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#$Date: 2024-07-05 20:39:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063248.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_7063248
loop_
_publ_author_name
'Cebotari, Diana'
'Calancea, Sergiu'
'Garbuz, Olga'
'Balan, Greta'
'Marrot, Jérôme'
'Shova, Sergiu'
'Guérineau, Vincent'
'Touboul, David'
'Tsapkov, Victor'
'Gulea, Aurelian'
'Floquet, Sébastien'
_publ_section_title
;
 Synthesis, structure and biological properties of a series of
 dicopper(bis-thiosemicarbazone) complexes
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12043
_journal_page_last               12053
_journal_paper_doi               10.1039/D4NJ00342J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'0.5(C22 H31.5 Cu2 N6 O2 S2), 0.5(C22 H29.5 Cu2 N6 O2 S2), 0.25(Cl2 O8), 0.125(C4 O2)'
_chemical_formula_sum            'C22.5 H32 Cl0.5 Cu2 N6 O4.25 S2'
_chemical_formula_weight         663.46
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.1850(10)
_cell_angle_beta                 94.7530(10)
_cell_angle_gamma                92.8150(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8643(3)
_cell_length_b                   13.6260(4)
_cell_length_c                   19.5887(5)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.967
_cell_measurement_theta_min      2.345
_cell_volume                     2818.16(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            150493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.156
_diffrn_reflns_theta_min         2.076
_diffrn_source                   microsource
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1425 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.8440.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       needle
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         16493
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+4.8779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11059
_reflns_number_total             16493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00342j2.cif
_cod_data_source_block           dc288_a_ref
_cod_depositor_comments
'Adding full bibliography for 7063243--7063248.cif.'
_cod_original_cell_volume        2818.16(13)
_cod_original_formula_sum        'C22.50 H32 Cl0.50 Cu2 N6 O4.25 S2'
_cod_database_code               7063248
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.641
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O2
 -1.45 with sigma of 0.02
 Cl1-O3
 -1.45 with sigma of 0.02
 Cl1-O4
 1.4 with sigma of 0.02
 C14B-C15B
 -1.4 with sigma of 0.02
 C14B-C15E
 -1.4 with sigma of 0.02
 O1-O3
 2.33 with sigma of 0.02
 O1-O4
 2.33 with sigma of 0.02
 O1-O2
 2.33 with sigma of 0.02
 O2-O3
 2.33 with sigma of 0.02
 O2-O4
 2.33 with sigma of 0.02
 O3-O4
 2.33 with sigma of 0.02
 Cl2-O5
 1.4 with sigma of 0.02
 Cl2-O6
 1.4 with sigma of 0.02
 Cl2-O7
 -1.45 with sigma of 0.02
 Cl2-O8
 -1.45 with sigma of 0.02
 O5-O6
 2.33 with sigma of 0.02
 O5-O7
 2.33 with sigma of 0.02
 O5-O8
 2.33 with sigma of 0.02
 O6-O7
 2.33 with sigma of 0.02
 O6-O8
 2.33 with sigma of 0.02
 O7-O8
 2.33 with sigma of 0.02
 O9-C1
 -1.43 with sigma of 0.02
 C1-C2
 -1.5 with sigma of 0.02
 C2-O9
 -2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15B) = Uanis(C15E)
Uanis(C10C) = Uanis(C11F)
4. Others
 Fixed Sof: H1A(0.5) H14B(0.5) H14C(0.5) C15B(0.5) H15C(0.5) H15D(0.5)
 C15E(0.5) H15E(0.5) H15F(0.5) H1C(0.5) Cl1(0.5) Cl2(0.5) O1(0.5) O2(0.5)
 O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) C1(0.5) C2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C17A(H17A,H17B), C13B(H13C,H13D), C13C(H13E,H13F), C17C(H17C,
 H17D), C13D(H13G,H13H)
5.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N3A(H3A), C5A(H5A), C7A(H7A), C14A(H14A), N1B(H1B), N3B(H3B),
 C5B(H5B), C7B(H7B), C14B(H14B), C14B(H14C), N1C(H1C), C5C(H5C), C7C(H7C),
 C14C(H14D), N1D(H1D), C5D(H5D), C7D(H7D), C14D(H14E)
5.c X=CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C15E(H15E,H15F), C15C(H15G,H15H), C15D(H15I,
 H15J)
5.d Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11C(H11G,H11H,H11I), C18A(H18A,
 H18B,H18C), C11D(H11J,H11K,H11L), C11E(H11M,H11N,H11O), C11F(H11P,H11Q,H11R),
 C18C(H18D,H18E,H18F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.37279(4) 0.40416(3) 0.30739(2) 0.04017(11) Uani 1 1 d . . . . .
Cu2 Cu 0.15336(4) 0.31789(3) 0.20554(2) 0.04079(11) Uani 1 1 d . . . . .
Cu3 Cu 0.07539(4) 0.49861(3) 0.63921(2) 0.03804(11) Uani 1 1 d . . . . .
Cu4 Cu 0.27803(4) 0.60026(3) 0.74948(2) 0.03944(11) Uani 1 1 d . . . . .
S1A S 0.43794(10) 0.54817(7) 0.37778(6) 0.0523(2) Uani 1 1 d . . . . .
S1B S -0.00808(10) 0.36872(8) 0.14705(6) 0.0547(3) Uani 1 1 d . . . . .
S1C S 0.00296(9) 0.34627(7) 0.58143(5) 0.0490(2) Uani 1 1 d . . . . .
S1D S 0.44515(10) 0.56368(8) 0.81004(5) 0.0502(2) Uani 1 1 d . . . . .
N1A N 0.6386(3) 0.5600(2) 0.46684(17) 0.0499(8) Uani 1 1 d . . . . .
H1A H 0.704268 0.536542 0.483073 0.060 Uiso 0.5 1 calc R U P . .
C2A C 0.5641(3) 0.4985(2) 0.41572(17) 0.0377(7) Uani 1 1 d . . . . .
N3A N 0.5911(3) 0.4031(2) 0.39993(15) 0.0403(6) Uani 1 1 d . . . . .
H3A H 0.654929 0.380790 0.419043 0.048 Uiso 1 1 calc R U . . .
N4A N 0.5073(3) 0.3429(2) 0.35006(14) 0.0360(6) Uani 1 1 d . . . . .
C5A C 0.5244(3) 0.2477(3) 0.33674(18) 0.0403(7) Uani 1 1 d . . . . .
H5A H 0.592416 0.228021 0.361338 0.048 Uiso 1 1 calc R U . . .
C6A C 0.4492(3) 0.1682(2) 0.28767(18) 0.0397(7) Uani 1 1 d . . . . .
C7A C 0.4904(4) 0.0713(3) 0.2802(2) 0.0468(8) Uani 1 1 d . . . . .
H7A H 0.561591 0.062291 0.307378 0.056 Uiso 1 1 calc R U . . .
C8A C 0.4301(4) -0.0126(3) 0.2340(2) 0.0493(9) Uani 1 1 d . . . . .
C9A C 0.3405(3) 0.1834(2) 0.24775(18) 0.0386(7) Uani 1 1 d . . . . .
C10A C 0.4789(4) -0.1181(3) 0.2291(3) 0.0639(12) Uani 1 1 d . . . . .
C11A C 0.4541(9) -0.1523(5) 0.2962(4) 0.124(3) Uani 1 1 d . . . . .
H11A H 0.487036 -0.216633 0.295358 0.186 Uiso 1 1 calc R U . . .
H11B H 0.366456 -0.157851 0.299600 0.186 Uiso 1 1 calc R U . . .
H11C H 0.493116 -0.104061 0.336040 0.186 Uiso 1 1 calc R U . . .
C11B C 0.6137(6) -0.1146(5) 0.2200(6) 0.156(4) Uani 1 1 d . . . . .
H11D H 0.657350 -0.066506 0.258395 0.235 Uiso 1 1 calc R U . . .
H11E H 0.626810 -0.095121 0.176724 0.235 Uiso 1 1 calc R U . . .
H11F H 0.643818 -0.179883 0.219105 0.235 Uiso 1 1 calc R U . . .
C11C C 0.4110(7) -0.1954(4) 0.1686(4) 0.106(2) Uani 1 1 d . . . . .
H11G H 0.422837 -0.175740 0.125203 0.159 Uiso 1 1 calc R U . . .
H11H H 0.324292 -0.199276 0.174674 0.159 Uiso 1 1 calc R U . . .
H11I H 0.443149 -0.260016 0.167681 0.159 Uiso 1 1 calc R U . . .
O12A O 0.2977(2) 0.27339(17) 0.25456(13) 0.0409(5) Uani 1 1 d . . . . .
C13A C 0.6153(4) 0.6626(3) 0.4960(2) 0.0483(9) Uani 1 1 d . . . . .
H13A H 0.646081 0.678717 0.545304 0.058 Uiso 1 1 calc R U . . .
H13B H 0.526527 0.668721 0.493197 0.058 Uiso 1 1 calc R U . . .
C14A C 0.6728(6) 0.7371(4) 0.4609(3) 0.0871(18) Uani 1 1 d . . . . .
H14A H 0.708161 0.707885 0.420474 0.105 Uiso 1 1 calc R U . . .
C15A C 0.6828(8) 0.8257(5) 0.4737(6) 0.151(4) Uani 1 1 d . . . . .
H15A H 0.650375 0.861953 0.513089 0.181 Uiso 1 1 calc R U . . .
H15B H 0.723095 0.859405 0.444405 0.181 Uiso 1 1 calc R U . . .
O16A O 0.2253(2) 0.44000(19) 0.26057(14) 0.0484(6) Uani 1 1 d . . . . .
C17A C 0.1803(4) 0.5363(3) 0.2688(2) 0.0551(10) Uani 1 1 d . . . . .
H17A H 0.202557 0.573527 0.316527 0.066 Uiso 1 1 calc R U . . .
H17B H 0.090663 0.530021 0.260582 0.066 Uiso 1 1 calc R U . . .
C18A C 0.2316(6) 0.5918(5) 0.2195(4) 0.100(2) Uani 1 1 d . . . . .
H18A H 0.320323 0.597932 0.227539 0.150 Uiso 1 1 calc R U . . .
H18B H 0.200731 0.657690 0.226654 0.150 Uiso 1 1 calc R U . . .
H18C H 0.207291 0.556110 0.172204 0.150 Uiso 1 1 calc R U . . .
N1B N -0.1584(3) 0.2361(3) 0.05586(19) 0.0608(9) Uani 1 1 d . . . . .
H1B H -0.184063 0.174816 0.037251 0.073 Uiso 1 1 calc R U . . .
C2B C -0.0597(3) 0.2501(3) 0.10110(19) 0.0474(9) Uani 1 1 d . . . . .
N3B N -0.0014(3) 0.1708(3) 0.11132(17) 0.0525(8) Uani 1 1 d . . . . .
H3B H -0.030389 0.111477 0.089678 0.063 Uiso 1 1 calc R U . . .
N4B N 0.1050(3) 0.1820(2) 0.15621(16) 0.0450(7) Uani 1 1 d . . . . .
C5B C 0.1642(4) 0.1033(3) 0.1581(2) 0.0485(9) Uani 1 1 d . . . . .
H5B H 0.130921 0.043364 0.128887 0.058 Uiso 1 1 calc R U . . .
C6B C 0.2769(4) 0.0986(3) 0.20083(19) 0.0437(8) Uani 1 1 d . . . . .
C7B C 0.3250(4) 0.0038(3) 0.1949(2) 0.0507(9) Uani 1 1 d . . . . .
H7B H 0.283989 -0.050535 0.162882 0.061 Uiso 1 1 calc R U . . .
C13B C -0.2282(4) 0.3142(4) 0.0344(3) 0.0734(14) Uani 1 1 d . . . . .
H13C H -0.234118 0.367358 0.075306 0.088 Uiso 1 1 calc R U . . .
H13D H -0.311535 0.286165 0.017135 0.088 Uiso 1 1 calc R U . . .
C14B C -0.1766(8) 0.3585(8) -0.0197(4) 0.127(3) Uani 1 1 d D . . . .
H14B H -0.234967 0.391328 -0.042425 0.152 Uiso 0.5 1 calc R U P A 1
H14C H -0.197166 0.421828 -0.025656 0.152 Uiso 0.5 1 calc R U P B 2
C15B C -0.069(2) 0.363(3) -0.0438(19) 0.183(12) Uani 0.5 1 d D . P C 1
H15C H -0.003331 0.332993 -0.025072 0.220 Uiso 0.5 1 calc R U P C 1
H15D H -0.058056 0.396806 -0.079742 0.220 Uiso 0.5 1 calc R U P C 1
C15E C -0.100(2) 0.307(2) -0.0599(18) 0.183(12) Uani 0.5 1 d D . P C 2
H15E H -0.080434 0.243394 -0.053462 0.220 Uiso 0.5 1 calc R U P C 2
H15F H -0.066336 0.333301 -0.094654 0.220 Uiso 0.5 1 calc R U P C 2
N1C N -0.1928(3) 0.3251(2) 0.48567(18) 0.0498(8) Uani 1 1 d . . . . .
H1C H -0.244649 0.349048 0.458934 0.060 Uiso 0.5 1 calc R U P . .
C2C C -0.1171(3) 0.3914(2) 0.53345(18) 0.0372(7) Uani 1 1 d . . . . .
N3C N -0.1372(3) 0.4864(2) 0.53879(16) 0.0411(6) Uani 1 1 d . . . . .
N4C N -0.0568(3) 0.5510(2) 0.58805(15) 0.0364(6) Uani 1 1 d . . . . .
C5C C -0.0763(3) 0.6457(3) 0.5956(2) 0.0444(8) Uani 1 1 d . . . . .
H5C H -0.142477 0.660884 0.567312 0.053 Uiso 1 1 calc R U . . .
C6C C -0.0083(3) 0.7298(3) 0.64231(19) 0.0401(7) Uani 1 1 d . . . . .
C7C C -0.0471(4) 0.8263(3) 0.6392(2) 0.0472(8) Uani 1 1 d . . . . .
H7C H -0.115538 0.830497 0.608363 0.057 Uiso 1 1 calc R U . . .
C8C C 0.0102(4) 0.9143(3) 0.6789(2) 0.0464(8) Uani 1 1 d . . . . .
C9C C 0.0957(3) 0.7223(2) 0.68883(17) 0.0364(7) Uani 1 1 d . . . . .
C10C C -0.0257(5) 1.0185(3) 0.6682(3) 0.0736(10) Uani 1 1 d . . . . .
C11D C -0.1592(6) 1.0148(4) 0.6378(4) 0.104(2) Uani 1 1 d . . . . .
H11J H -0.185676 1.081933 0.643422 0.156 Uiso 1 1 calc R U . . .
H11K H -0.210507 0.976657 0.661851 0.156 Uiso 1 1 calc R U . . .
H11L H -0.165853 0.983300 0.588783 0.156 Uiso 1 1 calc R U . . .
C11E C 0.0628(8) 1.0545(5) 0.6234(5) 0.141(4) Uani 1 1 d . . . . .
H11M H 0.146010 1.051977 0.643358 0.212 Uiso 1 1 calc R U . . .
H11N H 0.047994 1.122552 0.620726 0.212 Uiso 1 1 calc R U . . .
H11O H 0.051542 1.012291 0.577128 0.212 Uiso 1 1 calc R U . . .
C11F C -0.0212(5) 1.0939(3) 0.7404(3) 0.0736(10) Uani 1 1 d . . . . .
H11P H 0.061615 1.101850 0.762946 0.110 Uiso 1 1 calc R U . . .
H11Q H -0.076312 1.068452 0.769428 0.110 Uiso 1 1 calc R U . . .
H11R H -0.046273 1.157856 0.733222 0.110 Uiso 1 1 calc R U . . .
O12C O 0.1381(2) 0.63363(17) 0.69073(12) 0.0396(5) Uani 1 1 d . . . . .
C13C C -0.1941(4) 0.2172(3) 0.4757(2) 0.0547(10) Uani 1 1 d . . . . .
H13E H -0.115401 0.199339 0.495111 0.066 Uiso 1 1 calc R U . . .
H13F H -0.203100 0.187622 0.425797 0.066 Uiso 1 1 calc R U . . .
C14C C -0.2954(6) 0.1738(4) 0.5090(4) 0.0884(18) Uani 1 1 d . . . . .
H14D H -0.309287 0.206951 0.554022 0.106 Uiso 1 1 calc R U . . .
C15C C -0.3640(8) 0.0960(6) 0.4816(6) 0.140(3) Uani 1 1 d . . . . .
H15G H -0.353244 0.060518 0.436645 0.168 Uiso 1 1 calc R U . . .
H15H H -0.425489 0.073913 0.506248 0.168 Uiso 1 1 calc R U . . .
O16C O 0.2104(2) 0.47060(18) 0.69965(14) 0.0463(6) Uani 1 1 d . . . . .
C17C C 0.2309(4) 0.3790(3) 0.7200(2) 0.0516(10) Uani 1 1 d . . . . .
H17C H 0.318898 0.376089 0.732079 0.062 Uiso 1 1 calc R U . . .
H17D H 0.205121 0.323657 0.680619 0.062 Uiso 1 1 calc R U . . .
C18C C 0.1628(6) 0.3664(4) 0.7811(3) 0.0775(15) Uani 1 1 d . . . . .
H18D H 0.188191 0.420891 0.820301 0.116 Uiso 1 1 calc R U . . .
H18E H 0.181060 0.303758 0.793332 0.116 Uiso 1 1 calc R U . . .
H18F H 0.075439 0.366525 0.768803 0.116 Uiso 1 1 calc R U . . .
N1D N 0.5855(3) 0.7097(3) 0.89882(18) 0.0577(9) Uani 1 1 d . . . . .
H1D H 0.612566 0.771832 0.911752 0.069 Uiso 1 1 calc R U . . .
C2D C 0.4826(3) 0.6889(3) 0.85361(18) 0.0423(8) Uani 1 1 d . . . . .
N3D N 0.4201(3) 0.7657(2) 0.84440(16) 0.0468(7) Uani 1 1 d . . . . .
N4D N 0.3196(3) 0.7397(2) 0.79433(15) 0.0407(6) Uani 1 1 d . . . . .
C5D C 0.2597(3) 0.8157(3) 0.78295(19) 0.0423(8) Uani 1 1 d . . . . .
H5D H 0.287886 0.878745 0.809739 0.051 Uiso 1 1 calc R U . . .
C6D C 0.1532(3) 0.8116(3) 0.73245(18) 0.0386(7) Uani 1 1 d . . . . .
C7D C 0.1084(4) 0.9048(3) 0.7264(2) 0.0444(8) Uani 1 1 d . . . . .
H7D H 0.146687 0.962980 0.755596 0.053 Uiso 1 1 calc R U . . .
C13D C 0.6548(4) 0.6377(4) 0.9277(2) 0.0580(10) Uani 1 1 d . . . . .
H13G H 0.738779 0.665918 0.942790 0.070 Uiso 1 1 calc R U . . .
H13H H 0.658620 0.577497 0.891464 0.070 Uiso 1 1 calc R U . . .
C14D C 0.5978(6) 0.6105(5) 0.9880(3) 0.0869(17) Uani 1 1 d . . . . .
H14E H 0.518336 0.579319 0.978357 0.104 Uiso 1 1 calc R U . . .
C15D C 0.6426(10) 0.6242(7) 1.0491(4) 0.154(4) Uani 1 1 d . . . . .
H15I H 0.721814 0.655046 1.061989 0.185 Uiso 1 1 calc R U . . .
H15J H 0.597413 0.603615 1.082489 0.185 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8843(4) 0.8904(3) 0.0639(2) 0.0929(12) Uani 0.5 1 d D . P D 1
Cl2 Cl 0.8275(4) 0.9293(3) 0.04333(18) 0.0871(11) Uani 0.5 1 d D . P D 1
O1 O 0.8525(9) 0.9843(7) 0.1020(5) 0.100(3) Uiso 0.5 1 d D . P D 1
O2 O 1.0142(10) 0.8877(10) 0.0609(7) 0.159(5) Uiso 0.5 1 d D . P D 1
O3 O 0.8498(12) 0.8200(9) 0.1039(6) 0.155(5) Uiso 0.5 1 d D . P D 1
O4 O 0.8213(11) 0.8561(8) -0.0029(5) 0.105(4) Uiso 0.5 1 d D . P D 1
O5 O 0.9645(10) 0.9433(10) 0.0432(7) 0.151(5) Uiso 0.5 1 d D . P D 1
O6 O 0.8115(16) 1.0208(10) 0.0108(9) 0.220(7) Uiso 0.5 1 d D . P D 1
O7 O 0.7843(18) 0.9526(15) 0.1062(7) 0.252(10) Uiso 0.5 1 d D . P D 1
O8 O 0.7723(12) 0.8616(9) -0.0095(6) 0.131(5) Uiso 0.5 1 d D . P D 1
O9 O 0.7010(12) 1.0573(10) -0.0161(7) 0.150(4) Uiso 0.5 1 d D . P E 2
C1 C 0.5804(18) 1.0754(16) -0.0012(12) 0.169(8) Uiso 0.5 1 d D . P E 2
C2 C 0.4853(15) 1.0114(15) -0.0336(10) 0.145(7) Uiso 0.5 1 d D . P E 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S1A Cu1 Cu2 138.37(3) . . ?
N4A Cu1 Cu2 132.54(8) . . ?
N4A Cu1 S1A 88.39(9) . . ?
N4A Cu1 O12A 92.45(11) . . ?
O12A Cu1 Cu2 40.09(7) . . ?
O12A Cu1 S1A 171.68(9) . . ?
O16A Cu1 Cu2 37.25(7) . . ?
O16A Cu1 S1A 101.37(8) . . ?
O16A Cu1 N4A 169.37(11) . . ?
O16A Cu1 O12A 77.28(10) . . ?
S1B Cu2 Cu1 139.90(3) . . ?
O12A Cu2 Cu1 40.16(7) . . ?
O12A Cu2 S1B 178.36(8) . . ?
O16A Cu2 Cu1 38.20(8) . . ?
O16A Cu2 S1B 101.86(8) . . ?
O16A Cu2 O12A 78.30(10) . . ?
O16A Cu2 N4B 169.55(13) . . ?
N4B Cu2 Cu1 131.35(10) . . ?
N4B Cu2 S1B 88.56(10) . . ?
N4B Cu2 O12A 91.26(12) . . ?
S1C Cu3 Cu4 140.47(3) . . ?
N4C Cu3 Cu4 132.15(8) . . ?
N4C Cu3 S1C 87.38(9) . . ?
N4C Cu3 O12C 92.39(11) . . ?
O12C Cu3 Cu4 39.76(7) . . ?
O12C Cu3 S1C 179.49(9) . . ?
O16C Cu3 Cu4 37.87(7) . . ?
O16C Cu3 S1C 102.61(8) . . ?
O16C Cu3 N4C 169.83(11) . . ?
O16C Cu3 O12C 77.61(10) . . ?
S1D Cu4 Cu3 140.15(3) . . ?
O12C Cu4 Cu3 39.80(7) . . ?
O12C Cu4 S1D 175.89(8) . . ?
O16C Cu4 Cu3 37.98(7) . . ?
O16C Cu4 S1D 102.44(8) . . ?
O16C Cu4 O12C 77.76(10) . . ?
O16C Cu4 N4D 170.01(12) . . ?
N4D Cu4 Cu3 132.36(9) . . ?
N4D Cu4 S1D 87.39(9) . . ?
N4D Cu4 O12C 92.57(11) . . ?
C2A S1A Cu1 93.72(11) . . ?
C2B S1B Cu2 94.97(14) . . ?
C2C S1C Cu3 93.76(11) . . ?
C2D S1D Cu4 93.73(13) . . ?
C2A N1A H1A 118.0 . . ?
C2A N1A C13A 124.0(3) . . ?
C13A N1A H1A 118.0 . . ?
N1A C2A S1A 118.2(3) . . ?
N3A C2A S1A 125.1(3) . . ?
N3A C2A N1A 116.6(3) . . ?
C2A N3A H3A 123.1 . . ?
C2A N3A N4A 113.7(3) . . ?
N4A N3A H3A 123.1 . . ?
N3A N4A Cu1 118.9(2) . . ?
C5A N4A Cu1 125.1(2) . . ?
C5A N4A N3A 116.0(3) . . ?
N4A C5A H5A 116.4 . . ?
N4A C5A C6A 127.2(3) . . ?
C6A C5A H5A 116.4 . . ?
C7A C6A C5A 116.4(3) . . ?
C7A C6A C9A 119.4(3) . . ?
C9A C6A C5A 124.2(3) . . ?
C6A C7A H7A 118.4 . . ?
C8A C7A C6A 123.3(4) . . ?
C8A C7A H7A 118.4 . . ?
C7A C8A C10A 120.8(4) . . ?
C7B C8A C7A 116.6(3) . . ?
C7B C8A C10A 122.6(4) . . ?
C6A C9A C6B 118.2(3) . . ?
O12A C9A C6A 121.0(3) . . ?
O12A C9A C6B 120.8(3) . . ?
C11A C10A C8A 107.9(4) . . ?
C11B C10A C8A 110.2(4) . . ?
C11B C10A C11A 110.9(7) . . ?
C11B C10A C11C 109.0(6) . . ?
C11C C10A C8A 112.0(4) . . ?
C11C C10A C11A 106.8(5) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11B H11D 109.5 . . ?
C10A C11B H11E 109.5 . . ?
C10A C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10A C11C H11G 109.5 . . ?
C10A C11C H11H 109.5 . . ?
C10A C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
Cu2 O12A Cu1 99.75(11) . . ?
C9A O12A Cu1 129.6(2) . . ?
C9A O12A Cu2 130.2(2) . . ?
N1A C13A H13A 108.7 . . ?
N1A C13A H13B 108.7 . . ?
N1A C13A C14A 114.2(4) . . ?
H13A C13A H13B 107.6 . . ?
C14A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
C13A C14A H14A 113.5 . . ?
C15A C14A C13A 133.1(7) . . ?
C15A C14A H14A 113.5 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A H15B 120.0 . . ?
H15A C15A H15B 120.0 . . ?
Cu2 O16A Cu1 104.55(12) . . ?
C17A O16A Cu1 126.8(2) . . ?
C17A O16A Cu2 128.6(2) . . ?
O16A C17A H17A 109.4 . . ?
O16A C17A H17B 109.4 . . ?
O16A C17A C18A 111.0(4) . . ?
H17A C17A H17B 108.0 . . ?
C18A C17A H17A 109.4 . . ?
C18A C17A H17B 109.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C2B N1B H1B 117.0 . . ?
C2B N1B C13B 126.1(4) . . ?
C13B N1B H1B 117.0 . . ?
N1B C2B S1B 120.9(4) . . ?
N1B C2B N3B 118.6(4) . . ?
N3B C2B S1B 120.5(3) . . ?
C2B N3B H3B 119.7 . . ?
C2B N3B N4B 120.7(3) . . ?
N4B N3B H3B 119.7 . . ?
N3B N4B Cu2 115.2(3) . . ?
C5B N4B Cu2 127.2(3) . . ?
C5B N4B N3B 117.5(3) . . ?
N4B C5B H5B 116.8 . . ?
N4B C5B C6B 126.5(3) . . ?
C6B C5B H5B 116.8 . . ?
C9A C6B C5B 123.9(3) . . ?
C7B C6B C9A 119.4(4) . . ?
C7B C6B C5B 116.7(3) . . ?
C8A C7B C6B 123.1(4) . . ?
C8A C7B H7B 118.4 . . ?
C6B C7B H7B 118.4 . . ?
N1B C13B H13C 108.5 . . ?
N1B C13B H13D 108.5 . . ?
N1B C13B C14B 115.2(5) . . ?
H13C C13B H13D 107.5 . . ?
C14B C13B H13C 108.5 . . ?
C14B C13B H13D 108.5 . . ?
C13B C14B H14B 112.2 . . ?
C13B C14B H14C 120.8 . . ?
C15B C14B C13B 136(2) . . ?
C15B C14B H14B 112.2 . . ?
C15E C14B C13B 118.4(19) . . ?
C15E C14B H14C 120.8 . . ?
C14B C15B H15C 120.0 . . ?
C14B C15B H15D 120.0 . . ?
H15C C15B H15D 120.0 . . ?
C14B C15E H15E 120.0 . . ?
C14B C15E H15F 120.0 . . ?
H15E C15E H15F 120.0 . . ?
C2C N1C H1C 117.3 . . ?
C2C N1C C13C 125.3(3) . . ?
C13C N1C H1C 117.3 . . ?
N1C C2C S1C 118.9(3) . . ?
N3C C2C S1C 124.8(3) . . ?
N3C C2C N1C 116.3(3) . . ?
C2C N3C N4C 113.9(3) . . ?
N3C N4C Cu3 120.1(2) . . ?
C5C N4C Cu3 124.6(2) . . ?
C5C N4C N3C 115.3(3) . . ?
N4C C5C H5C 116.0 . . ?
N4C C5C C6C 128.0(3) . . ?
C6C C5C H5C 116.0 . . ?
C7C C6C C5C 116.8(3) . . ?
C7C C6C C9C 118.7(3) . . ?
C9C C6C C5C 124.5(3) . . ?
C6C C7C H7C 118.1 . . ?
C8C C7C C6C 123.9(4) . . ?
C8C C7C H7C 118.1 . . ?
C7C C8C C10C 122.3(4) . . ?
C7C C8C C7D 116.4(3) . . ?
C7D C8C C10C 121.2(4) . . ?
C6C C9C C6D 118.5(3) . . ?
O12C C9C C6C 120.3(3) . . ?
O12C C9C C6D 121.2(3) . . ?
C8C C10C C11F 110.1(4) . . ?
C11D C10C C8C 111.3(4) . . ?
C11D C10C C11F 104.1(5) . . ?
C11E C10C C8C 108.4(4) . . ?
C11E C10C C11D 112.6(6) . . ?
C11E C10C C11F 110.3(5) . . ?
C10C C11D H11J 109.5 . . ?
C10C C11D H11K 109.5 . . ?
C10C C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10C C11E H11M 109.5 . . ?
C10C C11E H11N 109.5 . . ?
C10C C11E H11O 109.5 . . ?
H11M C11E H11N 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C10C C11F H11P 109.5 . . ?
C10C C11F H11Q 109.5 . . ?
C10C C11F H11R 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
Cu4 O12C Cu3 100.44(10) . . ?
C9C O12C Cu3 130.1(2) . . ?
C9C O12C Cu4 129.4(2) . . ?
N1C C13C H13E 109.0 . . ?
N1C C13C H13F 109.0 . . ?
N1C C13C C14C 113.1(4) . . ?
H13E C13C H13F 107.8 . . ?
C14C C13C H13E 109.0 . . ?
C14C C13C H13F 109.0 . . ?
C13C C14C H14D 117.2 . . ?
C15C C14C C13C 125.6(7) . . ?
C15C C14C H14D 117.2 . . ?
C14C C15C H15G 120.0 . . ?
C14C C15C H15H 120.0 . . ?
H15G C15C H15H 120.0 . . ?
Cu4 O16C Cu3 104.15(12) . . ?
C17C O16C Cu3 127.5(2) . . ?
C17C O16C Cu4 125.4(2) . . ?
O16C C17C H17C 109.0 . . ?
O16C C17C H17D 109.0 . . ?
O16C C17C C18C 112.8(3) . . ?
H17C C17C H17D 107.8 . . ?
C18C C17C H17C 109.0 . . ?
C18C C17C H17D 109.0 . . ?
C17C C18C H18D 109.5 . . ?
C17C C18C H18E 109.5 . . ?
C17C C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C2D N1D H1D 116.9 . . ?
C2D N1D C13D 126.2(4) . . ?
C13D N1D H1D 116.9 . . ?
N1D C2D S1D 118.3(3) . . ?
N3D C2D S1D 125.2(3) . . ?
N3D C2D N1D 116.6(3) . . ?
C2D N3D N4D 113.5(3) . . ?
N3D N4D Cu4 120.1(2) . . ?
C5D N4D Cu4 125.9(3) . . ?
C5D N4D N3D 114.0(3) . . ?
N4D C5D H5D 116.9 . . ?
N4D C5D C6D 126.3(3) . . ?
C6D C5D H5D 116.9 . . ?
C9C C6D C5D 124.7(3) . . ?
C7D C6D C9C 119.3(3) . . ?
C7D C6D C5D 116.0(3) . . ?
C8C C7D C6D 123.2(3) . . ?
C8C C7D H7D 118.4 . . ?
C6D C7D H7D 118.4 . . ?
N1D C13D H13G 109.3 . . ?
N1D C13D H13H 109.3 . . ?
N1D C13D C14D 111.8(4) . . ?
H13G C13D H13H 107.9 . . ?
C14D C13D H13G 109.3 . . ?
C14D C13D H13H 109.3 . . ?
C13D C14D H14E 116.0 . . ?
C15D C14D C13D 128.0(7) . . ?
C15D C14D H14E 116.0 . . ?
C14D C15D H15I 120.0 . . ?
C14D C15D H15J 120.0 . . ?
H15I C15D H15J 120.0 . . ?
Cl2 Cl1 O1 59.2(5) . . ?
Cl2 Cl1 O2 129.5(8) . . ?
Cl2 Cl1 O3 124.0(7) . . ?
Cl2 Cl1 O4 57.2(6) . . ?
Cl2 Cl1 O5 84.2(7) . . ?
Cl2 Cl1 O7 57.0(7) . . ?
Cl2 Cl1 O8 46.6(5) . . ?
O1 Cl1 O2 111.5(7) . . ?
O1 Cl1 O3 105.0(7) . . ?
O1 Cl1 O7 32.5(8) . . ?
O1 Cl1 O8 104.0(7) . . ?
O2 Cl1 O7 141.2(9) . . ?
O2 Cl1 O8 125.2(7) . . ?
O3 Cl1 O2 106.5(8) . . ?
O3 Cl1 O7 81.5(8) . . ?
O3 Cl1 O8 102.7(7) . . ?
O4 Cl1 O1 116.2(7) . . ?
O4 Cl1 O2 110.8(7) . . ?
O4 Cl1 O3 106.0(7) . . ?
O4 Cl1 O7 102.7(9) . . ?
O4 Cl1 O8 14.9(7) . . ?
O5 Cl1 O1 83.3(7) . . ?
O5 Cl1 O2 45.9(7) . . ?
O5 Cl1 O3 151.2(9) . . ?
O5 Cl1 O4 94.2(8) . . ?
O5 Cl1 O7 114.4(10) . . ?
O5 Cl1 O8 101.8(7) . . ?
O7 Cl1 O8 87.8(8) . . ?
Cl1 Cl2 O1 79.4(6) . . ?
Cl1 Cl2 O3 34.0(5) . . ?
Cl1 Cl2 O4 80.8(6) . . ?
Cl1 Cl2 O5 56.5(7) . . ?
Cl1 Cl2 O6 146.1(8) . . ?
Cl1 Cl2 O7 86.4(10) . . ?
Cl1 Cl2 O8 101.6(7) . . ?
O1 Cl2 O3 80.0(6) . . ?
O1 Cl2 O5 80.6(7) . . ?
O1 Cl2 O6 90.8(8) . . ?
O1 Cl2 O7 38.8(9) . . ?
O1 Cl2 O8 162.3(8) . . ?
O4 Cl2 O1 159.7(8) . . ?
O4 Cl2 O3 81.1(6) . . ?
O4 Cl2 O5 92.1(8) . . ?
O4 Cl2 O6 108.3(9) . . ?
O4 Cl2 O7 135.3(11) . . ?
O4 Cl2 O8 24.8(8) . . ?
O5 Cl2 O3 90.3(7) . . ?
O5 Cl2 O6 90.1(8) . . ?
O6 Cl2 O3 170.6(7) . . ?
O7 Cl2 O3 65.5(9) . . ?
O7 Cl2 O5 115.7(10) . . ?
O7 Cl2 O6 106.1(10) . . ?
O8 Cl2 O3 91.0(7) . . ?
O8 Cl2 O5 114.9(8) . . ?
O8 Cl2 O6 97.3(8) . . ?
O8 Cl2 O7 123.6(10) . . ?
Cl1 O1 O5 44.4(5) . . ?
Cl2 O1 Cl1 41.4(3) . . ?
Cl2 O1 O5 56.0(5) . . ?
O7 O1 Cl1 85.2(15) . . ?
O7 O1 Cl2 77.0(12) . . ?
O7 O1 O5 127.4(15) . . ?
O5 O2 Cl1 58.6(8) . . ?
Cl1 O3 Cl2 22.0(3) . . ?
Cl2 O4 Cl1 42.1(4) . . ?
O8 O4 Cl1 124(2) . . ?
O8 O4 Cl2 90(2) . . ?
Cl1 O5 Cl2 39.3(4) . . ?
Cl1 O5 O1 52.2(5) . . ?
Cl2 O5 O1 43.3(4) . . ?
O2 O5 Cl1 75.6(11) . . ?
O2 O5 Cl2 114.5(12) . . ?
O2 O5 O1 109.1(12) . . ?
Cl2 O7 Cl1 36.6(4) . . ?
O1 O7 Cl1 62.3(12) . . ?
O1 O7 Cl2 64.2(10) . . ?
Cl2 O8 Cl1 31.8(4) . . ?
O4 O8 Cl1 41.0(16) . . ?
O4 O8 Cl2 65.4(16) . . ?
O9 C1 C2 113.3(17) . 2_675 ?
C2 C1 O9 120.7(17) . . ?
C2 C1 C2 56.1(17) . 2_675 ?
C1 C2 C2 72.8(17) . 2_675 ?
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
Cu1 Cu2 2.9987(6) . ?
Cu1 S1A 2.1937(10) . ?
Cu1 N4A 1.934(3) . ?
Cu1 O12A 1.962(2) . ?
Cu1 O16A 1.916(3) . ?
Cu2 S1B 2.2338(11) . ?
Cu2 O12A 1.959(2) . ?
Cu2 O16A 1.875(2) . ?
Cu2 N4B 1.924(3) . ?
Cu3 Cu4 3.0134(6) . ?
Cu3 S1C 2.2157(10) . ?
Cu3 N4C 1.934(3) . ?
Cu3 O12C 1.961(2) . ?
Cu3 O16C 1.912(2) . ?
Cu4 S1D 2.2212(10) . ?
Cu4 O12C 1.960(2) . ?
Cu4 O16C 1.908(2) . ?
Cu4 N4D 1.932(3) . ?
S1A C2A 1.739(4) . ?
S1B C2B 1.717(4) . ?
S1C C2C 1.755(4) . ?
S1D C2D 1.751(4) . ?
N1A H1A 0.8600 . ?
N1A C2A 1.344(4) . ?
N1A C13A 1.438(5) . ?
C2A N3A 1.325(4) . ?
N3A H3A 0.8600 . ?
N3A N4A 1.377(4) . ?
N4A C5A 1.295(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.452(5) . ?
C6A C7A 1.397(5) . ?
C6A C9A 1.411(5) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.396(5) . ?
C8A C10A 1.544(5) . ?
C8A C7B 1.376(6) . ?
C9A O12A 1.317(4) . ?
C9A C6B 1.423(5) . ?
C10A C11A 1.524(8) . ?
C10A C11B 1.490(8) . ?
C10A C11C 1.520(8) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A C14A 1.483(7) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.178(8) . ?
C15A H15A 0.9300 . ?
C15A H15B 0.9300 . ?
O16A C17A 1.404(4) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C18A 1.474(7) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
N1B H1B 0.8600 . ?
N1B C2B 1.312(5) . ?
N1B C13B 1.449(6) . ?
C2B N3B 1.322(5) . ?
N3B H3B 0.8600 . ?
N3B N4B 1.375(4) . ?
N4B C5B 1.283(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.437(5) . ?
C6B C7B 1.403(5) . ?
C7B H7B 0.9300 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C13B C14B 1.462(10) . ?
C14B H14B 0.9300 . ?
C14B H14C 0.9300 . ?
C14B C15B 1.298(17) . ?
C14B C15E 1.318(18) . ?
C15B H15C 0.9300 . ?
C15B H15D 0.9300 . ?
C15E H15E 0.9300 . ?
C15E H15F 0.9300 . ?
N1C H1C 0.8600 . ?
N1C C2C 1.346(4) . ?
N1C C13C 1.441(5) . ?
C2C N3C 1.306(4) . ?
N3C N4C 1.377(4) . ?
N4C C5C 1.298(4) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.435(5) . ?
C6C C7C 1.412(5) . ?
C6C C9C 1.413(5) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.372(5) . ?
C8C C10C 1.543(6) . ?
C8C C7D 1.385(5) . ?
C9C O12C 1.321(4) . ?
C9C C6D 1.414(5) . ?
C10C C11D 1.516(8) . ?
C10C C11E 1.487(8) . ?
C10C C11F 1.558(7) . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C11E H11M 0.9600 . ?
C11E H11N 0.9600 . ?
C11E H11O 0.9600 . ?
C11F H11P 0.9600 . ?
C11F H11Q 0.9600 . ?
C11F H11R 0.9600 . ?
C13C H13E 0.9700 . ?
C13C H13F 0.9700 . ?
C13C C14C 1.484(7) . ?
C14C H14D 0.9300 . ?
C14C C15C 1.259(9) . ?
C15C H15G 0.9300 . ?
C15C H15H 0.9300 . ?
O16C C17C 1.410(4) . ?
C17C H17C 0.9700 . ?
C17C H17D 0.9700 . ?
C17C C18C 1.493(7) . ?
C18C H18D 0.9600 . ?
C18C H18E 0.9600 . ?
C18C H18F 0.9600 . ?
N1D H1D 0.8600 . ?
N1D C2D 1.347(5) . ?
N1D C13D 1.443(5) . ?
C2D N3D 1.311(5) . ?
N3D N4D 1.385(4) . ?
N4D C5D 1.297(5) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.450(5) . ?
C6D C7D 1.406(5) . ?
C7D H7D 0.9300 . ?
C13D H13G 0.9700 . ?
C13D H13H 0.9700 . ?
C13D C14D 1.484(7) . ?
C14D H14E 0.9300 . ?
C14D C15D 1.226(9) . ?
C15D H15I 0.9300 . ?
C15D H15J 0.9300 . ?
Cl1 Cl2 0.950(5) . ?
Cl1 O1 1.412(9) . ?
Cl1 O2 1.419(10) . ?
Cl1 O3 1.417(10) . ?
Cl1 O4 1.400(9) . ?
Cl1 O5 1.251(12) . ?
Cl1 O7 1.590(16) . ?
Cl1 O8 1.767(13) . ?
Cl2 O1 1.234(9) . ?
Cl2 O3 2.102(11) . ?
Cl2 O4 1.192(10) . ?
Cl2 O5 1.492(11) . ?
Cl2 O6 1.526(12) . ?
Cl2 O7 1.336(12) . ?
Cl2 O8 1.311(10) . ?
O1 O5 1.775(15) . ?
O1 O7 0.858(19) . ?
O2 O5 1.052(16) . ?
O4 O8 0.550(18) . ?
O9 C1 1.389(15) . ?
C1 C2 1.65(3) 2_675 ?
C1 C2 1.341(16) . ?
C2 C2 1.43(4) 2_675 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 O16A C17A -177.5(4) . . . . ?
Cu1 S1A C2A N1A -178.8(3) . . . . ?
Cu1 S1A C2A N3A -1.2(3) . . . . ?
Cu1 N4A C5A C6A 0.7(5) . . . . ?
Cu1 O16A C17A C18A 88.9(5) . . . . ?
Cu2 S1B C2B N1B -179.7(3) . . . . ?
Cu2 S1B C2B N3B 1.2(3) . . . . ?
Cu2 O16A C17A C18A -94.1(5) . . . . ?
Cu2 N4B C5B C6B 3.8(6) . . . . ?
Cu3 S1C C2C N1C 178.3(3) . . . . ?
Cu3 S1C C2C N3C 0.5(3) . . . . ?
Cu3 N4C C5C C6C -0.8(6) . . . . ?
Cu3 O16C C17C C18C -84.2(4) . . . . ?
Cu4 S1D C2D N1D -178.6(3) . . . . ?
Cu4 S1D C2D N3D -0.6(3) . . . . ?
Cu4 O16C C17C C18C 73.5(4) . . . . ?
Cu4 N4D C5D C6D -2.7(5) . . . . ?
S1A C2A N3A N4A -1.1(5) . . . . ?
S1B Cu2 O16A Cu1 -175.66(10) . . . . ?
S1B Cu2 O16A C17A 6.8(4) . . . . ?
S1B C2B N3B N4B -3.3(5) . . . . ?
S1C C2C N3C N4C -1.9(5) . . . . ?
S1D C2D N3D N4D -1.5(5) . . . . ?
N1A C2A N3A N4A 176.5(3) . . . . ?
N1A C13A C14A C15A -172.3(10) . . . . ?
C2A N1A C13A C14A -91.8(5) . . . . ?
C2A N3A N4A Cu1 3.5(4) . . . . ?
C2A N3A N4A C5A -174.9(3) . . . . ?
N3A N4A C5A C6A 179.0(3) . . . . ?
N4A C5A C6A C7A 177.1(4) . . . . ?
N4A C5A C6A C9A -2.3(6) . . . . ?
C5A C6A C7A C8A -178.5(4) . . . . ?
C5A C6A C9A O12A -2.1(5) . . . . ?
C5A C6A C9A C6B 179.1(3) . . . . ?
C6A C7A C8A C10A -178.9(4) . . . . ?
C6A C7A C8A C7B -0.1(6) . . . . ?
C6A C9A O12A Cu1 7.8(5) . . . . ?
C6A C9A O12A Cu2 178.5(2) . . . . ?
C6A C9A C6B C5B 178.9(3) . . . . ?
C6A C9A C6B C7B -1.2(5) . . . . ?
C7A C6A C9A O12A 178.6(3) . . . . ?
C7A C6A C9A C6B -0.2(5) . . . . ?
C7A C8A C10A C11A 71.0(6) . . . . ?
C7A C8A C10A C11B -50.3(7) . . . . ?
C7A C8A C10A C11C -171.7(5) . . . . ?
C7A C8A C7B C6B -1.4(6) . . . . ?
C9A C6A C7A C8A 0.9(6) . . . . ?
C9A C6B C7B C8A 2.0(6) . . . . ?
C10A C8A C7B C6B 177.4(4) . . . . ?
O12A Cu2 O16A Cu1 2.67(12) . . . . ?
O12A Cu2 O16A C17A -174.9(4) . . . . ?
O12A C9A C6B C5B 0.1(6) . . . . ?
O12A C9A C6B C7B -180.0(3) . . . . ?
C13A N1A C2A S1A 5.1(5) . . . . ?
C13A N1A C2A N3A -172.7(4) . . . . ?
N1B C2B N3B N4B 177.5(3) . . . . ?
N1B C13B C14B C15B -19(3) . . . . ?
N1B C13B C14B C15E 21.6(19) . . . . ?
C2B N1B C13B C14B 81.6(7) . . . . ?
C2B N3B N4B Cu2 3.8(5) . . . . ?
C2B N3B N4B C5B -172.7(4) . . . . ?
N3B N4B C5B C6B 179.8(4) . . . . ?
N4B Cu2 O16A Cu1 0.1(8) . . . . ?
N4B Cu2 O16A C17A -177.4(6) . . . . ?
N4B C5B C6B C9A -0.6(7) . . . . ?
N4B C5B C6B C7B 179.4(4) . . . . ?
C5B C6B C7B C8A -178.0(4) . . . . ?
C6B C9A O12A Cu1 -173.4(2) . . . . ?
C6B C9A O12A Cu2 -2.8(5) . . . . ?
C7B C8A C10A C11A -107.7(6) . . . . ?
C7B C8A C10A C11B 131.0(6) . . . . ?
C7B C8A C10A C11C 9.6(7) . . . . ?
C13B N1B C2B S1B 5.6(6) . . . . ?
C13B N1B C2B N3B -175.2(4) . . . . ?
N1C C2C N3C N4C -179.7(3) . . . . ?
N1C C13C C14C C15C 136.4(7) . . . . ?
C2C N1C C13C C14C 100.4(5) . . . . ?
C2C N3C N4C Cu3 2.4(4) . . . . ?
C2C N3C N4C C5C -178.5(3) . . . . ?
N3C N4C C5C C6C -179.9(4) . . . . ?
N4C C5C C6C C7C 178.6(4) . . . . ?
N4C C5C C6C C9C 0.7(6) . . . . ?
C5C C6C C7C C8C -178.1(4) . . . . ?
C5C C6C C9C O12C 1.1(6) . . . . ?
C5C C6C C9C C6D -179.4(3) . . . . ?
C6C C7C C8C C10C 173.0(4) . . . . ?
C6C C7C C8C C7D -2.7(6) . . . . ?
C6C C9C O12C Cu3 -2.6(5) . . . . ?
C6C C9C O12C Cu4 -179.5(2) . . . . ?
C6C C9C C6D C5D 179.6(3) . . . . ?
C6C C9C C6D C7D -2.4(5) . . . . ?
C7C C6C C9C O12C -176.8(3) . . . . ?
C7C C6C C9C C6D 2.7(5) . . . . ?
C7C C8C C10C C11D 26.8(7) . . . . ?
C7C C8C C10C C11E -97.5(6) . . . . ?
C7C C8C C10C C11F 141.7(4) . . . . ?
C7C C8C C7D C6D 3.0(6) . . . . ?
C9C C6C C7C C8C -0.1(6) . . . . ?
C9C C6D C7D C8C -0.5(6) . . . . ?
C10C C8C C7D C6D -172.8(4) . . . . ?
O12C C9C C6D C5D -1.0(5) . . . . ?
O12C C9C C6D C7D 177.0(3) . . . . ?
C13C N1C C2C S1C 8.0(5) . . . . ?
C13C N1C C2C N3C -174.1(4) . . . . ?
N1D C2D N3D N4D 176.5(3) . . . . ?
N1D C13D C14D C15D -117.6(9) . . . . ?
C2D N1D C13D C14D -81.4(6) . . . . ?
C2D N3D N4D Cu4 3.4(4) . . . . ?
C2D N3D N4D C5D -177.6(3) . . . . ?
N3D N4D C5D C6D 178.3(3) . . . . ?
N4D C5D C6D C9C 1.9(6) . . . . ?
N4D C5D C6D C7D -176.1(4) . . . . ?
C5D C6D C7D C8C 177.7(3) . . . . ?
C6D C9C O12C Cu3 177.9(2) . . . . ?
C6D C9C O12C Cu4 1.0(5) . . . . ?
C7D C8C C10C C11D -157.7(5) . . . . ?
C7D C8C C10C C11E 78.0(7) . . . . ?
C7D C8C C10C C11F -42.8(6) . . . . ?
C13D N1D C2D S1D -14.9(6) . . . . ?
C13D N1D C2D N3D 167.0(4) . . . . ?
Cl1 Cl2 O1 O5 57.4(6) . . . . ?
Cl1 Cl2 O1 O7 -97.5(17) . . . . ?
Cl1 Cl2 O4 O8 147(2) . . . . ?
Cl1 Cl2 O5 O1 -83.4(7) . . . . ?
Cl1 Cl2 O5 O2 8.9(12) . . . . ?
Cl1 Cl2 O7 O1 77.5(15) . . . . ?
Cl1 Cl2 O8 O4 -33(2) . . . . ?
Cl1 O1 O5 Cl2 52.8(5) . . . . ?
Cl1 O1 O5 O2 -53.0(12) . . . . ?
Cl1 O1 O7 Cl2 -41.1(4) . . . . ?
Cl1 O2 O5 Cl2 -5.8(8) . . . . ?
Cl1 O2 O5 O1 40.7(7) . . . . ?
Cl1 O4 O8 Cl2 26.2(16) . . . . ?
Cl2 Cl1 O1 O5 -87.2(8) . . . . ?
Cl2 Cl1 O1 O7 75.8(15) . . . . ?
Cl2 Cl1 O2 O5 10.8(14) . . . . ?
Cl2 Cl1 O4 O8 -41(3) . . . . ?
Cl2 Cl1 O5 O1 59.6(5) . . . . ?
Cl2 Cl1 O5 O2 -171.6(11) . . . . ?
Cl2 Cl1 O7 O1 -83.3(14) . . . . ?
Cl2 Cl1 O8 O4 130(3) . . . . ?
Cl2 O1 O5 Cl1 -52.8(5) . . . . ?
Cl2 O1 O5 O2 -105.8(14) . . . . ?
Cl2 O1 O7 Cl1 41.1(4) . . . . ?
Cl2 O4 O8 Cl1 -26.2(16) . . . . ?
O1 Cl1 Cl2 O3 -87.8(8) . . . . ?
O1 Cl1 Cl2 O4 -175.5(8) . . . . ?
O1 Cl1 Cl2 O5 85.7(8) . . . . ?
O1 Cl1 Cl2 O6 75.3(14) . . . . ?
O1 Cl1 Cl2 O7 -38.5(9) . . . . ?
O1 Cl1 Cl2 O8 -162.0(8) . . . . ?
O1 Cl1 O2 O5 -56.3(13) . . . . ?
O1 Cl1 O3 Cl2 62.7(7) . . . . ?
O1 Cl1 O4 Cl2 4.3(8) . . . . ?
O1 Cl1 O4 O8 -37(3) . . . . ?
O1 Cl1 O5 Cl2 -59.6(5) . . . . ?
O1 Cl1 O5 O2 128.8(11) . . . . ?
O1 Cl1 O7 Cl2 83.3(14) . . . . ?
O1 Cl1 O8 Cl2 15.9(7) . . . . ?
O1 Cl1 O8 O4 146(3) . . . . ?
O1 Cl2 O4 Cl1 -13(2) . . . . ?
O1 Cl2 O4 O8 134(2) . . . . ?
O1 Cl2 O5 Cl1 83.4(7) . . . . ?
O1 Cl2 O5 O2 92.4(15) . . . . ?
O1 Cl2 O7 Cl1 -77.5(15) . . . . ?
O1 Cl2 O8 Cl1 -92(3) . . . . ?
O1 Cl2 O8 O4 -125(3) . . . . ?
O2 Cl1 Cl2 O1 -93.5(9) . . . . ?
O2 Cl1 Cl2 O3 178.7(12) . . . . ?
O2 Cl1 Cl2 O4 91.0(10) . . . . ?
O2 Cl1 Cl2 O5 -7.8(10) . . . . ?
O2 Cl1 Cl2 O6 -18.1(17) . . . . ?
O2 Cl1 Cl2 O7 -132.0(12) . . . . ?
O2 Cl1 Cl2 O8 104.5(10) . . . . ?
O2 Cl1 O1 Cl2 124.1(9) . . . . ?
O2 Cl1 O1 O5 36.9(8) . . . . ?
O2 Cl1 O1 O7 -160.1(15) . . . . ?
O2 Cl1 O3 Cl2 -179.0(10) . . . . ?
O2 Cl1 O4 Cl2 -124.3(9) . . . . ?
O2 Cl1 O4 O8 -165(3) . . . . ?
O2 Cl1 O5 Cl2 171.6(11) . . . . ?
O2 Cl1 O5 O1 -128.8(11) . . . . ?
O2 Cl1 O7 Cl2 113.7(14) . . . . ?
O2 Cl1 O7 O1 30(2) . . . . ?
O2 Cl1 O8 Cl2 -113.8(10) . . . . ?
O2 Cl1 O8 O4 17(3) . . . . ?
O3 Cl1 Cl2 O1 87.8(8) . . . . ?
O3 Cl1 Cl2 O4 -87.7(9) . . . . ?
O3 Cl1 Cl2 O5 173.5(10) . . . . ?
O3 Cl1 Cl2 O6 163.1(14) . . . . ?
O3 Cl1 Cl2 O7 49.3(11) . . . . ?
O3 Cl1 Cl2 O8 -74.2(10) . . . . ?
O3 Cl1 O1 Cl2 -121.0(8) . . . . ?
O3 Cl1 O1 O5 151.9(9) . . . . ?
O3 Cl1 O1 O7 -45.2(16) . . . . ?
O3 Cl1 O2 O5 -170.3(12) . . . . ?
O3 Cl1 O4 Cl2 120.5(8) . . . . ?
O3 Cl1 O4 O8 79(3) . . . . ?
O3 Cl1 O5 Cl2 -168.8(17) . . . . ?
O3 Cl1 O5 O1 -109.2(17) . . . . ?
O3 Cl1 O5 O2 20(2) . . . . ?
O3 Cl1 O7 Cl2 -140.5(9) . . . . ?
O3 Cl1 O7 O1 136.2(15) . . . . ?
O3 Cl1 O8 Cl2 125.1(9) . . . . ?
O3 Cl1 O8 O4 -104(3) . . . . ?
O3 Cl2 O1 Cl1 34.5(5) . . . . ?
O3 Cl2 O1 O5 92.0(7) . . . . ?
O3 Cl2 O1 O7 -63.0(16) . . . . ?
O3 Cl2 O4 Cl1 -34.4(5) . . . . ?
O3 Cl2 O4 O8 113(2) . . . . ?
O3 Cl2 O5 Cl1 3.6(6) . . . . ?
O3 Cl2 O5 O1 -79.8(6) . . . . ?
O3 Cl2 O5 O2 12.6(15) . . . . ?
O3 Cl2 O7 Cl1 27.8(6) . . . . ?
O3 Cl2 O7 O1 105.3(16) . . . . ?
O3 Cl2 O8 Cl1 -32.5(5) . . . . ?
O3 Cl2 O8 O4 -66(2) . . . . ?
O4 Cl1 Cl2 O1 175.5(8) . . . . ?
O4 Cl1 Cl2 O3 87.7(9) . . . . ?
O4 Cl1 Cl2 O5 -98.8(9) . . . . ?
O4 Cl1 Cl2 O6 -109.1(15) . . . . ?
O4 Cl1 Cl2 O7 137.0(11) . . . . ?
O4 Cl1 Cl2 O8 13.5(10) . . . . ?
O4 Cl1 O1 Cl2 -4.2(8) . . . . ?
O4 Cl1 O1 O5 -91.4(9) . . . . ?
O4 Cl1 O1 O7 71.6(16) . . . . ?
O4 Cl1 O2 O5 74.9(13) . . . . ?
O4 Cl1 O3 Cl2 -60.9(7) . . . . ?
O4 Cl1 O5 Cl2 56.4(6) . . . . ?
O4 Cl1 O5 O1 115.9(7) . . . . ?
O4 Cl1 O5 O2 -115.2(11) . . . . ?
O4 Cl1 O7 Cl2 -36.0(8) . . . . ?
O4 Cl1 O7 O1 -119.2(14) . . . . ?
O4 Cl1 O8 Cl2 -130(3) . . . . ?
O4 Cl2 O1 Cl1 13(2) . . . . ?
O4 Cl2 O1 O5 70(2) . . . . ?
O4 Cl2 O1 O7 -85(3) . . . . ?
O4 Cl2 O5 Cl1 -77.4(7) . . . . ?
O4 Cl2 O5 O1 -160.9(8) . . . . ?
O4 Cl2 O5 O2 -68.5(15) . . . . ?
O4 Cl2 O7 Cl1 73.0(13) . . . . ?
O4 Cl2 O7 O1 150.5(14) . . . . ?
O4 Cl2 O8 Cl1 33(2) . . . . ?
O5 Cl1 Cl2 O1 -85.7(8) . . . . ?
O5 Cl1 Cl2 O3 -173.5(10) . . . . ?
O5 Cl1 Cl2 O4 98.8(9) . . . . ?
O5 Cl1 Cl2 O6 -10.4(15) . . . . ?
O5 Cl1 Cl2 O7 -124.2(10) . . . . ?
O5 Cl1 Cl2 O8 112.3(8) . . . . ?
O5 Cl1 O1 Cl2 87.2(8) . . . . ?
O5 Cl1 O1 O7 163.0(16) . . . . ?
O5 Cl1 O3 Cl2 166(2) . . . . ?
O5 Cl1 O4 Cl2 -80.3(8) . . . . ?
O5 Cl1 O4 O8 -121(3) . . . . ?
O5 Cl1 O7 Cl2 64.7(10) . . . . ?
O5 Cl1 O7 O1 -18.6(17) . . . . ?
O5 Cl1 O8 Cl2 -70.1(9) . . . . ?
O5 Cl1 O8 O4 60(3) . . . . ?
O5 Cl2 O1 Cl1 -57.4(6) . . . . ?
O5 Cl2 O1 O7 -155.0(18) . . . . ?
O5 Cl2 O4 Cl1 55.6(6) . . . . ?
O5 Cl2 O4 O8 -158(2) . . . . ?
O5 Cl2 O7 Cl1 -49.9(9) . . . . ?
O5 Cl2 O7 O1 27.6(19) . . . . ?
O5 Cl2 O8 Cl1 58.3(8) . . . . ?
O5 Cl2 O8 O4 25(3) . . . . ?
O5 O1 O7 Cl1 14.9(15) . . . . ?
O5 O1 O7 Cl2 -26.2(16) . . . . ?
O6 Cl2 O1 Cl1 -147.4(8) . . . . ?
O6 Cl2 O1 O5 -89.9(8) . . . . ?
O6 Cl2 O1 O7 115.1(17) . . . . ?
O6 Cl2 O4 Cl1 146.3(9) . . . . ?
O6 Cl2 O4 O8 -67(2) . . . . ?
O6 Cl2 O5 Cl1 174.3(8) . . . . ?
O6 Cl2 O5 O1 90.8(8) . . . . ?
O6 Cl2 O5 O2 -176.8(15) . . . . ?
O6 Cl2 O7 Cl1 -148.0(9) . . . . ?
O6 Cl2 O7 O1 -70.4(17) . . . . ?
O6 Cl2 O8 Cl1 151.8(9) . . . . ?
O6 Cl2 O8 O4 118(2) . . . . ?
O7 Cl1 Cl2 O1 38.5(9) . . . . ?
O7 Cl1 Cl2 O3 -49.3(11) . . . . ?
O7 Cl1 Cl2 O4 -137.0(11) . . . . ?
O7 Cl1 Cl2 O5 124.2(10) . . . . ?
O7 Cl1 Cl2 O6 113.8(15) . . . . ?
O7 Cl1 Cl2 O8 -123.5(10) . . . . ?
O7 Cl1 O1 Cl2 -75.8(15) . . . . ?
O7 Cl1 O1 O5 -163.0(16) . . . . ?
O7 Cl1 O2 O5 -73.3(18) . . . . ?
O7 Cl1 O3 Cl2 40.0(9) . . . . ?
O7 Cl1 O4 Cl2 35.9(9) . . . . ?
O7 Cl1 O4 O8 -5(3) . . . . ?
O7 Cl1 O5 Cl2 -49.6(8) . . . . ?
O7 Cl1 O5 O1 9.9(9) . . . . ?
O7 Cl1 O5 O2 138.8(12) . . . . ?
O7 Cl1 O8 Cl2 44.4(9) . . . . ?
O7 Cl1 O8 O4 175(3) . . . . ?
O7 Cl2 O1 Cl1 97.5(17) . . . . ?
O7 Cl2 O1 O5 155.0(18) . . . . ?
O7 Cl2 O4 Cl1 -75.3(15) . . . . ?
O7 Cl2 O4 O8 72(3) . . . . ?
O7 Cl2 O5 Cl1 66.4(12) . . . . ?
O7 Cl2 O5 O1 -17.1(12) . . . . ?
O7 Cl2 O5 O2 75.3(18) . . . . ?
O7 Cl2 O8 Cl1 -93.4(13) . . . . ?
O7 Cl2 O8 O4 -127(2) . . . . ?
O7 O1 O5 Cl1 -22(2) . . . . ?
O7 O1 O5 Cl2 31(2) . . . . ?
O7 O1 O5 O2 -75(2) . . . . ?
O8 Cl1 Cl2 O1 162.0(8) . . . . ?
O8 Cl1 Cl2 O3 74.2(10) . . . . ?
O8 Cl1 Cl2 O4 -13.5(10) . . . . ?
O8 Cl1 Cl2 O5 -112.3(8) . . . . ?
O8 Cl1 Cl2 O6 -122.6(15) . . . . ?
O8 Cl1 Cl2 O7 123.5(10) . . . . ?
O8 Cl1 O1 Cl2 -13.4(6) . . . . ?
O8 Cl1 O1 O5 -100.6(8) . . . . ?
O8 Cl1 O1 O7 62.4(15) . . . . ?
O8 Cl1 O2 O5 70.3(13) . . . . ?
O8 Cl1 O3 Cl2 -45.8(7) . . . . ?
O8 Cl1 O4 Cl2 41(3) . . . . ?
O8 Cl1 O5 Cl2 43.4(5) . . . . ?
O8 Cl1 O5 O1 103.0(7) . . . . ?
O8 Cl1 O5 O2 -128.2(11) . . . . ?
O8 Cl1 O7 Cl2 -37.3(7) . . . . ?
O8 Cl1 O7 O1 -120.6(14) . . . . ?
O8 Cl2 O1 Cl1 95(3) . . . . ?
O8 Cl2 O1 O5 152(3) . . . . ?
O8 Cl2 O1 O7 -3(4) . . . . ?
O8 Cl2 O4 Cl1 -147(2) . . . . ?
O8 Cl2 O5 Cl1 -87.6(9) . . . . ?
O8 Cl2 O5 O1 -171.1(9) . . . . ?
O8 Cl2 O5 O2 -78.7(16) . . . . ?
O8 Cl2 O7 Cl1 101.5(11) . . . . ?
O8 Cl2 O7 O1 179.1(13) . . . . ?
O9 C1 C2 C1 99(3) . . . 2_675 ?
O9 C1 C2 C2 99(3) . . . 2_675 ?
C2 C1 C2 C1 0.000(3) 2_675 . . 2_675 ?
