#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:19:41 +0200 (Sat 05 de Aug de 2023) $
#$Revision: 285488 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/25/7062589.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_7062589
loop_
_publ_author_name
'Bhunia, Sudip'
'Das, Pubali'
'Banerjee, Snehasis'
'Gomila, Rosa M.'
'Drew, Michael G. B.'
'Frontera, Antonio'
'Ray, Partha Pratim'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Fabrication of Schottky barrier diodes utilizing carboxylate bridged
 trinuclear mixed valence cobalt(iii/ii/iii) complexes of tetradentate
 N2O2 donor reduced Schiff base ligands
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14202
_journal_page_last               14216
_journal_paper_doi               10.1039/D3NJ01829F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C58.04 H69.59 Cl1.59 Co3 N4 O16.78 S1.59'
_chemical_formula_weight         1375.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.557(4)
_cell_angle_beta                 108.745(4)
_cell_angle_gamma                95.445(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9231(19)
_cell_length_b                   11.509(2)
_cell_length_c                   14.553(3)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.956
_cell_measurement_theta_min      1.985
_cell_volume                     1602.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36877
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.956
_diffrn_reflns_theta_min         1.985
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             713.6
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0773P)²+3.1452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             6273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01829f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062588--7062590.cif.'
_cod_database_code               7062589
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 1.000000 0.500000 0.500000 0.0466(3) Uani 1 2 d S . P . .
Co1 Co 0.76672(6) 0.54550(6) 0.33778(5) 0.0479(2) Uani 1 1 d . . . . .
O1 O 0.7958(3) 0.4517(3) 0.4289(2) 0.0506(8) Uani 1 1 d . . . . .
O2 O 0.9557(3) 0.5573(3) 0.3730(2) 0.0527(8) Uani 1 1 d . . . . .
O3 O 0.7961(3) 0.6978(3) 0.4506(3) 0.0541(8) Uani 1 1 d . . . . .
O4 O 0.9674(3) 0.6755(3) 0.5760(3) 0.0573(9) Uani 1 1 d . . . . .
N1 N 0.5741(4) 0.5234(4) 0.3107(3) 0.0525(10) Uani 1 1 d . . . . .
N2 N 0.7563(4) 0.6432(4) 0.2464(3) 0.0567(11) Uani 1 1 d . . . . .
C1 C 0.7068(5) 0.3518(5) 0.4166(4) 0.0556(12) Uani 1 1 d . . . . .
C2 C 0.7448(6) 0.2447(6) 0.4305(6) 0.0786(18) Uani 1 1 d . . . . .
H2 H 0.833522 0.240051 0.448967 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6505(8) 0.1451(7) 0.4167(7) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.676395 0.074307 0.427331 0.127 Uiso 1 1 calc R U . . .
C4 C 0.5187(8) 0.1498(7) 0.3873(7) 0.108(3) Uani 1 1 d . . . . .
H4 H 0.455541 0.081356 0.375929 0.130 Uiso 1 1 calc R U . . .
C5 C 0.4809(6) 0.2554(7) 0.3749(5) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.391697 0.258111 0.355448 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5735(5) 0.3592(5) 0.3908(4) 0.0603(13) Uani 1 1 d . . . . .
C7 C 0.5388(5) 0.4798(6) 0.3881(4) 0.0634(14) Uani 1 1 d . . . . .
H7A H 0.583571 0.544183 0.457197 0.076 Uiso 1 1 calc R U . . .
H7B H 0.444166 0.471191 0.371511 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5121(5) 0.6334(6) 0.3062(4) 0.0642(14) Uani 1 1 d . . . . .
H8A H 0.550902 0.700363 0.374493 0.077 Uiso 1 1 calc R U . . .
H8B H 0.418292 0.608519 0.291286 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5280(5) 0.6848(6) 0.2252(4) 0.0671(15) Uani 1 1 d . . . . .
C10 C 0.4649(6) 0.5866(7) 0.1131(5) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.373620 0.553672 0.098176 0.129 Uiso 1 1 calc R U . . .
H10B H 0.470312 0.625456 0.064670 0.129 Uiso 1 1 calc R U . . .
H10C H 0.511351 0.519548 0.106493 0.129 Uiso 1 1 calc R U . . .
C11 C 0.4556(7) 0.7952(7) 0.2327(6) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.363398 0.764243 0.216229 0.145 Uiso 1 1 calc R U . . .
H11B H 0.494024 0.857157 0.302303 0.145 Uiso 1 1 calc R U . . .
H11C H 0.464673 0.832402 0.184143 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6731(6) 0.7396(6) 0.2520(4) 0.0689(15) Uani 1 1 d . . . . .
H12A H 0.678949 0.780452 0.204132 0.083 Uiso 1 1 calc R U . . .
H12B H 0.708766 0.803079 0.321955 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8896(6) 0.7059(6) 0.2589(5) 0.0751(17) Uani 1 1 d . . . . .
H13A H 0.934261 0.765571 0.330033 0.090 Uiso 1 1 calc R U . . .
H13B H 0.879168 0.752162 0.212611 0.090 Uiso 1 1 calc R U . . .
C14 C 0.9737(5) 0.6135(6) 0.2350(4) 0.0659(15) Uani 1 1 d . . . . .
C15 C 1.0213(6) 0.5974(7) 0.1536(5) 0.0810(18) Uani 1 1 d . . . . .
H15 H 0.995397 0.640617 0.108924 0.097 Uiso 1 1 calc R U . . .
C16 C 1.1059(6) 0.5181(8) 0.1398(5) 0.087(2) Uani 1 1 d . . . . .
H16 H 1.135494 0.506039 0.084924 0.104 Uiso 1 1 calc R U . . .
C17 C 1.1467(5) 0.4563(7) 0.2078(5) 0.0788(18) Uani 1 1 d . . . . .
H17 H 1.206843 0.405530 0.200098 0.095 Uiso 1 1 calc R U . . .
C18 C 1.0990(5) 0.4689(6) 0.2878(4) 0.0652(14) Uani 1 1 d . . . . .
H18 H 1.126790 0.426644 0.333032 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0093(5) 0.5456(5) 0.2993(4) 0.0570(13) Uani 1 1 d . . . . .
C20 C 0.8835(4) 0.7335(5) 0.5442(4) 0.0510(11) Uani 1 1 d . . . . .
C21 C 0.8765(5) 0.8538(5) 0.6201(4) 0.0617(14) Uani 1 1 d . . . . .
C22 C 0.8139(7) 0.9416(6) 0.5889(6) 0.0803(17) Uani 1 1 d . . . . .
H22 H 0.774855 0.927101 0.518204 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8092(8) 1.0503(7) 0.6622(8) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.769360 1.109573 0.639931 0.120 Uiso 1 1 calc R U . . .
C24 C 0.8605(8) 1.0724(8) 0.7640(8) 0.121(3) Uani 1 1 d . . . . .
H24 H 0.855965 1.145938 0.812280 0.145 Uiso 1 1 calc R U . . .
C25 C 0.9203(10) 0.9851(9) 0.7971(7) 0.132(3) Uani 1 1 d . U . . .
H25 H 0.952976 0.998007 0.867815 0.158 Uiso 1 1 calc R U . . .
C26 C 0.9318(8) 0.8785(7) 0.7253(5) 0.106(3) Uani 1 1 d . U . . .
H26 H 0.977436 0.822732 0.748562 0.127 Uiso 1 1 calc R U . . .
O5 O 0.7187(4) 0.3987(3) 0.2112(3) 0.0638(10) Uani 1 1 d D . . . .
S1 S 0.77482(16) 0.27790(17) 0.19569(13) 0.0630(6) Uani 0.797(4) 1 d . . P A 1
C27 C 0.6400(9) 0.1502(8) 0.1534(8) 0.097(3) Uani 0.797(4) 1 d . . P A 1
H27A H 0.671023 0.073460 0.142868 0.146 Uiso 0.797(4) 1 calc R U P A 1
H27B H 0.601233 0.162404 0.205375 0.146 Uiso 0.797(4) 1 calc R U P A 1
H27C H 0.574693 0.145408 0.088910 0.146 Uiso 0.797(4) 1 calc R U P A 1
C28 C 0.8016(14) 0.2586(13) 0.0744(9) 0.087(4) Uani 0.797(4) 1 d . . P A 1
H28A H 0.837084 0.185399 0.054932 0.131 Uiso 0.797(4) 1 calc R U P A 1
H28B H 0.718777 0.248967 0.019996 0.131 Uiso 0.797(4) 1 calc R U P A 1
H28C H 0.862839 0.331347 0.084587 0.131 Uiso 0.797(4) 1 calc R U P A 1
O91 O 0.5296(19) 0.3269(19) 0.1329(16) 0.076(6) Uiso 0.203(4) 1 d D . P A 2
C92 C 0.6439(19) 0.315(2) 0.1333(17) 0.066(7) Uiso 0.203(4) 1 d D . P A 2
C93 C 0.692(3) 0.231(2) 0.0737(19) 0.052(6) Uiso 0.203(4) 1 d . . P A 2
C96 C 0.768(4) 0.054(3) -0.054(3) 0.088(10) Uiso 0.203(4) 1 d . . P A 2
H96 H 0.797740 -0.008968 -0.093808 0.106 Uiso 0.203(4) 1 calc R U P A 2
C94 C 0.603(3) 0.124(3) 0.004(3) 0.083(9) Uiso 0.203(4) 1 d . . P A 2
H94 H 0.517366 0.109936 0.002830 0.100 Uiso 0.203(4) 1 calc R U P A 2
C97 C 0.851(4) 0.156(4) 0.010(3) 0.105(12) Uiso 0.203(4) 1 d . . P A 2
H97 H 0.932209 0.184072 0.007039 0.126 Uiso 0.203(4) 1 calc R U P A 2
C95 C 0.641(4) 0.035(4) -0.067(3) 0.096(11) Uiso 0.203(4) 1 d . . P A 2
H95 H 0.580029 -0.035141 -0.120504 0.116 Uiso 0.203(4) 1 calc R U P A 2
C98 C 0.805(5) 0.219(4) 0.083(4) 0.061(12) Uiso 0.203(4) 1 d . . P A 2
H98 H 0.868301 0.257399 0.150461 0.073 Uiso 0.203(4) 1 calc R U P A 2
Cl1 Cl 0.2912(2) 0.2134(2) 0.02432(17) 0.0936(8) Uani 0.797(4) 1 d . . P A .
O11 O 0.2368(14) 0.0926(12) 0.0129(10) 0.242(7) Uani 0.797(4) 1 d . . P . .
O12 O 0.3734(11) 0.1839(10) -0.0315(7) 0.170(4) Uani 0.797(4) 1 d . . P . .
O13 O 0.2160(13) 0.2737(12) -0.0165(7) 0.266(9) Uani 0.797(4) 1 d . . P . .
O14 O 0.3674(6) 0.2860(6) 0.1311(5) 0.105(2) Uani 0.797(4) 1 d . . P . .
H1N H 0.526(8) 0.454(7) 0.246(7) 0.126 Uiso 1 1 d . U . . .
H2N H 0.719(8) 0.583(7) 0.186(6) 0.126 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 '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'
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
O1 Co2 O1 180.0 . 2_766 ?
O1 Co2 O2 105.36(13) . 2_766 ?
O1 Co2 O2 74.63(12) 2_766 2_766 ?
O1 Co2 O2 74.64(12) . . ?
O1 Co2 O2 105.37(13) 2_766 . ?
O2 Co2 O2 180.0 2_766 . ?
O1 Co2 O4 83.76(13) . . ?
O1 Co2 O4 96.24(13) 2_766 . ?
O2 Co2 O4 96.46(13) 2_766 . ?
O2 Co2 O4 83.54(13) . . ?
O1 Co2 O4 96.24(13) . 2_766 ?
O1 Co2 O4 83.76(13) 2_766 2_766 ?
O2 Co2 O4 83.54(13) 2_766 2_766 ?
O2 Co2 O4 96.46(13) . 2_766 ?
O4 Co2 O4 180.0 . 2_766 ?
O3 Co1 O1 91.75(14) . . ?
O3 Co1 O5 172.21(14) . . ?
O1 Co1 O5 94.54(15) . . ?
O3 Co1 O2 91.62(14) . . ?
O1 Co1 O2 81.08(13) . . ?
O5 Co1 O2 93.89(14) . . ?
O3 Co1 N2 88.67(17) . . ?
O1 Co1 N2 174.17(15) . . ?
O5 Co1 N2 85.55(18) . . ?
O2 Co1 N2 93.09(16) . . ?
O3 Co1 N1 88.58(16) . . ?
O1 Co1 N1 93.21(15) . . ?
O5 Co1 N1 86.47(16) . . ?
O2 Co1 N1 174.29(16) . . ?
N2 Co1 N1 92.61(17) . . ?
C1 O1 Co1 124.5(3) . . ?
C1 O1 Co2 130.9(3) . . ?
Co1 O1 Co2 100.90(14) . . ?
C19 O2 Co1 120.7(3) . . ?
C19 O2 Co2 132.1(3) . . ?
Co1 O2 Co2 99.96(14) . . ?
C20 O3 Co1 127.0(3) . . ?
C20 O4 Co2 130.7(3) . . ?
C8 N1 C7 107.0(4) . . ?
C8 N1 Co1 117.8(3) . . ?
C7 N1 Co1 112.1(3) . . ?
C13 N2 C12 107.4(5) . . ?
C13 N2 Co1 112.4(3) . . ?
C12 N2 Co1 118.3(3) . . ?
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 118.3(5) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 119.8(6) . . ?
C4 C3 C2 120.7(7) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C6 121.3(6) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 118.2(5) . . ?
C6 C7 N1 114.7(4) . . ?
N1 C8 C9 114.8(4) . . ?
C12 C9 C8 110.9(4) . . ?
C12 C9 C10 111.1(5) . . ?
C8 C9 C10 112.7(5) . . ?
C12 C9 C11 107.0(5) . . ?
C8 C9 C11 106.2(5) . . ?
C10 C9 C11 108.6(5) . . ?
N2 C12 C9 113.4(5) . . ?
N2 C13 C14 112.1(5) . . ?
C19 C14 C15 119.6(5) . . ?
C19 C14 C13 117.7(5) . . ?
C15 C14 C13 122.7(5) . . ?
C16 C15 C14 120.4(6) . . ?
C15 C16 C17 119.6(5) . . ?
C16 C17 C18 121.1(6) . . ?
C17 C18 C19 119.2(6) . . ?
O2 C19 C14 118.3(4) . . ?
O2 C19 C18 121.7(5) . . ?
C14 C19 C18 120.0(5) . . ?
O4 C20 O3 125.9(4) . . ?
O4 C20 C21 118.6(4) . . ?
O3 C20 C21 115.4(4) . . ?
C26 C21 C22 117.8(6) . . ?
C26 C21 C20 119.4(5) . . ?
C22 C21 C20 122.7(5) . . ?
C23 C22 C21 120.4(7) . . ?
C24 C23 C22 121.4(7) . . ?
C23 C24 C25 119.4(7) . . ?
C24 C25 C26 120.0(8) . . ?
C21 C26 C25 120.8(7) . . ?
C92 O5 Co1 155.4(11) . . ?
S1 O5 Co1 128.2(2) . . ?
O5 S1 C27 107.1(3) . . ?
O5 S1 C28 100.4(4) . . ?
C27 S1 C28 101.6(6) . . ?
C92 O91 O14 158.9(19) . . ?
O5 C92 O91 104.8(18) . . ?
O5 C92 C93 119.8(19) . . ?
O91 C92 C93 135(2) . . ?
C98 C93 C94 110(3) . . ?
C98 C93 C92 132(3) . . ?
C94 C93 C92 115(3) . . ?
C97 C96 C95 123(4) . . ?
C93 C94 C95 120(3) . . ?
C96 C97 C98 110(4) . . ?
C96 C95 C94 117(4) . . ?
C93 C98 C97 130(5) . . ?
O13 Cl1 O12 106.8(9) . . ?
O13 Cl1 O11 118.4(10) . . ?
O12 Cl1 O11 99.2(8) . . ?
O13 Cl1 O14 110.9(5) . . ?
O12 Cl1 O14 110.5(5) . . ?
O11 Cl1 O14 110.2(7) . . ?
Cl1 O14 O91 103.7(8) . . ?
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
Co2 O1 2.067(3) . ?
Co2 O1 2.067(3) 2_766 ?
Co2 O2 2.085(3) 2_766 ?
Co2 O2 2.085(3) . ?
Co2 O4 2.097(3) . ?
Co2 O4 2.097(3) 2_766 ?
Co1 O3 1.895(3) . ?
Co1 O1 1.932(3) . ?
Co1 O5 1.937(4) . ?
Co1 O2 1.941(3) . ?
Co1 N2 1.981(4) . ?
Co1 N1 1.987(4) . ?
O1 C1 1.357(6) . ?
O2 C19 1.355(6) . ?
O3 C20 1.292(5) . ?
O4 C20 1.241(5) . ?
N1 C8 1.500(6) . ?
N1 C7 1.507(7) . ?
N2 C13 1.490(7) . ?
N2 C12 1.497(7) . ?
C1 C2 1.391(8) . ?
C1 C6 1.400(7) . ?
C2 C3 1.383(9) . ?
C3 C4 1.375(10) . ?
C4 C5 1.366(10) . ?
C5 C6 1.396(8) . ?
C6 C7 1.482(8) . ?
C8 C9 1.526(8) . ?
C9 C12 1.523(8) . ?
C9 C10 1.539(8) . ?
C9 C11 1.551(8) . ?
C13 C14 1.500(8) . ?
C14 C19 1.387(7) . ?
C14 C15 1.408(8) . ?
C15 C16 1.375(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.395(8) . ?
C18 C19 1.394(7) . ?
C20 C21 1.498(7) . ?
C21 C26 1.373(9) . ?
C21 C22 1.384(8) . ?
C22 C23 1.380(9) . ?
C23 C24 1.332(12) . ?
C24 C25 1.377(12) . ?
C25 C26 1.383(10) . ?
O5 C92 1.198(17) . ?
O5 S1 1.552(4) . ?
S1 C27 1.772(9) . ?
S1 C28 1.829(12) . ?
O91 C92 1.266(17) . ?
O91 O14 1.78(2) . ?
C92 C93 1.35(3) . ?
C93 C98 1.23(6) . ?
C93 C94 1.36(4) . ?
C96 C97 1.28(5) . ?
C96 C95 1.32(5) . ?
C94 C95 1.41(5) . ?
C97 C98 1.35(6) . ?
Cl1 O13 1.251(9) . ?
Cl1 O12 1.390(9) . ?
Cl1 O11 1.395(12) . ?
Cl1 O14 1.420(6) . ?
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
C2 H2 O4 0.93 2.48 3.229(7) 138.1 2_766
C12 H12A O12 0.97 2.57 3.487(10) 158.7 2_665
C13 H13B O13 0.97 2.61 3.434(13) 143.0 2_665
C18 H18 O4 0.93 2.42 3.164(7) 137.5 2_766
C27 H27C O12 0.96 2.51 3.422(13) 158.6 .
N1 H1N O91 0.96(8) 1.84(8) 2.70(2) 148(7) .
N1 H1N O14 0.96(8) 2.23(8) 3.144(7) 158(7) .
