#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:46:39 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704971.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_7704971
loop_
_publ_author_name
'Chapple, Peter M.'
'Cordier, Marie'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 A versatile nitrogen ligand for alkaline-earth chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11878
_journal_page_last               11889
_journal_paper_doi               10.1039/d0dt02236e
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62.15 H100 Ca N3 O1.35 Si3 Sn'
_chemical_formula_sum            'C62.15 H100 Ca N3 O1.35 Si3 Sn'
_chemical_formula_weight         1153.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.784(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0735(18)
_cell_length_b                   20.434(2)
_cell_length_c                   25.973(3)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5369
_cell_measurement_theta_min      2.4571
_cell_measurement_wavelength     0.71073
_cell_volume                     6935.2(14)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0699404
_diffrn_orient_matrix_UB_12      0.0041655
_diffrn_orient_matrix_UB_13      0.0163759
_diffrn_orient_matrix_UB_21      0.0251818
_diffrn_orient_matrix_UB_22      -0.0356177
_diffrn_orient_matrix_UB_23      -0.0227708
_diffrn_orient_matrix_UB_31      0.0181858
_diffrn_orient_matrix_UB_32      0.0332999
_diffrn_orient_matrix_UB_33      -0.0264042
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.952
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             2467
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         15634
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+9.5031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11028
_reflns_number_total             15634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02236e2.cif
_cod_data_source_block           PC469_2
_cod_depositor_comments
'Adding full bibliography for 7704966--7704975.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ca1 Ca 0.51708(5) 0.21183(3) 0.09585(2) 0.01553(14) Uani 1 1 d . . . . .
O1 O 0.35550(19) 0.26210(12) 0.09135(10) 0.0294(6) Uani 1 1 d . . . . .
N1 N 0.5330(2) 0.21767(12) -0.00045(11) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.6279(2) 0.12788(12) 0.07912(10) 0.0148(5) Uani 1 1 d . . . . .
N3 N 0.4586(2) 0.12560(12) 0.15721(11) 0.0181(6) Uani 1 1 d . . . . .
C1A C 0.4648(11) 0.1010(5) -0.1128(5) 0.066(3) Uani 0.65(2) 1 d . . P A 1
H1A1 H 0.413563 0.107857 -0.140577 0.099 Uiso 0.65(2) 1 calc R U P A 1
H1A2 H 0.483846 0.054650 -0.111301 0.099 Uiso 0.65(2) 1 calc R U P A 1
H1A3 H 0.525632 0.127437 -0.119323 0.099 Uiso 0.65(2) 1 calc R U P A 1
C3A C 0.3299(10) 0.0766(4) -0.0493(7) 0.083(5) Uani 0.65(2) 1 d . . P A 1
H3A1 H 0.282548 0.073882 -0.079233 0.124 Uiso 0.65(2) 1 calc R U P A 1
H3A2 H 0.294187 0.094794 -0.019962 0.124 Uiso 0.65(2) 1 calc R U P A 1
H3A3 H 0.355229 0.032675 -0.040566 0.124 Uiso 0.65(2) 1 calc R U P A 1
C1B C 0.398(3) 0.0889(8) -0.1155(7) 0.067(7) Uani 0.35(2) 1 d . . P A 2
H1B1 H 0.429417 0.045280 -0.116163 0.100 Uiso 0.35(2) 1 calc R U P A 2
H1B2 H 0.427313 0.116014 -0.142624 0.100 Uiso 0.35(2) 1 calc R U P A 2
H1B3 H 0.324249 0.085140 -0.121483 0.100 Uiso 0.35(2) 1 calc R U P A 2
C3B C 0.387(2) 0.0873(8) -0.0184(9) 0.079(9) Uani 0.35(2) 1 d . . P A 2
H3B1 H 0.414004 0.108493 0.012892 0.118 Uiso 0.35(2) 1 calc R U P A 2
H3B2 H 0.410479 0.041827 -0.019450 0.118 Uiso 0.35(2) 1 calc R U P A 2
H3B3 H 0.311694 0.088011 -0.018499 0.118 Uiso 0.35(2) 1 calc R U P A 2
C2 C 0.4210(3) 0.12118(19) -0.06220(17) 0.0381(10) Uani 1 1 d . . . . .
H2A H 0.475443 0.114286 -0.034844 0.046 Uiso 0.65(2) 1 calc R U P A 1
H2B H 0.497310 0.120732 -0.058149 0.046 Uiso 0.35(2) 1 calc R U P A 2
C4 C 0.3925(3) 0.19356(17) -0.06170(13) 0.0246(7) Uani 1 1 d . . . . .
C5 C 0.3064(3) 0.2149(2) -0.09028(15) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.266393 0.184051 -0.109479 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2790(3) 0.2795(2) -0.09099(16) 0.0380(10) Uani 1 1 d . . . . .
H6 H 0.220392 0.293234 -0.110695 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3360(3) 0.3248(2) -0.06323(17) 0.0385(10) Uani 1 1 d . . . . .
H7 H 0.316340 0.369564 -0.064183 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4219(3) 0.30617(17) -0.03383(15) 0.0292(8) Uani 1 1 d . . . . .
C9 C 0.4488(2) 0.23982(16) -0.03300(12) 0.0190(7) Uani 1 1 d . . . . .
C10 C 0.4876(4) 0.35673(18) -0.00568(19) 0.0453(12) Uani 1 1 d . . . . .
H10 H 0.521067 0.334921 0.024926 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5721(4) 0.3803(3) -0.0407(3) 0.0695(17) Uani 1 1 d . . . . .
H11A H 0.614306 0.342944 -0.050603 0.104 Uiso 1 1 calc R U . . .
H11B H 0.614987 0.412527 -0.022318 0.104 Uiso 1 1 calc R U . . .
H11C H 0.541193 0.400419 -0.071717 0.104 Uiso 1 1 calc R U . . .
C12 C 0.4250(4) 0.4152(2) 0.0139(2) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.397013 0.440067 -0.015597 0.091 Uiso 1 1 calc R U . . .
H12B H 0.469466 0.443651 0.035135 0.091 Uiso 1 1 calc R U . . .
H12C H 0.368806 0.399057 0.034499 0.091 Uiso 1 1 calc R U . . .
C13 C 0.6138(3) 0.20102(15) -0.02473(12) 0.0198(7) Uani 1 1 d . . . . .
H13 H 0.615279 0.212389 -0.060170 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7022(2) 0.16681(15) -0.00337(13) 0.0182(7) Uani 1 1 d . . . . .
C15 C 0.7904(3) 0.16552(16) -0.03257(13) 0.0206(7) Uani 1 1 d . . . . .
H15 H 0.788543 0.186885 -0.065077 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8808(3) 0.13454(15) -0.01646(13) 0.0196(7) Uani 1 1 d . . . . .
C17 C 0.8814(3) 0.10073(15) 0.03026(13) 0.0191(7) Uani 1 1 d . . . . .
H17 H 0.941816 0.078802 0.042019 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7947(2) 0.09883(15) 0.05966(12) 0.0165(6) Uani 1 1 d . . . . .
C19 C 0.7046(2) 0.13329(14) 0.04411(12) 0.0153(6) Uani 1 1 d . . . . .
C20 C 0.9798(3) 0.14124(17) -0.04645(14) 0.0248(8) Uani 1 1 d . . . . .
C21 C 0.9602(3) 0.1694(3) -0.10054(17) 0.0449(11) Uani 1 1 d . . . . .
H21A H 0.931903 0.213630 -0.097836 0.067 Uiso 1 1 calc R U . . .
H21B H 0.911520 0.141419 -0.119690 0.067 Uiso 1 1 calc R U . . .
H21C H 1.024787 0.171188 -0.118690 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0315(3) 0.07448(18) -0.05221(15) 0.0305(8) Uani 1 1 d . . . . .
H22A H 1.094654 0.079693 -0.071124 0.046 Uiso 1 1 calc R U . . .
H22B H 0.985094 0.044757 -0.071180 0.046 Uiso 1 1 calc R U . . .
H22C H 1.047693 0.056268 -0.018021 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0521(3) 0.18710(19) -0.01681(17) 0.0345(9) Uani 1 1 d . . . . .
H23A H 1.019607 0.230040 -0.013366 0.052 Uiso 1 1 calc R U . . .
H23B H 1.115672 0.191836 -0.035464 0.052 Uiso 1 1 calc R U . . .
H23C H 1.067487 0.168952 0.017489 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6695(2) 0.08917(14) 0.11819(12) 0.0160(6) Uani 1 1 d . . . . .
C25 C 0.6224(3) 0.06694(15) 0.16308(13) 0.0178(7) Uani 1 1 d . . . . .
C26 C 0.6807(3) 0.02702(15) 0.19696(13) 0.0215(7) Uani 1 1 d . . . . .
H26 H 0.648873 0.010464 0.226654 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7826(3) 0.01039(15) 0.18940(13) 0.0219(7) Uani 1 1 d . . . . .
C28 C 0.8272(2) 0.03250(15) 0.14430(13) 0.0186(7) Uani 1 1 d . . . . .
H28 H 0.896338 0.021763 0.137977 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7715(2) 0.07001(15) 0.10859(12) 0.0172(7) Uani 1 1 d . . . . .
C30 C 0.8430(3) -0.03164(17) 0.22868(14) 0.0273(8) Uani 1 1 d . . . . .
C31A C 0.8139(9) -0.1029(4) 0.2217(4) 0.034(2) Uani 0.503(16) 1 d . U P B 1
H31A H 0.742855 -0.109279 0.231481 0.051 Uiso 0.503(16) 1 calc R U P B 1
H31B H 0.859132 -0.130201 0.243468 0.051 Uiso 0.503(16) 1 calc R U P B 1
H31C H 0.821003 -0.115308 0.185502 0.051 Uiso 0.503(16) 1 calc R U P B 1
C32A C 0.9611(6) -0.0254(5) 0.2235(4) 0.027(2) Uani 0.503(16) 1 d . U P B 1
H32A H 0.995942 -0.047012 0.252773 0.040 Uiso 0.503(16) 1 calc R U P B 1
H32B H 0.980166 0.020986 0.223004 0.040 Uiso 0.503(16) 1 calc R U P B 1
H32C H 0.981398 -0.046201 0.191369 0.040 Uiso 0.503(16) 1 calc R U P B 1
C33A C 0.7918(8) -0.0350(6) 0.2803(4) 0.043(3) Uani 0.503(16) 1 d . U P B 1
H33A H 0.729368 -0.061327 0.276811 0.065 Uiso 0.503(16) 1 calc R U P B 1
H33B H 0.774372 0.009329 0.291434 0.065 Uiso 0.503(16) 1 calc R U P B 1
H33C H 0.838732 -0.055095 0.305820 0.065 Uiso 0.503(16) 1 calc R U P B 1
C31B C 0.8501(10) -0.1029(5) 0.2073(5) 0.042(3) Uani 0.497(16) 1 d . U P B 2
H31D H 0.781572 -0.122443 0.205372 0.063 Uiso 0.497(16) 1 calc R U P B 2
H31E H 0.894654 -0.129133 0.230209 0.063 Uiso 0.497(16) 1 calc R U P B 2
H31F H 0.878357 -0.101893 0.172771 0.063 Uiso 0.497(16) 1 calc R U P B 2
C32B C 0.9501(8) -0.0037(6) 0.2376(4) 0.041(3) Uani 0.497(16) 1 d . U P B 2
H32D H 0.987173 -0.005447 0.205377 0.061 Uiso 0.497(16) 1 calc R U P B 2
H32E H 0.986912 -0.029511 0.264007 0.061 Uiso 0.497(16) 1 calc R U P B 2
H32F H 0.945192 0.041845 0.249058 0.061 Uiso 0.497(16) 1 calc R U P B 2
C33B C 0.8209(8) -0.0093(5) 0.2850(3) 0.033(2) Uani 0.497(16) 1 d . U P B 2
H33D H 0.843266 0.036128 0.289896 0.049 Uiso 0.497(16) 1 calc R U P B 2
H33E H 0.858201 -0.037561 0.309599 0.049 Uiso 0.497(16) 1 calc R U P B 2
H33F H 0.747299 -0.012436 0.290756 0.049 Uiso 0.497(16) 1 calc R U P B 2
C34 C 0.5185(3) 0.08182(15) 0.17716(13) 0.0202(7) Uani 1 1 d . . . . .
H34 H 0.491518 0.056361 0.204169 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3577(3) 0.13037(16) 0.17807(14) 0.0229(7) Uani 1 1 d . . . . .
C36 C 0.2761(3) 0.09643(19) 0.15373(16) 0.0320(9) Uani 1 1 d . . . . .
C37 C 0.1778(3) 0.1054(3) 0.1729(2) 0.0502(13) Uani 1 1 d . . . . .
H37 H 0.120992 0.083460 0.157090 0.060 Uiso 1 1 calc R U . . .
C38 C 0.1634(4) 0.1463(3) 0.2147(2) 0.0637(16) Uani 1 1 d . . . . .
H38 H 0.096217 0.152955 0.226528 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2432(4) 0.1767(2) 0.2390(2) 0.0563(14) Uani 1 1 d . . . . .
H39 H 0.231414 0.202825 0.268471 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3432(3) 0.17038(18) 0.22124(16) 0.0336(9) Uani 1 1 d . . . . .
C41 C 0.2931(3) 0.0490(2) 0.11014(16) 0.0403(10) Uani 1 1 d . . . . .
H41 H 0.357073 0.061918 0.092616 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2048(4) 0.0480(3) 0.0699(2) 0.0658(17) Uani 1 1 d . . . . .
H42A H 0.219754 0.016202 0.042957 0.099 Uiso 1 1 calc R U . . .
H42B H 0.196870 0.091615 0.054587 0.099 Uiso 1 1 calc R U . . .
H42C H 0.141373 0.035633 0.086536 0.099 Uiso 1 1 calc R U . . .
C43 C 0.3069(6) -0.0200(3) 0.1312(2) 0.0759(19) Uani 1 1 d . . . . .
H43A H 0.367500 -0.021392 0.154346 0.114 Uiso 1 1 calc R U . . .
H43B H 0.315889 -0.050486 0.102564 0.114 Uiso 1 1 calc R U . . .
H43C H 0.246342 -0.032449 0.150165 0.114 Uiso 1 1 calc R U . . .
C44 C 0.4317(4) 0.20372(19) 0.25071(16) 0.0396(10) Uani 1 1 d . . . . .
H44 H 0.489925 0.208358 0.226880 0.048 Uiso 1 1 calc R U . . .
C45 C 0.4674(4) 0.1612(2) 0.29594(19) 0.0528(12) Uani 1 1 d . . . . .
H45A H 0.410360 0.154014 0.318877 0.079 Uiso 1 1 calc R U . . .
H45B H 0.523471 0.183159 0.314967 0.079 Uiso 1 1 calc R U . . .
H45C H 0.491401 0.118950 0.283092 0.079 Uiso 1 1 calc R U . . .
C46 C 0.4041(5) 0.2721(2) 0.2703(2) 0.0594(15) Uani 1 1 d . . . . .
H46A H 0.374146 0.297922 0.241862 0.089 Uiso 1 1 calc R U . . .
H46B H 0.465919 0.293862 0.283974 0.089 Uiso 1 1 calc R U . . .
H46C H 0.354411 0.268081 0.297648 0.089 Uiso 1 1 calc R U . . .
C56 C 0.2601(3) 0.24296(19) 0.06488(17) 0.0345(9) Uani 1 1 d . . . . .
H56A H 0.232417 0.202573 0.080252 0.041 Uiso 1 1 calc R U . . .
H56B H 0.271291 0.234967 0.027892 0.041 Uiso 1 1 calc R U . . .
C57 C 0.1884(4) 0.2985(3) 0.0715(3) 0.087(2) Uani 1 1 d . . . . .
H57A H 0.116590 0.283204 0.071658 0.104 Uiso 1 1 calc R U . . .
H57B H 0.195527 0.331373 0.043828 0.104 Uiso 1 1 calc R U . . .
C58 C 0.2218(4) 0.3259(3) 0.1230(3) 0.085(2) Uani 1 1 d . . . . .
H58A H 0.207993 0.373459 0.124530 0.103 Uiso 1 1 calc R U . . .
H58B H 0.185287 0.303950 0.151038 0.103 Uiso 1 1 calc R U . . .
C59 C 0.3319(4) 0.3129(2) 0.12754(19) 0.0478(12) Uani 1 1 d . . . . .
H59A H 0.370863 0.353104 0.119824 0.057 Uiso 1 1 calc R U . . .
H59B H 0.350827 0.298727 0.163021 0.057 Uiso 1 1 calc R U . . .
Sn1 Sn 0.67262(2) 0.30732(2) 0.16115(2) 0.02515(8) Uani 1 1 d . . . . .
Si1 Si 0.76120(10) 0.27048(5) 0.24778(5) 0.0385(3) Uani 1 1 d . . . . .
Si2 Si 0.64490(9) 0.42994(5) 0.17947(5) 0.0340(3) Uani 1 1 d . . . . .
Si3 Si 0.84182(9) 0.31530(5) 0.11208(5) 0.0346(3) Uani 1 1 d . . . . .
C47 C 0.7667(5) 0.1785(2) 0.2514(2) 0.0661(17) Uani 1 1 d . . . . .
H47A H 0.807448 0.161700 0.223246 0.099 Uiso 1 1 calc R U . . .
H47B H 0.697219 0.160658 0.248358 0.099 Uiso 1 1 calc R U . . .
H47C H 0.798376 0.165285 0.284485 0.099 Uiso 1 1 calc R U . . .
C48 C 0.8961(4) 0.3000(2) 0.2587(2) 0.0548(13) Uani 1 1 d . . . . .
H48A H 0.896544 0.347902 0.260564 0.082 Uiso 1 1 calc R U . . .
H48B H 0.937833 0.285702 0.230063 0.082 Uiso 1 1 calc R U . . .
H48C H 0.924219 0.281831 0.291007 0.082 Uiso 1 1 calc R U . . .
C49 C 0.6946(5) 0.2986(3) 0.30756(19) 0.0619(15) Uani 1 1 d . . . . .
H49A H 0.732062 0.282340 0.338241 0.093 Uiso 1 1 calc R U . . .
H49B H 0.624577 0.281402 0.307034 0.093 Uiso 1 1 calc R U . . .
H49C H 0.692669 0.346498 0.308369 0.093 Uiso 1 1 calc R U . . .
C50 C 0.7421(4) 0.4700(2) 0.22366(19) 0.0520(13) Uani 1 1 d . . . . .
H50A H 0.808986 0.469630 0.207615 0.078 Uiso 1 1 calc R U . . .
H50B H 0.746683 0.445989 0.256317 0.078 Uiso 1 1 calc R U . . .
H50C H 0.721559 0.515288 0.230150 0.078 Uiso 1 1 calc R U . . .
C51 C 0.5168(4) 0.4442(3) 0.2086(3) 0.080(2) Uani 1 1 d . . . . .
H51A H 0.516581 0.424791 0.243104 0.120 Uiso 1 1 calc R U . . .
H51B H 0.463094 0.423937 0.186841 0.120 Uiso 1 1 calc R U . . .
H51C H 0.504137 0.491364 0.211064 0.120 Uiso 1 1 calc R U . . .
C52 C 0.6462(5) 0.4794(2) 0.1181(2) 0.0672(16) Uani 1 1 d . . . . .
H52A H 0.634181 0.525609 0.125931 0.101 Uiso 1 1 calc R U . . .
H52B H 0.592314 0.463564 0.094130 0.101 Uiso 1 1 calc R U . . .
H52C H 0.712915 0.474681 0.102225 0.101 Uiso 1 1 calc R U . . .
C53 C 0.8148(5) 0.3276(3) 0.04101(18) 0.0625(15) Uani 1 1 d . . . . .
H53A H 0.879381 0.328004 0.022878 0.094 Uiso 1 1 calc R U . . .
H53B H 0.779277 0.369374 0.035476 0.094 Uiso 1 1 calc R U . . .
H53C H 0.771555 0.291814 0.027742 0.094 Uiso 1 1 calc R U . . .
C54 C 0.9180(4) 0.2372(2) 0.1193(2) 0.0565(14) Uani 1 1 d . . . . .
H54A H 0.871886 0.199525 0.115600 0.085 Uiso 1 1 calc R U . . .
H54B H 0.952204 0.236100 0.153405 0.085 Uiso 1 1 calc R U . . .
H54C H 0.969360 0.235326 0.092669 0.085 Uiso 1 1 calc R U . . .
C55 C 0.9314(3) 0.3847(2) 0.1314(2) 0.0459(12) Uani 1 1 d . . . . .
H55A H 0.952714 0.379749 0.167736 0.069 Uiso 1 1 calc R U . . .
H55B H 0.895949 0.426570 0.126548 0.069 Uiso 1 1 calc R U . . .
H55C H 0.991772 0.383513 0.110026 0.069 Uiso 1 1 calc R U . . .
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'
Ca Ca 0.2262 0.3064 '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'
Si Si 0.0817 0.0704 '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
N2 Ca1 O1 152.79(9) . . ?
N2 Ca1 N3 78.58(9) . . ?
O1 Ca1 N3 92.72(9) . . ?
N2 Ca1 N1 77.02(9) . . ?
O1 Ca1 N1 91.81(9) . . ?
N3 Ca1 N1 134.40(9) . . ?
N2 Ca1 Sn1 99.15(7) . . ?
O1 Ca1 Sn1 108.06(6) . . ?
N3 Ca1 Sn1 106.70(7) . . ?
N1 Ca1 Sn1 114.79(6) . . ?
C59 O1 C56 107.7(3) . . ?
C59 O1 Ca1 119.6(2) . . ?
C56 O1 Ca1 131.4(2) . . ?
C13 N1 C9 114.7(3) . . ?
C13 N1 Ca1 124.5(2) . . ?
C9 N1 Ca1 120.9(2) . . ?
C19 N2 C24 104.6(3) . . ?
C19 N2 Ca1 122.76(19) . . ?
C24 N2 Ca1 121.6(2) . . ?
C34 N3 C35 116.5(3) . . ?
C34 N3 Ca1 123.4(2) . . ?
C35 N3 Ca1 119.34(19) . . ?
C2 C1A H1A1 109.5 . . ?
C2 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2 C3A H3A1 109.5 . . ?
C2 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2 C1B H1B1 109.5 . . ?
C2 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C3B C2 C4 112.6(8) . . ?
C1A C2 C4 111.9(5) . . ?
C1A C2 C3A 110.1(6) . . ?
C4 C2 C3A 112.4(5) . . ?
C3B C2 C1B 116.8(11) . . ?
C4 C2 C1B 112.3(7) . . ?
C1A C2 H2A 107.4 . . ?
C4 C2 H2A 107.4 . . ?
C3A C2 H2A 107.4 . . ?
C3B C2 H2B 104.5 . . ?
C4 C2 H2B 104.5 . . ?
C1B C2 H2B 104.5 . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C2 119.3(3) . . ?
C9 C4 C2 122.4(3) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 C10 120.9(3) . . ?
C9 C8 C10 120.9(3) . . ?
C4 C9 C8 121.2(3) . . ?
C4 C9 N1 118.7(3) . . ?
C8 C9 N1 120.0(3) . . ?
C8 C10 C11 109.6(4) . . ?
C8 C10 C12 112.8(4) . . ?
C11 C10 C12 110.6(4) . . ?
C8 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 126.6(3) . . ?
N1 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C13 117.6(3) . . ?
C19 C14 C13 124.4(3) . . ?
C16 C15 C14 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C20 121.8(3) . . ?
C17 C16 C20 120.2(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 C29 134.1(3) . . ?
C19 C18 C29 104.9(3) . . ?
N2 C19 C14 128.3(3) . . ?
N2 C19 C18 112.8(3) . . ?
C14 C19 C18 119.0(3) . . ?
C23 C20 C22 109.2(3) . . ?
C23 C20 C21 108.4(3) . . ?
C22 C20 C21 107.8(3) . . ?
C23 C20 C16 108.5(3) . . ?
C22 C20 C16 110.5(3) . . ?
C21 C20 C16 112.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 128.2(3) . . ?
N2 C24 C29 112.2(3) . . ?
C25 C24 C29 119.6(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C34 117.2(3) . . ?
C24 C25 C34 125.3(3) . . ?
C27 C26 C25 123.7(3) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 C30 121.1(3) . . ?
C28 C27 C30 121.2(3) . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 C18 133.8(3) . . ?
C24 C29 C18 105.5(3) . . ?
C31A C30 C33A 87.0(8) . . ?
C31A C30 C27 109.6(4) . . ?
C33A C30 C27 112.4(4) . . ?
C32B C30 C27 110.1(4) . . ?
C31A C30 C32A 108.3(5) . . ?
C33A C30 C32A 123.0(7) . . ?
C27 C30 C32A 112.8(4) . . ?
C32B C30 C31B 109.8(6) . . ?
C27 C30 C31B 108.7(5) . . ?
C32B C30 C33B 86.8(8) . . ?
C27 C30 C33B 110.6(4) . . ?
C31B C30 C33B 128.2(7) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N3 C34 C25 127.4(3) . . ?
N3 C34 H34 116.3 . . ?
C25 C34 H34 116.3 . . ?
C40 C35 C36 121.8(3) . . ?
C40 C35 N3 119.0(3) . . ?
C36 C35 N3 119.1(3) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C41 120.4(4) . . ?
C35 C36 C41 121.7(3) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 117.7(4) . . ?
C35 C40 C44 122.7(3) . . ?
C39 C40 C44 119.5(4) . . ?
C36 C41 C43 110.1(4) . . ?
C36 C41 C42 113.2(4) . . ?
C43 C41 C42 108.1(4) . . ?
C36 C41 H41 108.4 . . ?
C43 C41 H41 108.4 . . ?
C42 C41 H41 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C40 109.9(3) . . ?
C45 C44 C46 109.5(4) . . ?
C40 C44 C46 112.9(4) . . ?
C45 C44 H44 108.1 . . ?
C40 C44 H44 108.1 . . ?
C46 C44 H44 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C56 C57 105.9(3) . . ?
O1 C56 H56A 110.6 . . ?
C57 C56 H56A 110.6 . . ?
O1 C56 H56B 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 102.8(5) . . ?
C56 C57 H57A 111.2 . . ?
C58 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C58 C57 H57B 111.2 . . ?
H57A C57 H57B 109.1 . . ?
C59 C58 C57 105.2(4) . . ?
C59 C58 H58A 110.7 . . ?
C57 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
O1 C59 C58 107.9(4) . . ?
O1 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
O1 C59 H59B 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
Si2 Sn1 Si3 99.01(4) . . ?
Si2 Sn1 Si1 100.51(4) . . ?
Si3 Sn1 Si1 94.56(4) . . ?
Si2 Sn1 Ca1 126.11(3) . . ?
Si3 Sn1 Ca1 108.07(3) . . ?
Si1 Sn1 Ca1 121.97(3) . . ?
C48 Si1 C47 106.2(3) . . ?
C48 Si1 C49 103.5(2) . . ?
C47 Si1 C49 106.2(3) . . ?
C48 Si1 Sn1 115.26(17) . . ?
C47 Si1 Sn1 110.26(16) . . ?
C49 Si1 Sn1 114.63(19) . . ?
C50 Si2 C51 106.3(3) . . ?
C50 Si2 C52 105.0(2) . . ?
C51 Si2 C52 106.8(3) . . ?
C50 Si2 Sn1 116.16(16) . . ?
C51 Si2 Sn1 110.91(16) . . ?
C52 Si2 Sn1 111.04(17) . . ?
C53 Si3 C54 107.0(3) . . ?
C53 Si3 C55 104.8(2) . . ?
C54 Si3 C55 106.6(2) . . ?
C53 Si3 Sn1 110.66(19) . . ?
C54 Si3 Sn1 110.69(17) . . ?
C55 Si3 Sn1 116.48(15) . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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
Ca1 N2 2.295(3) . ?
Ca1 O1 2.349(2) . ?
Ca1 N3 2.511(3) . ?
Ca1 N1 2.519(3) . ?
Ca1 Sn1 3.2564(7) . ?
O1 C59 1.440(5) . ?
O1 C56 1.459(4) . ?
N1 C13 1.293(4) . ?
N1 C9 1.440(4) . ?
N2 C19 1.379(4) . ?
N2 C24 1.385(4) . ?
N3 C34 1.287(4) . ?
N3 C35 1.446(4) . ?
C1A C2 1.507(11) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C3A C2 1.545(10) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1B C2 1.554(16) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C3B C2 1.416(18) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C2 C4 1.525(5) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C4 C5 1.399(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.369(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 C10 1.517(5) . ?
C10 C11 1.531(8) . ?
C10 C12 1.543(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.447(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 C19 1.410(4) . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C20 1.537(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(4) . ?
C18 C29 1.442(4) . ?
C20 C23 1.523(5) . ?
C20 C22 1.532(5) . ?
C20 C21 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.410(5) . ?
C24 C29 1.419(5) . ?
C25 C26 1.407(4) . ?
C25 C34 1.450(5) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 C30 1.534(5) . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C30 C31A 1.514(9) . ?
C30 C33A 1.517(10) . ?
C30 C32B 1.523(10) . ?
C30 C32A 1.559(9) . ?
C30 C31B 1.563(10) . ?
C30 C33B 1.569(9) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34 0.9500 . ?
C35 C40 1.405(5) . ?
C35 C36 1.406(5) . ?
C36 C37 1.404(6) . ?
C36 C41 1.512(6) . ?
C37 C38 1.387(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(6) . ?
C39 H39 0.9500 . ?
C40 C44 1.528(6) . ?
C41 C43 1.520(6) . ?
C41 C42 1.532(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.523(6) . ?
C44 C46 1.534(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C56 C57 1.484(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.503(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.465(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Sn1 Si2 2.5781(11) . ?
Sn1 Si3 2.5923(12) . ?
Sn1 Si1 2.6092(12) . ?
Si1 C48 1.876(5) . ?
Si1 C47 1.883(5) . ?
Si1 C49 1.893(5) . ?
Si2 C50 1.874(4) . ?
Si2 C51 1.881(5) . ?
Si2 C52 1.889(5) . ?
Si3 C53 1.885(5) . ?
Si3 C54 1.888(5) . ?
Si3 C55 1.896(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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
C3B C2 C4 C5 -98.6(16) . . . . ?
C1A C2 C4 C5 72.9(8) . . . . ?
C3A C2 C4 C5 -51.6(9) . . . . ?
C1B C2 C4 C5 35.8(15) . . . . ?
C3B C2 C4 C9 80.6(16) . . . . ?
C1A C2 C4 C9 -108.0(7) . . . . ?
C3A C2 C4 C9 127.5(9) . . . . ?
C1B C2 C4 C9 -145.1(14) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C2 C4 C5 C6 -179.6(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C6 C7 C8 C10 176.7(4) . . . . ?
C5 C4 C9 C8 -1.8(5) . . . . ?
C2 C4 C9 C8 179.0(4) . . . . ?
C5 C4 C9 N1 175.4(3) . . . . ?
C2 C4 C9 N1 -3.7(5) . . . . ?
C7 C8 C9 C4 1.4(6) . . . . ?
C10 C8 C9 C4 -175.6(4) . . . . ?
C7 C8 C9 N1 -175.9(3) . . . . ?
C10 C8 C9 N1 7.2(6) . . . . ?
C13 N1 C9 C4 74.4(4) . . . . ?
Ca1 N1 C9 C4 -104.8(3) . . . . ?
C13 N1 C9 C8 -108.3(4) . . . . ?
Ca1 N1 C9 C8 72.5(4) . . . . ?
C7 C8 C10 C11 -90.0(5) . . . . ?
C9 C8 C10 C11 86.8(5) . . . . ?
C7 C8 C10 C12 33.7(6) . . . . ?
C9 C8 C10 C12 -149.4(4) . . . . ?
C9 N1 C13 C14 -168.6(3) . . . . ?
Ca1 N1 C13 C14 10.6(5) . . . . ?
N1 C13 C14 C15 -166.7(3) . . . . ?
N1 C13 C14 C19 15.1(5) . . . . ?
C19 C14 C15 C16 -1.9(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 C17 2.9(5) . . . . ?
C14 C15 C16 C20 -172.4(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C20 C16 C17 C18 174.8(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
C16 C17 C18 C29 -178.8(3) . . . . ?
C24 N2 C19 C14 179.0(3) . . . . ?
Ca1 N2 C19 C14 -36.7(4) . . . . ?
C24 N2 C19 C18 0.1(3) . . . . ?
Ca1 N2 C19 C18 144.3(2) . . . . ?
C15 C14 C19 N2 179.9(3) . . . . ?
C13 C14 C19 N2 -1.9(5) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C13 C14 C19 C18 176.9(3) . . . . ?
C17 C18 C19 N2 -177.5(3) . . . . ?
C29 C18 C19 N2 -0.3(3) . . . . ?
C17 C18 C19 C14 3.5(4) . . . . ?
C29 C18 C19 C14 -179.3(3) . . . . ?
C15 C16 C20 C23 105.3(4) . . . . ?
C17 C16 C20 C23 -70.0(4) . . . . ?
C15 C16 C20 C22 -135.0(3) . . . . ?
C17 C16 C20 C22 49.8(4) . . . . ?
C15 C16 C20 C21 -14.5(5) . . . . ?
C17 C16 C20 C21 170.3(3) . . . . ?
C19 N2 C24 C25 -178.2(3) . . . . ?
Ca1 N2 C24 C25 37.1(4) . . . . ?
C19 N2 C24 C29 0.1(3) . . . . ?
Ca1 N2 C24 C29 -144.6(2) . . . . ?
N2 C24 C25 C26 179.1(3) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
N2 C24 C25 C34 -0.8(5) . . . . ?
C29 C24 C25 C34 -178.9(3) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C34 C25 C26 C27 -177.8(3) . . . . ?
C25 C26 C27 C28 -3.0(5) . . . . ?
C25 C26 C27 C30 178.1(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C30 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C24 2.8(5) . . . . ?
C27 C28 C29 C18 -179.4(3) . . . . ?
N2 C24 C29 C28 178.1(3) . . . . ?
C25 C24 C29 C28 -3.5(5) . . . . ?
N2 C24 C29 C18 -0.3(3) . . . . ?
C25 C24 C29 C18 178.2(3) . . . . ?
C17 C18 C29 C28 -1.0(6) . . . . ?
C19 C18 C29 C28 -177.7(3) . . . . ?
C17 C18 C29 C24 177.0(3) . . . . ?
C19 C18 C29 C24 0.3(3) . . . . ?
C26 C27 C30 C31A 78.5(7) . . . . ?
C28 C27 C30 C31A -100.4(6) . . . . ?
C26 C27 C30 C33A -16.4(7) . . . . ?
C28 C27 C30 C33A 164.7(6) . . . . ?
C26 C27 C30 C32B -137.0(6) . . . . ?
C28 C27 C30 C32B 44.1(7) . . . . ?
C26 C27 C30 C32A -160.7(5) . . . . ?
C28 C27 C30 C32A 20.4(6) . . . . ?
C26 C27 C30 C31B 102.7(7) . . . . ?
C28 C27 C30 C31B -76.2(7) . . . . ?
C26 C27 C30 C33B -42.7(6) . . . . ?
C28 C27 C30 C33B 138.4(5) . . . . ?
C35 N3 C34 C25 179.6(3) . . . . ?
Ca1 N3 C34 C25 -10.3(5) . . . . ?
C26 C25 C34 N3 166.9(3) . . . . ?
C24 C25 C34 N3 -13.2(6) . . . . ?
C34 N3 C35 C40 87.2(4) . . . . ?
Ca1 N3 C35 C40 -83.3(3) . . . . ?
C34 N3 C35 C36 -94.7(4) . . . . ?
Ca1 N3 C35 C36 94.8(3) . . . . ?
C40 C35 C36 C37 2.2(5) . . . . ?
N3 C35 C36 C37 -175.9(3) . . . . ?
C40 C35 C36 C41 -174.8(3) . . . . ?
N3 C35 C36 C41 7.1(5) . . . . ?
C35 C36 C37 C38 -0.5(6) . . . . ?
C41 C36 C37 C38 176.5(4) . . . . ?
C36 C37 C38 C39 -2.0(8) . . . . ?
C37 C38 C39 C40 2.8(8) . . . . ?
C36 C35 C40 C39 -1.4(6) . . . . ?
N3 C35 C40 C39 176.7(4) . . . . ?
C36 C35 C40 C44 175.4(3) . . . . ?
N3 C35 C40 C44 -6.5(5) . . . . ?
C38 C39 C40 C35 -1.2(7) . . . . ?
C38 C39 C40 C44 -178.0(5) . . . . ?
C37 C36 C41 C43 -84.3(5) . . . . ?
C35 C36 C41 C43 92.5(5) . . . . ?
C37 C36 C41 C42 36.8(5) . . . . ?
C35 C36 C41 C42 -146.3(4) . . . . ?
C35 C40 C44 C45 -93.9(5) . . . . ?
C39 C40 C44 C45 82.8(5) . . . . ?
C35 C40 C44 C46 143.5(4) . . . . ?
C39 C40 C44 C46 -39.8(6) . . . . ?
C59 O1 C56 C57 20.6(5) . . . . ?
Ca1 O1 C56 C57 -173.5(4) . . . . ?
O1 C56 C57 C58 -31.5(7) . . . . ?
C56 C57 C58 C59 30.8(8) . . . . ?
C56 O1 C59 C58 -0.7(6) . . . . ?
Ca1 O1 C59 C58 -168.6(4) . . . . ?
C57 C58 C59 O1 -19.1(7) . . . . ?
