#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:40:28 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247028.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_7247028
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_sum            'C95 H53 Cl8 Mo N16 O2 Sn2'
_chemical_formula_weight         2067.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.441(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4500(10)
_cell_length_b                   27.473(3)
_cell_length_c                   18.743(2)
_cell_measurement_reflns_used    7100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     8202.9(14)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25475
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        31.767
_diffrn_reflns_theta_max         31.767
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         12749
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.2431
_refine_ls_R_factor_gt           0.1281
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1200P)²+64.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3251
_refine_ls_wR_factor_ref         0.3704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5354
_reflns_number_total             12338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00564j2.cif
_cod_data_source_block           SnPc2-MoCO2
_cod_depositor_comments
'Adding full bibliography for 7247026--7247038.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247028
_shelx_shelxl_version_number     2014/7
_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   0.968
_shelx_estimated_absorpt_t_max   0.989
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'
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 . . .
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'
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) . . ?
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) . ?
