#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:43:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063145.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_7063145
loop_
_publ_author_name
'Ni, Tong'
'Zhang, Qin'
'Wang, Xiuyang'
'Xu, Bin'
'Zhou, Shengbin'
'Zhang, Kaiming'
'Jiang, Weidong'
_publ_section_title
;
 Micelle-modulated reactivity of novel copper(ii) complexes with reduced
 l-histidine Schiff bases as mimic carboxylesterases
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8445
_journal_page_last               8453
_journal_paper_doi               10.1039/D4NJ00486H
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H30 Cu2 N6 O6, 2(C2 H6 O S), C7 H8'
_chemical_formula_sum            'C39 H50 Cu2 N6 O8 S2'
_chemical_formula_weight         922.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.727(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6411(15)
_cell_length_b                   13.1656(10)
_cell_length_c                   11.8497(12)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      69.5470
_cell_measurement_theta_min      4.3970
_cell_volume                     2439.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  34.00   1.00    8.00    --  -38.45  77.00-120.00   95
  2  ω    -41.00  -6.00   1.00    8.00    --  -38.45 125.00  60.00   35
  3  ω    107.00 175.00   1.00   15.00    --  103.61  30.00-180.00   68
  4  ω    105.00 177.00   1.00   15.00    --  103.61 125.00  30.00   72
  5  ω    104.00 175.00   1.00   15.00    --  103.61  77.00 -90.00   71
  6  ω     21.00  87.00   1.00   15.00    --  103.61 -94.00  60.00   66
  7  ω    -57.00 -31.00   1.00    8.00    --  -40.20 125.00 -30.00   26
  8  ω    -21.00   5.00   1.00    8.00    --   40.20 -77.00-150.00   26
  9  ω     37.00  87.00   1.00    8.00    --   40.20-125.00-180.00   50
 10  ω     22.00  47.00   1.00   15.00    --  103.61 -94.00 -90.00   25
 11  ω     23.00 101.00   1.00   15.00    --  103.61 -94.00-180.00   78
 12  ω     81.00 106.00   1.00   15.00    --  103.61 -94.00 -90.00   25
 13  ω    149.00 175.00   1.00   15.00    --  103.61  77.00-120.00   26
 14  ω    145.00 176.00   1.00   15.00    --  103.61  77.00 120.00   31
 15  ω     86.00 112.00   1.00   15.00    --  103.61  45.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610140000
_diffrn_orient_matrix_UB_12      -0.0348254000
_diffrn_orient_matrix_UB_13      0.0933831000
_diffrn_orient_matrix_UB_21      -0.0719606000
_diffrn_orient_matrix_UB_22      0.0655972000
_diffrn_orient_matrix_UB_23      -0.0518804000
_diffrn_orient_matrix_UB_31      -0.0285153000
_diffrn_orient_matrix_UB_32      -0.0903991000
_diffrn_orient_matrix_UB_33      -0.0739285000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4448
_diffrn_reflns_point_group_measured_fraction_full 0.643
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0634
_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)+(0.1394P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.244
_reflns_Friedel_fraction_full    0.265
_reflns_Friedel_fraction_max     0.265
_reflns_number_gt                2258
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00486h2.cif
_cod_data_source_block           cu
_cod_depositor_comments
'Adding full bibliography for 7063145--7063146.cif.'
_cod_database_code               7063145
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.787
_shelx_estimated_absorpt_t_min   0.671
_diffrn_oxdiff_digest_frames
;
011399b66582471ed92922cfdebe77f1fb00756577a
;
_diffrn_oxdiff_digest_hkl
;
010c9cb79b9701fb3192ef7757902d29f88cc0
;
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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. Others
 Fixed Sof: H15A(0.5) H15B(0.5) H15C(0.5)
3.a Riding coordinates:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
3.b Ternary CH refined with riding coordinates:
 N1(H1), C10(H10)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C14(H14), C2(H2), C3(H3A), C13(H13), C5(H5), C19(H19), C18(H18),
 C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.42620(4) 0.56617(6) 0.58104(6) 0.04327(17) Uani 1 1 d . . . . .
S1 S 0.53985(16) 0.7920(2) 0.7873(2) 0.0889(7) Uani 1 1 d . . . . .
O3 O 0.5514(2) 0.5545(4) 0.5793(3) 0.0532(10) Uani 1 1 d . . . . .
N2 N 0.3405(3) 0.6781(4) 0.5846(4) 0.0453(12) Uani 1 1 d . . . . .
N3 N 0.2541(4) 0.8030(4) 0.5388(5) 0.0563(14) Uani 1 1 d . . . . .
H3 H 0.2307 0.8513 0.5005 0.068 Uiso 1 1 calc R . . . .
N1 N 0.4230(3) 0.5530(5) 0.7470(4) 0.0507(12) Uani 1 1 d . . . . .
H1 H 0.4414 0.6161 0.7837 0.061 Uiso 1 1 calc R . . . .
O1 O 0.3310(3) 0.4458(3) 0.5961(4) 0.0510(11) Uani 1 1 d . . . . .
O2 O 0.2257(3) 0.4119(4) 0.7120(5) 0.0757(15) Uani 1 1 d . . . . .
C14 C 0.3192(4) 0.7474(4) 0.5072(6) 0.0502(15) Uani 1 1 d . . . . .
H14 H 0.3471 0.7554 0.4389 0.060 Uiso 1 1 calc R . . . .
C1 C 0.6041(4) 0.5288(5) 0.6687(5) 0.0453(13) Uani 1 1 d . . . . .
C2 C 0.6931(4) 0.5394(4) 0.6554(5) 0.0458(15) Uani 1 1 d . . . . .
H2 H 0.7149 0.5644 0.5882 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3314(4) 0.5293(5) 0.7744(5) 0.0473(14) Uani 1 1 d . . . . .
H10 H 0.3292 0.4976 0.8492 0.057 Uiso 1 1 calc R . . . .
C12 C 0.2808(4) 0.6935(4) 0.6720(5) 0.0432(13) Uani 1 1 d . . . . .
C3 C 0.7479(4) 0.5121(6) 0.7432(6) 0.0608(18) Uani 1 1 d . . . . .
H3A H 0.8066 0.5157 0.7323 0.073 Uiso 1 1 calc R . . . .
C6 C 0.5728(4) 0.4901(5) 0.7671(5) 0.0541(16) Uani 1 1 d . . . . .
C8 C 0.4778(4) 0.4672(5) 0.7827(6) 0.0595(17) Uani 1 1 d . . . . .
H8A H 0.4625 0.4074 0.7391 0.071 Uiso 1 1 calc R . . . .
H8B H 0.4676 0.4522 0.8616 0.071 Uiso 1 1 calc R . . . .
C4 C 0.7176(4) 0.4790(7) 0.8483(6) 0.0624(19) Uani 1 1 d . . . . .
O4 O 0.4615(4) 0.7420(6) 0.8457(7) 0.104(2) Uani 1 1 d . . . . .
C13 C 0.2295(4) 0.7701(5) 0.6452(6) 0.0640(18) Uani 1 1 d . . . . .
H13 H 0.1858 0.7966 0.6888 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6290(5) 0.4646(7) 0.8565(6) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.6069 0.4375 0.9226 0.078 Uiso 1 1 calc R . . . .
C9 C 0.2918(4) 0.4562(5) 0.6865(6) 0.0512(16) Uani 1 1 d . . . . .
C11 C 0.2825(4) 0.6304(5) 0.7771(5) 0.0511(15) Uani 1 1 d . . . . .
H11A H 0.2238 0.6158 0.7970 0.061 Uiso 1 1 calc R . . . .
H11B H 0.3068 0.6714 0.8374 0.061 Uiso 1 1 calc R . . . .
C16 C 0.5000 0.1655(10) 0.5000 0.088(4) Uani 1 2 d S T P . .
C15 C 0.5000 0.2772(13) 0.5000 0.131(7) Uani 1 2 d S T P . .
H15A H 0.5292 0.3015 0.4346 0.197 Uiso 0.5 1 d R . . A -1
H15B H 0.5286 0.3015 0.5669 0.197 Uiso 0.5 1 d R . . A -1
H15C H 0.4421 0.3015 0.4985 0.197 Uiso 0.5 1 d R . . A -1
C20 C 0.6246(6) 0.7545(7) 0.8745(8) 0.087(3) Uani 1 1 d . . . . .
H20A H 0.6038 0.7410 0.9489 0.130 Uiso 1 1 d R . . . .
H20B H 0.6665 0.8078 0.8782 0.130 Uiso 1 1 d R . . . .
H20C H 0.6502 0.6942 0.8446 0.130 Uiso 1 1 d R . . . .
C19 C 0.5000 -0.0485(13) 0.5000 0.123(7) Uani 1 2 d S T P . .
H19 H 0.5000 -0.1191 0.5000 0.148 Uiso 1 2 calc RS T P . .
C18 C 0.4224(8) 0.0091(9) 0.5042(14) 0.128(5) Uani 1 1 d . . . . .
H18 H 0.3701 -0.0245 0.5054 0.154 Uiso 1 1 calc R . . . .
C17 C 0.4243(8) 0.1139(11) 0.5066(15) 0.129(5) Uani 1 1 d . . . . .
H17 H 0.3734 0.1499 0.5127 0.155 Uiso 1 1 calc R . . . .
C7 C 0.7772(6) 0.4442(10) 0.9378(7) 0.098(3) Uani 1 1 d . . . . .
H7A H 0.8126 0.3908 0.9090 0.147 Uiso 1 1 d R . . . .
H7B H 0.7452 0.4193 1.0006 0.147 Uiso 1 1 d R . . . .
H7C H 0.8126 0.4999 0.9620 0.147 Uiso 1 1 d R . . . .
C21 C 0.5333(8) 0.9217(9) 0.8345(12) 0.124(5) Uani 1 1 d . . . . .
H21A H 0.4809 0.9513 0.8071 0.185 Uiso 1 1 d R . . . .
H21B H 0.5809 0.9594 0.8061 0.185 Uiso 1 1 d R . . . .
H21C H 0.5344 0.9235 0.9155 0.185 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O3 Cu1 Cu1 39.59(10) 2_656 2_656 ?
O3 Cu1 Cu1 39.07(10) . 2_656 ?
O3 Cu1 O3 77.93(16) 2_656 . ?
O3 Cu1 N2 136.8(2) . . ?
O3 Cu1 N2 102.1(2) 2_656 . ?
O3 Cu1 N1 92.38(16) . . ?
O3 Cu1 N1 166.9(2) 2_656 . ?
O3 Cu1 O1 128.7(2) . . ?
O3 Cu1 O1 98.88(18) 2_656 . ?
N2 Cu1 Cu1 122.21(14) . 2_656 ?
N2 Cu1 O1 94.34(17) . . ?
N1 Cu1 Cu1 131.45(13) . 2_656 ?
N1 Cu1 N2 91.0(2) . . ?
N1 Cu1 O1 80.14(19) . . ?
O1 Cu1 Cu1 125.40(11) . 2_656 ?
O4 S1 C20 102.3(5) . . ?
O4 S1 C21 102.3(5) . . ?
C20 S1 C21 97.5(6) . . ?
Cu1 O3 Cu1 101.34(16) 2_656 . ?
C1 O3 Cu1 131.2(3) . 2_656 ?
C1 O3 Cu1 126.8(3) . . ?
C14 N2 Cu1 130.8(4) . . ?
C14 N2 C12 104.1(5) . . ?
C12 N2 Cu1 124.8(4) . . ?
C14 N3 H3 126.0 . . ?
C14 N3 C13 108.0(6) . . ?
C13 N3 H3 126.0 . . ?
Cu1 N1 H1 110.8 . . ?
C10 N1 Cu1 105.6(3) . . ?
C10 N1 H1 110.8 . . ?
C8 N1 Cu1 109.3(4) . . ?
C8 N1 H1 110.8 . . ?
C8 N1 C10 109.3(5) . . ?
C9 O1 Cu1 109.5(4) . . ?
N2 C14 H14 124.0 . . ?
N3 C14 N2 111.9(6) . . ?
N3 C14 H14 124.0 . . ?
O3 C1 C2 118.2(5) . . ?
C6 C1 O3 121.9(5) . . ?
C6 C1 C2 119.8(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
N1 C10 H10 109.1 . . ?
N1 C10 C9 111.0(5) . . ?
N1 C10 C11 107.5(5) . . ?
C9 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C11 C10 C9 111.0(5) . . ?
N2 C12 C11 121.6(5) . . ?
C13 C12 N2 109.6(5) . . ?
C13 C12 C11 128.7(6) . . ?
C2 C3 H3A 118.9 . . ?
C2 C3 C4 122.1(6) . . ?
C4 C3 H3A 118.9 . . ?
C1 C6 C8 122.4(6) . . ?
C1 C6 C5 120.1(6) . . ?
C5 C6 C8 117.4(6) . . ?
N1 C8 C6 112.1(5) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C3 C4 C7 121.0(7) . . ?
C5 C4 C3 116.6(6) . . ?
C5 C4 C7 121.6(7) . . ?
N3 C13 H13 126.8 . . ?
C12 C13 N3 106.3(6) . . ?
C12 C13 H13 126.8 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
O1 C9 C10 116.8(5) . . ?
O2 C9 O1 125.7(6) . . ?
O2 C9 C10 117.5(6) . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
C12 C11 C10 117.9(5) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.2 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 C15 119.8(8) 2_656 . ?
C17 C16 C17 120.5(15) . 2_656 ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C20 H20A 109.4 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19 122.0 2_656 . ?
C18 C19 H19 122.0 . . ?
C18 C19 C18 116.1(15) . 2_656 ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(12) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 120.9(12) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.4 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S1 C21 H21A 109.3 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 Cu1 3.0217(13) 2_656 ?
Cu1 O3 1.942(4) 2_656 ?
Cu1 O3 1.964(4) . ?
Cu1 N2 1.993(5) . ?
Cu1 N1 1.976(5) . ?
Cu1 O1 2.183(4) . ?
S1 O4 1.560(8) . ?
S1 C20 1.742(10) . ?
S1 C21 1.800(12) . ?
O3 Cu1 1.942(4) 2_656 ?
O3 C1 1.377(7) . ?
N2 C14 1.333(8) . ?
N2 C12 1.417(7) . ?
N3 H3 0.8600 . ?
N3 C14 1.313(8) . ?
N3 C13 1.392(9) . ?
N1 H1 0.9800 . ?
N1 C10 1.506(7) . ?
N1 C8 1.477(9) . ?
O1 C9 1.249(8) . ?
O2 C9 1.229(8) . ?
C14 H14 0.9300 . ?
C1 C2 1.410(8) . ?
C1 C6 1.369(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(9) . ?
C10 H10 0.9800 . ?
C10 C9 1.542(9) . ?
C10 C11 1.536(9) . ?
C12 C13 1.325(9) . ?
C12 C11 1.497(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.407(10) . ?
C6 C8 1.529(9) . ?
C6 C5 1.409(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C5 1.403(10) . ?
C4 C7 1.476(10) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 C15 1.47(2) . ?
C16 C17 1.368(14) . ?
C16 C17 1.368(14) 2_656 ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9600 . ?
C20 H20A 0.9602 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9599 . ?
C19 H19 0.9300 . ?
C19 C18 1.433(16) . ?
C19 C18 1.433(16) 2_656 ?
C18 H18 0.9300 . ?
C18 C17 1.380(17) . ?
C17 H17 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9599 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9601 . ?
