#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314895.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_4314895
loop_
_publ_author_name
'Aurélie Guenet'
'Ernest Graf'
'Nathalie Kyritsakas'
'Mir Wais Hosseini'
_publ_contact_author
; Prof Mir Wais Hosseini
  Laboratoire de Chimie de Coordination Organique, 
  UMR CNRS 7140, Université de Strasbourg,
  F-67000 Strasbourg, France 
;
_publ_contact_author_email       hosseini@unistra.fr
_publ_contact_author_fax         '33 3 68 85 13 23'
_publ_contact_author_phone       '33 3 68 85 13 25'
_publ_section_title
;
 Design and Synthesis of Sn-Porphyrin Based Molecular Gates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1872
_journal_page_last               1883
_journal_paper_doi               10.1021/ic902265e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C68 H60 N4 O9 Sn), C7 H7'
_chemical_formula_sum            'C143 H127 N8 O18 Sn2'
_chemical_formula_weight         2482.91
_chemical_name_systematic
;
  ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.82(3)
_cell_angle_beta                 69.99(3)
_cell_angle_gamma                75.08(3)
_cell_formula_units_Z            1
_cell_length_a                   13.054(3)
_cell_length_b                   15.356(3)
_cell_length_c                   17.510(4)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3001.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37566
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needdle
_exptl_crystal_F_000             1285
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13392
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                10040
_reflns_number_total             13392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902265e_si_010_7.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314895
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.600525(19) 0.827148(17) 0.270009(16) 0.02470(10) Uani 1 1 d . . .
N1 N 0.6734(3) 0.6826(2) 0.2938(2) 0.0281(7) Uani 1 1 d . . .
N2 N 0.4480(2) 0.7876(2) 0.2888(2) 0.0268(7) Uani 1 1 d . . .
N3 N 0.5260(3) 0.9720(2) 0.2476(2) 0.0272(7) Uani 1 1 d . . .
N4 N 0.7532(2) 0.8674(2) 0.2481(2) 0.0267(7) Uani 1 1 d . . .
C1 C 0.7849(3) 0.6487(3) 0.2882(3) 0.0299(8) Uani 1 1 d . . .
C2 C 0.7998(3) 0.5457(3) 0.3083(3) 0.0347(9) Uani 1 1 d . . .
H2 H 0.8672 0.5036 0.3092 0.042 Uiso 1 1 calc R . .
C3 C 0.6989(3) 0.5205(3) 0.3258(3) 0.0355(9) Uani 1 1 d . . .
H3 H 0.6839 0.4574 0.3420 0.043 Uiso 1 1 calc R . .
C4 C 0.6192(3) 0.6061(3) 0.3154(2) 0.0292(8) Uani 1 1 d . . .
C5 C 0.5064(3) 0.6116(3) 0.3231(2) 0.0282(8) Uani 1 1 d . . .
C6 C 0.4287(3) 0.6952(3) 0.3091(2) 0.0288(8) Uani 1 1 d . . .
C7 C 0.3147(3) 0.7004(3) 0.3129(3) 0.0338(9) Uani 1 1 d . . .
H7 H 0.2789 0.6479 0.3250 0.041 Uiso 1 1 calc R . .
C8 C 0.2675(3) 0.7948(3) 0.2958(3) 0.0346(9) Uani 1 1 d . . .
H8 H 0.1936 0.8193 0.2934 0.042 Uiso 1 1 calc R . .
C9 C 0.3511(3) 0.8499(3) 0.2822(2) 0.0284(8) Uani 1 1 d . . .
C10 C 0.3354(3) 0.9503(3) 0.2658(2) 0.0281(8) Uani 1 1 d . . .
C11 C 0.4159(3) 1.0053(3) 0.2515(2) 0.0284(8) Uani 1 1 d . . .
C12 C 0.3986(3) 1.1062(3) 0.2384(3) 0.0339(9) Uani 1 1 d . . .
H12 H 0.3303 1.1473 0.2385 0.041 Uiso 1 1 calc R . .
C13 C 0.4965(3) 1.1326(3) 0.2257(3) 0.0346(9) Uani 1 1 d . . .
H13 H 0.5090 1.1953 0.2147 0.042 Uiso 1 1 calc R . .
C14 C 0.5786(3) 1.0478(3) 0.2320(2) 0.0281(8) Uani 1 1 d . . .
C15 C 0.6921(3) 1.0434(3) 0.2192(2) 0.0282(8) Uani 1 1 d . . .
C16 C 0.7728(3) 0.9599(3) 0.2262(2) 0.0268(8) Uani 1 1 d . . .
C17 C 0.8896(3) 0.9571(3) 0.2115(2) 0.0291(8) Uani 1 1 d . . .
H17 H 0.9261 1.0104 0.1954 0.035 Uiso 1 1 calc R . .
C18 C 0.9377(3) 0.8639(3) 0.2251(3) 0.0314(9) Uani 1 1 d . . .
H18 H 1.0137 0.8409 0.2206 0.038 Uiso 1 1 calc R . .
C19 C 0.8525(3) 0.8060(3) 0.2477(2) 0.0270(8) Uani 1 1 d . . .
C20 C 0.8676(3) 0.7057(3) 0.2657(3) 0.0299(8) Uani 1 1 d . . .
C21 C 0.4627(3) 0.5181(3) 0.3479(3) 0.0315(9) Uani 1 1 d . . .
C22 C 0.4938(4) 0.4686(3) 0.2900(3) 0.0436(11) Uani 1 1 d . . .
H22 H 0.5442 0.4916 0.2349 0.052 Uiso 1 1 calc R . .
C23 C 0.4497(4) 0.3839(3) 0.3141(4) 0.0517(12) Uani 1 1 d . . .
H23 H 0.4702 0.3502 0.2746 0.062 Uiso 1 1 calc R . .
C24 C 0.3779(4) 0.3493(3) 0.3935(4) 0.0525(13) Uani 1 1 d . . .
H24 H 0.3486 0.2923 0.4084 0.063 Uiso 1 1 calc R . .
C25 C 0.3474(4) 0.3981(3) 0.4528(3) 0.0494(12) Uani 1 1 d . . .
H25 H 0.2984 0.3739 0.5082 0.059 Uiso 1 1 calc R . .
C26 C 0.3894(4) 0.4821(3) 0.4299(3) 0.0399(10) Uani 1 1 d . . .
H26 H 0.3686 0.5154 0.4697 0.048 Uiso 1 1 calc R . .
C27 C 0.2196(3) 1.0017(3) 0.2679(3) 0.0303(8) Uani 1 1 d . . .
C28 C 0.1928(4) 1.0653(3) 0.1935(3) 0.0374(9) Uani 1 1 d . . .
H28 H 0.2477 1.0775 0.1398 0.045 Uiso 1 1 calc R . .
C29 C 0.0835(4) 1.1124(3) 0.1972(3) 0.0455(11) Uani 1 1 d . . .
H29 H 0.0650 1.1572 0.1464 0.055 Uiso 1 1 calc R . .
C30 C 0.0030(4) 1.0924(4) 0.2764(3) 0.0458(12) Uani 1 1 d . . .
H30 H -0.0705 1.1235 0.2790 0.055 Uiso 1 1 calc R . .
C31 C 0.0292(4) 1.0271(4) 0.3517(3) 0.0467(12) Uani 1 1 d . . .
H31 H -0.0262 1.0136 0.4052 0.056 Uiso 1 1 calc R . .
C32 C 0.1371(3) 0.9821(3) 0.3478(3) 0.0371(9) Uani 1 1 d . . .
H32 H 0.1555 0.9380 0.3988 0.045 Uiso 1 1 calc R . .
C33 C 0.7321(3) 1.1383(3) 0.1943(3) 0.0301(8) Uani 1 1 d . . .
C34 C 0.7041(3) 1.1855(3) 0.2539(3) 0.0354(9) Uani 1 1 d . . .
H34 H 0.6625 1.1570 0.3114 0.042 Uiso 1 1 calc R . .
C35 C 0.7370(4) 1.2754(3) 0.2293(3) 0.0460(11) Uani 1 1 d . . .
H35 H 0.7170 1.3075 0.2700 0.055 Uiso 1 1 calc R . .
C36 C 0.7983(5) 1.3165(3) 0.1463(4) 0.0598(15) Uani 1 1 d . . .
H36 H 0.8200 1.3772 0.1299 0.072 Uiso 1 1 calc R . .
C37 C 0.8291(5) 1.2697(3) 0.0853(3) 0.0603(15) Uani 1 1 d . . .
H37 H 0.8721 1.2981 0.0283 0.072 Uiso 1 1 calc R . .
C38 C 0.7950(4) 1.1798(3) 0.1103(3) 0.0449(11) Uani 1 1 d . . .
H38 H 0.8151 1.1475 0.0698 0.054 Uiso 1 1 calc R . .
C39 C 0.9855(3) 0.6562(3) 0.2558(3) 0.0351(9) Uani 1 1 d . . .
C40 C 1.0635(4) 0.6834(4) 0.1749(4) 0.0495(12) Uani 1 1 d . . .
H40 H 1.0417 0.7320 0.1270 0.059 Uiso 1 1 calc R . .
C41 C 1.1744(4) 0.6386(5) 0.1650(5) 0.0677(17) Uani 1 1 d . . .
H41 H 1.2270 0.6576 0.1105 0.081 Uiso 1 1 calc R . .
C42 C 1.2060(4) 0.5675(4) 0.2340(5) 0.0703(19) Uani 1 1 d . . .
H42 H 1.2801 0.5368 0.2271 0.084 Uiso 1 1 calc R . .
C43 C 1.1282(5) 0.5402(4) 0.3152(5) 0.0657(18) Uani 1 1 d . . .
H43 H 1.1503 0.4914 0.3628 0.079 Uiso 1 1 calc R . .
C44 C 1.0182(4) 0.5847(3) 0.3261(4) 0.0488(12) Uani 1 1 d . . .
H44 H 0.9663 0.5662 0.3810 0.059 Uiso 1 1 calc R . .
O1 O 0.5689(2) 0.8091(2) 0.39960(17) 0.0327(6) Uani 1 1 d . . .
C45 C 0.4633(3) 0.8140(3) 0.4511(2) 0.0299(8) Uani 1 1 d . . .
C46 C 0.4109(3) 0.9003(3) 0.4671(2) 0.0308(8) Uani 1 1 d . . .
H46 H 0.4500 0.9533 0.4445 0.037 Uiso 1 1 calc R . .
C47 C 0.3002(3) 0.9073(3) 0.5170(2) 0.0304(8) Uani 1 1 d . . .
C48 C 0.2419(3) 0.8301(3) 0.5497(3) 0.0329(9) Uani 1 1 d . . .
H48 H 0.1667 0.8359 0.5815 0.039 Uiso 1 1 calc R . .
C49 C 0.2942(3) 0.7446(3) 0.5355(3) 0.0337(9) Uani 1 1 d . . .
H49 H 0.2545 0.6919 0.5585 0.040 Uiso 1 1 calc R . .
C50 C 0.4052(3) 0.7352(3) 0.4876(3) 0.0331(9) Uani 1 1 d . . .
H50 H 0.4407 0.6758 0.4798 0.040 Uiso 1 1 calc R . .
O2 O 0.2423(2) 0.9879(2) 0.53663(19) 0.0395(7) Uani 1 1 d . . .
C51 C 0.3010(4) 1.0669(3) 0.5126(3) 0.0396(10) Uani 1 1 d . . .
H51A H 0.3279 1.0942 0.4490 0.047 Uiso 1 1 calc R . .
H51B H 0.3651 1.0448 0.5369 0.047 Uiso 1 1 calc R . .
C52 C 0.2213(4) 1.1408(3) 0.5484(3) 0.0400(10) Uani 1 1 d . . .
H52A H 0.1834 1.1096 0.6097 0.048 Uiso 1 1 calc R . .
H52B H 0.2619 1.1888 0.5454 0.048 Uiso 1 1 calc R . .
O3 O 0.1411(3) 1.1876(2) 0.4997(2) 0.0512(8) Uani 1 1 d . . .
C53 C 0.0620(4) 1.2577(4) 0.5311(3) 0.0512(12) Uani 1 1 d . . .
H53A H 0.0974 1.3140 0.5169 0.061 Uiso 1 1 calc R . .
H53B H 0.0343 1.2308 0.5947 0.061 Uiso 1 1 calc R A 4
C54 C -0.0318(5) 1.2882(5) 0.4919(4) 0.0690(16) Uani 1 1 d . . .
H54A H -0.0619 1.2301 0.5028 0.083 Uiso 1 1 calc R . .
H54B H -0.0903 1.3278 0.5226 0.083 Uiso 1 1 calc R . .
O4 O -0.0098(3) 1.3400(3) 0.4027(2) 0.0678(11) Uani 1 1 d . . .
C55 C 0.0520(6) 1.2836(5) 0.3480(3) 0.095 Uani 1 1 d D . .
C56 C 0.0163(10) 1.3244(7) 0.2641(5) 0.095 Uani 0.627(5) 1 d PD . .
O5 O 0.0559(6) 1.4148(5) 0.2099(4) 0.095 Uani 0.627(5) 1 d PD . .
C57 C -0.0007(8) 1.4671(6) 0.1393(4) 0.095 Uani 0.627(5) 1 d PD . .
C58 C 0.0287(7) 1.4066(7) 0.0813(5) 0.095 Uani 0.627(5) 1 d PD . .
C56A C 0.1018(13) 1.3191(10) 0.2550(6) 0.095 Uani 0.373(5) 1 d PD . .
O5A O 0.0131(9) 1.4066(9) 0.2243(6) 0.095 Uani 0.373(5) 1 d PD . .
C57A C 0.0961(14) 1.4618(8) 0.1417(6) 0.095 Uani 0.373(5) 1 d PD . .
C58A C 0.1550(13) 1.3708(10) 0.1104(5) 0.095 Uani 0.373(5) 1 d PD . .
O6 O 0.1396(4) 1.4147(3) 0.0253(3) 0.095 Uani 1 1 d D . .
C59 C 0.1758(6) 1.3668(5) -0.0337(4) 0.095 Uani 1 1 d D . .
H59A H 0.1301 1.3965 -0.0750 0.114 Uiso 1 1 calc R . .
H59B H 0.1605 1.3001 -0.0021 0.114 Uiso 1 1 calc R . .
C60 C 0.2865(6) 1.3635(5) -0.0818(4) 0.095 Uani 1 1 d . . .
H60A H 0.2975 1.3401 -0.1297 0.114 Uiso 1 1 calc R . .
H60B H 0.3083 1.4283 -0.1068 0.114 Uiso 1 1 calc R . .
O7 O 0.3501(5) 1.3019(4) -0.0269(3) 0.1080(19) Uani 1 1 d . . .
C61 C 0.4645(7) 1.2890(5) -0.0684(5) 0.099(3) Uani 1 1 d . . .
H61A H 0.5015 1.3360 -0.0655 0.119 Uiso 1 1 calc R . .
H61B H 0.4766 1.2977 -0.1298 0.119 Uiso 1 1 calc R . .
C62 C 0.5096(6) 1.1878(4) -0.0206(4) 0.0689(17) Uani 1 1 d . . .
H62A H 0.4951 1.1791 0.0410 0.083 Uiso 1 1 calc R . .
H62B H 0.4729 1.1412 -0.0245 0.083 Uiso 1 1 calc R . .
O8 O 0.6271(4) 1.1713(3) -0.0591(3) 0.0772(13) Uani 1 1 d . . .
C63 C 0.6829(5) 1.0802(4) -0.0218(3) 0.0535(13) Uani 1 1 d . . .
C64 C 0.6308(4) 1.0039(3) 0.0410(3) 0.0410(10) Uani 1 1 d . . .
H64 H 0.5527 1.0116 0.0602 0.049 Uiso 1 1 calc R . .
C65 C 0.6914(4) 0.9158(3) 0.0767(2) 0.0348(9) Uani 1 1 d . . .
C66 C 0.8068(4) 0.9033(4) 0.0447(3) 0.0513(13) Uani 1 1 d . . .
H66 H 0.8494 0.8434 0.0659 0.062 Uiso 1 1 calc R . .
C67 C 0.8584(5) 0.9827(5) -0.0203(3) 0.0629(17) Uani 1 1 d . . .
H67 H 0.9364 0.9760 -0.0412 0.076 Uiso 1 1 calc R . .
C68 C 0.7959(6) 1.0698(4) -0.0535(3) 0.0637(17) Uani 1 1 d . . .
H68 H 0.8309 1.1217 -0.0977 0.076 Uiso 1 1 calc R . .
O9 O 0.6369(2) 0.8438(2) 0.14069(17) 0.0335(6) Uani 1 1 d . . .
C69 C 0.5738(7) 0.5632(5) 0.9320(4) 0.083(2) Uani 1 1 d . . .
C70 C 0.6087(7) 0.4825(6) 0.9941(4) 0.087(2) Uani 1 1 d . . .
H70 H 0.6850 0.4687 0.9908 0.105 Uiso 1 1 calc R . .
C71 C 0.4584(7) 0.5784(6) 0.9404(5) 0.092(2) Uani 1 1 d . . .
H71 H 0.4281 0.6318 0.8997 0.110 Uiso 1 1 calc R . .
C72 C 0.6589(10) 0.6278(7) 0.8620(7) 0.064(3) Uani 0.50 1 d P . .
H72A H 0.6890 0.6565 0.8892 0.096 Uiso 0.50 1 calc PR . .
H72B H 0.6228 0.6785 0.8203 0.096 Uiso 0.50 1 calc PR . .
H72C H 0.7186 0.5892 0.8321 0.096 Uiso 0.50 1 calc PR . .
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'
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'
H H 0.0000 0.0000 '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
O9 Sn1 O1 178.32(10) . . ?
O9 Sn1 N4 90.21(12) . . ?
O1 Sn1 N4 88.39(11) . . ?
O9 Sn1 N1 88.93(12) . . ?
O1 Sn1 N1 90.15(12) . . ?
N4 Sn1 N1 90.37(12) . . ?
O9 Sn1 N2 88.45(12) . . ?
O1 Sn1 N2 92.95(12) . . ?
N4 Sn1 N2 178.65(11) . . ?
N1 Sn1 N2 89.79(12) . . ?
O9 Sn1 N3 91.66(12) . . ?
O1 Sn1 N3 89.26(12) . . ?
N4 Sn1 N3 89.99(12) . . ?
N1 Sn1 N3 179.30(12) . . ?
N2 Sn1 N3 89.86(12) . . ?
C4 N1 C1 108.7(3) . . ?
C4 N1 Sn1 125.8(3) . . ?
C1 N1 Sn1 125.6(3) . . ?
C9 N2 C6 109.0(3) . . ?
C9 N2 Sn1 125.4(2) . . ?
C6 N2 Sn1 125.6(2) . . ?
C11 N3 C14 108.9(3) . . ?
C11 N3 Sn1 125.6(2) . . ?
C14 N3 Sn1 125.4(3) . . ?
C16 N4 C19 108.8(3) . . ?
C16 N4 Sn1 125.7(2) . . ?
C19 N4 Sn1 125.3(2) . . ?
N1 C1 C20 125.6(3) . . ?
N1 C1 C2 107.5(3) . . ?
C20 C1 C2 126.9(4) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C5 125.9(3) . . ?
N1 C4 C3 107.9(3) . . ?
C5 C4 C3 126.2(4) . . ?
C6 C5 C4 126.9(3) . . ?
C6 C5 C21 115.5(3) . . ?
C4 C5 C21 117.6(3) . . ?
N2 C6 C5 126.0(3) . . ?
N2 C6 C7 107.6(3) . . ?
C5 C6 C7 126.3(4) . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 126.3(3) . . ?
N2 C9 C8 108.0(3) . . ?
C10 C9 C8 125.8(3) . . ?
C11 C10 C9 126.6(3) . . ?
C11 C10 C27 117.0(3) . . ?
C9 C10 C27 116.3(3) . . ?
N3 C11 C10 126.0(3) . . ?
N3 C11 C12 107.6(3) . . ?
C10 C11 C12 126.4(3) . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 125.8(3) . . ?
N3 C14 C13 107.4(3) . . ?
C15 C14 C13 126.6(3) . . ?
C14 C15 C16 126.7(3) . . ?
C14 C15 C33 116.1(3) . . ?
C16 C15 C33 117.2(3) . . ?
N4 C16 C15 126.0(3) . . ?
N4 C16 C17 108.1(3) . . ?
C15 C16 C17 125.9(3) . . ?
C18 C17 C16 107.5(3) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
N4 C19 C20 126.3(3) . . ?
N4 C19 C18 107.2(3) . . ?
C20 C19 C18 126.5(3) . . ?
C1 C20 C19 126.8(3) . . ?
C1 C20 C39 117.3(3) . . ?
C19 C20 C39 115.8(3) . . ?
C22 C21 C26 119.7(4) . . ?
C22 C21 C5 120.6(4) . . ?
C26 C21 C5 119.8(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 120.0(4) . . ?
C28 C27 C10 121.1(4) . . ?
C32 C27 C10 118.9(4) . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C27 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 119.5(4) . . ?
C34 C33 C15 120.8(4) . . ?
C38 C33 C15 119.7(4) . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 119.0(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 120.3(4) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C44 C39 C40 119.6(4) . . ?
C44 C39 C20 120.9(4) . . ?
C40 C39 C20 119.5(4) . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C39 C44 C43 119.8(5) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C45 O1 Sn1 120.8(2) . . ?
O1 C45 C50 121.3(4) . . ?
O1 C45 C46 119.4(4) . . ?
C50 C45 C46 119.3(4) . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O2 C47 C48 115.5(3) . . ?
O2 C47 C46 124.1(3) . . ?
C48 C47 C46 120.4(4) . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.8(4) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C47 O2 C51 118.3(3) . . ?
O2 C51 C52 107.1(3) . . ?
O2 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O2 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O3 C52 C51 110.2(4) . . ?
O3 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
O3 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C53 O3 C52 113.0(3) . . ?
O3 C53 C54 110.7(5) . . ?
O3 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
O4 C54 C53 117.2(5) . . ?
O4 C54 H54A 108.0 . . ?
C53 C54 H54A 108.0 . . ?
O4 C54 H54B 108.0 . . ?
C53 C54 H54B 108.0 . . ?
H54A C54 H54B 107.2 . . ?
C54 O4 C55 114.6(4) . . ?
C56 O5 C57 111.5(7) . . ?
O5 C57 C58 107.9(6) . . ?
C57A O5A C56A 94.9(7) . . ?
O5A C57A C58A 95.7(7) . . ?
O6 C59 C60 118.6(8) . . ?
O6 C59 H59A 107.7 . . ?
C60 C59 H59A 107.7 . . ?
O6 C59 H59B 107.7 . . ?
C60 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
O7 C60 C59 108.1(5) . . ?
O7 C60 H60A 110.1 . . ?
C59 C60 H60A 110.1 . . ?
O7 C60 H60B 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C60 O7 C61 114.1(5) . . ?
O7 C61 C62 106.5(6) . . ?
O7 C61 H61A 110.4 . . ?
C62 C61 H61A 110.4 . . ?
O7 C61 H61B 110.4 . . ?
C62 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
O8 C62 C61 108.9(6) . . ?
O8 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
O8 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C63 O8 C62 116.5(4) . . ?
C68 C63 C64 120.6(5) . . ?
C68 C63 O8 115.3(5) . . ?
C64 C63 O8 124.1(5) . . ?
C63 C64 C65 121.2(5) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
O9 C65 C64 119.3(4) . . ?
O9 C65 C66 121.6(4) . . ?
C64 C65 C66 119.1(4) . . ?
C65 C66 C67 118.5(5) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C68 C67 C66 120.9(5) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C63 C68 C67 119.6(5) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C65 O9 Sn1 122.2(2) . . ?
C70 C69 C71 114.4(7) . . ?
C70 C69 C72 119.4(8) . . ?
C71 C69 C72 126.2(8) . . ?
C71 C70 C69 124.7(8) 2_667 . ?
C71 C70 H70 117.6 2_667 . ?
C69 C70 H70 117.6 . . ?
C70 C71 C69 120.9(7) 2_667 . ?
C70 C71 H71 119.6 2_667 . ?
C69 C71 H71 119.6 . . ?
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 O9 2.071(3) . ?
Sn1 O1 2.078(3) . ?
Sn1 N4 2.104(3) . ?
Sn1 N1 2.112(3) . ?
Sn1 N2 2.112(3) . ?
Sn1 N3 2.123(3) . ?
N1 C4 1.385(5) . ?
N1 C1 1.398(5) . ?
N2 C9 1.385(5) . ?
N2 C6 1.389(5) . ?
N3 C11 1.383(5) . ?
N3 C14 1.391(5) . ?
N4 C16 1.386(5) . ?
N4 C19 1.393(5) . ?
C1 C20 1.418(5) . ?
C1 C2 1.453(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.441(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.416(5) . ?
C5 C6 1.410(5) . ?
C5 C21 1.528(5) . ?
C6 C7 1.449(5) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.450(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(5) . ?
C10 C11 1.411(5) . ?
C10 C27 1.511(5) . ?
C11 C12 1.441(5) . ?
C12 C13 1.360(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.451(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(5) . ?
C15 C16 1.428(5) . ?
C15 C33 1.524(5) . ?
C16 C17 1.449(5) . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.454(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(5) . ?
C20 C39 1.514(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.411(6) . ?
C22 C23 1.411(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 C32 1.418(6) . ?
C28 C29 1.416(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.394(6) . ?
C33 C38 1.396(6) . ?
C34 C35 1.409(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.400(6) . ?
C39 C40 1.408(7) . ?
C40 C41 1.418(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
O1 C45 1.367(4) . ?
C45 C50 1.408(6) . ?
C45 C46 1.413(6) . ?
C46 C47 1.412(5) . ?
C46 H46 0.9500 . ?
C47 O2 1.377(5) . ?
C47 C48 1.395(5) . ?
C48 C49 1.389(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O2 C51 1.446(5) . ?
C51 C52 1.507(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O3 1.442(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O3 C53 1.426(6) . ?
C53 C54 1.489(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O4 1.409(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O4 C55 1.443(8) . ?
C56 O5 1.446(8) . ?
O5 C57 1.502(8) . ?
C57 C58 1.528(8) . ?
C56A O5A 1.577(9) . ?
O5A C57A 1.556(9) . ?
C57A C58A 1.615(9) . ?
O6 C59 1.384(7) . ?
C59 C60 1.401(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O7 1.391(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O7 C61 1.419(9) . ?
C61 C62 1.518(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O8 1.448(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8 C63 1.413(7) . ?
C63 C68 1.377(8) . ?
C63 C64 1.389(6) . ?
C64 C65 1.403(6) . ?
C64 H64 0.9500 . ?
C65 O9 1.367(5) . ?
C65 C66 1.406(6) . ?
C66 C67 1.429(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.383(9) . ?
C69 C71 1.428(10) . ?
C69 C72 1.548(13) . ?
C70 C71 1.359(10) 2_667 ?
C70 H70 0.9500 . ?
C71 C70 1.359(10) 2_667 ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
