#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316600.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_4316600
loop_
_publ_author_name
'Yunho Lee'
'Dong-Heon Lee'
'Ga Young Park'
'Heather R. Lucas'
'Amy A. Narducci Sarjeant'
'Matthew T. Kieber-Emmons'
'Michael A. Vance'
'Ashley E. Milligan'
'Edward I. Solomon'
'Kenneth D. Karlin'
_publ_section_title
;
 Sulfur Donor Atom Effects on Copper(I)/O2 Chemistry with Thioanisole
 Containing Tetradentate N3S Ligand Leading to μ-1,2-Peroxo-Dicopper(II)
 Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8873
_journal_page_last               8885
_journal_paper_doi               10.1021/ic101041m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H23 Cl Cu N3 O5 S, Cl O4'
_chemical_formula_sum            'C20 H23 Cl2 Cu N3 O9 S'
_chemical_formula_weight         615.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Jan 25 10:42:27 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.939(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4208(10)
_cell_length_b                   10.6886(7)
_cell_length_c                   16.2834(9)
_cell_measurement_reflns_used    6875
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.27
_cell_volume                     2523.1(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      0.0003936312
_diffrn_orient_matrix_UB_12      0.0659970019
_diffrn_orient_matrix_UB_13      0.0046329592
_diffrn_orient_matrix_UB_21      0.0489200288
_diffrn_orient_matrix_UB_22      -0.0006146070
_diffrn_orient_matrix_UB_23      0.0165325307
_diffrn_orient_matrix_UB_31      0.0008696092
_diffrn_orient_matrix_UB_32      0.0069062232
_diffrn_orient_matrix_UB_33      -0.0430389686
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19177
_diffrn_reflns_resolution_max    0.74
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         4.06
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    1.21496
_exptl_absorpt_correction_T_max  0.91726
_exptl_absorpt_correction_T_min  0.81801
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.14628
_exptl_crystal_size_mid          0.08235
_exptl_crystal_size_min          0.03552
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5094
_reflns_number_total             6418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101041m_si_001_3.cif
_cod_data_source_block           x0200
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4316600
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.1 (release 13-01-2006 CrysAlis171 .NET)
(compiled Jan 13 2006,17:25:00)
;
_cell_measurement_resolution_max 0.77
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Yunho Lee'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             yunho@jhu.edu
_jhu_identifying_number          x0200
_jhu_xray_labbook                130
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Ether, Methanol'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.273033(17) 0.75135(2) 0.021691(16) 0.01508(8) Uani 1 1 d . . .
S1 S 0.12093(4) 0.72492(5) -0.10130(4) 0.02018(12) Uani 1 1 d . . .
O1 O 0.25311(11) 0.59738(14) 0.08308(10) 0.0204(3) Uani 1 1 d . . .
H1O H 0.212(2) 0.543(3) 0.0550(18) 0.042(8) Uiso 1 1 d . . .
N1 N 0.34130(12) 0.67232(16) -0.04748(11) 0.0178(4) Uani 1 1 d . . .
N2 N 0.29192(11) 0.91342(15) -0.03826(11) 0.0152(3) Uani 1 1 d . . .
N3 N 0.23403(12) 0.86586(16) 0.09741(11) 0.0183(4) Uani 1 1 d . . .
C1 C 0.34698(16) 0.5489(2) -0.06220(15) 0.0223(4) Uani 1 1 d . . .
H1A H 0.3195 0.4907 -0.0344 0.027 Uiso 1 1 calc R . .
C2 C 0.39171(18) 0.5051(2) -0.11665(16) 0.0300(5) Uani 1 1 d . . .
H2A H 0.3955 0.4178 -0.1258 0.036 Uiso 1 1 calc R . .
C3 C 0.43092(19) 0.5893(2) -0.15763(17) 0.0331(6) Uani 1 1 d . . .
H3A H 0.4616 0.5605 -0.1957 0.040 Uiso 1 1 calc R . .
C4 C 0.42542(17) 0.7162(2) -0.14302(16) 0.0257(5) Uani 1 1 d . . .
H4A H 0.4521 0.7754 -0.1708 0.031 Uiso 1 1 calc R . .
C5 C 0.38025(15) 0.75510(18) -0.08709(14) 0.0177(4) Uani 1 1 d . . .
C6 C 0.37698(14) 0.88895(19) -0.06148(14) 0.0181(4) Uani 1 1 d . . .
H6A H 0.3767 0.9440 -0.1105 0.022 Uiso 1 1 calc R . .
H6B H 0.4326 0.9087 -0.0107 0.022 Uiso 1 1 calc R . .
C7 C 0.30756(15) 1.01422(19) 0.02914(14) 0.0199(4) Uani 1 1 d . . .
H7A H 0.2870 1.0955 -0.0001 0.024 Uiso 1 1 calc R . .
H7B H 0.3743 1.0205 0.0630 0.024 Uiso 1 1 calc R . .
C8 C 0.25531(15) 0.98652(19) 0.09000(13) 0.0190(4) Uani 1 1 d . . .
C9 C 0.23523(18) 1.0795(2) 0.14034(14) 0.0273(5) Uani 1 1 d . . .
H9A H 0.2509 1.1642 0.1346 0.033 Uiso 1 1 calc R . .
C10 C 0.1921(2) 1.0468(2) 0.19888(16) 0.0341(6) Uani 1 1 d . . .
H10A H 0.1789 1.1088 0.2348 0.041 Uiso 1 1 calc R . .
C11 C 0.1680(2) 0.9234(2) 0.20494(16) 0.0338(6) Uani 1 1 d . . .
H11A H 0.1369 0.9000 0.2438 0.041 Uiso 1 1 calc R . .
C12 C 0.18999(16) 0.8349(2) 0.15368(14) 0.0245(5) Uani 1 1 d . . .
H12A H 0.1738 0.7500 0.1579 0.029 Uiso 1 1 calc R . .
C13 C 0.21427(14) 0.94348(19) -0.11899(13) 0.0177(4) Uani 1 1 d . . .
C14 C 0.21995(16) 1.0523(2) -0.16490(15) 0.0244(5) Uani 1 1 d . . .
H14A H 0.2711 1.1070 -0.1419 0.029 Uiso 1 1 calc R . .
C15 C 0.15207(18) 1.0808(2) -0.24299(17) 0.0332(6) Uani 1 1 d . . .
H15A H 0.1566 1.1552 -0.2731 0.040 Uiso 1 1 calc R . .
C16 C 0.07738(18) 1.0019(2) -0.27790(16) 0.0333(6) Uani 1 1 d . . .
H16A H 0.0313 1.0212 -0.3323 0.040 Uiso 1 1 calc R . .
C17 C 0.07027(16) 0.8954(2) -0.23327(15) 0.0273(5) Uani 1 1 d . . .
H17A H 0.0189 0.8413 -0.2573 0.033 Uiso 1 1 calc R . .
C18 C 0.13755(14) 0.86515(19) -0.15293(14) 0.0190(4) Uani 1 1 d . . .
C19 C 0.02885(18) 0.7707(3) -0.06297(18) 0.0342(6) Uani 1 1 d . . .
H19A H -0.0250 0.7957 -0.1128 0.051 Uiso 1 1 calc R . .
H19B H 0.0491 0.8411 -0.0224 0.051 Uiso 1 1 calc R . .
H19C H 0.0124 0.7000 -0.0329 0.051 Uiso 1 1 calc R . .
C20 C 0.32158(17) 0.5351(2) 0.15481(15) 0.0299(5) Uani 1 1 d . . .
H20A H 0.3147 0.4443 0.1468 0.045 Uiso 1 1 calc R . .
H20B H 0.3132 0.5586 0.2098 0.045 Uiso 1 1 calc R . .
H20C H 0.3833 0.5599 0.1565 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.14679(4) 0.33891(5) -0.04963(3) 0.02261(12) Uani 1 1 d . . .
O2 O 0.11467(12) 0.43733(15) -0.00457(11) 0.0322(4) Uani 1 1 d . . .
O3 O 0.14289(13) 0.38455(19) -0.13329(11) 0.0383(4) Uani 1 1 d . . .
O4 O 0.24075(12) 0.31023(16) 0.00172(12) 0.0335(4) Uani 1 1 d . . .
O5 O 0.09039(15) 0.23115(17) -0.05848(14) 0.0443(5) Uani 1 1 d . . .
Cl2 Cl 0.52932(3) 0.82449(4) 0.16723(3) 0.01887(11) Uani 1 1 d . . .
O6 O 0.43683(11) 0.77358(16) 0.14042(11) 0.0286(4) Uani 1 1 d . . .
O7 O 0.56718(11) 0.80578(15) 0.09816(11) 0.0280(4) Uani 1 1 d . . .
O8 O 0.52456(12) 0.95691(14) 0.18237(10) 0.0254(3) Uani 1 1 d . . .
O9 O 0.58547(13) 0.76304(15) 0.24567(11) 0.0320(4) Uani 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14.00 11.00 -1.00 0.0511
14.00 -11.00 -2.00 0.0477
-3.00 -2.00 22.00 0.1460
12.00 1.00 -22.00 0.1340
-2.00 -11.00 -14.00 0.1114
15.00 11.00 -10.00 0.0531
-20.00 1.00 0.00 0.0431
-8.00 -14.00 0.00 0.0542
19.00 -6.00 -11.00 0.0674
2.00 1.00 21.00 0.1370
-6.00 14.00 -2.00 0.0438
8.00 1.00 -23.00 0.1463
21.00 -1.00 -2.00 0.0355
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 Cu1 N1 163.36(7) . . ?
N3 Cu1 O1 93.82(7) . . ?
N1 Cu1 O1 97.79(6) . . ?
N3 Cu1 N2 84.07(7) . . ?
N1 Cu1 N2 84.28(7) . . ?
O1 Cu1 N2 177.89(6) . . ?
N3 Cu1 S1 99.57(5) . . ?
N1 Cu1 S1 91.80(5) . . ?
O1 Cu1 S1 92.57(5) . . ?
N2 Cu1 S1 87.79(5) . . ?
C18 S1 C19 101.10(11) . . ?
C18 S1 Cu1 92.06(7) . . ?
C19 S1 Cu1 108.85(9) . . ?
C20 O1 Cu1 126.09(14) . . ?
C20 O1 H1O 108.7(19) . . ?
Cu1 O1 H1O 119.7(19) . . ?
C1 N1 C5 119.30(18) . . ?
C1 N1 Cu1 126.82(14) . . ?
C5 N1 Cu1 113.74(13) . . ?
C13 N2 C7 111.96(15) . . ?
C13 N2 C6 108.94(15) . . ?
C7 N2 C6 111.86(16) . . ?
C13 N2 Cu1 113.68(12) . . ?
C7 N2 Cu1 105.75(12) . . ?
C6 N2 Cu1 104.43(12) . . ?
C8 N3 C12 119.23(18) . . ?
C8 N3 Cu1 113.77(13) . . ?
C12 N3 Cu1 127.00(15) . . ?
N1 C1 C2 121.6(2) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 121.49(19) . . ?
N1 C5 C6 115.51(17) . . ?
C4 C5 C6 122.86(19) . . ?
C5 C6 N2 110.54(16) . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 110.65(16) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 121.5(2) . . ?
N3 C8 C7 116.69(18) . . ?
C9 C8 C7 121.68(19) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N3 C12 C11 121.7(2) . . ?
N3 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C18 C13 C14 118.94(19) . . ?
C18 C13 N2 122.65(18) . . ?
C14 C13 N2 118.36(18) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 119.2(2) . . ?
C13 C18 S1 123.76(16) . . ?
C17 C18 S1 117.05(17) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 Cl1 O3 110.78(12) . . ?
O5 Cl1 O4 110.30(12) . . ?
O3 Cl1 O4 109.50(11) . . ?
O5 Cl1 O2 109.50(10) . . ?
O3 Cl1 O2 108.75(11) . . ?
O4 Cl1 O2 107.95(10) . . ?
O9 Cl2 O8 110.33(10) . . ?
O9 Cl2 O7 110.35(11) . . ?
O8 Cl2 O7 109.01(9) . . ?
O9 Cl2 O6 109.26(10) . . ?
O8 Cl2 O6 108.54(10) . . ?
O7 Cl2 O6 109.32(10) . . ?
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 N3 1.9712(17) . ?
Cu1 N1 1.9746(17) . ?
Cu1 O1 2.0029(14) . ?
Cu1 N2 2.0573(16) . ?
Cu1 S1 2.5276(6) . ?
S1 C18 1.779(2) . ?
S1 C19 1.803(2) . ?
O1 C20 1.443(3) . ?
O1 H1O 0.86(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.351(3) . ?
N2 C13 1.480(3) . ?
N2 C7 1.498(3) . ?
N2 C6 1.507(2) . ?
N3 C8 1.346(3) . ?
N3 C12 1.354(3) . ?
C1 C2 1.378(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.496(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.389(3) . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.400(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.377(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(3) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 O5 1.4207(17) . ?
Cl1 O3 1.4288(17) . ?
Cl1 O4 1.4375(18) . ?
Cl1 O2 1.4623(16) . ?
Cl2 O9 1.4347(17) . ?
Cl2 O8 1.4428(15) . ?
Cl2 O7 1.4470(15) . ?
Cl2 O6 1.4478(16) . ?
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
N3 Cu1 S1 C18 83.61(8) . . . . ?
N1 Cu1 S1 C18 -84.20(8) . . . . ?
O1 Cu1 S1 C18 177.92(8) . . . . ?
N2 Cu1 S1 C18 0.00(8) . . . . ?
N3 Cu1 S1 C19 -18.86(11) . . . . ?
N1 Cu1 S1 C19 173.33(11) . . . . ?
O1 Cu1 S1 C19 75.45(11) . . . . ?
N2 Cu1 S1 C19 -102.47(10) . . . . ?
N3 Cu1 O1 C20 -92.58(17) . . . . ?
N1 Cu1 O1 C20 75.47(17) . . . . ?
N2 Cu1 O1 C20 -92.7(19) . . . . ?
S1 Cu1 O1 C20 167.64(16) . . . . ?
N3 Cu1 N1 C1 148.9(2) . . . . ?
O1 Cu1 N1 C1 15.10(19) . . . . ?
N2 Cu1 N1 C1 -165.33(19) . . . . ?
S1 Cu1 N1 C1 -77.74(18) . . . . ?
N3 Cu1 N1 C5 -35.4(3) . . . . ?
O1 Cu1 N1 C5 -169.25(15) . . . . ?
N2 Cu1 N1 C5 10.31(15) . . . . ?
S1 Cu1 N1 C5 97.91(15) . . . . ?
N3 Cu1 N2 C13 -98.53(13) . . . . ?
N1 Cu1 N2 C13 93.37(13) . . . . ?
O1 Cu1 N2 C13 -98.4(19) . . . . ?
S1 Cu1 N2 C13 1.34(12) . . . . ?
N3 Cu1 N2 C7 24.69(13) . . . . ?
N1 Cu1 N2 C7 -143.41(13) . . . . ?
O1 Cu1 N2 C7 24.8(19) . . . . ?
S1 Cu1 N2 C7 124.56(12) . . . . ?
N3 Cu1 N2 C6 142.86(13) . . . . ?
N1 Cu1 N2 C6 -25.24(13) . . . . ?
O1 Cu1 N2 C6 143.0(18) . . . . ?
S1 Cu1 N2 C6 -117.27(12) . . . . ?
N1 Cu1 N3 C8 32.4(3) . . . . ?
O1 Cu1 N3 C8 166.68(15) . . . . ?
N2 Cu1 N3 C8 -13.33(15) . . . . ?
S1 Cu1 N3 C8 -100.07(14) . . . . ?
N1 Cu1 N3 C12 -147.4(2) . . . . ?
O1 Cu1 N3 C12 -13.14(19) . . . . ?
N2 Cu1 N3 C12 166.86(19) . . . . ?
S1 Cu1 N3 C12 80.11(18) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
Cu1 N1 C1 C2 175.51(18) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
Cu1 N1 C5 C4 -175.56(18) . . . . ?
C1 N1 C5 C6 -175.37(19) . . . . ?
Cu1 N1 C5 C6 8.6(2) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 175.0(2) . . . . ?
N1 C5 C6 N2 -31.0(3) . . . . ?
C4 C5 C6 N2 153.2(2) . . . . ?
C13 N2 C6 C5 -86.1(2) . . . . ?
C7 N2 C6 C5 149.57(17) . . . . ?
Cu1 N2 C6 C5 35.66(19) . . . . ?
C13 N2 C7 C8 92.85(19) . . . . ?
C6 N2 C7 C8 -144.55(17) . . . . ?
Cu1 N2 C7 C8 -31.46(19) . . . . ?
C12 N3 C8 C9 1.6(3) . . . . ?
Cu1 N3 C8 C9 -178.19(17) . . . . ?
C12 N3 C8 C7 177.61(19) . . . . ?
Cu1 N3 C8 C7 -2.2(2) . . . . ?
N2 C7 C8 N3 23.8(3) . . . . ?
N2 C7 C8 C9 -160.27(19) . . . . ?
N3 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -176.1(2) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C8 N3 C12 C11 -1.3(3) . . . . ?
Cu1 N3 C12 C11 178.46(18) . . . . ?
C10 C11 C12 N3 -0.3(4) . . . . ?
C7 N2 C13 C18 -122.6(2) . . . . ?
C6 N2 C13 C18 113.1(2) . . . . ?
Cu1 N2 C13 C18 -2.9(2) . . . . ?
C7 N2 C13 C14 60.0(2) . . . . ?
C6 N2 C13 C14 -64.2(2) . . . . ?
Cu1 N2 C13 C14 179.81(15) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
N2 C13 C14 C15 176.3(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 1.2(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C14 C13 C18 C17 2.2(3) . . . . ?
N2 C13 C18 C17 -175.10(18) . . . . ?
C14 C13 C18 S1 -179.53(16) . . . . ?
N2 C13 C18 S1 3.2(3) . . . . ?
C16 C17 C18 C13 -1.6(3) . . . . ?
C16 C17 C18 S1 -179.99(19) . . . . ?
C19 S1 C18 C13 108.11(19) . . . . ?
Cu1 S1 C18 C13 -1.56(18) . . . . ?
C19 S1 C18 C17 -73.61(19) . . . . ?
Cu1 S1 C18 C17 176.73(17) . . . . ?
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_scan_number
_diffrn_scan_type
_diffrn_scan_start
_diffrn_scan_end
_diffrn_scan_width
_diffrn_scan_exptime
_diffrn_scan_omega
_diffrn_scan_theta
_diffrn_scan_kappa
_diffrn_scan_phi
_diffrn_scan_omega1
_diffrn_scan_theta1
_diffrn_scan_frames
1 omega -98.00 -48.00 1.00 35.00 - -25.11 -45.00 240.00 0.00 0.00 50
2 omega -5.00 47.00 1.00 35.00 - -25.11 75.00 0.00 0.00 0.00 52
3 omega -48.00 2.00 1.00 35.00 - -25.11 -45.00 0.00 0.00 0.00 50
4 omega 49.00 99.00 1.00 35.00 - 25.88 45.00 240.00 0.00 0.00 50
5 omega -6.00 46.00 1.00 35.00 - 25.88 75.00 120.00 0.00 0.00 52
6 omega 5.00 53.00 1.00 35.00 - 25.88 -45.00 120.00 0.00 0.00 48
7 omega -37.00 2.00 1.00 35.00 - 25.88 -45.00 120.00 0.00 0.00 39
8 omega -3.00 44.00 1.00 35.00 - 25.88 75.00 240.00 0.00 0.00 47
#END Loops that were not found in dictionaries
