#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:43:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346663.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_4346663
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Nakano, Yoshiaki'
'Faraonov, Maxim A.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Coordination Complexes of Transition Metals (M = Mo, Fe, Rh, and Ru) with
 Tin(II) Phthalocyanine in Neutral, Monoanionic, and Dianionic States.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1390
_journal_page_last               1402
_journal_paper_doi               10.1021/acs.inorgchem.5b01906
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C32 H16 N8 Sn, C12 H15 Br O2 Mo, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C47 H33 Br Cl Mo N8 O2 Sn'
_chemical_formula_weight         1071.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.901(1)
_cell_angle_beta                 92.247(1)
_cell_angle_gamma                112.733(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5315(2)
_cell_length_b                   13.2913(2)
_cell_length_c                   13.5195(2)
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2072.43(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.110
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       prism
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0506P)²+5.3952P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9055
_reflns_number_total             9997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01906_si_002.cif
_cod_data_source_block           SnPc_PMCpMoBrCO2
_cod_original_cell_volume        2072.42(6)
_cod_database_code               4346663
_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   0.417
_shelx_estimated_absorpt_t_max   0.789
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Sn1 Sn 0.49570(2) 0.19544(2) 0.66184(2) 0.01593(6) Uani 1 1 d . . . . .
N101 N 0.3446(2) 0.2157(2) 0.59026(19) 0.0176(5) Uani 1 1 d . . . . .
N102 N 0.3533(2) 0.0424(2) 0.69864(19) 0.0188(5) Uani 1 1 d . . . . .
N103 N 0.5655(2) 0.0700(2) 0.6207(2) 0.0199(5) Uani 1 1 d . . . . .
N107 N 0.7101(2) 0.1715(2) 0.5044(2) 0.0218(5) Uani 1 1 d . . . . .
N104 N 0.5561(2) 0.2419(2) 0.51189(18) 0.0182(5) Uani 1 1 d . . . . .
N108 N 0.4421(2) 0.3504(2) 0.46989(19) 0.0187(5) Uani 1 1 d . . . . .
N105 N 0.1860(2) 0.0956(2) 0.6847(2) 0.0205(5) Uani 1 1 d . . . . .
N106 N 0.4640(2) -0.0707(2) 0.7348(2) 0.0221(5) Uani 1 1 d . . . . .
C101 C 0.3540(3) 0.2980(2) 0.5261(2) 0.0179(5) Uani 1 1 d . . . . .
C102 C 0.2463(3) 0.3176(2) 0.5245(2) 0.0194(6) Uani 1 1 d . . . . .
C103 C 0.1728(3) 0.2452(2) 0.5894(2) 0.0193(6) Uani 1 1 d . . . . .
C104 C 0.2352(3) 0.1799(2) 0.6285(2) 0.0183(5) Uani 1 1 d . . . . .
C105 C 0.2399(3) 0.0310(2) 0.7142(2) 0.0197(6) Uani 1 1 d . . . . .
C106 C 0.1833(3) -0.0672(3) 0.7687(2) 0.0211(6) Uani 1 1 d . . . . .
C107 C 0.2665(3) -0.1122(2) 0.7884(2) 0.0210(6) Uani 1 1 d . . . . .
C108 C 0.3709(3) -0.0448(2) 0.7405(2) 0.0201(6) Uani 1 1 d . . . . .
C109 C 0.5507(3) -0.0199(2) 0.6769(2) 0.0205(6) Uani 1 1 d . . . . .
C110 C 0.6469(3) -0.0548(2) 0.6622(2) 0.0221(6) Uani 1 1 d . . . . .
C111 C 0.7186(3) 0.0156(2) 0.5942(2) 0.0222(6) Uani 1 1 d . . . . .
C112 C 0.6655(3) 0.0931(2) 0.5687(2) 0.0209(6) Uani 1 1 d . . . . .
C113 C 0.6585(3) 0.2393(2) 0.4792(2) 0.0188(6) Uani 1 1 d . . . . .
C114 C 0.7052(3) 0.3230(3) 0.4069(2) 0.0201(6) Uani 1 1 d . . . . .
C115 C 0.6254(3) 0.3736(3) 0.3950(2) 0.0196(6) Uani 1 1 d . . . . .
C116 C 0.5330(3) 0.3221(2) 0.4623(2) 0.0182(5) Uani 1 1 d . . . . .
C117 C 0.2107(3) 0.3889(3) 0.4702(2) 0.0229(6) Uani 1 1 d . . . . .
H117 H 0.2598 0.4368 0.4254 0.027 Uiso 1 1 calc R U . . .
C118 C 0.0996(3) 0.3860(3) 0.4852(3) 0.0273(7) Uani 1 1 d . . . . .
H118 H 0.0729 0.4333 0.4501 0.033 Uiso 1 1 calc R U . . .
C119 C 0.0260(3) 0.3141(3) 0.5516(3) 0.0275(7) Uani 1 1 d . . . . .
H119 H -0.0486 0.3147 0.5604 0.033 Uiso 1 1 calc R U . . .
C120 C 0.0614(3) 0.2422(3) 0.6045(3) 0.0241(6) Uani 1 1 d . . . . .
H120 H 0.0120 0.1935 0.6486 0.029 Uiso 1 1 calc R U . . .
C121 C 0.0688(3) -0.1174(3) 0.7974(3) 0.0274(7) Uani 1 1 d . . . . .
H121 H 0.0124 -0.0878 0.7827 0.033 Uiso 1 1 calc R U . . .
C122 C 0.0417(3) -0.2133(3) 0.8488(3) 0.0328(8) Uani 1 1 d . . . . .
H122 H -0.0347 -0.2495 0.8696 0.039 Uiso 1 1 calc R U . . .
C123 C 0.1256(3) -0.2572(3) 0.8703(3) 0.0306(7) Uani 1 1 d . . . . .
H123 H 0.1044 -0.3218 0.9059 0.037 Uiso 1 1 calc R U . . .
C124 C 0.2393(3) -0.2081(3) 0.8404(2) 0.0252(6) Uani 1 1 d . . . . .
H124 H 0.2954 -0.2382 0.8546 0.030 Uiso 1 1 calc R U . . .
C125 C 0.6744(3) -0.1388(3) 0.7030(3) 0.0260(7) Uani 1 1 d . . . . .
H125 H 0.6251 -0.1875 0.7472 0.031 Uiso 1 1 calc R U . . .
C126 C 0.7773(3) -0.1470(3) 0.6756(3) 0.0296(7) Uani 1 1 d . . . . .
H126 H 0.7990 -0.2018 0.7027 0.036 Uiso 1 1 calc R U . . .
C127 C 0.8497(3) -0.0758(3) 0.6085(3) 0.0285(7) Uani 1 1 d . . . . .
H127 H 0.9195 -0.0832 0.5923 0.034 Uiso 1 1 calc R U . . .
C128 C 0.8207(3) 0.0055(3) 0.5655(3) 0.0252(6) Uani 1 1 d . . . . .
H128 H 0.8682 0.0519 0.5188 0.030 Uiso 1 1 calc R U . . .
C129 C 0.8088(3) 0.3578(3) 0.3569(2) 0.0255(6) Uani 1 1 d . . . . .
H129 H 0.8626 0.3239 0.3647 0.031 Uiso 1 1 calc R U . . .
C130 C 0.8287(3) 0.4456(3) 0.2946(3) 0.0284(7) Uani 1 1 d . . . . .
H130 H 0.8987 0.4727 0.2611 0.034 Uiso 1 1 calc R U . . .
C131 C 0.7475(3) 0.4940(3) 0.2809(2) 0.0276(7) Uani 1 1 d . . . . .
H131 H 0.7632 0.5521 0.2374 0.033 Uiso 1 1 calc R U . . .
C132 C 0.6440(3) 0.4584(3) 0.3301(2) 0.0231(6) Uani 1 1 d . . . . .
H132 H 0.5886 0.4902 0.3200 0.028 Uiso 1 1 calc R U . . .
Mo2 Mo 0.61163(2) 0.34526(2) 0.81490(2) 0.01458(7) Uani 1 1 d D . . . .
C201 C 0.7731(3) 0.3504(3) 0.9149(2) 0.0299(7) Uani 1 1 d . . . . .
C202 C 0.7224(3) 0.4148(3) 0.9668(2) 0.0232(6) Uani 1 1 d . . . . .
C203 C 0.6083(3) 0.3435(3) 0.9900(2) 0.0194(6) Uani 1 1 d . . . . .
C204 C 0.5881(3) 0.2339(2) 0.9510(2) 0.0203(6) Uani 1 1 d . . . . .
C205 C 0.6915(3) 0.2387(3) 0.9055(2) 0.0249(6) Uani 1 1 d . . . . .
C206 C 0.8979(3) 0.3907(5) 0.8855(3) 0.0582(15) Uani 1 1 d . . . . .
H20A H 0.9027 0.3490 0.8259 0.087 Uiso 1 1 calc R U . . .
H20B H 0.9467 0.3808 0.9398 0.087 Uiso 1 1 calc R U . . .
H20C H 0.9250 0.4683 0.8720 0.087 Uiso 1 1 calc R U . . .
C207 C 0.7816(4) 0.5351(3) 0.9992(3) 0.0379(9) Uani 1 1 d . . . . .
H20D H 0.8316 0.5745 0.9475 0.057 Uiso 1 1 calc R U . . .
H20E H 0.8284 0.5431 1.0609 0.057 Uiso 1 1 calc R U . . .
H20F H 0.7228 0.5654 1.0101 0.057 Uiso 1 1 calc R U . . .
C208 C 0.5281(3) 0.3715(3) 1.0562(3) 0.0301(7) Uani 1 1 d . . . . .
H20G H 0.4478 0.3330 1.0303 0.045 Uiso 1 1 calc R U . . .
H20H H 0.5479 0.4505 1.0578 0.045 Uiso 1 1 calc R U . . .
H20I H 0.5368 0.3493 1.1234 0.045 Uiso 1 1 calc R U . . .
C209 C 0.4825(3) 0.1334(3) 0.9698(3) 0.0318(8) Uani 1 1 d . . . . .
H20J H 0.4123 0.1468 0.9536 0.048 Uiso 1 1 calc R U . . .
H20K H 0.4845 0.1169 1.0398 0.048 Uiso 1 1 calc R U . . .
H20L H 0.4820 0.0714 0.9283 0.048 Uiso 1 1 calc R U . . .
C210 C 0.7185(4) 0.1425(4) 0.8698(3) 0.0443(11) Uani 1 1 d . . . . .
H21A H 0.7589 0.1595 0.8081 0.066 Uiso 1 1 calc R U . . .
H21B H 0.6461 0.0781 0.8578 0.066 Uiso 1 1 calc R U . . .
H21C H 0.7679 0.1275 0.9203 0.066 Uiso 1 1 calc R U . . .
Br1A Br 0.77425(9) 0.38726(9) 0.68025(7) 0.0386(3) Uani 0.4557(18) 1 d . . P A
1
C1A C 0.6342(6) 0.49412(16) 0.7869(6) 0.0324(4) Uani 0.4557(18) 1 d D U P A 1
O1A O 0.6590(6) 0.58649(14) 0.7760(7) 0.0332(5) Uani 0.4557(18) 1 d D U P A 1
C2A C 0.45225(13) 0.3330(4) 0.8145(6) 0.0324(4) Uani 0.4557(18) 1 d D U P A 1
O2A O 0.35929(18) 0.3319(4) 0.8161(6) 0.0354(7) Uani 0.4557(18) 1 d D U P A 1
Br1B Br 0.38908(7) 0.32117(6) 0.82869(6) 0.0315(2) Uani 0.5443(18) 1 d . . P A
2
C1B C 0.6285(5) 0.49259(15) 0.7864(6) 0.0324(4) Uani 0.5443(18) 1 d D U P A 2
O1B O 0.6383(4) 0.58168(15) 0.7744(6) 0.0327(5) Uani 0.5443(18) 1 d D U P A 2
C2B C 0.7164(2) 0.3748(6) 0.70780(17) 0.0324(4) Uani 0.5443(18) 1 d D U P A 2
O2B O 0.7824(3) 0.3956(6) 0.6462(2) 0.0361(7) Uani 0.5443(18) 1 d D U P A 2
Cl1S Cl 0.0238(3) 0.1460(3) 0.8826(2) 0.0653(8) Uani 0.5 1 d . . P . .
Cl2S Cl 0.1999(2) 0.1314(4) 1.0508(3) 0.0771(10) Uani 0.5 1 d . . P . .
C1S C -0.0166(5) 0.0345(5) 0.9594(4) 0.040(2) Uani 0.5 1 d G . P . .
C2S C 0.0620(4) 0.0291(5) 1.0323(5) 0.043(2) Uani 0.5 1 d G . P . .
C3S C 0.0298(6) -0.0576(6) 1.0947(4) 0.062(3) Uani 0.5 1 d G . P . .
H3S H 0.0836 -0.0612 1.1445 0.074 Uiso 0.5 1 d G U P . .
C4S C -0.0810(7) -0.1389(5) 1.0840(6) 0.063(3) Uani 0.5 1 d G . P . .
H4S H -0.1030 -0.1981 1.1266 0.076 Uiso 0.5 1 d G U P . .
C5S C -0.1597(5) -0.1335(5) 1.0111(6) 0.062(3) Uani 0.5 1 d G . P . .
H5S H -0.2354 -0.1891 1.0038 0.075 Uiso 0.5 1 d G U P . .
C6S C -0.1275(5) -0.0468(6) 0.9488(5) 0.055(3) Uani 0.5 1 d G . P . .
H6S H -0.1812 -0.0431 0.8989 0.066 Uiso 0.5 1 d G U P . .
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'
Br Br -0.2901 2.4595 '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'
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'
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
N101 Sn1 N102 78.82(9) . .
N101 Sn1 N104 78.36(9) . .
N102 Sn1 N104 126.24(9) . .
N101 Sn1 N103 126.70(9) . .
N102 Sn1 N103 78.00(9) . .
N104 Sn1 N103 78.01(10) . .
N101 Sn1 Mo2 115.89(7) . .
N102 Sn1 Mo2 118.08(7) . .
N104 Sn1 Mo2 115.68(6) . .
N103 Sn1 Mo2 117.39(7) . .
C101 N101 C104 108.3(2) . .
C101 N101 Sn1 123.30(19) . .
C104 N101 Sn1 124.3(2) . .
C108 N102 C105 108.0(3) . .
C108 N102 Sn1 123.7(2) . .
C105 N102 Sn1 125.4(2) . .
C109 N103 C112 108.3(3) . .
C109 N103 Sn1 122.8(2) . .
C112 N103 Sn1 123.2(2) . .
C113 N107 C112 122.4(3) . .
C113 N104 C116 108.2(2) . .
C113 N104 Sn1 123.0(2) . .
C116 N104 Sn1 122.08(19) . .
C116 N108 C101 122.5(3) . .
C104 N105 C105 122.6(3) . .
C109 N106 C108 122.6(3) . .
N108 C101 N101 127.8(3) . .
N108 C101 C102 123.1(3) . .
N101 C101 C102 109.0(3) . .
C103 C102 C117 121.5(3) . .
C103 C102 C101 107.0(3) . .
C117 C102 C101 131.5(3) . .
C120 C103 C102 121.6(3) . .
C120 C103 C104 131.8(3) . .
C102 C103 C104 106.6(3) . .
N105 C104 N101 128.2(3) . .
N105 C104 C103 122.6(3) . .
N101 C104 C103 109.0(3) . .
N105 C105 N102 128.0(3) . .
N105 C105 C106 123.1(3) . .
N102 C105 C106 108.9(3) . .
C121 C106 C107 121.8(3) . .
C121 C106 C105 131.1(3) . .
C107 C106 C105 107.1(3) . .
C124 C107 C106 121.3(3) . .
C124 C107 C108 132.0(3) . .
C106 C107 C108 106.6(3) . .
N106 C108 N102 127.7(3) . .
N106 C108 C107 122.9(3) . .
N102 C108 C107 109.3(3) . .
N106 C109 N103 127.8(3) . .
N106 C109 C110 123.1(3) . .
N103 C109 C110 109.2(3) . .
C125 C110 C111 121.3(3) . .
C125 C110 C109 131.9(3) . .
C111 C110 C109 106.8(3) . .
C128 C111 C110 121.3(3) . .
C128 C111 C112 132.0(3) . .
C110 C111 C112 106.7(3) . .
N107 C112 N103 127.9(3) . .
N107 C112 C111 123.0(3) . .
N103 C112 C111 109.1(3) . .
N107 C113 N104 128.1(3) . .
N107 C113 C114 122.5(3) . .
N104 C113 C114 109.4(3) . .
C129 C114 C115 121.5(3) . .
C129 C114 C113 131.8(3) . .
C115 C114 C113 106.6(3) . .
C132 C115 C114 121.4(3) . .
C132 C115 C116 131.9(3) . .
C114 C115 C116 106.7(3) . .
N108 C116 N104 128.1(3) . .
N108 C116 C115 122.7(3) . .
N104 C116 C115 109.2(3) . .
C118 C117 C102 116.9(3) . .
C118 C117 H117 121.5 . .
C102 C117 H117 121.5 . .
C117 C118 C119 121.6(3) . .
C117 C118 H118 119.2 . .
C119 C118 H118 119.2 . .
C120 C119 C118 121.2(3) . .
C120 C119 H119 119.4 . .
C118 C119 H119 119.4 . .
C103 C120 C119 117.2(3) . .
C103 C120 H120 121.4 . .
C119 C120 H120 121.4 . .
C122 C121 C106 116.8(3) . .
C122 C121 H121 121.6 . .
C106 C121 H121 121.6 . .
C121 C122 C123 121.4(3) . .
C121 C122 H122 119.3 . .
C123 C122 H122 119.3 . .
C124 C123 C122 121.8(3) . .
C124 C123 H123 119.1 . .
C122 C123 H123 119.1 . .
C123 C124 C107 116.9(3) . .
C123 C124 H124 121.6 . .
C107 C124 H124 121.6 . .
C126 C125 C110 117.1(3) . .
C126 C125 H125 121.5 . .
C110 C125 H125 121.5 . .
C125 C126 C127 121.6(3) . .
C125 C126 H126 119.2 . .
C127 C126 H126 119.2 . .
C128 C127 C126 121.4(3) . .
C128 C127 H127 119.3 . .
C126 C127 H127 119.3 . .
C127 C128 C111 117.2(3) . .
C127 C128 H128 121.4 . .
C111 C128 H128 121.4 . .
C114 C129 C130 116.7(3) . .
C114 C129 H129 121.7 . .
C130 C129 H129 121.7 . .
C131 C130 C129 121.7(3) . .
C131 C130 H130 119.2 . .
C129 C130 H130 119.2 . .
C132 C131 C130 121.4(3) . .
C132 C131 H131 119.3 . .
C130 C131 H131 119.3 . .
C131 C132 C115 117.3(3) . .
C131 C132 H132 121.4 . .
C115 C132 H132 121.4 . .
C2A Mo2 C1A 80.4(3) . .
C2B Mo2 C1B 79.1(3) . .
C2A Mo2 C204 92.4(2) . .
C2B Mo2 C204 131.7(2) . .
C1A Mo2 C204 139.7(3) . .
C1B Mo2 C204 139.7(2) . .
C2A Mo2 C201 145.2(3) . .
C2B Mo2 C201 84.79(14) . .
C1A Mo2 C201 108.2(2) . .
C1B Mo2 C201 109.92(18) . .
C204 Mo2 C201 58.81(12) . .
C2A Mo2 C203 86.9(3) . .
C2B Mo2 C203 142.14(12) . .
C1A Mo2 C203 103.9(3) . .
C1B Mo2 C203 103.9(2) . .
C204 Mo2 C203 35.86(10) . .
C201 Mo2 C203 58.35(11) . .
C2A Mo2 C205 126.0(2) . .
C2B Mo2 C205 96.7(2) . .
C1A Mo2 C205 143.34(19) . .
C1B Mo2 C205 144.98(17) . .
C204 Mo2 C205 35.36(11) . .
C201 Mo2 C205 35.34(13) . .
C203 Mo2 C205 58.94(11) . .
C2A Mo2 C202 115.1(3) . .
C2B Mo2 C202 108.67(13) . .
C1A Mo2 C202 88.1(2) . .
C1B Mo2 C202 89.13(19) . .
C204 Mo2 C202 59.21(11) . .
C201 Mo2 C202 35.11(12) . .
C203 Mo2 C202 35.09(10) . .
C205 Mo2 C202 58.95(12) . .
C2A Mo2 Br1A 135.7(3) . .
C1A Mo2 Br1A 79.8(3) . .
C204 Mo2 Br1A 127.22(8) . .
C201 Mo2 Br1A 78.90(9) . .
C203 Mo2 Br1A 136.32(8) . .
C205 Mo2 Br1A 91.95(9) . .
C202 Mo2 Br1A 103.25(8) . .
C2B Mo2 Br1B 134.38(12) . .
C1B Mo2 Br1B 81.3(2) . .
C204 Mo2 Br1B 87.84(8) . .
C201 Mo2 Br1B 140.78(8) . .
C203 Mo2 Br1B 82.63(7) . .
C205 Mo2 Br1B 121.73(9) . .
C202 Mo2 Br1B 111.83(8) . .
C2A Mo2 Sn1 74.4(2) . .
C2B Mo2 Sn1 73.80(14) . .
C1A Mo2 Sn1 113.4(2) . .
C1B Mo2 Sn1 112.44(18) . .
C204 Mo2 Sn1 102.34(8) . .
C201 Mo2 Sn1 127.13(10) . .
C203 Mo2 Sn1 134.09(8) . .
C205 Mo2 Sn1 99.32(8) . .
C202 Mo2 Sn1 158.16(8) . .
Br1A Mo2 Sn1 77.92(2) . .
Br1B Mo2 Sn1 76.377(18) . .
C202 C201 C205 109.0(3) . .
C202 C201 C206 125.2(4) . .
C205 C201 C206 125.3(4) . .
C202 C201 Mo2 72.88(19) . .
C205 C201 Mo2 72.48(18) . .
C206 C201 Mo2 126.4(3) . .
C201 C202 C203 107.6(3) . .
C201 C202 C207 126.5(3) . .
C203 C202 C207 125.8(3) . .
C201 C202 Mo2 72.01(18) . .
C203 C202 Mo2 72.13(17) . .
C207 C202 Mo2 125.1(2) . .
C202 C203 C204 108.2(3) . .
C202 C203 C208 126.5(3) . .
C204 C203 C208 124.7(3) . .
C202 C203 Mo2 72.78(17) . .
C204 C203 Mo2 71.53(17) . .
C208 C203 Mo2 128.2(2) . .
C205 C204 C203 107.6(3) . .
C205 C204 C209 127.7(3) . .
C203 C204 C209 124.2(3) . .
C205 C204 Mo2 72.91(18) . .
C203 C204 Mo2 72.61(17) . .
C209 C204 Mo2 126.5(2) . .
C204 C205 C201 107.6(3) . .
C204 C205 C210 126.5(4) . .
C201 C205 C210 125.2(3) . .
C204 C205 Mo2 71.73(17) . .
C201 C205 Mo2 72.2(2) . .
C210 C205 Mo2 129.2(2) . .
C201 C206 H20A 109.5 . .
C201 C206 H20B 109.5 . .
H20A C206 H20B 109.5 . .
C201 C206 H20C 109.5 . .
H20A C206 H20C 109.5 . .
H20B C206 H20C 109.5 . .
C202 C207 H20D 109.5 . .
C202 C207 H20E 109.5 . .
H20D C207 H20E 109.5 . .
C202 C207 H20F 109.5 . .
H20D C207 H20F 109.5 . .
H20E C207 H20F 109.5 . .
C203 C208 H20G 109.5 . .
C203 C208 H20H 109.5 . .
H20G C208 H20H 109.5 . .
C203 C208 H20I 109.5 . .
H20G C208 H20I 109.5 . .
H20H C208 H20I 109.5 . .
C204 C209 H20J 109.5 . .
C204 C209 H20K 109.5 . .
H20J C209 H20K 109.5 . .
C204 C209 H20L 109.5 . .
H20J C209 H20L 109.5 . .
H20K C209 H20L 109.5 . .
C205 C210 H21A 109.5 . .
C205 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
C205 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
O1A C1A Mo2 172.6(6) . .
O2A C2A Mo2 176.1(5) . .
O1B C1B Mo2 176.5(7) . .
O2B C2B Mo2 177.3(5) . .
C4S Cl1S C3S 84.8(5) 2_557 2_557
C4S Cl1S C1S 65.1(5) 2_557 .
C3S Cl1S C1S 23.8(6) 2_557 .
C4S Cl1S C5S 8.6(5) 2_557 2_557
C3S Cl1S C5S 83.4(5) 2_557 2_557
C1S Cl1S C5S 62.0(3) . 2_557
C5S Cl2S C6S 82.1(5) 2_557 2_557
C5S Cl2S C2S 65.5(5) 2_557 .
C6S Cl2S C2S 21.1(6) 2_557 .
C2S C1S C3S 112.9(15) 2_557 2_557
C2S C1S C2S 91.9(7) 2_557 .
C3S C1S C2S 149.7(12) 2_557 .
C2S C1S C6S 30.1(7) 2_557 .
C3S C1S C6S 88.3(12) 2_557 .
C2S C1S C6S 120.0 . .
C2S C1S C1S 60.5(6) 2_557 2_557
C3S C1S C1S 162.7(16) 2_557 2_557
C2S C1S C1S 31.4(3) . 2_557
C6S C1S C1S 89.1(3) . 2_557
C2S C1S C4S 162.6(14) 2_557 2_557
C3S C1S C4S 60.2(6) 2_557 2_557
C2S C1S C4S 91.0(8) . 2_557
C6S C1S C4S 148.5(8) . 2_557
C1S C1S C4S 120.8(10) 2_557 2_557
C2S C1S Cl1S 147.0(9) 2_557 .
C3S C1S Cl1S 34.1(9) 2_557 .
C2S C1S Cl1S 119.7(4) . .
C6S C1S Cl1S 120.3(4) . .
C1S C1S Cl1S 150.3(6) 2_557 .
C4S C1S Cl1S 29.5(4) 2_557 .
C6S C2S C1S 118.0(18) 2_557 2_557
C6S C2S C1S 147.7(13) 2_557 .
C1S C2S C1S 88.1(7) 2_557 .
C6S C2S C3S 90.2(13) 2_557 .
C1S C2S C3S 33.7(7) 2_557 .
C1S C2S C3S 120.0 . .
C6S C2S C5S 60.2(7) 2_557 2_557
C1S C2S C5S 162.6(15) 2_557 2_557
C1S C2S C5S 89.0(8) . 2_557
C3S C2S C5S 150.5(8) . 2_557
C6S C2S C2S 162.3(15) 2_557 2_557
C1S C2S C2S 57.7(7) 2_557 2_557
C1S C2S C2S 30.4(4) . 2_557
C3S C2S C2S 90.1(4) . 2_557
C5S C2S C2S 117.9(8) 2_557 2_557
C6S C2S Cl2S 31.3(10) 2_557 .
C1S C2S Cl2S 149.2(10) 2_557 .
C1S C2S Cl2S 121.5(4) . .
C3S C2S Cl2S 118.5(4) . .
C5S C2S Cl2S 33.3(4) 2_557 .
C2S C2S Cl2S 151.2(5) 2_557 .
C1S C3S Cl1S 122.1(9) 2_557 2_557
C1S C3S C4S 88.3(6) 2_557 .
Cl1S C3S C4S 38.6(4) 2_557 .
C1S C3S C2S 33.5(7) 2_557 .
Cl1S C3S C2S 155.5(5) 2_557 .
C4S C3S C2S 120.0 . .
C1S C3S C6S 60.2(6) 2_557 2_557
Cl1S C3S C6S 163.0(8) 2_557 2_557
C4S C3S C6S 148.5(5) . 2_557
C2S C3S C6S 29.5(5) . 2_557
C1S C3S H3S 149.7 2_557 .
Cl1S C3S H3S 82.6 2_557 .
C4S C3S H3S 120.0 . .
C2S C3S H3S 120.0 . .
C6S C3S H3S 91.0 2_557 .
Cl1S C4S C3S 56.6(6) 2_557 .
Cl1S C4S C5S 166.1(6) 2_557 .
C3S C4S C5S 120.0 . .
Cl1S C4S C1S 85.4(5) 2_557 2_557
C3S C4S C1S 31.5(4) . 2_557
C5S C4S C1S 89.0(4) . 2_557
Cl1S C4S H4S 65.1 2_557 .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C1S C4S H4S 150.5 2_557 .
Cl2S C5S C6S 54.3(5) 2_557 .
Cl2S C5S C4S 165.3(5) 2_557 .
C6S C5S C4S 120.0 . .
Cl2S C5S C2S 81.2(6) 2_557 2_557
C6S C5S C2S 29.5(4) . 2_557
C4S C5S C2S 91.0(4) . 2_557
Cl2S C5S Cl1S 160.0(6) 2_557 2_557
C6S C5S Cl1S 118.2(2) . 2_557
C4S C5S Cl1S 5.4(2) . 2_557
C2S C5S Cl1S 88.8(4) 2_557 2_557
Cl2S C5S H5S 67.4 2_557 .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C2S C5S H5S 148.5 2_557 .
Cl1S C5S H5S 121.5 2_557 .
C2S C6S Cl2S 127.6(11) 2_557 2_557
C2S C6S C5S 90.2(8) 2_557 .
Cl2S C6S C5S 43.5(5) 2_557 .
C2S C6S C1S 31.9(8) 2_557 .
Cl2S C6S C1S 159.3(5) 2_557 .
C5S C6S C1S 120.0 . .
C2S C6S C3S 60.2(9) 2_557 2_557
Cl2S C6S C3S 158.5(7) 2_557 2_557
C5S C6S C3S 150.5(5) . 2_557
C1S C6S C3S 31.5(5) . 2_557
C2S C6S H6S 147.7 2_557 .
Cl2S C6S H6S 77.8 2_557 .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C3S C6S H6S 89.0 2_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N101 2.205(2) .
Sn1 N102 2.213(3) .
Sn1 N104 2.215(3) .
Sn1 N103 2.226(3) .
Sn1 Mo2 2.7592(3) .
N101 C101 1.391(4) .
N101 C104 1.393(4) .
N102 C108 1.394(4) .
N102 C105 1.395(4) .
N103 C109 1.393(4) .
N103 C112 1.395(4) .
N107 C113 1.340(4) .
N107 C112 1.342(4) .
N104 C113 1.387(4) .
N104 C116 1.393(4) .
N108 C116 1.337(4) .
N108 C101 1.337(4) .
N105 C104 1.332(4) .
N105 C105 1.342(4) .
N106 C109 1.337(4) .
N106 C108 1.343(4) .
C101 C102 1.468(4) .
C102 C103 1.407(4) .
C102 C117 1.409(4) .
C103 C120 1.404(4) .
C103 C104 1.472(4) .
C105 C106 1.463(4) .
C106 C121 1.407(4) .
C106 C107 1.408(4) .
C107 C124 1.406(4) .
C107 C108 1.461(4) .
C109 C110 1.467(4) .
C110 C125 1.411(4) .
C110 C111 1.414(5) .
C111 C128 1.405(4) .
C111 C112 1.468(4) .
C113 C114 1.466(4) .
C114 C129 1.408(4) .
C114 C115 1.412(4) .
C115 C132 1.404(4) .
C115 C116 1.465(4) .
C117 C118 1.401(5) .
C117 H117 0.9500 .
C118 C119 1.417(5) .
C118 H118 0.9500 .
C119 C120 1.404(5) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 C122 1.401(5) .
C121 H121 0.9500 .
C122 C123 1.411(5) .
C122 H122 0.9500 .
C123 C124 1.401(5) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C125 C126 1.399(5) .
C125 H125 0.9500 .
C126 C127 1.414(5) .
C126 H126 0.9500 .
C127 C128 1.402(5) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C129 C130 1.410(5) .
C129 H129 0.9500 .
C130 C131 1.409(5) .
C130 H130 0.9500 .
C131 C132 1.401(5) .
C131 H131 0.9500 .
C132 H132 0.9500 .
Mo2 C2A 1.93999(11) .
Mo2 C2B 1.94000(12) .
Mo2 C1A 1.94005(11) .
Mo2 C1B 1.94007(11) .
Mo2 C204 2.355(3) .
Mo2 C201 2.367(3) .
Mo2 C203 2.370(3) .
Mo2 C205 2.371(3) .
Mo2 C202 2.378(3) .
Mo2 Br1A 2.6941(11) .
Mo2 Br1B 2.6962(8) .
C201 C202 1.431(5) .
C201 C205 1.438(5) .
C201 C206 1.518(5) .
C202 C203 1.431(4) .
C202 C207 1.520(5) .
C203 C204 1.455(4) .
C203 C208 1.512(4) .
C204 C205 1.435(4) .
C204 C209 1.512(4) .
C205 C210 1.514(5) .
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 .
C1A O1A 1.16004(12) .
C2A O2A 1.16002(11) .
C1B O1B 1.16004(11) .
C2B O2B 1.16002(11) .
Cl1S C4S 0.870(12) 2_557
Cl1S C3S 1.166(8) 2_557
Cl1S C1S 1.759(6) .
Cl1S C5S 2.244(12) 2_557
Cl2S C5S 0.967(12) 2_557
Cl2S C6S 1.140(8) 2_557
Cl2S C2S 1.739(6) .
C1S C2S 0.832(11) 2_557
C1S C3S 0.837(11) 2_557
C1S C2S 1.3899 .
C1S C6S 1.3901 .
C1S C1S 1.596(10) 2_557
C1S C4S 1.601(10) 2_557
C2S C6S 0.790(10) 2_557
C2S C1S 0.832(9) 2_557
C2S C3S 1.3901 .
C2S C5S 1.601(11) 2_557
C2S C2S 1.643(10) 2_557
C3S C1S 0.837(10) 2_557
C3S Cl1S 1.166(8) 2_557
C3S C4S 1.3899 .
C3S C6S 1.601(15) 2_557
C3S H3S 0.9500 .
C4S Cl1S 0.870(8) 2_557
C4S C5S 1.3900 .
C4S C1S 1.601(9) 2_557
C4S H4S 0.9500 .
C5S Cl2S 0.967(9) 2_557
C5S C6S 1.3899 .
C5S C2S 1.601(11) 2_557
C5S Cl1S 2.244(8) 2_557
C5S H5S 0.9500 .
C6S C2S 0.790(10) 2_557
C6S Cl2S 1.140(8) 2_557
C6S C3S 1.601(14) 2_557
C6S H6S 0.9502 .
