#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320342.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_4320342
loop_
_publ_author_name
'Jack Silver'
'Christopher S. Frampton'
'George R. Fern'
'Dominic A. Davies'
'John R. Miller'
'Jose L. Sosa-Sanchez'
_publ_contact_author
;
Dr Christopher S. Frampton
Department of Chemistry
Roche Discovery Welwyn
Welwyn Garden City
Hertfordshire
AL7 3AY
U.K.
;
_publ_contact_author_email       christopher.frampton@roche.com
_publ_contact_author_fax         44(1707)366907
_publ_contact_author_phone       44(1707)366272
_publ_section_title
;
 Novel Seven Coordination Geometry of Sn(IV): Crystal Structures of
 Phthalocyaninato Bis(undecylcarboxylato)Sn(IV), Its Si(IV) Analogue, and
 Phthalocyaninato Bis(chloro)silicon(IV). The Electrochemistry of the
 Si(IV) Analogue and Related Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5434
_journal_page_last               5439
_journal_paper_doi               10.1021/ic001120a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C56 H62 N8 O4 Sn'
_chemical_formula_sum            'C56 H62 N8 O4 Sn'
_chemical_formula_weight         1029.83
_chemical_name_systematic
;
Phthalocyaninato bis(undecylcarboxylato)Tin(IV) 
;
_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                98.15(3)
_cell_angle_beta                 103.26(3)
_cell_angle_gamma                100.93(3)
_cell_formula_units_Z            2
_cell_length_a                   13.206(5)
_cell_length_b                   15.539(4)
_cell_length_c                   12.762(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      17.5
_cell_volume                     2455.3(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control, (1992)'
_computing_data_collection       'Rigaku/AFC Diffractometer Control, (1992)'
_computing_data_reduction        'teXsan, (1995)'
_computing_molecular_graphics    'SHELXTL-97, (1997)'
_computing_publication_material  'SHELXTL-97, (1997)'
_computing_structure_refinement  'SHELXTL-97, (1997)'
_computing_structure_solution    'SHELXTL-97, (1997)'
_diffrn_ambient_temperature      123(1)
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 Rotating Mo Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11180
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+3.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                9257
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001120a_3.cif
_cod_data_source_block           csf44psi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_cell_volume        2455.3(13)
_cod_database_code               4320342
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 0.697353(13) 0.639796(11) 0.213888(13) 0.02029(6) Uani 1 1 d . . .
O1 O 0.86982(17) 0.74984(14) 0.29866(16) 0.0340(4) Uani 1 1 d . . .
O2 O 0.76524(15) 0.68245(13) 0.38685(16) 0.0309(4) Uani 1 1 d . . .
O3 O 0.66054(16) 0.76512(13) 0.20630(16) 0.0299(4) Uani 1 1 d . A .
O4 O 0.54842(18) 0.70693(14) 0.29521(16) 0.0373(5) Uani 1 1 d . A .
N1 N 0.58055(17) 0.68258(15) -0.04515(17) 0.0240(4) Uani 1 1 d . . .
N2 N 0.54134(17) 0.59578(14) 0.09122(16) 0.0214(4) Uani 1 1 d . . .
N3 N 0.43505(17) 0.51487(14) 0.19456(17) 0.0224(4) Uani 1 1 d . . .
N4 N 0.62381(16) 0.52045(14) 0.26341(17) 0.0219(4) Uani 1 1 d . . .
N5 N 0.78203(17) 0.47620(15) 0.35801(17) 0.0245(4) Uani 1 1 d . . .
N6 N 0.82364(17) 0.56586(15) 0.22558(17) 0.0229(4) Uani 1 1 d . . .
N7 N 0.92532(18) 0.63590(15) 0.11114(18) 0.0260(4) Uani 1 1 d . . .
N8 N 0.74289(17) 0.65441(14) 0.06424(17) 0.0224(4) Uani 1 1 d . . .
C1 C 0.5155(2) 0.64041(17) 0.0056(2) 0.0232(5) Uani 1 1 d . . .
C2 C 0.4011(2) 0.63405(17) -0.0241(2) 0.0240(5) Uani 1 1 d . . .
C3 C 0.3365(2) 0.67133(19) -0.0992(2) 0.0295(6) Uani 1 1 d . . .
H3B H 0.3650 0.7054 -0.1463 0.035 Uiso 1 1 calc R . .
C4 C 0.2294(2) 0.6566(2) -0.1018(2) 0.0324(6) Uani 1 1 d . . .
H4A H 0.1837 0.6826 -0.1504 0.039 Uiso 1 1 calc R . .
C5 C 0.1861(2) 0.60397(19) -0.0344(2) 0.0312(6) Uani 1 1 d . . .
H5B H 0.1120 0.5951 -0.0384 0.037 Uiso 1 1 calc R . .
C6 C 0.2498(2) 0.56493(18) 0.0376(2) 0.0260(5) Uani 1 1 d . . .
H6A H 0.2205 0.5276 0.0813 0.031 Uiso 1 1 calc R . .
C7 C 0.3585(2) 0.58260(17) 0.0433(2) 0.0234(5) Uani 1 1 d . . .
C8 C 0.4475(2) 0.55975(16) 0.1158(2) 0.0222(5) Uani 1 1 d . . .
C9 C 0.5173(2) 0.49640(16) 0.2620(2) 0.0226(5) Uani 1 1 d . . .
C10 C 0.5061(2) 0.44314(16) 0.3451(2) 0.0227(5) Uani 1 1 d . . .
C11 C 0.4187(2) 0.40686(17) 0.3812(2) 0.0250(5) Uani 1 1 d . . .
H11A H 0.3487 0.4122 0.3476 0.030 Uiso 1 1 calc R . .
C12 C 0.4375(2) 0.36257(17) 0.4683(2) 0.0276(5) Uani 1 1 d . . .
H12A H 0.3794 0.3384 0.4957 0.033 Uiso 1 1 calc R . .
C13 C 0.5401(2) 0.35267(18) 0.5168(2) 0.0285(5) Uani 1 1 d . . .
H13A H 0.5503 0.3221 0.5764 0.034 Uiso 1 1 calc R . .
C14 C 0.6267(2) 0.38666(17) 0.4791(2) 0.0266(5) Uani 1 1 d . . .
H14A H 0.6961 0.3786 0.5103 0.032 Uiso 1 1 calc R . .
C15 C 0.6081(2) 0.43330(16) 0.3935(2) 0.0228(5) Uani 1 1 d . . .
C16 C 0.6806(2) 0.47992(17) 0.3394(2) 0.0228(5) Uani 1 1 d . . .
C17 C 0.8463(2) 0.51337(17) 0.3026(2) 0.0237(5) Uani 1 1 d . . .
C18 C 0.9539(2) 0.50132(18) 0.3135(2) 0.0257(5) Uani 1 1 d . . .
C19 C 1.0136(2) 0.45145(19) 0.3745(2) 0.0289(6) Uani 1 1 d . . .
H19A H 0.9852 0.4178 0.4220 0.035 Uiso 1 1 calc R . .
C20 C 1.1159(2) 0.4528(2) 0.3631(2) 0.0338(6) Uani 1 1 d . . .
H20A H 1.1582 0.4195 0.4037 0.041 Uiso 1 1 calc R . .
C21 C 1.1581(2) 0.5023(2) 0.2931(2) 0.0351(6) Uani 1 1 d . . .
H21A H 1.2283 0.5019 0.2869 0.042 Uiso 1 1 calc R . .
C22 C 1.0986(2) 0.5520(2) 0.2327(2) 0.0315(6) Uani 1 1 d . . .
H22A H 1.1271 0.5862 0.1856 0.038 Uiso 1 1 calc R . .
C23 C 0.9964(2) 0.54989(18) 0.2435(2) 0.0267(5) Uani 1 1 d . . .
C24 C 0.9123(2) 0.58972(18) 0.1887(2) 0.0245(5) Uani 1 1 d . . .
C25 C 0.8459(2) 0.66423(17) 0.0533(2) 0.0248(5) Uani 1 1 d . . .
C26 C 0.8546(2) 0.70654(17) -0.0396(2) 0.0254(5) Uani 1 1 d . . .
C27 C 0.9398(2) 0.73132(19) -0.0843(2) 0.0318(6) Uani 1 1 d . . .
H27A H 1.0083 0.7215 -0.0538 0.038 Uiso 1 1 calc R . .
C28 C 0.9202(3) 0.7711(2) -0.1755(3) 0.0366(7) Uani 1 1 d . . .
H28A H 0.9769 0.7892 -0.2078 0.044 Uiso 1 1 calc R . .
C29 C 0.8195(3) 0.7852(2) -0.2207(2) 0.0358(6) Uani 1 1 d . . .
H29A H 0.8092 0.8129 -0.2828 0.043 Uiso 1 1 calc R . .
C30 C 0.7340(2) 0.75974(19) -0.1771(2) 0.0303(6) Uani 1 1 d . . .
H30A H 0.6652 0.7688 -0.2084 0.036 Uiso 1 1 calc R . .
C31 C 0.7537(2) 0.72022(17) -0.0851(2) 0.0248(5) Uani 1 1 d . . .
C32 C 0.6841(2) 0.68570(17) -0.0200(2) 0.0236(5) Uani 1 1 d . . .
C33 C 0.8527(2) 0.73547(18) 0.3876(2) 0.0290(6) Uani 1 1 d . . .
C34 C 0.9332(2) 0.7760(2) 0.4955(2) 0.0320(6) Uani 1 1 d . . .
H34A H 0.9101 0.7484 0.5539 0.038 Uiso 1 1 calc R . .
H34B H 0.9359 0.8407 0.5127 0.038 Uiso 1 1 calc R . .
C35 C 1.0443(2) 0.76327(18) 0.4946(2) 0.0279(5) Uani 1 1 d . . .
H35A H 1.0685 0.7927 0.4378 0.033 Uiso 1 1 calc R . .
H35B H 1.0412 0.6987 0.4749 0.033 Uiso 1 1 calc R . .
C36 C 1.1251(2) 0.80197(19) 0.6057(2) 0.0277(5) Uani 1 1 d . . .
H36A H 1.1257 0.8659 0.6265 0.033 Uiso 1 1 calc R . .
H36B H 1.1019 0.7709 0.6617 0.033 Uiso 1 1 calc R . .
C37 C 1.2381(2) 0.7932(2) 0.6059(2) 0.0317(6) Uani 1 1 d . . .
H37A H 1.2562 0.8143 0.5414 0.038 Uiso 1 1 calc R . .
H37B H 1.2402 0.7293 0.5985 0.038 Uiso 1 1 calc R . .
C38 C 1.3222(2) 0.84606(19) 0.7099(2) 0.0301(6) Uani 1 1 d . . .
H38A H 1.3182 0.9096 0.7181 0.036 Uiso 1 1 calc R . .
H38B H 1.3045 0.8238 0.7740 0.036 Uiso 1 1 calc R . .
C39 C 1.4365(2) 0.8405(2) 0.7113(2) 0.0317(6) Uani 1 1 d . . .
H39A H 1.4395 0.7768 0.6973 0.038 Uiso 1 1 calc R . .
H39B H 1.4837 0.8683 0.7854 0.038 Uiso 1 1 calc R . .
C40 C 1.4792(2) 0.8865(2) 0.6265(3) 0.0338(6) Uani 1 1 d . . .
H40A H 1.4343 0.8564 0.5522 0.041 Uiso 1 1 calc R . .
H40B H 1.4723 0.9492 0.6380 0.041 Uiso 1 1 calc R . .
C41 C 1.5952(2) 0.88548(19) 0.6317(2) 0.0315(6) Uani 1 1 d . . .
H41A H 1.6016 0.8227 0.6177 0.038 Uiso 1 1 calc R . .
H41B H 1.6398 0.9136 0.7068 0.038 Uiso 1 1 calc R . .
C42 C 1.6390(3) 0.9339(2) 0.5499(3) 0.0456(8) Uani 1 1 d . . .
H42A H 1.5892 0.9112 0.4760 0.055 Uiso 1 1 calc R . .
H42B H 1.6416 0.9984 0.5700 0.055 Uiso 1 1 calc R . .
C43 C 1.7487(3) 0.9229(2) 0.5452(3) 0.0463(8) Uani 1 1 d . . .
H43A H 1.7454 0.8587 0.5217 0.056 Uiso 1 1 calc R . .
H43B H 1.7978 0.9430 0.6199 0.056 Uiso 1 1 calc R . .
C44 C 1.7943(4) 0.9750(3) 0.4672(4) 0.0674(13) Uani 1 1 d . . .
H44A H 1.8656 0.9652 0.4679 0.101 Uiso 1 1 calc R . .
H44B H 1.7995 1.0389 0.4910 0.101 Uiso 1 1 calc R . .
H44C H 1.7472 0.9545 0.3927 0.101 Uiso 1 1 calc R . .
C45 C 0.5803(2) 0.76607(18) 0.2476(2) 0.0277(5) Uani 1 1 d . . .
C46A C 0.5235(3) 0.8399(3) 0.2250(3) 0.0515(9) Uani 0.50 1 d PD A 1
H46A H 0.5197 0.8498 0.1493 0.062 Uiso 0.50 1 calc PR A 1
H46B H 0.5622 0.8963 0.2770 0.062 Uiso 0.50 1 calc PR A 1
C47A C 0.4020(6) 0.8078(5) 0.2403(7) 0.0359(14) Uani 0.50 1 d PD A 1
H47A H 0.3719 0.7443 0.2046 0.043 Uiso 0.50 1 calc PR A 1
H47B H 0.4055 0.8134 0.3194 0.043 Uiso 0.50 1 calc PR A 1
C48A C 0.3297(6) 0.8648(5) 0.1895(7) 0.0479(16) Uani 0.50 1 d PD A 1
H48A H 0.3651 0.9286 0.2187 0.057 Uiso 0.50 1 calc PR A 1
H48B H 0.3204 0.8536 0.1092 0.057 Uiso 0.50 1 calc PR A 1
C49A C 0.2206(6) 0.8463(5) 0.2121(7) 0.0444(17) Uani 0.50 1 d PD A 1
H49A H 0.2294 0.8589 0.2923 0.053 Uiso 0.50 1 calc PR A 1
H49B H 0.1853 0.7823 0.1841 0.053 Uiso 0.50 1 calc PR A 1
C50A C 0.1492(6) 0.9042(5) 0.1571(8) 0.0543(19) Uani 0.50 1 d PD A 1
H50A H 0.1870 0.9678 0.1821 0.065 Uiso 0.50 1 calc PR A 1
H50B H 0.1383 0.8892 0.0767 0.065 Uiso 0.50 1 calc PR A 1
C51A C 0.0439(6) 0.8922(5) 0.1810(6) 0.0466(16) Uani 0.50 1 d PD A 1
H51A H 0.0547 0.9106 0.2610 0.056 Uiso 0.50 1 calc PR A 1
H51B H 0.0079 0.8279 0.1601 0.056 Uiso 0.50 1 calc PR A 1
C52A C -0.0303(7) 0.9456(5) 0.1209(8) 0.062(2) Uani 0.50 1 d PD A 1
H52A H 0.0039 1.0099 0.1474 0.075 Uiso 0.50 1 calc PR A 1
H52B H -0.0337 0.9317 0.0418 0.075 Uiso 0.50 1 calc PR A 1
C53A C -0.1380(6) 0.9318(5) 0.1311(10) 0.071(3) Uani 0.50 1 d PD A 1
H53A H -0.1693 0.8667 0.1128 0.085 Uiso 0.50 1 calc PR A 1
H53B H -0.1346 0.9521 0.2092 0.085 Uiso 0.50 1 calc PR A 1
C54A C -0.2004(12) 0.9678(15) 0.0760(10) 0.141(8) Uani 0.50 1 d PD A 1
H54A H -0.1746 0.9697 0.0092 0.170 Uiso 0.50 1 calc PR A 1
H54B H -0.1792 1.0304 0.1168 0.170 Uiso 0.50 1 calc PR A 1
C55A C -0.3131(8) 0.9542(7) 0.0345(12) 0.090(4) Uani 0.50 1 d PD A 1
H55A H -0.3443 0.9331 0.0924 0.107 Uiso 0.50 1 calc PR A 1
H55B H -0.3343 0.9029 -0.0279 0.107 Uiso 0.50 1 calc PR A 1
C56A C -0.3754(14) 1.0263(10) -0.0063(10) 0.127(6) Uani 0.50 1 d PD A 1
H56A H -0.4511 0.9975 -0.0392 0.191 Uiso 0.50 1 calc PR A 1
H56B H -0.3450 1.0522 -0.0611 0.191 Uiso 0.50 1 calc PR A 1
H56C H -0.3686 1.0736 0.0562 0.191 Uiso 0.50 1 calc PR A 1
C46B C 0.5235(3) 0.8399(3) 0.2250(3) 0.0515(9) Uani 0.25 1 d PD A 2
H46C H 0.5783 0.8968 0.2504 0.062 Uiso 0.25 1 calc PR A 2
H46D H 0.4980 0.8322 0.1442 0.062 Uiso 0.25 1 calc PR A 2
C47B C 0.4337(6) 0.8524(5) 0.2689(6) 0.0383(15) Uani 0.25 1 d PD A 2
H47C H 0.4190 0.9116 0.2608 0.046 Uiso 0.25 1 calc PR A 2
H47D H 0.4512 0.8500 0.3480 0.046 Uiso 0.25 1 calc PR A 2
C48B C 0.3363(6) 0.7793(5) 0.2073(6) 0.0424(15) Uiso 0.25 1 d PD A 2
H48C H 0.3488 0.7212 0.2234 0.051 Uiso 0.25 1 calc PR A 2
H48D H 0.3262 0.7766 0.1275 0.051 Uiso 0.25 1 calc PR A 2
C49B C 0.2345(6) 0.7937(5) 0.2373(6) 0.0457(15) Uiso 0.25 1 d PD A 2
H49C H 0.1797 0.7367 0.2124 0.055 Uiso 0.25 1 calc PR A 2
H49D H 0.2499 0.8093 0.3182 0.055 Uiso 0.25 1 calc PR A 2
C50B C 0.1887(7) 0.8653(6) 0.1891(6) 0.0379(17) Uiso 0.25 1 d PD A 2
H50C H 0.2435 0.9223 0.2126 0.045 Uiso 0.25 1 calc PR A 2
H50D H 0.1709 0.8492 0.1080 0.045 Uiso 0.25 1 calc PR A 2
C51B C 0.0902(7) 0.8785(6) 0.2230(8) 0.055(2) Uiso 0.25 1 d PD A 2
H51C H 0.1109 0.9023 0.3029 0.066 Uiso 0.25 1 calc PR A 2
H51D H 0.0405 0.8193 0.2096 0.066 Uiso 0.25 1 calc PR A 2
C52B C 0.0312(9) 0.9398(8) 0.1659(9) 0.070(3) Uiso 0.25 1 d PD A 2
H52C H -0.0102 0.9087 0.0908 0.084 Uiso 0.25 1 calc PR A 2
H52D H 0.0828 0.9931 0.1603 0.084 Uiso 0.25 1 calc PR A 2
C53B C -0.0467(12) 0.9691(11) 0.2337(12) 0.051(3) Uiso 0.25 1 d PD A 2
H53C H -0.0082 1.0222 0.2915 0.062 Uiso 0.25 1 calc PR A 2
H53D H -0.0732 0.9202 0.2695 0.062 Uiso 0.25 1 calc PR A 2
C54B C -0.1471(14) 0.9926(14) 0.1505(16) 0.156(7) Uiso 0.25 1 d PD A 2
H54C H -0.1468 1.0533 0.1871 0.187 Uiso 0.25 1 calc PR A 2
H54D H -0.1187 1.0019 0.0865 0.187 Uiso 0.25 1 calc PR A 2
C55B C -0.2597(14) 0.9557(11) 0.0993(14) 0.053(4) Uiso 0.25 1 d PD A 2
H55C H -0.2922 0.9507 0.1614 0.064 Uiso 0.25 1 calc PR A 2
H55D H -0.2637 0.8936 0.0644 0.064 Uiso 0.25 1 calc PR A 2
C56B C -0.3360(18) 0.9866(16) 0.020(2) 0.158(9) Uiso 0.25 1 d PD A 2
H56D H -0.4038 0.9416 -0.0046 0.236 Uiso 0.25 1 calc PR A 2
H56E H -0.3076 0.9961 -0.0429 0.236 Uiso 0.25 1 calc PR A 2
H56F H -0.3480 1.0429 0.0548 0.236 Uiso 0.25 1 calc PR A 2
C46C C 0.5235(3) 0.8399(3) 0.2250(3) 0.0515(9) Uani 0.25 1 d PD A 3
H46E H 0.5783 0.8968 0.2504 0.062 Uiso 0.25 1 calc PR A 3
H46F H 0.4980 0.8322 0.1442 0.062 Uiso 0.25 1 calc PR A 3
C47C C 0.4337(6) 0.8524(5) 0.2689(6) 0.0383(15) Uani 0.25 1 d PD A 3
H47E H 0.4190 0.9116 0.2608 0.046 Uiso 0.25 1 calc PR A 3
H47F H 0.4512 0.8500 0.3480 0.046 Uiso 0.25 1 calc PR A 3
C48C C 0.3363(6) 0.7793(5) 0.2073(6) 0.0424(15) Uiso 0.25 1 d PD A 3
H48E H 0.3488 0.7212 0.2234 0.051 Uiso 0.25 1 calc PR A 3
H48F H 0.3262 0.7766 0.1275 0.051 Uiso 0.25 1 calc PR A 3
C49C C 0.2345(6) 0.7937(5) 0.2373(6) 0.0457(15) Uiso 0.25 1 d PD A 3
H49E H 0.1797 0.7367 0.2124 0.055 Uiso 0.25 1 calc PR A 3
H49F H 0.2499 0.8093 0.3182 0.055 Uiso 0.25 1 calc PR A 3
C50C C 0.1887(7) 0.8653(6) 0.1891(6) 0.0379(17) Uiso 0.25 1 d PD A 3
H50E H 0.2435 0.9223 0.2126 0.045 Uiso 0.25 1 calc PR A 3
H50F H 0.1709 0.8492 0.1080 0.045 Uiso 0.25 1 calc PR A 3
C51C C 0.0902(7) 0.8785(6) 0.2230(8) 0.055(2) Uiso 0.25 1 d PD A 3
H51E H 0.1109 0.9023 0.3029 0.066 Uiso 0.25 1 calc PR A 3
H51F H 0.0405 0.8193 0.2096 0.066 Uiso 0.25 1 calc PR A 3
C52C C 0.0312(9) 0.9398(8) 0.1659(9) 0.070(3) Uiso 0.25 1 d PD A 3
H52E H 0.0374 0.9325 0.0895 0.084 Uiso 0.25 1 calc PR A 3
H52F H 0.0675 1.0022 0.2026 0.084 Uiso 0.25 1 calc PR A 3
C53C C -0.0858(14) 0.9263(12) 0.1628(16) 0.065(5) Uiso 0.25 1 d PD A 3
H53E H -0.1236 0.8748 0.1025 0.078 Uiso 0.25 1 calc PR A 3
H53F H -0.0927 0.9063 0.2317 0.078 Uiso 0.25 1 calc PR A 3
C54C C -0.1471(14) 0.9926(14) 0.1505(16) 0.156(7) Uiso 0.25 1 d PD A 3
H54E H -0.0971 1.0518 0.1653 0.187 Uiso 0.25 1 calc PR A 3
H54F H -0.1875 0.9934 0.2069 0.187 Uiso 0.25 1 calc PR A 3
C55C C -0.2217(19) 0.9808(17) 0.0444(18) 0.070(6) Uiso 0.25 1 d PD A 3
H55E H -0.2224 0.9210 0.0049 0.084 Uiso 0.25 1 calc PR A 3
H55F H -0.1873 1.0243 0.0062 0.084 Uiso 0.25 1 calc PR A 3
C56C C -0.3360(18) 0.9866(16) 0.020(2) 0.158(9) Uiso 0.25 1 d PD A 3
H56G H -0.3724 0.9578 -0.0561 0.236 Uiso 0.25 1 calc PR A 3
H56H H -0.3398 1.0495 0.0314 0.236 Uiso 0.25 1 calc PR A 3
H56I H -0.3708 0.9564 0.0694 0.236 Uiso 0.25 1 calc PR A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O3 Sn1 O2 89.53(8) . . ?
O3 Sn1 N8 84.13(8) . . ?
O2 Sn1 N8 138.29(8) . . ?
O3 Sn1 N4 133.83(8) . . ?
O2 Sn1 N4 82.38(8) . . ?
N8 Sn1 N4 129.71(8) . . ?
O3 Sn1 N6 145.37(8) . . ?
O2 Sn1 N6 83.62(8) . . ?
N8 Sn1 N6 78.88(8) . . ?
N4 Sn1 N6 78.91(8) . . ?
O3 Sn1 N2 81.04(8) . . ?
O2 Sn1 N2 140.97(8) . . ?
N8 Sn1 N2 78.58(8) . . ?
N4 Sn1 N2 77.56(8) . . ?
N6 Sn1 N2 123.93(8) . . ?
O3 Sn1 O1 75.23(8) . . ?
O2 Sn1 O1 55.86(7) . . ?
N8 Sn1 O1 82.75(8) . . ?
N4 Sn1 O1 131.14(7) . . ?
N6 Sn1 O1 72.86(8) . . ?
N2 Sn1 O1 151.09(7) . . ?
C33 O1 Sn1 84.89(17) . . ?
C33 O2 Sn1 99.95(17) . . ?
C45 O3 Sn1 106.60(17) . . ?
C32 N1 C1 122.4(2) . . ?
C8 N2 C1 107.7(2) . . ?
C8 N2 Sn1 123.38(16) . . ?
C1 N2 Sn1 121.05(16) . . ?
C8 N3 C9 121.9(2) . . ?
C9 N4 C16 107.9(2) . . ?
C9 N4 Sn1 124.85(16) . . ?
C16 N4 Sn1 122.57(16) . . ?
C16 N5 C17 122.6(2) . . ?
C24 N6 C17 108.3(2) . . ?
C24 N6 Sn1 123.52(17) . . ?
C17 N6 Sn1 124.18(16) . . ?
C25 N7 C24 121.7(2) . . ?
C32 N8 C25 108.1(2) . . ?
C32 N8 Sn1 123.62(17) . . ?
C25 N8 Sn1 124.89(17) . . ?
N1 C1 N2 127.9(2) . . ?
N1 C1 C2 122.7(2) . . ?
N2 C1 C2 109.4(2) . . ?
C7 C2 C3 121.2(2) . . ?
C7 C2 C1 106.7(2) . . ?
C3 C2 C1 132.0(2) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3B 121.4 . . ?
C2 C3 H3B 121.4 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5B 119.5 . . ?
C4 C5 H5B 119.5 . . ?
C5 C6 C7 117.2(2) . . ?
C5 C6 H6A 121.4 . . ?
C7 C6 H6A 121.4 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 C8 131.3(2) . . ?
C2 C7 C8 107.0(2) . . ?
N3 C8 N2 128.4(2) . . ?
N3 C8 C7 122.5(2) . . ?
N2 C8 C7 109.1(2) . . ?
N3 C9 N4 127.3(2) . . ?
N3 C9 C10 123.4(2) . . ?
N4 C9 C10 109.3(2) . . ?
C11 C10 C15 120.8(2) . . ?
C11 C10 C9 132.5(2) . . ?
C15 C10 C9 106.6(2) . . ?
C12 C11 C10 117.5(2) . . ?
C12 C11 H11A 121.3 . . ?
C10 C11 H11A 121.3 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 117.3(3) . . ?
C13 C14 H14A 121.4 . . ?
C15 C14 H14A 121.4 . . ?
C10 C15 C14 121.7(2) . . ?
C10 C15 C16 107.1(2) . . ?
C14 C15 C16 131.1(2) . . ?
N5 C16 N4 128.2(2) . . ?
N5 C16 C15 122.7(2) . . ?
N4 C16 C15 109.0(2) . . ?
N5 C17 N6 127.7(2) . . ?
N5 C17 C18 123.1(2) . . ?
N6 C17 C18 109.2(2) . . ?
C23 C18 C19 120.5(2) . . ?
C23 C18 C17 106.8(2) . . ?
C19 C18 C17 132.6(2) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 H19A 121.2 . . ?
C18 C19 H19A 121.2 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C22 C23 C18 122.0(3) . . ?
C22 C23 C24 131.5(2) . . ?
C18 C23 C24 106.4(2) . . ?
N7 C24 N6 129.2(2) . . ?
N7 C24 C23 121.4(2) . . ?
N6 C24 C23 109.2(2) . . ?
N7 C25 N8 127.7(2) . . ?
N7 C25 C26 122.9(2) . . ?
N8 C25 C26 109.3(2) . . ?
C27 C26 C31 121.4(2) . . ?
C27 C26 C25 132.0(3) . . ?
C31 C26 C25 106.6(2) . . ?
C26 C27 C28 117.0(3) . . ?
C26 C27 H27A 121.5 . . ?
C28 C27 H27A 121.5 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 116.9(3) . . ?
C29 C30 H30A 121.5 . . ?
C31 C30 H30A 121.5 . . ?
C26 C31 C30 121.5(2) . . ?
C26 C31 C32 107.0(2) . . ?
C30 C31 C32 131.5(3) . . ?
N1 C32 N8 128.1(2) . . ?
N1 C32 C31 122.9(2) . . ?
N8 C32 C31 109.0(2) . . ?
O1 C33 O2 119.2(3) . . ?
O1 C33 C34 121.9(3) . . ?
O2 C33 C34 118.9(2) . . ?
C33 C34 C35 112.2(2) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 112.0(2) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 113.1(2) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 113.1(2) . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 114.4(2) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 C40 113.5(2) . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 113.7(2) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 113.8(2) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 113.6(3) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 113.4(3) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 O3 121.7(3) . . ?
O4 C45 C46A 122.9(3) . . ?
O3 C45 C46A 115.1(3) . . ?
C45 C46A C47A 106.9(4) . . ?
C45 C46A H46A 110.3 . . ?
C47A C46A H46A 110.3 . . ?
C45 C46A H46B 110.3 . . ?
C47A C46A H46B 110.3 . . ?
H46A C46A H46B 108.6 . . ?
C48A C47A C46A 110.4(5) . . ?
C48A C47A H47A 109.6 . . ?
C46A C47A H47A 109.6 . . ?
C48A C47A H47B 109.6 . . ?
C46A C47A H47B 109.6 . . ?
H47A C47A H47B 108.1 . . ?
C49A C48A C47A 113.2(6) . . ?
C49A C48A H48A 108.9 . . ?
C47A C48A H48A 108.9 . . ?
C49A C48A H48B 108.9 . . ?
C47A C48A H48B 108.9 . . ?
H48A C48A H48B 107.7 . . ?
C48A C49A C50A 111.5(6) . . ?
C48A C49A H49A 109.3 . . ?
C50A C49A H49A 109.3 . . ?
C48A C49A H49B 109.3 . . ?
C50A C49A H49B 109.3 . . ?
H49A C49A H49B 108.0 . . ?
C51A C50A C49A 113.8(7) . . ?
C51A C50A H50A 108.8 . . ?
C49A C50A H50A 108.8 . . ?
C51A C50A H50B 108.8 . . ?
C49A C50A H50B 108.8 . . ?
H50A C50A H50B 107.7 . . ?
C50A C51A C52A 114.0(7) . . ?
C50A C51A H51A 108.8 . . ?
C52A C51A H51A 108.8 . . ?
C50A C51A H51B 108.8 . . ?
C52A C51A H51B 108.8 . . ?
H51A C51A H51B 107.6 . . ?
C53A C52A C51A 118.0(8) . . ?
C53A C52A H52A 107.8 . . ?
C51A C52A H52A 107.8 . . ?
C53A C52A H52B 107.8 . . ?
C51A C52A H52B 107.8 . . ?
H52A C52A H52B 107.2 . . ?
C54A C53A C52A 118.5(12) . . ?
C54A C53A H53A 107.7 . . ?
C52A C53A H53A 107.7 . . ?
C54A C53A H53B 107.7 . . ?
C52A C53A H53B 107.7 . . ?
H53A C53A H53B 107.1 . . ?
C53A C54A C55A 137.3(18) . . ?
C53A C54A H54A 102.8 . . ?
C55A C54A H54A 102.8 . . ?
C53A C54A H54B 102.8 . . ?
C55A C54A H54B 102.8 . . ?
H54A C54A H54B 105.0 . . ?
C54A C55A C56A 126.3(13) . . ?
C54A C55A H55A 105.7 . . ?
C56A C55A H55A 105.7 . . ?
C54A C55A H55B 105.7 . . ?
C56A C55A H55B 105.7 . . ?
H55A C55A H55B 106.2 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C48B C47B H47C 109.9 . . ?
C48B C47B H47D 109.9 . . ?
H47C C47B H47D 108.3 . . ?
C47B C48B C49B 112.8(6) . . ?
C47B C48B H48C 109.0 . . ?
C49B C48B H48C 109.0 . . ?
C47B C48B H48D 109.0 . . ?
C49B C48B H48D 109.0 . . ?
H48C C48B H48D 107.8 . . ?
C50B C49B C48B 114.7(6) . . ?
C50B C49B H49C 108.6 . . ?
C48B C49B H49C 108.6 . . ?
C50B C49B H49D 108.6 . . ?
C48B C49B H49D 108.6 . . ?
H49C C49B H49D 107.6 . . ?
C51B C50B C49B 112.7(7) . . ?
C51B C50B H50C 109.1 . . ?
C49B C50B H50C 109.1 . . ?
C51B C50B H50D 109.1 . . ?
C49B C50B H50D 109.1 . . ?
H50C C50B H50D 107.8 . . ?
C50B C51B C52B 115.8(8) . . ?
C50B C51B H51C 108.3 . . ?
C52B C51B H51C 108.3 . . ?
C50B C51B H51D 108.3 . . ?
C52B C51B H51D 108.3 . . ?
H51C C51B H51D 107.4 . . ?
C51B C52B C53B 109.0(9) . . ?
C51B C52B H52C 109.9 . . ?
C53B C52B H52C 109.9 . . ?
C51B C52B H52D 109.9 . . ?
C53B C52B H52D 109.9 . . ?
H52C C52B H52D 108.3 . . ?
C52B C53B C54B 108.9(12) . . ?
C52B C53B H53C 109.9 . . ?
C54B C53B H53C 109.9 . . ?
C52B C53B H53D 109.9 . . ?
C54B C53B H53D 109.9 . . ?
H53C C53B H53D 108.3 . . ?
C55B C54B C53B 139.7(17) . . ?
C55B C54B H54C 102.1 . . ?
C53B C54B H54C 102.1 . . ?
C55B C54B H54D 102.1 . . ?
C53B C54B H54D 102.1 . . ?
H54C C54B H54D 104.8 . . ?
C54B C55B C56B 130.8(18) . . ?
C54B C55B H55C 104.6 . . ?
C56B C55B H55C 104.6 . . ?
C54B C55B H55D 104.6 . . ?
C56B C55B H55D 104.6 . . ?
H55C C55B H55D 105.7 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
H53E C53C H53F 106.3 . . ?
H55E C55C H55F 106.0 . . ?
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
Sn1 O3 2.104(2) . ?
Sn1 O2 2.137(2) . ?
Sn1 N8 2.158(2) . ?
Sn1 N4 2.171(2) . ?
Sn1 N6 2.187(2) . ?
Sn1 N2 2.201(2) . ?
Sn1 O1 2.480(2) . ?
O1 C33 1.249(3) . ?
O2 C33 1.282(3) . ?
O3 C45 1.289(3) . ?
O4 C45 1.232(3) . ?
N1 C32 1.321(3) . ?
N1 C1 1.323(3) . ?
N2 C8 1.383(3) . ?
N2 C1 1.387(3) . ?
N3 C8 1.325(3) . ?
N3 C9 1.327(3) . ?
N4 C9 1.380(3) . ?
N4 C16 1.385(3) . ?
N5 C16 1.319(3) . ?
N5 C17 1.326(3) . ?
N6 C24 1.367(3) . ?
N6 C17 1.380(3) . ?
N7 C25 1.324(3) . ?
N7 C24 1.326(3) . ?
N8 C32 1.379(3) . ?
N8 C25 1.381(3) . ?
C1 C2 1.451(4) . ?
C2 C7 1.393(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.381(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.408(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5B 0.9500 . ?
C6 C7 1.392(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.455(3) . ?
C9 C10 1.452(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.394(4) . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.449(3) . ?
C17 C18 1.447(4) . ?
C18 C23 1.394(4) . ?
C18 C19 1.396(4) . ?
C19 C20 1.388(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.460(4) . ?
C25 C26 1.451(3) . ?
C26 C27 1.389(4) . ?
C26 C31 1.394(4) . ?
C27 C28 1.390(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.395(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.454(3) . ?
C33 C34 1.500(4) . ?
C34 C35 1.520(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.529(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.532(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.522(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.525(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.505(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.526(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46A 1.512(4) . ?
C46A C47A 1.653(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.521(9) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.516(9) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.546(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51A 1.474(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.543(11) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.437(11) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.227(16) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.424(16) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.588(13) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C47B C48B 1.514(9) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.527(9) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B C50B 1.503(10) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.502(10) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.505(12) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.578(16) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.633(18) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.45(2) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.46(2) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Sn1 O1 C33 101.56(17) . . . . ?
O2 Sn1 O1 C33 1.86(16) . . . . ?
N8 Sn1 O1 C33 -172.63(17) . . . . ?
N4 Sn1 O1 C33 -34.5(2) . . . . ?
N6 Sn1 O1 C33 -92.08(17) . . . . ?
N2 Sn1 O1 C33 137.40(18) . . . . ?
O3 Sn1 O2 C33 -74.23(17) . . . . ?
N8 Sn1 O2 C33 6.4(2) . . . . ?
N4 Sn1 O2 C33 151.36(18) . . . . ?
N6 Sn1 O2 C33 71.75(17) . . . . ?
N2 Sn1 O2 C33 -149.30(16) . . . . ?
O1 Sn1 O2 C33 -1.83(15) . . . . ?
O2 Sn1 O3 C45 -74.11(17) . . . . ?
N8 Sn1 O3 C45 147.19(18) . . . . ?
N4 Sn1 O3 C45 4.8(2) . . . . ?
N6 Sn1 O3 C45 -152.15(17) . . . . ?
N2 Sn1 O3 C45 67.86(17) . . . . ?
O1 Sn1 O3 C45 -128.79(18) . . . . ?
O3 Sn1 N2 C8 -100.78(19) . . . . ?
O2 Sn1 N2 C8 -22.8(3) . . . . ?
N8 Sn1 N2 C8 173.5(2) . . . . ?
N4 Sn1 N2 C8 38.05(19) . . . . ?
N6 Sn1 N2 C8 105.35(19) . . . . ?
O1 Sn1 N2 C8 -135.74(18) . . . . ?
O3 Sn1 N2 C1 44.58(18) . . . . ?
O2 Sn1 N2 C1 122.59(19) . . . . ?
N8 Sn1 N2 C1 -41.19(18) . . . . ?
N4 Sn1 N2 C1 -176.6(2) . . . . ?
N6 Sn1 N2 C1 -109.29(19) . . . . ?
O1 Sn1 N2 C1 9.6(3) . . . . ?
O3 Sn1 N4 C9 25.0(2) . . . . ?
O2 Sn1 N4 C9 106.9(2) . . . . ?
N8 Sn1 N4 C9 -102.9(2) . . . . ?
N6 Sn1 N4 C9 -168.1(2) . . . . ?
N2 Sn1 N4 C9 -39.40(19) . . . . ?
O1 Sn1 N4 C9 136.62(18) . . . . ?
O3 Sn1 N4 C16 -127.75(18) . . . . ?
O2 Sn1 N4 C16 -45.79(19) . . . . ?
N8 Sn1 N4 C16 104.4(2) . . . . ?
N6 Sn1 N4 C16 39.17(19) . . . . ?
N2 Sn1 N4 C16 167.9(2) . . . . ?
O1 Sn1 N4 C16 -16.1(2) . . . . ?
O3 Sn1 N6 C24 -26.9(3) . . . . ?
O2 Sn1 N6 C24 -106.8(2) . . . . ?
N8 Sn1 N6 C24 35.2(2) . . . . ?
N4 Sn1 N6 C24 169.8(2) . . . . ?
N2 Sn1 N6 C24 103.1(2) . . . . ?
O1 Sn1 N6 C24 -50.6(2) . . . . ?
O3 Sn1 N6 C17 127.8(2) . . . . ?
O2 Sn1 N6 C17 48.0(2) . . . . ?
N8 Sn1 N6 C17 -170.1(2) . . . . ?
N4 Sn1 N6 C17 -35.5(2) . . . . ?
N2 Sn1 N6 C17 -102.1(2) . . . . ?
O1 Sn1 N6 C17 104.2(2) . . . . ?
O3 Sn1 N8 C32 -42.9(2) . . . . ?
O2 Sn1 N8 C32 -125.55(19) . . . . ?
N4 Sn1 N8 C32 102.2(2) . . . . ?
N6 Sn1 N8 C32 167.4(2) . . . . ?
N2 Sn1 N8 C32 39.12(19) . . . . ?
O1 Sn1 N8 C32 -118.7(2) . . . . ?
O3 Sn1 N8 C25 113.7(2) . . . . ?
O2 Sn1 N8 C25 31.0(3) . . . . ?
N4 Sn1 N8 C25 -101.3(2) . . . . ?
N6 Sn1 N8 C25 -36.0(2) . . . . ?
N2 Sn1 N8 C25 -164.3(2) . . . . ?
O1 Sn1 N8 C25 37.9(2) . . . . ?
C32 N1 C1 N2 1.5(4) . . . . ?
C32 N1 C1 C2 -177.8(2) . . . . ?
C8 N2 C1 N1 -178.2(2) . . . . ?
Sn1 N2 C1 N1 31.7(3) . . . . ?
C8 N2 C1 C2 1.1(3) . . . . ?
Sn1 N2 C1 C2 -148.98(17) . . . . ?
N1 C1 C2 C7 177.8(2) . . . . ?
N2 C1 C2 C7 -1.6(3) . . . . ?
N1 C1 C2 C3 -5.0(4) . . . . ?
N2 C1 C2 C3 175.6(3) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C4 -175.5(3) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C5 C6 C7 C2 -2.8(4) . . . . ?
C5 C6 C7 C8 173.6(3) . . . . ?
C3 C2 C7 C6 1.0(4) . . . . ?
C1 C2 C7 C6 178.6(2) . . . . ?
C3 C2 C7 C8 -176.1(2) . . . . ?
C1 C2 C7 C8 1.5(3) . . . . ?
C9 N3 C8 N2 -1.7(4) . . . . ?
C9 N3 C8 C7 -178.3(2) . . . . ?
C1 N2 C8 N3 -177.1(2) . . . . ?
Sn1 N2 C8 N3 -27.9(4) . . . . ?
C1 N2 C8 C7 -0.2(3) . . . . ?
Sn1 N2 C8 C7 149.05(17) . . . . ?
C6 C7 C8 N3 -0.5(4) . . . . ?
C2 C7 C8 N3 176.3(2) . . . . ?
C6 C7 C8 N2 -177.6(3) . . . . ?
C2 C7 C8 N2 -0.8(3) . . . . ?
C8 N3 C9 N4 1.2(4) . . . . ?
C8 N3 C9 C10 -176.4(2) . . . . ?
C16 N4 C9 N3 -174.1(2) . . . . ?
Sn1 N4 C9 N3 29.8(4) . . . . ?
C16 N4 C9 C10 3.8(3) . . . . ?
Sn1 N4 C9 C10 -152.26(17) . . . . ?
N3 C9 C10 C11 -6.0(4) . . . . ?
N4 C9 C10 C11 176.0(3) . . . . ?
N3 C9 C10 C15 175.9(2) . . . . ?
N4 C9 C10 C15 -2.1(3) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
C9 C10 C11 C12 -176.5(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C11 C10 C15 C14 0.3(4) . . . . ?
C9 C10 C15 C14 178.7(2) . . . . ?
C11 C10 C15 C16 -178.7(2) . . . . ?
C9 C10 C15 C16 -0.4(3) . . . . ?
C13 C14 C15 C10 -2.0(4) . . . . ?
C13 C14 C15 C16 176.9(3) . . . . ?
C17 N5 C16 N4 0.1(4) . . . . ?
C17 N5 C16 C15 174.9(2) . . . . ?
C9 N4 C16 N5 171.4(3) . . . . ?
Sn1 N4 C16 N5 -31.9(4) . . . . ?
C9 N4 C16 C15 -4.0(3) . . . . ?
Sn1 N4 C16 C15 152.72(17) . . . . ?
C10 C15 C16 N5 -173.0(2) . . . . ?
C14 C15 C16 N5 8.1(4) . . . . ?
C10 C15 C16 N4 2.7(3) . . . . ?
C14 C15 C16 N4 -176.3(3) . . . . ?
C16 N5 C17 N6 5.2(4) . . . . ?
C16 N5 C17 C18 -172.8(2) . . . . ?
C24 N6 C17 N5 -179.8(3) . . . . ?
Sn1 N6 C17 N5 22.2(4) . . . . ?
C24 N6 C17 C18 -1.5(3) . . . . ?
Sn1 N6 C17 C18 -159.50(17) . . . . ?
N5 C17 C18 C23 -180.0(2) . . . . ?
N6 C17 C18 C23 1.6(3) . . . . ?
N5 C17 C18 C19 2.2(5) . . . . ?
N6 C17 C18 C19 -176.2(3) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C20 178.1(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C18 1.1(4) . . . . ?
C21 C22 C23 C24 -176.4(3) . . . . ?
C19 C18 C23 C22 -1.0(4) . . . . ?
C17 C18 C23 C22 -179.2(3) . . . . ?
C19 C18 C23 C24 177.0(2) . . . . ?
C17 C18 C23 C24 -1.2(3) . . . . ?
C25 N7 C24 N6 -2.3(4) . . . . ?
C25 N7 C24 C23 172.8(2) . . . . ?
C17 N6 C24 N7 176.3(3) . . . . ?
Sn1 N6 C24 N7 -25.5(4) . . . . ?
C17 N6 C24 C23 0.7(3) . . . . ?
Sn1 N6 C24 C23 158.94(17) . . . . ?
C22 C23 C24 N7 2.1(5) . . . . ?
C18 C23 C24 N7 -175.7(2) . . . . ?
C22 C23 C24 N6 178.1(3) . . . . ?
C18 C23 C24 N6 0.3(3) . . . . ?
C24 N7 C25 N8 2.2(4) . . . . ?
C24 N7 C25 C26 -173.3(2) . . . . ?
C32 N8 C25 N7 -173.9(3) . . . . ?
Sn1 N8 C25 N7 26.5(4) . . . . ?
C32 N8 C25 C26 2.1(3) . . . . ?
Sn1 N8 C25 C26 -157.54(17) . . . . ?
N7 C25 C26 C27 -4.2(5) . . . . ?
N8 C25 C26 C27 179.6(3) . . . . ?
N7 C25 C26 C31 175.1(2) . . . . ?
N8 C25 C26 C31 -1.1(3) . . . . ?
C31 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C28 179.9(3) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C25 C26 C31 C30 -179.7(2) . . . . ?
C27 C26 C31 C32 179.1(2) . . . . ?
C25 C26 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C26 -0.4(4) . . . . ?
C29 C30 C31 C32 -179.6(3) . . . . ?
C1 N1 C32 N8 -5.5(4) . . . . ?
C1 N1 C32 C31 170.7(2) . . . . ?
C25 N8 C32 N1 174.4(3) . . . . ?
Sn1 N8 C32 N1 -25.6(4) . . . . ?
C25 N8 C32 C31 -2.3(3) . . . . ?
Sn1 N8 C32 C31 157.67(17) . . . . ?
C26 C31 C32 N1 -175.3(2) . . . . ?
C30 C31 C32 N1 4.0(5) . . . . ?
C26 C31 C32 N8 1.6(3) . . . . ?
C30 C31 C32 N8 -179.1(3) . . . . ?
Sn1 O1 C33 O2 -2.9(2) . . . . ?
Sn1 O1 C33 C34 175.0(3) . . . . ?
Sn1 O2 C33 O1 3.5(3) . . . . ?
Sn1 O2 C33 C34 -174.5(2) . . . . ?
O1 C33 C34 C35 -49.1(4) . . . . ?
O2 C33 C34 C35 128.8(3) . . . . ?
C33 C34 C35 C36 -178.1(2) . . . . ?
C34 C35 C36 C37 -177.9(2) . . . . ?
C35 C36 C37 C38 169.8(2) . . . . ?
C36 C37 C38 C39 -178.6(2) . . . . ?
C37 C38 C39 C40 67.4(3) . . . . ?
C38 C39 C40 C41 176.9(2) . . . . ?
C39 C40 C41 C42 -178.1(3) . . . . ?
C40 C41 C42 C43 -172.6(3) . . . . ?
C41 C42 C43 C44 -177.3(4) . . . . ?
Sn1 O3 C45 O4 9.6(3) . . . . ?
Sn1 O3 C45 C46A -165.4(2) . . . . ?
O4 C45 C46A C47A -16.5(5) . . . . ?
O3 C45 C46A C47A 158.4(4) . . . . ?
C45 C46A C47A C48A -164.5(5) . . . . ?
C46A C47A C48A C49A -173.3(6) . . . . ?
C47A C48A C49A C50A -178.8(7) . . . . ?
C48A C49A C50A C51A -177.1(7) . . . . ?
C49A C50A C51A C52A -176.6(7) . . . . ?
C50A C51A C52A C53A 174.4(8) . . . . ?
C51A C52A C53A C54A -173.7(12) . . . . ?
C52A C53A C54A C55A 156.6(17) . . . . ?
C53A C54A C55A C56A 161.1(18) . . . . ?
C47B C48B C49B C50B 75.0(8) . . . . ?
C48B C49B C50B C51B -178.7(7) . . . . ?
C49B C50B C51B C52B -171.9(8) . . . . ?
C50B C51B C52B C53B -163.1(9) . . . . ?
C51B C52B C53B C54B -153.0(12) . . . . ?
C52B C53B C54B C55B 107(3) . . . . ?
C53B C54B C55B C56B -176(2) . . . . ?
