#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:52:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109523.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_7109523
loop_
_publ_author_name
'Beatrix E. K. Barth'
'Eliza Leusmann'
'Klaus Harms'
'Stefanie Dehnen'
_publ_section_title
;
 Towards the installation of transition metal ions on donor ligand
 decorated tin sulfide clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              6590
_journal_paper_doi               10.1039/c3cc43649g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C77 H104 N16 O7 S10 Sn6'
_chemical_formula_weight         2398.50
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.153(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0812(11)
_cell_length_b                   22.5874(14)
_cell_length_c                   16.9755(13)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.8
_cell_volume                     4986.9(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.803
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0463
_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)+(0.0241P)²]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2484
_reflns_number_total             4651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc43649g.txt
_cod_data_source_block           3b
_cod_database_code               7109523
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.845
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4495(5) 0.6470(4) 0.1786(6) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.4243 0.6107 0.1515 0.109 Uiso 1 1 calc R U . . .
H1B H 0.4184 0.6815 0.1504 0.109 Uiso 1 1 calc R U . . .
H1C H 0.4310 0.6468 0.2330 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5675(5) 0.6503(3) 0.1801(5) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.6123(5) 0.7039(3) 0.2245(6) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.5761 0.7099 0.2722 0.073 Uiso 1 1 calc R U . . .
H3B H 0.5997 0.7393 0.1903 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7273(6) 0.6989(4) 0.2498(5) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.9344(6) 0.6334(3) 0.2237(6) 0.053(2) Uani 1 1 d . . . . .
C8 C 1.0413(6) 0.6177(4) 0.2514(6) 0.056(2) Uani 1 1 d . . . . .
C10 C 1.1994(6) 0.5894(4) 0.2174(6) 0.075(3) Uani 1 1 d . . . . .
H10 H 1.2427 0.5806 0.1774 0.090 Uiso 1 1 calc R U . . .
C11 C 1.2382(6) 0.5842(4) 0.2941(6) 0.074(3) Uani 1 1 d . . . . .
H11 H 1.3075 0.5720 0.3071 0.089 Uiso 1 1 calc R U . . .
C12 C 1.1773(7) 0.5964(5) 0.3536(6) 0.084(3) Uani 1 1 d . . . . .
H12 H 1.2030 0.5932 0.4079 0.100 Uiso 1 1 calc R U . . .
C13 C 1.0765(7) 0.6136(5) 0.3302(6) 0.080(3) Uani 1 1 d . . . . .
H13 H 1.0318 0.6225 0.3692 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5972(6) 0.6468(4) 0.0956(5) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.6721 0.6497 0.0966 0.094 Uiso 1 1 calc R U . . .
H14B H 0.5649 0.6796 0.0642 0.094 Uiso 1 1 calc R U . . .
H14C H 0.5737 0.6091 0.0716 0.094 Uiso 1 1 calc R U . . .
C15 C 0.7832(7) 0.7543(4) 0.2775(7) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.8366 0.7447 0.3206 0.126 Uiso 1 1 calc R U . . .
H15B H 0.7345 0.7825 0.2967 0.126 Uiso 1 1 calc R U . . .
H15C H 0.8150 0.7720 0.2334 0.126 Uiso 1 1 calc R U . . .
C16 C 0.9053(5) 0.6420(4) 0.1368(6) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.8658(6) 0.7100(4) 0.0383(6) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.8551 0.7499 0.0217 0.075 Uiso 1 1 calc R U . . .
C19 C 0.8542(6) 0.6671(5) -0.0175(6) 0.066(3) Uani 1 1 d . . . . .
H19 H 0.8369 0.6769 -0.0717 0.079 Uiso 1 1 calc R U . . .
C20 C 0.8681(6) 0.6088(4) 0.0054(6) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.8586 0.5779 -0.0327 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8952(6) 0.5961(4) 0.0826(6) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.9070 0.5564 0.0994 0.070 Uiso 1 1 calc R U . . .
N5 N 0.7679(4) 0.6483(3) 0.2473(4) 0.0468(16) Uani 1 1 d . . . . .
N6 N 0.8713(4) 0.6398(3) 0.2766(4) 0.0517(18) Uani 1 1 d . . . . .
N9 N 1.1017(5) 0.6066(3) 0.1949(5) 0.067(2) Uani 1 1 d . . . . .
N17 N 0.8911(5) 0.7000(3) 0.1147(5) 0.0583(19) Uani 1 1 d . . . . .
S1 S 0.65208(14) 0.58883(9) 0.38804(13) 0.0500(5) Uani 1 1 d . . . . .
S2 S 0.49191(19) 0.5000 0.24761(18) 0.0476(7) Uani 1 2 d S T P . .
S3 S 0.74955(19) 0.5000 0.20443(19) 0.0471(7) Uani 1 2 d S T P . .
S4 S 0.3871(2) 0.5000 0.43564(18) 0.0542(8) Uani 1 2 d S T P . .
Sn1 Sn 0.63379(4) 0.57400(2) 0.24649(3) 0.04361(16) Uani 1 1 d . . . . .
Sn2 Sn 0.56579(5) 0.5000 0.42063(5) 0.0453(2) Uani 1 2 d S T P . .
C901 C 0.0518(15) 0.5241(10) 0.5631(17) 0.073(7) Uani 0.5 1 d . U P A 1
H90A H 0.1051 0.5463 0.5932 0.088 Uiso 0.5 1 d R U P A 1
H90B H 0.0029 0.5121 0.5983 0.088 Uiso 0.5 1 d R U P A 1
C902 C 0.0929(15) 0.4716(10) 0.5302(17) 0.073(7) Uani 0.5 1 d . U P A 1
H90C H 0.1336 0.4822 0.4885 0.087 Uiso 0.5 1 d R U P A 1
H90D H 0.1344 0.4493 0.5698 0.087 Uiso 0.5 1 d R U P A 1
O901 O 0.0000 0.5615(4) 0.5000 0.082(3) Uani 1 2 d S TU P . .
C905 C 0.362(2) 0.492(4) 0.0286(17) 0.066(11) Uani 0.25 1 d . U P B -1
H90K H 0.4336 0.5030 0.0450 0.099 Uiso 0.25 1 calc R U P B -1
H90L H 0.3304 0.5216 -0.0085 0.099 Uiso 0.25 1 calc R U P B -1
H90M H 0.3600 0.4531 0.0028 0.099 Uiso 0.25 1 calc R U P B -1
O904 O 0.3118(14) 0.490(2) 0.0904(13) 0.066(11) Uani 0.25 1 d . U P B -1
H904 H 0.3536 0.4887 0.1316 0.099 Uiso 0.25 1 calc R U P B -1
C904 C 0.574(2) 0.2139(12) 0.5273(18) 0.139(9) Uani 0.5 1 d . U P C -1
H90H H 0.5223 0.1844 0.5075 0.208 Uiso 0.5 1 calc R U P C -1
H90I H 0.5491 0.2355 0.5717 0.208 Uiso 0.5 1 calc R U P C -1
H90J H 0.6385 0.1939 0.5454 0.208 Uiso 0.5 1 calc R U P C -1
O903 O 0.5900(17) 0.2547(8) 0.4651(14) 0.150(7) Uani 0.5 1 d . U P C -1
H903 H 0.6466 0.2473 0.4480 0.226 Uiso 0.5 1 calc R U P C -1
C903 C 0.5432(16) 0.3022(9) 0.5364(12) 0.081(6) Uani 0.5 1 d . U P D -2
H90E H 0.4889 0.3183 0.4981 0.121 Uiso 0.5 1 calc R U P D -2
H90F H 0.5969 0.2844 0.5080 0.121 Uiso 0.5 1 calc R U P D -2
H90G H 0.5730 0.3341 0.5706 0.121 Uiso 0.5 1 calc R U P D -2
O902 O 0.5014(13) 0.2589(8) 0.5829(8) 0.111(6) Uani 0.5 1 d . U P D -2
H902 H 0.4879 0.2283 0.5555 0.167 Uiso 0.5 1 calc R U P D -2
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'
S S 0.1246 0.1234 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C14 112.6(7) . .
C3 C2 C1 112.3(7) . .
C14 C2 C1 109.7(7) . .
C3 C2 Sn1 105.3(5) . .
C14 C2 Sn1 108.5(5) . .
C1 C2 Sn1 108.2(5) . .
C2 C3 C4 113.5(6) . .
C2 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
N5 C4 C15 125.0(7) . .
N5 C4 C3 117.6(7) . .
C15 C4 C3 117.4(7) . .
N6 C7 C8 117.5(8) . .
N6 C7 C16 123.9(7) . .
C8 C7 C16 118.7(8) . .
N9 C8 C13 121.8(8) . .
N9 C8 C7 115.7(8) . .
C13 C8 C7 122.5(8) . .
N9 C10 C11 122.9(9) . .
N9 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C10 C11 C12 120.1(8) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 116.8(10) . .
C11 C12 H12 121.6 . .
C13 C12 H12 121.6 . .
C8 C13 C12 120.4(9) . .
C8 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C2 C14 H14A 109.5 . .
C2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 C15 H15A 109.5 . .
C4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N17 C16 C21 122.2(8) . .
N17 C16 C7 114.1(8) . .
C21 C16 C7 123.7(8) . .
N17 C18 C19 124.1(9) . .
N17 C18 H18 117.9 . .
C19 C18 H18 117.9 . .
C18 C19 C20 119.0(9) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C21 C20 C19 119.2(9) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C16 118.9(8) . .
C20 C21 H21 120.5 . .
C16 C21 H21 120.5 . .
C4 N5 N6 120.3(6) . .
C4 N5 Sn1 108.6(5) . .
N6 N5 Sn1 125.2(4) . .
C7 N6 N5 115.6(7) . .
C8 N9 C10 117.9(8) . .
C18 N17 C16 116.5(8) . .
Sn2 S1 Sn1 96.59(7) . .
Sn1 S2 Sn1 83.95(8) 6_565 .
Sn1 S3 Sn1 87.63(9) 6_565 .
Sn2 S4 Sn2 87.79(9) . 5_666
C2 Sn1 S1 113.3(2) . .
C2 Sn1 S3 128.3(2) . .
S1 Sn1 S3 113.10(9) . .
C2 Sn1 N5 72.8(2) . .
S1 Sn1 N5 84.47(16) . .
S3 Sn1 N5 90.27(15) . .
C2 Sn1 S2 106.1(2) . .
S1 Sn1 S2 94.58(9) . .
S3 Sn1 S2 91.67(6) . .
N5 Sn1 S2 178.05(16) . .
S4 Sn2 S1 121.17(5) . .
S4 Sn2 S1 121.17(5) . 6_565
S1 Sn2 S1 113.75(10) . 6_565
S4 Sn2 S4 92.22(9) . 5_666
S1 Sn2 S4 98.93(6) . 5_666
S1 Sn2 S4 98.93(6) 6_565 5_666
C902 C901 C901 97(3) 6_565 6_565
C902 C901 C902 62(3) 6_565 .
C901 C901 C902 34.5(10) 6_565 .
C902 C901 O901 74(3) 6_565 .
C901 C901 O901 125.1(10) 6_565 .
C902 C901 O901 111(3) . .
C902 C901 H90A 79.0 6_565 .
C901 C901 H90A 121.5 6_565 .
C902 C901 H90A 110.9 . .
O901 C901 H90A 109.8 . .
C902 C901 H90B 170.0 6_565 .
C901 C901 H90B 73.6 6_565 .
C902 C901 H90B 108.1 . .
O901 C901 H90B 109.2 . .
H90A C901 H90B 108.2 . .
C901 C902 C902 83(3) 6_565 6_565
C901 C902 C901 49(3) 6_565 .
C902 C902 C901 34.5(10) 6_565 .
C901 C902 O901 74(3) 6_565 5_566
C902 C902 O901 120.6(9) 6_565 5_566
C901 C902 O901 103.0(15) . 5_566
C901 C902 H90C 157.9 6_565 .
C902 C902 H90C 75.6 6_565 .
C901 C902 H90C 109.9 . .
O901 C902 H90C 111.8 5_566 .
C901 C902 H90D 87.0 6_565 .
C902 C902 H90D 121.6 6_565 .
C901 C902 H90D 111.5 . .
O901 C902 H90D 111.2 5_566 .
H90C C902 H90D 109.2 . .
C901 O901 C901 109.9(19) . 2_556
C901 O901 C902 105.1(10) . 5_566
C901 O901 C902 32.4(11) 2_556 5_566
C901 O901 C902 32.4(11) . 6_565
C901 O901 C902 105.1(10) 2_556 6_565
C902 O901 C902 118.8(18) 5_566 6_565
O904 C905 H90K 109.5 . .
O904 C905 H90L 109.5 . .
H90K C905 H90L 109.5 . .
O904 C905 H90M 109.5 . .
H90K C905 H90M 109.5 . .
H90L C905 H90M 109.5 . .
C905 O904 H904 109.5 . .
O903 C904 H90H 109.5 . .
O903 C904 H90I 109.5 . .
H90H C904 H90I 109.5 . .
O903 C904 H90J 109.5 . .
H90H C904 H90J 109.5 . .
H90I C904 H90J 109.5 . .
C904 O903 H903 109.5 . .
O902 C903 H90E 109.5 . .
O902 C903 H90F 109.5 . .
H90E C903 H90F 109.5 . .
O902 C903 H90G 109.5 . .
H90E C903 H90G 109.5 . .
H90F C903 H90G 109.5 . .
C903 O902 H902 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.543(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.513(11) .
C2 C14 1.528(11) .
C2 Sn1 2.186(7) .
C3 C4 1.523(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N5 1.263(9) .
C4 C15 1.499(11) .
C7 N6 1.292(10) .
C7 C8 1.470(10) .
C7 C16 1.495(12) .
C8 N9 1.330(10) .
C8 C13 1.371(11) .
C10 N9 1.351(10) .
C10 C11 1.351(12) .
C10 H10 0.9500 .
C11 C12 1.379(12) .
C11 H11 0.9500 .
C12 C13 1.391(11) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 N17 1.369(10) .
C16 C21 1.383(11) .
C18 N17 1.322(11) .
C18 C19 1.354(12) .
C18 H18 0.9500 .
C19 C20 1.380(12) .
C19 H19 0.9500 .
C20 C21 1.351(11) .
C20 H20 0.9500 .
C21 H21 0.9500 .
N5 N6 1.403(8) .
N5 Sn1 2.427(6) .
S1 Sn2 2.396(2) .
S1 Sn1 2.413(2) .
S2 Sn1 2.4992(19) 6_565
S2 Sn1 2.4992(19) .
S3 Sn1 2.4142(19) 6_565
S3 Sn1 2.4142(19) .
S4 Sn2 2.379(3) .
S4 Sn2 2.452(3) 5_666
Sn2 S1 2.396(2) 6_565
Sn2 S4 2.452(3) 5_666
C901 C902 0.82(3) 6_565
C901 C901 1.09(4) 6_565
C901 C902 1.44(2) .
C901 O901 1.47(3) .
C901 H90A 0.9600 .
C901 H90B 0.9599 .
C902 C901 0.82(3) 6_565
C902 C902 1.28(5) 6_565
C902 O901 1.47(2) 5_566
C902 H90C 0.9604 .
C902 H90D 0.9599 .
O901 C901 1.47(3) 2_556
O901 C902 1.47(2) 5_566
O901 C902 1.47(2) 6_565
C905 O904 1.30(3) .
C905 H90K 0.9800 .
C905 H90L 0.9800 .
C905 H90M 0.9800 .
O904 H904 0.8400 .
C904 O903 1.43(3) .
C904 H90H 0.9800 .
C904 H90I 0.9800 .
C904 H90J 0.9800 .
O903 H903 0.8400 .
C903 O902 1.40(2) .
C903 H90E 0.9800 .
C903 H90F 0.9800 .
C903 H90G 0.9800 .
O902 H902 0.8400 .
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_4
C14 C2 C3 C4 -73.9(9) . .
C1 C2 C3 C4 161.6(7) . .
Sn1 C2 C3 C4 44.2(8) . .
C2 C3 C4 N5 -14.7(12) . .
C2 C3 C4 C15 166.5(8) . .
N6 C7 C8 N9 174.6(7) . .
C16 C7 C8 N9 -6.6(11) . .
N6 C7 C8 C13 -4.1(13) . .
C16 C7 C8 C13 174.7(8) . .
N9 C10 C11 C12 0.2(16) . .
C10 C11 C12 C13 0.4(15) . .
N9 C8 C13 C12 -1.1(15) . .
C7 C8 C13 C12 177.5(9) . .
C11 C12 C13 C8 0.1(15) . .
N6 C7 C16 N17 73.0(10) . .
C8 C7 C16 N17 -105.8(8) . .
N6 C7 C16 C21 -108.2(9) . .
C8 C7 C16 C21 73.1(10) . .
N17 C18 C19 C20 0.9(14) . .
C18 C19 C20 C21 -1.6(13) . .
C19 C20 C21 C16 1.9(12) . .
N17 C16 C21 C20 -1.5(12) . .
C7 C16 C21 C20 179.7(7) . .
C15 C4 N5 N6 4.4(13) . .
C3 C4 N5 N6 -174.2(7) . .
C15 C4 N5 Sn1 158.8(7) . .
C3 C4 N5 Sn1 -19.8(9) . .
C8 C7 N6 N5 -173.3(6) . .
C16 C7 N6 N5 7.9(11) . .
C4 N5 N6 C7 -105.6(9) . .
Sn1 N5 N6 C7 104.5(7) . .
C13 C8 N9 C10 1.7(13) . .
C7 C8 N9 C10 -177.1(7) . .
C11 C10 N9 C8 -1.2(14) . .
C19 C18 N17 C16 -0.5(12) . .
C21 C16 N17 C18 0.8(11) . .
C7 C16 N17 C18 179.7(7) . .
C902 C901 C902 C901 179.996(10) 6_565 6_565
O901 C901 C902 C901 -122(2) . 6_565
C901 C901 C902 C902 180.004(15) 6_565 6_565
O901 C901 C902 C902 58(2) . 6_565
C902 C901 C902 O901 -125.8(18) 6_565 5_566
C901 C901 C902 O901 54.2(18) 6_565 5_566
O901 C901 C902 O901 -68.1(15) . 5_566
C902 C901 O901 C901 87(3) 6_565 2_556
C901 C901 O901 C901 0.002(12) 6_565 2_556
C902 C901 O901 C901 35.8(10) . 2_556
C902 C901 O901 C902 121(3) 6_565 5_566
C901 C901 O901 C902 33.7(10) 6_565 5_566
C902 C901 O901 C902 69.5(14) . 5_566
C901 C901 O901 C902 -87(3) 6_565 6_565
C902 C901 O901 C902 -51(3) . 6_565
