#------------------------------------------------------------------------------
#$Date: 2015-11-28 09:34:52 +0200 (Sat, 28 Nov 2015) $
#$Revision: 170587 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/33/7223365.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_7223365
loop_
_publ_author_name
'Hong, Min'
'Yang, Yuanguang'
'Li, Chuan'
'Chang, Guoliang'
'Li, Dacheng'
'Li, Chenzhong'
_publ_section_title
;
 Studies of effect of molecular structure and alkyl groups bound with
 tin(IV) on their cytotoxicity of organotin(IV) 2-phenyl-4-selenazole
 carboxylates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18445B
_journal_year                    2015
_chemical_formula_sum            'C144 H192 N8 O20 Se6 Sn8'
_chemical_formula_weight         3778.34
_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
_audit_update_record
;
2015-04-25 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.0770(10)
_cell_angle_beta                 92.2830(10)
_cell_angle_gamma                112.183(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8180(12)
_cell_length_b                   14.5201(14)
_cell_length_c                   23.081(2)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.839
_cell_measurement_theta_min      2.5705
_cell_volume                     3949.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.2341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20077
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.326
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         13721
_refine_ls_number_restraints     1993
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.1361
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3662
_refine_ls_wR_factor_ref         0.4255
_reflns_number_gt                4341
_reflns_number_total             13721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18445b2.cif
_cod_data_source_block           111212f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3949.7(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7223365
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
Sn1 Sn 0.50002(14) 0.11062(12) 0.52431(8) 0.0712(6) Uani 1 1 d .
Sn2 Sn 0.71573(14) 0.12897(13) 0.43186(8) 0.0741(6) Uani 1 1 d .
Sn3 Sn 0.61466(15) 0.57990(14) 0.03825(8) 0.0795(6) Uani 1 1 d .
Sn4 Sn 0.56011(17) 0.33159(14) 0.06226(8) 0.0854(7) Uani 1 1 d .
Se1 Se 0.8363(3) -0.2453(3) 0.28059(17) 0.1275(13) Uani 1 1 d U
Se2 Se 0.9056(3) 0.5552(2) 0.43058(17) 0.1266(13) Uani 1 1 d U
Se3 Se 0.9193(5) 0.3987(4) 0.2379(2) 0.0889(16) Uani 0.50 1 d PU
Se4 Se 0.0968(6) -0.0896(4) -0.0382(3) 0.124(2) Uani 0.50 1 d PU
O1 O 0.8513(16) 0.0647(15) 0.3528(8) 0.104(5) Uani 1 1 d U
O2 O 0.6971(15) -0.0250(13) 0.4001(8) 0.094(3) Uani 1 1 d U
O3 O 0.5982(11) 0.0516(10) 0.4666(5) 0.056(3) Uani 1 1 d U
O4 O 0.6384(14) 0.2330(14) 0.4868(7) 0.090(3) Uani 1 1 d U
O5 O 0.5999(18) 0.3613(15) 0.5162(9) 0.119(6) Uani 1 1 d U
O6 O 0.831(2) 0.6306(19) 0.1418(9) 0.130(6) Uani 1 1 d U
O7 O 0.6945(17) 0.4953(14) 0.0944(8) 0.106(4) Uani 1 1 d U
O8 O 0.5159(14) 0.4238(12) 0.0250(7) 0.085(3) Uani 1 1 d U
O9 O 0.4089(18) 0.2352(16) 0.0128(9) 0.125(4) Uani 1 1 d U
O10 O 0.448(2) 0.1244(17) 0.0537(11) 0.146(6) Uani 1 1 d U
N1 N 0.705(2) -0.199(2) 0.3580(11) 0.110(4) Uani 1 1 d U
N2 N 0.825(2) 0.3602(17) 0.4419(10) 0.096(4) Uani 1 1 d U
N3 N 0.765(2) 0.3643(19) 0.1508(10) 0.106(4) Uani 1 1 d U
N4 N 0.215(2) 0.1062(19) -0.0474(13) 0.137(5) Uani 1 1 d U
C1 C 0.5836(18) -0.3966(15) 0.3840(8) 0.113(5) Uani 1 1 d GU
H1 H 0.5763 -0.3420 0.4051 0.136 Uiso 1 1 calc R
C2 C 0.5195(16) -0.4932(18) 0.3959(8) 0.119(5) Uani 1 1 d GU
H2 H 0.4693 -0.5032 0.4249 0.143 Uiso 1 1 calc R
C3 C 0.5304(17) -0.5747(13) 0.3643(10) 0.127(6) Uani 1 1 d GU
H3 H 0.4876 -0.6393 0.3722 0.153 Uiso 1 1 calc R
C4 C 0.6054(19) -0.5597(14) 0.3209(9) 0.125(6) Uani 1 1 d GU
H4 H 0.6127 -0.6142 0.2998 0.151 Uiso 1 1 calc R
C5 C 0.6695(16) -0.4631(17) 0.3090(8) 0.121(5) Uani 1 1 d GU
H5 H 0.7196 -0.4530 0.2800 0.145 Uiso 1 1 calc R
C6 C 0.6585(16) -0.3815(13) 0.3406(9) 0.111(4) Uani 1 1 d GU
C7 C 0.721(3) -0.274(2) 0.3331(13) 0.108(4) Uani 1 1 d U
C8 C 0.849(2) -0.117(2) 0.3006(12) 0.102(5) Uani 1 1 d U
H8 H 0.9006 -0.0609 0.2861 0.123 Uiso 1 1 calc R
C9 C 0.777(3) -0.113(2) 0.3374(13) 0.100(4) Uani 1 1 d U
C10 C 0.775(3) -0.015(2) 0.3652(13) 0.096(4) Uani 1 1 d U
C11 C 0.9947(15) 0.3116(14) 0.3734(9) 0.109(4) Uani 1 1 d GU
H11 H 0.9267 0.2575 0.3743 0.131 Uiso 1 1 calc R
C12 C 1.086(2) 0.2971(13) 0.3494(8) 0.123(5) Uani 1 1 d GU
H12 H 1.0788 0.2334 0.3342 0.147 Uiso 1 1 calc R
C13 C 1.1876(16) 0.3780(18) 0.3480(9) 0.129(6) Uani 1 1 d GU
H13 H 1.2486 0.3683 0.3320 0.155 Uiso 1 1 calc R
C14 C 1.1981(15) 0.4733(14) 0.3706(9) 0.130(6) Uani 1 1 d GU
H14 H 1.2661 0.5274 0.3697 0.156 Uiso 1 1 calc R
C15 C 1.107(2) 0.4878(12) 0.3946(8) 0.119(5) Uani 1 1 d GU
H15 H 1.1140 0.5516 0.4098 0.143 Uiso 1 1 calc R
C16 C 1.0053(16) 0.4069(17) 0.3960(8) 0.112(4) Uani 1 1 d GU
C17 C 0.912(3) 0.424(2) 0.4178(13) 0.107(4) Uani 1 1 d U
C18 C 0.767(2) 0.487(2) 0.4627(13) 0.108(5) Uani 1 1 d U
H18 H 0.7161 0.5168 0.4734 0.130 Uiso 1 1 calc R
C19 C 0.750(3) 0.391(2) 0.4680(13) 0.101(4) Uani 1 1 d U
C20 C 0.661(3) 0.327(2) 0.4902(13) 0.096(4) Uani 1 1 d U
C21 C 0.371(2) 0.139(2) 0.4808(9) 0.100(5) Uani 1 1 d DU
H21A H 0.3008 0.1065 0.4986 0.120 Uiso 1 1 calc R
H21B H 0.3886 0.2101 0.4850 0.120 Uiso 1 1 calc R
C22 C 0.355(2) 0.101(2) 0.4179(10) 0.113(5) Uani 1 1 d DU
H22A H 0.3213 0.0290 0.4118 0.135 Uiso 1 1 calc R
H22B H 0.4263 0.1246 0.3999 0.135 Uiso 1 1 calc R
C23 C 0.262(3) 0.155(2) 0.3900(11) 0.133(7) Uani 1 1 d DU
H23A H 0.2133 0.1648 0.4191 0.159 Uiso 1 1 calc R
H23B H 0.3025 0.2180 0.3748 0.159 Uiso 1 1 calc R
C24 C 0.197(3) 0.074(3) 0.3424(14) 0.172(11) Uani 1 1 d DU
H24A H 0.2425 0.0783 0.3099 0.258 Uiso 1 1 calc R
H24B H 0.1289 0.0822 0.3303 0.258 Uiso 1 1 calc R
H24C H 0.1787 0.0101 0.3566 0.258 Uiso 1 1 calc R
C25 C 0.566(2) 0.158(2) 0.6082(11) 0.097(5) Uani 1 1 d U
H25A H 0.5313 0.2027 0.6236 0.117 Uiso 1 1 calc R
H25B H 0.5383 0.0993 0.6293 0.117 Uiso 1 1 calc R
C26 C 0.689(3) 0.208(2) 0.6251(13) 0.117(6) Uani 1 1 d U
H26A H 0.7253 0.1657 0.6075 0.140 Uiso 1 1 calc R
H26B H 0.7163 0.2697 0.6070 0.140 Uiso 1 1 calc R
C27 C 0.730(3) 0.233(2) 0.6867(13) 0.122(7) Uani 1 1 d U
H27A H 0.7297 0.1725 0.7019 0.147 Uiso 1 1 calc R
H27B H 0.6776 0.2541 0.7076 0.147 Uiso 1 1 calc R
C28 C 0.858(4) 0.321(3) 0.7012(18) 0.206(15) Uani 1 1 d U
H28A H 0.9112 0.3006 0.6810 0.309 Uiso 1 1 calc R
H28B H 0.8777 0.3300 0.7425 0.309 Uiso 1 1 calc R
H28C H 0.8587 0.3821 0.6886 0.309 Uiso 1 1 calc R
C29 C 0.659(2) 0.173(2) 0.3579(11) 0.097(4) Uani 1 1 d U
H29A H 0.6253 0.2204 0.3707 0.116 Uiso 1 1 calc R
H29B H 0.7239 0.2084 0.3374 0.116 Uiso 1 1 calc R
C30 C 0.573(2) 0.093(2) 0.3144(12) 0.103(5) Uani 1 1 d U
H30A H 0.6075 0.0476 0.2989 0.124 Uiso 1 1 calc R
H30B H 0.5089 0.0546 0.3345 0.124 Uiso 1 1 calc R
C31 C 0.534(3) 0.133(2) 0.2655(13) 0.117(6) Uani 1 1 d U
H31A H 0.5973 0.1682 0.2440 0.140 Uiso 1 1 calc R
H31B H 0.5023 0.1803 0.2808 0.140 Uiso 1 1 calc R
C32 C 0.444(3) 0.051(3) 0.2237(15) 0.152(10) Uani 1 1 d U
H32A H 0.4717 0.0004 0.2109 0.228 Uiso 1 1 calc R
H32B H 0.4263 0.0795 0.1905 0.228 Uiso 1 1 calc R
H32C H 0.3764 0.0210 0.2434 0.228 Uiso 1 1 calc R
C33 C 0.858(2) 0.1715(19) 0.4883(11) 0.096(4) Uani 1 1 d DU
H33A H 0.9203 0.2153 0.4688 0.115 Uiso 1 1 calc R
H33B H 0.8474 0.2119 0.5215 0.115 Uiso 1 1 calc R
C34 C 0.8959(19) 0.0941(16) 0.5121(11) 0.109(5) Uani 1 1 d DU
H34A H 0.8398 0.0583 0.5376 0.131 Uiso 1 1 calc R
H34B H 0.8933 0.0463 0.4794 0.131 Uiso 1 1 calc R
C35 C 1.001(2) 0.124(2) 0.5425(11) 0.126(7) Uani 1 1 d DU
H35A H 1.0156 0.0638 0.5469 0.151 Uiso 1 1 calc R
H35B H 0.9951 0.1519 0.5813 0.151 Uiso 1 1 calc R
C36 C 1.107(2) 0.199(2) 0.5193(14) 0.143(9) Uani 1 1 d DU
H36A H 1.0932 0.1991 0.4781 0.215 Uiso 1 1 calc R
H36B H 1.1695 0.1794 0.5263 0.215 Uiso 1 1 calc R
H36C H 1.1233 0.2643 0.5389 0.215 Uiso 1 1 calc R
C37 C 0.8172(16) 0.1632(16) 0.2059(8) 0.124(5) Uani 1 1 d GU
H37 H 0.8757 0.2027 0.2333 0.149 Uiso 1 1 calc R
C38 C 0.7847(19) 0.0598(17) 0.1996(9) 0.130(5) Uani 1 1 d GU
H38 H 0.8214 0.0302 0.2227 0.157 Uiso 1 1 calc R
C39 C 0.697(2) 0.0007(12) 0.1586(10) 0.135(6) Uani 1 1 d GU
H39 H 0.6755 -0.0685 0.1543 0.162 Uiso 1 1 calc R
C40 C 0.6422(16) 0.0449(16) 0.1241(8) 0.133(5) Uani 1 1 d GU
H40 H 0.5837 0.0053 0.0967 0.159 Uiso 1 1 calc R
C41 C 0.6748(18) 0.1483(17) 0.1305(8) 0.123(5) Uani 1 1 d GU
H41 H 0.6380 0.1779 0.1074 0.148 Uiso 1 1 calc R
C42 C 0.7622(18) 0.2074(12) 0.1714(9) 0.116(4) Uani 1 1 d GU
C43 C 0.795(3) 0.307(2) 0.1824(13) 0.112(4) Uani 1 1 d U
C44 C 0.886(3) 0.496(2) 0.2108(13) 0.120(5) Uani 1 1 d U
H44 H 0.9175 0.5618 0.2278 0.144 Uiso 1 1 calc R
C45 C 0.810(3) 0.464(3) 0.1620(13) 0.111(5) Uani 1 1 d U
C46 C 0.781(3) 0.546(3) 0.1351(15) 0.117(5) Uani 1 1 d U
C47 C -0.068(2) -0.0322(13) -0.1256(11) 0.150(6) Uani 1 1 d GU
H47 H -0.0831 -0.0953 -0.1139 0.180 Uiso 1 1 calc R
C48 C -0.1482(16) -0.0158(15) -0.1611(11) 0.155(6) Uani 1 1 d GU
H48 H -0.2168 -0.0680 -0.1732 0.186 Uiso 1 1 calc R
C49 C -0.1258(18) 0.0786(18) -0.1784(10) 0.146(7) Uani 1 1 d GU
H49 H -0.1794 0.0895 -0.2022 0.175 Uiso 1 1 calc R
C50 C -0.023(2) 0.1566(13) -0.1603(11) 0.149(6) Uani 1 1 d GU
H50 H -0.0084 0.2198 -0.1720 0.178 Uiso 1 1 calc R
C51 C 0.0567(16) 0.1403(15) -0.1248(11) 0.142(6) Uani 1 1 d GU
H51 H 0.1252 0.1925 -0.1127 0.171 Uiso 1 1 calc R
C52 C 0.0343(19) 0.0459(18) -0.1075(11) 0.145(5) Uani 1 1 d GU
C53 C 0.108(3) 0.034(2) -0.0669(16) 0.139(5) Uani 1 1 d U
C54 C 0.232(3) -0.027(2) 0.0007(15) 0.133(5) Uani 1 1 d U
H54 H 0.2709 -0.0605 0.0196 0.160 Uiso 1 1 calc R
C55 C 0.273(3) 0.072(2) -0.0001(16) 0.134(5) Uani 1 1 d U
C56 C 0.382(3) 0.147(3) 0.0241(15) 0.124(5) Uani 1 1 d U
C57 C 0.578(3) 0.658(2) 0.1142(13) 0.122(5) Uani 1 1 d U
H57A H 0.6490 0.6989 0.1363 0.146 Uiso 1 1 calc R
H57B H 0.5447 0.7031 0.1009 0.146 Uiso 1 1 calc R
C58 C 0.507(3) 0.599(2) 0.1514(14) 0.122(6) Uani 1 1 d U
H58A H 0.5351 0.5481 0.1609 0.146 Uiso 1 1 calc R
H58B H 0.4328 0.5641 0.1308 0.146 Uiso 1 1 calc R
C59 C 0.492(3) 0.656(3) 0.2114(14) 0.136(8) Uani 1 1 d U
H59A H 0.5590 0.6751 0.2381 0.163 Uiso 1 1 calc R
H59B H 0.4796 0.7161 0.2040 0.163 Uiso 1 1 calc R
C60 C 0.391(3) 0.584(3) 0.2368(16) 0.164(11) Uani 1 1 d U
H60A H 0.3265 0.5622 0.2088 0.247 Uiso 1 1 calc R
H60B H 0.3753 0.6161 0.2715 0.247 Uiso 1 1 calc R
H60C H 0.4063 0.5268 0.2461 0.247 Uiso 1 1 calc R
C61 C 0.751(2) 0.632(2) -0.0125(13) 0.121(5) Uani 1 1 d DU
H61A H 0.7203 0.6148 -0.0529 0.145 Uiso 1 1 calc R
H61B H 0.7804 0.7048 -0.0055 0.145 Uiso 1 1 calc R
C62 C 0.849(2) 0.604(3) -0.0084(14) 0.141(6) Uani 1 1 d DU
H62A H 0.8224 0.5335 -0.0024 0.169 Uiso 1 1 calc R
H62B H 0.8975 0.6414 0.0260 0.169 Uiso 1 1 calc RD
C63 C 0.922(2) 0.619(3) -0.0603(13) 0.155(8) Uani 1 1 d DU
H63A H 0.9120 0.6699 -0.0819 0.186 Uiso 1 1 calc R
H63B H 0.8975 0.5570 -0.0863 0.186 Uiso 1 1 calc R
C64 C 1.0463(18) 0.651(3) -0.0392(16) 0.209(12) Uani 1 1 d DU
H64A H 1.0744 0.7181 -0.0205 0.314 Uiso 1 1 calc RD
H64B H 1.0891 0.6471 -0.0720 0.314 Uiso 1 1 calc R
H64C H 1.0537 0.6068 -0.0120 0.314 Uiso 1 1 calc R
C65 C 0.499(2) 0.316(2) 0.1482(12) 0.121(5) Uani 1 1 d DU
H65A H 0.5055 0.2576 0.1632 0.146 Uiso 1 1 calc R
H65B H 0.5419 0.3746 0.1749 0.146 Uiso 1 1 calc R
C66 C 0.375(2) 0.303(3) 0.1412(12) 0.130(6) Uani 1 1 d DU
H66A H 0.3335 0.2463 0.1126 0.156 Uiso 1 1 calc R
H66B H 0.3693 0.3624 0.1280 0.156 Uiso 1 1 calc R
C67 C 0.323(2) 0.284(3) 0.2044(13) 0.151(8) Uani 1 1 d DU
H67A H 0.3182 0.2196 0.2151 0.181 Uiso 1 1 calc R
H67B H 0.3708 0.3359 0.2344 0.181 Uiso 1 1 calc R
C68 C 0.206(2) 0.288(3) 0.1971(14) 0.158(11) Uani 1 1 d DU
H68A H 0.1948 0.3264 0.2305 0.237 Uiso 1 1 calc R
H68B H 0.1497 0.2211 0.1937 0.237 Uiso 1 1 calc R
H68C H 0.2001 0.3186 0.1626 0.237 Uiso 1 1 calc R
C69 C 0.686(2) 0.312(2) 0.0121(13) 0.122(5) Uani 1 1 d U
H69A H 0.7316 0.3757 -0.0005 0.146 Uiso 1 1 calc R
H69B H 0.7344 0.2916 0.0368 0.146 Uiso 1 1 calc R
C70 C 0.638(3) 0.231(3) -0.0445(14) 0.140(6) Uani 1 1 d U
H70A H 0.5979 0.1646 -0.0329 0.168 Uiso 1 1 calc R
H70B H 0.5867 0.2477 -0.0693 0.168 Uiso 1 1 calc R
C71 C 0.735(3) 0.232(3) -0.0751(13) 0.142(8) Uani 1 1 d U
H71A H 0.7990 0.2562 -0.0464 0.171 Uiso 1 1 calc R
H71B H 0.7216 0.1634 -0.0884 0.171 Uiso 1 1 calc R
C72 C 0.768(3) 0.288(3) -0.1236(18) 0.174(11) Uani 1 1 d U
H72A H 0.8099 0.2589 -0.1478 0.261 Uiso 1 1 calc R
H72B H 0.8156 0.3560 -0.1099 0.261 Uiso 1 1 calc R
H72C H 0.7027 0.2862 -0.1459 0.261 Uiso 1 1 calc R
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'
Se Se -0.0929 2.2259 '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
C25 Sn1 C21 128.0(10) . .
C25 Sn1 O3 116.3(8) . .
C21 Sn1 O3 114.2(7) . .
C25 Sn1 O3 98.9(9) . 2_656
C21 Sn1 O3 97.6(9) . 2_656
O3 Sn1 O3 83.9(5) . 2_656
C25 Sn1 O4 94.4(9) . .
C21 Sn1 O4 93.7(9) . .
O3 Sn1 O4 67.8(6) . .
O3 Sn1 O4 151.6(6) 2_656 .
O3 Sn2 C33 108.7(9) . .
O3 Sn2 C29 109.3(9) . .
C33 Sn2 C29 139.8(11) . .
O3 Sn2 O2 75.9(6) . .
C33 Sn2 O2 100.3(8) . .
C29 Sn2 O2 101.2(8) . .
O3 Sn2 O4 71.1(6) . .
C33 Sn2 O4 93.6(8) . .
C29 Sn2 O4 86.5(8) . .
O2 Sn2 O4 146.8(7) . .
C61 Sn3 O8 116.5(10) . .
C61 Sn3 O8 98.0(9) . 2_665
O8 Sn3 O8 79.5(6) . 2_665
C61 Sn3 C57 127.9(13) . .
O8 Sn3 C57 114.5(10) . .
O8 Sn3 C57 100.9(9) 2_665 .
C61 Sn3 O7 94.8(9) . .
O8 Sn3 O7 69.9(6) . .
O8 Sn3 O7 149.4(7) 2_665 .
C57 Sn3 O7 92.8(10) . .
C61 Sn3 Sn3 112.3(9) . 2_665
O8 Sn3 Sn3 40.1(4) . 2_665
O8 Sn3 Sn3 39.3(4) 2_665 2_665
C57 Sn3 Sn3 113.0(9) . 2_665
O7 Sn3 Sn3 110.0(5) . 2_665
O8 Sn4 C69 104.9(10) . .
O8 Sn4 O9 78.2(8) . .
C69 Sn4 O9 102.1(9) . .
O8 Sn4 C65 110.8(9) . .
C69 Sn4 C65 141.6(11) . .
O9 Sn4 C65 98.3(9) . .
O8 Sn4 O7 72.2(7) . .
C69 Sn4 O7 87.0(9) . .
O9 Sn4 O7 150.4(7) . .
C65 Sn4 O7 91.0(9) . .
C8 Se1 C7 82.8(14) . .
C18 Se2 C17 84.8(14) . .
C44 Se3 C43 85.7(14) . .
C54 Se4 C53 90.0(15) . .
C10 O2 Sn2 105.4(18) . .
Sn2 O3 Sn1 123.4(6) . .
Sn2 O3 Sn1 140.5(6) . 2_656
Sn1 O3 Sn1 96.1(5) . 2_656
C20 O4 Sn1 130(2) . .
C20 O4 Sn2 132(2) . .
Sn1 O4 Sn2 97.7(7) . .
C46 O7 Sn3 120.5(19) . .
C46 O7 Sn4 142(2) . .
Sn3 O7 Sn4 96.5(7) . .
Sn4 O8 Sn3 121.2(8) . .
Sn4 O8 Sn3 138.1(9) . 2_665
Sn3 O8 Sn3 100.5(6) . 2_665
C56 O9 Sn4 111(2) . .
C7 N1 C9 109(3) . .
C17 N2 C19 121(3) . .
C43 N3 C45 122(3) . .
C53 N4 C55 112(3) . .
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 126.4(19) . .
C1 C6 C7 113.6(19) . .
N1 C7 C6 127(3) . .
N1 C7 Se1 116(3) . .
C6 C7 Se1 116.8(19) . .
C9 C8 Se1 111(3) . .
C9 C8 H8 124.4 . .
Se1 C8 H8 124.4 . .
C8 C9 N1 121(3) . .
C8 C9 C10 122(3) . .
N1 C9 C10 116(3) . .
O1 C10 O2 129(3) . .
O1 C10 C9 117(3) . .
O2 C10 C9 114(3) . .
C12 C11 C16 120.0 . .
C12 C11 H11 120.0 . .
C16 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 C17 119(2) . .
C11 C16 C17 121(2) . .
N2 C17 C16 128(3) . .
N2 C17 Se2 108(2) . .
C16 C17 Se2 124(2) . .
C19 C18 Se2 112(2) . .
C19 C18 H18 124.2 . .
Se2 C18 H18 124.2 . .
C20 C19 C18 124(3) . .
C20 C19 N2 121(3) . .
C18 C19 N2 114(3) . .
O5 C20 O4 119(3) . .
O5 C20 C19 118(3) . .
O4 C20 C19 123(3) . .
C22 C21 Sn1 112.2(17) . .
C22 C21 H21A 109.2 . .
Sn1 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
Sn1 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 102.5(19) . .
C21 C22 H22A 111.3 . .
C23 C22 H22A 111.3 . .
C21 C22 H22B 111.3 . .
C23 C22 H22B 111.3 . .
H22A C22 H22B 109.2 . .
C24 C23 C22 99(2) . .
C24 C23 H23A 111.9 . .
C22 C23 H23A 111.9 . .
C24 C23 H23B 111.9 . .
C22 C23 H23B 111.9 . .
H23A C23 H23B 109.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 Sn1 123(2) . .
C26 C25 H25A 106.5 . .
Sn1 C25 H25A 106.5 . .
C26 C25 H25B 106.5 . .
Sn1 C25 H25B 106.5 . .
H25A C25 H25B 106.5 . .
C27 C26 C25 120(3) . .
C27 C26 H26A 107.3 . .
C25 C26 H26A 107.3 . .
C27 C26 H26B 107.3 . .
C25 C26 H26B 107.3 . .
H26A C26 H26B 106.9 . .
C26 C27 C28 116(3) . .
C26 C27 H27A 108.3 . .
C28 C27 H27A 108.3 . .
C26 C27 H27B 108.3 . .
C28 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 Sn2 118.5(19) . .
C30 C29 H29A 107.7 . .
Sn2 C29 H29A 107.7 . .
C30 C29 H29B 107.7 . .
Sn2 C29 H29B 107.7 . .
H29A C29 H29B 107.1 . .
C31 C30 C29 114(3) . .
C31 C30 H30A 108.8 . .
C29 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
C29 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C30 C31 C32 113(3) . .
C30 C31 H31A 109.0 . .
C32 C31 H31A 109.0 . .
C30 C31 H31B 109.0 . .
C32 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 Sn2 120.9(16) . .
C34 C33 H33A 107.1 . .
Sn2 C33 H33A 107.1 . .
C34 C33 H33B 107.1 . .
Sn2 C33 H33B 107.1 . .
H33A C33 H33B 106.8 . .
C35 C34 C33 120.1(15) . .
C35 C34 H34A 107.3 . .
C33 C34 H34A 107.3 . .
C35 C34 H34B 107.3 . .
C33 C34 H34B 107.3 . .
H34A C34 H34B 106.9 . .
C34 C35 C36 120.7(15) . .
C34 C35 H35A 107.1 . .
C36 C35 H35A 107.1 . .
C34 C35 H35B 107.1 . .
C36 C35 H35B 107.1 . .
H35A C35 H35B 106.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 120.0 . .
C38 C37 H37 120.0 . .
C42 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 124(2) . .
C43 C42 C37 116(2) . .
C41 C42 C37 120.0 . .
N3 C43 C42 126(3) . .
N3 C43 Se3 106(2) . .
C42 C43 Se3 127(2) . .
C45 C44 Se3 114(2) . .
C45 C44 H44 123.0 . .
Se3 C44 H44 123.0 . .
N3 C45 C44 112(3) . .
N3 C45 C46 131(3) . .
C44 C45 C46 116(3) . .
O6 C46 O7 127(3) . .
O6 C46 C45 128(4) . .
O7 C46 C45 104(3) . .
C48 C47 C52 120.0 . .
C48 C47 H47 120.0 . .
C52 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C53 C52 C51 119(2) . .
C53 C52 C47 121(2) . .
C51 C52 C47 120.0 . .
C52 C53 N4 125(3) . .
C52 C53 Se4 126(2) . .
N4 C53 Se4 108(2) . .
C55 C54 Se4 113(3) . .
C55 C54 H54 123.5 . .
Se4 C54 H54 123.5 . .
C54 C55 C56 129(3) . .
C54 C55 N4 114(3) . .
C56 C55 N4 114(3) . .
O10 C56 O9 120(3) . .
O10 C56 C55 121(3) . .
O9 C56 C55 119(3) . .
C58 C57 Sn3 116(2) . .
C58 C57 H57A 108.3 . .
Sn3 C57 H57A 108.3 . .
C58 C57 H57B 108.3 . .
Sn3 C57 H57B 108.3 . .
H57A C57 H57B 107.4 . .
C57 C58 C59 116(3) . .
C57 C58 H58A 108.3 . .
C59 C58 H58A 108.3 . .
C57 C58 H58B 108.3 . .
C59 C58 H58B 108.3 . .
H58A C58 H58B 107.4 . .
C60 C59 C58 106(3) . .
C60 C59 H59A 110.5 . .
C58 C59 H59A 110.5 . .
C60 C59 H59B 110.5 . .
C58 C59 H59B 110.5 . .
H59A C59 H59B 108.7 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 Sn3 124(2) . .
C62 C61 H61A 106.5 . .
Sn3 C61 H61A 106.5 . .
C62 C61 H61B 106.5 . .
Sn3 C61 H61B 106.5 . .
H61A C61 H61B 106.5 . .
C61 C62 C63 117(2) . .
C61 C62 H62A 108.1 . .
C63 C62 H62A 108.1 . .
C61 C62 H62B 108.1 . .
C63 C62 H62B 108.1 . .
H62A C62 H62B 107.3 . .
C62 C63 C64 110(2) . .
C62 C63 H63A 109.6 . .
C64 C63 H63A 109.6 . .
C62 C63 H63B 109.6 . .
C64 C63 H63B 109.6 . .
H63A C63 H63B 108.2 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 Sn4 106.3(18) . .
C66 C65 H65A 110.5 . .
Sn4 C65 H65A 110.5 . .
C66 C65 H65B 110.5 . .
Sn4 C65 H65B 110.5 . .
H65A C65 H65B 108.7 . .
C65 C66 C67 108(2) . .
C65 C66 H66A 110.1 . .
C67 C66 H66A 110.1 . .
C65 C66 H66B 110.1 . .
C67 C66 H66B 110.1 . .
H66A C66 H66B 108.4 . .
C68 C67 C66 106(2) . .
C68 C67 H67A 110.6 . .
C66 C67 H67A 110.6 . .
C68 C67 H67B 110.6 . .
C66 C67 H67B 110.6 . .
H67A C67 H67B 108.7 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 Sn4 114.8(17) . .
C70 C69 H69A 108.6 . .
Sn4 C69 H69A 108.6 . .
C70 C69 H69B 108.6 . .
Sn4 C69 H69B 108.6 . .
H69A C69 H69B 107.6 . .
C71 C70 C69 107(3) . .
C71 C70 H70A 110.4 . .
C69 C70 H70A 110.4 . .
C71 C70 H70B 110.4 . .
C69 C70 H70B 110.4 . .
H70A C70 H70B 108.6 . .
C72 C71 C70 122(3) . .
C72 C71 H71A 106.8 . .
C70 C71 H71A 106.8 . .
C72 C71 H71B 106.8 . .
C70 C71 H71B 106.8 . .
H71A C71 H71B 106.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C25 2.03(2) .
Sn1 C21 2.09(2) .
Sn1 O3 2.199(12) .
Sn1 O3 2.247(14) 2_656
Sn1 O4 2.251(18) .
Sn2 O3 1.775(14) .
Sn2 C33 2.05(2) .
Sn2 C29 2.07(3) .
Sn2 O2 2.210(17) .
Sn2 O4 2.401(17) .
Sn3 C61 2.08(3) .
Sn3 O8 2.124(17) .
Sn3 O8 2.159(15) 2_665
Sn3 C57 2.17(3) .
Sn3 O7 2.316(18) .
Sn3 Sn3 3.294(4) 2_665
Sn4 O8 1.894(15) .
Sn4 C69 2.11(3) .
Sn4 O9 2.12(2) .
Sn4 C65 2.16(3) .
Sn4 O7 2.38(2) .
Se1 C8 1.83(3) .
Se1 C7 1.90(3) .
Se2 C18 1.90(3) .
Se2 C17 1.94(3) .
Se3 C44 1.77(3) .
Se3 C43 1.97(3) .
Se4 C54 1.79(3) .
Se4 C53 1.93(4) .
O1 C10 1.27(3) .
O2 C10 1.28(3) .
O3 Sn1 2.247(14) 2_656
O4 C20 1.28(3) .
O5 C20 1.22(3) .
O6 C46 1.14(4) .
O7 C46 1.36(4) .
O8 Sn3 2.159(15) 2_665
O9 C56 1.24(3) .
O10 C56 1.22(4) .
N1 C7 1.28(3) .
N1 C9 1.38(4) .
N2 C17 1.33(3) .
N2 C19 1.35(3) .
N3 C43 1.31(3) .
N3 C45 1.34(3) .
N4 C53 1.40(4) .
N4 C55 1.52(4) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.49(3) .
C8 C9 1.29(3) .
C8 H8 0.9300 .
C9 C10 1.52(4) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.41(3) .
C18 C19 1.35(4) .
C18 H18 0.9300 .
C19 C20 1.32(4) .
C21 C22 1.481(17) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.78(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.495(18) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.49(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.46(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.65(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.52(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.47(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.53(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.518(16) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.391(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.530(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.3900 .
C37 C42 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 C43 1.34(3) .
C44 C45 1.39(4) .
C44 H44 0.9300 .
C45 C46 1.54(4) .
C47 C48 1.3900 .
C47 C52 1.3900 .
C47 H47 0.9300 .
C48 C49 1.3900 .
C48 H48 0.9300 .
C49 C50 1.3900 .
C49 H49 0.9300 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.37(4) .
C54 C55 1.34(4) .
C54 H54 0.9300 .
C55 C56 1.47(4) .
C57 C58 1.39(4) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.61(4) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.51(4) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.471(18) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.52(4) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.532(17) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 C66 1.525(17) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.63(4) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.528(18) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.61(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.441(19) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.42(4) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
