12) . . . . ?
C124 N105 C117 C118 -1.2(14) . . . . ?
C124 N106 C125 N107 -1.3(19) . . . . ?
C124 N106 C125 C126 174.2(11) . . . . ?
C125 N106 C124 N105 0(2) . . . . ?
C125 N106 C124 C123 -173.9(11) . . . . ?
C125 N107 C132 N00O -172.7(12) . . . . ?
C125 N107 C132 C131 -1.3(13) . . . . ?
C125 C126 C127 C128 -176.5(12) . . . . ?
C125 C126 C131 C130 179.7(11) . . . . ?
C125 C126 C131 C132 -0.1(13) . . . . ?
C126 C127 C128 C129 -1.4(17) . . . . ?
C126 C131 C132 N00O 172.4(11) . . . . ?
C126 C131 C132 N107 0.8(14) . . . . ?
C127 C126 C131 C130 3.8(18) . . . . ?
C127 C126 C131 C132 -176.0(11) . . . . ?
C127 C128 C129 C130 2.6(18) . . . . ?
C128 C129 C130 C131 -0.4(17) . . . . ?
C129 C130 C131 C126 -2.6(17) . . . . ?
C129 C130 C131 C132 177.2(13) . . . . ?
C130 C131 C132 N00O -7(2) . . . . ?
C130 C131 C132 N107 -178.9(12) . . . . ?
C131 C126 C127 C128 -1.7(17) . . . . ?
C132 N00O C101 N101 -2(2) . . . . ?
C132 N00O C101 C102 173.6(11) . . . . ?
C132 N107 C125 N106 177.1(12) . . . . ?
C132 N107 C125 C126 1.2(13) . . . . ?
Sn21 N201 C201 N208 -28.2(16) . . . . ?
Sn21 N201 C201 C202 157.2(8) . . . . ?
Sn21 N201 C208 N202 28.1(17) . . . . ?
Sn21 N201 C208 C207 -157.7(8) . . . . ?
Sn21 N203 C209 N202 -24.7(17) . . . . ?
Sn21 N203 C209 C210 159.9(8) . . . . ?
Sn21 N203 C216 N204 18.1(18) . . . . ?
Sn21 N203 C216 C215 -160.6(8) . . . . ?
Sn21 N205 C217 N204 -29.4(17) . . . . ?
Sn21 N205 C217 C218 156.6(8) . . . . ?
Sn21 N205 C224 N206 24.3(18) . . . . ?
Sn21 N205 C224 C223 -157.3(8) . . . . ?
Sn21 N207 C225 N206 -20.5(17) . . . . ?
Sn21 N207 C225 C226 163.9(8) . . . . ?
Sn21 N207 C232 N208 21.4(17) . . . . ?
Sn21 N207 C232 C231 -162.3(8) . . . . ?
N201 C201 C202 C203 175.1(12) . . . . ?
N201 C201 C202 C207 0.9(13) . . . . ?
N202 C209 C210 C211 4(2) . . . . ?
N202 C209 C210 C215 -174.0(11) . . . . ?
N203 C209 C210 C211 179.3(13) . . . . ?
N203 C209 C210 C215 1.7(14) . . . . ?
N204 C217 C218 C219 5(2) . . . . ?
N204 C217 C218 C223 -172.4(11) . . . . ?
N205 C217 C218 C219 179.6(13) . . . . ?
N205 C217 C218 C223 1.9(14) . . . . ?
N206 C225 C226 C227 0(2) . . . . ?
N206 C225 C226 C231 -179.5(11) . . . . ?
N207 C225 C226 C227 176.3(12) . . . . ?
N207 C225 C226 C231 -3.6(14) . . . . ?
N208 C201 C202 C203 0(2) . . . . ?
N208 C201 C202 C207 -174.2(11) . . . . ?
C201 N201 C208 N202 -178.2(11) . . . . ?
C201 N201 C208 C207 -4.0(13) . . . . ?
C201 N208 C232 N207 5.9(19) . . . . ?
C201 N208 C232 C231 -170.1(11) . . . . ?
C201 C202 C203 C204 -173.9(12) . . . . ?
C201 C202 C207 C206 175.9(11) . . . . ?
C201 C202 C207 C208 -3.2(13) . . . . ?
C202 C203 C204 C205 -1.5(18) . . . . ?
C202 C207 C208 N201 4.6(13) . . . . ?
C202 C207 C208 N202 179.1(11) . . . . ?
C203 C202 C207 C206 1.0(19) . . . . ?
C203 C202 C207 C208 -178.1(11) . . . . ?
C203 C204 C205 C206 3.0(18) . . . . ?
C204 C205 C206 C207 -2.4(18) . . . . ?
C205 C206 C207 C202 0.5(18) . . . . ?
C205 C206 C207 C208 179.3(12) . . . . ?
C206 C207 C208 N201 -174.4(12) . . . . ?
C206 C207 C208 N202 0(2) . . . . ?
C207 C202 C203 C204 -0.4(18) . . . . ?
C208 N201 C201 N208 176.6(12) . . . . ?
C208 N201 C201 C202 2.0(13) . . . . ?
C208 N202 C209 N203 -1.6(19) . . . . ?
C208 N202 C209 C210 173.1(11) . . . . ?
C209 N202 C208 N201 0.2(18) . . . . ?
C209 N202 C208 C207 -173.3(11) . . . . ?
C209 N203 C216 N204 179.5(12) . . . . ?
C209 N203 C216 C215 0.9(13) . . . . ?
C209 C210 C211 C212 178.8(13) . . . . ?
C209 C210 C215 C214 176.8(11) . . . . ?
C209 C210 C215 C216 -1.1(14) . . . . ?
C210 C211 C212 C213 6.3(18) . . . . ?
C210 C215 C216 N203 0.2(14) . . . . ?
C210 C215 C216 N204 -178.6(12) . . . . ?
C211 C210 C215 C214 -1.1(19) . . . . ?
C211 C210 C215 C216 -179.1(11) . . . . ?
C211 C212 C213 C214 -3.8(19) . . . . ?
C212 C213 C214 C215 -1.3(18) . . . . ?
C213 C214 C215 C210 3.7(19) . . . . ?
C213 C214 C215 C216 -178.9(13) . . . . ?
C214 C215 C216 N203 -177.4(13) . . . . ?
C214 C215 C216 N204 4(2) . . . . ?
C215 C210 C211 C212 -3.9(18) . . . . ?
C216 N203 C209 N202 173.8(12) . . . . ?
C216 N203 C209 C210 -1.6(14) . . . . ?
C216 N204 C217 N205 -0.1(19) . . . . ?
C216 N204 C217 C218 173.1(12) . . . . ?
C217 N204 C216 N203 6(2) . . . . ?
C217 N204 C216 C215 -175.2(11) . . . . ?
C217 N205 C224 N206 -177.4(13) . . . . ?
C217 N205 C224 C223 1.0(14) . . . . ?
C217 C218 C219 C220 -177.4(13) . . . . ?
C217 C218 C223 C222 177.9(11) . . . . ?
C217 C218 C223 C224 -1.3(14) . . . . ?
C218 C219 C220 C221 0.1(18) . . . . ?
C218 C223 C224 N205 0.2(14) . . . . ?
C218 C223 C224 N206 178.7(12) . . . . ?
C219 C218 C223 C222 -0.2(19) . . . . ?
C219 C218 C223 C224 -179.3(12) . . . . ?
C219 C220 C221 C222 -0.1(19) . . . . ?
C220 C221 C222 C223 0.1(19) . . . . ?
C221 C222 C223 C218 0.1(19) . . . . ?
C221 C222 C223 C224 179.0(13) . . . . ?
C222 C223 C224 N205 -178.8(13) . . . . ?
C222 C223 C224 N206 0(2) . . . . ?
C223 C218 C219 C220 0.1(19) . . . . ?
C224 N205 C217 N204 172.3(12) . . . . ?
C224 N205 C217 C218 -1.8(14) . . . . ?
C224 N206 C225 N207 -5.3(19) . . . . ?
C224 N206 C225 C226 169.8(12) . . . . ?
C225 N206 C224 N205 3(2) . . . . ?
C225 N206 C224 C223 -175.2(12) . . . . ?
C225 N207 C232 N208 -176.9(12) . . . . ?
C225 N207 C232 C231 -0.6(13) . . . . ?
C225 C226 C227 C228 -179.0(13) . . . . ?
C225 C226 C231 C230 178.8(11) . . . . ?
C225 C226 C231 C232 3.1(13) . . . . ?
C226 C227 C228 C229 -2.3(18) . . . . ?
C226 C231 C232 N207 -1.6(13) . . . . ?
C226 C231 C232 N208 175.1(11) . . . . ?
C227 C226 C231 C230 -1.0(18) . . . . ?
C227 C226 C231 C232 -176.8(11) . . . . ?
C227 C228 C229 C230 4.0(18) . . . . ?
C228 C229 C230 C231 -4.1(18) . . . . ?
C229 C230 C231 C226 2.7(18) . . . . ?
C229 C230 C231 C232 177.0(13) . . . . ?
C230 C231 C232 N207 -176.5(13) . . . . ?
C230 C231 C232 N208 0(2) . . . . ?
C231 C226 C227 C228 0.9(17) . . . . ?
C232 N207 C225 N206 178.3(12) . . . . ?
C232 N207 C225 C226 2.6(13) . . . . ?
C232 N208 C201 N201 -1.8(19) . . . . ?
C232 N208 C201 C202 172.3(11) . . . . ?
K31 O301 C302 C301 42.3(14) . . . . ?
K31 O301 C303 C304 -56.4(14) . . . . ?
K31 O302 C304 C303 -42.2(15) . . . . ?
K31 O302 C305 C306 59.7(12) . . . . ?
K31 O303 C308 C307 48.7(13) . . . . ?
K31 O303 C309 C310 -43.6(13) . . . . ?
K31 O304 C310 C309 -54.0(13) . . . . ?
K31 O304 C311 C312 44.7(14) . . . . ?
K31 O305 C314 C313 59.3(13) . . . . ?
K31 O305 C315 C316 -49.3(13) . . . . ?
K31 O306 C316 C315 -52.6(12) . . . . ?
K31 O306 C317 C318 43.9(12) . . . . ?
K31 N301 C301 C302 51.8(13) . . . . ?
K31 N301 C307 C308 40.5(13) . . . . ?
K31 N301 C313 C314 41.1(13) . . . . ?
K31 N302 C306 C305 35.6(14) . . . . ?
K31 N302 C312 C311 46.8(12) . . . . ?
K31 N302 C318 C317 50.1(12) . . . . ?
O301 C303 C304 O302 66.7(16) . . . . ?
O302 C305 C306 N302 -65.2(16) . . . . ?
O303 C309 C310 O304 66.1(15) . . . . ?
O304 C311 C312 N302 -62.8(15) . . . . ?
O305 C315 C316 O306 70.3(14) . . . . ?
O306 C317 C318 N302 -65.1(14) . . . . ?
N301 C301 C302 O301 -65.0(15) . . . . ?
N301 C307 C308 O303 -60.8(15) . . . . ?
N301 C313 C314 O305 -68.2(15) . . . . ?
C301 N301 C307 C308 -76.0(14) . . . . ?
C301 N301 C313 C314 159.5(12) . . . . ?
C302 O301 C303 C304 167.2(12) . . . . ?
C303 O301 C302 C301 174.7(11) . . . . ?
C304 O302 C305 C306 -169.9(12) . . . . ?
C305 O302 C304 C303 -172.0(12) . . . . ?
C306 N302 C312 C311 168.0(10) . . . . ?
C306 N302 C318 C317 -72.3(14) . . . . ?
C307 N301 C301 C302 170.1(12) . . . . ?
C307 N301 C313 C314 -80.5(14) . . . . ?
C308 O303 C309 C310 176.9(11) . . . . ?
C309 O303 C308 C307 -173.2(11) . . . . ?
C310 O304 C311 C312 178.3(11) . . . . ?
C311 O304 C310 C309 169.2(11) . . . . ?
C312 N302 C306 C305 -83.5(14) . . . . ?
C312 N302 C318 C317 168.0(11) . . . . ?
C313 N301 C301 C302 -69.3(15) . . . . ?
C313 N301 C307 C308 162.9(11) . . . . ?
C314 O305 C315 C316 -177.5(12) . . . . ?
C315 O305 C314 C313 -174.0(11) . . . . ?
C316 O306 C317 C318 178.6(11) . . . . ?
C317 O306 C316 C315 169.8(10) . . . . ?
C318 N302 C306 C305 155.1(12) . . . . ?
C318 N302 C312 C311 -70.2(13) . . . . ?
K41 O401 C402 C401 43.4(16) . . . . ?
K41 O401 C403 C404 -58.6(12) . . . . ?
K41 O402 C404 C403 -39.6(14) . . . . ?
K41 O402 C405 C406 52.3(15) . . . . ?
K41 O403 C408 C407 62.6(16) . . . . ?
K41 O403 C409 C410 -48(2) . . . . ?
K41 O403 C419 C420 72(2) . . . . ?
K41 O404 C410 C409 -63.7(18) . . . . ?
K41 O404 C411 C412 44.7(17) . . . . ?
K41 O404 C420 C419 49(3) . . . . ?
K41 O405 C414 C413 49.5(13) . . . . ?
K41 O405 C415 C416 -54.0(13) . . . . ?
K41 O406 C416 C415 -46.8(13) . . . . ?
K41 O406 C417 C418 54.4(15) . . . . ?
K41 N401 C401 C402 50.1(14) . . . . ?
K41 N401 C407 C408 33.7(18) . . . . ?
K41 N401 C413 C414 49.9(13) . . . . ?
K41 N402 C406 C405 40.1(14) . . . . ?
K41 N402 C412 C411 50.1(15) . . . . ?
K41 N402 C418 C417 42.0(16) . . . . ?
K41 C419 C420 O404 -33.3(19) . . . . ?
O401 C403 C404 O402 66.8(16) . . . . ?
O402 C405 C406 N402 -61.6(17) . . . . ?
O403 C409 C410 O404 75(2) . . . . ?
O403 C419 C420 O404 -82(3) . . . . ?
O404 C411 C412 N402 -65.8(18) . . . . ?
O405 C415 C416 O406 70.0(15) . . . . ?
O406 C417 C418 N402 -65.0(19) . . . . ?
N401 C401 C402 O401 -65.4(17) . . . . ?
N401 C407 C408 O403 -63(2) . . . . ?
N401 C413 C414 O405 -68.3(15) . . . . ?
C401 N401 C407 C408 -82.6(18) . . . . ?
C401 N401 C413 C414 166.5(13) . . . . ?
C402 O401 C403 C404 166.4(12) . . . . ?
C403 O401 C402 C401 174.3(13) . . . . ?
C404 O402 C405 C406 -168.8(12) . . . . ?
C405 O402 C404 C403 179.5(13) . . . . ?
C406 N402 C412 C411 168.9(14) . . . . ?
C406 N402 C418 C417 -79.0(16) . . . . ?
C407 N401 C401 C402 170.1(12) . . . . ?
C407 N401 C413 C414 -72.7(16) . . . . ?
C408 O403 C409 C410 -172.5(17) . . . . ?
C408 O403 C419 K41 -153(2) . . . . ?
C408 O403 C419 C420 -81(3) . . . . ?
C409 O403 C408 C407 -174.2(16) . . . . ?
C410 O404 C411 C412 168.7(15) . . . . ?
C411 O404 C410 C409 165.9(16) . . . . ?
C411 O404 C420 C419 -108(2) . . . . ?
C412 N402 C406 C405 -75.5(15) . . . . ?
C412 N402 C418 C417 157.8(13) . . . . ?
C413 N401 C401 C402 -67.2(16) . . . . ?
C413 N401 C407 C408 153.8(15) . . . . ?
C414 O405 C415 C416 173.9(11) . . . . ?
C415 O405 C414 C413 177.5(11) . . . . ?
C416 O406 C417 C418 -174.5(12) . . . . ?
C417 O406 C416 C415 179.1(13) . . . . ?
C418 N402 C406 C405 160.4(12) . . . . ?
C418 N402 C412 C411 -68.0(17) . . . . ?
Cl51 C51 C52 Cl52 1.9(16) . . . . ?
Cl51 C51 C52 C53 -179.8(11) . . . . ?
Cl51 C51 C56 C55 179.3(11) . . . . ?
Cl52 C52 C53 C54 179.9(11) . . . . ?
C51 C52 C53 C54 2(2) . . . . ?
C52 C51 C56 C55 2(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C54 C55 C56 C51 -1(2) . . . . ?
C56 C51 C52 Cl52 179.3(11) . . . . ?
C56 C51 C52 C53 -2(2) . . . . ?
Cl61 C61 C62 Cl62 -3.0(16) . . . . ?
Cl61 C61 C62 C63 176.9(11) . . . . ?
Cl61 C61 C66 C65 -176.8(10) . . . . ?
Cl62 C62 C63 C64 -178.3(12) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
C64 C65 C66 C61 -2(2) . . . . ?
C66 C61 C62 Cl62 178.1(10) . . . . ?
C66 C61 C62 C63 -2(2) . . . . ?
Cl71 C71 C72 Cl72 0.3(16) . . . . ?
Cl71 C71 C72 C73 179.2(10) . . . . ?
Cl71 C71 C76 C75 -178.0(10) . . . . ?
Cl72 C72 C73 C74 179.9(11) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
C72 C71 C76 C75 1.6(19) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
C73 C74 C75 C76 4(2) . . . . ?
C74 C75 C76 C71 -3(2) . . . . ?
C76 C71 C72 Cl72 -179.4(10) . . . . ?
C76 C71 C72 C73 0(2) . . . . ?
Cl81 C81 C82 Cl82 -4.2(18) . . . . ?
Cl81 C81 C82 C83 178.8(11) . . . . ?
Cl81 C81 C86 C85 -176.3(12) . . . . ?
Cl82 C82 C83 C84 179.3(12) . . . . ?
C81 C82 C83 C84 -4(2) . . . . ?
C82 C81 C86 C85 1(2) . . . . ?
C82 C83 C84 C85 3(2) . . . . ?
C83 C84 C85 C86 0(2) . . . . ?
C84 C85 C86 C81 -2(3) . . . . ?
C86 C81 C82 Cl82 178.1(12) . . . . ?
C86 C81 C82 C83 1(2) . . . . ?
C419 O403 C408 C407 -147(2) . . . . ?
C420 O404 C411 C412 -159.8(19) . . . . ?

