#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/53/1515303.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_1515303
loop_
_publ_author_name
'Tian, Yongming'
'Beavers, Christine M.'
'Busani, Tito'
'Martin, Kathleen E.'
'Jacobsen, John L.'
'Mercado, Brandon Q.'
'Swartzentruber, Brian S.'
'van Swol, Frank'
'Medforth, Craig J.'
'Shelnutt, John A.'
_publ_section_title
;
 Binary ionic porphyrin nanosheets: electronic and light-harvesting
 properties regulated by crystal structure.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              1695
_journal_page_last               1700
_journal_paper_doi               10.1039/c2nr11826b
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C88 H89.45 N12 O28.47 S4 Sn Zn'
_chemical_formula_weight         2082.98
_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
_cell_angle_alpha                94.052(3)
_cell_angle_beta                 104.128(3)
_cell_angle_gamma                106.292(3)
_cell_formula_units_Z            3
_cell_length_a                   17.1975(9)
_cell_length_b                   22.7109(11)
_cell_length_c                   23.2400(12)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.1329
_cell_measurement_theta_min      2.3764
_cell_volume                     8353.9(8)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source
'Beamline 11.3.1 at the Advanced Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78267
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2036
_refine_ls_number_reflns         23249
_refine_ls_number_restraints     1062
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0821
_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)+(0.1962P)²+14.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                15932
_reflns_number_total             23249
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2nr11826b.txt
_cod_data_source_block           cb183test
_cod_original_cell_volume        8353.9(7)
_cod_database_code               1515303
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.0000 1.0000 0.0000 0.0446(2) Uani 1 2 d S . .
O1 O 0.8980(3) 0.9762(2) -0.0733(2) 0.0584(13) Uani 1 1 d . . .
N1 N 1.0700(3) 1.0474(2) -0.0537(3) 0.0454(13) Uani 1 1 d . . .
N2 N 1.0277(3) 0.9189(2) -0.0233(3) 0.0474(14) Uani 1 1 d . A .
N4 N 0.9614(4) 0.6904(3) 0.1190(3) 0.0627(17) Uani 1 1 d . A .
C1 C 1.0746(4) 1.1057(3) -0.0674(3) 0.0487(17) Uani 1 1 d . . .
C2 C 1.1192(5) 1.1170(3) -0.1116(3) 0.0565(19) Uani 1 1 d . . .
H2A H 1.1328 1.1542 -0.1276 0.068 Uiso 1 1 calc R . .
C3 C 1.1388(5) 1.0657(3) -0.1270(4) 0.059(2) Uani 1 1 d . . .
H3A H 1.1680 1.0607 -0.1554 0.070 Uiso 1 1 calc R . .
C4 C 1.1060(4) 1.0195(3) -0.0912(3) 0.0489(17) Uani 1 1 d . A .
C5 C 1.1048(5) 0.9576(3) -0.0958(3) 0.0531(18) Uani 1 1 d . . .
C6 C 1.0693(4) 0.9113(3) -0.0658(3) 0.0470(17) Uani 1 1 d . A .
C7 C 1.0704(4) 0.8486(3) -0.0710(3) 0.0484(17) Uani 1 1 d . . .
H7A H 1.0939 0.8305 -0.0973 0.058 Uiso 1 1 calc R A .
C8 C 1.0328(4) 0.8203(3) -0.0328(3) 0.0496(18) Uani 1 1 d . A .
H8A H 1.0256 0.7788 -0.0269 0.060 Uiso 1 1 calc R . .
C9 C 1.0048(4) 0.8641(3) -0.0015(3) 0.0459(17) Uani 1 1 d . . .
C10 C 0.9614(4) 0.8537(3) 0.0425(3) 0.0484(17) Uani 1 1 d . . .
C11_7 C 1.1370(6) 0.9367(7) -0.1453(5) 0.060(2) Uani 0.659(10) 1 d PDU A 1
C12_7 C 1.0845(8) 0.9101(7) -0.2021(5) 0.077(3) Uani 0.659(10) 1 d PDU A 1
H12A_7 H 1.0263 0.9041 -0.2102 0.092 Uiso 0.659(10) 1 calc PR A 1
C13_7 C 1.1169(8) 0.8923(7) -0.2471(6) 0.084(3) Uani 0.659(10) 1 d PDU A 1
H13A_7 H 1.0823 0.8758 -0.2862 0.101 Uiso 0.659(10) 1 calc PR A 1
N3_7 N 1.2002(7) 0.8998(6) -0.2324(5) 0.079(3) Uani 0.659(10) 1 d PDU A 1
C14_7 C 1.2538(10) 0.9209(9) -0.1780(6) 0.088(3) Uani 0.659(10) 1 d PDU A 1
H14A_7 H 1.3104 0.9217 -0.1699 0.105 Uiso 0.659(10) 1 calc PR A 1
C15_7 C 1.2214(8) 0.9417(7) -0.1337(6) 0.074(3) Uani 0.659(10) 1 d PDU A 1
H15A_7 H 1.2577 0.9593 -0.0953 0.088 Uiso 0.659(10) 1 calc PR A 1
C21_7 C 1.2357(10) 0.8834(8) -0.2845(6) 0.107(5) Uani 0.659(10) 1 d PDU A 1
H21A_7 H 1.1957 0.8468 -0.3108 0.161 Uiso 0.659(10) 1 calc PR A 1
H21B_7 H 1.2887 0.8754 -0.2683 0.161 Uiso 0.659(10) 1 calc PR A 1
H21C_7 H 1.2449 0.9179 -0.3070 0.161 Uiso 0.659(10) 1 calc PR A 1
C11_8 C 1.1647(13) 0.9437(15) -0.1321(11) 0.069(4) Uiso 0.341(10) 1 d PDU A 2
C12_8 C 1.1210(13) 0.9048(13) -0.1860(11) 0.079(3) Uiso 0.341(10) 1 d PDU A 2
H12I_8 H 1.0619 0.8890 -0.1966 0.095 Uiso 0.341(10) 1 calc PR A 2
C13_8 C 1.1658(15) 0.8895(15) -0.2242(11) 0.088(3) Uiso 0.341(10) 1 d PDU A 2
H13B_8 H 1.1391 0.8653 -0.2622 0.106 Uiso 0.341(10) 1 calc PR A 2
N3_8 N 1.2501(14) 0.9118(13) -0.2026(10) 0.089(4) Uiso 0.341(10) 1 d PDU A 2
C14_8 C 1.3003(16) 0.9516(13) -0.1485(11) 0.087(4) Uiso 0.341(10) 1 d PDU A 2
H14B_8 H 1.3595 0.9659 -0.1377 0.105 Uiso 0.341(10) 1 calc PR A 2
C15_8 C 1.2520(14) 0.9670(13) -0.1129(9) 0.077(5) Uiso 0.341(10) 1 d PDU A 2
H15B_8 H 1.2787 0.9932 -0.0759 0.093 Uiso 0.341(10) 1 calc PR A 2
C21_8 C 1.3035(18) 0.8970(18) -0.2435(13) 0.126(9) Uiso 0.341(10) 1 d PDU A 2
H21H_8 H 1.2926 0.8525 -0.2511 0.189 Uiso 0.341(10) 1 calc PR A 2
H21I_8 H 1.3629 0.9169 -0.2236 0.189 Uiso 0.341(10) 1 calc PR A 2
H21J_8 H 1.2885 0.9124 -0.2812 0.189 Uiso 0.341(10) 1 calc PR A 2
C16 C 0.9589(4) 0.7956(3) 0.0675(3) 0.0463(16) Uani 1 1 d . . .
C17 C 1.0343(5) 0.7858(4) 0.0962(4) 0.061(2) Uani 1 1 d . A .
H17A H 1.0856 0.8160 0.0984 0.073 Uiso 1 1 calc R . .
C18 C 1.0352(5) 0.7329(4) 0.1214(4) 0.064(2) Uani 1 1 d . . .
H18A H 1.0866 0.7264 0.1400 0.077 Uiso 1 1 calc R A .
C19 C 0.8884(5) 0.6975(3) 0.0924(4) 0.062(2) Uani 1 1 d . . .
H19A H 0.8381 0.6667 0.0911 0.075 Uiso 1 1 calc R A .
C20 C 0.8857(5) 0.7500(3) 0.0662(4) 0.061(2) Uani 1 1 d . A .
H20A H 0.8333 0.7546 0.0472 0.073 Uiso 1 1 calc R . .
C22 C 0.9640(7) 0.6341(4) 0.1490(5) 0.094(3) Uani 1 1 d . . .
H22A H 0.9221 0.5976 0.1237 0.140 Uiso 1 1 calc R A .
H22B H 0.9520 0.6392 0.1874 0.140 Uiso 1 1 calc R . .
H22C H 1.0195 0.6291 0.1552 0.140 Uiso 1 1 calc R . .
Zn1 Zn 0.67173(5) 0.55171(3) 0.04749(4) 0.0467(2) Uani 1 1 d . . .
S301 S 0.40932(16) 0.73383(13) -0.26473(11) 0.0788(7) Uani 1 1 d . . .
S302 S 0.5532(4) 0.1781(3) -0.2051(3) 0.138(2) Uani 0.722(11) 1 d PDU B 1
O305 O 0.5159(9) 0.1889(8) -0.2649(5) 0.176(5) Uani 0.722(11) 1 d PDU B 1
O306 O 0.6378(5) 0.1775(6) -0.1965(6) 0.150(4) Uani 0.722(11) 1 d PDU B 1
O307 O 0.4998(8) 0.1271(5) -0.1870(6) 0.170(5) Uani 0.722(11) 1 d PDU B 1
S302 S 0.5677(13) 0.1934(9) -0.2225(9) 0.140(4) Uiso 0.278(11) 1 d PDU B 2
O305 O 0.572(2) 0.1478(16) -0.1832(14) 0.142(6) Uiso 0.278(11) 1 d PDU B 2
O306 O 0.6391(15) 0.2122(15) -0.2456(15) 0.137(8) Uiso 0.278(11) 1 d PDU B 2
O307 O 0.4885(14) 0.178(2) -0.2676(17) 0.157(7) Uiso 0.278(11) 1 d PDU B 2
S303 S 0.97040(15) 0.36959(14) 0.34222(12) 0.0840(7) Uani 1 1 d . . .
S304 S 0.7922(2) 0.93869(11) 0.28916(12) 0.0854(7) Uani 1 1 d . . .
O301 O 0.7823(3) 0.5763(3) 0.0137(3) 0.0636(14) Uani 1 1 d D . .
H301 H 0.817(5) 0.558(4) 0.007(4) 0.095 Uiso 1 1 d D . .
H302 H 0.784(6) 0.604(3) -0.010(3) 0.095 Uiso 1 1 d D . .
O302 O 0.4742(5) 0.7682(4) -0.2872(4) 0.113(3) Uani 1 1 d . . .
O303 O 0.3587(5) 0.6802(4) -0.3113(3) 0.124(3) Uani 1 1 d . . .
O304 O 0.3591(7) 0.7628(5) -0.2461(4) 0.163(5) Uani 1 1 d . . .
O308 O 1.0564(4) 0.4004(5) 0.3525(4) 0.137(3) Uani 1 1 d . . .
O309 O 0.9386(5) 0.3682(5) 0.3922(3) 0.137(4) Uani 1 1 d . . .
O310 O 0.9541(6) 0.3081(4) 0.3103(4) 0.132(3) Uani 1 1 d . . .
O311 O 0.7644(8) 0.9333(4) 0.3412(4) 0.150(4) Uani 1 1 d . . .
O312 O 0.7538(8) 0.9690(4) 0.2467(4) 0.169(5) Uani 1 1 d . . .
O313 O 0.8805(7) 0.9647(4) 0.3070(6) 0.168(4) Uani 1 1 d . . .
N301 N 0.6459(3) 0.6341(2) 0.0433(3) 0.0469(14) Uani 1 1 d . . .
N302 N 0.7306(3) 0.5810(2) 0.1377(3) 0.0478(14) Uani 1 1 d . . .
N303 N 0.6831(3) 0.4658(2) 0.0567(3) 0.0474(14) Uani 1 1 d . . .
N304 N 0.5883(4) 0.5167(3) -0.0350(3) 0.0502(14) Uani 1 1 d . . .
C301 C 0.6772(4) 0.6857(3) 0.0869(3) 0.0483(17) Uani 1 1 d . . .
C302 C 0.6211(4) 0.7180(3) 0.0018(3) 0.0520(18) Uani 1 1 d . . .
H30A H 0.6029 0.7422 -0.0266 0.062 Uiso 1 1 calc R . .
C303 C 0.6622(5) 0.7379(3) 0.0600(4) 0.061(2) Uani 1 1 d . . .
H30B H 0.6784 0.7788 0.0798 0.073 Uiso 1 1 calc R . .
C304 C 0.6102(4) 0.6524(3) -0.0088(3) 0.0460(16) Uani 1 1 d . . .
C305 C 0.5628(4) 0.6134(3) -0.0626(3) 0.0486(17) Uani 1 1 d . . .
C306 C 0.5472(4) 0.5488(3) -0.0724(3) 0.0517(18) Uani 1 1 d . . .
C307 C 0.4898(5) 0.5062(4) -0.1253(4) 0.064(2) Uani 1 1 d . . .
H30C H 0.4532 0.5163 -0.1574 0.077 Uiso 1 1 calc R . .
C308 C 0.4987(5) 0.4516(4) -0.1198(4) 0.066(2) Uani 1 1 d . . .
H30D H 0.4689 0.4151 -0.1472 0.079 Uiso 1 1 calc R . .
C309 C 0.5630(5) 0.4569(3) -0.0635(4) 0.0574(19) Uani 1 1 d . . .
C310 C 0.5987(5) 0.4116(3) -0.0436(4) 0.0570(19) Uani 1 1 d . . .
C311 C 0.6597(4) 0.4183(3) 0.0120(3) 0.0517(18) Uani 1 1 d . . .
C312 C 0.7027(5) 0.3735(3) 0.0305(4) 0.060(2) Uani 1 1 d . . .
H31A H 0.6981 0.3365 0.0072 0.072 Uiso 1 1 calc R . .
C313 C 0.7496(5) 0.3944(3) 0.0866(4) 0.060(2) Uani 1 1 d . . .
H31B H 0.7843 0.3750 0.1108 0.072 Uiso 1 1 calc R . .
C314 C 0.7369(4) 0.4531(3) 0.1034(4) 0.0500(18) Uani 1 1 d . . .
C315 C 0.7747(4) 0.4899(3) 0.1605(3) 0.0532(18) Uani 1 1 d . . .
C316 C 0.7673(4) 0.5473(3) 0.1764(3) 0.0477(17) Uani 1 1 d . . .
C317 C 0.8025(6) 0.5833(4) 0.2353(4) 0.068(2) Uani 1 1 d . . .
H31C H 0.8314 0.5710 0.2698 0.081 Uiso 1 1 calc R . .
C318 C 0.7867(5) 0.6377(4) 0.2321(4) 0.063(2) Uani 1 1 d . . .
H31D H 0.8019 0.6703 0.2639 0.076 Uiso 1 1 calc R . .
C319 C 0.7419(5) 0.6368(3) 0.1707(3) 0.0530(18) Uani 1 1 d . . .
C320 C 0.7175(4) 0.6866(3) 0.1465(3) 0.0506(17) Uani 1 1 d . . .
C321 C 0.5256(4) 0.6427(3) -0.1126(3) 0.0508(18) Uani 1 1 d . . .
C322 C 0.4462(5) 0.6500(3) -0.1197(4) 0.0557(19) Uani 1 1 d . . .
H32A H 0.4157 0.6353 -0.0924 0.067 Uiso 1 1 calc R . .
C323 C 0.4111(5) 0.6779(3) -0.1650(3) 0.0534(18) Uani 1 1 d . . .
H32B H 0.3571 0.6817 -0.1687 0.064 Uiso 1 1 calc R . .
C324 C 0.4551(5) 0.7005(4) -0.2052(3) 0.0579(19) Uani 1 1 d . . .
C325 C 0.5355(5) 0.6951(5) -0.1994(4) 0.085(3) Uani 1 1 d . . .
H32C H 0.5662 0.7108 -0.2263 0.102 Uiso 1 1 calc R . .
C326 C 0.5694(5) 0.6660(5) -0.1533(4) 0.081(3) Uani 1 1 d . . .
H32D H 0.6233 0.6621 -0.1494 0.097 Uiso 1 1 calc R . .
C327 C 0.5771(5) 0.3524(4) -0.0864(4) 0.065(2) Uani 1 1 d . B .
C328 C 0.5955(8) 0.3571(5) -0.1427(5) 0.101(3) Uani 1 1 d . . .
H32E H 0.6143 0.3963 -0.1543 0.121 Uiso 1 1 calc R . .
C329 C 0.5860(9) 0.3046(8) -0.1800(6) 0.130(5) Uani 1 1 d . B .
H32F H 0.5967 0.3072 -0.2176 0.156 Uiso 1 1 calc R . .
C330 C 0.5593(8) 0.2457(7) -0.1604(7) 0.112(4) Uani 1 1 d . . .
C331 C 0.5401(6) 0.2431(5) -0.1088(6) 0.094(3) Uani 1 1 d . B .
H33A H 0.5194 0.2042 -0.0972 0.113 Uiso 1 1 calc R . .
C332 C 0.5498(5) 0.2956(4) -0.0720(4) 0.070(2) Uani 1 1 d . . .
H33B H 0.5368 0.2918 -0.0352 0.084 Uiso 1 1 calc R B .
C333 C 0.8246(5) 0.4620(3) 0.2074(3) 0.0549(18) Uani 1 1 d . . .
C334 C 0.9049(5) 0.4641(4) 0.2087(4) 0.078(3) Uani 1 1 d . . .
H33C H 0.9295 0.4838 0.1805 0.093 Uiso 1 1 calc R . .
C335 C 0.9509(5) 0.4379(5) 0.2504(5) 0.090(3) Uani 1 1 d . . .
H33D H 1.0068 0.4408 0.2514 0.108 Uiso 1 1 calc R . .
C336 C 0.9134(5) 0.4068(4) 0.2913(4) 0.069(2) Uani 1 1 d . . .
C337 C 0.8328(6) 0.4040(5) 0.2897(4) 0.081(3) Uani 1 1 d . . .
H33E H 0.8069 0.3832 0.3170 0.097 Uiso 1 1 calc R . .
C338 C 0.7886(5) 0.4323(4) 0.2474(4) 0.070(2) Uani 1 1 d . . .
H33F H 0.7332 0.4307 0.2467 0.084 Uiso 1 1 calc R . .
C339 C 0.7385(5) 0.7458(3) 0.1875(3) 0.0549(18) Uani 1 1 d . . .
C340 C 0.8202(5) 0.7812(3) 0.2166(3) 0.0586(19) Uani 1 1 d . . .
H34A H 0.8650 0.7656 0.2149 0.070 Uiso 1 1 calc R . .
C341 C 0.8372(6) 0.8405(4) 0.2489(3) 0.070(2) Uani 1 1 d . . .
H34B H 0.8932 0.8645 0.2679 0.084 Uiso 1 1 calc R . .
C342 C 0.7728(6) 0.8634(4) 0.2530(4) 0.067(2) Uani 1 1 d . . .
C343 C 0.6899(6) 0.8264(4) 0.2267(4) 0.079(3) Uani 1 1 d . . .
H34C H 0.6449 0.8404 0.2312 0.095 Uiso 1 1 calc R . .
C344 C 0.6743(5) 0.7695(4) 0.1941(4) 0.072(2) Uani 1 1 d . . .
H34D H 0.6181 0.7456 0.1756 0.087 Uiso 1 1 calc R . .
Sn2 Sn 0.5000 0.5000 0.5000 0.0673(3) Uani 1 2 d S . .
O101 O 0.5514(4) 0.5510(3) 0.4429(3) 0.0828(18) Uani 1 1 d . . .
N101 N 0.6159(4) 0.4867(3) 0.5399(3) 0.0699(19) Uani 1 1 d . . .
N102 N 0.4674(4) 0.4195(3) 0.4383(3) 0.0663(19) Uani 1 1 d . . .
N103 N 0.7260(7) 0.2723(6) 0.4218(4) 0.094(3) Uani 1 1 d . . .
N104 N 0.1103(4) 0.3231(4) 0.2415(3) 0.069(2) Uani 1 1 d . . .
C101 C 0.6758(5) 0.5225(4) 0.5886(4) 0.069(2) Uani 1 1 d . . .
C102 C 0.7447(5) 0.4962(5) 0.6016(4) 0.083(3) Uani 1 1 d . . .
H10B H 0.7943 0.5114 0.6334 0.099 Uiso 1 1 calc R . .
C103 C 0.7252(5) 0.4465(4) 0.5601(4) 0.076(3) Uani 1 1 d . . .
H10C H 0.7587 0.4205 0.5575 0.091 Uiso 1 1 calc R . .
C104 C 0.6447(5) 0.4400(4) 0.5210(4) 0.073(3) Uani 1 1 d . . .
C105 C 0.5994(5) 0.3933(4) 0.4706(4) 0.074(3) Uani 1 1 d . . .
C106 C 0.5190(5) 0.3845(4) 0.4324(3) 0.065(2) Uani 1 1 d . . .
C107 C 0.4771(5) 0.3393(4) 0.3784(4) 0.071(2) Uani 1 1 d . . .
H10D H 0.4982 0.3095 0.3630 0.085 Uiso 1 1 calc R . .
C108 C 0.4030(5) 0.3479(4) 0.3546(4) 0.068(2) Uani 1 1 d . . .
H10E H 0.3624 0.3244 0.3197 0.081 Uiso 1 1 calc R . .
C109 C 0.3949(5) 0.3983(4) 0.3904(4) 0.064(2) Uani 1 1 d . . .
C110 C 0.3290(5) 0.4241(4) 0.3801(3) 0.066(2) Uani 1 1 d . . .
C111 C 0.6453(5) 0.3499(4) 0.4570(4) 0.066(2) Uani 1 1 d . . .
C112 C 0.7216(6) 0.3703(5) 0.4447(4) 0.080(3) Uani 1 1 d . . .
H11B H 0.7486 0.4131 0.4486 0.097 Uiso 1 1 calc R . .
C113 C 0.7589(7) 0.3292(6) 0.4269(4) 0.083(3) Uani 1 1 d . . .
H11C H 0.8109 0.3445 0.4183 0.100 Uiso 1 1 calc R . .
C114 C 0.6517(9) 0.2481(5) 0.4347(5) 0.102(4) Uani 1 1 d . . .
H11D H 0.6286 0.2049 0.4317 0.123 Uiso 1 1 calc R . .
C115 C 0.6106(7) 0.2870(5) 0.4522(4) 0.089(3) Uani 1 1 d . . .
H11E H 0.5588 0.2705 0.4608 0.107 Uiso 1 1 calc R . .
C116 C 0.2526(5) 0.3894(4) 0.3299(3) 0.061(2) Uani 1 1 d . . .
C117 C 0.2044(5) 0.3293(4) 0.3339(4) 0.067(2) Uani 1 1 d . . .
H11F H 0.2209 0.3107 0.3678 0.080 Uiso 1 1 calc R . .
C118 C 0.1338(5) 0.2978(4) 0.2890(4) 0.071(2) Uani 1 1 d . . .
H11G H 0.1019 0.2577 0.2921 0.085 Uiso 1 1 calc R . .
C119 C 0.1545(6) 0.3787(6) 0.2356(4) 0.080(3) Uani 1 1 d . . .
H11H H 0.1361 0.3957 0.2010 0.096 Uiso 1 1 calc R . .
C120 C 0.2278(6) 0.4131(4) 0.2792(4) 0.075(2) Uani 1 1 d . . .
H12B H 0.2596 0.4521 0.2736 0.090 Uiso 1 1 calc R . .
C121 C 0.7637(10) 0.2259(7) 0.3971(6) 0.150(6) Uani 1 1 d . . .
H12C H 0.8204 0.2474 0.3957 0.225 Uiso 1 1 calc R . .
H12D H 0.7292 0.2065 0.3570 0.225 Uiso 1 1 calc R . .
H12E H 0.7654 0.1943 0.4230 0.225 Uiso 1 1 calc R . .
C122 C 0.0327(5) 0.2894(5) 0.1934(5) 0.098(4) Uani 1 1 d . . .
H12F H 0.0389 0.2514 0.1760 0.147 Uiso 1 1 calc R . .
H12G H 0.0236 0.3153 0.1625 0.147 Uiso 1 1 calc R . .
H12H H -0.0150 0.2793 0.2101 0.147 Uiso 1 1 calc R . .
Zn2 Zn 1.5090(3) 0.9994(3) 0.01292(15) 0.0445(9) Uani 0.50 1 d P . 1
O401 O 1.5656(7) 0.9944(6) 0.1033(5) 0.082(4) Uani 0.50 1 d P C 1
S401 S 1.04771(12) 0.63547(9) -0.03156(13) 0.0775(7) Uani 1 1 d D . .
S402 S 1.20756(14) 1.22471(11) 0.17697(12) 0.0747(7) Uani 1 1 d . . .
O402 O 1.0254(8) 0.6025(6) -0.0919(5) 0.136(6) Uani 0.653(17) 1 d PDU D 1
O403 O 1.0688(7) 0.5992(6) 0.0139(6) 0.139(5) Uani 0.653(17) 1 d PDU D 1
O404 O 0.9848(4) 0.6629(3) -0.0227(6) 0.068(3) Uani 0.653(17) 1 d PDU D 1
O402 O 1.0543(13) 0.5839(7) -0.0673(7) 0.076(6) Uiso 0.347(17) 1 d PDU D 2
O403 O 1.0501(14) 0.6244(10) 0.0291(4) 0.091(6) Uiso 0.347(17) 1 d PDU D 2
O404 O 0.9785(9) 0.6565(8) -0.0594(8) 0.074(5) Uiso 0.347(17) 1 d PDU D 2
O405 O 1.1799(6) 1.2624(4) 0.1349(4) 0.137(3) Uani 1 1 d . . .
O406 O 1.2678(5) 1.2559(5) 0.2319(4) 0.161(5) Uani 1 1 d . . .
O407 O 1.1341(5) 1.1812(4) 0.1858(4) 0.117(3) Uani 1 1 d . . .
N401 N 1.4818(3) 0.9087(2) -0.0278(3) 0.0457(14) Uani 1 1 d . . .
N402 N 1.3882(3) 0.9763(2) 0.0211(3) 0.0463(14) Uani 1 1 d . . .
C401 C 1.5348(4) 0.8854(3) -0.0515(3) 0.0458(16) Uani 1 1 d . . .
C402 C 1.4971(4) 0.8189(3) -0.0687(3) 0.0518(18) Uani 1 1 d . . .
H40B H 1.5198 0.7918 -0.0867 0.062 Uiso 1 1 calc R . .
C403 C 1.4238(4) 0.8033(3) -0.0542(3) 0.0526(19) Uani 1 1 d . . .
H40C H 1.3859 0.7631 -0.0600 0.063 Uiso 1 1 calc R . .
C404 C 1.4138(4) 0.8591(3) -0.0283(3) 0.0459(17) Uani 1 1 d . . .
C405 C 1.3448(4) 0.8627(3) -0.0088(3) 0.0452(16) Uani 1 1 d . . .
C406 C 1.3335(4) 0.9173(3) 0.0152(3) 0.0473(17) Uani 1 1 d . . .
C407 C 1.2617(4) 0.9213(3) 0.0344(4) 0.0531(19) Uani 1 1 d . . .
H40D H 1.2150 0.8878 0.0348 0.064 Uiso 1 1 calc R . .
C408 C 1.2732(4) 0.9815(3) 0.0517(4) 0.057(2) Uani 1 1 d . . .
H40E H 1.2365 0.9980 0.0666 0.068 Uiso 1 1 calc R . .
C409 C 1.3518(4) 1.0156(3) 0.0431(3) 0.0456(16) Uani 1 1 d . . .
C410 C 1.3890(4) 1.0806(3) 0.0588(3) 0.0447(16) Uani 1 1 d . . .
C411 C 1.2754(4) 0.8037(3) -0.0140(4) 0.0485(18) Uani 1 1 d . . .
C412 C 1.2261(4) 0.7720(3) -0.0698(4) 0.0506(18) Uani 1 1 d . . .
H41B H 1.2383 0.7860 -0.1046 0.061 Uiso 1 1 calc R . .
C413 C 1.1583(4) 0.7191(3) -0.0744(4) 0.057(2) Uani 1 1 d . . .
H41C H 1.1253 0.6974 -0.1125 0.069 Uiso 1 1 calc R . .
C414 C 1.1397(4) 0.6988(3) -0.0243(4) 0.057(2) Uani 1 1 d . . .
C415 C 1.1877(5) 0.7287(3) 0.0319(4) 0.065(2) Uani 1 1 d . . .
H41D H 1.1743 0.7140 0.0662 0.078 Uiso 1 1 calc R D .
C416 C 1.2572(5) 0.7814(3) 0.0377(4) 0.0568(19) Uani 1 1 d . . .
H41E H 1.2913 0.8017 0.0760 0.068 Uiso 1 1 calc R . .
C417 C 1.3407(4) 1.1144(3) 0.0868(3) 0.0452(17) Uani 1 1 d . . .
C418 C 1.2842(4) 1.1396(3) 0.0531(4) 0.0549(19) Uani 1 1 d . . .
H41F H 1.2731 1.1341 0.0111 0.066 Uiso 1 1 calc R . .
C419 C 1.2434(5) 1.1731(3) 0.0805(4) 0.061(2) Uani 1 1 d . . .
H41G H 1.2054 1.1904 0.0569 0.073 Uiso 1 1 calc R . .
C420 C 1.2578(4) 1.1809(3) 0.1408(4) 0.0526(18) Uani 1 1 d . . .
C421 C 1.3119(7) 1.1547(5) 0.1745(4) 0.096(3) Uani 1 1 d . . .
H42A H 1.3215 1.1591 0.2164 0.115 Uiso 1 1 calc R . .
C422 C 1.3527(6) 1.1215(5) 0.1470(4) 0.087(3) Uani 1 1 d . . .
H42B H 1.3896 1.1034 0.1708 0.105 Uiso 1 1 calc R . .
Sn3 Sn 1.0000 1.0000 0.5000 0.0848(3) Uani 1 2 d S . .
O201 O 1.0415(5) 0.9600(3) 0.5715(3) 0.108(3) Uani 1 1 d . . .
N201 N 1.0047(6) 0.9258(4) 0.4438(3) 0.088(2) Uani 1 1 d . . .
N202 N 0.8791(5) 0.9507(4) 0.4985(4) 0.093(3) Uani 1 1 d . E .
C201 C 1.0712(8) 0.9257(6) 0.4221(5) 0.109(4) Uani 1 1 d . . .
C202 C 1.0488(10) 0.8664(7) 0.3832(6) 0.128(5) Uani 1 1 d . . .
H20C H 1.0829 0.8531 0.3626 0.153 Uiso 1 1 calc R . .
C203 C 0.9722(10) 0.8358(6) 0.3829(5) 0.104(4) Uani 1 1 d . . .
H20D H 0.9408 0.7966 0.3604 0.124 Uiso 1 1 calc R . .
C204 C 0.9432(8) 0.8707(5) 0.4218(5) 0.090(3) Uani 1 1 d . E .
C205 C 0.8648(9) 0.8550(5) 0.4334(4) 0.095(3) Uani 1 1 d . . .
C206 C 0.8352(9) 0.8896(5) 0.4698(5) 0.101(3) Uani 1 1 d . E .
C207 C 0.7581(10) 0.8721(7) 0.4857(6) 0.124(4) Uani 1 1 d . . .
H20E H 0.7164 0.8333 0.4732 0.148 Uiso 1 1 calc R E .
C208 C 0.7539(9) 0.9202(7) 0.5216(6) 0.130(5) Uani 1 1 d . E .
H20F H 0.7086 0.9214 0.5370 0.156 Uiso 1 1 calc R . .
C209 C 0.8304(8) 0.9681(7) 0.5314(5) 0.115(4) Uani 1 1 d . . .
C210 C 0.8516(7) 1.0256(6) 0.5646(6) 0.134(5) Uani 1 1 d D . .
C211_3 C 0.791(2) 0.7894(18) 0.4007(19) 0.110(5) Uani 0.581(15) 1 d PU E 1
C212_3 C 0.8043(19) 0.7339(11) 0.4048(11) 0.114(5) Uani 0.581(15) 1 d PU E 1
H21D_3 H 0.8550 0.7331 0.4312 0.136 Uiso 0.581(15) 1 calc PR E 1
C213_3 C 0.7487(17) 0.6779(13) 0.3728(13) 0.116(5) Uani 0.581(15) 1 d PDU E 1
H21E_3 H 0.7598 0.6397 0.3744 0.139 Uiso 0.581(15) 1 calc PR E 1
N203_3 N 0.6729(15) 0.6849(7) 0.3372(9) 0.119(5) Uani 0.581(15) 1 d PDU E 1
C214_3 C 0.6551(19) 0.7375(8) 0.3321(10) 0.115(5) Uani 0.581(15) 1 d PDU E 1
H21F_3 H 0.6029 0.7374 0.3074 0.138 Uiso 0.581(15) 1 calc PR E 1
C215_3 C 0.717(3) 0.7960(13) 0.3651(15) 0.114(5) Uani 0.581(15) 1 d PU E 1
H21G_3 H 0.7079 0.8346 0.3623 0.137 Uiso 0.581(15) 1 calc PR E 1
C221_3 C 0.6106(15) 0.6236(8) 0.2994(11) 0.146(8) Uani 0.581(15) 1 d PDU E 1
H22L_3 H 0.6042 0.6263 0.2571 0.218 Uiso 0.581(15) 1 calc PR E 1
H22M_3 H 0.5563 0.6166 0.3075 0.218 Uiso 0.581(15) 1 calc PR E 1
H22N_3 H 0.6321 0.5895 0.3097 0.218 Uiso 0.581(15) 1 calc PR E 1
C211_4 C 0.818(3) 0.796(2) 0.406(2) 0.109(5) Uani 0.419(15) 1 d PU E 2
C212_4 C 0.854(3) 0.7426(15) 0.4184(15) 0.112(6) Uani 0.419(15) 1 d PU E 2
H21N_4 H 0.9105 0.7507 0.4404 0.134 Uiso 0.419(15) 1 calc PR E 2
C213_4 C 0.805(2) 0.6846(14) 0.3977(14) 0.117(5) Uani 0.419(15) 1 d PDU E 2
H21O_4 H 0.8236 0.6501 0.4057 0.140 Uiso 0.419(15) 1 calc PR E 2
N203_4 N 0.720(2) 0.6784(11) 0.3619(17) 0.116(5) Uani 0.419(15) 1 d PDU E 2
C214_4 C 0.689(3) 0.7228(12) 0.3504(16) 0.115(5) Uani 0.419(15) 1 d PDU E 2
H21P_4 H 0.6329 0.7139 0.3276 0.138 Uiso 0.419(15) 1 calc PR E 2
C215_4 C 0.734(4) 0.7792(18) 0.370(2) 0.112(5) Uani 0.419(15) 1 d PU E 2
H21Q_4 H 0.7107 0.8109 0.3594 0.135 Uiso 0.419(15) 1 calc PR E 2
C221_4 C 0.667(2) 0.6094(10) 0.3411(15) 0.136(9) Uani 0.419(15) 1 d PDU E 2
H22H_4 H 0.6112 0.6065 0.3174 0.204 Uiso 0.419(15) 1 calc PR E 2
H22I_4 H 0.6636 0.5887 0.3759 0.204 Uiso 0.419(15) 1 calc PR E 2
H22J_4 H 0.6943 0.5896 0.3169 0.204 Uiso 0.419(15) 1 calc PR E 2
C216_1 C 0.7821(16) 1.0312(11) 0.5986(14) 0.113(4) Uiso 0.248(4) 1 d PDU F 1
C217_1 C 0.7721(19) 1.0062(15) 0.6501(17) 0.113(5) Uiso 0.248(4) 1 d PDU F 1
H21W_1 H 0.8073 0.9837 0.6681 0.135 Uiso 0.248(4) 1 calc PR F 1
C218_1 C 0.709(2) 1.0147(16) 0.6748(15) 0.113(5) Uiso 0.248(4) 1 d PDU F 1
H21S_1 H 0.7002 0.9986 0.7097 0.136 Uiso 0.248(4) 1 calc PR F 1
N204_1 N 0.6616(18) 1.0473(15) 0.6460(13) 0.110(5) Uiso 0.248(4) 1 d PDU F 1
C219_1 C 0.668(2) 1.073(2) 0.5962(15) 0.116(5) Uiso 0.248(4) 1 d PDU F 1
H21K_1 H 0.6316 1.0952 0.5791 0.139 Uiso 0.248(4) 1 calc PR F 1
C220_1 C 0.731(2) 1.0643(18) 0.5713(13) 0.114(4) Uiso 0.248(4) 1 d PDU F 1
H22D_1 H 0.7379 1.0809 0.5364 0.137 Uiso 0.248(4) 1 calc PR F 1
C222_1 C 0.592(3) 1.058(3) 0.675(3) 0.119(9) Uiso 0.248(4) 1 d PDU F 1
H22K_1 H 0.5932 1.0381 0.7108 0.179 Uiso 0.248(4) 1 calc PR F 1
H22O_1 H 0.5367 1.0406 0.6465 0.179 Uiso 0.248(4) 1 calc PR F 1
H22P_1 H 0.6025 1.1022 0.6861 0.179 Uiso 0.248(4) 1 calc PR F 1
C216_5 C 0.7939(12) 1.0520(10) 0.5836(13) 0.109(4) Uiso 0.283(13) 1 d PDU G 3
C217_5 C 0.7770(16) 1.0303(12) 0.6351(15) 0.112(4) Uiso 0.283(13) 1 d PDU G 3
H21X_5 H 0.8025 1.0019 0.6527 0.135 Uiso 0.283(13) 1 calc PR G 3
C218_5 C 0.7218(19) 1.0509(15) 0.6605(13) 0.112(4) Uiso 0.283(13) 1 d PDU G 3
H21T_5 H 0.7089 1.0371 0.6952 0.135 Uiso 0.283(13) 1 calc PR G 3
N204_5 N 0.6882(16) 1.0914(12) 0.6326(11) 0.114(4) Uiso 0.283(13) 1 d PDU G 3
C219_5 C 0.7016(19) 1.1141(15) 0.5830(13) 0.117(5) Uiso 0.283(13) 1 d PDU G 3
H21L_5 H 0.6752 1.1425 0.5663 0.141 Uiso 0.283(13) 1 calc PR G 3
C220_5 C 0.7566(18) 1.0938(15) 0.5573(12) 0.116(5) Uiso 0.283(13) 1 d PDU G 3
H22E_5 H 0.7682 1.1083 0.5224 0.139 Uiso 0.283(13) 1 calc PR G 3
C222_5 C 0.618(3) 1.109(2) 0.6573(19) 0.124(9) Uiso 0.283(13) 1 d PDU G 3
H22Q_5 H 0.5987 1.1386 0.6343 0.186 Uiso 0.283(13) 1 calc PR G 3
H22R_5 H 0.6421 1.1273 0.6992 0.186 Uiso 0.283(13) 1 calc PR G 3
H22S_5 H 0.5715 1.0720 0.6535 0.186 Uiso 0.283(13) 1 calc PR G 3
C216_2 C 0.782(2) 1.0276(7) 0.610(2) 0.113(5) Uiso 0.193(11) 1 d PDU H 2
C217_2 C 0.804(2) 1.0347(19) 0.672(2) 0.114(5) Uiso 0.193(11) 1 d PDU H 2
H21Y_2 H 0.8596 1.0390 0.6936 0.137 Uiso 0.193(11) 1 calc PR H 2
C218_2 C 0.743(2) 1.036(2) 0.7017(17) 0.115(5) Uiso 0.193(11) 1 d PDU H 2
H21U_2 H 0.7558 1.0403 0.7438 0.138 Uiso 0.193(11) 1 calc PR H 2
N204_2 N 0.665(2) 1.0292(17) 0.6673(16) 0.113(5) Uiso 0.193(11) 1 d PDU H 2
C219_2 C 0.640(2) 1.022(2) 0.6072(17) 0.114(5) Uiso 0.193(11) 1 d PDU H 2
H21M_2 H 0.5842 1.0179 0.5864 0.137 Uiso 0.193(11) 1 calc PR H 2
C220_2 C 0.701(3) 1.0212(18) 0.5769(16) 0.113(4) Uiso 0.193(11) 1 d PDU H 2
H22F_2 H 0.6861 1.0163 0.5347 0.136 Uiso 0.193(11) 1 calc PR H 2
C222_2 C 0.598(3) 1.036(4) 0.701(2) 0.124(11) Uiso 0.193(11) 1 d PDU H 2
H22T_2 H 0.6233 1.0421 0.7439 0.186 Uiso 0.193(11) 1 calc PR H 2
H22U_2 H 0.5497 0.9995 0.6892 0.186 Uiso 0.193(11) 1 calc PR H 2
H22V_2 H 0.5810 1.0723 0.6904 0.186 Uiso 0.193(11) 1 calc PR H 2
C216_6 C 0.7860(18) 1.0414(6) 0.5885(15) 0.112(4) Uiso 0.277(12) 1 d PDU I 4
C217_6 C 0.8012(16) 1.0569(13) 0.6500(15) 0.111(4) Uiso 0.277(12) 1 d PDU I 4
H21Z_6 H 0.8526 1.0574 0.6762 0.133 Uiso 0.277(12) 1 calc PR I 4
C218_6 C 0.7400(19) 1.0718(15) 0.6727(13) 0.113(4) Uiso 0.277(12) 1 d PDU I 4
H21V_6 H 0.7486 1.0826 0.7140 0.135 Uiso 0.277(12) 1 calc PR I 4
N204_6 N 0.6684(16) 1.0699(13) 0.6323(12) 0.113(4) Uiso 0.277(12) 1 d PDU I 4
C219_6 C 0.6493(18) 1.0554(16) 0.5724(13) 0.116(5) Uiso 0.277(12) 1 d PDU I 4
H21R_6 H 0.5975 1.0554 0.5472 0.139 Uiso 0.277(12) 1 calc PR I 4
C220_6 C 0.710(2) 1.0405(14) 0.5496(13) 0.112(5) Uiso 0.277(12) 1 d PDU I 4
H22G_6 H 0.7002 1.0300 0.5080 0.134 Uiso 0.277(12) 1 calc PR I 4
C222_6 C 0.593(3) 1.075(3) 0.6581(18) 0.119(9) Uiso 0.277(12) 1 d PDU I 4
H22W_6 H 0.6135 1.0867 0.7014 0.178 Uiso 0.277(12) 1 calc PR I 4
H22X_6 H 0.5491 1.0356 0.6482 0.178 Uiso 0.277(12) 1 calc PR I 4
H22Y_6 H 0.5709 1.1067 0.6406 0.178 Uiso 0.277(12) 1 calc PR I 4
O1W O 0.8149(5) 0.6332(3) -0.0845(3) 0.0925(19) Uiso 1 1 d D J 1
H1WA H 0.826(7) 0.666(3) -0.059(4) 0.139 Uiso 1 1 d D K 1
H1WB H 0.853(5) 0.616(4) -0.071(4) 0.139 Uiso 1 1 d D L 1
O2W O 0.9059(6) 0.5190(4) 0.0277(4) 0.099(2) Uiso 0.88 1 d PD M 1
H2WA H 0.876(7) 0.489(4) 0.000(3) 0.148 Uiso 0.88 1 d PD N 1
H2WB H 0.916(8) 0.506(5) 0.061(3) 0.148 Uiso 0.88 1 d PD O 1
O3W O 0.8537(6) 1.0649(4) -0.1472(4) 0.112(3) Uiso 0.85 1 d P P 1
O4W O 0.9501(6) 1.1210(5) -0.2199(4) 0.117(3) Uiso 0.83 1 d P Q 1
O5W O 0.8004(6) 0.2435(5) 0.2182(5) 0.113(3) Uiso 0.79 1 d P R 1
O6W O 0.9769(6) 1.0174(5) -0.2704(5) 0.109(3) Uiso 0.75 1 d P S 1
O7W O 0.9087(7) 0.9400(5) -0.1924(5) 0.105(3) Uiso 0.70 1 d P T 1
O8W O 0.0895(8) 0.4935(6) 0.1621(6) 0.129(4) Uiso 0.68 1 d P U 1
O9W O 1.2708(11) 0.1892(8) 0.3322(8) 0.135(5) Uiso 0.56 1 d P V 1
O10W O 0.9045(10) 0.1403(7) 0.4440(7) 0.109(4) Uiso 0.55 1 d PU W 1
O11W O 0.7103(10) 0.5169(7) -0.1408(7) 0.121(5) Uiso 0.55 1 d P X 1
O12W O 0.4874(9) 0.5118(7) -0.3244(7) 0.112(4) Uiso 0.54 1 d P Y 1
O13W O 0.1917(10) 0.5775(7) 0.1056(7) 0.115(5) Uiso 0.52 1 d P Z 1
O14W O 0.3500(12) 0.5546(8) -0.3302(9) 0.131(5) Uiso 0.51 1 d PU A 1
O15W O 0.1427(12) 0.3653(9) 0.4647(9) 0.133(6) Uiso 0.48 1 d P B 1
O16W O 0.9623(13) 0.2065(9) 0.3629(9) 0.137(6) Uiso 0.47 1 d P C 1
O17W O 0.2081(13) 0.6878(9) 0.1839(9) 0.133(6) Uiso 0.45 1 d P D 1
O18W O 1.0112(14) 0.3011(10) 0.6550(10) 0.133(7) Uiso 0.41 1 d P E 1
O19W O 0.6853(14) 1.0602(11) -0.1939(10) 0.134(7) Uiso 0.41 1 d P F 1
O20W O 0.9610(16) 1.2381(11) -0.2589(10) 0.128(5) Uiso 0.40 1 d PU G 1
O21W O 0.7416(13) 0.0451(10) 0.4059(9) 0.116(6) Uiso 0.39 1 d P H 3
O22W O 1.4155(16) 0.8935(12) -0.1853(11) 0.141(8) Uiso 0.39 1 d P I 3
O23W O 0.1336(17) 0.5690(13) 0.2635(12) 0.149(9) Uiso 0.37 1 d P J 3
O24W O 1.188(2) 0.4715(15) 0.5960(15) 0.177(11) Uiso 0.37 1 d P K 3
O25W O 0.6367(18) 0.9104(13) 0.1321(13) 0.144(9) Uiso 0.35 1 d P L 3
O26W O 0.6079(16) 0.4675(12) -0.2509(11) 0.124(8) Uiso 0.35 1 d P M 3
O27W O 0.3976(18) 0.5599(12) -0.2921(13) 0.131(5) Uiso 0.35 1 d PU N 3
O28W O 0.7642(18) 1.1422(14) -0.1799(13) 0.139(9) Uiso 0.33 1 d P O 3
O29W O 0.8848(19) 1.2101(13) -0.2741(12) 0.128(6) Uiso 0.33 1 d PU P 3
O30W O -0.077(2) 0.2451(15) 0.5331(14) 0.151(10) Uiso 0.32 1 d P Q 3
O31W O 0.483(2) 0.9025(16) -0.2777(15) 0.153(11) Uiso 0.31 1 d P R 3
O32W O 0.505(2) 0.6520(14) 0.4181(14) 0.140(10) Uiso 0.31 1 d P S 3
O33W O 0.6767(17) 0.5266(13) 0.3893(12) 0.120(6) Uiso 0.31 1 d PU T 3
O34W O 0.6036(19) 0.0872(14) 0.3895(13) 0.129(9) Uiso 0.30 1 d P U 2
O35W O 0.405(2) 0.1138(15) 0.6308(15) 0.139(10) Uiso 0.29 1 d P V 2
O36W O 0.7003(18) 0.6299(13) 0.4922(13) 0.116(8) Uiso 0.29 1 d P W 2
O37W O 0.690(2) 0.7445(16) 0.5447(16) 0.137(11) Uiso 0.27 1 d P X 2
O38W O 0.724(2) 0.5701(15) 0.4570(15) 0.120(6) Uiso 0.26 1 d PU W 2
O39W O 0.801(2) 0.7462(16) 0.5429(15) 0.127(11) Uiso 0.26 1 d P Y 2
O40W O 0.944(2) 0.9120(15) -0.3689(14) 0.106(7) Uiso 0.24 1 d PU Z 2
O41W O 0.936(2) 0.8560(16) -0.3868(15) 0.106(7) Uiso 0.23 1 d PU A 4
O42W O 1.079(2) 0.5306(18) 0.5346(17) 0.124(12) Uiso 0.23 1 d P B 4
O43W O 0.855(2) 0.1132(17) 0.4414(16) 0.109(4) Uiso 0.22 1 d PU C 4
O44W O 0.008(3) 0.335(2) 0.505(2) 0.140(14) Uiso 0.22 1 d P D 4
O45W O 0.578(3) 0.836(2) -0.3511(19) 0.133(13) Uiso 0.21 1 d P E 4
O46W O 1.070(2) 0.4157(17) 0.6229(16) 0.100(10) Uiso 0.20 1 d P F 4
O47W O 0.592(3) 0.767(2) 0.531(2) 0.122(14) Uiso 0.19 1 d P G 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1206 0.1480
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Zn Zn 0.1940 1.6718
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Sn Sn -0.8299 1.6690
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O1 Sn1 O1 179.998(1) . 2_775
O1 Sn1 N1 87.4(2) . .
O1 Sn1 N1 92.6(2) 2_775 .
O1 Sn1 N1 92.6(2) . 2_775
O1 Sn1 N1 87.4(2) 2_775 2_775
N1 Sn1 N1 179.998(1) . 2_775
O1 Sn1 N2 90.4(2) . .
O1 Sn1 N2 89.6(2) 2_775 .
N1 Sn1 N2 90.9(2) . .
N1 Sn1 N2 89.1(2) 2_775 .
O1 Sn1 N2 89.6(2) . 2_775
O1 Sn1 N2 90.4(2) 2_775 2_775
N1 Sn1 N2 89.1(2) . 2_775
N1 Sn1 N2 90.9(2) 2_775 2_775
N2 Sn1 N2 180.00(11) . 2_775
C1 N1 C4 108.2(6) . .
C1 N1 Sn1 126.6(4) . .
C4 N1 Sn1 124.1(4) . .
C9 N2 C6 108.6(5) . .
C9 N2 Sn1 126.3(4) . .
C6 N2 Sn1 125.0(5) . .
C19 N4 C18 122.1(7) . .
C19 N4 C22 119.9(7) . .
C18 N4 C22 118.0(8) . .
N1 C1 C10 125.0(6) . 2_775
N1 C1 C2 108.5(6) . .
C10 C1 C2 126.5(6) 2_775 .
C3 C2 C1 109.1(7) . .
C3 C2 H2A 125.4 . .
C1 C2 H2A 125.4 . .
C2 C3 C4 106.9(6) . .
C2 C3 H3A 126.5 . .
C4 C3 H3A 126.5 . .
C5 C4 N1 125.5(6) . .
C5 C4 C3 127.2(6) . .
N1 C4 C3 107.1(6) . .
C6 C5 C4 129.0(6) . .
C6 C5 C11_7 115.5(8) . .
C4 C5 C11_7 115.1(9) . .
C6 C5 C11_8 117.1(15) . .
C4 C5 C11_8 113.1(14) . .
C11_7 C5 C11_8 17.7(8) . .
N2 C6 C5 125.1(6) . .
N2 C6 C7 107.4(6) . .
C5 C6 C7 127.4(6) . .
C8 C7 C6 108.6(6) . .
C8 C7 H7A 125.7 . .
C6 C7 H7A 125.7 . .
C7 C8 C9 108.3(6) . .
C7 C8 H8A 125.9 . .
C9 C8 H8A 125.9 . .
N2 C9 C10 125.3(6) . .
N2 C9 C8 107.1(6) . .
C10 C9 C8 127.6(6) . .
C9 C10 C1 127.0(6) . 2_775
C9 C10 C16 115.2(6) . .
C1 C10 C16 117.6(6) 2_775 .
C15_7 C11_7 C12_7 118.4(10) . .
C15_7 C11_7 C5 119.1(8) . .
C12_7 C11_7 C5 122.4(8) . .
C13_7 C12_7 C11_7 120.7(10) . .
C13_7 C12_7 H12A_7 119.7 . .
C11_7 C12_7 H12A_7 119.7 . .
N3_7 C13_7 C12_7 117.1(11) . .
N3_7 C13_7 H13A_7 121.4 . .
C12_7 C13_7 H13A_7 121.4 . .
C14_7 N3_7 C13_7 125.9(11) . .
C14_7 N3_7 C21_7 118.2(11) . .
C13_7 N3_7 C21_7 115.9(10) . .
N3_7 C14_7 C15_7 116.5(13) . .
N3_7 C14_7 H14A_7 121.7 . .
C15_7 C14_7 H14A_7 121.7 . .
C11_7 C15_7 C14_7 121.1(11) . .
C11_7 C15_7 H15A_7 119.4 . .
C14_7 C15_7 H15A_7 119.4 . .
C12_8 C11_8 C15_8 123.2(16) . .
C12_8 C11_8 C5 112.5(14) . .
C15_8 C11_8 C5 124.3(15) . .
C11_8 C12_8 C13_8 119.2(14) . .
C11_8 C12_8 H12I_8 120.4 . .
C13_8 C12_8 H12I_8 120.4 . .
N3_8 C13_8 C12_8 114.9(14) . .
N3_8 C13_8 H13B_8 122.5 . .
C12_8 C13_8 H13B_8 122.5 . .
C13_8 N3_8 C14_8 129.8(16) . .
C13_8 N3_8 C21_8 117.4(12) . .
C14_8 N3_8 C21_8 112.6(15) . .
C15_8 C14_8 N3_8 112.6(18) . .
C15_8 C14_8 H14B_8 123.7 . .
N3_8 C14_8 H14B_8 123.7 . .
C11_8 C15_8 C14_8 120.0(15) . .
C11_8 C15_8 H15B_8 120.0 . .
C14_8 C15_8 H15B_8 120.0 . .
N3_8 C21_8 H21H_8 109.5 . .
N3_8 C21_8 H21I_8 109.5 . .
H21H_8 C21_8 H21I_8 109.5 . .
N3_8 C21_8 H21J_8 109.5 . .
H21H_8 C21_8 H21J_8 109.5 . .
H21I_8 C21_8 H21J_8 109.5 . .
C20 C16 C17 116.6(7) . .
C20 C16 C10 124.3(6) . .
C17 C16 C10 119.1(6) . .
C18 C17 C16 121.3(7) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
N4 C18 C17 119.0(7) . .
N4 C18 H18A 120.5 . .
C17 C18 H18A 120.5 . .
N4 C19 C20 120.1(7) . .
N4 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C16 C20 C19 120.9(7) . .
C16 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N303 Zn1 N304 89.5(2) . .
N303 Zn1 N301 171.7(2) . .
N304 Zn1 N301 90.0(2) . .
N303 Zn1 N302 90.1(2) . .
N304 Zn1 N302 166.4(2) . .
N301 Zn1 N302 88.4(2) . .
N303 Zn1 O301 90.7(2) . .
N304 Zn1 O301 94.8(2) . .
N301 Zn1 O301 97.6(2) . .
N302 Zn1 O301 98.8(2) . .
O304 S301 O302 119.0(6) . .
O304 S301 O303 110.6(7) . .
O302 S301 O303 106.4(5) . .
O304 S301 C324 108.3(4) . .
O302 S301 C324 107.8(4) . .
O303 S301 C324 103.8(4) . .
O307 S302 O306 115.0(6) . .
O307 S302 O305 112.6(6) . .
O306 S302 O305 112.7(6) . .
O307 S302 C330 107.3(9) . .
O306 S302 C330 105.8(7) . .
O305 S302 C330 102.1(10) . .
O306 S302 O305 113.7(8) . .
O306 S302 O307 113.8(8) . .
O305 S302 O307 113.1(8) . .
O306 S302 C330 118.9(19) . .
O305 S302 C330 89.0(19) . .
O307 S302 C330 106(2) . .
O309 S303 O308 116.6(6) . .
O309 S303 O310 112.8(6) . .
O308 S303 O310 106.8(6) . .
O309 S303 C336 106.4(4) . .
O308 S303 C336 108.3(5) . .
O310 S303 C336 105.3(4) . .
O312 S304 O311 117.0(7) . .
O312 S304 O313 112.2(8) . .
O311 S304 O313 108.0(7) . .
O312 S304 C342 106.0(4) . .
O311 S304 C342 107.7(5) . .
O313 S304 C342 105.2(5) . .
Zn1 O301 H301 135(5) . .
Zn1 O301 H302 115(5) . .
H301 O301 H302 106(3) . .
C304 N301 C301 107.1(5) . .
C304 N301 Zn1 123.9(4) . .
C301 N301 Zn1 127.4(4) . .
C319 N302 C316 106.7(6) . .
C319 N302 Zn1 127.9(5) . .
C316 N302 Zn1 125.4(4) . .
C311 N303 C314 107.3(6) . .
C311 N303 Zn1 125.5(5) . .
C314 N303 Zn1 124.4(5) . .
C306 N304 C309 106.8(6) . .
C306 N304 Zn1 126.4(5) . .
C309 N304 Zn1 126.8(5) . .
N301 C301 C320 125.3(6) . .
N301 C301 C303 108.7(6) . .
C320 C301 C303 126.0(7) . .
C303 C302 C304 106.9(6) . .
C303 C302 H30A 126.5 . .
C304 C302 H30A 126.5 . .
C302 C303 C301 108.0(7) . .
C302 C303 H30B 126.0 . .
C301 C303 H30B 126.0 . .
N301 C304 C305 126.0(6) . .
N301 C304 C302 109.3(6) . .
C305 C304 C302 124.4(6) . .
C304 C305 C306 125.1(6) . .
C304 C305 C321 117.0(6) . .
C306 C305 C321 117.9(6) . .
N304 C306 C305 124.6(6) . .
N304 C306 C307 109.3(6) . .
C305 C306 C307 126.0(7) . .
C308 C307 C306 107.4(7) . .
C308 C307 H30C 126.3 . .
C306 C307 H30C 126.3 . .
C307 C308 C309 108.2(7) . .
C307 C308 H30D 125.9 . .
C309 C308 H30D 125.9 . .
N304 C309 C310 124.4(7) . .
N304 C309 C308 108.2(7) . .
C310 C309 C308 127.2(7) . .
C309 C310 C311 125.3(7) . .
C309 C310 C327 117.8(7) . .
C311 C310 C327 116.7(7) . .
N303 C311 C310 125.0(7) . .
N303 C311 C312 109.5(7) . .
C310 C311 C312 125.4(7) . .
C313 C312 C311 107.1(7) . .
C313 C312 H31A 126.4 . .
C311 C312 H31A 126.4 . .
C312 C313 C314 106.6(7) . .
C312 C313 H31B 126.7 . .
C314 C313 H31B 126.7 . .
N303 C314 C315 126.2(6) . .
N303 C314 C313 109.4(7) . .
C315 C314 C313 124.4(7) . .
C316 C315 C314 125.4(6) . .
C316 C315 C333 118.7(7) . .
C314 C315 C333 115.9(6) . .
N302 C316 C315 125.4(6) . .
N302 C316 C317 109.2(6) . .
C315 C316 C317 125.2(7) . .
C318 C317 C316 107.6(7) . .
C318 C317 H31C 126.2 . .
C316 C317 H31C 126.2 . .
C317 C318 C319 107.2(7) . .
C317 C318 H31D 126.4 . .
C319 C318 H31D 126.4 . .
N302 C319 C320 124.6(7) . .
N302 C319 C318 109.2(6) . .
C320 C319 C318 126.1(7) . .
C301 C320 C319 125.2(6) . .
C301 C320 C339 116.5(6) . .
C319 C320 C339 118.3(6) . .
C326 C321 C322 117.2(7) . .
C326 C321 C305 121.6(6) . .
C322 C321 C305 121.2(7) . .
C323 C322 C321 122.3(7) . .
C323 C322 H32A 118.9 . .
C321 C322 H32A 118.9 . .
C322 C323 C324 119.9(7) . .
C322 C323 H32B 120.1 . .
C324 C323 H32B 120.1 . .
C323 C324 C325 119.9(7) . .
C323 C324 S301 120.2(6) . .
C325 C324 S301 119.9(7) . .
C326 C325 C324 119.0(8) . .
C326 C325 H32C 120.5 . .
C324 C325 H32C 120.5 . .
C321 C326 C325 121.7(8) . .
C321 C326 H32D 119.1 . .
C325 C326 H32D 119.1 . .
C332 C327 C328 118.0(8) . .
C332 C327 C310 123.7(8) . .
C328 C327 C310 118.0(8) . .
C329 C328 C327 120.0(12) . .
C329 C328 H32E 120.0 . .
C327 C328 H32E 120.0 . .
C328 C329 C330 118.7(12) . .
C328 C329 H32F 120.7 . .
C330 C329 H32F 120.7 . .
C331 C330 C329 119.5(11) . .
C331 C330 S302 121.0(13) . .
C329 C330 S302 119.5(13) . .
C331 C330 S302 139.9(14) . .
C329 C330 S302 100.6(13) . .
S302 C330 S302 19.0(7) . .
C330 C331 C332 121.3(12) . .
C330 C331 H33A 119.3 . .
C332 C331 H33A 119.3 . .
C327 C332 C331 122.5(10) . .
C327 C332 H33B 118.8 . .
C331 C332 H33B 118.8 . .
C338 C333 C334 119.1(7) . .
C338 C333 C315 120.1(7) . .
C334 C333 C315 120.8(7) . .
C333 C334 C335 121.6(8) . .
C333 C334 H33C 119.2 . .
C335 C334 H33C 119.2 . .
C334 C335 C336 119.2(7) . .
C334 C335 H33D 120.4 . .
C336 C335 H33D 120.4 . .
C337 C336 C335 119.5(7) . .
C337 C336 S303 121.3(7) . .
C335 C336 S303 119.2(6) . .
C336 C337 C338 119.7(8) . .
C336 C337 H33E 120.2 . .
C338 C337 H33E 120.2 . .
C333 C338 C337 121.0(7) . .
C333 C338 H33F 119.5 . .
C337 C338 H33F 119.5 . .
C340 C339 C344 117.4(7) . .
C340 C339 C320 122.9(7) . .
C344 C339 C320 119.6(7) . .
C339 C340 C341 120.5(8) . .
C339 C340 H34A 119.7 . .
C341 C340 H34A 119.7 . .
C342 C341 C340 120.7(8) . .
C342 C341 H34B 119.7 . .
C340 C341 H34B 119.7 . .
C341 C342 C343 119.0(8) . .
C341 C342 S304 121.6(7) . .
C343 C342 S304 119.3(7) . .
C344 C343 C342 119.7(8) . .
C344 C343 H34C 120.2 . .
C342 C343 H34C 120.2 . .
C343 C344 C339 122.5(8) . .
C343 C344 H34D 118.7 . .
C339 C344 H34D 118.7 . .
O101 Sn2 O101 179.999(1) 2_666 .
O101 Sn2 N102 90.0(3) 2_666 .
O101 Sn2 N102 90.0(3) . .
O101 Sn2 N102 90.0(3) 2_666 2_666
O101 Sn2 N102 90.0(3) . 2_666
N102 Sn2 N102 179.999(1) . 2_666
O101 Sn2 N101 89.3(3) 2_666 .
O101 Sn2 N101 90.7(3) . .
N102 Sn2 N101 90.0(2) . .
N102 Sn2 N101 90.0(2) 2_666 .
O101 Sn2 N101 90.7(3) 2_666 2_666
O101 Sn2 N101 89.3(3) . 2_666
N102 Sn2 N101 90.0(2) . 2_666
N102 Sn2 N101 90.0(2) 2_666 2_666
N101 Sn2 N101 179.998(1) . 2_666
C101 N101 C104 107.8(6) . .
C101 N101 Sn2 126.2(5) . .
C104 N101 Sn2 126.0(5) . .
C106 N102 C109 108.3(6) . .
C106 N102 Sn2 125.8(5) . .
C109 N102 Sn2 125.2(5) . .
C113 N103 C114 121.3(9) . .
C113 N103 C121 122.2(12) . .
C114 N103 C121 116.4(12) . .
C118 N104 C119 121.0(7) . .
C118 N104 C122 120.2(9) . .
C119 N104 C122 118.8(9) . .
N101 C101 C110 125.1(7) . 2_666
N101 C101 C102 108.1(7) . .
C110 C101 C102 126.9(7) 2_666 .
C103 C102 C101 107.8(7) . .
C103 C102 H10B 126.1 . .
C101 C102 H10B 126.1 . .
C102 C103 C104 107.5(7) . .
C102 C103 H10C 126.2 . .
C104 C103 H10C 126.2 . .
N101 C104 C105 124.4(7) . .
N101 C104 C103 108.9(7) . .
C105 C104 C103 126.8(7) . .
C106 C105 C104 128.1(7) . .
C106 C105 C111 117.2(7) . .
C104 C105 C111 114.7(7) . .
N102 C106 C105 125.3(7) . .
N102 C106 C107 107.9(6) . .
C105 C106 C107 126.8(7) . .
C108 C107 C106 107.2(7) . .
C108 C107 H10D 126.4 . .
C106 C107 H10D 126.4 . .
C107 C108 C109 109.4(7) . .
C107 C108 H10E 125.3 . .
C109 C108 H10E 125.3 . .
N102 C109 C110 124.8(7) . .
N102 C109 C108 107.3(6) . .
C110 C109 C108 127.9(7) . .
C109 C110 C101 128.4(7) . 2_666
C109 C110 C116 115.7(7) . .
C101 C110 C116 115.8(6) 2_666 .
C115 C111 C112 116.6(8) . .
C115 C111 C105 121.4(8) . .
C112 C111 C105 121.8(9) . .
C113 C112 C111 120.8(10) . .
C113 C112 H11B 119.6 . .
C111 C112 H11B 119.6 . .
N103 C113 C112 121.8(11) . .
N103 C113 H11C 119.1 . .
C112 C113 H11C 119.1 . .
N103 C114 C115 119.7(11) . .
N103 C114 H11D 120.2 . .
C115 C114 H11D 120.2 . .
C111 C115 C114 119.7(11) . .
C111 C115 H11E 120.1 . .
C114 C115 H11E 120.1 . .
C120 C116 C117 117.3(8) . .
C120 C116 C110 122.6(9) . .
C117 C116 C110 120.1(8) . .
C118 C117 C116 120.6(9) . .
C118 C117 H11F 119.7 . .
C116 C117 H11F 119.7 . .
N104 C118 C117 120.3(9) . .
N104 C118 H11G 119.9 . .
C117 C118 H11G 119.9 . .
N104 C119 C120 121.7(9) . .
N104 C119 H11H 119.1 . .
C120 C119 H11H 119.1 . .
C116 C120 C119 119.0(9) . .
C116 C120 H12B 120.5 . .
C119 C120 H12B 120.5 . .
N103 C121 H12C 109.5 . .
N103 C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
N103 C121 H12E 109.5 . .
H12C C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
N104 C122 H12F 109.5 . .
N104 C122 H12G 109.5 . .
H12F C122 H12G 109.5 . .
N104 C122 H12H 109.5 . .
H12F C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
Zn2 Zn2 N401 84.6(11) 2_875 2_875
Zn2 Zn2 N402 82.2(11) 2_875 .
N401 Zn2 N402 89.5(3) 2_875 .
Zn2 Zn2 N402 80.7(11) 2_875 2_875
N401 Zn2 N402 88.9(3) 2_875 2_875
N402 Zn2 N402 162.94(15) . 2_875
Zn2 Zn2 N401 78.4(10) 2_875 .
N401 Zn2 N401 162.99(15) 2_875 .
N402 Zn2 N401 88.2(3) . .
N402 Zn2 N401 88.4(3) 2_875 .
Zn2 Zn2 O401 177.3(13) 2_875 .
N401 Zn2 O401 95.1(4) 2_875 .
N402 Zn2 O401 95.1(4) . .
N402 Zn2 O401 102.0(4) 2_875 .
N401 Zn2 O401 101.9(4) . .
O403 S401 O404 139.1(8) . .
O403 S401 O402 79.9(7) . .
O404 S401 O402 113.3(6) . .
O403 S401 O404 112.2(5) . .
O404 S401 O404 33.7(6) . .
O402 S401 O404 139.5(8) . .
O403 S401 O403 33.6(7) . .
O404 S401 O403 113.2(6) . .
O402 S401 O403 112.1(6) . .
O404 S401 O403 81.1(7) . .
O403 S401 O402 113.3(5) . .
O404 S401 O402 80.2(7) . .
O402 S401 O402 35.3(7) . .
O404 S401 O402 111.9(5) . .
O403 S401 O402 141.0(9) . .
O403 S401 C414 106.8(5) . .
O404 S401 C414 105.5(8) . .
O402 S401 C414 107.3(9) . .
O404 S401 C414 105.5(4) . .
O403 S401 C414 104.7(10) . .
O402 S401 C414 106.4(5) . .
O406 S402 O405 117.1(7) . .
O406 S402 O407 112.7(6) . .
O405 S402 O407 108.0(6) . .
O406 S402 C420 105.8(4) . .
O405 S402 C420 105.8(4) . .
O407 S402 C420 106.9(4) . .
C401 N401 C404 106.8(5) . .
C401 N401 Zn2 125.3(5) . 2_875
C404 N401 Zn2 126.7(4) . 2_875
C401 N401 Zn2 125.9(4) . .
C404 N401 Zn2 126.7(4) . .
Zn2 N401 Zn2 17.01(15) 2_875 .
C409 N402 C406 106.2(5) . .
C409 N402 Zn2 126.2(4) . .
C406 N402 Zn2 126.8(4) . .
C409 N402 Zn2 126.6(5) . 2_875
C406 N402 Zn2 126.1(4) . 2_875
Zn2 N402 Zn2 17.06(15) . 2_875
N401 C401 C410 126.1(6) . 2_875
N401 C401 C402 109.0(5) . .
C410 C401 C402 124.9(6) 2_875 .
C403 C402 C401 107.2(6) . .
C403 C402 H40B 126.4 . .
C401 C402 H40B 126.4 . .
C402 C403 C404 107.6(6) . .
C402 C403 H40C 126.2 . .
C404 C403 H40C 126.2 . .
N401 C404 C405 125.3(6) . .
N401 C404 C403 109.3(5) . .
C405 C404 C403 125.3(6) . .
C404 C405 C406 125.7(6) . .
C404 C405 C411 117.9(6) . .
C406 C405 C411 116.4(6) . .
N402 C406 C405 125.1(6) . .
N402 C406 C407 108.9(5) . .
C405 C406 C407 125.8(6) . .
C408 C407 C406 107.5(6) . .
C408 C407 H40D 126.2 . .
C406 C407 H40D 126.2 . .
C407 C408 C409 107.1(6) . .
C407 C408 H40E 126.5 . .
C409 C408 H40E 126.5 . .
N402 C409 C410 125.0(6) . .
N402 C409 C408 110.3(6) . .
C410 C409 C408 124.6(6) . .
C401 C410 C409 125.7(6) 2_875 .
C401 C410 C417 118.3(5) 2_875 .
C409 C410 C417 116.1(5) . .
C412 C411 C416 119.2(6) . .
C412 C411 C405 120.3(7) . .
C416 C411 C405 120.5(7) . .
C411 C412 C413 120.1(8) . .
C411 C412 H41B 120.0 . .
C413 C412 H41B 120.0 . .
C414 C413 C412 120.4(7) . .
C414 C413 H41C 119.8 . .
C412 C413 H41C 119.8 . .
C413 C414 C415 121.1(7) . .
C413 C414 S401 119.5(6) . .
C415 C414 S401 119.3(7) . .
C414 C415 C416 119.5(8) . .
C414 C415 H41D 120.3 . .
C416 C415 H41D 120.3 . .
C415 C416 C411 119.6(8) . .
C415 C416 H41E 120.2 . .
C411 C416 H41E 120.2 . .
C422 C417 C418 117.8(6) . .
C422 C417 C410 120.3(6) . .
C418 C417 C410 121.9(7) . .
C417 C418 C419 120.6(7) . .
C417 C418 H41F 119.7 . .
C419 C418 H41F 119.7 . .
C420 C419 C418 120.6(7) . .
C420 C419 H41G 119.7 . .
C418 C419 H41G 119.7 . .
C419 C420 C421 119.3(7) . .
C419 C420 S402 121.3(6) . .
C421 C420 S402 119.4(6) . .
C420 C421 C422 120.0(9) . .
C420 C421 H42A 120.0 . .
C422 C421 H42A 120.0 . .
C417 C422 C421 121.7(8) . .
C417 C422 H42B 119.2 . .
C421 C422 H42B 119.2 . .
O201 Sn3 O201 179.997(2) . 2_776
O201 Sn3 N202 92.1(4) . 2_776
O201 Sn3 N202 87.9(3) 2_776 2_776
O201 Sn3 N202 87.9(3) . .
O201 Sn3 N202 92.1(4) 2_776 .
N202 Sn3 N202 179.997(3) 2_776 .
O201 Sn3 N201 91.2(3) . 2_776
O201 Sn3 N201 88.8(3) 2_776 2_776
N202 Sn3 N201 89.5(4) 2_776 2_776
N202 Sn3 N201 90.5(4) . 2_776
O201 Sn3 N201 88.8(3) . .
O201 Sn3 N201 91.2(3) 2_776 .
N202 Sn3 N201 90.5(4) 2_776 .
N202 Sn3 N201 89.5(4) . .
N201 Sn3 N201 179.999(3) 2_776 .
C201 N201 C204 108.3(9) . .
C201 N201 Sn3 124.6(7) . .
C204 N201 Sn3 127.1(8) . .
C209 N202 C206 107.2(11) . .
C209 N202 Sn3 126.4(8) . .
C206 N202 Sn3 125.9(8) . .
N201 C201 C210 125.6(9) . 2_776
N201 C201 C202 107.8(12) . .
C210 C201 C202 126.6(13) 2_776 .
C203 C202 C201 106.5(13) . .
C203 C202 H20C 126.7 . .
C201 C202 H20C 126.7 . .
C202 C203 C204 109.7(12) . .
C202 C203 H20D 125.1 . .
C204 C203 H20D 125.1 . .
N201 C204 C205 124.3(10) . .
N201 C204 C203 107.6(12) . .
C205 C204 C203 128.0(11) . .
C211_4 C205 C206 121(3) . .
C211_4 C205 C204 110(3) . .
C206 C205 C204 128.3(11) . .
C211_4 C205 C211_3 12(4) . .
C206 C205 C211_3 110.2(19) . .
C204 C205 C211_3 121.4(17) . .
C205 C206 N202 124.6(13) . .
C205 C206 C207 128.7(12) . .
N202 C206 C207 106.7(11) . .
C208 C207 C206 109.4(13) . .
C208 C207 H20E 125.3 . .
C206 C207 H20E 125.3 . .
C207 C208 C209 107.0(13) . .
C207 C208 H20F 126.5 . .
C209 C208 H20F 126.5 . .
C210 C209 N202 124.3(13) . .
C210 C209 C208 125.9(12) . .
N202 C209 C208 109.7(10) . .
C209 C210 C201 128.1(11) . 2_776
C209 C210 C216_5 125.4(10) . .
C201 C210 C216_5 105.6(9) 2_776 .
C209 C210 C216_6 117.9(12) . .
C201 C210 C216_6 114.0(10) 2_776 .
C216_5 C210 C216_6 11.1(15) . .
C209 C210 C216_1 112.3(11) . .
C201 C210 C216_1 119.0(8) 2_776 .
C216_5 C210 C216_1 22.7(16) . .
C216_6 C210 C216_1 12.0(18) . .
C209 C210 C216_2 111.6(12) . .
C201 C210 C216_2 118.2(12) 2_776 .
C216_5 C210 C216_2 29.0(16) . .
C216_6 C210 C216_2 19.0(14) . .
C216_1 C210 C216_2 7(2) . .
C212_3 C211_3 C215_3 123(3) . .
C212_3 C211_3 C205 122(3) . .
C215_3 C211_3 C205 115(3) . .
C211_3 C212_3 C213_3 124(3) . .
C211_3 C212_3 H21D_3 117.8 . .
C213_3 C212_3 H21D_3 117.8 . .
C212_3 C213_3 N203_3 112(3) . .
C212_3 C213_3 H21E_3 123.9 . .
N203_3 C213_3 H21E_3 123.9 . .
C214_3 N203_3 C213_3 126.4(19) . .
C214_3 N203_3 C221_3 120(2) . .
C213_3 N203_3 C221_3 113.4(18) . .
N203_3 C214_3 C215_3 120(2) . .
N203_3 C214_3 H21F_3 120.2 . .
C215_3 C214_3 H21F_3 120.2 . .
C211_3 C215_3 C214_3 114(3) . .
C211_3 C215_3 H21G_3 122.8 . .
C214_3 C215_3 H21G_3 122.8 . .
C205 C211_4 C215_4 124(5) . .
C205 C211_4 C212_4 119(4) . .
C215_4 C211_4 C212_4 116(3) . .
C213_4 C212_4 C211_4 119(4) . .
C213_4 C212_4 H21N_4 120.4 . .
C211_4 C212_4 H21N_4 120.4 . .
C212_4 C213_4 N203_4 115(3) . .
C212_4 C213_4 H21O_4 122.5 . .
N203_4 C213_4 H21O_4 122.5 . .
C214_4 N203_4 C213_4 126(2) . .
C214_4 N203_4 C221_4 123(3) . .
C213_4 N203_4 C221_4 111(2) . .
C215_4 C214_4 N203_4 121(4) . .
C215_4 C214_4 H21P_4 119.7 . .
N203_4 C214_4 H21P_4 119.7 . .
C214_4 C215_4 C211_4 123(4) . .
C214_4 C215_4 H21Q_4 118.6 . .
C211_4 C215_4 H21Q_4 118.6 . .
N203_4 C221_4 H22H_4 109.5 . .
N203_4 C221_4 H22I_4 109.5 . .
H22H_4 C221_4 H22I_4 109.5 . .
N203_4 C221_4 H22J_4 109.5 . .
H22H_4 C221_4 H22J_4 109.5 . .
H22I_4 C221_4 H22J_4 109.5 . .
C217_1 C216_1 C220_1 121.1(18) . .
C217_1 C216_1 C210 126(2) . .
C220_1 C216_1 C210 113(2) . .
C216_1 C217_1 C218_1 119.4(14) . .
C216_1 C217_1 H21W_1 120.3 . .
C218_1 C217_1 H21W_1 120.3 . .
N204_1 C218_1 C217_1 116.2(15) . .
N204_1 C218_1 H21S_1 121.9 . .
C217_1 C218_1 H21S_1 121.9 . .
C218_1 N204_1 C219_1 127.8(17) . .
C218_1 N204_1 C222_1 115.8(12) . .
C219_1 N204_1 C222_1 116.4(12) . .
N204_1 C219_1 C220_1 116.2(15) . .
N204_1 C219_1 H21K_1 121.9 . .
C220_1 C219_1 H21K_1 121.9 . .
C216_1 C220_1 C219_1 119.3(15) . .
C216_1 C220_1 H22D_1 120.3 . .
C219_1 C220_1 H22D_1 120.3 . .
N204_1 C222_1 H22K_1 109.5 . .
N204_1 C222_1 H22O_1 109.5 . .
H22K_1 C222_1 H22O_1 109.5 . .
N204_1 C222_1 H22P_1 109.5 . .
H22K_1 C222_1 H22P_1 109.5 . .
H22O_1 C222_1 H22P_1 109.5 . .
C220_5 C216_5 C217_5 120.7(17) . .
C220_5 C216_5 C210 128(2) . .
C217_5 C216_5 C210 111(2) . .
C216_5 C217_5 C218_5 119.6(14) . .
C216_5 C217_5 H21X_5 120.2 . .
C218_5 C217_5 H21X_5 120.2 . .
N204_5 C218_5 C217_5 116.4(15) . .
N204_5 C218_5 H21T_5 121.8 . .
C217_5 C218_5 H21T_5 121.8 . .
C219_5 N204_5 C218_5 127.1(17) . .
C219_5 N204_5 C222_5 116.4(12) . .
C218_5 N204_5 C222_5 116.2(12) . .
N204_5 C219_5 C220_5 116.9(15) . .
N204_5 C219_5 H21L_5 121.6 . .
C220_5 C219_5 H21L_5 121.6 . .
C216_5 C220_5 C219_5 119.3(14) . .
C216_5 C220_5 H22E_5 120.3 . .
C219_5 C220_5 H22E_5 120.3 . .
N204_5 C222_5 H22Q_5 109.5 . .
N204_5 C222_5 H22R_5 109.5 . .
H22Q_5 C222_5 H22R_5 109.5 . .
N204_5 C222_5 H22S_5 109.5 . .
H22Q_5 C222_5 H22S_5 109.5 . .
H22R_5 C222_5 H22S_5 109.5 . .
C220_2 C216_2 C217_2 120.6(18) . .
C220_2 C216_2 C210 114(3) . .
C217_2 C216_2 C210 126(3) . .
C216_2 C217_2 C218_2 119.8(15) . .
C216_2 C217_2 H21Y_2 120.1 . .
C218_2 C217_2 H21Y_2 120.1 . .
N204_2 C218_2 C217_2 116.4(15) . .
N204_2 C218_2 H21U_2 121.8 . .
C217_2 C218_2 H21U_2 121.8 . .
C218_2 N204_2 C219_2 126.9(18) . .
C218_2 N204_2 C222_2 116.7(12) . .
C219_2 N204_2 C222_2 116.2(12) . .
N204_2 C219_2 C220_2 117.0(15) . .
N204_2 C219_2 H21M_2 121.5 . .
C220_2 C219_2 H21M_2 121.5 . .
C216_2 C220_2 C219_2 119.3(15) . .
C216_2 C220_2 H22F_2 120.4 . .
C219_2 C220_2 H22F_2 120.4 . .
N204_2 C222_2 H22T_2 109.5 . .
N204_2 C222_2 H22U_2 109.5 . .
H22T_2 C222_2 H22U_2 109.5 . .
N204_2 C222_2 H22V_2 109.5 . .
H22T_2 C222_2 H22V_2 109.5 . .
H22U_2 C222_2 H22V_2 109.5 . .
C220_6 C216_6 C217_6 120.4(17) . .
C220_6 C216_6 C210 120(2) . .
C217_6 C216_6 C210 119(2) . .
C216_6 C217_6 C218_6 119.8(14) . .
C216_6 C217_6 H21Z_6 120.1 . .
C218_6 C217_6 H21Z_6 120.1 . .
N204_6 C218_6 C217_6 116.5(15) . .
N204_6 C218_6 H21V_6 121.8 . .
C217_6 C218_6 H21V_6 121.8 . .
C218_6 N204_6 C219_6 127.0(17) . .
C218_6 N204_6 C222_6 116.5(12) . .
C219_6 N204_6 C222_6 115.8(12) . .
N204_6 C219_6 C220_6 116.7(15) . .
N204_6 C219_6 H21R_6 121.7 . .
C220_6 C219_6 H21R_6 121.7 . .
C216_6 C220_6 C219_6 119.6(14) . .
C216_6 C220_6 H22G_6 120.2 . .
C219_6 C220_6 H22G_6 120.2 . .
N204_6 C222_6 H22W_6 109.5 . .
N204_6 C222_6 H22X_6 109.5 . .
H22W_6 C222_6 H22X_6 109.5 . .
N204_6 C222_6 H22Y_6 109.5 . .
H22W_6 C222_6 H22Y_6 109.5 . .
H22X_6 C222_6 H22Y_6 109.5 . .
H1WA O1W H1WB 105(3) . .
H2WA O2W H2WB 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.038(5) .
Sn1 O1 2.038(5) 2_775
Sn1 N1 2.088(5) .
Sn1 N1 2.088(5) 2_775
Sn1 N2 2.096(5) .
Sn1 N2 2.096(5) 2_775
N1 C1 1.369(8) .
N1 C4 1.396(8) .
N2 C9 1.368(9) .
N2 C6 1.379(9) .
N4 C19 1.315(10) .
N4 C18 1.347(10) .
N4 C22 1.507(11) .
C1 C10 1.410(9) 2_775
C1 C2 1.423(10) .
C2 C3 1.348(10) .
C2 H2A 0.9400 .
C3 C4 1.461(10) .
C3 H3A 0.9400 .
C4 C5 1.395(9) .
C5 C6 1.385(10) .
C5 C11_7 1.495(12) .
C5 C11_8 1.56(2) .
C6 C7 1.427(9) .
C7 C8 1.323(10) .
C7 H7A 0.9400 .
C8 C9 1.445(9) .
C8 H8A 0.9400 .
C9 C10 1.402(10) .
C10 C1 1.410(9) 2_775
C10 C16 1.472(10) .
C11_7 C15_7 1.381(9) .
C11_7 C12_7 1.387(10) .
C12_7 C13_7 1.385(11) .
C12_7 H12A_7 0.9400 .
C13_7 N3_7 1.347(13) .
C13_7 H13A_7 0.9400 .
N3_7 C14_7 1.331(17) .
N3_7 C21_7 1.549(12) .
C14_7 C15_7 1.399(11) .
C14_7 H14A_7 0.9400 .
C15_7 H15A_7 0.9400 .
C21_7 H21A_7 0.9700 .
C21_7 H21B_7 0.9700 .
C21_7 H21C_7 0.9700 .
C11_8 C12_8 1.387(11) .
C11_8 C15_8 1.389(11) .
C12_8 C13_8 1.396(12) .
C12_8 H12I_8 0.9400 .
C13_8 N3_8 1.344(14) .
C13_8 H13B_8 0.9400 .
N3_8 C14_8 1.42(3) .
N3_8 C21_8 1.553(14) .
C14_8 C15_8 1.397(12) .
C14_8 H14B_8 0.9400 .
C15_8 H15B_8 0.9400 .
C21_8 H21H_8 0.9700 .
C21_8 H21I_8 0.9700 .
C21_8 H21J_8 0.9700 .
C16 C20 1.380(10) .
C16 C17 1.392(10) .
C17 C18 1.377(11) .
C17 H17A 0.9400 .
C18 H18A 0.9400 .
C19 C20 1.384(11) .
C19 H19A 0.9400 .
C20 H20A 0.9400 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
Zn1 N303 2.036(5) .
Zn1 N304 2.041(6) .
Zn1 N301 2.045(5) .
Zn1 N302 2.062(6) .
Zn1 O301 2.176(5) .
S301 O304 1.352(8) .
S301 O302 1.407(8) .
S301 O303 1.473(8) .
S301 C324 1.748(8) .
S302 O307 1.421(7) .
S302 O306 1.424(7) .
S302 O305 1.450(7) .
S302 C330 1.755(12) .
S302 O306 1.426(8) .
S302 O305 1.434(8) .
S302 O307 1.435(8) .
S302 C330 1.86(3) .
S303 O309 1.398(8) .
S303 O308 1.399(7) .
S303 O310 1.454(9) .
S303 C336 1.765(8) .
S304 O312 1.384(8) .
S304 O311 1.405(9) .
S304 O313 1.409(10) .
S304 C342 1.755(8) .
O301 H301 0.854(10) .
O301 H302 0.859(10) .
N301 C304 1.366(9) .
N301 C301 1.378(9) .
N302 C319 1.372(9) .
N302 C316 1.373(9) .
N303 C311 1.339(9) .
N303 C314 1.350(9) .
N304 C306 1.365(9) .
N304 C309 1.370(9) .
C301 C320 1.384(10) .
C301 C303 1.435(10) .
C302 C303 1.342(10) .
C302 C304 1.444(9) .
C302 H30A 0.9400 .
C303 H30B 0.9400 .
C304 C305 1.397(10) .
C305 C306 1.407(10) .
C305 C321 1.480(10) .
C306 C307 1.457(10) .
C307 C308 1.302(11) .
C307 H30C 0.9400 .
C308 C309 1.465(11) .
C308 H30D 0.9400 .
C309 C310 1.389(11) .
C310 C311 1.418(11) .
C310 C327 1.513(11) .
C311 C312 1.449(10) .
C312 C313 1.326(11) .
C312 H31A 0.9400 .
C313 C314 1.451(10) .
C313 H31B 0.9400 .
C314 C315 1.415(10) .
C315 C316 1.378(10) .
C315 C333 1.506(10) .
C316 C317 1.439(11) .
C317 C318 1.339(11) .
C317 H31C 0.9400 .
C318 C319 1.443(11) .
C318 H31D 0.9400 .
C319 C320 1.419(10) .
C320 C339 1.491(10) .
C321 C326 1.390(11) .
C321 C322 1.393(10) .
C322 C323 1.369(10) .
C322 H32A 0.9400 .
C323 C324 1.380(11) .
C323 H32B 0.9400 .
C324 C325 1.397(11) .
C325 C326 1.392(12) .
C325 H32C 0.9400 .
C326 H32D 0.9400 .
C327 C332 1.339(11) .
C327 C328 1.425(13) .
C328 C329 1.369(15) .
C328 H32E 0.9400 .
C329 C330 1.433(19) .
C329 H32F 0.9400 .
C330 C331 1.320(17) .
C331 C332 1.363(13) .
C331 H33A 0.9400 .
C332 H33B 0.9400 .
C333 C338 1.358(11) .
C333 C334 1.361(10) .
C334 C335 1.374(12) .
C334 H33C 0.9400 .
C335 C336 1.398(12) .
C335 H33D 0.9400 .
C336 C337 1.361(11) .
C337 C338 1.398(11) .
C337 H33E 0.9400 .
C338 H33F 0.9400 .
C339 C340 1.380(10) .
C339 C344 1.392(11) .
C340 C341 1.412(11) .
C340 H34A 0.9400 .
C341 C342 1.368(12) .
C341 H34B 0.9400 .
C342 C343 1.393(12) .
C343 C344 1.373(11) .
C343 H34C 0.9400 .
C344 H34D 0.9400 .
Sn2 O101 2.026(7) 2_666
Sn2 O101 2.026(7) .
Sn2 N102 2.092(6) .
Sn2 N102 2.092(6) 2_666
Sn2 N101 2.097(6) .
Sn2 N101 2.097(6) 2_666
N101 C101 1.355(9) .
N101 C104 1.379(10) .
N102 C106 1.370(9) .
N102 C109 1.391(9) .
N103 C113 1.241(13) .
N103 C114 1.356(15) .
N103 C121 1.531(11) .
N104 C118 1.309(11) .
N104 C119 1.314(12) .
N104 C122 1.481(10) .
C101 C110 1.403(11) 2_666
C101 C102 1.449(11) .
C102 C103 1.338(11) .
C102 H10B 0.9400 .
C103 C104 1.421(11) .
C103 H10C 0.9400 .
C104 C105 1.420(11) .
C105 C106 1.400(11) .
C105 C111 1.487(11) .
C106 C107 1.453(10) .
C107 C108 1.334(11) .
C107 H10D 0.9400 .
C108 C109 1.425(10) .
C108 H10E 0.9400 .
C109 C110 1.396(10) .
C110 C101 1.404(11) 2_666
C110 C116 1.500(10) .
C111 C115 1.369(13) .
C111 C112 1.372(13) .
C112 C113 1.364(12) .
C112 H11B 0.9400 .
C113 H11C 0.9400 .
C114 C115 1.374(14) .
C114 H11D 0.9400 .
C115 H11E 0.9400 .
C116 C120 1.353(12) .
C116 C117 1.406(12) .
C117 C118 1.366(11) .
C117 H11F 0.9400 .
C118 H11G 0.9400 .
C119 C120 1.393(13) .
C119 H11H 0.9400 .
C120 H12B 0.9400 .
C121 H12C 0.9700 .
C121 H12D 0.9700 .
C121 H12E 0.9700 .
C122 H12F 0.9700 .
C122 H12G 0.9700 .
C122 H12H 0.9700 .
Zn2 Zn2 0.611(5) 2_875
Zn2 N401 2.046(8) 2_875
Zn2 N402 2.055(8) .
Zn2 N402 2.063(8) 2_875
Zn2 N401 2.079(7) .
Zn2 O401 2.115(12) .
S401 O403 1.426(6) .
S401 O404 1.431(7) .
S401 O402 1.435(7) .
S401 O404 1.439(6) .
S401 O403 1.442(8) .
S401 O402 1.450(7) .
S401 C414 1.777(7) .
S402 O406 1.421(8) .
S402 O405 1.427(8) .
S402 O407 1.438(7) .
S402 C420 1.778(7) .
N401 C401 1.374(8) .
N401 C404 1.375(8) .
N401 Zn2 2.046(8) 2_875
N402 C409 1.361(8) .
N402 C406 1.379(8) .
N402 Zn2 2.063(8) 2_875
C401 C410 1.379(9) 2_875
C401 C402 1.449(9) .
C402 C403 1.342(9) .
C402 H40B 0.9400 .
C403 C404 1.436(9) .
C403 H40C 0.9400 .
C404 C405 1.391(9) .
C405 C406 1.406(9) .
C405 C411 1.498(9) .
C406 C407 1.435(9) .
C407 C408 1.341(9) .
C407 H40D 0.9400 .
C408 C409 1.426(9) .
C408 H40E 0.9400 .
C409 C410 1.416(9) .
C410 C401 1.379(9) 2_875
C410 C417 1.499(9) .
C411 C412 1.381(10) .
C411 C416 1.407(11) .
C412 C413 1.396(10) .
C412 H41B 0.9400 .
C413 C414 1.360(11) .
C413 H41C 0.9400 .
C414 C415 1.371(12) .
C415 C416 1.405(10) .
C415 H41D 0.9400 .
C416 H41E 0.9400 .
C417 C422 1.355(11) .
C417 C418 1.375(10) .
C418 C419 1.387(10) .
C418 H41F 0.9400 .
C419 C420 1.353(11) .
C419 H41G 0.9400 .
C420 C421 1.360(12) .
C421 C422 1.384(11) .
C421 H42A 0.9400 .
C422 H42B 0.9400 .
Sn3 O201 2.024(6) .
Sn3 O201 2.024(6) 2_776
Sn3 N202 2.058(9) 2_776
Sn3 N202 2.058(9) .
Sn3 N201 2.090(7) 2_776
Sn3 N201 2.090(7) .
N201 C201 1.358(15) .
N201 C204 1.361(13) .
N202 C209 1.376(14) .
N202 C206 1.406(13) .
C201 C210 1.418(17) 2_776
C201 C202 1.464(15) .
C202 C203 1.304(18) .
C202 H20C 0.9400 .
C203 C204 1.427(15) .
C203 H20D 0.9400 .
C204 C205 1.392(16) .
C205 C211_4 1.37(4) .
C205 C206 1.390(16) .
C205 C211_3 1.65(3) .
C206 C207 1.420(17) .
C207 C208 1.355(17) .
C207 H20E 0.9400 .
C208 C209 1.407(18) .
C208 H20F 0.9400 .
C209 C210 1.374(15) .
C210 C201 1.418(17) 2_776
C210 C216_5 1.43(3) .
C210 C216_6 1.49(3) .
C210 C216_1 1.61(3) .
C210 C216_2 1.77(4) .
C211_3 C212_3 1.35(5) .
C211_3 C215_3 1.38(5) .
C212_3 C213_3 1.39(3) .
C212_3 H21D_3 0.9400 .
C213_3 N203_3 1.42(3) .
C213_3 H21E_3 0.9400 .
N203_3 C214_3 1.32(3) .
N203_3 C221_3 1.547(13) .
C214_3 C215_3 1.47(4) .
C214_3 H21F_3 0.9400 .
C215_3 H21G_3 0.9400 .
C221_3 H22L_3 0.9700 .
C221_3 H22M_3 0.9700 .
C221_3 H22N_3 0.9700 .
C211_4 C215_4 1.40(7) .
C211_4 C212_4 1.52(7) .
C212_4 C213_4 1.33(4) .
C212_4 H21N_4 0.9400 .
C213_4 N203_4 1.46(4) .
C213_4 H21O_4 0.9400 .
N203_4 C214_4 1.28(4) .
N203_4 C221_4 1.547(14) .
C214_4 C215_4 1.28(5) .
C214_4 H21P_4 0.9400 .
C215_4 H21Q_4 0.9400 .
C221_4 H22H_4 0.9700 .
C221_4 H22I_4 0.9700 .
C221_4 H22J_4 0.9700 .
C216_1 C217_1 1.387(11) .
C216_1 C220_1 1.388(11) .
C217_1 C218_1 1.397(12) .
C217_1 H21W_1 0.9400 .
C218_1 N204_1 1.343(14) .
C218_1 H21S_1 0.9400 .
N204_1 C219_1 1.344(14) .
N204_1 C222_1 1.58(2) .
C219_1 C220_1 1.397(12) .
C219_1 H21K_1 0.9400 .
C220_1 H22D_1 0.9400 .
C222_1 H22K_1 0.9700 .
C222_1 H22O_1 0.9700 .
C222_1 H22P_1 0.9700 .
C216_5 C220_5 1.385(11) .
C216_5 C217_5 1.390(11) .
C217_5 C218_5 1.396(12) .
C217_5 H21X_5 0.9400 .
C218_5 N204_5 1.342(14) .
C218_5 H21T_5 0.9400 .
N204_5 C219_5 1.341(14) .
N204_5 C222_5 1.58(2) .
C219_5 C220_5 1.396(12) .
C219_5 H21L_5 0.9400 .
C220_5 H22E_5 0.9400 .
C222_5 H22Q_5 0.9700 .
C222_5 H22R_5 0.9700 .
C222_5 H22S_5 0.9700 .
C216_2 C220_2 1.386(11) .
C216_2 C217_2 1.387(11) .
C217_2 C218_2 1.397(12) .
C217_2 H21Y_2 0.9400 .
C218_2 N204_2 1.341(14) .
C218_2 H21U_2 0.9400 .
N204_2 C219_2 1.341(14) .
N204_2 C222_2 1.58(2) .
C219_2 C220_2 1.395(12) .
C219_2 H21M_2 0.9400 .
C220_2 H22F_2 0.9400 .
C222_2 H22T_2 0.9700 .
C222_2 H22U_2 0.9700 .
C222_2 H22V_2 0.9700 .
C216_6 C220_6 1.386(11) .
C216_6 C217_6 1.389(11) .
C217_6 C218_6 1.394(12) .
C217_6 H21Z_6 0.9400 .
C218_6 N204_6 1.342(14) .
C218_6 H21V_6 0.9400 .
N204_6 C219_6 1.344(14) .
N204_6 C222_6 1.58(2) .
C219_6 C220_6 1.393(12) .
C219_6 H21R_6 0.9400 .
C220_6 H22G_6 0.9400 .
C222_6 H22W_6 0.9700 .
C222_6 H22X_6 0.9700 .
C222_6 H22Y_6 0.9700 .
O1W H1WA 0.858(10) .
O1W H1WB 0.855(10) .
O2W H2WA 0.849(10) .
O2W H2WB 0.849(10) .
O36W O38W 1.73(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O301 H302 O1W 0.859(10) 2.04(5) 2.799(9) 147(7) .
O301 H301 O2W 0.854(10) 1.95(3) 2.755(10) 157(8) .
O1W H1WB O404 0.855(10) 2.19(8) 2.786(11) 127(9) .
O1W H1WB S401 0.855(10) 3.15(7) 3.875(7) 145(9) .
O2W H2WA O13W 0.849(10) 2.60(4) 3.414(18) 161(11) 2_665
