#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:52:19 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128992.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_7128992
loop_
_publ_author_name
'Singh, Hardeep'
'MacKay, Alyson'
'Sheibany, Nooshin'
'Chen, Fei'
'Mosser, Maëlle'
'Rouet, Pierre-Étienne'
'Rousseau, Frédéric'
'Askari, Mohammad S.'
'Ottenwaelder, Xavier'
_publ_section_title
;
 Intramolecular H-bond stabilization of a primary hydroxylamine in
 salen-type metal complexes.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10403
_journal_page_last               10406
_journal_paper_doi               10.1039/d1cc03077a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 Cu N6 O7 S2, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Cl2 Cu N6 O7 S2'
_chemical_formula_weight         797.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.967(2)
_cell_length_b                   14.103(3)
_cell_length_c                   21.624(4)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.36
_cell_volume                     3239.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      112(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.525
_diffrn_reflns_theta_min         1.741
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0386
_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)+(0.0363P)²+3.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4835
_reflns_number_total             6030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03077a2.cif
_cod_data_source_block           Fei14s_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7128990--7128999.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128992
_shelx_shelxl_version_number     2017/1
_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_min   0.595
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.43379(3) 0.79021(2) 0.77002(2) 0.02047(10) Uani 1 1 d . . . . .
S1 S 0.80490(6) 0.65661(5) 0.83753(4) 0.02444(17) Uani 1 1 d . . . . .
S2 S 0.23522(7) 0.51295(5) 0.70384(4) 0.02442(17) Uani 1 1 d . . . . .
O3 O 0.58459(19) 0.44844(14) 0.77782(11) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.38636(17) 0.75808(13) 0.68238(9) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.50250(17) 0.77229(13) 0.85868(9) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.93676(18) 0.66859(15) 0.84631(10) 0.0322(5) Uani 1 1 d . . . . .
O7 O 0.75789(19) 0.58082(14) 0.86824(10) 0.0300(5) Uani 1 1 d . . . . .
O8 O 0.33179(18) 0.47509(14) 0.67803(10) 0.0285(5) Uani 1 1 d . . . . .
O9 O 0.11478(18) 0.46891(14) 0.69042(10) 0.0284(5) Uani 1 1 d . . . . .
N1A N 0.5317(11) 0.6000(6) 0.7648(4) 0.025(2) Uani 0.58(3) 1 d . U P A 1
N2A N 0.5188(11) 0.5188(6) 0.7829(4) 0.027(2) Uani 0.58(3) 1 d . U P A 1
N1B N 0.4822(14) 0.5871(6) 0.7824(5) 0.017(3) Uani 0.42(3) 1 d . U P A 2
N2B N 0.5675(15) 0.5373(8) 0.7680(5) 0.022(3) Uani 0.42(3) 1 d . U P A 2
N3 N 0.5818(2) 0.86138(15) 0.75886(11) 0.0190(5) Uani 1 1 d . . . . .
N4 N 0.2601(2) 0.76701(16) 0.77648(12) 0.0234(5) Uani 1 1 d . . . . .
N5 N 0.7501(2) 0.75140(18) 0.85921(12) 0.0239(6) Uani 1 1 d . . . . .
H5N H 0.690(3) 0.744(2) 0.8630(16) 0.029 Uiso 1 1 d . U . . .
N6 N 0.2134(2) 0.61967(17) 0.68046(12) 0.0242(6) Uani 1 1 d . . . . .
H6N H 0.272(3) 0.649(2) 0.6779(15) 0.029 Uiso 1 1 d . U . . .
C1 C 0.6285(3) 0.6013(2) 0.72802(16) 0.0356(8) Uani 1 1 d . . . . .
C2 C 0.5845(3) 0.5914(2) 0.66341(15) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.506260 0.560797 0.646166 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6536(3) 0.6258(2) 0.62372(15) 0.0313(7) Uani 1 1 d . . . . .
H3 H 0.623959 0.619170 0.578752 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7656(3) 0.6697(2) 0.64951(16) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.813077 0.694917 0.622079 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8105(3) 0.6780(2) 0.71394(15) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.889304 0.708034 0.730869 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7432(3) 0.6434(2) 0.75459(14) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.7842(3) 0.8440(2) 0.83922(14) 0.0248(6) Uani 1 1 d . . . . .
H7A H 0.829470 0.836045 0.805262 0.030 Uiso 1 1 calc R U . . .
H7AB H 0.841462 0.876154 0.875851 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6689(3) 0.9044(2) 0.81457(13) 0.0238(6) Uani 1 1 d . . . . .
H8A H 0.624931 0.913383 0.848947 0.029 Uiso 1 1 calc R U . . .
H8AB H 0.695064 0.967592 0.802625 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6027(2) 0.88162(19) 0.70483(13) 0.0206(6) Uani 1 1 d . . . . .
H9 H 0.672943 0.921518 0.705698 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5328(2) 0.85109(19) 0.64350(13) 0.0216(6) Uani 1 1 d . . . . .
C11 C 0.5691(3) 0.8849(2) 0.58965(14) 0.0285(7) Uani 1 1 d . . . . .
H11 H 0.638237 0.927353 0.595265 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5076(3) 0.8581(2) 0.52987(15) 0.0323(7) Uani 1 1 d . . . . .
H12 H 0.532561 0.882006 0.493833 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4076(3) 0.7952(2) 0.52198(15) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.365366 0.774800 0.480272 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3691(3) 0.7623(2) 0.57324(14) 0.0280(7) Uani 1 1 d . . . . .
H14 H 0.299953 0.719741 0.566604 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4289(3) 0.78977(19) 0.63503(13) 0.0224(6) Uani 1 1 d . . . . .
C16 C 0.4161(3) 0.5221(3) 0.81832(16) 0.0451(9) Uani 1 1 d . . . . .
C17 C 0.4574(3) 0.5134(3) 0.88305(17) 0.0472(10) Uani 1 1 d . . . . .
H17 H 0.544456 0.519669 0.903342 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3725(3) 0.4957(2) 0.91847(15) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.400701 0.489374 0.963514 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2476(3) 0.4871(2) 0.88946(16) 0.0326(7) Uani 1 1 d . . . . .
H19 H 0.188893 0.476125 0.914400 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2067(3) 0.4941(2) 0.82455(15) 0.0283(7) Uani 1 1 d . . . . .
H20 H 0.119664 0.487057 0.804500 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2905(3) 0.51139(19) 0.78817(14) 0.0250(6) Uani 1 1 d . . . . .
C22 C 0.1121(3) 0.6735(2) 0.69549(15) 0.0271(7) Uani 1 1 d . . . . .
H22A H 0.080568 0.639139 0.728305 0.032 Uiso 1 1 calc R U . . .
H22B H 0.041907 0.678940 0.656733 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1544(3) 0.7719(2) 0.71989(15) 0.0276(7) Uani 1 1 d . . . . .
H23A H 0.179908 0.808076 0.685954 0.033 Uiso 1 1 calc R U . . .
H23B H 0.083304 0.805703 0.730636 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2300(3) 0.7544(2) 0.82929(15) 0.0273(7) Uani 1 1 d . . . . .
H24 H 0.142485 0.751510 0.827159 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3135(3) 0.7441(2) 0.89116(15) 0.0276(7) Uani 1 1 d . . . . .
C26 C 0.2590(3) 0.7227(2) 0.94153(16) 0.0365(8) Uani 1 1 d . . . . .
H26 H 0.170040 0.717679 0.933439 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3309(4) 0.7091(3) 1.00170(17) 0.0429(9) Uani 1 1 d . . . . .
H27 H 0.292814 0.693295 1.035280 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4594(3) 0.7184(2) 1.01355(16) 0.0395(8) Uani 1 1 d . . . . .
H28 H 0.509988 0.709656 1.055715 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5153(3) 0.7400(2) 0.96556(15) 0.0319(7) Uani 1 1 d . . . . .
H29 H 0.604312 0.746409 0.975008 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4447(3) 0.7530(2) 0.90300(14) 0.0250(6) Uani 1 1 d . . . . .
C31A C 0.1877(6) 0.4791(6) 0.5222(3) 0.0616(15) Uani 0.715(6) 1 d D U P B 3
H31A H 0.157133 0.522849 0.550828 0.074 Uiso 0.715(6) 1 calc R U P B 3
H31B H 0.191854 0.414506 0.540624 0.074 Uiso 0.715(6) 1 calc R U P B 3
Cl1A Cl 0.0837(2) 0.47980(13) 0.44700(8) 0.0684(7) Uani 0.715(6) 1 d D . P B 3
Cl2A Cl 0.3368(3) 0.5138(2) 0.51703(12) 0.0986(14) Uani 0.715(6) 1 d D . P B 3
C31B C 0.2398(13) 0.4625(17) 0.5340(10) 0.080(5) Uani 0.285(6) 1 d D U P B 4
H31C H 0.192267 0.402459 0.532115 0.096 Uiso 0.285(6) 1 calc R U P B 4
H31D H 0.229388 0.498481 0.571665 0.096 Uiso 0.285(6) 1 calc R U P B 4
Cl1B Cl 0.1788(16) 0.5252(9) 0.4685(5) 0.189(8) Uani 0.285(6) 1 d D . P B 4
Cl2B Cl 0.3948(5) 0.4370(8) 0.5436(3) 0.096(3) Uani 0.285(6) 1 d D . P B 4
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'
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'
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
O4 Cu1 O5 157.39(8) . . ?
O4 Cu1 N4 90.10(9) . . ?
O5 Cu1 N4 93.09(9) . . ?
O4 Cu1 N3 91.64(9) . . ?
O5 Cu1 N3 93.42(9) . . ?
N4 Cu1 N3 158.66(9) . . ?
O6 S1 O7 120.17(13) . . ?
O6 S1 N5 107.96(13) . . ?
O7 S1 N5 106.75(13) . . ?
O6 S1 C6 105.56(13) . . ?
O7 S1 C6 107.72(13) . . ?
N5 S1 C6 108.21(14) . . ?
O8 S2 O9 120.11(12) . . ?
O8 S2 N6 107.46(13) . . ?
O9 S2 N6 106.87(13) . . ?
O8 S2 C21 107.61(13) . . ?
O9 S2 C21 105.46(13) . . ?
N6 S2 C21 108.98(13) . . ?
C15 O4 Cu1 129.87(18) . . ?
C30 O5 Cu1 128.95(19) . . ?
N2A N1A C1 109.8(11) . . ?
N1A N2A O3 126.7(18) . . ?
N1A N2A C16 107.0(11) . . ?
O3 N2A C16 126.1(10) . . ?
N2B N1B C16 105.7(12) . . ?
N1B N2B O3 126(2) . . ?
N1B N2B C1 105.5(13) . . ?
O3 N2B C1 127.7(12) . . ?
C9 N3 C8 115.4(2) . . ?
C9 N3 Cu1 124.48(19) . . ?
C8 N3 Cu1 119.77(18) . . ?
C24 N4 C23 115.2(2) . . ?
C24 N4 Cu1 123.8(2) . . ?
C23 N4 Cu1 120.76(19) . . ?
C7 N5 S1 121.7(2) . . ?
C7 N5 H5N 119(3) . . ?
S1 N5 H5N 111(3) . . ?
C22 N6 S2 119.3(2) . . ?
C22 N6 H6N 115(2) . . ?
S2 N6 H6N 118(2) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 N1A 115.5(3) . . ?
C6 C1 N1A 119.0(3) . . ?
C2 C1 N2B 115.4(4) . . ?
C6 C1 N2B 120.3(4) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 S1 118.9(2) . . ?
C1 C6 S1 123.2(2) . . ?
N5 C7 C8 111.0(2) . . ?
N5 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N5 C7 H7AB 109.4 . . ?
C8 C7 H7AB 109.4 . . ?
H7A C7 H7AB 108.0 . . ?
N3 C8 C7 111.9(2) . . ?
N3 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N3 C8 H8AB 109.2 . . ?
C7 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
N3 C9 C10 127.3(3) . . ?
N3 C9 H9 116.3 . . ?
C10 C9 H9 116.3 . . ?
C11 C10 C15 119.3(3) . . ?
C11 C10 C9 118.1(3) . . ?
C15 C10 C9 122.6(3) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
O4 C15 C14 118.9(3) . . ?
O4 C15 C10 123.0(3) . . ?
C14 C15 C10 118.0(3) . . ?
C17 C16 C21 120.9(3) . . ?
C17 C16 N1B 120.4(4) . . ?
C21 C16 N1B 112.2(4) . . ?
C17 C16 N2A 114.6(3) . . ?
C21 C16 N2A 122.7(3) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 118.8(3) . . ?
C20 C21 S2 119.1(2) . . ?
C16 C21 S2 122.1(2) . . ?
N6 C22 C23 111.9(2) . . ?
N6 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N6 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 C22 111.0(2) . . ?
N4 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N4 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N4 C24 C25 127.1(3) . . ?
N4 C24 H24 116.5 . . ?
C25 C24 H24 116.5 . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 C24 116.9(3) . . ?
C30 C25 C24 123.5(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
O5 C30 C29 119.1(3) . . ?
O5 C30 C25 123.3(3) . . ?
C29 C30 C25 117.6(3) . . ?
Cl2A C31A Cl1A 110.3(4) . . ?
Cl2A C31A H31A 109.6 . . ?
Cl1A C31A H31A 109.6 . . ?
Cl2A C31A H31B 109.6 . . ?
Cl1A C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
Cl1B C31B Cl2B 113.3(11) . . ?
Cl1B C31B H31C 108.9 . . ?
Cl2B C31B H31C 108.9 . . ?
Cl1B C31B H31D 108.9 . . ?
Cl2B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
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 O4 1.891(2) . ?
Cu1 O5 1.8942(19) . ?
Cu1 N4 1.971(2) . ?
Cu1 N3 1.973(2) . ?
S1 O6 1.421(2) . ?
S1 O7 1.421(2) . ?
S1 N5 1.584(3) . ?
S1 C6 1.762(3) . ?
S2 O8 1.419(2) . ?
S2 O9 1.423(2) . ?
S2 N6 1.587(2) . ?
S2 C21 1.773(3) . ?
O3 N2A 1.248(8) . ?
O3 N2B 1.277(11) . ?
O4 C15 1.306(3) . ?
O5 C30 1.303(3) . ?
N1A N2A 1.23(2) . ?
N1A C1 1.477(15) . ?
N2A C16 1.513(14) . ?
N1B N2B 1.27(3) . ?
N1B C16 1.500(18) . ?
N2B C1 1.52(2) . ?
N3 C9 1.278(3) . ?
N3 C8 1.469(3) . ?
N4 C24 1.278(4) . ?
N4 C23 1.463(4) . ?
N5 C7 1.453(4) . ?
N5 H5N 0.70(3) . ?
N6 C22 1.447(4) . ?
N6 H6N 0.78(3) . ?
C1 C2 1.367(4) . ?
C1 C6 1.381(4) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.508(4) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.424(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(4) . ?
C10 C15 1.405(4) . ?
C11 C12 1.354(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.365(5) . ?
C16 C21 1.378(4) . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.428(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(4) . ?
C25 C30 1.403(4) . ?
C26 C27 1.357(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C31A Cl2A 1.737(7) . ?
C31A Cl1A 1.738(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31B Cl1B 1.662(14) . ?
C31B Cl2B 1.699(14) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
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
_geom_hbond_publ_flag
N5 H5N O5 0.70(3) 2.07(3) 2.729(3) 158(4) . yes
N6 H6N O4 0.78(3) 1.97(3) 2.715(3) 160(3) . yes
