#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:40:28 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247029
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Yudanova, Evgeniya I.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Troyanov, Sergey I.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Synthesis, structure and properties of coordination complexes of tin(ii)
 phthalocyanine and naphthalocyanine with transition metal fragments
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4620
_journal_page_last               4637
_journal_paper_doi               10.1039/D3CE00564J
_journal_volume                  25
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.360(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9659(4)
_cell_length_b                   18.5545(3)
_cell_length_c                   14.3959(3)
_cell_measurement_reflns_used    15451
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.3390
_cell_measurement_theta_min      1.8440
_cell_volume                     3355.10(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16792
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.368
_diffrn_reflns_theta_min         1.827
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73541
_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_crystal_colour            black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       prism
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.083
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         13337
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0311P)²+1.7326P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.769
_reflns_Friedel_fraction_max     0.623
_reflns_number_gt                12769
_reflns_number_total             13337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00564j2.cif
_cod_data_source_block           CryptNaCODIrClSnPc2C6H4Cl2
_cod_depositor_comments
'Adding full bibliography for 7247026--7247038.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7247029
_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.
;
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.806
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
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'
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 . . ?
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 . ?
