#------------------------------------------------------------------------------
#$Date: 2018-08-14 12:35:47 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104814.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_7104814
loop_
_publ_author_name
'Bell, Zöe R.'
'Harding, Lindsay P.'
'Ward, Michael D.'
_publ_section_title
;
 Self-assembly of a molecular M8L12 cube having S6 symmetry
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   19
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2432
_journal_page_last               2433
_journal_paper_doi               10.1039/b307172n
_journal_year                    2003
_chemical_formula_moiety         'C138 H117 Cl8 N42 O33.5 Zn4'
_chemical_formula_sum            'C138 H117 Cl7.5 N42 O30.25 Zn4'
_chemical_formula_weight         3444.81
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.942(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.537(9)
_cell_length_b                   46.147(12)
_cell_length_c                   21.106(6)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.614436
_cell_volume                     17987(10)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2567
_diffrn_reflns_av_sigmaI/netI    0.3000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78697
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.614436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7052
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.027
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0105(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1892
_refine_ls_number_reflns         23850
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.2960
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3539
_refine_ls_wR_factor_ref         0.4408
_reflns_number_gt                8528
_reflns_number_total             23850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307172n.txt
_cod_data_source_block           copynew
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C138 H117 Cl7.50 N42 O30.25 Zn4'
_cod_database_code               7104814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67784(11) 0.08157(5) 0.27895(10) 0.0485(6) Uani 1 1 d . . .
Zn2 Zn 0.80570(11) 0.09671(5) 0.79992(10) 0.0464(6) Uani 1 1 d . . .
Zn3 Zn 0.80581(11) -0.11788(5) 0.71880(11) 0.0520(7) Uani 1 1 d . . .
Zn4 Zn 0.67605(12) -0.12942(5) 0.21659(11) 0.0530(7) Uani 1 1 d . . .
N111 N 0.7547(9) -0.1624(4) 0.2651(10) 0.077(6) Uani 1 1 d . . .
N121 N 0.7578(8) -0.1073(4) 0.3097(7) 0.052(4) Uani 1 1 d . . .
N122 N 0.7749(8) -0.0811(3) 0.3408(8) 0.046(4) Uani 1 1 d . . .
N131 N 0.6822(8) -0.0192(3) 0.2307(7) 0.057(4) Uani 1 1 d . . .
N141 N 0.6712(8) 0.0683(3) 0.1768(7) 0.058(4) Uani 1 1 d . . .
N142 N 0.6426(9) 0.0469(3) 0.1294(8) 0.059(4) Uani 1 1 d . . .
N151 N 0.7315(8) 0.1159(3) 0.2484(8) 0.060(5) Uani 1 1 d . . .
N211 N 0.6050(10) -0.1583(4) 0.1383(8) 0.077(6) Uani 1 1 d . . .
N221 N 0.6083(8) -0.1460(3) 0.2614(6) 0.050(4) Uani 1 1 d . . .
N222 N 0.6004(7) -0.1456(3) 0.3229(7) 0.045(4) Uani 1 1 d . . .
N231 N 0.7596(8) -0.1226(3) 0.4777(7) 0.051(4) Uani 1 1 d . . .
N241 N 0.8917(9) -0.1303(4) 0.6873(8) 0.067(5) Uani 1 1 d . . .
N242 N 0.9194(9) -0.1207(4) 0.6447(7) 0.068(5) Uani 1 1 d . . .
N251 N 0.8690(9) -0.1493(4) 0.7981(7) 0.069(5) Uani 1 1 d . . .
N311 N 0.7858(7) 0.0779(3) 0.8816(7) 0.050(4) Uani 1 1 d . . .
N321 N 0.7001(7) 0.0764(3) 0.7426(6) 0.040(4) Uani 1 1 d . . .
N322 N 0.6489(7) 0.0698(3) 0.6766(7) 0.051(4) Uani 1 1 d . . .
N331 N 0.7154(8) 0.0878(3) 0.5449(7) 0.048(4) Uani 1 1 d . . .
N341 N 0.6777(8) 0.1093(3) 0.3605(7) 0.048(4) Uani 1 1 d . . .
N342 N 0.7187(8) 0.1166(3) 0.4299(7) 0.050(4) Uani 1 1 d . . .
N351 N 0.5803(7) 0.1057(3) 0.2283(6) 0.045(4) Uani 1 1 d . . .
N411 N 0.8265(8) 0.1134(3) 0.7142(7) 0.055(4) Uani 1 1 d . . .
N421 N 0.8675(8) 0.0610(4) 0.7812(7) 0.054(4) Uani 1 1 d . . .
N422 N 0.8974(8) 0.0355(3) 0.8048(7) 0.056(4) Uani 1 1 d . . .
N431 N 0.8082(8) -0.0119(3) 0.7457(7) 0.051(4) Uani 1 1 d . . .
N441 N 0.7315(7) -0.0941(3) 0.6302(7) 0.049(4) Uani 1 1 d . . .
N442 N 0.7095(8) -0.0667(4) 0.6106(7) 0.059(5) Uani 1 1 d . . .
N451 N 0.7360(8) -0.1504(4) 0.6524(8) 0.059(4) Uani 1 1 d . . .
N511 N 0.7262(11) -0.1136(4) 0.1556(9) 0.078(6) Uani 1 1 d . . .
N521 N 0.6098(9) -0.0915(3) 0.1653(7) 0.063(5) Uani 1 1 d . . .
N522 N 0.5511(9) -0.0765(4) 0.1602(9) 0.067(5) Uiso 1 1 d . . .
N611 N 0.7727(8) 0.0559(3) 0.3310(7) 0.052(4) Uani 1 1 d . . .
N621 N 0.6413(8) 0.0439(3) 0.3185(7) 0.046(4) Uani 1 1 d . . .
N622 N 0.5845(8) 0.0341(4) 0.3282(8) 0.066(5) Uani 1 1 d . . .
N711 N 0.9107(9) 0.1142(4) 0.8732(7) 0.057(4) Uani 1 1 d . . .
N721 N 0.7796(8) 0.1396(3) 0.8187(8) 0.053(4) Uani 1 1 d . . .
N722 N 0.7213(9) 0.1589(4) 0.7919(9) 0.076(5) Uani 1 1 d . . .
N731 N 0.5696(8) 0.1162(4) 0.7865(9) 0.069(5) Uani 1 1 d . . .
N811 N 0.8765(8) -0.0841(3) 0.7834(7) 0.048(4) Uani 1 1 d . . .
N821 N 0.7559(7) -0.1058(3) 0.7857(7) 0.048(4) Uani 1 1 d . . .
N822 N 0.6993(8) -0.1135(3) 0.8001(7) 0.055(4) Uani 1 1 d . . .
N831 N 0.5610(7) -0.0895(3) 0.7248(7) 0.052(4) Uani 1 1 d . . .
C112 C 0.8124(14) -0.1549(5) 0.3199(13) 0.087(8) Uani 1 1 d . . .
C113 C 0.8764(17) -0.1733(6) 0.3641(17) 0.128(11) Uani 1 1 d . . .
H113 H 0.9183 -0.1669 0.4021 0.153 Uiso 1 1 calc R . .
C114 C 0.864(2) -0.1986(10) 0.341(2) 0.21(2) Uani 1 1 d U . .
H114 H 0.8966 -0.2123 0.3698 0.249 Uiso 1 1 calc R . .
C115 C 0.804(2) -0.2107(7) 0.275(2) 0.199(19) Uani 1 1 d . . .
H115 H 0.8036 -0.2296 0.2592 0.239 Uiso 1 1 calc R . .
C116 C 0.7458(18) -0.1888(6) 0.238(2) 0.148(14) Uani 1 1 d . . .
H116 H 0.7047 -0.1936 0.1975 0.177 Uiso 1 1 calc R . .
C122 C 0.7266(10) -0.0573(4) 0.3165(9) 0.051(5) Uani 1 1 d . . .
H12A H 0.7332 -0.0453 0.3566 0.062 Uiso 1 1 calc R . .
H12B H 0.6774 -0.0646 0.2964 0.062 Uiso 1 1 calc R . .
C123 C 0.8410(11) -0.0803(5) 0.3925(10) 0.071(7) Uani 1 1 d . . .
H12C H 0.8619 -0.0643 0.4207 0.085 Uiso 1 1 calc R . .
C124 C 0.8741(11) -0.1062(5) 0.3987(9) 0.076(7) Uani 1 1 d . . .
H124 H 0.9209 -0.1115 0.4299 0.091 Uiso 1 1 calc R . .
C125 C 0.8168(11) -0.1241(5) 0.3430(10) 0.067(6) Uani 1 1 d . . .
C132 C 0.7358(9) -0.0384(4) 0.2619(8) 0.042(5) Uani 1 1 d . . .
C133 C 0.7979(11) -0.0394(4) 0.2490(9) 0.059(6) Uani 1 1 d . . .
H13B H 0.8343 -0.0529 0.2720 0.071 Uiso 1 1 calc R . .
C134 C 0.8037(11) -0.0203(4) 0.2026(10) 0.061(6) Uani 1 1 d . . .
H13C H 0.8439 -0.0204 0.1932 0.074 Uiso 1 1 calc R . .
C135 C 0.7469(11) -0.0002(4) 0.1692(10) 0.063(6) Uani 1 1 d . . .
H13D H 0.7499 0.0133 0.1379 0.075 Uiso 1 1 calc R . .
C136 C 0.6893(11) -0.0003(4) 0.1822(9) 0.063(6) Uani 1 1 d . . .
C142 C 0.6247(10) 0.0200(4) 0.1505(10) 0.068(6) Uani 1 1 d . . .
H14A H 0.5867 0.0107 0.1099 0.082 Uiso 1 1 calc R . .
H14B H 0.6061 0.0235 0.1849 0.082 Uiso 1 1 calc R . .
C144 C 0.6723(12) 0.0794(5) 0.0737(9) 0.080(7) Uani 1 1 d . . .
H14C H 0.6790 0.0897 0.0391 0.095 Uiso 1 1 calc R . .
C145 C 0.6921(10) 0.0892(4) 0.1446(10) 0.057(6) Uani 1 1 d . . .
C147 C 0.6431(11) 0.0536(4) 0.0663(10) 0.063(6) Uani 1 1 d . . .
H14D H 0.6261 0.0421 0.0261 0.075 Uiso 1 1 calc R . .
C152 C 0.7237(10) 0.1154(4) 0.1829(9) 0.057(5) Uani 1 1 d . . .
C153 C 0.7495(15) 0.1370(5) 0.1564(13) 0.099(9) Uani 1 1 d . . .
H15A H 0.7419 0.1360 0.1096 0.119 Uiso 1 1 calc R . .
C154 C 0.7853(14) 0.1597(7) 0.1955(15) 0.115(10) Uani 1 1 d . . .
H15B H 0.8054 0.1736 0.1771 0.138 Uiso 1 1 calc R . .
C155 C 0.7925(13) 0.1626(5) 0.2638(15) 0.106(9) Uani 1 1 d . . .
H15C H 0.8152 0.1784 0.2922 0.127 Uiso 1 1 calc R . .
C156 C 0.7619(11) 0.1391(5) 0.2874(10) 0.071(6) Uani 1 1 d . . .
H15D H 0.7636 0.1402 0.3321 0.085 Uiso 1 1 calc R . .
C212 C 0.5602(12) -0.1737(5) 0.1522(10) 0.073(7) Uani 1 1 d . . .
C213 C 0.5071(14) -0.1910(4) 0.1060(10) 0.081(7) Uani 1 1 d . . .
H21A H 0.4750 -0.2004 0.1194 0.098 Uiso 1 1 calc R . .
C214 C 0.5016(15) -0.1944(5) 0.0376(13) 0.107(9) Uani 1 1 d . . .
H21B H 0.4655 -0.2059 0.0042 0.129 Uiso 1 1 calc R . .
C215 C 0.5532(14) -0.1798(5) 0.0215(11) 0.096(8) Uani 1 1 d . . .
H21C H 0.5531 -0.1818 -0.0224 0.115 Uiso 1 1 calc R . .
C216 C 0.6039(15) -0.1623(5) 0.0730(12) 0.104(9) Uani 1 1 d . . .
H21D H 0.6386 -0.1530 0.0632 0.124 Uiso 1 1 calc R . .
C222 C 0.6442(10) -0.1283(4) 0.3793(9) 0.051(5) Uani 1 1 d . . .
H22A H 0.6168 -0.1230 0.4050 0.061 Uiso 1 1 calc R . .
H22B H 0.6546 -0.1106 0.3606 0.061 Uiso 1 1 calc R . .
C223 C 0.5515(10) -0.1657(4) 0.3204(9) 0.049(5) Uani 1 1 d . . .
H22C H 0.5378 -0.1693 0.3562 0.059 Uiso 1 1 calc R . .
C224 C 0.5258(10) -0.1797(4) 0.2589(9) 0.051(5) Uani 1 1 d . . .
H22D H 0.4907 -0.1941 0.2437 0.061 Uiso 1 1 calc R . .
C225 C 0.5614(10) -0.1686(4) 0.2228(9) 0.055(5) Uani 1 1 d . . .
C232 C 0.7141(10) -0.1409(4) 0.4303(9) 0.047(5) Uani 1 1 d . . .
C233 C 0.7297(11) -0.1702(4) 0.4315(9) 0.063(6) Uani 1 1 d . . .
H23B H 0.6966 -0.1830 0.3994 0.076 Uiso 1 1 calc R . .
C234 C 0.7937(14) -0.1796(5) 0.4802(12) 0.092(8) Uani 1 1 d . . .
H23C H 0.8083 -0.1987 0.4814 0.111 Uiso 1 1 calc R . .
C235 C 0.8399(12) -0.1582(6) 0.5319(10) 0.089(8) Uani 1 1 d . . .
H23D H 0.8827 -0.1642 0.5691 0.107 Uiso 1 1 calc R . .
C236 C 0.8217(11) -0.1308(4) 0.5263(10) 0.058(6) Uani 1 1 d . . .
C242 C 0.8730(11) -0.1092(5) 0.5772(9) 0.069(6) Uani 1 1 d . . .
H24A H 0.9028 -0.1010 0.5565 0.083 Uiso 1 1 calc R . .
H24B H 0.8449 -0.0935 0.5835 0.083 Uiso 1 1 calc R . .
C243 C 0.9880(12) -0.1291(7) 0.6654(12) 0.116(11) Uani 1 1 d . . .
H24C H 1.0177 -0.1256 0.6434 0.139 Uiso 1 1 calc R . .
C244 C 1.0047(12) -0.1445(7) 0.7277(13) 0.121(11) Uani 1 1 d . . .
H24D H 1.0486 -0.1533 0.7559 0.146 Uiso 1 1 calc R . .
C245 C 0.9452(12) -0.1442(6) 0.7395(11) 0.087(8) Uani 1 1 d . . .
C252 C 0.9316(13) -0.1580(7) 0.7952(10) 0.108(10) Uani 1 1 d . . .
C253 C 0.9813(19) -0.1774(8) 0.8411(15) 0.164(17) Uani 1 1 d . . .
H253 H 1.0253 -0.1817 0.8406 0.197 Uiso 1 1 calc R . .
C254 C 0.958(2) -0.1901(8) 0.8892(18) 0.19(2) Uani 1 1 d . . .
H25C H 0.9876 -0.2038 0.9210 0.225 Uiso 1 1 calc R . .
C255 C 0.8928(18) -0.1828(5) 0.8905(12) 0.123(12) Uani 1 1 d . . .
H25D H 0.8786 -0.1921 0.9214 0.147 Uiso 1 1 calc R . .
C256 C 0.8498(14) -0.1618(4) 0.8463(10) 0.085(8) Uani 1 1 d . . .
H25E H 0.8077 -0.1561 0.8489 0.102 Uiso 1 1 calc R . .
C312 C 0.7266(9) 0.0611(4) 0.8621(9) 0.050(5) Uani 1 1 d . . .
C313 C 0.7106(10) 0.0461(4) 0.9082(9) 0.054(5) Uani 1 1 d . . .
H31A H 0.6688 0.0350 0.8941 0.065 Uiso 1 1 calc R . .
C314 C 0.7615(11) 0.0484(5) 0.9789(9) 0.067(6) Uani 1 1 d . . .
H31B H 0.7555 0.0369 1.0123 0.080 Uiso 1 1 calc R . .
C315 C 0.8174(10) 0.0661(4) 0.9999(9) 0.061(6) Uani 1 1 d . . .
H31C H 0.8471 0.0690 1.0476 0.073 Uiso 1 1 calc R . .
C316 C 0.8300(11) 0.0798(4) 0.9508(9) 0.064(6) Uani 1 1 d . . .
H31D H 0.8713 0.0913 0.9651 0.077 Uiso 1 1 calc R . .
C322 C 0.6490(10) 0.0843(4) 0.6154(9) 0.058(6) Uani 1 1 d . . .
H32A H 0.6607 0.1046 0.6264 0.070 Uiso 1 1 calc R . .
H32B H 0.6008 0.0832 0.5767 0.070 Uiso 1 1 calc R . .
C323 C 0.6000(10) 0.0496(4) 0.6745(11) 0.058(6) Uani 1 1 d . . .
H32C H 0.5611 0.0425 0.6348 0.070 Uiso 1 1 calc R . .
C324 C 0.6207(9) 0.0418(4) 0.7452(9) 0.054(5) Uani 1 1 d . . .
H324 H 0.6002 0.0276 0.7622 0.065 Uiso 1 1 calc R . .
C325 C 0.6826(9) 0.0613(3) 0.7867(9) 0.042(5) Uani 1 1 d . . .
C332 C 0.7023(9) 0.0712(4) 0.5923(8) 0.050(5) Uani 1 1 d . . .
C333 C 0.7399(10) 0.0450(4) 0.6156(8) 0.054(5) Uani 1 1 d . . .
H33B H 0.7303 0.0334 0.6466 0.065 Uiso 1 1 calc R . .
C334 C 0.7890(10) 0.0363(4) 0.5946(9) 0.058(6) Uani 1 1 d . . .
H33C H 0.8157 0.0194 0.6125 0.070 Uiso 1 1 calc R . .
C335 C 0.7988(11) 0.0527(4) 0.5458(10) 0.065(6) Uani 1 1 d . . .
H33D H 0.8308 0.0465 0.5282 0.077 Uiso 1 1 calc R . .
C336 C 0.7620(10) 0.0786(4) 0.5222(8) 0.050(5) Uani 1 1 d . . .
C342 C 0.7793(11) 0.0977(4) 0.4751(9) 0.064(6) Uani 1 1 d . . .
H34A H 0.8205 0.1097 0.5037 0.077 Uiso 1 1 calc R . .
H34B H 0.7933 0.0857 0.4453 0.077 Uiso 1 1 calc R . .
C343 C 0.6990(13) 0.1411(4) 0.4513(12) 0.075(7) Uani 1 1 d . . .
H34C H 0.7201 0.1493 0.4961 0.091 Uiso 1 1 calc R . .
C344 C 0.6390(12) 0.1519(4) 0.3909(10) 0.069(6) Uani 1 1 d . . .
H344 H 0.6111 0.1682 0.3876 0.083 Uiso 1 1 calc R . .
C345 C 0.6314(10) 0.1320(4) 0.3368(10) 0.061(6) Uani 1 1 d . . .
C352 C 0.5770(10) 0.1298(4) 0.2615(8) 0.052(5) Uani 1 1 d . . .
C353 C 0.5248(12) 0.1519(4) 0.2326(12) 0.075(7) Uani 1 1 d . . .
H353 H 0.5238 0.1683 0.2578 0.090 Uiso 1 1 calc R . .
C355 C 0.4740(10) 0.1231(5) 0.1248(10) 0.064(6) Uani 1 1 d . . .
H35C H 0.4395 0.1199 0.0788 0.077 Uiso 1 1 calc R . .
C354 C 0.4739(12) 0.1470(5) 0.1615(11) 0.085(8) Uani 1 1 d . . .
H35D H 0.4386 0.1610 0.1391 0.103 Uiso 1 1 calc R . .
C356 C 0.5318(11) 0.1028(4) 0.1623(11) 0.065(6) Uani 1 1 d . . .
H35E H 0.5350 0.0864 0.1381 0.078 Uiso 1 1 calc R . .
C412 C 0.8761(10) 0.0986(5) 0.7035(9) 0.063(6) Uani 1 1 d . . .
C413 C 0.9071(12) 0.1119(5) 0.6639(9) 0.080(8) Uani 1 1 d . . .
H41A H 0.9447 0.1026 0.6589 0.097 Uiso 1 1 calc R . .
C414 C 0.8838(15) 0.1382(5) 0.6321(10) 0.095(10) Uani 1 1 d . . .
H41B H 0.9032 0.1466 0.6041 0.115 Uiso 1 1 calc R . .
C415 C 0.8330(14) 0.1509(6) 0.6433(11) 0.091(9) Uani 1 1 d . . .
H41C H 0.8164 0.1689 0.6229 0.109 Uiso 1 1 calc R . .
C416 C 0.8041(11) 0.1393(4) 0.6824(9) 0.062(6) Uani 1 1 d . . .
H41D H 0.7675 0.1492 0.6881 0.074 Uiso 1 1 calc R . .
C422 C 0.8721(10) 0.0182(4) 0.8483(9) 0.060(6) Uani 1 1 d . . .
H42A H 0.8567 0.0314 0.8750 0.072 Uiso 1 1 calc R . .
H42B H 0.9126 0.0071 0.8817 0.072 Uiso 1 1 calc R . .
C423 C 0.9447(11) 0.0294(6) 0.7758(11) 0.092(9) Uani 1 1 d . . .
H42C H 0.9737 0.0130 0.7855 0.110 Uiso 1 1 calc R . .
C424 C 0.9426(12) 0.0499(5) 0.7334(11) 0.080(8) Uani 1 1 d . . .
H42D H 0.9672 0.0502 0.7054 0.096 Uiso 1 1 calc R . .
C425 C 0.8971(10) 0.0715(5) 0.7368(9) 0.061(6) Uani 1 1 d . . .
C432 C 0.8097(11) -0.0026(4) 0.8070(9) 0.061(6) Uani 1 1 d . . .
C433 C 0.7610(10) -0.0107(4) 0.8323(10) 0.055(6) Uani 1 1 d . . .
H43B H 0.7655 -0.0043 0.8758 0.066 Uiso 1 1 calc R . .
C434 C 0.7067(11) -0.0282(4) 0.7917(9) 0.062(6) Uani 1 1 d . . .
H43C H 0.6713 -0.0332 0.8060 0.074 Uiso 1 1 calc R . .
C435 C 0.7024(10) -0.0392(4) 0.7285(9) 0.055(5) Uani 1 1 d . . .
H43D H 0.6659 -0.0519 0.7010 0.066 Uiso 1 1 calc R . .
C436 C 0.7536(10) -0.0304(4) 0.7088(8) 0.044(5) Uani 1 1 d . . .
C442 C 0.7569(11) -0.0420(4) 0.6425(9) 0.067(6) Uani 1 1 d . . .
H44A H 0.7440 -0.0265 0.6081 0.080 Uiso 1 1 calc R . .
H44B H 0.8063 -0.0477 0.6543 0.080 Uiso 1 1 calc R . .
C443 C 0.6407(10) -0.0659(5) 0.5526(10) 0.076(7) Uani 1 1 d . . .
H44C H 0.6156 -0.0495 0.5292 0.091 Uiso 1 1 calc R . .
C444 C 0.6186(11) -0.0929(5) 0.5380(11) 0.066(6) Uani 1 1 d . . .
H44D H 0.5745 -0.0992 0.5031 0.079 Uiso 1 1 calc R . .
C445 C 0.6737(9) -0.1099(4) 0.5845(9) 0.049(5) Uani 1 1 d . . .
C452 C 0.6797(10) -0.1407(4) 0.5936(10) 0.057(5) Uani 1 1 d U . .
C453 C 0.6293(12) -0.1595(5) 0.5419(10) 0.072(7) Uani 1 1 d . . .
H45A H 0.5917 -0.1517 0.5021 0.087 Uiso 1 1 calc R . .
C454 C 0.6358(15) -0.1893(6) 0.5499(12) 0.103(10) Uani 1 1 d . . .
H45B H 0.6040 -0.2022 0.5170 0.124 Uiso 1 1 calc R . .
C455 C 0.6943(14) -0.1983(5) 0.6120(14) 0.101(9) Uani 1 1 d . . .
H45C H 0.7024 -0.2180 0.6215 0.121 Uiso 1 1 calc R . .
C456 C 0.7412(12) -0.1780(5) 0.6604(12) 0.077(7) Uani 1 1 d . . .
H45D H 0.7788 -0.1852 0.7011 0.093 Uiso 1 1 calc R . .
C512 C 0.6977(13) -0.0901(4) 0.1143(10) 0.070(7) Uani 1 1 d . . .
C513 C 0.7278(16) -0.0759(5) 0.0756(11) 0.104(11) Uani 1 1 d . . .
H51A H 0.7031 -0.0608 0.0452 0.125 Uiso 1 1 calc R . .
C514 C 0.7971(19) -0.0847(7) 0.0833(16) 0.136(15) Uani 1 1 d . . .
H51B H 0.8200 -0.0746 0.0605 0.163 Uiso 1 1 calc R . .
C515 C 0.8310(19) -0.1089(8) 0.1257(17) 0.156(17) Uani 1 1 d . . .
H515 H 0.8758 -0.1159 0.1318 0.188 Uiso 1 1 calc R . .
C516 C 0.7890(18) -0.1221(5) 0.1595(14) 0.120(12) Uani 1 1 d . . .
H51E H 0.8093 -0.1384 0.1870 0.144 Uiso 1 1 calc R . .
C523 C 0.5314(14) -0.0554(4) 0.1069(11) 0.091(9) Uani 1 1 d . . .
H523 H 0.4923 -0.0427 0.0917 0.109 Uiso 1 1 calc R . .
C524 C 0.5828(15) -0.0576(5) 0.0822(12) 0.099(10) Uani 1 1 d . . .
H52C H 0.5857 -0.0460 0.0476 0.119 Uiso 1 1 calc R . .
C525 C 0.6295(14) -0.0799(5) 0.1167(10) 0.082(8) Uani 1 1 d . . .
C612 C 0.7675(10) 0.0330(4) 0.3643(8) 0.046(5) Uani 1 1 d . . .
C613 C 0.8239(9) 0.0143(4) 0.3995(9) 0.051(5) Uani 1 1 d . . .
H61A H 0.8197 -0.0010 0.4262 0.061 Uiso 1 1 calc R . .
C614 C 0.8860(12) 0.0193(4) 0.3933(10) 0.078(7) Uani 1 1 d . . .
H61B H 0.9235 0.0059 0.4125 0.093 Uiso 1 1 calc R . .
C615 C 0.8963(10) 0.0444(4) 0.3583(10) 0.066(6) Uani 1 1 d . . .
H61C H 0.9402 0.0487 0.3576 0.080 Uiso 1 1 calc R . .
C616 C 0.8368(10) 0.0610(4) 0.3266(10) 0.061(6) Uani 1 1 d . . .
H61D H 0.8391 0.0768 0.3003 0.073 Uiso 1 1 calc R . .
C622 C 0.5105(9) 0.0475(4) 0.2867(10) 0.063(6) Uani 1 1 d . . .
H62A H 0.5049 0.0521 0.2397 0.076 Uiso 1 1 calc R . .
H62B H 0.4738 0.0333 0.2819 0.076 Uiso 1 1 calc R . .
C623 C 0.6027(11) 0.0144(4) 0.3765(10) 0.069(6) Uani 1 1 d . . .
H62C H 0.5721 0.0055 0.3925 0.082 Uiso 1 1 calc R . .
C624 C 0.6775(12) 0.0089(5) 0.4006(10) 0.073(6) Uani 1 1 d . . .
H62D H 0.7063 -0.0047 0.4332 0.087 Uiso 1 1 calc R . .
C625 C 0.6966(10) 0.0289(4) 0.3637(9) 0.052(5) Uani 1 1 d . . .
C712 C 0.9119(10) 0.1428(5) 0.8831(10) 0.072(7) Uani 1 1 d . . .
C713 C 0.9707(12) 0.1608(5) 0.9148(11) 0.086(8) Uani 1 1 d . . .
H713 H 0.9682 0.1809 0.9148 0.103 Uiso 1 1 calc R . .
C714 C 1.0362(14) 0.1444(6) 0.9478(12) 0.100(10) Uani 1 1 d . . .
H71C H 1.0796 0.1540 0.9741 0.121 Uiso 1 1 calc R . .
C715 C 1.0360(11) 0.1158(6) 0.9416(10) 0.087(8) Uani 1 1 d . . .
H71D H 1.0795 0.1058 0.9638 0.105 Uiso 1 1 calc R . .
C716 C 0.9732(9) 0.1004(5) 0.9033(9) 0.061(6) Uani 1 1 d . . .
H71E H 0.9750 0.0804 0.8987 0.074 Uiso 1 1 calc R . .
C722 C 0.6507(12) 0.1466(5) 0.7600(10) 0.084(7) Uani 1 1 d . . .
H72A H 0.6503 0.1310 0.7291 0.100 Uiso 1 1 calc R . .
H72B H 0.6170 0.1613 0.7311 0.100 Uiso 1 1 calc R . .
C723 C 0.7414(13) 0.1864(5) 0.8031(12) 0.089(8) Uani 1 1 d . . .
H72C H 0.7109 0.2024 0.7899 0.107 Uiso 1 1 calc R . .
C724 C 0.8151(16) 0.1869(4) 0.8375(12) 0.095(9) Uani 1 1 d . . .
H72D H 0.8444 0.2032 0.8518 0.114 Uiso 1 1 calc R . .
C725 C 0.8383(11) 0.1579(4) 0.8473(10) 0.063(6) Uani 1 1 d . . .
C732 C 0.6244(11) 0.1350(4) 0.8113(10) 0.063(6) Uani 1 1 d . . .
C733 C 0.6518(12) 0.1466(5) 0.8800(12) 0.093(8) Uani 1 1 d . . .
H73B H 0.6879 0.1607 0.8955 0.111 Uiso 1 1 calc R . .
C734 C 0.6223(13) 0.1359(5) 0.9242(12) 0.095(8) Uani 1 1 d . . .
H73C H 0.6400 0.1418 0.9708 0.114 Uiso 1 1 calc R . .
C735 C 0.5676(13) 0.1168(5) 0.8968(11) 0.088(8) Uani 1 1 d . . .
H73D H 0.5457 0.1105 0.9247 0.106 Uiso 1 1 calc R . .
C736 C 0.5425(11) 0.1060(5) 0.8291(12) 0.071(6) Uani 1 1 d . . .
C742 C 0.4863(11) 0.0840(5) 0.7977(11) 0.081(7) Uani 1 1 d . . .
H74A H 0.4510 0.0908 0.7522 0.098 Uiso 1 1 calc R . .
H74B H 0.5082 0.0666 0.7899 0.098 Uiso 1 1 calc R . .
C812 C 0.8676(10) -0.0774(4) 0.8410(10) 0.053(5) Uani 1 1 d . . .
C813 C 0.9141(10) -0.0610(4) 0.8970(9) 0.056(5) Uani 1 1 d . . .
H81A H 0.9056 -0.0571 0.9359 0.067 Uiso 1 1 calc R . .
C814 C 0.9721(11) -0.0510(4) 0.8912(9) 0.062(6) Uani 1 1 d . . .
H81B H 1.0055 -0.0397 0.9273 0.074 Uiso 1 1 calc R . .
C815 C 0.9842(11) -0.0573(4) 0.8304(11) 0.074(7) Uani 1 1 d . . .
H81C H 1.0250 -0.0504 0.8268 0.089 Uiso 1 1 calc R . .
C816 C 0.9363(10) -0.0728(4) 0.7807(9) 0.061(6) Uani 1 1 d . . .
H81D H 0.9433 -0.0765 0.7407 0.073 Uiso 1 1 calc R . .
C822 C 0.6391(9) -0.1313(4) 0.7527(11) 0.066(6) Uani 1 1 d . . .
H82A H 0.6218 -0.1430 0.7803 0.079 Uiso 1 1 calc R . .
H82B H 0.6563 -0.1443 0.7273 0.079 Uiso 1 1 calc R . .
C823 C 0.7050(11) -0.0998(4) 0.8619(10) 0.063(6) Uani 1 1 d . . .
H82C H 0.6724 -0.1005 0.8815 0.076 Uiso 1 1 calc R . .
C824 C 0.7678(12) -0.0856(4) 0.8859(10) 0.061(6) Uani 1 1 d . . .
H82D H 0.7874 -0.0746 0.9270 0.073 Uiso 1 1 calc R . .
C825 C 0.7998(9) -0.0896(4) 0.8404(8) 0.041(5) Uani 1 1 d . . .
C832 C 0.5757(10) -0.1134(4) 0.6993(12) 0.064(6) Uani 1 1 d . . .
C833 C 0.5366(10) -0.1249(5) 0.6340(10) 0.070(7) Uani 1 1 d . . .
H83B H 0.5487 -0.1424 0.6201 0.084 Uiso 1 1 calc R . .
C834 C 0.4769(13) -0.1085(6) 0.5897(10) 0.095(10) Uani 1 1 d . . .
H83C H 0.4486 -0.1148 0.5439 0.114 Uiso 1 1 calc R . .
C835 C 0.4600(10) -0.0835(5) 0.6132(10) 0.065(6) Uani 1 1 d . . .
H83D H 0.4200 -0.0726 0.5838 0.078 Uiso 1 1 calc R . .
C836 C 0.5030(10) -0.0744(4) 0.6811(10) 0.055(5) Uani 1 1 d . . .
Cl1 Cl 1.0911(3) 0.02702(12) 0.4278(3) 0.0611(14) Uani 1 1 d . . .
Cl2 Cl 0.5831(3) -0.01690(12) 0.9136(3) 0.0616(14) Uani 1 1 d . . .
Cl3 Cl 0.1098(3) 0.01775(12) 0.9513(3) 0.0610(14) Uani 1 1 d . . .
Cl4 Cl 0.9318(4) 0.1409(2) 0.4652(4) 0.128(3) Uani 1 1 d . . .
Cl5 Cl 0.5745(5) 0.16995(18) 0.5663(3) 0.120(3) Uani 1 1 d . . .
Cl6 Cl 0.5000 0.0000 0.5000 0.069(2) Uani 1 2 d S . .
Cl7 Cl 0.7261(4) -0.16715(16) 0.9731(4) 0.104(2) Uani 1 1 d . . .
Cl8 Cl 1.0044(10) -0.2500 1.0433(8) 0.205(7) Uani 1 2 d S . .
Cl9 Cl 1.1522(11) -0.1480(5) 0.9455(10) 0.142(6) Uiso 0.50 1 d P . .
O11 O 1.0677(7) 0.0451(3) 0.3654(7) 0.079(4) Uani 1 1 d . . .
O12 O 1.0665(7) 0.0395(3) 0.4750(7) 0.080(5) Uani 1 1 d . . .
O13 O 1.0615(8) -0.0014(3) 0.4077(8) 0.086(5) Uani 1 1 d . . .
O14 O 1.1686(7) 0.0254(3) 0.4630(7) 0.086(5) Uani 1 1 d . . .
O21 O 0.5416(9) -0.0412(3) 0.9006(8) 0.095(5) Uiso 1 1 d . . .
O22 O 0.5725(12) -0.0014(5) 0.9652(11) 0.156(8) Uiso 1 1 d . . .
O23 O 0.5608(8) 0.0007(3) 0.8533(8) 0.088(5) Uiso 1 1 d . . .
O24 O 0.6507(18) -0.0234(6) 0.9298(15) 0.222(12) Uiso 1 1 d . . .
O31 O 0.0896(11) 0.0006(4) 0.9972(10) 0.133(7) Uiso 1 1 d . . .
O32 O 0.0998(7) 0.0001(3) 0.8934(7) 0.073(4) Uiso 1 1 d . . .
O33 O 0.1854(9) 0.0244(3) 0.9924(8) 0.104(5) Uiso 1 1 d . . .
O34 O 0.0742(10) 0.0436(4) 0.9294(9) 0.110(6) Uiso 1 1 d . . .
O41 O 0.8679(10) 0.1583(4) 0.4575(9) 0.117(6) Uiso 1 1 d . . .
O42 O 0.9114(10) 0.1178(4) 0.4169(10) 0.121(6) Uiso 1 1 d . . .
O43 O 0.9911(16) 0.1528(6) 0.4662(14) 0.196(11) Uiso 1 1 d . . .
O44 O 0.9597(16) 0.1286(6) 0.5370(16) 0.218(12) Uiso 1 1 d . . .
O51 O 0.5400(10) 0.1885(4) 0.5931(9) 0.110(6) Uiso 1 1 d . . .
O52 O 0.5605(12) 0.1769(5) 0.4980(12) 0.154(8) Uiso 1 1 d . . .
O53 O 0.5416(13) 0.1401(5) 0.5691(12) 0.171(9) Uiso 1 1 d . . .
O54 O 0.6431(16) 0.1669(5) 0.6045(14) 0.191(10) Uiso 1 1 d . . .
O61 O 0.4744(15) 0.0207(6) 0.5353(14) 0.074(11) Uiso 0.50(3) 1 d P . 1
O62 O 0.5749(16) 0.0051(6) 0.5238(14) 0.080(11) Uiso 0.50(3) 1 d P . 1
O63 O 0.4836(15) -0.0300(6) 0.4978(14) 0.074(11) Uiso 0.50(3) 1 d P . 2
O64 O 0.5333(17) -0.0118(6) 0.5751(15) 0.088(12) Uiso 0.50(3) 1 d P . 2
O71 O 0.6871(8) -0.1409(3) 0.9798(8) 0.089(5) Uiso 1 1 d . . .
O72 O 0.7922(17) -0.1617(6) 0.9763(15) 0.207(11) Uiso 1 1 d . . .
O73 O 0.6752(17) -0.1884(7) 0.9476(15) 0.220(12) Uiso 1 1 d . . .
O74 O 0.754(2) -0.1803(8) 1.043(2) 0.271(16) Uiso 1 1 d . . .
O81 O 0.9611(19) -0.2772(7) 1.0345(17) 0.020(9) Uiso 0.25 1 d P . .
O82 O 1.068(4) -0.2500 1.100(3) 0.16(2) Uiso 0.50 2 d SP . .
O83 O 1.025(4) -0.2500 0.977(3) 0.16(2) Uiso 0.50 2 d SP . .
O91 O 1.2153(15) -0.1361(5) 0.9794(13) 0.063(7) Uiso 0.50 1 d P . .
O92 O 1.188(3) -0.1747(10) 0.962(2) 0.159(16) Uiso 0.50 1 d P . .
O93 O 1.108(3) -0.1266(11) 0.920(3) 0.181(19) Uiso 0.50 1 d P . .
O94 O 1.134(3) -0.1598(10) 0.995(3) 0.168(17) Uiso 0.50 1 d P . .
O100 O 0.3831(10) -0.2500 0.1619(8) 0.057(5) Uani 1 2 d S . .
O101 O 1.2733(11) 0.0617(4) 0.5380(10) 0.138(7) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N351 Zn1 N611 177.3(6) . . ?
N351 Zn1 N341 76.1(5) . . ?
N611 Zn1 N341 103.9(5) . . ?
N351 Zn1 N151 87.6(5) . . ?
N611 Zn1 N151 95.1(6) . . ?
N341 Zn1 N151 89.0(6) . . ?
N351 Zn1 N141 90.7(5) . . ?
N611 Zn1 N141 90.1(5) . . ?
N341 Zn1 N141 159.5(6) . . ?
N151 Zn1 N141 74.5(6) . . ?
N351 Zn1 N621 101.6(5) . . ?
N611 Zn1 N621 75.6(6) . . ?
N341 Zn1 N621 92.6(5) . . ?
N151 Zn1 N621 170.8(5) . . ?
N141 Zn1 N621 105.6(6) . . ?
N311 Zn2 N721 94.4(6) . . ?
N311 Zn2 N411 176.6(6) . . ?
N721 Zn2 N411 89.0(6) . . ?
N311 Zn2 N321 77.0(5) . . ?
N721 Zn2 N321 103.5(5) . . ?
N411 Zn2 N321 101.6(5) . . ?
N311 Zn2 N711 93.2(5) . . ?
N721 Zn2 N711 77.1(6) . . ?
N411 Zn2 N711 88.1(5) . . ?
N321 Zn2 N711 170.3(5) . . ?
N311 Zn2 N421 99.7(6) . . ?
N721 Zn2 N421 158.8(6) . . ?
N411 Zn2 N421 77.2(6) . . ?
N321 Zn2 N421 95.1(5) . . ?
N711 Zn2 N421 86.3(6) . . ?
N451 Zn3 N441 76.6(6) . . ?
N451 Zn3 N821 103.8(6) . . ?
N441 Zn3 N821 94.5(5) . . ?
N451 Zn3 N811 178.2(6) . . ?
N441 Zn3 N811 102.0(6) . . ?
N821 Zn3 N811 77.3(5) . . ?
N451 Zn3 N251 92.2(6) . . ?
N441 Zn3 N251 168.8(6) . . ?
N821 Zn3 N251 87.9(6) . . ?
N811 Zn3 N251 89.2(6) . . ?
N451 Zn3 N241 90.8(6) . . ?
N441 Zn3 N241 103.2(6) . . ?
N821 Zn3 N241 159.3(5) . . ?
N811 Zn3 N241 88.5(6) . . ?
N251 Zn3 N241 76.8(6) . . ?
N511 Zn4 N211 95.4(6) . . ?
N511 Zn4 N111 94.1(8) . . ?
N211 Zn4 N111 92.5(8) . . ?
N511 Zn4 N221 169.9(6) . . ?
N211 Zn4 N221 76.2(6) . . ?
N111 Zn4 N221 92.0(6) . . ?
N511 Zn4 N521 77.6(7) . . ?
N211 Zn4 N521 92.8(6) . . ?
N111 Zn4 N521 170.5(7) . . ?
N221 Zn4 N521 96.9(6) . . ?
N511 Zn4 N121 90.0(6) . . ?
N211 Zn4 N121 168.9(7) . . ?
N111 Zn4 N121 77.3(7) . . ?
N221 Zn4 N121 99.3(5) . . ?
N521 Zn4 N121 97.8(6) . . ?
C112 N111 C116 122(3) . . ?
C112 N111 Zn4 116.5(17) . . ?
C116 N111 Zn4 121(2) . . ?
N122 N121 C125 106.3(15) . . ?
N122 N121 Zn4 141.9(12) . . ?
C125 N121 Zn4 111.0(14) . . ?
C123 N122 N121 112.4(15) . . ?
C123 N122 C122 125.7(16) . . ?
N121 N122 C122 121.8(15) . . ?
C132 N131 C136 116.5(16) . . ?
N142 N141 C145 106.4(16) . . ?
N142 N141 Zn1 139.2(13) . . ?
C145 N141 Zn1 113.5(13) . . ?
N141 N142 C147 111.8(16) . . ?
N141 N142 C142 119.9(16) . . ?
C147 N142 C142 127.8(17) . . ?
C152 N151 C156 118.3(18) . . ?
C152 N151 Zn1 116.8(13) . . ?
C156 N151 Zn1 124.2(13) . . ?
C212 N211 C216 116.6(17) . . ?
C212 N211 Zn4 118.9(12) . . ?
C216 N211 Zn4 124.5(14) . . ?
N222 N221 C225 102.7(14) . . ?
N222 N221 Zn4 141.3(11) . . ?
C225 N221 Zn4 114.9(11) . . ?
C223 N222 N221 110.3(13) . . ?
C223 N222 C222 128.3(15) . . ?
N221 N222 C222 121.1(14) . . ?
C236 N231 C232 122.3(17) . . ?
C245 N241 N242 106.1(17) . . ?
C245 N241 Zn3 110.7(13) . . ?
N242 N241 Zn3 138.3(13) . . ?
N241 N242 C243 112.5(19) . . ?
N241 N242 C242 120.2(16) . . ?
C243 N242 C242 125.6(19) . . ?
C256 N251 C252 119.3(19) . . ?
C256 N251 Zn3 125.9(15) . . ?
C252 N251 Zn3 114.7(15) . . ?
C316 N311 C312 117.4(16) . . ?
C316 N311 Zn2 125.3(13) . . ?
C312 N311 Zn2 117.2(11) . . ?
C325 N321 N322 106.1(14) . . ?
C325 N321 Zn2 110.1(11) . . ?
N322 N321 Zn2 142.9(11) . . ?
C323 N322 N321 114.4(15) . . ?
C323 N322 C322 125.1(15) . . ?
N321 N322 C322 120.5(14) . . ?
C336 N331 C332 119.4(15) . . ?
C345 N341 N342 101.9(14) . . ?
C345 N341 Zn1 114.3(12) . . ?
N342 N341 Zn1 141.8(11) . . ?
C343 N342 N341 115.4(16) . . ?
C343 N342 C342 125.0(16) . . ?
N341 N342 C342 119.6(14) . . ?
C356 N351 C352 116.9(16) . . ?
C356 N351 Zn1 126.0(13) . . ?
C352 N351 Zn1 115.2(11) . . ?
C412 N411 C416 119.4(18) . . ?
C412 N411 Zn2 113.9(12) . . ?
C416 N411 Zn2 125.4(14) . . ?
N422 N421 C425 106.9(15) . . ?
N422 N421 Zn2 143.4(11) . . ?
C425 N421 Zn2 108.2(13) . . ?
N421 N422 C423 108.4(17) . . ?
N421 N422 C422 119.1(15) . . ?
C423 N422 C422 132.2(18) . . ?
C432 N431 C436 114.8(17) . . ?
N442 N441 C445 102.3(14) . . ?
N442 N441 Zn3 140.3(11) . . ?
C445 N441 Zn3 114.4(12) . . ?
N441 N442 C443 111.3(16) . . ?
N441 N442 C442 121.7(15) . . ?
C443 N442 C442 126.6(19) . . ?
C456 N451 C452 116.1(18) . . ?
C456 N451 Zn3 128.4(14) . . ?
C452 N451 Zn3 115.5(13) . . ?
C516 N511 C512 114(2) . . ?
C516 N511 Zn4 126.1(18) . . ?
C512 N511 Zn4 118.8(16) . . ?
N522 N521 C525 106.7(18) . . ?
N522 N521 Zn4 141.9(13) . . ?
C525 N521 Zn4 111.1(16) . . ?
N521 N522 C523 110.5(19) . . ?
N521 N522 C742 121.6(17) . 3_656 ?
C523 N522 C742 128(2) . 3_656 ?
C612 N611 C616 118.7(16) . . ?
C612 N611 Zn1 117.3(13) . . ?
C616 N611 Zn1 123.8(12) . . ?
C625 N621 N622 103.9(14) . . ?
C625 N621 Zn1 111.3(12) . . ?
N622 N621 Zn1 141.8(12) . . ?
C623 N622 N621 112.7(16) . . ?
C623 N622 C622 127.9(16) . . ?
N621 N622 C622 119.4(14) . . ?
C716 N711 C712 116.9(17) . . ?
C716 N711 Zn2 128.0(14) . . ?
C712 N711 Zn2 114.8(13) . . ?
C725 N721 N722 102.6(15) . . ?
C725 N721 Zn2 114.0(13) . . ?
N722 N721 Zn2 139.2(12) . . ?
C723 N722 N721 113.2(18) . . ?
C723 N722 C722 130(2) . . ?
N721 N722 C722 116.9(18) . . ?
C736 N731 C732 119.6(19) . . ?
C812 N811 C816 115.8(16) . . ?
C812 N811 Zn3 114.6(12) . . ?
C816 N811 Zn3 128.3(12) . . ?
C825 N821 N822 105.7(14) . . ?
C825 N821 Zn3 112.1(12) . . ?
N822 N821 Zn3 140.5(11) . . ?
N821 N822 C823 110.7(16) . . ?
N821 N822 C822 122.7(14) . . ?
C823 N822 C822 126.3(16) . . ?
C832 N831 C836 116.5(16) . . ?
N111 C112 C113 128(3) . . ?
N111 C112 C125 117(2) . . ?
C113 C112 C125 115(2) . . ?
C114 C113 C112 108(4) . . ?
C113 C114 C115 131(5) . . ?
C116 C115 C114 112(5) . . ?
N111 C116 C115 118(4) . . ?
N122 C122 C132 114.7(15) . . ?
N122 C123 C124 110.5(18) . . ?
C123 C124 C125 102.9(19) . . ?
N121 C125 C124 107.9(19) . . ?
N121 C125 C112 118(2) . . ?
C124 C125 C112 134(2) . . ?
N131 C132 C133 122.7(17) . . ?
N131 C132 C122 113.8(16) . . ?
C133 C132 C122 123.3(16) . . ?
C134 C133 C132 119.2(19) . . ?
C133 C134 C135 118.1(19) . . ?
C136 C135 C134 121(2) . . ?
C135 C136 N131 122.8(19) . . ?
C135 C136 C142 126(2) . . ?
N131 C136 C142 110.8(18) . . ?
N142 C142 C136 112.5(18) . . ?
C147 C144 C145 108(2) . . ?
N141 C145 C152 118.7(17) . . ?
N141 C145 C144 106.8(19) . . ?
C152 C145 C144 134(2) . . ?
C144 C147 N142 106.6(18) . . ?
N151 C152 C153 122(2) . . ?
N151 C152 C145 114.9(17) . . ?
C153 C152 C145 123(2) . . ?
C154 C153 C152 122(3) . . ?
C153 C154 C155 120(3) . . ?
C154 C155 C156 115(2) . . ?
N151 C156 C155 123(2) . . ?
N211 C212 C213 126.0(19) . . ?
N211 C212 C225 115.8(17) . . ?
C213 C212 C225 117.6(19) . . ?
C212 C213 C214 119(2) . . ?
C213 C214 C215 117(2) . . ?
C216 C215 C214 118(2) . . ?
N211 C216 C215 123(2) . . ?
N222 C222 C232 117.1(15) . . ?
C224 C223 N222 109.9(16) . . ?
C223 C224 C225 106.4(17) . . ?
C224 C225 N221 110.6(16) . . ?
C224 C225 C212 135.8(18) . . ?
N221 C225 C212 113.5(16) . . ?
N231 C232 C233 121.7(17) . . ?
N231 C232 C222 115.7(16) . . ?
C233 C232 C222 122.4(16) . . ?
C234 C233 C232 118(2) . . ?
C233 C234 C235 117(2) . . ?
C236 C235 C234 121(2) . . ?
N231 C236 C235 119.8(19) . . ?
N231 C236 C242 120.7(19) . . ?
C235 C236 C242 120(2) . . ?
N242 C242 C236 114.7(17) . . ?
N242 C243 C244 104(2) . . ?
C245 C244 C243 107(2) . . ?
N241 C245 C244 110(2) . . ?
N241 C245 C252 120(2) . . ?
C244 C245 C252 130(2) . . ?
N251 C252 C253 125(3) . . ?
N251 C252 C245 115(2) . . ?
C253 C252 C245 120(3) . . ?
C252 C253 C254 113(3) . . ?
C255 C254 C253 123(3) . . ?
C256 C255 C254 120(3) . . ?
C255 C256 N251 120(2) . . ?
C313 C312 N311 123.3(16) . . ?
C313 C312 C325 124.5(17) . . ?
N311 C312 C325 112.3(15) . . ?
C312 C313 C314 115.3(19) . . ?
C315 C314 C313 123(2) . . ?
C314 C315 C316 118.0(18) . . ?
C315 C316 N311 123.1(19) . . ?
N322 C322 C332 112.7(15) . . ?
N322 C323 C324 105.5(16) . . ?
C323 C324 C325 104.5(16) . . ?
N321 C325 C312 122.9(15) . . ?
N321 C325 C324 109.1(15) . . ?
C312 C325 C324 127.2(16) . . ?
N331 C332 C333 118.7(17) . . ?
N331 C332 C322 114.3(16) . . ?
C333 C332 C322 126.9(17) . . ?
C334 C333 C332 121.8(19) . . ?
C333 C334 C335 118(2) . . ?
C334 C335 C336 121(2) . . ?
N331 C336 C335 121.2(17) . . ?
N331 C336 C342 118.7(17) . . ?
C335 C336 C342 119.9(19) . . ?
N342 C342 C336 113.6(16) . . ?
N342 C343 C344 105.4(18) . . ?
C343 C344 C345 104(2) . . ?
N341 C345 C344 113.1(17) . . ?
N341 C345 C352 114.7(18) . . ?
C344 C345 C352 131.9(19) . . ?
N351 C352 C353 125.4(17) . . ?
N351 C352 C345 115.4(16) . . ?
C353 C352 C345 119.0(18) . . ?
C352 C353 C354 114(2) . . ?
C354 C355 C356 115.1(19) . . ?
C355 C354 C353 123(2) . . ?
N351 C356 C355 124.8(19) . . ?
N411 C412 C413 117(2) . . ?
N411 C412 C425 117.7(19) . . ?
C413 C412 C425 125(2) . . ?
C414 C413 C412 122(3) . . ?
C415 C414 C413 116(3) . . ?
C414 C415 C416 123(3) . . ?
C415 C416 N411 121(2) . . ?
N422 C422 C432 114.9(15) . . ?
C424 C423 N422 110(2) . . ?
C423 C424 C425 108(2) . . ?
C424 C425 N421 106.6(19) . . ?
C424 C425 C412 133(2) . . ?
N421 C425 C412 120.6(18) . . ?
N431 C432 C433 125(2) . . ?
N431 C432 C422 114.1(19) . . ?
C433 C432 C422 121.3(19) . . ?
C434 C433 C432 117(2) . . ?
C433 C434 C435 121(2) . . ?
C436 C435 C434 117(2) . . ?
C435 C436 N431 124.9(17) . . ?
C435 C436 C442 121.9(18) . . ?
N431 C436 C442 113.2(16) . . ?
N442 C442 C436 114.2(15) . . ?
C444 C443 N442 107(2) . . ?
C443 C444 C445 106(2) . . ?
N441 C445 C444 113.0(18) . . ?
N441 C445 C452 115.9(16) . . ?
C444 C445 C452 131(2) . . ?
N451 C452 C453 123(2) . . ?
N451 C452 C445 116.2(17) . . ?
C453 C452 C445 121(2) . . ?
C454 C453 C452 121(2) . . ?
C453 C454 C455 114(3) . . ?
C454 C455 C456 121(3) . . ?
N451 C456 C455 125(2) . . ?
N511 C512 C513 125(3) . . ?
N511 C512 C525 112(2) . . ?
C513 C512 C525 122(3) . . ?
C512 C513 C514 119(3) . . ?
C515 C514 C513 119(3) . . ?
C514 C515 C516 114(4) . . ?
N511 C516 C515 128(3) . . ?
C524 C523 N522 105(2) . . ?
C523 C524 C525 109(3) . . ?
N521 C525 C524 109(3) . . ?
N521 C525 C512 119(2) . . ?
C524 C525 C512 131(3) . . ?
N611 C612 C613 123.8(18) . . ?
N611 C612 C625 114.8(16) . . ?
C613 C612 C625 121.4(17) . . ?
C614 C613 C612 116(2) . . ?
C613 C614 C615 122.8(19) . . ?
C616 C615 C614 114(2) . . ?
C615 C616 N611 123.7(19) . . ?
C836 C622 N622 114.4(16) 3_656 . ?
N622 C623 C624 107.7(18) . . ?
C625 C624 C623 102.2(18) . . ?
N621 C625 C624 113.3(17) . . ?
N621 C625 C612 118.4(16) . . ?
C624 C625 C612 128.0(19) . . ?
N711 C712 C713 129(2) . . ?
N711 C712 C725 115.2(16) . . ?
C713 C712 C725 116(2) . . ?
C712 C713 C714 111(2) . . ?
C715 C714 C713 121(3) . . ?
C714 C715 C716 122(2) . . ?
N711 C716 C715 120(2) . . ?
N722 C722 C732 114.5(17) . . ?
N722 C723 C724 107(2) . . ?
C723 C724 C725 107(2) . . ?
N721 C725 C724 110(2) . . ?
N721 C725 C712 115.1(18) . . ?
C724 C725 C712 135(2) . . ?
N731 C732 C733 123(2) . . ?
N731 C732 C722 117.2(18) . . ?
C733 C732 C722 120(2) . . ?
C734 C733 C732 117(2) . . ?
C735 C734 C733 118(2) . . ?
C734 C735 C736 123(3) . . ?
N731 C736 C735 120(2) . . ?
N731 C736 C742 115(2) . . ?
C735 C736 C742 125(2) . . ?
N522 C742 C736 114.5(19) 3_656 . ?
N811 C812 C813 125.9(18) . . ?
N811 C812 C825 113.7(17) . . ?
C813 C812 C825 120.5(18) . . ?
C814 C813 C812 115.1(19) . . ?
C813 C814 C815 121(2) . . ?
C816 C815 C814 118(2) . . ?
C815 C816 N811 123.9(19) . . ?
N822 C822 C832 113.2(16) . . ?
C824 C823 N822 104.4(18) . . ?
C823 C824 C825 110(2) . . ?
N821 C825 C824 109.0(17) . . ?
N821 C825 C812 119.4(16) . . ?
C824 C825 C812 131.5(18) . . ?
N831 C832 C833 126.8(19) . . ?
N831 C832 C822 114.9(19) . . ?
C833 C832 C822 117.9(19) . . ?
C832 C833 C834 115(2) . . ?
C835 C834 C833 120(2) . . ?
C834 C835 C836 119(2) . . ?
N831 C836 C835 122.1(19) . . ?
N831 C836 C622 113.8(16) . 3_656 ?
C835 C836 C622 124.2(19) . 3_656 ?
O12 Cl1 O13 110.1(10) . . ?
O12 Cl1 O14 108.1(9) . . ?
O13 Cl1 O14 109.6(9) . . ?
O12 Cl1 O11 109.1(9) . . ?
O13 Cl1 O11 109.2(9) . . ?
O14 Cl1 O11 110.7(9) . . ?
O24 Cl2 O21 111.2(16) . . ?
O24 Cl2 O22 115.0(17) . . ?
O21 Cl2 O22 106.3(12) . . ?
O24 Cl2 O23 104.8(16) . . ?
O21 Cl2 O23 111.5(10) . . ?
O22 Cl2 O23 108.1(12) . . ?
O34 Cl3 O32 111.0(10) . . ?
O34 Cl3 O31 115.8(12) . . ?
O32 Cl3 O31 106.8(10) . . ?
O34 Cl3 O33 107.1(10) . . ?
O32 Cl3 O33 110.7(10) . . ?
O31 Cl3 O33 105.2(11) . . ?
O43 Cl4 O42 107.7(16) . . ?
O43 Cl4 O44 101.6(17) . . ?
O42 Cl4 O44 108.0(16) . . ?
O43 Cl4 O41 122.7(17) . . ?
O42 Cl4 O41 111.3(11) . . ?
O44 Cl4 O41 104.3(15) . . ?
O54 Cl5 O51 115.4(16) . . ?
O54 Cl5 O52 110.5(18) . . ?
O51 Cl5 O52 112.1(13) . . ?
O54 Cl5 O53 104.8(16) . . ?
O51 Cl5 O53 103.0(14) . . ?
O52 Cl5 O53 110.5(14) . . ?
O62 Cl6 O62 179.998(5) . 3_656 ?
O62 Cl6 O63 112.3(15) . . ?
O62 Cl6 O63 67.7(15) 3_656 . ?
O62 Cl6 O63 67.7(15) . 3_656 ?
O62 Cl6 O63 112.3(15) 3_656 3_656 ?
O63 Cl6 O63 179.997(6) . 3_656 ?
O62 Cl6 O61 73.0(16) . 3_656 ?
O62 Cl6 O61 107.0(16) 3_656 3_656 ?
O63 Cl6 O61 58.3(14) . 3_656 ?
O63 Cl6 O61 121.7(14) 3_656 3_656 ?
O62 Cl6 O61 107.0(16) . . ?
O62 Cl6 O61 73.0(16) 3_656 . ?
O63 Cl6 O61 121.7(14) . . ?
O63 Cl6 O61 58.3(14) 3_656 . ?
O61 Cl6 O61 179.997(12) 3_656 . ?
O62 Cl6 O64 103.5(16) . 3_656 ?
O62 Cl6 O64 76.5(16) 3_656 3_656 ?
O63 Cl6 O64 108.7(15) . 3_656 ?
O63 Cl6 O64 71.3(15) 3_656 3_656 ?
O61 Cl6 O64 78.4(16) 3_656 3_656 ?
O61 Cl6 O64 101.6(16) . 3_656 ?
O62 Cl6 O64 76.5(16) . . ?
O62 Cl6 O64 103.5(16) 3_656 . ?
O63 Cl6 O64 71.3(15) . . ?
O63 Cl6 O64 108.7(15) 3_656 . ?
O61 Cl6 O64 101.6(16) 3_656 . ?
O61 Cl6 O64 78.4(16) . . ?
O64 Cl6 O64 180(2) 3_656 . ?
O72 Cl7 O73 137(2) . . ?
O72 Cl7 O74 94.7(19) . . ?
O73 Cl7 O74 89.7(19) . . ?
O72 Cl7 O71 114.4(15) . . ?
O73 Cl7 O71 105.8(16) . . ?
O74 Cl7 O71 103.6(17) . . ?
O82 Cl8 O81 114(2) . 4 ?
O82 Cl8 O81 114(2) . . ?
O81 Cl8 O81 113(3) 4 . ?
O82 Cl8 O83 105(4) . . ?
O81 Cl8 O83 105(2) 4 . ?
O81 Cl8 O83 105(2) . . ?
O93 Cl9 O91 105(3) . . ?
O93 Cl9 O94 103(4) . . ?
O91 Cl9 O94 107(3) . . ?
O93 Cl9 O92 168(4) . . ?
O91 Cl9 O92 87(3) . . ?
O94 Cl9 O92 76(3) . . ?
Cl6 O61 O62 52.6(14) . 3_656 ?
Cl6 O62 O61 54.4(15) . 3_656 ?
Cl6 O63 O64 57.2(15) . . ?
Cl6 O64 O63 51.5(14) . . ?
Cl9 O92 O94 51(2) . . ?
Cl9 O94 O92 53(2) . . ?
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
Zn1 N351 2.126(14) . ?
Zn1 N611 2.127(15) . ?
Zn1 N341 2.145(14) . ?
Zn1 N151 2.183(17) . ?
Zn1 N141 2.188(16) . ?
Zn1 N621 2.196(15) . ?
Zn2 N311 2.123(14) . ?
Zn2 N721 2.133(15) . ?
Zn2 N411 2.174(15) . ?
Zn2 N321 2.181(14) . ?
Zn2 N711 2.184(14) . ?
Zn2 N421 2.217(17) . ?
Zn3 N451 2.126(17) . ?
Zn3 N441 2.130(15) . ?
Zn3 N821 2.150(15) . ?
Zn3 N811 2.161(14) . ?
Zn3 N251 2.166(16) . ?
Zn3 N241 2.216(18) . ?
Zn4 N511 2.100(17) . ?
Zn4 N211 2.126(15) . ?
Zn4 N111 2.128(19) . ?
Zn4 N221 2.136(15) . ?
Zn4 N521 2.191(17) . ?
Zn4 N121 2.199(15) . ?
N111 C112 1.29(3) . ?
N111 C116 1.32(3) . ?
N121 N122 1.345(19) . ?
N121 C125 1.35(2) . ?
N122 C123 1.32(2) . ?
N122 C122 1.42(2) . ?
N131 C132 1.34(2) . ?
N131 C136 1.40(2) . ?
N141 N142 1.343(19) . ?
N141 C145 1.35(2) . ?
N142 C147 1.37(2) . ?
N142 C142 1.42(2) . ?
N151 C152 1.32(2) . ?
N151 C156 1.33(2) . ?
N211 C212 1.29(2) . ?
N211 C216 1.38(2) . ?
N221 N222 1.377(18) . ?
N221 C225 1.41(2) . ?
N222 C223 1.35(2) . ?
N222 C222 1.387(19) . ?
N231 C236 1.30(2) . ?
N231 C232 1.33(2) . ?
N241 C245 1.33(2) . ?
N241 N242 1.33(2) . ?
N242 C243 1.34(2) . ?
N242 C242 1.43(2) . ?
N251 C256 1.37(3) . ?
N251 C252 1.37(3) . ?
N311 C316 1.34(2) . ?
N311 C312 1.35(2) . ?
N321 C325 1.330(19) . ?
N321 N322 1.363(17) . ?
N322 C323 1.36(2) . ?
N322 C322 1.45(2) . ?
N331 C336 1.31(2) . ?
N331 C332 1.38(2) . ?
N341 C345 1.36(2) . ?
N341 N342 1.375(18) . ?
N342 C343 1.34(2) . ?
N342 C342 1.48(2) . ?
N351 C356 1.32(2) . ?
N351 C352 1.33(2) . ?
N411 C412 1.33(2) . ?
N411 C416 1.35(2) . ?
N421 N422 1.321(19) . ?
N421 C425 1.41(2) . ?
N422 C423 1.39(2) . ?
N422 C422 1.47(2) . ?
N431 C432 1.35(2) . ?
N431 C436 1.35(2) . ?
N441 N442 1.35(2) . ?
N441 C445 1.37(2) . ?
N442 C443 1.41(2) . ?
N442 C442 1.46(2) . ?
N451 C456 1.28(2) . ?
N451 C452 1.35(2) . ?
N511 C516 1.31(3) . ?
N511 C512 1.35(2) . ?
N521 N522 1.35(2) . ?
N521 C525 1.37(3) . ?
N522 C523 1.41(2) . ?
N522 C742 1.45(3) 3_656 ?
N611 C612 1.30(2) . ?
N611 C616 1.38(2) . ?
N621 C625 1.32(2) . ?
N621 N622 1.349(19) . ?
N622 C623 1.29(2) . ?
N622 C622 1.52(2) . ?
N711 C716 1.32(2) . ?
N711 C712 1.34(2) . ?
N721 C725 1.38(2) . ?
N721 N722 1.40(2) . ?
N722 C723 1.32(3) . ?
N722 C722 1.42(2) . ?
N731 C736 1.33(2) . ?
N731 C732 1.33(2) . ?
N811 C812 1.34(2) . ?
N811 C816 1.36(2) . ?
N821 C825 1.339(19) . ?
N821 N822 1.37(2) . ?
N822 C823 1.41(2) . ?
N822 C822 1.46(2) . ?
N831 C832 1.32(2) . ?
N831 C836 1.34(2) . ?
C112 C113 1.50(3) . ?
C112 C125 1.49(3) . ?
C113 C114 1.25(6) . ?
C114 C115 1.50(7) . ?
C115 C116 1.50(5) . ?
C122 C132 1.52(2) . ?
C123 C124 1.35(3) . ?
C124 C125 1.50(3) . ?
C132 C133 1.42(2) . ?
C133 C134 1.36(2) . ?
C134 C135 1.41(3) . ?
C135 C136 1.32(3) . ?
C136 C142 1.52(3) . ?
C144 C147 1.31(3) . ?
C144 C145 1.44(3) . ?
C145 C152 1.44(3) . ?
C152 C153 1.36(3) . ?
C153 C154 1.34(3) . ?
C154 C155 1.39(4) . ?
C155 C156 1.45(3) . ?
C212 C213 1.36(3) . ?
C212 C225 1.50(3) . ?
C213 C214 1.41(3) . ?
C214 C215 1.42(3) . ?
C215 C216 1.39(3) . ?
C222 C232 1.48(2) . ?
C223 C224 1.33(2) . ?
C224 C225 1.36(2) . ?
C232 C233 1.39(2) . ?
C233 C234 1.34(3) . ?
C234 C235 1.47(3) . ?
C235 C236 1.31(3) . ?
C236 C242 1.51(3) . ?
C243 C244 1.40(4) . ?
C244 C245 1.35(3) . ?
C245 C252 1.47(3) . ?
C252 C253 1.39(3) . ?
C253 C254 1.42(5) . ?
C254 C255 1.39(5) . ?
C255 C256 1.36(3) . ?
C312 C313 1.35(2) . ?
C312 C325 1.45(2) . ?
C313 C314 1.40(2) . ?
C314 C315 1.32(3) . ?
C315 C316 1.33(3) . ?
C322 C332 1.51(3) . ?
C323 C324 1.41(2) . ?
C324 C325 1.49(2) . ?
C332 C333 1.40(2) . ?
C333 C334 1.33(3) . ?
C334 C335 1.36(3) . ?
C335 C336 1.38(3) . ?
C336 C342 1.48(2) . ?
C343 C344 1.42(3) . ?
C344 C345 1.42(3) . ?
C345 C352 1.49(3) . ?
C352 C353 1.41(3) . ?
C353 C354 1.42(3) . ?
C355 C354 1.35(3) . ?
C355 C356 1.45(3) . ?
C412 C413 1.40(3) . ?
C412 C425 1.41(3) . ?
C413 C414 1.37(3) . ?
C414 C415 1.30(3) . ?
C415 C416 1.32(3) . ?
C422 C432 1.53(3) . ?
C423 C424 1.29(3) . ?
C424 C425 1.39(3) . ?
C432 C433 1.38(3) . ?
C433 C434 1.34(3) . ?
C434 C435 1.39(2) . ?
C435 C436 1.35(2) . ?
C436 C442 1.53(2) . ?
C443 C444 1.31(3) . ?
C444 C445 1.37(3) . ?
C445 C452 1.43(3) . ?
C452 C453 1.42(3) . ?
C453 C454 1.38(3) . ?
C454 C455 1.40(3) . ?
C455 C456 1.41(3) . ?
C512 C513 1.39(3) . ?
C512 C525 1.50(3) . ?
C513 C514 1.42(4) . ?
C514 C515 1.41(5) . ?
C515 C516 1.47(4) . ?
C523 C524 1.37(3) . ?
C524 C525 1.38(3) . ?
C612 C613 1.37(2) . ?
C612 C625 1.46(2) . ?
C613 C614 1.36(3) . ?
C614 C615 1.44(3) . ?
C615 C616 1.35(2) . ?
C622 C836 1.50(3) 3_656 ?
C623 C624 1.41(3) . ?
C624 C625 1.37(3) . ?
C712 C713 1.37(3) . ?
C712 C725 1.53(3) . ?
C713 C714 1.43(3) . ?
C714 C715 1.33(3) . ?
C715 C716 1.38(3) . ?
C722 C732 1.50(3) . ?
C723 C724 1.36(3) . ?
C724 C725 1.40(3) . ?
C732 C733 1.41(3) . ?
C733 C734 1.41(3) . ?
C734 C735 1.34(3) . ?
C735 C736 1.38(3) . ?
C736 C742 1.46(3) . ?
C742 N522 1.45(3) 3_656 ?
C812 C813 1.38(2) . ?
C812 C825 1.50(3) . ?
C813 C814 1.33(3) . ?
C814 C815 1.44(3) . ?
C815 C816 1.30(2) . ?
C822 C832 1.54(3) . ?
C823 C824 1.33(3) . ?
C824 C825 1.39(2) . ?
C832 C833 1.36(3) . ?
C833 C834 1.39(3) . ?
C834 C835 1.36(3) . ?
C835 C836 1.38(3) . ?
C836 C622 1.50(3) 3_656 ?
Cl1 O12 1.419(13) . ?
Cl1 O13 1.430(15) . ?
Cl1 O14 1.435(14) . ?
Cl1 O11 1.450(14) . ?
Cl2 O24 1.31(3) . ?
Cl2 O21 1.362(16) . ?
Cl2 O22 1.40(2) . ?
Cl2 O23 1.408(15) . ?
Cl3 O34 1.372(18) . ?
Cl3 O32 1.407(14) . ?
Cl3 O31 1.44(2) . ?
Cl3 O33 1.441(18) . ?
Cl4 O43 1.33(3) . ?
Cl4 O42 1.409(19) . ?
Cl4 O44 1.48(3) . ?
Cl4 O41 1.483(19) . ?
Cl5 O54 1.29(3) . ?
Cl5 O51 1.379(19) . ?
Cl5 O52 1.38(2) . ?
Cl5 O53 1.55(2) . ?
Cl6 O62 1.41(3) . ?
Cl6 O62 1.41(3) 3_656 ?
Cl6 O63 1.42(3) . ?
Cl6 O63 1.42(3) 3_656 ?
Cl6 O61 1.45(3) 3_656 ?
Cl6 O61 1.45(3) . ?
Cl6 O64 1.53(3) 3_656 ?
Cl6 O64 1.53(3) . ?
Cl7 O72 1.35(3) . ?
Cl7 O73 1.36(3) . ?
Cl7 O74 1.46(4) . ?
Cl7 O71 1.490(16) . ?
Cl8 O82 1.33(7) . ?
Cl8 O81 1.50(4) 4 ?
Cl8 O81 1.50(4) . ?
Cl8 O83 1.63(7) . ?
Cl9 O93 1.29(5) . ?
Cl9 O91 1.30(3) . ?
Cl9 O94 1.36(5) . ?
Cl9 O92 1.40(5) . ?
O61 O62 1.70(4) 3_656 ?
O62 O61 1.70(4) 3_656 ?
O63 O64 1.72(4) . ?
O92 O94 1.70(7) . ?
