#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:51:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716226.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_7716226
loop_
_publ_author_name
'Cui, Yibo'
'Cao, Jindong'
'Lin, Jiawei'
'Li, Chunxiao'
'Yao, Jiyong'
'Liu, Kunjie'
'Hou, An'
'Guo, Zhongnan'
'Zhao, Jing'
'Liu, Quanlin'
_publ_section_title
;
 Advancing nonlinear optics: discovery and characterization of new
 non-centrosymmetric phenazine-based halides.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10235
_journal_page_last               10243
_journal_paper_doi               10.1039/d4dt01096e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C58 H126 N6 O26 Sn12'
_chemical_formula_weight         2747.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2jb5qs
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.987(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7280(3)
_cell_length_b                   19.9953(4)
_cell_length_c                   15.4998(3)
_cell_measurement_reflns_used    23396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.0080
_cell_measurement_theta_min      3.2370
_cell_volume                     4520.27(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.267
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    18.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         3.637
_refine_diff_density_min         -2.915
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     971
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0867
_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)+(0.1114P)²+130.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7869
_reflns_number_total             9963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01096e2.cif
_cod_data_source_block           1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716226--7716228.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716226
_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.70399(6) 0.44807(5) 0.51404(6) 0.0412(2) Uani 1 1 d D . . . .
Sn2 Sn 0.39511(6) 0.48865(5) 0.67027(6) 0.0398(2) Uani 1 1 d D . . . .
Sn3 Sn 0.53446(7) 0.34031(5) 0.40051(6) 0.0424(2) Uani 1 1 d . . . . .
Sn4 Sn 0.61644(7) 0.51470(6) 0.71299(6) 0.0486(3) Uani 1 1 d D . . . .
Sn5 Sn 0.3425(6) 0.3992(5) 0.4492(6) 0.0370(9) Uani 0.74(6) 1 d . . P A 1
Sn5B Sn 0.3506(13) 0.3889(14) 0.472(4) 0.040(5) Uani 0.26(6) 1 d . . P A 2
Sn6 Sn 0.54192(8) 0.36795(5) 0.63338(6) 0.0479(3) Uani 1 1 d D . . . .
O1 O 0.7002(7) 0.5148(5) 0.6146(7) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.3253(6) 0.4610(5) 0.5505(6) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.6536(7) 0.3724(6) 0.5727(6) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.4948(7) 0.5215(6) 0.7707(6) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.4183(8) 0.3844(5) 0.6930(8) 0.056(3) Uani 1 1 d . . . . .
O6 O 0.6263(8) 0.4109(7) 0.7467(7) 0.059(3) Uani 1 1 d . . . . .
O7 O 0.5176(7) 0.4696(5) 0.6227(6) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.6192(6) 0.4218(4) 0.4007(6) 0.0352(18) Uani 1 1 d . . . . .
O9 O 0.4184(7) 0.3934(5) 0.3528(6) 0.046(2) Uani 1 1 d . . . . .
O10 O 0.4628(7) 0.3527(5) 0.5113(7) 0.047(2) Uani 1 1 d . . . . .
O11 O 0.4384(9) 0.2966(7) 0.1391(7) 0.062(3) Uani 1 1 d . . . . .
O12 O 0.5292(7) 0.3225(5) 0.2627(6) 0.048(2) Uani 1 1 d . . . . .
N1 N 0.2856(10) 0.1672(7) 0.2844(9) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.2970(10) 0.2108(7) 0.1476(8) 0.054(3) Uani 1 1 d . . . . .
H2C H 0.251420 0.184462 0.126266 0.064 Uiso 1 1 calc R U . . .
H2D H 0.322337 0.237556 0.112700 0.064 Uiso 1 1 calc R U . . .
N3 N 0.4261(10) 0.2518(6) 0.3572(8) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.8432(13) 0.4351(18) 0.4976(12) 0.098(7) Uani 0.90(2) 1 d D U P B 1
H1A H 0.851737 0.386926 0.486536 0.118 Uiso 0.90(2) 1 calc R U P B 1
H1B H 0.852107 0.458925 0.443384 0.118 Uiso 0.90(2) 1 calc R U P B 1
C2 C 0.9188(14) 0.4553(18) 0.5642(12) 0.109(7) Uani 0.90(2) 1 d D U P B 1
H2A H 0.976150 0.436604 0.547681 0.131 Uiso 0.90(2) 1 calc R U P B 1
H2B H 0.924028 0.504659 0.561951 0.131 Uiso 0.90(2) 1 calc R U P B 1
C3 C 0.9144(13) 0.4368(19) 0.6532(12) 0.102(7) Uani 0.90(2) 1 d D U P B 1
H3A H 0.892316 0.390055 0.653374 0.122 Uiso 0.90(2) 1 calc R U P B 1
H3B H 0.867264 0.465179 0.674839 0.122 Uiso 0.90(2) 1 calc R U P B 1
C4 C 0.9982(17) 0.441(2) 0.7158(16) 0.127(9) Uani 0.90(2) 1 d D U P B 1
H4A H 0.985322 0.427443 0.773415 0.190 Uiso 0.90(2) 1 calc R U P B 1
H4B H 1.045337 0.412342 0.697128 0.190 Uiso 0.90(2) 1 calc R U P B 1
H4C H 1.020168 0.487817 0.718693 0.190 Uiso 0.90(2) 1 calc R U P B 1
C1B C 0.833(8) 0.464(8) 0.591(11) 0.105(8) Uani 0.10(2) 1 d D U P B 2
H1BA H 0.879803 0.463475 0.550628 0.126 Uiso 0.10(2) 1 calc R U P B 2
H1BB H 0.832303 0.509137 0.615587 0.126 Uiso 0.10(2) 1 calc R U P B 2
C2B C 0.865(6) 0.416(12) 0.665(8) 0.105(8) Uani 0.10(2) 1 d D U P B 2
H2BA H 0.847140 0.369302 0.647693 0.126 Uiso 0.10(2) 1 calc R U P B 2
H2BB H 0.836485 0.427593 0.716979 0.126 Uiso 0.10(2) 1 calc R U P B 2
C3B C 0.969(6) 0.422(10) 0.684(15) 0.105(8) Uani 0.10(2) 1 d D U P B 2
H3BA H 0.995141 0.427267 0.629146 0.126 Uiso 0.10(2) 1 calc R U P B 2
H3BB H 0.985765 0.461107 0.721532 0.126 Uiso 0.10(2) 1 calc R U P B 2
C4B C 1.004(10) 0.358(10) 0.730(16) 0.108(12) Uani 0.10(2) 1 d D U P B 2
H4BA H 1.071352 0.360394 0.743598 0.163 Uiso 0.10(2) 1 calc R U P B 2
H4BB H 0.977815 0.353238 0.784427 0.163 Uiso 0.10(2) 1 calc R U P B 2
H4BC H 0.987152 0.319537 0.692423 0.163 Uiso 0.10(2) 1 calc R U P B 2
C5 C 0.281(2) 0.501(2) 0.742(3) 0.068(5) Uani 0.675(17) 1 d D U P C 1
H5A H 0.224327 0.488351 0.703619 0.082 Uiso 0.675(17) 1 calc R U P C 1
H5B H 0.288653 0.468247 0.791209 0.082 Uiso 0.675(17) 1 calc R U P C 1
C6 C 0.268(2) 0.5695(15) 0.779(2) 0.071(5) Uani 0.675(17) 1 d D U P C 1
H6A H 0.250789 0.601768 0.731200 0.085 Uiso 0.675(17) 1 calc R U P C 1
H6B H 0.326012 0.584961 0.813643 0.085 Uiso 0.675(17) 1 calc R U P C 1
C7 C 0.193(2) 0.5652(13) 0.837(2) 0.074(5) Uani 0.675(17) 1 d D U P C 1
H7A H 0.133683 0.554057 0.800886 0.089 Uiso 0.675(17) 1 calc R U P C 1
H7B H 0.207211 0.529277 0.880579 0.089 Uiso 0.675(17) 1 calc R U P C 1
C8 C 0.184(2) 0.6305(15) 0.882(2) 0.085(7) Uani 0.675(17) 1 d D U P C 1
H8A H 0.135744 0.627465 0.918992 0.127 Uiso 0.675(17) 1 calc R U P C 1
H8B H 0.242665 0.641098 0.918001 0.127 Uiso 0.675(17) 1 calc R U P C 1
H8C H 0.169297 0.665824 0.838482 0.127 Uiso 0.675(17) 1 calc R U P C 1
C5B C 0.274(4) 0.494(6) 0.733(6) 0.070(6) Uani 0.325(17) 1 d D U P C 2
H5BA H 0.221024 0.505701 0.689025 0.084 Uiso 0.325(17) 1 calc R U P C 2
H5BB H 0.261330 0.448378 0.755149 0.084 Uiso 0.325(17) 1 calc R U P C 2
C6B C 0.277(4) 0.542(3) 0.808(4) 0.072(6) Uani 0.325(17) 1 d D U P C 2
H6BA H 0.279137 0.588792 0.786332 0.086 Uiso 0.325(17) 1 calc R U P C 2
H6BB H 0.333054 0.534448 0.850402 0.086 Uiso 0.325(17) 1 calc R U P C 2
C7B C 0.192(4) 0.532(3) 0.852(4) 0.076(6) Uani 0.325(17) 1 d D U P C 2
H7BA H 0.136166 0.543847 0.811791 0.091 Uiso 0.325(17) 1 calc R U P C 2
H7BB H 0.187261 0.484987 0.870270 0.091 Uiso 0.325(17) 1 calc R U P C 2
C8B C 0.201(4) 0.578(3) 0.931(3) 0.077(9) Uani 0.325(17) 1 d D U P C 2
H8BA H 0.147487 0.572538 0.961641 0.115 Uiso 0.325(17) 1 calc R U P C 2
H8BB H 0.256681 0.565694 0.971088 0.115 Uiso 0.325(17) 1 calc R U P C 2
H8BC H 0.205809 0.624298 0.912862 0.115 Uiso 0.325(17) 1 calc R U P C 2
C9 C 0.6278(11) 0.2586(9) 0.4346(12) 0.066(4) Uani 1 1 d D U . . .
C10 C 0.7250(15) 0.2693(12) 0.413(3) 0.075(5) Uani 0.675(17) 1 d D U P C 1
H10A H 0.723154 0.279807 0.350506 0.090 Uiso 0.675(17) 1 calc R U P C 1
H10B H 0.754410 0.307183 0.447492 0.090 Uiso 0.675(17) 1 calc R U P C 1
C11 C 0.7791(16) 0.2058(13) 0.4353(19) 0.074(5) Uani 0.675(17) 1 d D U P C 1
H11A H 0.791246 0.200550 0.499405 0.089 Uiso 0.675(17) 1 calc R U P C 1
H11B H 0.742603 0.166862 0.411113 0.089 Uiso 0.675(17) 1 calc R U P C 1
C12 C 0.8677(18) 0.2074(19) 0.399(3) 0.105(8) Uani 0.675(17) 1 d D U P C 1
H12A H 0.901450 0.165879 0.414456 0.157 Uiso 0.675(17) 1 calc R U P C 1
H12B H 0.855666 0.211928 0.335780 0.157 Uiso 0.675(17) 1 calc R U P C 1
H12C H 0.904249 0.245575 0.423964 0.157 Uiso 0.675(17) 1 calc R U P C 1
C10B C 0.727(2) 0.271(2) 0.422(4) 0.075(6) Uani 0.325(17) 1 d D U P C 2
H10C H 0.768704 0.254134 0.472342 0.090 Uiso 0.325(17) 1 calc R U P C 2
H10D H 0.737584 0.319678 0.415882 0.090 Uiso 0.325(17) 1 calc R U P C 2
C11B C 0.743(4) 0.235(2) 0.339(3) 0.081(6) Uani 0.325(17) 1 d D U P C 2
H11C H 0.792242 0.257332 0.312489 0.098 Uiso 0.325(17) 1 calc R U P C 2
H11D H 0.686672 0.234278 0.296648 0.098 Uiso 0.325(17) 1 calc R U P C 2
C12B C 0.772(4) 0.163(2) 0.366(3) 0.066(8) Uani 0.325(17) 1 d D U P C 2
H12D H 0.783588 0.138089 0.314229 0.099 Uiso 0.325(17) 1 calc R U P C 2
H12E H 0.828241 0.164485 0.408075 0.099 Uiso 0.325(17) 1 calc R U P C 2
H12F H 0.723145 0.141535 0.392304 0.099 Uiso 0.325(17) 1 calc R U P C 2
C13 C 0.714(4) 0.533(3) 0.829(3) 0.075(6) Uani 0.37(2) 1 d D U P D 1
H13A H 0.680584 0.541065 0.879620 0.090 Uiso 0.37(2) 1 calc R U P D 1
H13B H 0.754752 0.494575 0.841707 0.090 Uiso 0.37(2) 1 calc R U P D 1
C14 C 0.768(3) 0.595(2) 0.812(2) 0.076(6) Uani 0.37(2) 1 d D U P D 1
H14A H 0.727068 0.629477 0.782955 0.091 Uiso 0.37(2) 1 calc R U P D 1
H14B H 0.814217 0.583161 0.773750 0.091 Uiso 0.37(2) 1 calc R U P D 1
C15 C 0.816(3) 0.621(2) 0.898(3) 0.080(6) Uani 0.37(2) 1 d D U P D 1
H15A H 0.843172 0.665238 0.889774 0.096 Uiso 0.37(2) 1 calc R U P D 1
H15B H 0.770880 0.626121 0.939767 0.096 Uiso 0.37(2) 1 calc R U P D 1
C16 C 0.890(4) 0.572(3) 0.934(4) 0.083(9) Uani 0.37(2) 1 d D U P D 1
H16A H 0.920757 0.589166 0.990271 0.125 Uiso 0.37(2) 1 calc R U P D 1
H16B H 0.862109 0.528777 0.943214 0.125 Uiso 0.37(2) 1 calc R U P D 1
H16C H 0.934203 0.567788 0.893357 0.125 Uiso 0.37(2) 1 calc R U P D 1
C13B C 0.7096(17) 0.5657(16) 0.813(2) 0.072(6) Uani 0.63(2) 1 d D U P D 2
H13C H 0.717995 0.611901 0.792550 0.086 Uiso 0.63(2) 1 calc R U P D 2
H13D H 0.679090 0.568830 0.865760 0.086 Uiso 0.63(2) 1 calc R U P D 2
C14B C 0.8031(18) 0.5357(15) 0.839(2) 0.077(6) Uani 0.63(2) 1 d D U P D 2
H14C H 0.837435 0.535056 0.788392 0.092 Uiso 0.63(2) 1 calc R U P D 2
H14D H 0.797214 0.489173 0.859176 0.092 Uiso 0.63(2) 1 calc R U P D 2
C15B C 0.855(2) 0.5781(16) 0.912(2) 0.081(6) Uani 0.63(2) 1 d D U P D 2
H15C H 0.873659 0.621153 0.888997 0.097 Uiso 0.63(2) 1 calc R U P D 2
H15D H 0.814655 0.587492 0.957233 0.097 Uiso 0.63(2) 1 calc R U P D 2
C16B C 0.938(2) 0.539(2) 0.952(2) 0.096(8) Uani 0.63(2) 1 d D U P D 2
H16D H 0.972475 0.564447 0.998855 0.144 Uiso 0.63(2) 1 calc R U P D 2
H16E H 0.918248 0.496156 0.974511 0.144 Uiso 0.63(2) 1 calc R U P D 2
H16F H 0.977010 0.529678 0.906554 0.144 Uiso 0.63(2) 1 calc R U P D 2
C17 C 0.2272(16) 0.3327(11) 0.4379(14) 0.104(7) Uani 1 1 d D U . . .
H17A H 0.170961 0.360266 0.427451 0.125 Uiso 0.675(17) 1 calc R U P A 1
H17B H 0.228945 0.305076 0.385060 0.125 Uiso 0.675(17) 1 calc R U P C 1
H17C H 0.175381 0.362109 0.414983 0.125 Uiso 0.325(17) 1 calc R U P A 2
H17D H 0.234996 0.297956 0.393909 0.125 Uiso 0.325(17) 1 calc R U P C 2
C18 C 0.217(4) 0.2855(14) 0.5128(19) 0.112(8) Uani 0.675(17) 1 d D U P A 1
H18A H 0.170717 0.250793 0.493564 0.135 Uiso 0.675(17) 1 calc R U P C 1
H18B H 0.276275 0.262894 0.532299 0.135 Uiso 0.675(17) 1 calc R U P C 1
C19 C 0.188(3) 0.3255(16) 0.5872(17) 0.114(8) Uani 0.675(17) 1 d D U P A 1
H19A H 0.127895 0.347301 0.568473 0.136 Uiso 0.675(17) 1 calc R U P C 1
H19B H 0.233593 0.360597 0.606255 0.136 Uiso 0.675(17) 1 calc R U P C 1
C20 C 0.180(3) 0.277(2) 0.6617(19) 0.127(10) Uani 0.675(17) 1 d D U P A 1
H20A H 0.161143 0.300731 0.711193 0.191 Uiso 0.675(17) 1 calc R U P C 1
H20B H 0.134520 0.242103 0.642009 0.191 Uiso 0.675(17) 1 calc R U P C 1
H20C H 0.239755 0.255341 0.679625 0.191 Uiso 0.675(17) 1 calc R U P C 1
C18B C 0.212(6) 0.301(3) 0.524(4) 0.113(8) Uani 0.325(17) 1 d D U P A 2
H18C H 0.192239 0.254261 0.515462 0.135 Uiso 0.325(17) 1 calc R U P C 2
H18D H 0.270072 0.302049 0.565520 0.135 Uiso 0.325(17) 1 calc R U P C 2
C19B C 0.139(5) 0.342(3) 0.560(4) 0.115(9) Uani 0.325(17) 1 d D U P A 2
H19C H 0.080074 0.337840 0.521605 0.138 Uiso 0.325(17) 1 calc R U P C 2
H19D H 0.156875 0.389619 0.564174 0.138 Uiso 0.325(17) 1 calc R U P C 2
C20B C 0.130(6) 0.315(4) 0.650(3) 0.118(11) Uani 0.325(17) 1 d D U P A 2
H20D H 0.082559 0.340666 0.674747 0.177 Uiso 0.325(17) 1 calc R U P C 2
H20E H 0.111828 0.267859 0.645748 0.177 Uiso 0.325(17) 1 calc R U P C 2
H20F H 0.188357 0.319455 0.688166 0.177 Uiso 0.325(17) 1 calc R U P C 2
C21 C 0.5514(19) 0.2624(10) 0.6711(15) 0.069(5) Uani 0.84(2) 1 d D U P E 1
H21A H 0.525783 0.235198 0.620068 0.082 Uiso 0.84(2) 1 calc R U P E 1
H21B H 0.617002 0.250589 0.685382 0.082 Uiso 0.84(2) 1 calc R U P E 1
C22 C 0.5029(18) 0.2429(9) 0.7475(14) 0.072(5) Uani 0.84(2) 1 d D U P E 1
H22A H 0.525114 0.271411 0.798266 0.086 Uiso 0.84(2) 1 calc R U P E 1
H22B H 0.436187 0.250328 0.732208 0.086 Uiso 0.84(2) 1 calc R U P E 1
C23 C 0.5206(18) 0.1708(9) 0.7709(15) 0.070(5) Uani 0.84(2) 1 d D U P E 1
H23A H 0.587295 0.163248 0.786041 0.084 Uiso 0.84(2) 1 calc R U P E 1
H23B H 0.498118 0.142180 0.720221 0.084 Uiso 0.84(2) 1 calc R U P E 1
C24 C 0.472(2) 0.1520(11) 0.8474(16) 0.082(6) Uani 0.84(2) 1 d D U P E 1
H24A H 0.484052 0.104843 0.862137 0.123 Uiso 0.84(2) 1 calc R U P E 1
H24B H 0.495031 0.179982 0.897613 0.123 Uiso 0.84(2) 1 calc R U P E 1
H24C H 0.406025 0.158955 0.831919 0.123 Uiso 0.84(2) 1 calc R U P E 1
C21B C 0.569(8) 0.278(3) 0.713(7) 0.071(6) Uani 0.16(2) 1 d D U P E 2
H21C H 0.630304 0.259468 0.705852 0.085 Uiso 0.16(2) 1 calc R U P E 2
H21D H 0.568762 0.288546 0.775012 0.085 Uiso 0.16(2) 1 calc R U P E 2
C22B C 0.495(6) 0.227(4) 0.683(7) 0.071(6) Uani 0.16(2) 1 d D U P E 2
H22C H 0.435247 0.242186 0.697140 0.085 Uiso 0.16(2) 1 calc R U P E 2
H22D H 0.489880 0.220394 0.618853 0.085 Uiso 0.16(2) 1 calc R U P E 2
C23B C 0.522(6) 0.161(3) 0.729(8) 0.072(6) Uani 0.16(2) 1 d D U P E 2
H23C H 0.557611 0.170179 0.787121 0.086 Uiso 0.16(2) 1 calc R U P E 2
H23D H 0.560498 0.134231 0.694836 0.086 Uiso 0.16(2) 1 calc R U P E 2
C24B C 0.434(7) 0.124(5) 0.739(8) 0.075(9) Uani 0.16(2) 1 d D U P E 2
H24D H 0.449546 0.081256 0.769303 0.112 Uiso 0.16(2) 1 calc R U P E 2
H24E H 0.396892 0.150923 0.773670 0.112 Uiso 0.16(2) 1 calc R U P E 2
H24F H 0.399767 0.115118 0.681749 0.112 Uiso 0.16(2) 1 calc R U P E 2
C25 C 0.4029(11) 0.2502(7) 0.2715(9) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.3279(12) 0.2100(8) 0.2335(10) 0.053(4) Uani 1 1 d . . . . .
C27 C 0.3147(13) 0.1684(8) 0.3699(10) 0.055(4) Uani 1 1 d . . . . .
H27A H 0.286798 0.139088 0.406681 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3842(13) 0.2106(7) 0.4073(10) 0.054(4) Uani 1 1 d . . . . .
H28A H 0.402083 0.210329 0.468619 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4595(11) 0.2925(7) 0.2202(10) 0.048(3) Uani 1 1 d . . . . .
O1W O 0.4945(16) 0.5884(10) 0.9263(14) 0.126(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2024.124765 2024
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 O1 95.6(4) . . ?
O3 Sn1 O8 88.6(4) . . ?
O1 Sn1 O8 136.7(4) . . ?
O3 Sn1 O2 145.6(4) . 3_666 ?
O1 Sn1 O2 76.9(4) . 3_666 ?
O8 Sn1 O2 75.8(3) . 3_666 ?
O3 Sn1 C1B 103(3) . . ?
O1 Sn1 C1B 66(7) . . ?
O8 Sn1 C1B 154(7) . . ?
O2 Sn1 C1B 104(4) 3_666 . ?
O3 Sn1 C1 113.4(10) . . ?
O1 Sn1 C1 107.4(7) . . ?
O8 Sn1 C1 110.3(6) . . ?
O2 Sn1 C1 100.8(9) 3_666 . ?
O3 Sn1 Sn5 123.3(3) . 3_666 ?
O1 Sn1 Sn5 38.5(4) . 3_666 ?
O8 Sn1 Sn5 105.9(3) . 3_666 ?
O2 Sn1 Sn5 38.7(3) 3_666 3_666 ?
C1 Sn1 Sn5 111.9(9) . 3_666 ?
O3 Sn1 Sn2 123.4(3) . 3_666 ?
O1 Sn1 Sn2 110.7(3) . 3_666 ?
O8 Sn1 Sn2 38.5(2) . 3_666 ?
O2 Sn1 Sn2 37.8(2) 3_666 3_666 ?
C1 Sn1 Sn2 105.3(6) . 3_666 ?
Sn5 Sn1 Sn2 72.9(2) 3_666 3_666 ?
O2 Sn2 O7 88.9(4) . . ?
O2 Sn2 O4 164.1(4) . . ?
O7 Sn2 O4 76.5(4) . . ?
O2 Sn2 O8 75.9(4) . 3_666 ?
O7 Sn2 O8 89.9(4) . 3_666 ?
O4 Sn2 O8 97.5(4) . 3_666 ?
O2 Sn2 O5 86.3(4) . . ?
O7 Sn2 O5 75.7(4) . . ?
O4 Sn2 O5 96.0(5) . . ?
O8 Sn2 O5 157.4(4) 3_666 . ?
O2 Sn2 C5 99.7(13) . . ?
O7 Sn2 C5 169.1(17) . . ?
O4 Sn2 C5 95.5(12) . . ?
O8 Sn2 C5 98.6(16) 3_666 . ?
O5 Sn2 C5 98.1(14) . . ?
O2 Sn2 C5B 94(2) . . ?
O7 Sn2 C5B 170(4) . . ?
O4 Sn2 C5B 101(2) . . ?
O8 Sn2 C5B 100(4) 3_666 . ?
O5 Sn2 C5B 95(4) . . ?
O2 Sn2 Sn1 38.3(3) . 3_666 ?
O7 Sn2 Sn1 93.7(3) . 3_666 ?
O4 Sn2 Sn1 135.1(3) . 3_666 ?
O8 Sn2 Sn1 38.1(2) 3_666 3_666 ?
O5 Sn2 Sn1 124.3(3) . 3_666 ?
C5 Sn2 Sn1 97.2(17) . 3_666 ?
O2 Sn2 Sn4 125.5(3) . . ?
O7 Sn2 Sn4 38.0(2) . . ?
O4 Sn2 Sn4 39.1(3) . . ?
O8 Sn2 Sn4 89.7(2) 3_666 . ?
O5 Sn2 Sn4 89.4(3) . . ?
C5 Sn2 Sn4 134.6(12) . . ?
C5B Sn2 Sn4 140(2) . . ?
Sn1 Sn2 Sn4 115.15(4) 3_666 . ?
O8 Sn3 O9 93.7(4) . . ?
O8 Sn3 O10 105.8(3) . . ?
O9 Sn3 O10 75.7(4) . . ?
O8 Sn3 C9 103.6(5) . . ?
O9 Sn3 C9 161.5(6) . . ?
O10 Sn3 C9 105.0(5) . . ?
O8 Sn3 O12 94.1(4) . . ?
O9 Sn3 O12 79.4(4) . . ?
O10 Sn3 O12 148.8(4) . . ?
C9 Sn3 O12 92.9(6) . . ?
O8 Sn3 N3 163.9(4) . . ?
O9 Sn3 N3 78.2(5) . . ?
O10 Sn3 N3 85.9(4) . . ?
C9 Sn3 N3 83.5(6) . . ?
O12 Sn3 N3 70.9(4) . . ?
O8 Sn3 Sn5B 107.5(4) . . ?
O9 Sn3 Sn5B 43.2(11) . . ?
O10 Sn3 Sn5B 32.9(11) . . ?
C9 Sn3 Sn5B 133.2(11) . . ?
O12 Sn3 Sn5B 118.3(10) . . ?
N3 Sn3 Sn5B 76.2(4) . . ?
O8 Sn3 Sn5 105.1(3) . . ?
O9 Sn3 Sn5 36.0(4) . . ?
O10 Sn3 Sn5 39.9(4) . . ?
C9 Sn3 Sn5 139.9(5) . . ?
O12 Sn3 Sn5 112.2(4) . . ?
N3 Sn3 Sn5 76.5(3) . . ?
O7 Sn4 O1 86.5(4) . . ?
O7 Sn4 O4 76.0(4) . . ?
O1 Sn4 O4 158.2(4) . . ?
O7 Sn4 O9 87.3(4) . 3_666 ?
O1 Sn4 O9 77.1(4) . 3_666 ?
O4 Sn4 O9 89.1(4) . 3_666 ?
O7 Sn4 O6 76.2(4) . . ?
O1 Sn4 O6 98.8(4) . . ?
O4 Sn4 O6 89.5(4) . . ?
O9 Sn4 O6 163.2(4) 3_666 . ?
O7 Sn4 C13 162.2(12) . . ?
O1 Sn4 C13 102.5(17) . . ?
O4 Sn4 C13 97.9(17) . . ?
O9 Sn4 C13 109.5(13) 3_666 . ?
O6 Sn4 C13 87.2(14) . . ?
O7 Sn4 C13B 174.8(9) . . ?
O1 Sn4 C13B 98.1(11) . . ?
O4 Sn4 C13B 99.0(10) . . ?
O9 Sn4 C13B 91.3(10) 3_666 . ?
O6 Sn4 C13B 105.5(10) . . ?
O7 Sn4 Sn5 83.9(3) . 3_666 ?
O1 Sn4 Sn5 39.2(3) . 3_666 ?
O4 Sn4 Sn5 124.4(4) . 3_666 ?
O9 Sn4 Sn5 38.0(3) 3_666 3_666 ?
O6 Sn4 Sn5 134.9(3) . 3_666 ?
C13 Sn4 Sn5 112.7(13) . 3_666 ?
O7 Sn4 Sn2 37.9(3) . . ?
O1 Sn4 Sn2 121.6(3) . . ?
O4 Sn4 Sn2 38.6(3) . . ?
O9 Sn4 Sn2 82.7(3) 3_666 . ?
O6 Sn4 Sn2 85.8(3) . . ?
C13 Sn4 Sn2 135.9(17) . . ?
C13B Sn4 Sn2 136.9(9) . . ?
Sn5 Sn4 Sn2 102.70(17) 3_666 . ?
O9 Sn5 O1 81.5(6) . 3_666 ?
O9 Sn5 O2 139.0(5) . . ?
O1 Sn5 O2 78.4(5) 3_666 . ?
O9 Sn5 O10 78.0(5) . . ?
O1 Sn5 O10 140.8(5) 3_666 . ?
O2 Sn5 O10 95.9(6) . . ?
O9 Sn5 C17 115.0(6) . . ?
O1 Sn5 C17 107.2(9) 3_666 . ?
O2 Sn5 C17 105.0(7) . . ?
O10 Sn5 C17 111.7(10) . . ?
O9 Sn5 Sn4 41.2(4) . 3_666 ?
O1 Sn5 Sn4 40.4(3) 3_666 3_666 ?
O2 Sn5 Sn4 109.8(5) . 3_666 ?
O10 Sn5 Sn4 111.0(3) . 3_666 ?
C17 Sn5 Sn4 120.5(7) . 3_666 ?
O9 Sn5 Sn1 110.2(5) . 3_666 ?
O1 Sn5 Sn1 38.9(3) 3_666 3_666 ?
O2 Sn5 Sn1 39.8(4) . 3_666 ?
O10 Sn5 Sn1 121.7(3) . 3_666 ?
C17 Sn5 Sn1 114.9(8) . 3_666 ?
Sn4 Sn5 Sn1 72.1(3) 3_666 3_666 ?
O9 Sn5 Sn3 37.5(4) . . ?
O1 Sn5 Sn3 114.4(4) 3_666 . ?
O2 Sn5 Sn3 127.1(4) . . ?
O10 Sn5 Sn3 40.8(3) . . ?
C17 Sn5 Sn3 117.4(8) . . ?
Sn4 Sn5 Sn3 75.19(14) 3_666 . ?
Sn1 Sn5 Sn3 127.04(19) 3_666 . ?
O10 Sn5B O2 109(2) . . ?
O10 Sn5B C17 124.9(18) . . ?
O2 Sn5B C17 108.2(11) . . ?
O10 Sn5B O9 78.7(9) . . ?
O2 Sn5B O9 129.4(19) . . ?
C17 Sn5B O9 106.4(18) . . ?
O10 Sn5B O1 134.3(16) . 3_666 ?
O2 Sn5B O1 71.7(11) . 3_666 ?
C17 Sn5B O1 95.5(18) . 3_666 ?
O9 Sn5B O1 69.2(17) . 3_666 ?
O10 Sn5B Sn3 39.7(7) . . ?
O2 Sn5B Sn3 132.8(7) . . ?
C17 Sn5B Sn3 119.0(9) . . ?
O9 Sn5B Sn3 39.5(4) . . ?
O1 Sn5B Sn3 105.2(16) 3_666 . ?
O3 Sn6 O7 93.6(4) . . ?
O3 Sn6 O10 88.4(4) . . ?
O7 Sn6 O10 90.1(4) . . ?
O3 Sn6 O5 168.5(4) . . ?
O7 Sn6 O5 74.9(4) . . ?
O10 Sn6 O5 90.7(4) . . ?
O3 Sn6 O6 87.0(4) . . ?
O7 Sn6 O6 75.6(4) . . ?
O10 Sn6 O6 164.6(4) . . ?
O5 Sn6 O6 90.9(4) . . ?
O3 Sn6 C21B 102(4) . . ?
O7 Sn6 C21B 151(3) . . ?
O10 Sn6 C21B 115(3) . . ?
O5 Sn6 C21B 89(4) . . ?
O6 Sn6 C21B 80(3) . . ?
O3 Sn6 C21 98.2(6) . . ?
O7 Sn6 C21 166.8(5) . . ?
O10 Sn6 C21 96.2(8) . . ?
O5 Sn6 C21 93.3(6) . . ?
O6 Sn6 C21 99.0(8) . . ?
Sn5 O1 Sn1 102.6(5) 3_666 . ?
Sn5 O1 Sn4 100.5(5) 3_666 . ?
Sn1 O1 Sn4 129.2(5) . . ?
Sn5 O1 Sn5B 4.8(8) 3_666 3_666 ?
Sn1 O1 Sn5B 97.9(9) . 3_666 ?
Sn4 O1 Sn5B 103.8(8) . 3_666 ?
Sn5B O2 Sn2 130.0(15) . . ?
Sn5 O2 Sn2 138.8(6) . . ?
Sn5 O2 Sn1 101.4(6) . 3_666 ?
Sn2 O2 Sn1 103.9(4) . 3_666 ?
Sn1 O3 Sn6 129.7(5) . . ?
Sn2 O4 Sn4 102.3(4) . . ?
Sn2 O5 Sn6 101.6(4) . . ?
Sn4 O6 Sn6 100.0(4) . . ?
Sn6 O7 Sn2 107.5(4) . . ?
Sn6 O7 Sn4 106.0(4) . . ?
Sn2 O7 Sn4 104.1(4) . . ?
Sn3 O8 Sn1 119.7(4) . . ?
Sn3 O8 Sn2 131.4(4) . 3_666 ?
Sn1 O8 Sn2 103.4(4) . 3_666 ?
Sn5 O9 Sn3 106.5(6) . . ?
Sn5 O9 Sn4 100.7(6) . 3_666 ?
Sn3 O9 Sn4 138.5(5) . 3_666 ?
Sn3 O9 Sn5B 97.3(12) . . ?
Sn4 O9 Sn5B 109.1(11) 3_666 . ?
Sn5B O10 Sn6 127.3(13) . . ?
Sn6 O10 Sn5 132.2(5) . . ?
Sn5B O10 Sn3 107.4(17) . . ?
Sn6 O10 Sn3 117.6(5) . . ?
Sn5 O10 Sn3 99.3(5) . . ?
C29 O12 Sn3 120.1(9) . . ?
C27 N1 C26 116.8(14) . . ?
C25 N3 C28 119.5(13) . . ?
C25 N3 Sn3 111.3(9) . . ?
C28 N3 Sn3 129.0(10) . . ?
C2 C1 Sn1 122.3(16) . . ?
C3 C2 C1 118.2(17) . . ?
C2 C3 C4 118.2(17) . . ?
C2B C1B Sn1 119(3) . . ?
C1B C2B C3B 107(2) . . ?
C4B C3B C2B 107(2) . . ?
C6 C5 Sn2 116.3(18) . . ?
C5 C6 C7 108.0(16) . . ?
C8 C7 C6 109.8(17) . . ?
C6B C5B Sn2 116(3) . . ?
C5B C6B C7B 108.4(19) . . ?
C8B C7B C6B 107.2(19) . . ?
C10B C9 Sn3 116(3) . . ?
C10 C9 Sn3 115.2(13) . . ?
C11 C10 C9 108.2(17) . . ?
C12 C11 C10 110.9(17) . . ?
C9 C10B C11B 107.5(19) . . ?
C10B C11B C12B 107.0(19) . . ?
C14 C13 Sn4 108(2) . . ?
C13 C14 C15 108.8(19) . . ?
C16 C15 C14 109.1(19) . . ?
C14B C13B Sn4 117.9(16) . . ?
C13B C14B C15B 108.7(16) . . ?
C16B C15B C14B 107.5(17) . . ?
C18B C17 Sn5B 103(5) . . ?
C18 C17 Sn5 119(2) . . ?
C19 C18 C17 108.8(17) . . ?
C18 C19 C20 107.1(18) . . ?
C19B C18B C17 107.5(19) . . ?
C18B C19B C20B 108(2) . . ?
C22 C21 Sn6 115.9(12) . . ?
C23 C22 C21 110.6(14) . . ?
C22 C23 C24 110.1(14) . . ?
C22B C21B Sn6 108(4) . . ?
C23B C22B C21B 108(2) . . ?
C22B C23B C24B 108(2) . . ?
N3 C25 C26 120.3(13) . . ?
N3 C25 C29 115.9(13) . . ?
C26 C25 C29 123.8(13) . . ?
N2 C26 N1 117.2(15) . . ?
N2 C26 C25 122.6(14) . . ?
N1 C26 C25 120.1(15) . . ?
N1 C27 C28 122.7(15) . . ?
N3 C28 C27 120.2(15) . . ?
O11 C29 O12 123.4(13) . . ?
O11 C29 C25 119.5(14) . . ?
O12 C29 C25 117.1(13) . . ?
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 1.963(11) . ?
Sn1 O1 2.058(9) . ?
Sn1 O8 2.077(9) . ?
Sn1 O2 2.091(10) 3_666 ?
Sn1 C1B 2.12(3) . ?
Sn1 C1 2.12(2) . ?
Sn1 Sn5 3.198(9) 3_666 ?
Sn1 Sn2 3.2762(13) 3_666 ?
Sn2 O2 2.068(9) . ?
Sn2 O7 2.077(10) . ?
Sn2 O4 2.091(11) . ?
Sn2 O8 2.097(9) 3_666 ?
Sn2 O5 2.134(11) . ?
Sn2 C5 2.155(17) . ?
Sn2 C5B 2.16(2) . ?
Sn2 Sn4 3.2765(14) . ?
Sn3 O8 2.052(8) . ?
Sn3 O9 2.060(11) . ?
Sn3 O10 2.151(10) . ?
Sn3 C9 2.153(16) . ?
Sn3 O12 2.156(9) . ?
Sn3 N3 2.416(12) . ?
Sn3 Sn5B 3.214(18) . ?
Sn3 Sn5 3.247(8) . ?
Sn4 O7 2.079(9) . ?
Sn4 O1 2.091(10) . ?
Sn4 O4 2.115(10) . ?
Sn4 O9 2.129(11) 3_666 ?
Sn4 O6 2.141(13) . ?
Sn4 C13 2.17(2) . ?
Sn4 C13B 2.17(2) . ?
Sn4 Sn5 3.174(11) 3_666 ?
Sn5 O9 1.991(12) . ?
Sn5 O1 2.039(17) 3_666 ?
Sn5 O2 2.041(11) . ?
Sn5 O10 2.111(17) . ?
Sn5 C17 2.145(18) . ?
Sn5B O10 1.83(4) . ?
Sn5B O2 1.96(2) . ?
Sn5B C17 2.14(2) . ?
Sn5B O9 2.22(5) . ?
Sn5B O1 2.40(5) 3_666 ?
Sn6 O3 2.006(10) . ?
Sn6 O7 2.067(10) . ?
Sn6 O10 2.102(10) . ?
Sn6 O5 2.178(11) . ?
Sn6 O6 2.181(12) . ?
Sn6 C21B 2.19(3) . ?
Sn6 C21 2.189(17) . ?
O11 C29 1.254(19) . ?
O12 C29 1.288(18) . ?
N1 C27 1.34(2) . ?
N1 C26 1.37(2) . ?
N2 C26 1.35(2) . ?
N3 C25 1.325(19) . ?
N3 C28 1.338(19) . ?
C1 C2 1.466(17) . ?
C2 C3 1.438(17) . ?
C3 C4 1.464(17) . ?
C1B C2B 1.52(2) . ?
C2B C3B 1.52(2) . ?
C3B C4B 1.52(2) . ?
C5 C6 1.515(19) . ?
C6 C7 1.524(18) . ?
C7 C8 1.495(18) . ?
C5B C6B 1.51(2) . ?
C6B C7B 1.52(2) . ?
C7B C8B 1.52(2) . ?
C9 C10B 1.52(2) . ?
C9 C10 1.530(18) . ?
C10 C11 1.513(19) . ?
C11 C12 1.489(19) . ?
C10B C11B 1.52(2) . ?
C11B C12B 1.53(2) . ?
C13 C14 1.51(2) . ?
C14 C15 1.51(2) . ?
C15 C16 1.51(2) . ?
C13B C14B 1.506(18) . ?
C14B C15B 1.531(19) . ?
C15B C16B 1.513(19) . ?
C17 C18 1.520(19) . ?
C17 C18B 1.52(2) . ?
C18 C19 1.515(19) . ?
C19 C20 1.531(19) . ?
C18B C19B 1.52(2) . ?
C19B C20B 1.52(2) . ?
C21 C22 1.516(16) . ?
C22 C23 1.501(16) . ?
C23 C24 1.514(17) . ?
C21B C22B 1.52(2) . ?
C22B C23B 1.52(2) . ?
C23B C24B 1.52(2) . ?
C25 C26 1.43(2) . ?
C25 C29 1.493(19) . ?
C27 C28 1.39(2) . ?
