#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:24:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128193.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_7128193
loop_
_publ_author_name
'Zhu, Yu'
'Li, Qiaohong'
'Li, Dongsheng'
'Zhang, Jian'
'Zhang, Lei'
_publ_section_title
;
 Functional ligand directed assembly and electronic structure of
 Sn₁₈-oxo wheel nanoclusters.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5159
_journal_page_last               5162
_journal_paper_doi               10.1039/d1cc00651g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C170 H262 O91 Sn18'
_chemical_formula_weight         5898.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.106(6)
_cell_length_b                   15.460(3)
_cell_length_c                   46.953(10)
_cell_measurement_reflns_used    37822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0445
_cell_volume                     19676(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  MM007-Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            122013
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5820
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         22601
_refine_ls_number_restraints     2063
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1105P)²+7.6006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16064
_reflns_number_total             22601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00651g2.cif
_cod_data_source_block           x_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128193.cif.
;
_cod_database_code               7128193
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.66650(2) -0.08298(3) -0.02184(2) 0.08220(16) Uani 1 1 d . U . . .
Sn2 Sn 0.69699(2) 0.07323(4) -0.06207(2) 0.08900(17) Uani 1 1 d . U . . .
Sn3 Sn 0.500000 0.02191(5) -0.13556(2) 0.0966(2) Uani 1 2 d S TU P C .
Sn4 Sn 0.56933(2) 0.14407(3) -0.09741(2) 0.08796(17) Uani 1 1 d . U . . .
Sn5 Sn 0.61480(2) -0.05093(3) -0.08824(2) 0.08544(16) Uani 1 1 d . U . . .
O1 O 0.58938(12) -0.0711(3) -0.04429(6) 0.0839(10) Uani 1 1 d . U . . .
O2 O 0.66641(12) 0.0500(3) -0.02158(6) 0.0839(10) Uani 1 1 d . U . . .
O3 O 0.67978(13) -0.0576(3) -0.06460(7) 0.0911(11) Uani 1 1 d . U . . .
O4 O 0.500000 0.1460(5) -0.11780(10) 0.0973(16) Uani 1 2 d S TU P . .
O5 O 0.62904(13) 0.0789(3) -0.08046(7) 0.0884(10) Uani 1 1 d . U . . .
O6 O 0.55590(13) 0.0138(3) -0.10565(7) 0.0890(10) Uani 1 1 d . U . . .
O7 O 0.54059(13) 0.1320(3) -0.05514(7) 0.0899(11) Uani 1 1 d . U . . .
O8 O 0.76868(14) 0.0186(4) -0.04878(9) 0.1080(13) Uani 1 1 d . U . . .
O9 O 0.74659(15) -0.0877(4) -0.01968(9) 0.1048(13) Uani 1 1 d . U . . .
O10 O 0.72425(16) 0.0539(4) -0.10551(8) 0.1081(13) Uani 1 1 d . U . . .
O11 O 0.66434(15) -0.0292(4) -0.12471(7) 0.1055(13) Uani 1 1 d . U . . .
O12 O 0.60500(16) 0.1482(4) -0.13971(8) 0.1112(13) Uani 1 1 d . U . . .
O13 O 0.55158(18) 0.0733(4) -0.16629(8) 0.1204(15) Uani 1 1 d . U . . .
O14 O 0.7201(3) -0.0692(5) -0.22608(11) 0.167(3) Uani 1 1 d D U . . .
H14C H 0.692848 -0.096455 -0.226194 0.251 Uiso 1 1 d R U . . .
O15 O 0.9002(4) -0.2342(8) 0.0085(3) 0.310(5) Uani 1 1 d D U . . .
H15C H 0.878166 -0.258924 0.018503 0.465 Uiso 1 1 d R U . . .
O16 O 0.8356(3) 0.1259(6) -0.18536(13) 0.206(3) Uani 1 1 d D U . . .
H16D H 0.844438 0.162050 -0.172716 0.309 Uiso 1 1 d R U . . .
O17 O 0.6120(3) 0.1028(7) -0.26525(11) 0.221(4) Uani 1 1 d D U . . .
H17E H 0.583803 0.079966 -0.267850 0.332 Uiso 1 1 d R U . . .
O18 O 0.7324(3) 0.2501(6) -0.20959(15) 0.198(3) Uani 1 1 d D U . . .
H18E H 0.745385 0.267465 -0.194145 0.297 Uiso 1 1 d R U . . .
O19 O 0.9522(3) 0.0103(7) -0.0505(3) 0.268(5) Uani 1 1 d D U . . .
H19 H 0.945830 0.059367 -0.059127 0.402 Uiso 1 1 d R U . . .
C1 C 0.6564(3) -0.2191(5) -0.01763(15) 0.1099(19) Uani 1 1 d D U . . .
H1A H 0.653188 -0.232837 0.002434 0.132 Uiso 1 1 calc R U . . .
H1B H 0.625737 -0.234949 -0.026879 0.132 Uiso 1 1 calc R U . . .
C2 C 0.6972(4) -0.2732(7) -0.0299(2) 0.161(3) Uani 1 1 d D U . . .
H2A H 0.728189 -0.260092 -0.020529 0.193 Uiso 1 1 calc R U . . .
H2B H 0.700876 -0.261310 -0.050117 0.193 Uiso 1 1 calc R U . . .
C3 C 0.6834(5) -0.3694(8) -0.0253(3) 0.226(5) Uani 1 1 d D U . . .
H3A H 0.659545 -0.388391 -0.039337 0.271 Uiso 1 1 calc R U . . .
H3B H 0.669584 -0.378035 -0.006408 0.271 Uiso 1 1 calc R U . . .
C4 C 0.7326(7) -0.4193(11) -0.0286(5) 0.358(9) Uani 1 1 d D U . . .
H4A H 0.726838 -0.480043 -0.025898 0.537 Uiso 1 1 calc R U . . .
H4B H 0.745785 -0.409563 -0.047265 0.537 Uiso 1 1 calc R U . . .
H4C H 0.755758 -0.399275 -0.014552 0.537 Uiso 1 1 calc R U . . .
C5 C 0.7235(3) 0.1988(6) -0.05948(18) 0.136(2) Uani 1 1 d D U . . .
H5A H 0.696519 0.236823 -0.064651 0.163 Uiso 1 1 calc R U . . .
H5B H 0.730764 0.209790 -0.039576 0.163 Uiso 1 1 calc R U . . .
C6 C 0.7676(5) 0.2277(8) -0.0762(3) 0.210(4) Uani 1 1 d D U . . .
H6A H 0.762189 0.214437 -0.096106 0.252 Uiso 1 1 calc R U . . .
H6B H 0.796122 0.194947 -0.069887 0.252 Uiso 1 1 calc R U . . .
C7 C 0.7791(7) 0.3252(9) -0.0733(4) 0.268(6) Uani 1 1 d D U . . .
H7A H 0.805690 0.340400 -0.086186 0.322 Uiso 1 1 calc R U . . .
H7B H 0.750245 0.358493 -0.078635 0.322 Uiso 1 1 calc R U . . .
C8 C 0.7938(9) 0.3482(12) -0.0433(4) 0.339(9) Uani 1 1 d D U . . .
H8A H 0.800722 0.409048 -0.042209 0.508 Uiso 1 1 calc R U . . .
H8B H 0.767354 0.334208 -0.030529 0.508 Uiso 1 1 calc R U . . .
H8C H 0.822743 0.316133 -0.038072 0.508 Uiso 1 1 calc R U . . .
C9 C 0.500000 -0.1042(9) -0.1547(2) 0.129(3) Uani 1 2 d DS TU P . .
H9A H 0.523018 -0.139743 -0.144061 0.155 Uiso 0.25 1 calc R U P A -1
H9B H 0.467458 -0.128820 -0.151868 0.155 Uiso 0.25 1 calc R U P A -1
H9C H 0.520121 -0.101620 -0.171752 0.155 Uiso 0.25 1 calc R U P B -2
H9D H 0.516032 -0.143785 -0.141615 0.155 Uiso 0.25 1 calc R U P B -2
C10 C 0.5126(9) -0.114(2) -0.1860(3) 0.138(5) Uani 0.25 1 d D U P C -1
H10A H 0.546415 -0.133039 -0.188253 0.166 Uiso 0.25 1 calc R U P C -1
H10B H 0.509060 -0.058369 -0.195680 0.166 Uiso 0.25 1 calc R U P C -1
C11 C 0.4771(11) -0.1797(16) -0.1986(5) 0.152(6) Uani 0.25 1 d D U P C -1
H11A H 0.495623 -0.223889 -0.208667 0.182 Uiso 0.25 1 calc R U P C -1
H11B H 0.458808 -0.207463 -0.183416 0.182 Uiso 0.25 1 calc R U P C -1
C12 C 0.4414(12) -0.136(3) -0.2190(8) 0.179(9) Uani 0.25 1 d D U P C -1
H12A H 0.419385 -0.179032 -0.226725 0.268 Uiso 0.25 1 calc R U P C -1
H12B H 0.422798 -0.093307 -0.209001 0.268 Uiso 0.25 1 calc R U P C -1
H12C H 0.459551 -0.109705 -0.234210 0.268 Uiso 0.25 1 calc R U P C -1
C10B C 0.4500(8) -0.143(2) -0.1628(6) 0.152(5) Uani 0.25 1 d D U P C -2
H10C H 0.453588 -0.204317 -0.165933 0.183 Uiso 0.25 1 calc R U P C -2
H10D H 0.426953 -0.134259 -0.147240 0.183 Uiso 0.25 1 calc R U P C -2
C11B C 0.4301(10) -0.101(2) -0.1893(6) 0.148(5) Uani 0.25 1 d D U P C -2
H11C H 0.456982 -0.086594 -0.202118 0.178 Uiso 0.25 1 calc R U P C -2
H11D H 0.413136 -0.047437 -0.184403 0.178 Uiso 0.25 1 calc R U P C -2
C12B C 0.3943(13) -0.162(3) -0.2040(7) 0.184(9) Uani 0.25 1 d D U P C -2
H12D H 0.381534 -0.135793 -0.220928 0.277 Uiso 0.25 1 calc R U P C -2
H12E H 0.411288 -0.214827 -0.208993 0.277 Uiso 0.25 1 calc R U P C -2
H12F H 0.367559 -0.175775 -0.191325 0.277 Uiso 0.25 1 calc R U P C -2
C13 C 0.5865(4) 0.2787(6) -0.09234(18) 0.140(2) Uani 1 1 d D U . . .
H13A H 0.620749 0.286551 -0.097811 0.167 Uiso 1 1 calc R U . . .
H13B H 0.566698 0.310615 -0.105952 0.167 Uiso 1 1 calc R U . . .
C14 C 0.5798(6) 0.3200(7) -0.0642(2) 0.210(4) Uani 1 1 d D U . . .
H14A H 0.599849 0.289920 -0.050280 0.252 Uiso 1 1 calc R U . . .
H14B H 0.545576 0.314477 -0.058517 0.252 Uiso 1 1 calc R U . . .
C15 C 0.5941(7) 0.4168(8) -0.0644(4) 0.257(6) Uani 1 1 d D U . . .
H15A H 0.629603 0.424965 -0.064761 0.309 Uiso 1 1 calc R U . . .
H15B H 0.579154 0.447697 -0.080137 0.309 Uiso 1 1 calc R U . . .
C16 C 0.5717(9) 0.4435(12) -0.0355(4) 0.367(10) Uani 1 1 d D U . . .
H16A H 0.577574 0.503938 -0.032302 0.551 Uiso 1 1 calc R U . . .
H16B H 0.536779 0.432833 -0.035761 0.551 Uiso 1 1 calc R U . . .
H16C H 0.586653 0.410359 -0.020561 0.551 Uiso 1 1 calc R U . . .
C17 C 0.6012(3) -0.1783(6) -0.10116(16) 0.125(2) Uani 1 1 d D U . . .
H17A H 0.596818 -0.174784 -0.121631 0.150 Uiso 0.5 1 calc R U P D -1
H17B H 0.632300 -0.208241 -0.098291 0.150 Uiso 0.5 1 calc R U P D -1
H17C H 0.581699 -0.206577 -0.086572 0.150 Uiso 0.5 1 calc R U P E -2
H17D H 0.581519 -0.176730 -0.118394 0.150 Uiso 0.5 1 calc R U P E -2
C18 C 0.5630(6) -0.2401(9) -0.0914(3) 0.134(3) Uani 0.5 1 d D U P F -1
H18A H 0.530437 -0.217330 -0.095424 0.161 Uiso 0.5 1 calc R U P F -1
H18B H 0.565870 -0.249180 -0.071042 0.161 Uiso 0.5 1 calc R U P F -1
C19 C 0.5705(7) -0.3244(10) -0.1070(5) 0.178(5) Uani 0.5 1 d D U P F -1
H19A H 0.592211 -0.315351 -0.123129 0.214 Uiso 0.5 1 calc R U P F -1
H19B H 0.585963 -0.366036 -0.094355 0.214 Uiso 0.5 1 calc R U P F -1
C20 C 0.5218(8) -0.3590(14) -0.1171(6) 0.238(9) Uani 0.5 1 d D U P F -1
H20A H 0.526985 -0.412660 -0.126981 0.356 Uiso 0.5 1 calc R U P F -1
H20B H 0.500577 -0.368587 -0.101063 0.356 Uiso 0.5 1 calc R U P F -1
H20C H 0.506813 -0.318009 -0.129776 0.356 Uiso 0.5 1 calc R U P F -1
C18B C 0.6459(5) -0.2323(10) -0.1067(4) 0.154(4) Uani 0.5 1 d D U P F -2
H18C H 0.662038 -0.246194 -0.088880 0.185 Uiso 0.5 1 calc R U P F -2
H18D H 0.668992 -0.200317 -0.118485 0.185 Uiso 0.5 1 calc R U P F -2
C19B C 0.6307(7) -0.3149(12) -0.1218(5) 0.184(5) Uani 0.5 1 d D U P F -2
H19C H 0.620399 -0.302895 -0.141186 0.221 Uiso 0.5 1 calc R U P F -2
H19D H 0.603817 -0.342974 -0.111801 0.221 Uiso 0.5 1 calc R U P F -2
C20B C 0.6770(9) -0.3717(14) -0.1215(7) 0.251(9) Uani 0.5 1 d D U P F -2
H20D H 0.669995 -0.425656 -0.130797 0.376 Uiso 0.5 1 calc R U P F -2
H20E H 0.703186 -0.342636 -0.131370 0.376 Uiso 0.5 1 calc R U P F -2
H20F H 0.686711 -0.382457 -0.102174 0.376 Uiso 0.5 1 calc R U P F -2
C21 C 0.7035(2) 0.0138(6) -0.12551(12) 0.1088(17) Uani 1 1 d . U . . .
C22 C 0.7300(3) 0.0182(6) -0.15417(12) 0.1200(19) Uani 1 1 d . U . . .
C23 C 0.7705(3) 0.0705(6) -0.15659(14) 0.136(2) Uani 1 1 d . U . . .
H23A H 0.781546 0.103710 -0.141361 0.164 Uiso 1 1 calc R U . . .
C24 C 0.7946(3) 0.0719(7) -0.18308(16) 0.153(3) Uani 1 1 d D U . . .
C25 C 0.7784(3) 0.0278(7) -0.20547(15) 0.151(3) Uani 1 1 d . U . . .
H25A H 0.794649 0.031039 -0.222874 0.182 Uiso 1 1 calc R U . . .
C26 C 0.7377(3) -0.0219(7) -0.20246(13) 0.143(2) Uani 1 1 d D U . . .
C27 C 0.7114(3) -0.0292(7) -0.17662(13) 0.130(2) Uani 1 1 d . U . . .
H27A H 0.683391 -0.063670 -0.174857 0.156 Uiso 1 1 calc R U . . .
C28 C 0.5899(3) 0.1210(6) -0.16224(11) 0.1147(18) Uani 1 1 d . U . . .
C29 C 0.6200(3) 0.1426(5) -0.18928(13) 0.128(2) Uani 1 1 d . U . . .
C30 C 0.6633(3) 0.1893(6) -0.18594(16) 0.143(2) Uani 1 1 d . U . . .
H30A H 0.674168 0.209031 -0.168314 0.171 Uiso 1 1 calc R U . . .
C31 C 0.6892(3) 0.2043(8) -0.21105(18) 0.161(3) Uani 1 1 d D U . . .
C32 C 0.6734(4) 0.1815(8) -0.2358(2) 0.180(3) Uani 1 1 d . U . . .
H32A H 0.691382 0.197790 -0.251820 0.216 Uiso 1 1 calc R U . . .
C33 C 0.6294(3) 0.1321(7) -0.23971(13) 0.157(3) Uani 1 1 d D U . . .
C34 C 0.6020(3) 0.1120(7) -0.21505(14) 0.148(2) Uani 1 1 d . U . . .
H34A H 0.573201 0.079544 -0.216008 0.177 Uiso 1 1 calc R U . . .
C35 C 0.7776(2) -0.0437(6) -0.03331(16) 0.1079(18) Uani 1 1 d . U . . .
C36 C 0.8299(2) -0.0682(6) -0.02980(16) 0.150(3) Uani 1 1 d D U . . .
C37 C 0.8665(3) -0.0160(6) -0.0421(2) 0.156(3) Uani 1 1 d D U . . .
H37A H 0.858510 0.034450 -0.051813 0.187 Uiso 1 1 calc R U . . .
C38 C 0.9155(3) -0.0427(7) -0.0390(3) 0.182(3) Uani 1 1 d D U . . .
C39 C 0.9282(3) -0.1158(8) -0.0234(3) 0.202(4) Uani 1 1 d D U . . .
H39A H 0.961225 -0.130100 -0.020859 0.243 Uiso 1 1 calc R U . . .
C40 C 0.8913(4) -0.1680(8) -0.0114(3) 0.201(4) Uani 1 1 d D U . . .
C41 C 0.8413(3) -0.1422(7) -0.0144(2) 0.172(3) Uani 1 1 d D U . . .
H41A H 0.816351 -0.174683 -0.006026 0.206 Uiso 1 1 calc R U . . .
C42 C 0.54430(17) -0.0874(4) -0.03154(9) 0.0748(13) Uani 1 1 d . U . . .
C43 C 0.54464(16) -0.1060(4) -0.00273(9) 0.0739(13) Uani 1 1 d . U . . .
H43 H 0.574364 -0.112166 0.006951 0.089 Uiso 1 1 calc R U . . .
C44 C 0.500000 0.1154(6) -0.01164(13) 0.0728(17) Uani 1 2 d S TU P . .
C45 C 0.500000 -0.0757(6) -0.04625(13) 0.0744(17) Uani 1 2 d S TU P . .
H45 H 0.499998 -0.060603 -0.065420 0.089 Uiso 1 2 calc R U P . .
C46 C 0.500000 0.1270(6) -0.04278(12) 0.0784(18) Uani 1 2 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Sn1 O3 79.47(16) . . ?
O2 Sn1 O2 75.60(17) . 4 ?
O3 Sn1 O2 153.1(2) . 4 ?
O2 Sn1 C1 170.6(2) . . ?
O3 Sn1 C1 107.4(2) . . ?
O2 Sn1 C1 98.6(2) 4 . ?
O2 Sn1 O9 91.98(17) . . ?
O3 Sn1 O9 83.02(15) . . ?
O2 Sn1 O9 87.94(14) 4 . ?
C1 Sn1 O9 95.2(2) . . ?
O2 Sn1 O1 85.61(14) . . ?
O3 Sn1 O1 72.88(13) . . ?
O2 Sn1 O1 114.55(12) 4 . ?
C1 Sn1 O1 90.3(2) . . ?
O9 Sn1 O1 155.82(13) . . ?
O2 Sn1 Sn2 40.84(9) . . ?
O3 Sn1 Sn2 40.20(13) . . ?
O2 Sn1 Sn2 113.12(13) 4 . ?
C1 Sn1 Sn2 147.08(18) . . ?
O9 Sn1 Sn2 78.08(13) . . ?
O1 Sn1 Sn2 84.56(10) . . ?
O2 Sn1 Sn1 38.29(8) . 4 ?
O3 Sn1 Sn1 117.12(14) . 4 ?
O2 Sn1 Sn1 37.31(13) 4 4 ?
C1 Sn1 Sn1 135.52(19) . 4 ?
O9 Sn1 Sn1 89.83(13) . 4 ?
O1 Sn1 Sn1 102.66(10) . 4 ?
Sn2 Sn1 Sn1 77.13(2) . 4 ?
O5 Sn2 O3 79.34(17) . . ?
O5 Sn2 C5 107.4(3) . . ?
O3 Sn2 C5 172.7(3) . . ?
O5 Sn2 O2 91.96(13) . . ?
O3 Sn2 O2 78.29(16) . . ?
C5 Sn2 O2 104.1(3) . . ?
O5 Sn2 O10 85.20(15) . . ?
O3 Sn2 O10 83.69(17) . . ?
C5 Sn2 O10 93.7(3) . . ?
O2 Sn2 O10 161.97(19) . . ?
O5 Sn2 O8 158.80(19) . . ?
O3 Sn2 O8 80.90(18) . . ?
C5 Sn2 O8 92.0(3) . . ?
O2 Sn2 O8 91.49(15) . . ?
O10 Sn2 O8 85.07(17) . . ?
O5 Sn2 Sn1 92.86(12) . . ?
O3 Sn2 Sn1 40.15(9) . . ?
C5 Sn2 Sn1 140.1(2) . . ?
O2 Sn2 Sn1 39.68(13) . . ?
O10 Sn2 Sn1 122.56(14) . . ?
O8 Sn2 Sn1 76.72(13) . . ?
O5 Sn2 Sn5 39.68(13) . . ?
O3 Sn2 Sn5 40.11(10) . . ?
C5 Sn2 Sn5 146.0(3) . . ?
O2 Sn2 Sn5 88.29(11) . . ?
O10 Sn2 Sn5 78.16(13) . . ?
O8 Sn2 Sn5 119.59(15) . . ?
Sn1 Sn2 Sn5 65.752(17) . . ?
O6 Sn3 O6 94.12(19) . 8_655 ?
O6 Sn3 O4 77.57(16) . . ?
O6 Sn3 O4 77.57(16) 8_655 . ?
O6 Sn3 C9 103.2(2) . . ?
O6 Sn3 C9 103.2(2) 8_655 . ?
O4 Sn3 C9 178.8(3) . . ?
O6 Sn3 O13 161.7(2) . 8_655 ?
O6 Sn3 O13 90.09(16) 8_655 8_655 ?
O4 Sn3 O13 85.94(19) . 8_655 ?
C9 Sn3 O13 93.1(3) . 8_655 ?
O6 Sn3 O13 90.09(16) . . ?
O6 Sn3 O13 161.7(2) 8_655 . ?
O4 Sn3 O13 85.94(19) . . ?
C9 Sn3 O13 93.1(3) . . ?
O13 Sn3 O13 80.7(2) 8_655 . ?
O6 Sn3 Sn4 39.50(13) . . ?
O6 Sn3 Sn4 94.89(11) 8_655 . ?
O4 Sn3 Sn4 40.36(6) . . ?
C9 Sn3 Sn4 140.16(12) . . ?
O13 Sn3 Sn4 122.36(16) 8_655 . ?
O13 Sn3 Sn4 77.15(14) . . ?
O6 Sn3 Sn4 94.90(11) . 8_655 ?
O6 Sn3 Sn4 39.50(13) 8_655 8_655 ?
O4 Sn3 Sn4 40.36(6) . 8_655 ?
C9 Sn3 Sn4 140.16(12) . 8_655 ?
O13 Sn3 Sn4 77.15(14) 8_655 8_655 ?
O13 Sn3 Sn4 122.36(16) . 8_655 ?
Sn4 Sn3 Sn4 71.65(2) . 8_655 ?
O5 Sn4 O6 74.76(16) . . ?
O5 Sn4 O4 151.6(2) . . ?
O6 Sn4 O4 76.9(2) . . ?
O5 Sn4 C13 105.1(3) . . ?
O6 Sn4 C13 175.1(3) . . ?
O4 Sn4 C13 103.3(3) . . ?
O5 Sn4 O7 83.42(14) . . ?
O6 Sn4 O7 91.41(16) . . ?
O4 Sn4 O7 95.62(15) . . ?
C13 Sn4 O7 93.5(3) . . ?
O5 Sn4 O12 91.00(15) . . ?
O6 Sn4 O12 86.41(17) . . ?
O4 Sn4 O12 88.95(16) . . ?
C13 Sn4 O12 88.7(3) . . ?
O7 Sn4 O12 174.37(17) . . ?
O5 Sn4 Sn3 112.75(13) . . ?
O6 Sn4 Sn3 39.21(10) . . ?
O4 Sn4 Sn3 39.98(19) . . ?
C13 Sn4 Sn3 139.4(3) . . ?
O7 Sn4 Sn3 104.67(11) . . ?
O12 Sn4 Sn3 76.80(13) . . ?
O5 Sn4 Sn5 37.64(13) . . ?
O6 Sn4 Sn5 37.12(10) . . ?
O4 Sn4 Sn5 114.02(19) . . ?
C13 Sn4 Sn5 142.5(3) . . ?
O7 Sn4 Sn5 86.27(13) . . ?
O12 Sn4 Sn5 88.86(14) . . ?
Sn3 Sn4 Sn5 75.70(2) . . ?
O6 Sn5 O5 75.12(16) . . ?
O6 Sn5 C17 101.9(3) . . ?
O5 Sn5 C17 173.3(2) . . ?
O6 Sn5 O3 153.23(19) . . ?
O5 Sn5 O3 78.31(17) . . ?
C17 Sn5 O3 104.8(3) . . ?
O6 Sn5 O1 101.49(13) . . ?
O5 Sn5 O1 91.75(14) . . ?
C17 Sn5 O1 94.8(2) . . ?
O3 Sn5 O1 76.00(13) . . ?
O6 Sn5 O11 95.16(15) . . ?
O5 Sn5 O11 82.86(16) . . ?
C17 Sn5 O11 91.4(3) . . ?
O3 Sn5 O11 84.62(14) . . ?
O1 Sn5 O11 160.57(14) . . ?
O6 Sn5 Sn2 113.77(13) . . ?
O5 Sn5 Sn2 38.75(10) . . ?
C17 Sn5 Sn2 143.2(2) . . ?
O3 Sn5 Sn2 40.00(14) . . ?
O1 Sn5 Sn2 86.72(10) . . ?
O11 Sn5 Sn2 77.38(12) . . ?
O6 Sn5 Sn4 37.72(13) . . ?
O5 Sn5 Sn4 37.41(10) . . ?
C17 Sn5 Sn4 139.4(2) . . ?
O3 Sn5 Sn4 115.62(13) . . ?
O1 Sn5 Sn4 97.80(11) . . ?
O11 Sn5 Sn4 89.23(14) . . ?
Sn2 Sn5 Sn4 76.12(2) . . ?
C42 O1 Sn5 135.1(3) . . ?
C42 O1 Sn1 125.3(3) . . ?
Sn5 O1 Sn1 98.83(13) . . ?
Sn1 O2 Sn1 104.40(17) . 4 ?
Sn1 O2 Sn2 99.49(16) . . ?
Sn1 O2 Sn2 146.5(2) 4 . ?
Sn2 O3 Sn1 99.64(16) . . ?
Sn2 O3 Sn5 99.89(18) . . ?
Sn1 O3 Sn5 112.18(16) . . ?
Sn3 O4 Sn4 99.7(2) . . ?
Sn3 O4 Sn4 99.7(2) . 8_655 ?
Sn4 O4 Sn4 126.0(2) . 8_655 ?
Sn2 O5 Sn4 153.3(3) . . ?
Sn2 O5 Sn5 101.58(19) . . ?
Sn4 O5 Sn5 104.95(16) . . ?
Sn5 O6 Sn4 105.16(17) . . ?
Sn5 O6 Sn3 150.3(2) . . ?
Sn4 O6 Sn3 101.28(18) . . ?
C46 O7 Sn4 139.3(3) . . ?
C35 O8 Sn2 129.7(4) . . ?
C35 O9 Sn1 128.8(5) . . ?
C21 O10 Sn2 127.7(4) . . ?
C21 O11 Sn5 128.4(4) . . ?
C28 O12 Sn4 128.8(4) . . ?
C28 O13 Sn3 129.3(3) . . ?
C26 O14 H14C 123.7 . . ?
C40 O15 H15C 124.9 . . ?
C24 O16 H16D 124.4 . . ?
C33 O17 H17E 125.1 . . ?
C31 O18 H18E 124.1 . . ?
C38 O19 H19 123.0 . . ?
C2 C1 Sn1 114.8(6) . . ?
C2 C1 H1A 108.6 . . ?
Sn1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Sn1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 107.6(8) . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 104.8(12) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn2 121.7(7) . . ?
C6 C5 H5A 106.9 . . ?
Sn2 C5 H5A 106.9 . . ?
C6 C5 H5B 106.9 . . ?
Sn2 C5 H5B 106.9 . . ?
H5A C5 H5B 106.7 . . ?
C5 C6 C7 114.0(10) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 111.5(11) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Sn3 119.5(14) . . ?
C10B C9 Sn3 117.2(16) . . ?
C10 C9 H9A 107.4 . . ?
Sn3 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
Sn3 C9 H9B 107.4 . . ?
H9A C9 H9B 107.0 . . ?
C10B C9 H9C 108.0 . . ?
Sn3 C9 H9C 108.0 . . ?
C10B C9 H9D 108.0 . . ?
Sn3 C9 H9D 108.0 . . ?
H9C C9 H9D 107.2 . . ?
C9 C10 C11 107.3(13) . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C10 110.6(14) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11B C10B C9 110.9(13) . . ?
C11B C10B H10C 109.5 . . ?
C9 C10B H10C 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C9 C10B H10D 109.5 . . ?
H10C C10B H10D 108.0 . . ?
C10B C11B C12B 109.4(14) . . ?
C10B C11B H11C 109.8 . . ?
C12B C11B H11C 109.8 . . ?
C10B C11B H11D 109.8 . . ?
C12B C11B H11D 109.8 . . ?
H11C C11B H11D 108.2 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14 C13 Sn4 119.5(7) . . ?
C14 C13 H13A 107.5 . . ?
Sn4 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
Sn4 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C13 C14 C15 112.6(9) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 99.0(10) . . ?
C16 C15 H15A 112.0 . . ?
C14 C15 H15A 112.0 . . ?
C16 C15 H15B 112.0 . . ?
C14 C15 H15B 112.0 . . ?
H15A C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Sn5 129.8(7) . . ?
C18B C17 Sn5 115.7(8) . . ?
C18 C17 H17A 104.8 . . ?
Sn5 C17 H17A 104.8 . . ?
C18 C17 H17B 104.8 . . ?
Sn5 C17 H17B 104.8 . . ?
H17A C17 H17B 105.8 . . ?
C18B C17 H17C 108.3 . . ?
Sn5 C17 H17C 108.3 . . ?
C18B C17 H17D 108.3 . . ?
Sn5 C17 H17D 108.3 . . ?
H17C C17 H17D 107.4 . . ?
C17 C18 C19 108.3(11) . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 C18 110.1(12) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18B C19B 109.4(11) . . ?
C17 C18B H18C 109.8 . . ?
C19B C18B H18C 109.8 . . ?
C17 C18B H18D 109.8 . . ?
C19B C18B H18D 109.8 . . ?
H18C C18B H18D 108.2 . . ?
C18B C19B C20B 104.9(12) . . ?
C18B C19B H19C 110.8 . . ?
C20B C19B H19C 110.8 . . ?
C18B C19B H19D 110.8 . . ?
C20B C19B H19D 110.8 . . ?
H19C C19B H19D 108.8 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O10 C21 O11 128.1(5) . . ?
O10 C21 C22 115.2(6) . . ?
O11 C21 C22 116.6(6) . . ?
C23 C22 C27 123.0(6) . . ?
C23 C22 C21 118.5(6) . . ?
C27 C22 C21 118.5(7) . . ?
C22 C23 C24 117.2(7) . . ?
C22 C23 H23A 121.4 . . ?
C24 C23 H23A 121.4 . . ?
C25 C24 O16 120.7(7) . . ?
C25 C24 C23 122.5(8) . . ?
O16 C24 C23 116.7(8) . . ?
C24 C25 C26 118.7(6) . . ?
C24 C25 H25A 120.7 . . ?
C26 C25 H25A 120.7 . . ?
C25 C26 O14 119.2(6) . . ?
C25 C26 C27 123.2(7) . . ?
O14 C26 C27 117.6(7) . . ?
C22 C27 C26 115.4(7) . . ?
C22 C27 H27A 122.3 . . ?
C26 C27 H27A 122.3 . . ?
O12 C28 O13 127.0(5) . . ?
O12 C28 C29 117.6(7) . . ?
O13 C28 C29 115.4(6) . . ?
C30 C29 C34 124.9(6) . . ?
C30 C29 C28 117.8(7) . . ?
C34 C29 C28 117.2(7) . . ?
C31 C30 C29 114.7(8) . . ?
C31 C30 H30A 122.6 . . ?
C29 C30 H30A 122.6 . . ?
C32 C31 O18 118.1(8) . . ?
C32 C31 C30 123.4(9) . . ?
O18 C31 C30 118.4(8) . . ?
C31 C32 C33 122.6(7) . . ?
C31 C32 H32A 118.7 . . ?
C33 C32 H32A 118.7 . . ?
O17 C33 C34 117.8(9) . . ?
O17 C33 C32 125.3(7) . . ?
C34 C33 C32 116.9(8) . . ?
C33 C34 C29 117.2(9) . . ?
C33 C34 H34A 121.4 . . ?
C29 C34 H34A 121.4 . . ?
O8 C35 O9 126.3(6) . . ?
O8 C35 C36 117.2(7) . . ?
O9 C35 C36 116.5(7) . . ?
C41 C36 C37 121.9(7) . . ?
C41 C36 C35 119.0(7) . . ?
C37 C36 C35 119.1(7) . . ?
C36 C37 C38 117.5(7) . . ?
C36 C37 H37A 121.3 . . ?
C38 C37 H37A 121.3 . . ?
C39 C38 O19 120.3(9) . . ?
C39 C38 C37 121.8(8) . . ?
O19 C38 C37 117.7(8) . . ?
C38 C39 C40 120.3(8) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 O15 124.3(10) . . ?
C39 C40 C41 118.6(8) . . ?
O15 C40 C41 115.8(10) . . ?
C36 C41 C40 119.8(8) . . ?
C36 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 O1 117.1(4) . . ?
C43 C42 C45 121.1(4) . . ?
O1 C42 C45 121.5(4) . . ?
C42 C43 C44 119.3(4) . 5_655 ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 5_655 . ?
C43 C44 C43 120.6(6) 4 5_655 ?
C43 C44 C46 119.6(3) 4 . ?
C43 C44 C46 119.6(3) 5_655 . ?
C42 C45 C42 118.5(6) . 8_655 ?
C42 C45 H45 120.7 . . ?
C42 C45 H45 120.7 8_655 . ?
O7 C46 O7 124.0(6) . 8_655 ?
O7 C46 C44 118.0(3) . . ?
O7 C46 C44 118.0(3) 8_655 . ?
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 O2 2.056(5) . ?
Sn1 O3 2.077(3) . ?
Sn1 O2 2.101(3) 4 ?
Sn1 C1 2.131(8) . ?
Sn1 O9 2.175(4) . ?
Sn1 O1 2.348(3) . ?
Sn1 Sn2 3.1756(8) . ?
Sn1 Sn1 3.2847(10) 4 ?
Sn2 O5 2.036(4) . ?
Sn2 O3 2.079(5) . ?
Sn2 C5 2.074(9) . ?
Sn2 O2 2.105(3) . ?
Sn2 O10 2.190(4) . ?
Sn2 O8 2.209(4) . ?
Sn2 Sn5 3.1868(7) . ?
Sn3 O6 2.070(3) . ?
Sn3 O6 2.070(3) 8_655 ?
Sn3 O4 2.093(7) . ?
Sn3 C9 2.146(12) . ?
Sn3 O13 2.160(4) 8_655 ?
Sn3 O13 2.160(4) . ?
Sn3 Sn4 3.2105(8) . ?
Sn3 Sn4 3.2105(8) 8_655 ?
Sn4 O5 2.066(4) . ?
Sn4 O6 2.082(5) . ?
Sn4 O4 2.109(2) . ?
Sn4 C13 2.146(9) . ?
Sn4 O7 2.140(3) . ?
Sn4 O12 2.210(4) . ?
Sn4 Sn5 3.2855(9) . ?
Sn5 O6 2.054(4) . ?
Sn5 O5 2.077(5) . ?
Sn5 C17 2.093(8) . ?
Sn5 O3 2.084(4) . ?
Sn5 O1 2.198(3) . ?
Sn5 O11 2.202(3) . ?
O1 C42 1.384(5) . ?
O7 C46 1.246(4) . ?
O8 C35 1.231(9) . ?
O9 C35 1.258(8) . ?
O10 C21 1.258(8) . ?
O11 C21 1.253(8) . ?
O12 C28 1.210(8) . ?
O13 C28 1.287(9) . ?
O14 C26 1.412(7) . ?
O14 H14C 0.8500 . ?
O15 C40 1.406(8) . ?
O15 H15C 0.8500 . ?
O16 C24 1.393(7) . ?
O16 H16D 0.8500 . ?
O17 C33 1.366(8) . ?
O17 H17E 0.8498 . ?
O18 C31 1.369(8) . ?
O18 H18E 0.8500 . ?
O19 C38 1.396(8) . ?
O19 H19 0.8782 . ?
C1 C2 1.502(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.550(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.549(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.496(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.546(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.505(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.518(10) . ?
C9 C10B 1.527(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 C11 1.524(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.515(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10B C11B 1.506(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.526(10) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13 C14 1.478(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.546(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.540(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.481(9) . ?
C17 C18B 1.493(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.507(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.502(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18B C19B 1.517(9) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.530(10) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21 C22 1.526(7) . ?
C22 C23 1.368(11) . ?
C22 C27 1.380(11) . ?
C23 C24 1.406(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.329(12) . ?
C25 C26 1.351(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.412(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.546(7) . ?
C29 C30 1.387(12) . ?
C29 C34 1.387(11) . ?
C30 C31 1.392(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.289(14) . ?
C32 C33 1.428(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.409(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.474(9) . ?
C36 C41 1.390(8) . ?
C36 C37 1.403(7) . ?
C37 C38 1.399(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.391(8) . ?
C39 C40 1.403(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.419(8) . ?
C41 H41A 0.9300 . ?
C42 C43 1.383(6) . ?
C42 C45 1.397(6) . ?
C43 C44 1.393(5) 5_655 ?
C43 H43 0.9300 . ?
C44 C46 1.473(8) . ?
C45 H45 0.9300 . ?
