#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318133.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_4318133
loop_
_publ_author_name
'Ming Li'
'Didier Bonnet'
'Eckhard Bill'
'Frank Neese'
'Thomas Weyhermüller'
'Nicole Blum'
'Dieter Sellmann'
'Karl Wieghardt'
_publ_section_title
;
 Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)]
 (L=1-Alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-
 1,4,7-triazacyclononane, X = Cl, CH3O, CN, NO). The S=1/2 ←
 → S=3/2 Spin Equilibrium of [FeLPr(NO)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3444
_journal_page_last               3456
_journal_paper_doi               10.1021/ic011243a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     '[C31 H47 N3 S2 Zn], 1.5 CH2Cl2'
_chemical_formula_sum            'C32.5 H50 Cl3 N3 S2 Zn'
_chemical_formula_weight         718.60
_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
_cell_angle_alpha                93.15(2)
_cell_angle_beta                 94.11(2)
_cell_angle_gamma                106.29(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6423(6)
_cell_length_b                   13.4672(10)
_cell_length_c                   18.6234(14)
_cell_measurement_reflns_used    19815
_cell_measurement_temperature    100(2)
_cell_volume                     1829.4(3)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD, rotating Mo-anode'
_diffrn_measurement_method       'ω at 1 deg./frame and 30 sec.'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19815
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         11563
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0746P)²+3.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1765
_refine_ls_wR_factor_obs         0.1595
_reflns_number_observed          8933
_reflns_number_total             11611
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011243a_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+3.7121P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+3.7121P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1829.4(2)
_cod_original_formula_sum        'C32.50 H50 Cl3 N3 S2 Zn'
_cod_database_code               4318133
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.94104(4) 0.81230(2) 0.59249(2) 0.01856(9) Uani 1 d . .
S1 S 0.74407(9) 0.81989(6) 0.49255(4) 0.02212(14) Uani 1 d . .
S2 S 0.69894(10) 0.81120(8) 0.66789(4) 0.0323(2) Uani 1 d . .
N1 N 1.1847(3) 0.8361(2) 0.52621(13) 0.0199(4) Uani 1 d . .
N2 N 1.0417(3) 0.6859(2) 0.62724(13) 0.0197(4) Uani 1 d . .
N3 N 1.1515(3) 0.9054(2) 0.67217(13) 0.0215(4) Uani 1 d . .
C1 C 1.2047(4) 0.7308(2) 0.5150(2) 0.0223(5) Uani 1 d . .
H1A H 1.3229(4) 0.7351(2) 0.4950(2) 0.027 Uiso 1 calc R .
H1B H 1.1055(4) 0.6890(2) 0.4794(2) 0.027 Uiso 1 calc R .
C2 C 1.1976(4) 0.6764(2) 0.5855(2) 0.0224(5) Uani 1 d . .
H2A H 1.1856(4) 0.6020(2) 0.5741(2) 0.027 Uiso 1 calc R .
H2B H 1.3141(4) 0.7069(2) 0.6160(2) 0.027 Uiso 1 calc R .
C3 C 1.1071(4) 0.7227(2) 0.70393(15) 0.0218(5) Uani 1 d . .
H3A H 1.1743(4) 0.6762(2) 0.72446(15) 0.026 Uiso 1 calc R .
H3B H 1.0000(4) 0.7185(2) 0.73179(15) 0.026 Uiso 1 calc R .
C4 C 1.2318(4) 0.8337(2) 0.7123(2) 0.0225(5) Uani 1 d . .
H4A H 1.2541(4) 0.8582(2) 0.7642(2) 0.027 Uiso 1 calc R .
H4B H 1.3511(4) 0.8350(2) 0.6943(2) 0.027 Uiso 1 calc R .
C5 C 1.2848(4) 0.9722(2) 0.6283(2) 0.0265(6) Uani 1 d . .
H5A H 1.3934(4) 1.0129(2) 0.6602(2) 0.032 Uiso 1 calc R .
H5B H 1.2284(4) 1.0216(2) 0.6051(2) 0.032 Uiso 1 calc R .
C6 C 1.3445(4) 0.9081(2) 0.5707(2) 0.0245(6) Uani 1 d . .
H6A H 1.4218(4) 0.9550(2) 0.5389(2) 0.029 Uiso 1 calc R .
H6B H 1.4192(4) 0.8674(2) 0.5939(2) 0.029 Uiso 1 calc R .
C7 C 1.1604(4) 0.8821(2) 0.4563(2) 0.0233(5) Uani 1 d . .
H7A H 1.2789(4) 0.9003(2) 0.4347(2) 0.028 Uiso 1 calc R .
H7B H 1.1276(4) 0.9473(2) 0.4663(2) 0.028 Uiso 1 calc R .
C8 C 1.0168(4) 0.8126(2) 0.40210(15) 0.0220(5) Uani 1 d . .
C9 C 0.8299(4) 0.7800(2) 0.41377(15) 0.0215(5) Uani 1 d . .
C10 C 0.7065(4) 0.7159(2) 0.3595(2) 0.0234(5) Uani 1 d . .
H10 H 0.5806(4) 0.6934(2) 0.3676(2) 0.028 Uiso 1 calc R .
C11 C 0.7601(4) 0.6834(2) 0.2941(2) 0.0240(5) Uani 1 d . .
C12 C 0.9459(4) 0.7180(2) 0.28332(15) 0.0245(5) Uani 1 d . .
H12 H 0.9871(4) 0.6986(2) 0.23921(15) 0.029 Uiso 1 calc R .
C13 C 1.0704(4) 0.7805(2) 0.3367(2) 0.0237(5) Uani 1 d . .
H13 H 1.1963(4) 0.8021(2) 0.3284(2) 0.028 Uiso 1 calc R .
C14 C 0.6181(5) 0.6105(3) 0.2382(2) 0.0312(7) Uani 1 d . .
C15 C 0.6998(7) 0.5876(4) 0.1684(2) 0.0556(12) Uani 1 d . .
H15A H 0.8005(7) 0.5577(4) 0.1799(2) 0.083 Uiso 1 calc R .
H15B H 0.7460(7) 0.6522(4) 0.1451(2) 0.083 Uiso 1 calc R .
H15C H 0.6049(7) 0.5383(4) 0.1356(2) 0.083 Uiso 1 calc R .
C16 C 0.4610(7) 0.6572(4) 0.2192(3) 0.0565(12) Uani 1 d . .
H16A H 0.3713(7) 0.6099(4) 0.1835(3) 0.085 Uiso 1 calc R .
H16B H 0.5094(7) 0.7241(4) 0.1991(3) 0.085 Uiso 1 calc R .
H16C H 0.4018(7) 0.6673(4) 0.2629(3) 0.085 Uiso 1 calc R .
C17 C 0.5396(6) 0.5049(3) 0.2708(2) 0.0442(9) Uani 1 d . .
H17A H 0.6392(6) 0.4745(3) 0.2831(2) 0.066 Uiso 1 calc R .
H17B H 0.4491(6) 0.4576(3) 0.2354(2) 0.066 Uiso 1 calc R .
H17C H 0.4810(6) 0.5161(3) 0.3144(2) 0.066 Uiso 1 calc R .
C27 C 1.0802(5) 0.9732(2) 0.7215(2) 0.0282(6) Uani 1 d . .
H27A H 1.0060(5) 1.0083(2) 0.6920(2) 0.034 Uiso 1 calc R .
H27B H 1.1854(5) 1.0276(2) 0.7466(2) 0.034 Uiso 1 calc R .
C28 C 0.9648(4) 0.9168(2) 0.7775(2) 0.0269(6) Uani 1 d . .
C29 C 0.7894(4) 0.8481(3) 0.7582(2) 0.0259(6) Uani 1 d . .
C30 C 0.6817(5) 0.8080(3) 0.8135(2) 0.0305(6) Uani 1 d . .
H30 H 0.5629(5) 0.7620(3) 0.8006(2) 0.037 Uiso 1 calc R .
C31 C 0.7408(5) 0.8326(3) 0.8868(2) 0.0356(7) Uani 1 d D .
C32 C 0.9205(5) 0.8959(3) 0.9041(2) 0.0370(8) Uani 1 d . .
H32 H 0.9689(5) 0.9110(3) 0.9532(2) 0.044 Uiso 1 calc R .
C33 C 1.0277(5) 0.9366(3) 0.8499(2) 0.0332(7) Uani 1 d . .
H33 H 1.1487(5) 0.9797(3) 0.8629(2) 0.040 Uiso 1 calc R .
C47 C 0.8857(4) 0.5875(2) 0.6232(2) 0.0254(6) Uani 1 d . .
H47 H 0.7905(4) 0.6028(2) 0.6526(2) 0.031 Uiso 1 calc R .
C48 C 0.9376(5) 0.4960(3) 0.6554(2) 0.0363(7) Uani 1 d . .
H48A H 0.9944(5) 0.5171(3) 0.7048(2) 0.054 Uiso 1 calc R .
H48B H 1.0242(5) 0.4750(3) 0.6258(2) 0.054 Uiso 1 calc R .
H48C H 0.8273(5) 0.4376(3) 0.6560(2) 0.054 Uiso 1 calc R .
C49 C 0.7973(4) 0.5569(2) 0.5466(2) 0.0293(6) Uani 1 d . .
H49A H 0.7650(4) 0.6161(2) 0.5269(2) 0.044 Uiso 1 calc R .
H49B H 0.6864(4) 0.4987(2) 0.5469(2) 0.044 Uiso 1 calc R .
H49C H 0.8833(4) 0.5361(2) 0.5167(2) 0.044 Uiso 1 calc R .
C50 C 0.2231(9) 0.8935(5) 0.1566(4) 0.077(2) Uani 1 d . .
H50A H 0.2022(9) 0.9507(5) 0.1290(4) 0.093 Uiso 1 calc R .
H50B H 0.1432(9) 0.8849(5) 0.1967(4) 0.093 Uiso 1 calc R .
Cl1 Cl 0.1598(2) 0.7799(2) 0.10017(8) 0.1004(7) Uani 1 d . .
Cl2 Cl 0.4413(3) 0.92715(15) 0.19116(13) 0.1121(7) Uani 1 d . .
C35X C 0.6351(11) 0.7734(6) 0.9466(4) 0.053(3) Uiso 0.451(9) d PD 2
C36X C 0.6663(15) 0.8496(8) 1.0146(5) 0.053(3) Uiso 0.451(9) d PD 2
H36A H 0.6328(15) 0.9120(8) 1.0021(5) 0.080 Uiso 0.451(9) calc PR 2
H36B H 0.7955(15) 0.8688(8) 1.0332(5) 0.080 Uiso 0.451(9) calc PR 2
H36C H 0.5903(15) 0.8162(8) 1.0517(5) 0.080 Uiso 0.451(9) calc PR 2
C37X C 0.4284(13) 0.7402(9) 0.9202(6) 0.063(3) Uiso 0.451(9) d PD 2
H37A H 0.3912(13) 0.8014(9) 0.9073(6) 0.095 Uiso 0.451(9) calc PR 2
H37B H 0.3572(13) 0.7078(9) 0.9588(6) 0.095 Uiso 0.451(9) calc PR 2
H37C H 0.4061(13) 0.6904(9) 0.8778(6) 0.095 Uiso 0.451(9) calc PR 2
C38X C 0.6877(19) 0.6754(9) 0.9663(8) 0.093(5) Uiso 0.451(9) d PD 2
H38A H 0.6679(19) 0.6271(9) 0.9232(8) 0.139 Uiso 0.451(9) calc PR 2
H38B H 0.6117(19) 0.6420(9) 1.0033(8) 0.139 Uiso 0.451(9) calc PR 2
H38C H 0.8170(19) 0.6946(9) 0.9849(8) 0.139 Uiso 0.451(9) calc PR 2
C35 C 0.6009(7) 0.8006(4) 0.9436(3) 0.0263(13) Uiso 0.549(9) d PD 1
C36 C 0.6993(14) 0.8263(8) 1.0206(5) 0.064(3) Uiso 0.549(9) d PD 1
H36D H 0.8031(14) 0.7969(8) 1.0241(5) 0.096 Uiso 0.549(9) calc PR 1
H36E H 0.6135(14) 0.7964(8) 1.0557(5) 0.096 Uiso 0.549(9) calc PR 1
H36F H 0.7438(14) 0.9017(8) 1.0309(5) 0.096 Uiso 0.549(9) calc PR 1
C37 C 0.4394(12) 0.8430(8) 0.9335(6) 0.074(3) Uiso 0.549(9) d PD 1
H37D H 0.3824(12) 0.8246(8) 0.8840(6) 0.112 Uiso 0.549(9) calc PR 1
H37E H 0.4804(12) 0.9187(8) 0.9427(6) 0.112 Uiso 0.549(9) calc PR 1
H37F H 0.3501(12) 0.8135(8) 0.9675(6) 0.112 Uiso 0.549(9) calc PR 1
C38 C 0.5310(14) 0.6792(6) 0.9341(6) 0.074(3) Uiso 0.549(9) d PD 1
H38D H 0.6352(14) 0.6506(6) 0.9405(6) 0.110 Uiso 0.549(9) calc PR 1
H38E H 0.4685(14) 0.6571(6) 0.8856(6) 0.110 Uiso 0.549(9) calc PR 1
H38F H 0.4454(14) 0.6539(6) 0.9703(6) 0.110 Uiso 0.549(9) calc PR 1
Cl3 Cl -0.0401(8) 0.6021(5) 0.8704(3) 0.0978(15) Uiso 0.35 d PD 1
Cl4 Cl 0.0894(19) 0.5057(13) 0.9896(10) 0.231(6) Uiso 0.35 d PD 1
Cl3X Cl -0.0133(37) 0.5089(19) 0.9434(12) 0.160(8) Uiso 0.15 d PD 2
Cl4X Cl 0.0905(31) 0.4505(17) 1.0789(11) 0.149(7) Uiso 0.15 d PD 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
N3 Zn1 N2 83.91(9) . . ?
N3 Zn1 N1 80.97(9) . . ?
N2 Zn1 N1 81.07(9) . . ?
N3 Zn1 S1 143.82(7) . . ?
N2 Zn1 S1 130.49(7) . . ?
N1 Zn1 S1 92.56(6) . . ?
N3 Zn1 S2 93.46(7) . . ?
N2 Zn1 S2 103.68(7) . . ?
N1 Zn1 S2 172.35(6) . . ?
S1 Zn1 S2 88.85(3) . . ?
C9 S1 Zn1 108.76(10) . . ?
C29 S2 Zn1 110.10(10) . . ?
C1 N1 C6 112.3(2) . . ?
C1 N1 C7 111.9(2) . . ?
C6 N1 C7 108.3(2) . . ?
C1 N1 Zn1 103.2(2) . . ?
C6 N1 Zn1 107.2(2) . . ?
C7 N1 Zn1 114.0(2) . . ?
C3 N2 C2 110.7(2) . . ?
C3 N2 C47 110.3(2) . . ?
C2 N2 C47 113.7(2) . . ?
C3 N2 Zn1 100.9(2) . . ?
C2 N2 Zn1 110.7(2) . . ?
C47 N2 Zn1 109.8(2) . . ?
C5 N3 C4 112.1(2) . . ?
C5 N3 C27 108.7(2) . . ?
C4 N3 C27 112.0(2) . . ?
C5 N3 Zn1 103.7(2) . . ?
C4 N3 Zn1 107.7(2) . . ?
C27 N3 Zn1 112.3(2) . . ?
N1 C1 C2 112.0(2) . . ?
N2 C2 C1 112.6(2) . . ?
N2 C3 C4 112.6(2) . . ?
N3 C4 C3 112.1(2) . . ?
N3 C5 C6 111.3(2) . . ?
N1 C6 C5 111.7(2) . . ?
N1 C7 C8 114.5(2) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 C7 118.7(3) . . ?
C9 C8 C7 122.9(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 S1 118.8(2) . . ?
C8 C9 S1 122.7(2) . . ?
C11 C10 C9 123.1(3) . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 C14 122.5(3) . . ?
C10 C11 C14 120.1(3) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C8 122.2(3) . . ?
C16 C14 C11 110.3(3) . . ?
C16 C14 C15 108.7(3) . . ?
C11 C14 C15 112.8(3) . . ?
C16 C14 C17 108.9(3) . . ?
C11 C14 C17 108.9(3) . . ?
C15 C14 C17 107.1(3) . . ?
N3 C27 C28 114.6(2) . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 C27 119.8(3) . . ?
C29 C28 C27 121.5(3) . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 S2 118.7(2) . . ?
C28 C29 S2 123.0(2) . . ?
C31 C30 C29 123.0(3) . . ?
C30 C31 C32 117.1(3) . . ?
C30 C31 C35X 122.1(4) . . ?
C32 C31 C35X 119.2(4) . . ?
C30 C31 C35 119.1(3) . . ?
C32 C31 C35 123.4(3) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C28 122.4(3) . . ?
N2 C47 C49 111.5(2) . . ?
N2 C47 C48 114.0(3) . . ?
C49 C47 C48 110.5(3) . . ?
Cl2 C50 Cl1 113.8(3) . . ?
C38X C35X C36X 109.5(6) . . ?
C38X C35X C31 115.1(8) . . ?
C36X C35X C31 107.8(7) . . ?
C38X C35X C37X 107.8(6) . . ?
C36X C35X C37X 108.6(6) . . ?
C31 C35X C37X 107.8(7) . . ?
C37 C35 C36 112.9(5) . . ?
C37 C35 C31 113.8(6) . . ?
C36 C35 C31 110.1(6) . . ?
C37 C35 C38 108.7(5) . . ?
C36 C35 C38 105.0(5) . . ?
C31 C35 C38 105.6(5) . . ?
Cl4X Cl3X Cl3X 123.4(32) 2_567 2_567 ?
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 N3 2.164(3) . ?
Zn1 N2 2.166(2) . ?
Zn1 N1 2.266(2) . ?
Zn1 S1 2.3337(9) . ?
Zn1 S2 2.3989(9) . ?
S1 C9 1.766(3) . ?
S2 C29 1.761(3) . ?
N1 C1 1.474(4) . ?
N1 C6 1.490(4) . ?
N1 C7 1.494(4) . ?
N2 C3 1.489(4) . ?
N2 C2 1.499(4) . ?
N2 C47 1.508(4) . ?
N3 C5 1.484(4) . ?
N3 C4 1.488(4) . ?
N3 C27 1.494(4) . ?
C1 C2 1.535(4) . ?
C3 C4 1.524(4) . ?
C5 C6 1.515(4) . ?
C7 C8 1.504(4) . ?
C8 C13 1.398(4) . ?
C8 C9 1.409(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.397(4) . ?
C11 C14 1.533(4) . ?
C12 C13 1.387(4) . ?
C14 C16 1.532(6) . ?
C14 C15 1.535(5) . ?
C14 C17 1.555(5) . ?
C27 C28 1.511(4) . ?
C28 C33 1.385(4) . ?
C28 C29 1.407(5) . ?
C29 C30 1.401(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.402(5) . ?
C31 C35X 1.548(8) . ?
C31 C35 1.549(6) . ?
C32 C33 1.384(5) . ?
C47 C49 1.517(4) . ?
C47 C48 1.534(4) . ?
C50 Cl2 1.671(7) . ?
C50 Cl1 1.736(7) . ?
C35X C38X 1.539(8) . ?
C35X C36X 1.546(7) . ?
C35X C37X 1.551(8) . ?
C35 C37 1.503(7) . ?
C35 C36 1.546(7) . ?
C35 C38 1.567(7) . ?
Cl4 Cl4 1.42(3) 2_567 ?
Cl3X Cl4X 0.99(3) 2_567 ?
Cl3X Cl3X 2.14(4) 2_567 ?
Cl4X Cl3X 0.99(3) 2_567 ?
