# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2127144'
loop_
_audit_author_name
_audit_author_address
'Ying Li'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        CUST-711
_chemical_formula_moiety         
'C17 H21 Cu N2 O9 S, C18 H18 N12 O6, 3(H2 O), H O'
_chemical_formula_sum            'C35 H67 Cu N14 O29 S'
_chemical_formula_weight         1243.62
_chemical_melting_point          ?
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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   16.0560(15)
_cell_length_b                   19.1390(18)
_cell_length_c                   18.0435(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.123(5)
_cell_angle_gamma                90
_cell_volume                     5421.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    295.21
_cell_measurement_theta_max      63.408
_cell_measurement_theta_min      3.353
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51584
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        63.679
_diffrn_reflns_theta_max         63.678
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      295.21
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6789
_reflns_number_total             8862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.038
_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)+(0.0688P)²+4.7971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_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 O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 N14(H14C)
2.b Free rotating group:
 O16(H16A,H16B), O17(H17A), O18(H18A,H18B), O19(H19)
2.c Rotating group:
 O4(H4A,H4B), O14(H14A,H14B)
2.d Ternary CH refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C25(H25), C26(H26), C27(H27)
2.e Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B)
2.f Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C9(H9), C13(H13), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.50926(3) 0.77969(2) 0.09188(2) 0.03479(14) Uani 1 1 d . . . . .
S1 S 0.83906(5) 0.87615(4) 0.41587(4) 0.0420(2) Uani 1 1 d . . . . .
O1 O 0.91355(12) 0.72853(11) 0.50468(11) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.75406(13) 0.57638(12) 0.42876(13) 0.0426(5) Uani 1 1 d . . . . .
O3 O 0.61213(14) 0.78553(13) 0.17113(13) 0.0502(6) Uani 1 1 d . . . . .
O4 O 0.52187(16) 0.67632(12) 0.08325(13) 0.0543(7) Uani 1 1 d . . . . .
H4A H 0.574281 0.664305 0.079184 0.081 Uiso 1 1 d GR . . . .
H4B H 0.490630 0.660018 0.040181 0.081 Uiso 1 1 d GR . . . .
O5 O 0.70427(14) 0.40043(13) 0.38000(14) 0.0522(6) Uani 1 1 d . . . . .
O6 O 0.81370(17) 0.93558(12) 0.36713(14) 0.0571(7) Uani 1 1 d . . . . .
O7 O 0.32985(15) 0.47978(14) 0.26247(15) 0.0575(7) Uani 1 1 d . . . . .
O8 O 0.37922(15) 0.65083(15) 0.31424(16) 0.0642(8) Uani 1 1 d . . . . .
O9 O 0.92982(16) 0.87708(13) 0.44862(15) 0.0611(7) Uani 1 1 d . . . . .
O10 O 0.26687(14) 0.36751(13) 0.39022(15) 0.0549(6) Uani 1 1 d . . . . .
O11 O 0.63830(14) 0.28467(15) 0.51090(15) 0.0582(7) Uani 1 1 d . . . . .
N1 N 0.50111(15) 0.88439(13) 0.09152(13) 0.0343(6) Uani 1 1 d . . . . .
O12 O 1.01084(14) 0.71606(16) 0.43479(14) 0.0642(8) Uani 1 1 d . . . . .
N2 N 0.66267(16) 0.67006(14) 0.40329(16) 0.0423(7) Uani 1 1 d . . . . .
N3 N 0.35502(16) 0.29406(14) 0.47234(16) 0.0416(6) Uani 1 1 d . . . . .
O13 O 0.78687(19) 0.86658(14) 0.47108(14) 0.0635(7) Uani 1 1 d . . . . .
O14 O 0.42805(18) 0.76198(15) 0.17870(15) 0.0653(7) Uani 1 1 d . . . . .
H14A H 0.373273 0.742515 0.159187 0.098 Uiso 1 1 d GR . . . .
H14B H 0.411206 0.804006 0.198626 0.098 Uiso 1 1 d GR . . . .
N4 N 0.64931(16) 0.58420(15) 0.31987(15) 0.0419(7) Uani 1 1 d . . . . .
N5 N 0.42601(16) 0.38999(15) 0.27176(16) 0.0440(7) Uani 1 1 d . . . . .
N6 N 0.46398(17) 0.49410(15) 0.23851(17) 0.0479(7) Uani 1 1 d . . . . .
N7 N 0.57534(17) 0.35661(15) 0.31535(16) 0.0460(7) Uani 1 1 d . . . . .
N8 N 0.37801(17) 0.30864(15) 0.35696(17) 0.0455(7) Uani 1 1 d . . . . .
N9 N 0.61275(16) 0.46358(15) 0.28860(15) 0.0440(7) Uani 1 1 d . . . . .
N10 N 0.52809(16) 0.28100(15) 0.40639(16) 0.0429(7) Uani 1 1 d . . . . .
N11 N 0.49911(17) 0.61339(15) 0.27521(17) 0.0478(7) Uani 1 1 d . . . . .
N12 N 0.50154(16) 0.25467(16) 0.51860(17) 0.0472(7) Uani 1 1 d . . . . .
N13 N 0.51171(17) 0.69855(16) 0.35996(16) 0.0458(7) Uani 1 1 d . . . . .
O15 O 0.69566(18) 0.73287(19) 0.10687(14) 0.0794(10) Uani 1 1 d . . . . .
C1 C 0.76114(18) 0.80707(16) 0.28821(16) 0.0335(7) Uani 1 1 d . . . . .
H1 H 0.728942 0.847637 0.277702 0.040 Uiso 1 1 calc R . . . .
C2 C 0.86977(18) 0.74026(16) 0.37140(16) 0.0325(7) Uani 1 1 d . . . . .
C3 C 0.74795(18) 0.75206(17) 0.23731(16) 0.0346(7) Uani 1 1 d . . . . .
C4 C 0.82259(17) 0.80180(16) 0.35520(16) 0.0311(6) Uani 1 1 d . . . . .
C5 C 0.69435(19) 0.60697(17) 0.38815(18) 0.0383(7) Uani 1 1 d . . . . .
C6 C 0.42653(19) 0.91421(17) 0.09432(17) 0.0361(7) Uani 1 1 d . . . . .
H6 H 0.379015 0.885650 0.090948 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5693(2) 0.92603(18) 0.09504(18) 0.0409(8) Uani 1 1 d . . . . .
H7 H 0.621948 0.905730 0.095060 0.049 Uiso 1 1 calc R . . . .
C8 C 0.32733(19) 0.32747(17) 0.4048(2) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.79595(19) 0.69183(18) 0.25252(17) 0.0370(7) Uani 1 1 d . . . . .
H9 H 0.788007 0.655256 0.217819 0.044 Uiso 1 1 calc R . . . .
C10 C 0.4167(2) 0.98489(18) 0.10192(18) 0.0410(8) Uani 1 1 d . . . . .
C11 C 0.6379(2) 0.40636(19) 0.33361(19) 0.0436(8) Uani 1 1 d . . . . .
C12 C 0.93681(19) 0.72791(16) 0.44249(18) 0.0368(7) Uani 1 1 d . . . . .
C13 C 0.85563(19) 0.68622(17) 0.31934(17) 0.0371(7) Uani 1 1 d . . . . .
H13 H 0.887071 0.645249 0.329661 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6814(2) 0.75717(19) 0.16490(18) 0.0417(8) Uani 1 1 d . . . . .
C15 C 0.3996(2) 0.45744(19) 0.25830(18) 0.0443(8) Uani 1 1 d . . . . .
C16 C 0.4559(2) 0.6540(2) 0.3163(2) 0.0489(9) Uani 1 1 d . . . . .
C17 C 0.4207(2) 0.24335(17) 0.4678(2) 0.0436(8) Uani 1 1 d . . . . .
H17 H 0.400370 0.195514 0.471827 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5956(2) 0.69459(18) 0.3421(2) 0.0434(8) Uani 1 1 d . . . . .
H18 H 0.611211 0.738708 0.321024 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5804(2) 0.28869(18) 0.3504(2) 0.0471(8) Uani 1 1 d . . . . .
H19A H 0.639295 0.279513 0.374567 0.057 Uiso 1 1 calc R . . . .
H19B H 0.563332 0.253747 0.311220 0.057 Uiso 1 1 calc R . . . .
C20 C 0.58683(19) 0.63495(18) 0.2835(2) 0.0437(8) Uani 1 1 d . . . . .
H20 H 0.598823 0.651162 0.235294 0.052 Uiso 1 1 calc R . . . .
N14 N 0.2699(2) 1.0254(3) 0.0468(2) 0.0730(13) Uani 1 1 d . . . . .
H14C H 0.266927 0.992079 0.014350 0.088 Uiso 1 1 d R . . . .
C21 C 0.69640(19) 0.70999(18) 0.4708(2) 0.0437(8) Uani 1 1 d . . . . .
H21A H 0.701074 0.758540 0.456815 0.052 Uiso 1 1 calc R . . . .
H21B H 0.753293 0.693283 0.492682 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5639(2) 0.27505(17) 0.4816(2) 0.0441(8) Uani 1 1 d . . . . .
C23 C 0.4868(2) 1.02772(19) 0.1028(2) 0.0494(9) Uani 1 1 d . . . . .
H23 H 0.482010 1.075987 0.106271 0.059 Uiso 1 1 calc R . . . .
C24 C 0.5639(2) 0.9972(2) 0.0986(2) 0.0520(9) Uani 1 1 d . . . . .
H24 H 0.611403 1.024848 0.098119 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4404(2) 0.25707(18) 0.3891(2) 0.0432(8) Uani 1 1 d . . . . .
H25 H 0.434228 0.214435 0.358337 0.052 Uiso 1 1 calc R . . . .
C26 C 0.5355(2) 0.45084(19) 0.23213(19) 0.0458(8) Uani 1 1 d . . . . .
H26 H 0.546313 0.452031 0.180681 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5078(2) 0.37713(19) 0.25270(19) 0.0453(8) Uani 1 1 d . . . . .
H27 H 0.502871 0.344755 0.209914 0.054 Uiso 1 1 calc R . . . .
C28 C 0.3329(2) 1.01387(19) 0.1153(2) 0.0505(9) Uani 1 1 d . . . . .
H28A H 0.309935 0.981579 0.147353 0.061 Uiso 1 1 calc R . . . .
H28B H 0.343962 1.057772 0.142480 0.061 Uiso 1 1 calc R . . . .
C29 C 0.6704(2) 0.52110(19) 0.2843(2) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.727753 0.507077 0.308306 0.055 Uiso 1 1 calc R . . . .
H29B H 0.669775 0.530791 0.231441 0.055 Uiso 1 1 calc R . . . .
C30 C 0.3671(2) 0.3343(2) 0.2805(2) 0.0499(9) Uani 1 1 d . . . . .
H30A H 0.309300 0.351451 0.264155 0.060 Uiso 1 1 calc R . . . .
H30B H 0.374600 0.295866 0.247521 0.060 Uiso 1 1 calc R . . . .
C31 C 0.4566(2) 0.5666(2) 0.2163(2) 0.0554(10) Uani 1 1 d . . . . .
H31A H 0.396732 0.578948 0.202687 0.066 Uiso 1 1 calc R . . . .
H31B H 0.480607 0.572806 0.171720 0.066 Uiso 1 1 calc R . . . .
C32 C 0.4838(2) 0.7557(2) 0.4005(2) 0.0535(10) Uani 1 1 d . . . . .
H32A H 0.423347 0.762939 0.381201 0.064 Uiso 1 1 calc R . . . .
H32B H 0.513164 0.797814 0.390440 0.064 Uiso 1 1 calc R . . . .
C33 C 0.1850(2) 1.0467(3) 0.0614(3) 0.0748(13) Uani 1 1 d . . . . .
H33A H 0.183269 1.037078 0.113805 0.090 Uiso 1 1 calc R . . . .
H33B H 0.177196 1.096529 0.052974 0.090 Uiso 1 1 calc R . . . .
C34 C 0.1167(3) 1.0095(3) 0.0123(3) 0.0777(13) Uani 1 1 d . . . . .
H34A H 0.117965 1.020905 -0.039888 0.093 Uiso 1 1 calc R . . . .
H34B H 0.127243 0.959804 0.018882 0.093 Uiso 1 1 calc R . . . .
C35 C 0.0327(3) 1.0242(3) 0.0246(3) 0.0898(16) Uani 1 1 d . . . . .
H35A H 0.018128 1.072527 0.011766 0.108 Uiso 1 1 calc R . . . .
H35B H 0.031695 1.017292 0.077621 0.108 Uiso 1 1 calc R . . . .
O16 O 1.17612(18) 0.66428(18) 0.47858(19) 0.0784(9) Uani 1 1 d . . . . .
H16A H 1.211229 0.692321 0.505165 0.118 Uiso 1 1 d G . . . .
H16B H 1.126797 0.682506 0.469205 0.118 Uiso 1 1 d G . . . .
O17 O 0.2844(2) 0.6874(2) 0.11720(19) 0.0843(10) Uani 1 1 d . . . . .
H17A H 0.298237 0.663400 0.082030 0.126 Uiso 1 1 d G . . . .
O18 O 1.0565(3) 0.6837(3) 0.2941(2) 0.1149(14) Uani 1 1 d . . . . .
H18A H 1.038836 0.687356 0.335253 0.172 Uiso 1 1 d G . . . .
H18B H 1.109491 0.675688 0.308123 0.172 Uiso 1 1 d G . . . .
O19 O 0.1323(4) 0.3745(4) 0.2383(3) 0.165(2) Uani 1 1 d . . . . .
H19 H 0.139661 0.404634 0.205704 0.247 Uiso 1 1 d G . . . .
H17B H 0.260(4) 0.648(3) 0.147(4) 0.15(3) Uiso 1 1 d . . . . .
H14D H 0.289(5) 1.059(4) 0.027(4) 0.16(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.9611(18) 4_575 ?
Cu1 O3 1.948(2) . ?
Cu1 O4 1.998(2) . ?
Cu1 N1 2.008(3) . ?
Cu1 O14 2.264(3) . ?
S1 O6 1.443(2) . ?
S1 O9 1.453(2) . ?
S1 O13 1.442(3) . ?
S1 C4 1.781(3) . ?
O1 Cu1 1.9611(18) 4_676 ?
O1 C12 1.255(4) . ?
O2 C5 1.226(4) . ?
O3 C14 1.263(4) . ?
O4 H4A 0.8902 . ?
O4 H4B 0.8883 . ?
O5 C11 1.214(4) . ?
O7 C15 1.216(4) . ?
O8 C16 1.226(4) . ?
O10 C8 1.221(4) . ?
O11 C22 1.214(4) . ?
N1 C6 1.337(4) . ?
N1 C7 1.345(4) . ?
O12 C12 1.246(4) . ?
N2 C5 1.360(4) . ?
N2 C18 1.449(4) . ?
N2 C21 1.444(4) . ?
N3 C8 1.366(4) . ?
N3 C17 1.448(4) . ?
N3 C21 1.447(4) 3_666 ?
O14 H14A 0.9519 . ?
O14 H14B 0.9436 . ?
N4 C5 1.363(4) . ?
N4 C20 1.450(4) . ?
N4 C29 1.441(4) . ?
N5 C15 1.364(4) . ?
N5 C27 1.447(4) . ?
N5 C30 1.455(4) . ?
N6 C15 1.358(4) . ?
N6 C26 1.439(4) . ?
N6 C31 1.442(5) . ?
N7 C11 1.373(4) . ?
N7 C19 1.441(5) . ?
N7 C27 1.447(4) . ?
N8 C8 1.353(4) . ?
N8 C25 1.439(4) . ?
N8 C30 1.440(5) . ?
N9 C11 1.373(4) . ?
N9 C26 1.451(4) . ?
N9 C29 1.450(4) . ?
N10 C19 1.451(4) . ?
N10 C22 1.363(5) . ?
N10 C25 1.450(4) . ?
N11 C16 1.359(5) . ?
N11 C20 1.445(4) . ?
N11 C31 1.447(5) . ?
N12 C17 1.439(4) . ?
N12 C22 1.372(4) . ?
N12 C32 1.443(5) 3_666 ?
N13 C16 1.362(5) . ?
N13 C18 1.452(4) . ?
N13 C32 1.439(5) . ?
O15 C14 1.211(4) . ?
C1 H1 0.9300 . ?
C1 C3 1.384(4) . ?
C1 C4 1.394(4) . ?
C2 C4 1.398(4) . ?
C2 C12 1.510(4) . ?
C2 C13 1.383(4) . ?
C3 C9 1.382(4) . ?
C3 C14 1.508(4) . ?
C6 H6 0.9300 . ?
C6 C10 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C24 1.368(5) . ?
C9 H9 0.9300 . ?
C9 C13 1.378(4) . ?
C10 C23 1.390(5) . ?
C10 C28 1.521(5) . ?
C13 H13 0.9300 . ?
C17 H17 0.9800 . ?
C17 C25 1.541(5) . ?
C18 H18 0.9800 . ?
C18 C20 1.542(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
N14 H14C 0.8600 . ?
N14 C28 1.441(5) . ?
N14 C33 1.498(5) . ?
N14 H14D 0.82(8) . ?
C21 N3 1.447(4) 3_666 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C26 C27 1.547(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N12 1.443(5) 3_666 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.443(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.439(6) . ?
C35 C35 1.535(9) 3_575 ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8493 . ?
O17 H17A 0.8498 . ?
O17 H17B 1.04(7) . ?
O18 H18A 0.8506 . ?
O18 H18B 0.8497 . ?
O19 H19 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 86.17(9) 4_575 . ?
O1 Cu1 N1 92.17(9) 4_575 . ?
O1 Cu1 O14 94.30(10) 4_575 . ?
O3 Cu1 O1 173.95(10) . 4_575 ?
O3 Cu1 O4 91.71(10) . . ?
O3 Cu1 N1 89.41(10) . . ?
O3 Cu1 O14 91.34(11) . . ?
O4 Cu1 N1 174.51(11) . . ?
O4 Cu1 O14 89.32(11) . . ?
N1 Cu1 O14 96.03(11) . . ?
O6 S1 O9 111.63(16) . . ?
O6 S1 C4 105.58(14) . . ?
O9 S1 C4 105.46(15) . . ?
O13 S1 O6 113.00(17) . . ?
O13 S1 O9 113.54(17) . . ?
O13 S1 C4 106.88(15) . . ?
C12 O1 Cu1 112.74(18) . 4_676 ?
C14 O3 Cu1 122.4(2) . . ?
Cu1 O4 H4A 112.0 . . ?
Cu1 O4 H4B 111.6 . . ?
H4A O4 H4B 102.0 . . ?
C6 N1 Cu1 119.0(2) . . ?
C6 N1 C7 118.2(3) . . ?
C7 N1 Cu1 122.6(2) . . ?
C5 N2 C18 112.6(3) . . ?
C5 N2 C21 123.3(3) . . ?
C21 N2 C18 124.0(3) . . ?
C8 N3 C17 111.6(3) . . ?
C8 N3 C21 122.0(3) . 3_666 ?
C21 N3 C17 122.3(3) 3_666 . ?
Cu1 O14 H14A 115.1 . . ?
Cu1 O14 H14B 112.9 . . ?
H14A O14 H14B 99.1 . . ?
C5 N4 C20 112.3(3) . . ?
C5 N4 C29 122.8(3) . . ?
C29 N4 C20 124.4(3) . . ?
C15 N5 C27 112.5(3) . . ?
C15 N5 C30 121.8(3) . . ?
C27 N5 C30 123.0(3) . . ?
C15 N6 C26 112.8(3) . . ?
C15 N6 C31 123.2(3) . . ?
C26 N6 C31 123.5(3) . . ?
C11 N7 C19 123.3(3) . . ?
C11 N7 C27 112.9(3) . . ?
C19 N7 C27 123.5(3) . . ?
C8 N8 C25 112.8(3) . . ?
C8 N8 C30 123.5(3) . . ?
C25 N8 C30 123.7(3) . . ?
C11 N9 C26 112.5(3) . . ?
C11 N9 C29 121.7(3) . . ?
C29 N9 C26 123.4(3) . . ?
C22 N10 C19 121.1(3) . . ?
C22 N10 C25 112.1(3) . . ?
C25 N10 C19 124.0(3) . . ?
C16 N11 C20 112.2(3) . . ?
C16 N11 C31 122.5(3) . . ?
C20 N11 C31 123.5(3) . . ?
C17 N12 C32 123.9(3) . 3_666 ?
C22 N12 C17 112.7(3) . . ?
C22 N12 C32 123.4(3) . 3_666 ?
C16 N13 C18 111.5(3) . . ?
C16 N13 C32 122.2(3) . . ?
C32 N13 C18 123.7(3) . . ?
C3 C1 H1 119.9 . . ?
C3 C1 C4 120.1(3) . . ?
C4 C1 H1 119.9 . . ?
C4 C2 C12 124.6(3) . . ?
C13 C2 C4 118.9(3) . . ?
C13 C2 C12 116.5(3) . . ?
C1 C3 C14 120.5(3) . . ?
C9 C3 C1 120.1(3) . . ?
C9 C3 C14 119.4(3) . . ?
C1 C4 S1 117.5(2) . . ?
C1 C4 C2 119.7(3) . . ?
C2 C4 S1 122.7(2) . . ?
O2 C5 N2 125.6(3) . . ?
O2 C5 N4 126.0(3) . . ?
N2 C5 N4 108.4(3) . . ?
N1 C6 H6 118.4 . . ?
N1 C6 C10 123.2(3) . . ?
C10 C6 H6 118.4 . . ?
N1 C7 H7 118.9 . . ?
N1 C7 C24 122.2(3) . . ?
C24 C7 H7 118.9 . . ?
O10 C8 N3 125.5(3) . . ?
O10 C8 N8 126.0(3) . . ?
N8 C8 N3 108.5(3) . . ?
C3 C9 H9 120.2 . . ?
C13 C9 C3 119.7(3) . . ?
C13 C9 H9 120.2 . . ?
C6 C10 C23 118.2(3) . . ?
C6 C10 C28 120.0(3) . . ?
C23 C10 C28 121.6(3) . . ?
O5 C11 N7 126.3(3) . . ?
O5 C11 N9 126.1(3) . . ?
N9 C11 N7 107.6(3) . . ?
O1 C12 C2 117.7(3) . . ?
O12 C12 O1 124.8(3) . . ?
O12 C12 C2 117.4(3) . . ?
C2 C13 H13 119.3 . . ?
C9 C13 C2 121.4(3) . . ?
C9 C13 H13 119.3 . . ?
O3 C14 C3 115.3(3) . . ?
O15 C14 O3 124.9(3) . . ?
O15 C14 C3 119.7(3) . . ?
O7 C15 N5 125.3(3) . . ?
O7 C15 N6 126.6(3) . . ?
N6 C15 N5 108.1(3) . . ?
O8 C16 N11 125.4(4) . . ?
O8 C16 N13 125.6(4) . . ?
N11 C16 N13 108.9(3) . . ?
N3 C17 H17 111.3 . . ?
N3 C17 C25 103.3(3) . . ?
N12 C17 N3 115.7(3) . . ?
N12 C17 H17 111.3 . . ?
N12 C17 C25 103.2(3) . . ?
C25 C17 H17 111.3 . . ?
N2 C18 N13 115.1(3) . . ?
N2 C18 H18 111.4 . . ?
N2 C18 C20 103.2(3) . . ?
N13 C18 H18 111.4 . . ?
N13 C18 C20 103.6(3) . . ?
C20 C18 H18 111.4 . . ?
N7 C19 N10 114.2(3) . . ?
N7 C19 H19A 108.7 . . ?
N7 C19 H19B 108.7 . . ?
N10 C19 H19A 108.7 . . ?
N10 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N4 C20 C18 103.3(3) . . ?
N4 C20 H20 111.6 . . ?
N11 C20 N4 115.0(3) . . ?
N11 C20 C18 103.3(3) . . ?
N11 C20 H20 111.6 . . ?
C18 C20 H20 111.6 . . ?
H14C N14 H14D 104.2 . . ?
C28 N14 H14C 113.5 . . ?
C28 N14 C33 113.1(4) . . ?
C28 N14 H14D 104(5) . . ?
C33 N14 H14C 113.5 . . ?
C33 N14 H14D 107(6) . . ?
N2 C21 N3 113.6(3) . 3_666 ?
N2 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
N3 C21 H21A 108.8 3_666 . ?
N3 C21 H21B 108.8 3_666 . ?
H21A C21 H21B 107.7 . . ?
O11 C22 N10 126.3(3) . . ?
O11 C22 N12 125.7(3) . . ?
N10 C22 N12 108.0(3) . . ?
C10 C23 H23 120.6 . . ?
C24 C23 C10 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C7 C24 C23 119.3(3) . . ?
C7 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N8 C25 N10 115.6(3) . . ?
N8 C25 C17 103.2(3) . . ?
N8 C25 H25 111.3 . . ?
N10 C25 C17 103.5(3) . . ?
N10 C25 H25 111.3 . . ?
C17 C25 H25 111.3 . . ?
N6 C26 N9 115.2(3) . . ?
N6 C26 H26 111.4 . . ?
N6 C26 C27 103.4(3) . . ?
N9 C26 H26 111.4 . . ?
N9 C26 C27 103.4(3) . . ?
C27 C26 H26 111.4 . . ?
N5 C27 C26 102.9(3) . . ?
N5 C27 H27 111.6 . . ?
N7 C27 N5 115.4(3) . . ?
N7 C27 C26 103.2(3) . . ?
N7 C27 H27 111.6 . . ?
C26 C27 H27 111.6 . . ?
C10 C28 H28A 108.8 . . ?
C10 C28 H28B 108.8 . . ?
N14 C28 C10 113.9(3) . . ?
N14 C28 H28A 108.8 . . ?
N14 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N4 C29 N9 113.6(3) . . ?
N4 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
N9 C29 H29A 108.8 . . ?
N9 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N5 C30 H30A 108.8 . . ?
N5 C30 H30B 108.8 . . ?
N8 C30 N5 113.8(3) . . ?
N8 C30 H30A 108.8 . . ?
N8 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N6 C31 N11 113.2(3) . . ?
N6 C31 H31A 108.9 . . ?
N6 C31 H31B 108.9 . . ?
N11 C31 H31A 108.9 . . ?
N11 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
N12 C32 H32A 108.7 3_666 . ?
N12 C32 H32B 108.7 3_666 . ?
N13 C32 N12 114.1(3) . 3_666 ?
N13 C32 H32A 108.7 . . ?
N13 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
N14 C33 H33A 109.4 . . ?
N14 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 N14 111.1(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C33 115.1(4) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 C35 110.1(6) . 3_575 ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C35 C35 H35A 109.6 3_575 . ?
C35 C35 H35B 109.6 3_575 . ?
H35A C35 H35B 108.2 . . ?
H16A O16 H16B 109.5 . . ?
H17A O17 H17B 100.4 . . ?
H18A O18 H18B 104.6 . . ?

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 O1 C12 O12 7.2(4) 4_676 . . . ?
Cu1 O1 C12 C2 -174.7(2) 4_676 . . . ?
Cu1 O3 C14 O15 11.4(5) . . . . ?
Cu1 O3 C14 C3 -166.2(2) . . . . ?
Cu1 N1 C6 C10 173.3(2) . . . . ?
Cu1 N1 C7 C24 -176.7(3) . . . . ?
O6 S1 C4 C1 -26.1(3) . . . . ?
O6 S1 C4 C2 152.3(3) . . . . ?
O9 S1 C4 C1 -144.4(2) . . . . ?
O9 S1 C4 C2 34.0(3) . . . . ?
N1 C6 C10 C23 3.4(5) . . . . ?
N1 C6 C10 C28 -171.7(3) . . . . ?
N1 C7 C24 C23 3.6(5) . . . . ?
N2 C18 C20 N4 0.8(3) . . . . ?
N2 C18 C20 N11 120.9(3) . . . . ?
N3 C17 C25 N8 -5.3(3) . . . . ?
N3 C17 C25 N10 115.5(3) . . . . ?
O13 S1 C4 C1 94.5(3) . . . . ?
O13 S1 C4 C2 -87.1(3) . . . . ?
N6 C26 C27 N5 -2.9(3) . . . . ?
N6 C26 C27 N7 -123.3(3) . . . . ?
N9 C26 C27 N5 117.5(3) . . . . ?
N9 C26 C27 N7 -2.9(3) . . . . ?
N12 C17 C25 N8 -126.2(3) . . . . ?
N12 C17 C25 N10 -5.3(3) . . . . ?
N13 C18 C20 N4 -119.6(3) . . . . ?
N13 C18 C20 N11 0.5(3) . . . . ?
C1 C3 C9 C13 1.4(5) . . . . ?
C1 C3 C14 O3 -40.9(4) . . . . ?
C1 C3 C14 O15 141.3(4) . . . . ?
C3 C1 C4 S1 177.3(2) . . . . ?
C3 C1 C4 C2 -1.1(4) . . . . ?
C3 C9 C13 C2 -1.1(5) . . . . ?
C4 C1 C3 C9 -0.3(4) . . . . ?
C4 C1 C3 C14 179.7(3) . . . . ?
C4 C2 C12 O1 62.6(4) . . . . ?
C4 C2 C12 O12 -119.2(4) . . . . ?
C4 C2 C13 C9 -0.4(5) . . . . ?
C5 N2 C18 N13 113.4(3) . . . . ?
C5 N2 C18 C20 1.3(3) . . . . ?
C5 N2 C21 N3 -102.6(3) . . . 3_666 ?
C5 N4 C20 N11 -114.3(3) . . . . ?
C5 N4 C20 C18 -2.6(3) . . . . ?
C5 N4 C29 N9 105.1(3) . . . . ?
C6 N1 C7 C24 -2.4(5) . . . . ?
C6 C10 C23 C24 -2.1(5) . . . . ?
C6 C10 C28 N14 -85.5(5) . . . . ?
C7 N1 C6 C10 -1.2(4) . . . . ?
C8 N3 C17 N12 120.0(3) . . . . ?
C8 N3 C17 C25 8.0(3) . . . . ?
C8 N8 C25 N10 -111.0(3) . . . . ?
C8 N8 C25 C17 1.2(4) . . . . ?
C8 N8 C30 N5 100.8(4) . . . . ?
C9 C3 C14 O3 139.1(3) . . . . ?
C9 C3 C14 O15 -38.6(5) . . . . ?
C10 C23 C24 C7 -1.2(5) . . . . ?
C11 N7 C19 N10 103.7(4) . . . . ?
C11 N7 C27 N5 -112.1(3) . . . . ?
C11 N7 C27 C26 -0.7(4) . . . . ?
C11 N9 C26 N6 117.7(3) . . . . ?
C11 N9 C26 C27 5.7(3) . . . . ?
C11 N9 C29 N4 -109.7(3) . . . . ?
C12 C2 C4 S1 2.7(4) . . . . ?
C12 C2 C4 C1 -178.9(3) . . . . ?
C12 C2 C13 C9 -180.0(3) . . . . ?
C13 C2 C4 S1 -176.9(2) . . . . ?
C13 C2 C4 C1 1.5(4) . . . . ?
C13 C2 C12 O1 -117.8(3) . . . . ?
C13 C2 C12 O12 60.4(4) . . . . ?
C14 C3 C9 C13 -178.6(3) . . . . ?
C15 N5 C27 N7 117.5(3) . . . . ?
C15 N5 C27 C26 5.9(3) . . . . ?
C15 N5 C30 N8 -108.9(4) . . . . ?
C15 N6 C26 N9 -112.8(3) . . . . ?
C15 N6 C26 C27 -0.8(4) . . . . ?
C15 N6 C31 N11 103.5(4) . . . . ?
C16 N11 C20 N4 115.4(3) . . . . ?
C16 N11 C20 C18 3.6(3) . . . . ?
C16 N11 C31 N6 -105.6(4) . . . . ?
C16 N13 C18 N2 -116.5(3) . . . . ?
C16 N13 C18 C20 -4.6(3) . . . . ?
C16 N13 C32 N12 107.3(4) . . . 3_666 ?
C17 N3 C8 O10 172.3(3) . . . . ?
C17 N3 C8 N8 -7.6(4) . . . . ?
C17 N12 C22 O11 -176.3(3) . . . . ?
C17 N12 C22 N10 2.4(4) . . . . ?
C18 N2 C5 O2 176.2(3) . . . . ?
C18 N2 C5 N4 -2.9(4) . . . . ?
C18 N2 C21 N3 81.7(4) . . . 3_666 ?
C18 N13 C16 O8 -173.0(3) . . . . ?
C18 N13 C16 N11 7.0(4) . . . . ?
C18 N13 C32 N12 -92.2(4) . . . 3_666 ?
C19 N7 C11 O5 0.3(5) . . . . ?
C19 N7 C11 N9 178.9(3) . . . . ?
C19 N7 C27 N5 73.2(4) . . . . ?
C19 N7 C27 C26 -175.4(3) . . . . ?
C19 N10 C22 O11 10.6(5) . . . . ?
C19 N10 C22 N12 -168.1(3) . . . . ?
C19 N10 C25 N8 -79.5(4) . . . . ?
C19 N10 C25 C17 168.5(3) . . . . ?
C20 N4 C5 O2 -175.7(3) . . . . ?
C20 N4 C5 N2 3.5(4) . . . . ?
C20 N4 C29 N9 -83.8(4) . . . . ?
C20 N11 C16 O8 173.4(3) . . . . ?
C20 N11 C16 N13 -6.7(4) . . . . ?
C20 N11 C31 N6 90.5(4) . . . . ?
N14 C33 C34 C35 177.2(5) . . . . ?
C21 N2 C5 O2 0.1(5) . . . . ?
C21 N2 C5 N4 -179.0(3) . . . . ?
C21 N2 C18 N13 -70.5(4) . . . . ?
C21 N2 C18 C20 177.3(3) . . . . ?
C21 N3 C8 O10 14.5(5) 3_666 . . . ?
C21 N3 C8 N8 -165.4(3) 3_666 . . . ?
C21 N3 C17 N12 -82.3(4) 3_666 . . . ?
C21 N3 C17 C25 165.7(3) 3_666 . . . ?
C22 N10 C19 N7 -110.6(3) . . . . ?
C22 N10 C25 N8 119.3(3) . . . . ?
C22 N10 C25 C17 7.3(3) . . . . ?
C22 N12 C17 N3 -110.0(3) . . . . ?
C22 N12 C17 C25 2.1(4) . . . . ?
C23 C10 C28 N14 99.6(4) . . . . ?
C25 N8 C8 O10 -176.2(3) . . . . ?
C25 N8 C8 N3 3.7(4) . . . . ?
C25 N8 C30 N5 -83.1(4) . . . . ?
C25 N10 C19 N7 89.9(4) . . . . ?
C25 N10 C22 O11 172.4(3) . . . . ?
C25 N10 C22 N12 -6.3(4) . . . . ?
C26 N6 C15 O7 -174.5(3) . . . . ?
C26 N6 C15 N5 4.5(4) . . . . ?
C26 N6 C31 N11 -85.3(4) . . . . ?
C26 N9 C11 O5 172.3(3) . . . . ?
C26 N9 C11 N7 -6.3(4) . . . . ?
C26 N9 C29 N4 89.0(4) . . . . ?
C27 N5 C15 O7 172.4(3) . . . . ?
C27 N5 C15 N6 -6.6(4) . . . . ?
C27 N5 C30 N8 91.2(4) . . . . ?
C27 N7 C11 O5 -174.4(3) . . . . ?
C27 N7 C11 N9 4.2(4) . . . . ?
C27 N7 C19 N10 -82.2(4) . . . . ?
C28 C10 C23 C24 173.0(3) . . . . ?
C28 N14 C33 C34 -135.9(5) . . . . ?
C29 N4 C5 O2 -3.6(5) . . . . ?
C29 N4 C5 N2 175.5(3) . . . . ?
C29 N4 C20 N11 73.8(4) . . . . ?
C29 N4 C20 C18 -174.5(3) . . . . ?
C29 N9 C11 O5 9.1(5) . . . . ?
C29 N9 C11 N7 -169.5(3) . . . . ?
C29 N9 C26 N6 -79.4(4) . . . . ?
C29 N9 C26 C27 168.6(3) . . . . ?
C30 N5 C15 O7 10.6(5) . . . . ?
C30 N5 C15 N6 -168.4(3) . . . . ?
C30 N5 C27 N7 -80.9(4) . . . . ?
C30 N5 C27 C26 167.4(3) . . . . ?
C30 N8 C8 O10 0.3(5) . . . . ?
C30 N8 C8 N3 -179.8(3) . . . . ?
C30 N8 C25 N10 72.6(4) . . . . ?
C30 N8 C25 C17 -175.2(3) . . . . ?
C31 N6 C15 O7 -2.4(5) . . . . ?
C31 N6 C15 N5 176.6(3) . . . . ?
C31 N6 C26 N9 75.2(4) . . . . ?
C31 N6 C26 C27 -172.9(3) . . . . ?
C31 N11 C16 O8 7.9(5) . . . . ?
C31 N11 C16 N13 -172.2(3) . . . . ?
C31 N11 C20 N4 -79.3(4) . . . . ?
C31 N11 C20 C18 169.0(3) . . . . ?
C32 N12 C17 N3 71.2(4) 3_666 . . . ?
C32 N12 C17 C25 -176.6(3) 3_666 . . . ?
C32 N12 C22 O11 2.4(6) 3_666 . . . ?
C32 N12 C22 N10 -178.9(3) 3_666 . . . ?
C32 N13 C16 O8 -10.4(5) . . . . ?
C32 N13 C16 N11 169.7(3) . . . . ?
C32 N13 C18 N2 81.2(4) . . . . ?
C32 N13 C18 C20 -166.9(3) . . . . ?
C33 N14 C28 C10 173.9(4) . . . . ?
C33 C34 C35 C35 -173.7(6) . . . 3_575 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM:  D-H Bond Without Acceptor O17 --H17B . Please Check 
RESPONSE: This alert is generated because of the hydrogen bonds 
between water molecules.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2127145'
loop_
_audit_author_name
_audit_author_address
'Ying Li'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        CUST-712
_chemical_formula_moiety         'C17 H21 Cu N2 O9 S, C18 H18 N12 O6, 4(H2 O)'
_chemical_formula_sum            'C35 H47 Cu N14 O19 S'
_chemical_formula_weight         1063.46
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   15.5994(18)
_cell_length_b                   16.5057(19)
_cell_length_c                   17.149(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.559(2)
_cell_angle_gamma                90
_cell_volume                     4160.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3669
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23782
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         1.529
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5332
_reflns_number_total             7352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.029
_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)+(0.0541P)²+2.7634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H37A,H37B} of C37, {H35B,H35A} of C35, {H36A,H36B} of C36,
   {H1AA,H1AB} of C1A, {H38A,H38B} of C38, {H34C,H34D} of C34A, {H25A,H25B} of
  C25, {H29A,H29B} of C29, {H31A,H31B} of C31, {H23A,H23B} of C23, {H20A,H20B}
  of C20, {H30A,H30B} of C30, {H32A,H32B} of C32, {H34A,H34B} of C34B, All C(H,
  H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, {H1BA,H1BB} of C1B
2. Restrained distances
 C1A-C1B
 1.568 with sigma of 0.001
 C1B-H1BB
 0.97 with sigma of 0.001
 C1B-H1BA
 0.97 with sigma of 0.001
 C1A-H1BA
 2.11 with sigma of 0.001
 C1A-H1BB
 2.11 with sigma of 0.001
 C38-H34B
 1.2453 with sigma of 0.0001
 C1B-C1A \\sim C37-C1A
 with sigma of 0.001
 C34A-C28 \\sim C28-C1B_$1 \\sim C38-C28 \\sim C34B-C28
 with sigma of 0.001
 C36-C34B_$1 \\sim C36-C35
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C34B \\sim C34A \\sim C37 \\sim C1A \\sim C1B \\sim C35 \\sim C36 \\sim C38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C34A) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C34B) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C34A, C28, C37, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34B, C38, C37, C35, C36, C1B, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H28C(0.5) H28D(0.5) H28A(0.5) H28B(0.5) C34B(0.25) H34A(0.25)
 H34B(0.25) C34A(0.25) H34C(0.25) H34D(0.25) C37(0.25) H37A(0.25) H37B(0.25)
 C1A(0.25) H1AA(0.25) H1AB(0.25) C1B(0.25) H1BA(0.25) H1BB(0.25) C35(0.25)
 H35B(0.25) H35A(0.25) C36(0.25) H36A(0.25) H36B(0.25) C38(0.25) H38A(0.25)
 H38B(0.25)
6.a Riding coordinates:
 C34B(H34A,H34B), C35(H35B,H35A), C36(H36A,H36B)
6.b Free rotating group:
 O13(H13A,H13B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B)
6.c Rotating group:
 O2(H2A,H2B), O11(H11A,H11B)
6.d Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24)
6.e Secondary CH2 refined with riding coordinates:
 N12(H12A,H12B), C20(H20A,H20B), C23(H23A,H23B), C25(H25A,H25B), C28(H28C,
 H28D), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C34A(H34C,H34D), C37(H37A,H37B), C1A(H1AA,H1AB), C38(H38A,H38B)
6.f Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C15(H15), C27(H27), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.45520(3) 0.26863(3) 0.48516(3) 0.03275(14) Uani 1 1 d . . . . .
S1 S 0.92543(6) 0.50488(6) 0.64917(6) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.54092(14) 0.33354(14) 0.57408(14) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.37231(16) 0.36143(14) 0.44491(15) 0.0414(6) Uani 1 1 d . . . . .
H2A H 0.348356 0.376405 0.481830 0.062 Uiso 1 1 d GR . . . .
H2B H 0.325121 0.346808 0.403149 0.062 Uiso 1 1 d GR . . . .
O3 O 1.20828(15) 0.16977(15) 0.68584(16) 0.0415(6) Uani 1 1 d . . . . .
O4 O 1.16922(16) 0.05101(16) 0.33657(16) 0.0442(6) Uani 1 1 d . . . . .
O5 O 0.90474(16) 0.29094(16) 0.87958(15) 0.0428(6) Uani 1 1 d . . . . .
O6 O 0.77460(16) 0.22459(16) 0.82219(16) 0.0461(7) Uani 1 1 d . . . . .
O7 O 1.17918(16) 0.21494(16) 0.48189(16) 0.0450(7) Uani 1 1 d . . . . .
O8 O 0.76250(16) 0.02170(16) 0.25557(16) 0.0457(7) Uani 1 1 d . . . . .
O9 O 0.80324(17) 0.13961(16) 0.61287(17) 0.0480(7) Uani 1 1 d . . . . .
O10 O 0.77145(16) 0.17331(16) 0.40642(17) 0.0501(7) Uani 1 1 d . . . . .
N1 N 0.53132(17) 0.17133(17) 0.53384(17) 0.0326(7) Uani 1 1 d . . . . .
O11 O 0.36210(17) 0.23320(17) 0.56410(19) 0.0553(8) Uani 1 1 d . . . . .
H11A H 0.375182 0.184485 0.585081 0.083 Uiso 1 1 d GR . . . .
H11B H 0.305266 0.228657 0.531964 0.083 Uiso 1 1 d GR . . . .
N2 N 1.03926(18) 0.22413(17) 0.37985(18) 0.0346(7) Uani 1 1 d . . . . .
O12 O 0.88508(19) 0.58303(16) 0.6275(2) 0.0604(8) Uani 1 1 d . . . . .
N3 N 0.87461(19) 0.10963(18) 0.24888(19) 0.0391(7) Uani 1 1 d . . . . .
N4 N 1.05544(19) 0.27477(18) 0.50348(19) 0.0382(7) Uani 1 1 d . . . . .
O13 O 1.11879(18) 0.62574(18) 0.80843(19) 0.0541(7) Uani 1 1 d . . . . .
H13A H 1.082946 0.587741 0.784508 0.081 Uiso 1 1 d G . . . .
H13B H 1.165428 0.618943 0.794141 0.081 Uiso 1 1 d G . . . .
O14 O 0.9503(2) 0.46571(18) 0.5849(2) 0.0651(9) Uani 1 1 d . . . . .
N5 N 1.10124(19) 0.15751(18) 0.75085(19) 0.0396(7) Uani 1 1 d . . . . .
N6 N 1.03719(19) 0.12284(18) 0.27647(18) 0.0381(7) Uani 1 1 d . . . . .
N7 N 0.89290(19) 0.25527(17) 0.4737(2) 0.0377(7) Uani 1 1 d . . . . .
N8 N 0.87512(19) 0.21651(19) 0.34576(19) 0.0405(7) Uani 1 1 d . . . . .
N9 N 0.87731(19) -0.01711(19) 0.20684(18) 0.0399(7) Uani 1 1 d . . . . .
O15 O 0.59825(18) 0.3725(2) 0.47833(16) 0.0693(10) Uani 1 1 d . . . . .
N10 N 0.9137(2) 0.23360(18) 0.6183(2) 0.0405(7) Uani 1 1 d . . . . .
N11 N 1.0773(2) 0.24541(18) 0.6475(2) 0.0407(8) Uani 1 1 d . . . . .
N12 N 0.74958(19) 0.01795(19) 0.4973(2) 0.0444(8) Uani 1 1 d . . . . .
H12A H 0.751576 0.070144 0.484931 0.053 Uiso 1 1 calc R . . . .
H12B H 0.779320 0.012372 0.551196 0.053 Uiso 1 1 calc R . . . .
N13 N 0.9376(2) 0.14740(19) 0.7226(2) 0.0421(8) Uani 1 1 d . . . . .
N14 N 1.0423(2) -0.00535(19) 0.24000(19) 0.0415(8) Uani 1 1 d . . . . .
O16 O 1.00191(18) 0.5063(2) 0.72606(19) 0.0675(9) Uani 1 1 d . . . . .
O17 O 0.2569(2) 0.4077(2) 0.5360(2) 0.0733(9) Uani 1 1 d . . . . .
H17A H 0.239192 0.444849 0.561455 0.110 Uiso 1 1 d G . . . .
H17B H 0.211824 0.399735 0.492217 0.110 Uiso 1 1 d G . . . .
C1 C 0.8049(2) 0.3362(2) 0.74979(19) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.8288(2) 0.2793(2) 0.8223(2) 0.0307(8) Uani 1 1 d . . . . .
C3 C 0.7195(2) 0.3300(2) 0.6890(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.678142 0.292459 0.695891 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8429(2) 0.44019(19) 0.6684(2) 0.0288(7) Uani 1 1 d . . . . .
C5 C 0.6036(2) 0.3644(2) 0.5506(2) 0.0369(9) Uani 1 1 d . . . . .
C6 C 0.8669(2) 0.39246(19) 0.7391(2) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.924028 0.397918 0.779195 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6130(2) 0.0502(2) 0.5286(2) 0.0341(8) Uani 1 1 d . . . . .
C8 C 1.1361(2) 0.1881(2) 0.6935(2) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.7575(2) 0.4332(2) 0.6085(2) 0.0318(8) Uani 1 1 d . . . . .
H9 H 0.742184 0.465442 0.561322 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6945(2) 0.3779(2) 0.6189(2) 0.0292(7) Uani 1 1 d . . . . .
C11 C 1.0990(2) 0.2360(2) 0.4576(2) 0.0353(8) Uani 1 1 d . . . . .
C12 C 0.5616(2) 0.1165(2) 0.4915(2) 0.0354(8) Uani 1 1 d . . . . .
H12 H 0.547337 0.123449 0.434700 0.042 Uiso 1 1 calc R . . . .
C13 C 0.8314(2) 0.0360(2) 0.2395(2) 0.0386(9) Uani 1 1 d . . . . .
C14 C 1.0907(2) 0.0553(2) 0.2894(2) 0.0383(9) Uani 1 1 d . . . . .
C15 C 0.5536(2) 0.1609(2) 0.6157(2) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.533833 0.199063 0.645760 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9549(2) 0.2674(2) 0.3676(2) 0.0397(9) Uani 1 1 d . . . . .
H16 H 0.947363 0.312184 0.328263 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9646(2) 0.2986(2) 0.4548(2) 0.0375(9) Uani 1 1 d . . . . .
H17 H 0.956375 0.357432 0.455430 0.045 Uiso 1 1 calc R . . . .
C18 C 0.8396(2) 0.2112(2) 0.4082(2) 0.0377(9) Uani 1 1 d . . . . .
C19 C 0.9486(2) 0.1099(2) 0.2147(2) 0.0396(9) Uani 1 1 d . . . . .
H19 H 0.936896 0.147336 0.167989 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8493(2) -0.1000(2) 0.1867(2) 0.0433(9) Uani 1 1 d . . . . .
H20A H 0.857479 -0.113997 0.134742 0.052 Uiso 1 1 calc R . . . .
H20B H 0.784953 -0.104542 0.178955 0.052 Uiso 1 1 calc R . . . .
C21 C 1.0176(2) 0.1977(2) 0.7483(2) 0.0398(9) Uani 1 1 d . . . . .
H21 H 1.024324 0.225477 0.800504 0.048 Uiso 1 1 calc R . . . .
C22 C 0.9521(2) 0.0210(2) 0.1883(2) 0.0405(9) Uani 1 1 d . . . . .
H22 H 0.944486 0.016852 0.129308 0.049 Uiso 1 1 calc R . . . .
C23 C 0.8320(2) 0.1822(2) 0.2645(2) 0.0440(9) Uani 1 1 d . . . . .
H23A H 0.769058 0.170207 0.257766 0.053 Uiso 1 1 calc R . . . .
H23B H 0.832175 0.222415 0.223293 0.053 Uiso 1 1 calc R . . . .
C24 C 1.0009(2) 0.2587(2) 0.6758(2) 0.0395(9) Uani 1 1 d . . . . .
H24 H 0.999039 0.314669 0.694276 0.047 Uiso 1 1 calc R . . . .
C25 C 1.0704(2) 0.2005(2) 0.3122(2) 0.0408(9) Uani 1 1 d . . . . .
H25A H 1.051362 0.241414 0.269155 0.049 Uiso 1 1 calc R . . . .
H25B H 1.136420 0.199336 0.332225 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8773(2) 0.1698(2) 0.6479(3) 0.0410(9) Uani 1 1 d . . . . .
O18 O 1.1056(2) 0.3800(3) 0.8126(3) 0.0944(12) Uani 1 1 d . . . . .
H18A H 1.162745 0.372200 0.828666 0.142 Uiso 1 1 d G . . . .
H18B H 1.097215 0.421502 0.781705 0.142 Uiso 1 1 d G . . . .
C27 C 0.6333(2) 0.0403(2) 0.6130(3) 0.0449(10) Uani 1 1 d . . . . .
H27 H 0.666420 -0.004534 0.639650 0.054 Uiso 1 1 calc R . . . .
C28 C 0.7982(2) -0.0287(2) 0.4517(2) 0.0417(9) Uani 1 1 d D U . . .
H28C H 0.759969 -0.030024 0.394004 0.050 Uiso 0.5 1 calc R . P A 2
H28D H 0.803687 -0.084023 0.471889 0.050 Uiso 0.5 1 calc R . P A 2
H28A H 0.769227 -0.022012 0.392498 0.050 Uiso 0.5 1 calc R . P B -2
H28B H 0.799102 -0.085878 0.465040 0.050 Uiso 0.5 1 calc R . P B -2
C29 C 1.0991(2) 0.2974(2) 0.5891(2) 0.0413(9) Uani 1 1 d . . . . .
H29A H 1.164481 0.296897 0.601337 0.050 Uiso 1 1 calc R . . . .
H29B H 1.081560 0.352413 0.596776 0.050 Uiso 1 1 calc R . . . .
C30 C 0.6530(2) -0.0049(2) 0.4807(3) 0.0421(9) Uani 1 1 d . . . . .
H30A H 0.649381 -0.060676 0.497236 0.051 Uiso 1 1 calc R . . . .
H30B H 0.619352 -0.000267 0.422012 0.051 Uiso 1 1 calc R . . . .
C31 C 0.8650(2) 0.2758(2) 0.5438(3) 0.0433(10) Uani 1 1 d . . . . .
H31A H 0.873045 0.333560 0.553872 0.052 Uiso 1 1 calc R . . . .
H31B H 0.800630 0.264033 0.529713 0.052 Uiso 1 1 calc R . . . .
C32 C 1.0816(3) -0.0823(2) 0.2296(3) 0.0459(10) Uani 1 1 d . . . . .
H32A H 1.058686 -0.097096 0.171477 0.055 Uiso 1 1 calc R . . . .
H32B H 1.147036 -0.076022 0.245214 0.055 Uiso 1 1 calc R . . . .
C33 C 0.6043(2) 0.0967(2) 0.6572(2) 0.0451(10) Uani 1 1 d . . . . .
H33 H 0.618688 0.091578 0.714144 0.054 Uiso 1 1 calc R . . . .
O19 O 0.6453(3) -0.0195(3) 0.0920(3) 0.1109(14) Uani 1 1 d . . . . .
H19A H 0.624558 -0.034543 0.129597 0.166 Uiso 1 1 d G . . . .
H19B H 0.598289 -0.008627 0.050746 0.166 Uiso 1 1 d G . . . .
C34B C 0.8935(3) -0.0004(4) 0.4553(2) 0.036(2) Uani 0.25 1 d D U P C 2
H34A H 0.918454 0.024470 0.509420 0.044 Uiso 0.25 1 d R . P C -2
H34B H 0.883314 0.040850 0.412850 0.044 Uiso 0.25 1 d DR . P C -2
C34A C 0.8985(4) -0.0075(10) 0.4980(10) 0.0323(17) Uani 0.25 1 d D U P C -1
H34C H 0.916482 -0.025349 0.555125 0.039 Uiso 0.25 1 calc R . P C -1
H34D H 0.908101 0.050505 0.497161 0.039 Uiso 0.25 1 calc R . P C -1
C37 C 0.9538(8) -0.0524(14) 0.4518(14) 0.035(2) Uani 0.25 1 d D U P C -1
H37A H 0.942720 -0.027656 0.398010 0.042 Uiso 0.25 1 calc R . P C -1
H37B H 0.934317 -0.108448 0.443309 0.042 Uiso 0.25 1 calc R . P C -1
C1A C 1.0579(7) -0.0486(5) 0.5028(9) 0.038(2) Uani 0.25 1 d D U P C -1
H1AA H 1.090509 -0.083782 0.477076 0.045 Uiso 0.25 1 calc R . P C -1
H1AB H 1.067613 -0.068924 0.558211 0.045 Uiso 0.25 1 calc R . P C -1
C1B C 1.0981(3) 0.0391(5) 0.5090(8) 0.036(3) Uani 0.25 1 d D U P C -1
H1BA H 1.079(4) 0.0645(16) 0.4549(11) 0.054 Uiso 0.25 1 d DR . P D -1
H1BB H 1.062(2) 0.0765(8) 0.529(3) 0.054 Uiso 0.25 1 d DR . P E -1
C35 C 0.9512(9) 0.0015(8) 0.5422(9) 0.030(2) Uani 0.25 1 d D U P C -2
H35B H 0.926145 0.018146 0.584367 0.036 Uiso 0.25 1 d R . P C 1
H35A H 0.970005 -0.054784 0.550907 0.036 Uiso 0.25 1 d R . P C 1
C36 C 1.0420(11) 0.0378(14) 0.5541(15) 0.035(3) Uani 0.25 1 d D U P C -2
H36A H 1.025866 0.079773 0.512187 0.042 Uiso 0.25 1 d R . P C -2
H36B H 1.060376 0.062483 0.608597 0.042 Uiso 0.25 1 d R . P C -2
C38 C 0.8954(3) 0.0061(4) 0.4801(2) 0.035(3) Uani 0.25 1 d D U P C -2
H38A H 0.922226 -0.014838 0.440716 0.042 Uiso 0.25 1 calc R . P C -2
H38B H 0.887430 0.063743 0.469229 0.042 Uiso 0.25 1 calc R . P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.974(2) . ?
Cu1 O2 1.974(2) . ?
Cu1 O5 1.977(2) 4_565 ?
Cu1 N1 2.006(3) . ?
Cu1 O11 2.367(3) . ?
C34Bb C35 1.461(14) . ?
S1 O12 1.429(3) . ?
S1 O14 1.438(3) . ?
S1 O16 1.452(3) . ?
S1 C4 1.787(3) . ?
O1 C5 1.280(4) . ?
O2 H2A 0.8718 . ?
O2 H2B 0.8718 . ?
O3 C8 1.215(4) . ?
O4 C14 1.223(4) . ?
O5 Cu1 1.977(2) 4_666 ?
O5 C2 1.275(4) . ?
O6 C2 1.236(4) . ?
O7 C11 1.228(4) . ?
O8 C13 1.220(4) . ?
O9 C26 1.216(4) . ?
O10 C18 1.225(4) . ?
N1 C12 1.342(4) . ?
N1 C15 1.339(4) . ?
O11 H11A 0.8767 . ?
O11 H11B 0.8765 . ?
N2 C11 1.362(5) . ?
N2 C16 1.449(4) . ?
N2 C25 1.454(5) . ?
N3 C13 1.372(5) . ?
N3 C19 1.458(4) . ?
N3 C23 1.438(5) . ?
N4 C11 1.360(5) . ?
N4 C17 1.438(4) . ?
N4 C29 1.446(5) . ?
O13 H13A 0.8489 . ?
O13 H13B 0.8493 . ?
N5 C8 1.369(5) . ?
N5 C20 1.445(5) 3_756 ?
N5 C21 1.451(4) . ?
N6 C14 1.365(5) . ?
N6 C19 1.449(4) . ?
N6 C25 1.441(5) . ?
N7 C17 1.453(4) . ?
N7 C18 1.361(5) . ?
N7 C31 1.449(5) . ?
N8 C16 1.444(4) . ?
N8 C18 1.364(5) . ?
N8 C23 1.445(5) . ?
N9 C13 1.364(5) . ?
N9 C20 1.443(5) . ?
N9 C22 1.452(4) . ?
O15 C5 1.222(4) . ?
N10 C24 1.448(4) . ?
N10 C26 1.372(5) . ?
N10 C31 1.430(5) . ?
N11 C8 1.368(5) . ?
N11 C24 1.447(4) . ?
N11 C29 1.443(5) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 C28 1.474(4) . ?
N12 C30 1.485(4) . ?
N13 C21 1.440(4) . ?
N13 C26 1.362(5) . ?
N13 C32 1.443(5) 3_756 ?
N14 C14 1.365(5) . ?
N14 C22 1.456(5) . ?
N14 C32 1.448(5) . ?
O17 H17A 0.8499 . ?
O17 H17B 0.8499 . ?
C1 C2 1.504(5) . ?
C1 C3 1.393(4) . ?
C1 C6 1.395(4) . ?
C3 H3 0.9300 . ?
C3 C10 1.382(5) . ?
C4 C6 1.388(5) . ?
C4 C9 1.388(5) . ?
C5 C10 1.523(4) . ?
C6 H6 0.9300 . ?
C7 C12 1.380(5) . ?
C7 C27 1.385(5) . ?
C7 C30 1.496(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(5) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C33 1.370(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.540(5) . ?
C17 H17 0.9800 . ?
C19 H19 0.9800 . ?
C19 C22 1.541(5) . ?
C20 N5 1.445(5) 3_756 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C24 1.553(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O18 H18A 0.8505 . ?
O18 H18B 0.8491 . ?
C27 H27 0.9300 . ?
C27 C33 1.369(5) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C34B 1.539(5) . ?
C28 C34A 1.540(5) . ?
C28 C1B 1.539(5) 3_756 ?
C28 C38 1.540(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N13 1.443(5) 3_756 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9300 . ?
O19 H19A 0.8503 . ?
O19 H19B 0.8505 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C37 1.54(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C1A 1.5677(15) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.5677(11) . ?
C1B H1BA 0.9700(11) . ?
C1B H1BB 0.9700(11) . ?
C35 H34A 0.7274 . ?
C35 C36 1.49(2) . ?
C35 C38 1.130(14) . ?
C36 H36A 0.9696 . ?
C36 H36B 0.9701 . ?
C38 H34A 0.5942 . ?
C38 H34B 1.2453 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 92.52(10) . . ?
C34Bb C28 H28C 107.6 . . ?
C34Bb C28 H28D 107.6 . . ?
O1 Cu1 O5 159.44(10) . 4_565 ?
H28Cb C28 H28D 107.0 . . ?
O1 Cu1 N1 87.68(10) . . ?
H28Cb C28 H28A 12.1 . . ?
H28Db C28 H28A 115.8 . . ?
O1 Cu1 O11 94.53(10) . . ?
O2 Cu1 O5 93.00(10) . 4_565 ?
O2 Cu1 N1 173.77(11) . . ?
C34Bb C28 H28A 96.4 . . ?
H28Cb C28 H28B 100.0 . . ?
C34Bb C28 H28B 110.4 . . ?
O2 Cu1 O11 86.34(10) . . ?
O5 Cu1 N1 88.95(10) 4_565 . ?
O5 Cu1 O11 105.58(11) 4_565 . ?
N1 Cu1 O11 87.43(11) . . ?
H28Db C28 H28B 7.0 . . ?
C34Bb C28 C38 16.1(3) . . ?
C34Bb C35 H34A 35.8 . . ?
O12 S1 O14 114.6(2) . . ?
C34Bb C35 C36 112.5(13) . . ?
O12 S1 O16 112.2(2) . . ?
O12 S1 C4 107.78(16) . . ?
O14 S1 O16 110.6(2) . . ?
O14 S1 C4 105.61(16) . . ?
O16 S1 C4 105.42(17) . . ?
C5 O1 Cu1 111.4(2) . . ?
Cu1 O2 H2A 110.9 . . ?
Cu1 O2 H2B 110.3 . . ?
H2A O2 H2B 103.0 . . ?
C2 O5 Cu1 127.7(2) . 4_666 ?
C12 N1 Cu1 125.5(2) . . ?
C15 N1 Cu1 116.7(2) . . ?
C15 N1 C12 117.8(3) . . ?
Cu1 O11 H11A 111.0 . . ?
Cu1 O11 H11B 110.3 . . ?
H11A O11 H11B 103.1 . . ?
C11 N2 C16 111.2(3) . . ?
C11 N2 C25 121.2(3) . . ?
C16 N2 C25 123.1(3) . . ?
C13 N3 C19 112.2(3) . . ?
C13 N3 C23 121.4(3) . . ?
C23 N3 C19 123.3(3) . . ?
C11 N4 C17 112.3(3) . . ?
C11 N4 C29 123.5(3) . . ?
C17 N4 C29 123.8(3) . . ?
H13A O13 H13B 104.6 . . ?
C8 N5 C20 122.2(3) . 3_756 ?
C8 N5 C21 112.2(3) . . ?
C20 N5 C21 125.1(3) 3_756 . ?
C14 N6 C19 112.3(3) . . ?
C14 N6 C25 122.9(3) . . ?
C25 N6 C19 124.2(3) . . ?
C18 N7 C17 112.5(3) . . ?
C18 N7 C31 122.5(3) . . ?
C31 N7 C17 122.5(3) . . ?
C16 N8 C23 124.1(3) . . ?
C18 N8 C16 112.1(3) . . ?
C18 N8 C23 123.5(3) . . ?
C13 N9 C20 123.3(3) . . ?
C13 N9 C22 112.4(3) . . ?
C20 N9 C22 124.1(3) . . ?
C26 N10 C24 112.3(3) . . ?
C26 N10 C31 122.9(3) . . ?
C31 N10 C24 124.5(3) . . ?
C8 N11 C24 112.3(3) . . ?
C8 N11 C29 122.9(3) . . ?
C29 N11 C24 123.7(3) . . ?
H12A N12 H12B 107.4 . . ?
C28 N12 H12A 108.3 . . ?
C28 N12 H12B 108.3 . . ?
C28 N12 C30 115.7(3) . . ?
C30 N12 H12A 108.3 . . ?
C30 N12 H12B 108.3 . . ?
C21 N13 C32 125.4(3) . 3_756 ?
C26 N13 C21 112.7(3) . . ?
C26 N13 C32 121.8(3) . 3_756 ?
C14 N14 C22 112.3(3) . . ?
C14 N14 C32 123.5(3) . . ?
C32 N14 C22 123.4(3) . . ?
H17A O17 H17B 104.5 . . ?
C3 C1 C2 118.8(3) . . ?
C3 C1 C6 118.8(3) . . ?
C6 C1 C2 122.3(3) . . ?
O5 C2 C1 116.8(3) . . ?
O6 C2 O5 124.8(3) . . ?
O6 C2 C1 118.4(3) . . ?
C1 C3 H3 119.0 . . ?
C10 C3 C1 121.9(3) . . ?
C10 C3 H3 119.0 . . ?
C6 C4 S1 120.0(2) . . ?
C6 C4 C9 120.7(3) . . ?
C9 C4 S1 119.0(3) . . ?
O1 C5 C10 115.4(3) . . ?
O15 C5 O1 124.2(3) . . ?
O15 C5 C10 119.5(3) . . ?
C1 C6 H6 120.1 . . ?
C4 C6 C1 119.7(3) . . ?
C4 C6 H6 120.1 . . ?
C12 C7 C27 118.1(3) . . ?
C12 C7 C30 120.9(3) . . ?
C27 C7 C30 120.7(3) . . ?
O3 C8 N5 126.2(4) . . ?
O3 C8 N11 125.2(3) . . ?
N11 C8 N5 108.6(3) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C3 C10 C5 120.3(3) . . ?
C3 C10 C9 118.7(3) . . ?
C9 C10 C5 120.8(3) . . ?
O7 C11 N2 125.2(3) . . ?
O7 C11 N4 125.9(3) . . ?
N4 C11 N2 108.8(3) . . ?
N1 C12 C7 122.7(3) . . ?
N1 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
O8 C13 N3 125.4(4) . . ?
O8 C13 N9 126.3(4) . . ?
N9 C13 N3 108.2(3) . . ?
O4 C14 N6 125.3(4) . . ?
O4 C14 N14 126.2(4) . . ?
N14 C14 N6 108.5(3) . . ?
N1 C15 H15 118.4 . . ?
N1 C15 C33 123.1(3) . . ?
C33 C15 H15 118.4 . . ?
N2 C16 H16 111.5 . . ?
N2 C16 C17 103.6(3) . . ?
N8 C16 N2 114.4(3) . . ?
N8 C16 H16 111.5 . . ?
N8 C16 C17 104.0(3) . . ?
C17 C16 H16 111.5 . . ?
N4 C17 N7 114.7(3) . . ?
N4 C17 C16 103.3(3) . . ?
N4 C17 H17 111.8 . . ?
N7 C17 C16 102.7(3) . . ?
N7 C17 H17 111.8 . . ?
C16 C17 H17 111.8 . . ?
O10 C18 N7 125.4(4) . . ?
O10 C18 N8 126.1(4) . . ?
N7 C18 N8 108.5(3) . . ?
N3 C19 H19 112.0 . . ?
N3 C19 C22 103.1(3) . . ?
N6 C19 N3 113.4(3) . . ?
N6 C19 H19 112.0 . . ?
N6 C19 C22 103.7(3) . . ?
C22 C19 H19 112.0 . . ?
N5 C20 H20A 108.8 3_756 . ?
N5 C20 H20B 108.8 3_756 . ?
N9 C20 N5 113.7(3) . 3_756 ?
N9 C20 H20A 108.8 . . ?
N9 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N5 C21 H21 111.5 . . ?
N5 C21 C24 103.3(3) . . ?
N13 C21 N5 115.1(3) . . ?
N13 C21 H21 111.5 . . ?
N13 C21 C24 103.5(3) . . ?
C24 C21 H21 111.5 . . ?
N9 C22 N14 114.8(3) . . ?
N9 C22 C19 103.7(3) . . ?
N9 C22 H22 111.5 . . ?
N14 C22 C19 103.2(3) . . ?
N14 C22 H22 111.5 . . ?
C19 C22 H22 111.5 . . ?
N3 C23 N8 114.3(3) . . ?
N3 C23 H23A 108.7 . . ?
N3 C23 H23B 108.7 . . ?
N8 C23 H23A 108.7 . . ?
N8 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N10 C24 C21 103.1(3) . . ?
N10 C24 H24 111.6 . . ?
N11 C24 N10 114.9(3) . . ?
N11 C24 C21 103.5(3) . . ?
N11 C24 H24 111.6 . . ?
C21 C24 H24 111.6 . . ?
N2 C25 H25A 108.7 . . ?
N2 C25 H25B 108.7 . . ?
N6 C25 N2 114.1(3) . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O9 C26 N10 125.0(4) . . ?
O9 C26 N13 126.6(4) . . ?
N13 C26 N10 108.4(3) . . ?
H18A O18 H18B 104.4 . . ?
C7 C27 H27 120.1 . . ?
C33 C27 C7 119.7(3) . . ?
C33 C27 H27 120.1 . . ?
N12 C28 H28C 107.6 . . ?
N12 C28 H28D 107.6 . . ?
N12 C28 H28A 110.7 . . ?
N12 C28 H28B 110.7 . . ?
N12 C28 C34B 118.8(4) . . ?
N12 C28 C34A 102.9(7) . . ?
N12 C28 C1B 118.6(6) . 3_756 ?
N12 C28 C38 105.3(4) . . ?
H28A C28 H28B 108.8 . . ?
C1B C28 C34A 20.3(6) 3_756 . ?
C38 C28 H28C 122.4 . . ?
C38 C28 H28D 106.1 . . ?
C38 C28 H28A 110.7 . . ?
C38 C28 H28B 110.7 . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
N11 C29 N4 114.3(3) . . ?
N11 C29 H29A 108.7 . . ?
N11 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N12 C30 C7 108.9(3) . . ?
N12 C30 H30A 109.9 . . ?
N12 C30 H30B 109.9 . . ?
C7 C30 H30A 109.9 . . ?
C7 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N7 C31 H31A 108.7 . . ?
N7 C31 H31B 108.7 . . ?
N10 C31 N7 114.2(3) . . ?
N10 C31 H31A 108.7 . . ?
N10 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N13 C32 N14 113.9(3) 3_756 . ?
N13 C32 H32A 108.8 3_756 . ?
N13 C32 H32B 108.8 3_756 . ?
N14 C32 H32A 108.8 . . ?
N14 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C15 C33 H33 120.7 . . ?
C27 C33 C15 118.6(4) . . ?
C27 C33 H33 120.7 . . ?
H19A O19 H19B 104.5 . . ?
C28 C34A H34C 110.6 . . ?
C28 C34A H34D 110.6 . . ?
C28 C34A C37 105.8(10) . . ?
H34C C34A H34D 108.7 . . ?
C37 C34A H34C 110.6 . . ?
C37 C34A H34D 110.6 . . ?
C34A C37 H37A 109.6 . . ?
C34A C37 H37B 109.6 . . ?
C34A C37 C1A 110.3(15) . . ?
H37A C37 H37B 108.1 . . ?
C1A C37 H37A 109.6 . . ?
C1A C37 H37B 109.6 . . ?
C37 C1A H1AA 109.0 . . ?
C37 C1A H1AB 109.0 . . ?
C37 C1A C1B 113.0(10) . . ?
H1AA C1A H1AB 107.8 . . ?
C1B C1A H1AA 109.0 . . ?
C1B C1A H1AB 109.0 . . ?
C1A C1B H1BA 110.26(14) . . ?
C1A C1B H1BB 110.27(14) . . ?
H1BA C1B H1BB 92(5) . . ?
C35 C34Bb C28 107.7(6) . . ?
C36 C35 H34A 106.6 . . ?
C38 C35 C34B 12.3(4) . . ?
C38 C35 H34A 27.9 . . ?
C38 C35 C36 120.0(14) . . ?
C35 C36 H36A 100.8 . . ?
C35 C36 H36B 105.3 . . ?
H36A C36 H36B 109.5 . . ?
C28 C38 H34A 135.4 . . ?
C28 C38 H34B 92.9 . . ?
C28 C38 H38A 104.8 . . ?
C28 C38 H38B 104.8 . . ?
H34A C38 H34B 114.1 . . ?
H34A C38 H38A 119.4 . . ?
H34A C38 H38B 70.3 . . ?
H34B C38 H38A 59.0 . . ?
H34B C38 H38B 53.1 . . ?
C35 C38 C28 129.8(7) . . ?
C35 C38 H34A 34.9 . . ?
C35 C38 H34B 137.2 . . ?
C35 C38 H38A 104.8 . . ?
C35 C38 H38B 104.8 . . ?
H38A C38 H38B 105.8 . . ?

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 O1 C5 O15 19.1(5) . . . . ?
Cu1 O1 C5 C10 -150.5(2) . . . . ?
Cu1 O5 C2 O6 -3.5(5) 4_666 . . . ?
Cu1 O5 C2 C1 177.1(2) 4_666 . . . ?
Cu1 N1 C12 C7 -179.3(2) . . . . ?
Cu1 N1 C15 C33 179.2(3) . . . . ?
C30 N12 C28 C34Bb 170.9(3) . . . . ?
S1 C4 C6 C1 -173.7(2) . . . . ?
S1 C4 C9 C10 174.5(2) . . . . ?
O1 C5 C10 C3 27.1(5) . . . . ?
O1 C5 C10 C9 -159.0(3) . . . . ?
N1 C15 C33 C27 -0.3(6) . . . . ?
N2 C16 C17 N4 4.5(3) . . . . ?
N2 C16 C17 N7 -115.1(3) . . . . ?
O12 S1 C4 C6 -132.1(3) . . . . ?
O12 S1 C4 C9 53.5(3) . . . . ?
N3 C19 C22 N9 2.7(3) . . . . ?
N3 C19 C22 N14 -117.3(3) . . . . ?
O14 S1 C4 C6 105.0(3) . . . . ?
O14 S1 C4 C9 -69.4(3) . . . . ?
N5 C21 C24 N10 119.6(3) . . . . ?
N5 C21 C24 N11 -0.4(3) . . . . ?
N6 C19 C22 N9 121.1(3) . . . . ?
N6 C19 C22 N14 1.1(3) . . . . ?
N8 C16 C17 N4 124.3(3) . . . . ?
N8 C16 C17 N7 4.7(3) . . . . ?
O15 C5 C10 C3 -143.1(4) . . . . ?
O15 C5 C10 C9 30.8(6) . . . . ?
N12 C28 C34A C37 -178.3(11) . . . . ?
N12 C28 C38 C35 69.3(12) . . . . ?
N13 C21 C24 N10 -0.7(3) . . . . ?
N13 C21 C24 N11 -120.7(3) . . . . ?
O16 S1 C4 C6 -12.1(3) . . . . ?
O16 S1 C4 C9 173.5(3) . . . . ?
C1 C3 C10 C5 174.9(3) . . . . ?
C1 C3 C10 C9 0.9(5) . . . . ?
C2 C1 C3 C10 -177.1(3) . . . . ?
C2 C1 C6 C4 176.2(3) . . . . ?
C3 C1 C2 O5 -174.8(3) . . . . ?
C3 C1 C2 O6 5.7(5) . . . . ?
C3 C1 C6 C4 -0.6(5) . . . . ?
C4 C9 C10 C3 -0.9(5) . . . . ?
C4 C9 C10 C5 -174.9(3) . . . . ?
C6 C1 C2 O5 8.4(5) . . . . ?
C6 C1 C2 O6 -171.0(3) . . . . ?
C6 C1 C3 C10 -0.2(5) . . . . ?
C6 C4 C9 C10 0.1(5) . . . . ?
C7 C27 C33 C15 1.6(6) . . . . ?
C8 N5 C21 N13 114.2(3) . . . . ?
C8 N5 C21 C24 2.3(4) . . . . ?
C8 N11 C24 N10 -113.2(4) . . . . ?
C8 N11 C24 C21 -1.5(4) . . . . ?
C8 N11 C29 N4 103.7(4) . . . . ?
C9 C4 C6 C1 0.6(5) . . . . ?
C11 N2 C16 N8 -120.9(3) . . . . ?
C11 N2 C16 C17 -8.4(4) . . . . ?
C11 N2 C25 N6 117.7(3) . . . . ?
C11 N4 C17 N7 111.6(3) . . . . ?
C11 N4 C17 C16 0.7(4) . . . . ?
C11 N4 C29 N11 -103.2(4) . . . . ?
C12 N1 C15 C33 -1.0(5) . . . . ?
C12 C7 C27 C33 -1.7(5) . . . . ?
C12 C7 C30 N12 98.2(4) . . . . ?
C13 N3 C19 N6 -116.4(3) . . . . ?
C13 N3 C19 C22 -5.0(4) . . . . ?
C13 N3 C23 N8 112.5(4) . . . . ?
C13 N9 C20 N5 -99.1(4) . . . 3_756 ?
C13 N9 C22 N14 112.0(3) . . . . ?
C13 N9 C22 C19 0.2(4) . . . . ?
C14 N6 C19 N3 111.1(3) . . . . ?
C14 N6 C19 C22 0.0(4) . . . . ?
C14 N6 C25 N2 -106.5(4) . . . . ?
C14 N14 C22 N9 -114.0(4) . . . . ?
C14 N14 C22 C19 -1.9(4) . . . . ?
C14 N14 C32 N13 101.1(4) . . . 3_756 ?
C15 N1 C12 C7 0.9(5) . . . . ?
C16 N2 C11 O7 -170.6(3) . . . . ?
C16 N2 C11 N4 9.3(4) . . . . ?
C16 N2 C25 N6 -88.0(4) . . . . ?
C16 N8 C18 O10 178.8(3) . . . . ?
C16 N8 C18 N7 -1.3(4) . . . . ?
C16 N8 C23 N3 81.7(4) . . . . ?
C17 N4 C11 O7 173.8(3) . . . . ?
C17 N4 C11 N2 -6.1(4) . . . . ?
C17 N4 C29 N11 84.0(4) . . . . ?
C17 N7 C18 O10 -175.4(3) . . . . ?
C17 N7 C18 N8 4.8(4) . . . . ?
C17 N7 C31 N10 -90.0(4) . . . . ?
C18 N7 C17 N4 -117.2(3) . . . . ?
C18 N7 C17 C16 -5.9(4) . . . . ?
C18 N7 C31 N10 109.1(4) . . . . ?
C18 N8 C16 N2 109.9(4) . . . . ?
C18 N8 C16 C17 -2.3(4) . . . . ?
C18 N8 C23 N3 -105.3(4) . . . . ?
C19 N3 C13 O8 -172.9(3) . . . . ?
C19 N3 C13 N9 5.3(4) . . . . ?
C19 N3 C23 N8 -88.9(4) . . . . ?
C19 N6 C14 O4 178.0(3) . . . . ?
C19 N6 C14 N14 -1.2(4) . . . . ?
C19 N6 C25 N2 82.5(4) . . . . ?
C20 N5 C8 O3 2.8(5) 3_756 . . . ?
C20 N5 C8 N11 -175.2(3) 3_756 . . . ?
C20 N5 C21 N13 -74.2(4) 3_756 . . . ?
C20 N5 C21 C24 173.9(3) 3_756 . . . ?
C20 N9 C13 O8 -0.2(6) . . . . ?
C20 N9 C13 N3 -178.4(3) . . . . ?
C20 N9 C22 N14 -73.0(4) . . . . ?
C20 N9 C22 C19 175.2(3) . . . . ?
C21 N5 C8 O3 174.6(3) . . . . ?
C21 N5 C8 N11 -3.3(4) . . . . ?
C21 N13 C26 O9 -177.5(3) . . . . ?
C21 N13 C26 N10 1.8(4) . . . . ?
C22 N9 C13 O8 174.8(3) . . . . ?
C22 N9 C13 N3 -3.3(4) . . . . ?
C22 N9 C20 N5 86.4(4) . . . 3_756 ?
C22 N14 C14 O4 -177.2(3) . . . . ?
C22 N14 C14 N6 2.0(4) . . . . ?
C22 N14 C32 N13 -90.3(4) . . . 3_756 ?
C23 N3 C13 O8 -12.1(5) . . . . ?
C23 N3 C13 N9 166.1(3) . . . . ?
C23 N3 C19 N6 83.3(4) . . . . ?
C23 N3 C19 C22 -165.3(3) . . . . ?
C23 N8 C16 N2 -76.4(4) . . . . ?
C23 N8 C16 C17 171.4(3) . . . . ?
C23 N8 C18 O10 5.1(6) . . . . ?
C23 N8 C18 N7 -175.1(3) . . . . ?
C24 N10 C26 O9 177.0(3) . . . . ?
C24 N10 C26 N13 -2.3(4) . . . . ?
C24 N10 C31 N7 84.2(4) . . . . ?
C24 N11 C8 O3 -175.0(3) . . . . ?
C24 N11 C8 N5 3.0(4) . . . . ?
C24 N11 C29 N4 -89.3(4) . . . . ?
C25 N2 C11 O7 -13.7(5) . . . . ?
C25 N2 C11 N4 166.3(3) . . . . ?
C25 N2 C16 N8 82.6(4) . . . . ?
C25 N2 C16 C17 -164.9(3) . . . . ?
C25 N6 C14 O4 6.0(5) . . . . ?
C25 N6 C14 N14 -173.2(3) . . . . ?
C25 N6 C19 N3 -77.0(4) . . . . ?
C25 N6 C19 C22 171.9(3) . . . . ?
C26 N10 C24 N11 113.7(3) . . . . ?
C26 N10 C24 C21 1.8(4) . . . . ?
C26 N10 C31 N7 -103.7(4) . . . . ?
C26 N13 C21 N5 -112.5(4) . . . . ?
C26 N13 C21 C24 -0.6(4) . . . . ?
C27 C7 C12 N1 0.4(5) . . . . ?
C27 C7 C30 N12 -76.0(4) . . . . ?
C28 N12 C30 C7 -177.6(3) . . . . ?
C28 C34A C37 C1A -169.4(12) . . . . ?
C29 N4 C11 O7 0.3(6) . . . . ?
C29 N4 C11 N2 -179.6(3) . . . . ?
C29 N4 C17 N7 -74.9(4) . . . . ?
C29 N4 C17 C16 174.2(3) . . . . ?
C29 N11 C8 O3 -6.6(5) . . . . ?
C29 N11 C8 N5 171.4(3) . . . . ?
C29 N11 C24 N10 78.6(4) . . . . ?
C29 N11 C24 C21 -169.8(3) . . . . ?
C30 N12 C28 C34A -165.6(8) . . . . ?
C30 N12 C28 C1B -151.8(5) . . . 3_756 ?
C30 N12 C28 C38 -179.6(3) . . . . ?
C30 C7 C12 N1 -173.9(3) . . . . ?
C30 C7 C27 C33 172.6(3) . . . . ?
C31 N7 C17 N4 80.1(4) . . . . ?
C31 N7 C17 C16 -168.6(3) . . . . ?
C31 N7 C18 O10 -12.7(6) . . . . ?
C31 N7 C18 N8 167.4(3) . . . . ?
C31 N10 C24 N11 -73.5(4) . . . . ?
C31 N10 C24 C21 174.7(3) . . . . ?
C31 N10 C26 O9 4.0(5) . . . . ?
C31 N10 C26 N13 -175.3(3) . . . . ?
C32 N13 C21 N5 70.4(4) 3_756 . . . ?
C32 N13 C21 C24 -177.7(3) 3_756 . . . ?
C32 N13 C26 O9 -0.3(6) 3_756 . . . ?
C32 N13 C26 N10 179.0(3) 3_756 . . . ?
C32 N14 C14 O4 -7.5(6) . . . . ?
C32 N14 C14 N6 171.6(3) . . . . ?
C32 N14 C22 N9 76.3(4) . . . . ?
C32 N14 C22 C19 -171.6(3) . . . . ?
N12 C28 C34Bb C35 57.6(8) . . . . ?
C34A C37 C1A C1B -67.2(17) . . . . ?
C28 C34Bb C35 C36 -172.8(12) . . . . ?
C28 C34Bb C35 C38 -42.6(14) . . . . ?
C34Bb C28 C38 C35 -142.3(19) . . . . ?
C34Bb C35 C38 C28 123(2) . . . . ?
C1B C28 C34A C37 39(2) 3_756 . . . ?
C36 C35 C38 C28 177.5(13) . . . . ?
C38 C28 C34Bb C35 22.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT420_2                   
;
PROBLEM:  D-H Bond Without Acceptor O19 --H19A . Please Check 
RESPONSE: This alert is generated because of the hydrogen bonds 
between water molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2127146'
loop_
_audit_author_name
_audit_author_address
'Ying Li'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        CUST-713
_chemical_formula_moiety         'C16 H17 Cu N2 O8 S, C18 H18 N12 O6'
_chemical_formula_sum            'C34 H47 Cu N14 O20 S'
_chemical_formula_weight         1067.45
_chemical_melting_point          ?
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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.8654(5)
_cell_length_b                   15.1748(5)
_cell_length_c                   20.4442(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.310(2)
_cell_angle_gamma                90
_cell_volume                     4378.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      63.95
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33680
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.961
_diffrn_reflns_theta_max         63.961
_diffrn_reflns_theta_min         3.242
_diffrn_ambient_temperature      297.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5487
_reflns_number_total             7226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.040
_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)+(0.0692P)²+3.6608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B)
2.b Ternary CH refined with riding coordinates:
 C19(H19), C20(H20), C25(H25), C27(H27), C29(H29), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C26(H26A,H26B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C15(H15), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.01430(3) 0.71917(3) 0.47816(2) 0.02872(16) Uani 1 1 d . . . . .
S1 S 0.24667(6) 0.51067(6) 0.65057(4) 0.0345(2) Uani 1 1 d . . . . .
O1 O 0.36450(15) 0.76265(15) 0.90644(11) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.10796(16) 0.69726(16) 0.54728(11) 0.0327(6) Uani 1 1 d . . . . .
O3 O 1.22263(17) 0.59045(17) 0.90512(13) 0.0421(6) Uani 1 1 d . . . . .
O4 O 1.24051(17) 0.38856(17) 0.95115(14) 0.0439(7) Uani 1 1 d . . . . .
O5 O 1.18099(18) 0.73176(18) 1.02041(14) 0.0476(7) Uani 1 1 d . . . . .
O6 O 0.46784(17) 0.68622(18) 0.87198(13) 0.0467(7) Uani 1 1 d . . . . .
N1 N -0.02615(17) 0.83027(17) 0.52674(13) 0.0270(6) Uani 1 1 d . . . . .
O7 O 0.82755(19) 0.3199(2) 0.81559(15) 0.0556(8) Uani 1 1 d . . . . .
O8 O -0.0049(2) 0.61172(19) 0.42909(16) 0.0697(10) Uani 1 1 d . . . . .
H8A H 0.054421 0.600470 0.431795 0.104 Uiso 1 1 d GR . . . .
H8B H -0.032739 0.617940 0.384324 0.104 Uiso 1 1 d GR . . . .
O9 O 0.8045(2) 0.5361(2) 0.77658(17) 0.0636(8) Uani 1 1 d . . . . .
N2 N 1.0917(2) 0.6642(2) 0.83697(15) 0.0364(7) Uani 1 1 d . . . . .
O10 O 0.3253(2) 0.46196(18) 0.69325(17) 0.0693(10) Uani 1 1 d . . . . .
O11 O 0.76171(19) 0.6826(2) 0.89209(17) 0.0625(9) Uani 1 1 d . . . . .
O12 O 0.01562(19) 0.6413(2) 0.60235(14) 0.0602(8) Uani 1 1 d . . . . .
N3 N -0.28127(19) 0.9666(2) 0.53645(16) 0.0400(7) Uani 1 1 d . . . . .
H3A H -0.289095 0.923564 0.505609 0.048 Uiso 1 1 calc R . . . .
H3B H -0.268356 1.015851 0.517463 0.048 Uiso 1 1 calc R . . . .
N4 N 1.0598(2) 0.7618(2) 0.92053(16) 0.0393(7) Uani 1 1 d . . . . .
O13 O 0.1588(2) 0.4679(2) 0.64843(18) 0.0735(10) Uani 1 1 d . . . . .
N5 N 0.8695(2) 0.7731(2) 0.96857(19) 0.0463(8) Uani 1 1 d . . . . .
N6 N 1.0395(2) 0.7925(2) 1.02089(17) 0.0422(8) Uani 1 1 d . . . . .
C1 C 0.3121(2) 0.7019(2) 0.79441(16) 0.0252(7) Uani 1 1 d . . . . .
N7 N 0.9654(2) 0.3525(2) 0.79101(18) 0.0459(8) Uani 1 1 d . . . . .
C2 C 0.1742(2) 0.6752(2) 0.66691(16) 0.0266(7) Uani 1 1 d . . . . .
N8 N 1.1153(2) 0.5272(2) 0.80982(16) 0.0425(8) Uani 1 1 d . . . . .
N9 N 1.1374(2) 0.2715(2) 0.92018(18) 0.0447(8) Uani 1 1 d . . . . .
O14 O 0.2530(3) 0.5315(2) 0.58466(17) 0.0827(12) Uani 1 1 d . . . . .
N10 N 1.1345(2) 0.3731(2) 0.84245(17) 0.0448(8) Uani 1 1 d . . . . .
C3 C -0.1047(2) 0.8506(2) 0.54244(16) 0.0285(7) Uani 1 1 d . . . . .
H3 H -0.156470 0.812759 0.528382 0.034 Uiso 1 1 calc R . . . .
N11 N 0.9453(2) 0.5053(2) 0.75614(16) 0.0441(8) Uani 1 1 d . . . . .
N12 N 0.9685(2) 0.2471(2) 0.86707(17) 0.0442(8) Uani 1 1 d . . . . .
N13 N 0.9215(2) 0.6400(2) 0.78919(17) 0.0455(8) Uani 1 1 d . . . . .
C4 C 0.2454(2) 0.6117(2) 0.69364(15) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.2426(2) 0.7645(2) 0.76819(16) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.240925 0.815316 0.793248 0.033 Uiso 1 1 calc R . . . .
N14 N 0.8893(2) 0.7448(2) 0.86785(18) 0.0481(8) Uani 1 1 d . . . . .
C6 C 0.3134(2) 0.6264(2) 0.75657(16) 0.0274(7) Uani 1 1 d . . . . .
H6 H 0.360891 0.584780 0.773863 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3871(2) 0.7173(2) 0.86251(16) 0.0281(8) Uani 1 1 d . . . . .
C8 C 0.1754(2) 0.7513(2) 0.70449(16) 0.0299(8) Uani 1 1 d . . . . .
H8 H 0.129992 0.794602 0.686529 0.036 Uiso 1 1 calc R . . . .
C9 C -0.3712(3) 0.9789(3) 0.5529(2) 0.0420(9) Uani 1 1 d . . . . .
H9A H -0.363945 1.028233 0.584393 0.050 Uiso 1 1 calc R . . . .
H9B H -0.383259 0.926656 0.576211 0.050 Uiso 1 1 calc R . . . .
C10 C -0.1117(2) 0.9262(2) 0.57895(17) 0.0313(8) Uani 1 1 d . . . . .
C11 C 1.1505(2) 0.5939(2) 0.85628(19) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.0941(2) 0.6668(2) 0.60048(17) 0.0306(8) Uani 1 1 d . . . . .
C13 C 0.0481(2) 0.8855(2) 0.54640(17) 0.0321(8) Uani 1 1 d . . . . .
H13 H 0.102890 0.871216 0.535989 0.039 Uiso 1 1 calc R . . . .
C14 C 1.1014(3) 0.7594(2) 0.9907(2) 0.0394(9) Uani 1 1 d . . . . .
C15 C -0.0351(3) 0.9824(2) 0.59805(19) 0.0383(9) Uani 1 1 d . . . . .
H15 H -0.037807 1.033806 0.622129 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9112(3) 0.3077(3) 0.8238(2) 0.0450(10) Uani 1 1 d . . . . .
C17 C 1.1772(2) 0.3489(2) 0.9089(2) 0.0394(9) Uani 1 1 d . . . . .
C18 C 0.8823(3) 0.5586(3) 0.77379(19) 0.0462(10) Uani 1 1 d . . . . .
C19 C 1.0589(3) 0.3148(3) 0.8066(2) 0.0442(10) Uani 1 1 d . . . . .
H19 H 1.069444 0.289968 0.765292 0.053 Uiso 1 1 calc R . . . .
C20 C 1.0117(2) 0.6473(3) 0.7761(2) 0.0421(9) Uani 1 1 d . . . . .
H20 H 1.008725 0.689611 0.739297 0.050 Uiso 1 1 calc R . . . .
C21 C 0.0458(2) 0.9623(2) 0.5814(2) 0.0395(9) Uani 1 1 d . . . . .
H21 H 0.097688 1.000088 0.593653 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1996(2) 0.9448(3) 0.59793(18) 0.0409(9) Uani 1 1 d . . . . .
H22A H -0.215097 0.893515 0.620639 0.049 Uiso 1 1 calc R . . . .
H22B H -0.187651 0.993612 0.630125 0.049 Uiso 1 1 calc R . . . .
C23 C 1.1669(3) 0.4464(3) 0.8105(2) 0.0443(10) Uani 1 1 d . . . . .
H23A H 1.233429 0.456663 0.834855 0.053 Uiso 1 1 calc R . . . .
H23B H 1.161430 0.430585 0.763424 0.053 Uiso 1 1 calc R . . . .
C24 C 1.1116(3) 0.7469(2) 0.8726(2) 0.0387(9) Uani 1 1 d . . . . .
H24A H 1.097031 0.794027 0.838878 0.046 Uiso 1 1 calc R . . . .
H24B H 1.178865 0.749756 0.897474 0.046 Uiso 1 1 calc R . . . .
C25 C 0.9675(3) 0.8033(3) 0.9007(2) 0.0420(9) Uani 1 1 d . . . . .
H25 H 0.965925 0.856665 0.873360 0.050 Uiso 1 1 calc R . . . .
C26 C -0.4548(3) 0.9956(3) 0.4905(2) 0.0485(10) Uani 1 1 d . . . . .
H26A H -0.461431 0.947334 0.458192 0.058 Uiso 1 1 calc R . . . .
H26B H -0.444448 1.049245 0.468051 0.058 Uiso 1 1 calc R . . . .
C27 C 1.0615(3) 0.2435(3) 0.8597(2) 0.0460(10) Uani 1 1 d . . . . .
H27 H 1.074479 0.185342 0.843821 0.055 Uiso 1 1 calc R . . . .
C28 C 0.8329(3) 0.7288(3) 0.9081(2) 0.0465(10) Uani 1 1 d . . . . .
C29 C 1.0299(3) 0.5525(3) 0.75551(19) 0.0427(9) Uani 1 1 d . . . . .
H29 H 1.038889 0.550743 0.710044 0.051 Uiso 1 1 calc R . . . .
C30 C 0.8214(3) 0.7807(3) 1.0190(2) 0.0475(10) Uani 1 1 d . . . . .
H30A H 0.755878 0.763045 0.998180 0.057 Uiso 1 1 calc R . . . .
H30B H 0.821631 0.842087 1.032339 0.057 Uiso 1 1 calc R . . . .
C31 C 0.9532(3) 0.8245(3) 0.9705(2) 0.0441(10) Uani 1 1 d . . . . .
H31 H 0.943631 0.887650 0.975810 0.053 Uiso 1 1 calc R . . . .
C32 C 0.9334(3) 0.1860(3) 0.9066(2) 0.0525(11) Uani 1 1 d . . . . .
H32A H 0.956889 0.127603 0.901436 0.063 Uiso 1 1 calc R . . . .
H32B H 0.864822 0.184322 0.888160 0.063 Uiso 1 1 calc R . . . .
C33 C 0.9254(3) 0.4141(3) 0.7365(2) 0.0524(11) Uani 1 1 d . . . . .
H33A H 0.857208 0.405815 0.719913 0.063 Uiso 1 1 calc R . . . .
H33B H 0.949526 0.401085 0.698666 0.063 Uiso 1 1 calc R . . . .
C34 C 0.8668(3) 0.7155(3) 0.7969(2) 0.0539(11) Uani 1 1 d . . . . .
H34A H 0.800003 0.700771 0.779484 0.065 Uiso 1 1 calc R . . . .
H34B H 0.878237 0.763496 0.769212 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.952(2) 4_575 ?
Cu1 O2 1.949(2) . ?
Cu1 N1 1.992(3) . ?
Cu1 O8 1.942(3) . ?
Cu1 C7 2.548(3) 4_575 ?
S1 O10 1.426(3) . ?
S1 O13 1.447(3) . ?
S1 O14 1.416(3) . ?
S1 C4 1.771(3) . ?
O1 Cu1 1.952(2) 4_676 ?
O1 C7 1.259(4) . ?
O2 C12 1.257(4) . ?
O3 C11 1.215(4) . ?
O4 C17 1.218(4) . ?
O5 C14 1.223(4) . ?
O6 C7 1.246(4) . ?
N1 C3 1.341(4) . ?
N1 C13 1.342(4) . ?
O7 C16 1.215(5) . ?
O8 H8A 0.8833 . ?
O8 H8B 0.8831 . ?
O9 C18 1.225(5) . ?
N2 C11 1.357(5) . ?
N2 C20 1.449(5) . ?
N2 C24 1.435(5) . ?
O11 C28 1.225(5) . ?
O12 C12 1.241(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C9 1.490(4) . ?
N3 C22 1.485(4) . ?
N4 C14 1.372(5) . ?
N4 C24 1.441(5) . ?
N4 C25 1.447(4) . ?
N5 C28 1.361(5) . ?
N5 C30 1.431(5) . ?
N5 C31 1.458(5) . ?
N6 C14 1.355(5) . ?
N6 C31 1.454(5) . ?
N6 C32 1.447(5) 3_767 ?
C1 C5 1.382(4) . ?
C1 C6 1.387(5) . ?
C1 C7 1.504(4) . ?
N7 C16 1.378(5) . ?
N7 C19 1.445(5) . ?
N7 C33 1.432(5) . ?
C2 C4 1.408(4) . ?
C2 C8 1.385(5) . ?
C2 C12 1.504(4) . ?
N8 C11 1.375(5) . ?
N8 C23 1.444(5) . ?
N8 C29 1.451(5) . ?
N9 C17 1.366(5) . ?
N9 C27 1.451(5) . ?
N9 C30 1.440(5) 3_767 ?
N10 C17 1.357(5) . ?
N10 C19 1.437(5) . ?
N10 C23 1.447(5) . ?
C3 H3 0.9300 . ?
C3 C10 1.390(5) . ?
N11 C18 1.369(5) . ?
N11 C29 1.452(5) . ?
N11 C33 1.446(5) . ?
N12 C16 1.372(5) . ?
N12 C27 1.437(5) . ?
N12 C32 1.431(5) . ?
N13 C18 1.360(5) . ?
N13 C20 1.451(5) . ?
N13 C34 1.442(5) . ?
C4 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C8 1.384(4) . ?
N14 C25 1.449(5) . ?
N14 C28 1.369(5) . ?
N14 C34 1.452(5) . ?
C6 H6 0.9300 . ?
C7 Cu1 2.548(3) 4_676 ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C26 1.497(5) . ?
C10 C15 1.377(5) . ?
C10 C22 1.502(5) . ?
C13 H13 0.9300 . ?
C13 C21 1.374(5) . ?
C15 H15 0.9300 . ?
C15 C21 1.383(5) . ?
C19 H19 0.9800 . ?
C19 C27 1.526(6) . ?
C20 H20 0.9800 . ?
C20 C29 1.546(6) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C31 1.541(6) . ?
C26 C26 1.518(7) 3_476 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C29 H29 0.9800 . ?
C30 N9 1.440(5) 3_767 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C32 N6 1.447(5) 3_767 ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 92.84(10) 4_575 . ?
O1 Cu1 C7 28.79(10) 4_575 4_575 ?
O2 Cu1 O1 177.58(10) . 4_575 ?
O2 Cu1 N1 89.49(10) . . ?
O2 Cu1 C7 150.57(11) . 4_575 ?
N1 Cu1 C7 91.55(10) . 4_575 ?
O8 Cu1 O1 85.97(10) . 4_575 ?
O8 Cu1 O2 91.69(11) . . ?
O8 Cu1 N1 178.77(11) . . ?
O8 Cu1 C7 87.26(12) . 4_575 ?
O10 S1 O13 110.2(2) . . ?
O10 S1 C4 106.22(16) . . ?
O13 S1 C4 104.65(16) . . ?
O14 S1 O10 114.3(2) . . ?
O14 S1 O13 113.6(2) . . ?
O14 S1 C4 107.09(17) . . ?
C7 O1 Cu1 102.9(2) . 4_676 ?
C12 O2 Cu1 108.7(2) . . ?
C3 N1 Cu1 122.3(2) . . ?
C3 N1 C13 118.7(3) . . ?
C13 N1 Cu1 119.0(2) . . ?
Cu1 O8 H8A 111.2 . . ?
Cu1 O8 H8B 111.1 . . ?
H8A O8 H8B 102.6 . . ?
C11 N2 C20 113.0(3) . . ?
C11 N2 C24 121.9(3) . . ?
C24 N2 C20 125.0(3) . . ?
H3A N3 H3B 107.8 . . ?
C9 N3 H3A 109.0 . . ?
C9 N3 H3B 109.0 . . ?
C22 N3 H3A 109.0 . . ?
C22 N3 H3B 109.0 . . ?
C22 N3 C9 112.9(3) . . ?
C14 N4 C24 123.0(3) . . ?
C14 N4 C25 112.4(3) . . ?
C24 N4 C25 122.7(3) . . ?
C28 N5 C30 123.1(3) . . ?
C28 N5 C31 112.5(3) . . ?
C30 N5 C31 123.5(3) . . ?
C14 N6 C31 112.0(3) . . ?
C14 N6 C32 122.8(3) . 3_767 ?
C32 N6 C31 123.4(3) 3_767 . ?
C5 C1 C6 119.5(3) . . ?
C5 C1 C7 120.0(3) . . ?
C6 C1 C7 120.5(3) . . ?
C16 N7 C19 111.5(3) . . ?
C16 N7 C33 122.5(3) . . ?
C33 N7 C19 124.4(3) . . ?
C4 C2 C12 125.3(3) . . ?
C8 C2 C4 118.6(3) . . ?
C8 C2 C12 116.1(3) . . ?
C11 N8 C23 122.2(3) . . ?
C11 N8 C29 112.7(3) . . ?
C23 N8 C29 124.5(3) . . ?
C17 N9 C27 111.7(3) . . ?
C17 N9 C30 122.0(3) . 3_767 ?
C30 N9 C27 125.5(3) 3_767 . ?
C17 N10 C19 112.9(3) . . ?
C17 N10 C23 122.9(3) . . ?
C19 N10 C23 124.1(3) . . ?
N1 C3 H3 118.8 . . ?
N1 C3 C10 122.4(3) . . ?
C10 C3 H3 118.8 . . ?
C18 N11 C29 112.1(3) . . ?
C18 N11 C33 122.8(3) . . ?
C33 N11 C29 125.0(3) . . ?
C16 N12 C27 112.4(3) . . ?
C16 N12 C32 122.4(3) . . ?
C32 N12 C27 124.6(4) . . ?
C18 N13 C20 112.4(3) . . ?
C18 N13 C34 122.1(3) . . ?
C34 N13 C20 123.0(3) . . ?
C2 C4 S1 121.5(2) . . ?
C6 C4 S1 118.9(2) . . ?
C6 C4 C2 119.5(3) . . ?
C1 C5 H5 120.1 . . ?
C1 C5 C8 119.8(3) . . ?
C8 C5 H5 120.1 . . ?
C25 N14 C34 123.4(3) . . ?
C28 N14 C25 112.6(3) . . ?
C28 N14 C34 123.6(3) . . ?
C1 C6 H6 119.4 . . ?
C4 C6 C1 121.2(3) . . ?
C4 C6 H6 119.4 . . ?
O1 C7 Cu1 48.34(14) . 4_676 ?
O1 C7 C1 117.3(3) . . ?
O6 C7 Cu1 75.76(18) . 4_676 ?
O6 C7 O1 123.8(3) . . ?
O6 C7 C1 118.9(3) . . ?
C1 C7 Cu1 163.9(2) . 4_676 ?
C2 C8 H8 119.3 . . ?
C5 C8 C2 121.5(3) . . ?
C5 C8 H8 119.3 . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
N3 C9 C26 113.0(3) . . ?
H9A C9 H9B 107.8 . . ?
C26 C9 H9A 109.0 . . ?
C26 C9 H9B 109.0 . . ?
C3 C10 C22 120.7(3) . . ?
C15 C10 C3 118.0(3) . . ?
C15 C10 C22 121.3(3) . . ?
O3 C11 N2 126.5(3) . . ?
O3 C11 N8 125.7(3) . . ?
N2 C11 N8 107.9(3) . . ?
O2 C12 C2 116.9(3) . . ?
O12 C12 O2 123.5(3) . . ?
O12 C12 C2 118.9(3) . . ?
N1 C13 H13 118.9 . . ?
N1 C13 C21 122.2(3) . . ?
C21 C13 H13 118.9 . . ?
O5 C14 N4 125.2(3) . . ?
O5 C14 N6 126.1(4) . . ?
N6 C14 N4 108.6(3) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C21 119.9(3) . . ?
C21 C15 H15 120.0 . . ?
O7 C16 N7 126.0(4) . . ?
O7 C16 N12 126.3(4) . . ?
N12 C16 N7 107.8(3) . . ?
O4 C17 N9 125.7(4) . . ?
O4 C17 N10 126.1(4) . . ?
N10 C17 N9 108.1(3) . . ?
O9 C18 N11 125.6(4) . . ?
O9 C18 N13 125.8(4) . . ?
N13 C18 N11 108.6(3) . . ?
N7 C19 H19 111.5 . . ?
N7 C19 C27 104.2(3) . . ?
N10 C19 N7 114.3(3) . . ?
N10 C19 H19 111.5 . . ?
N10 C19 C27 103.4(3) . . ?
C27 C19 H19 111.5 . . ?
N2 C20 N13 114.3(3) . . ?
N2 C20 H20 111.7 . . ?
N2 C20 C29 103.4(3) . . ?
N13 C20 H20 111.7 . . ?
N13 C20 C29 103.3(3) . . ?
C29 C20 H20 111.7 . . ?
C13 C21 C15 118.7(3) . . ?
C13 C21 H21 120.6 . . ?
C15 C21 H21 120.6 . . ?
N3 C22 C10 111.7(3) . . ?
N3 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C10 C22 H22A 109.3 . . ?
C10 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N8 C23 N10 113.9(3) . . ?
N8 C23 H23A 108.8 . . ?
N8 C23 H23B 108.8 . . ?
N10 C23 H23A 108.8 . . ?
N10 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N2 C24 N4 114.4(3) . . ?
N2 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N4 C25 N14 114.5(3) . . ?
N4 C25 H25 111.7 . . ?
N4 C25 C31 103.1(3) . . ?
N14 C25 H25 111.7 . . ?
N14 C25 C31 103.5(3) . . ?
C31 C25 H25 111.7 . . ?
C9 C26 C26 111.1(4) . 3_476 ?
C9 C26 H26A 109.4 . . ?
C9 C26 H26B 109.4 . . ?
C26 C26 H26A 109.4 3_476 . ?
C26 C26 H26B 109.4 3_476 . ?
H26A C26 H26B 108.0 . . ?
N9 C27 C19 103.7(3) . . ?
N9 C27 H27 111.4 . . ?
N12 C27 N9 114.6(3) . . ?
N12 C27 C19 103.8(3) . . ?
N12 C27 H27 111.4 . . ?
C19 C27 H27 111.4 . . ?
O11 C28 N5 126.2(4) . . ?
O11 C28 N14 125.6(4) . . ?
N5 C28 N14 108.2(3) . . ?
N8 C29 N11 114.5(3) . . ?
N8 C29 C20 103.0(3) . . ?
N8 C29 H29 111.8 . . ?
N11 C29 C20 103.3(3) . . ?
N11 C29 H29 111.8 . . ?
C20 C29 H29 111.8 . . ?
N5 C30 N9 113.9(3) . 3_767 ?
N5 C30 H30A 108.8 . . ?
N5 C30 H30B 108.8 . . ?
N9 C30 H30A 108.8 3_767 . ?
N9 C30 H30B 108.8 3_767 . ?
H30A C30 H30B 107.7 . . ?
N5 C31 C25 103.2(3) . . ?
N5 C31 H31 111.9 . . ?
N6 C31 N5 113.4(3) . . ?
N6 C31 C25 103.8(3) . . ?
N6 C31 H31 111.9 . . ?
C25 C31 H31 111.9 . . ?
N6 C32 H32A 108.9 3_767 . ?
N6 C32 H32B 108.9 3_767 . ?
N12 C32 N6 113.5(3) . 3_767 ?
N12 C32 H32A 108.9 . . ?
N12 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N7 C33 N11 114.1(3) . . ?
N7 C33 H33A 108.7 . . ?
N7 C33 H33B 108.7 . . ?
N11 C33 H33A 108.7 . . ?
N11 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N13 C34 N14 113.1(3) . . ?
N13 C34 H34A 109.0 . . ?
N13 C34 H34B 109.0 . . ?
N14 C34 H34A 109.0 . . ?
N14 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?

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 O1 C7 O6 7.4(4) 4_676 . . . ?
Cu1 O1 C7 C1 -171.2(2) 4_676 . . . ?
Cu1 O2 C12 O12 11.5(4) . . . . ?
Cu1 O2 C12 C2 -159.0(2) . . . . ?
Cu1 N1 C3 C10 177.1(2) . . . . ?
Cu1 N1 C13 C21 -178.6(3) . . . . ?
S1 C4 C6 C1 -176.0(2) . . . . ?
N1 C3 C10 C15 1.4(5) . . . . ?
N1 C3 C10 C22 -177.6(3) . . . . ?
N1 C13 C21 C15 1.3(5) . . . . ?
N2 C20 C29 N8 2.9(4) . . . . ?
N2 C20 C29 N11 122.3(3) . . . . ?
O10 S1 C4 C2 -177.6(3) . . . . ?
O10 S1 C4 C6 -0.8(3) . . . . ?
N3 C9 C26 C26 178.0(4) . . . 3_476 ?
N4 C25 C31 N5 -118.3(3) . . . . ?
N4 C25 C31 N6 0.2(4) . . . . ?
O13 S1 C4 C2 -61.1(3) . . . . ?
O13 S1 C4 C6 115.7(3) . . . . ?
C1 C5 C8 C2 2.0(5) . . . . ?
N7 C19 C27 N9 -118.6(3) . . . . ?
N7 C19 C27 N12 1.5(4) . . . . ?
C2 C4 C6 C1 0.9(5) . . . . ?
O14 S1 C4 C2 59.8(3) . . . . ?
O14 S1 C4 C6 -123.4(3) . . . . ?
N10 C19 C27 N9 1.3(4) . . . . ?
N10 C19 C27 N12 121.3(3) . . . . ?
C3 N1 C13 C21 -0.6(5) . . . . ?
C3 C10 C15 C21 -0.6(5) . . . . ?
C3 C10 C22 N3 -69.5(4) . . . . ?
N13 C20 C29 N8 -116.5(3) . . . . ?
N13 C20 C29 N11 2.9(4) . . . . ?
C4 C2 C8 C5 -2.3(5) . . . . ?
C4 C2 C12 O2 -91.4(4) . . . . ?
C4 C2 C12 O12 97.6(4) . . . . ?
C5 C1 C6 C4 -1.2(5) . . . . ?
C5 C1 C7 Cu1 6.2(10) . . . 4_676 ?
C5 C1 C7 O1 30.5(4) . . . . ?
C5 C1 C7 O6 -148.2(3) . . . . ?
N14 C25 C31 N5 1.3(4) . . . . ?
N14 C25 C31 N6 119.8(3) . . . . ?
C6 C1 C5 C8 -0.2(5) . . . . ?
C6 C1 C7 Cu1 -175.6(7) . . . 4_676 ?
C6 C1 C7 O1 -151.3(3) . . . . ?
C6 C1 C7 O6 30.0(5) . . . . ?
C7 C1 C5 C8 178.0(3) . . . . ?
C7 C1 C6 C4 -179.4(3) . . . . ?
C8 C2 C4 S1 177.6(2) . . . . ?
C8 C2 C4 C6 0.8(5) . . . . ?
C8 C2 C12 O2 89.8(4) . . . . ?
C8 C2 C12 O12 -81.1(4) . . . . ?
C9 N3 C22 C10 175.8(3) . . . . ?
C10 C15 C21 C13 -0.6(5) . . . . ?
C11 N2 C20 N13 109.1(4) . . . . ?
C11 N2 C20 C29 -2.5(4) . . . . ?
C11 N2 C24 N4 -100.5(4) . . . . ?
C11 N8 C23 N10 101.0(4) . . . . ?
C11 N8 C29 N11 -114.0(4) . . . . ?
C11 N8 C29 C20 -2.6(4) . . . . ?
C12 C2 C4 S1 -1.1(5) . . . . ?
C12 C2 C4 C6 -177.9(3) . . . . ?
C12 C2 C8 C5 176.6(3) . . . . ?
C13 N1 C3 C10 -0.7(5) . . . . ?
C14 N4 C24 N2 108.0(4) . . . . ?
C14 N4 C25 N14 -114.0(4) . . . . ?
C14 N4 C25 C31 -2.4(4) . . . . ?
C14 N6 C31 N5 113.3(4) . . . . ?
C14 N6 C31 C25 2.0(4) . . . . ?
C15 C10 C22 N3 111.6(4) . . . . ?
C16 N7 C19 N10 -117.2(4) . . . . ?
C16 N7 C19 C27 -5.0(4) . . . . ?
C16 N7 C33 N11 106.5(4) . . . . ?
C16 N12 C27 N9 114.9(4) . . . . ?
C16 N12 C27 C19 2.5(4) . . . . ?
C16 N12 C32 N6 -106.0(4) . . . 3_767 ?
C17 N9 C27 N12 -111.7(4) . . . . ?
C17 N9 C27 C19 0.7(4) . . . . ?
C17 N10 C19 N7 109.7(4) . . . . ?
C17 N10 C19 C27 -2.9(4) . . . . ?
C17 N10 C23 N8 -97.4(4) . . . . ?
C18 N11 C29 N8 111.2(4) . . . . ?
C18 N11 C29 C20 0.1(4) . . . . ?
C18 N11 C33 N7 -98.2(4) . . . . ?
C18 N13 C20 N2 -116.8(4) . . . . ?
C18 N13 C20 C29 -5.2(4) . . . . ?
C18 N13 C34 N14 108.6(4) . . . . ?
C19 N7 C16 O7 -173.3(4) . . . . ?
C19 N7 C16 N12 6.7(4) . . . . ?
C19 N7 C33 N11 -89.1(4) . . . . ?
C19 N10 C17 O4 -177.1(3) . . . . ?
C19 N10 C17 N9 3.5(4) . . . . ?
C19 N10 C23 N8 87.2(4) . . . . ?
C20 N2 C11 O3 179.7(3) . . . . ?
C20 N2 C11 N8 0.9(4) . . . . ?
C20 N2 C24 N4 82.7(4) . . . . ?
C20 N13 C18 O9 -176.0(4) . . . . ?
C20 N13 C18 N11 5.4(4) . . . . ?
C20 N13 C34 N14 -90.8(5) . . . . ?
C22 N3 C9 C26 -176.5(3) . . . . ?
C22 C10 C15 C21 178.3(3) . . . . ?
C23 N8 C11 O3 -6.3(6) . . . . ?
C23 N8 C11 N2 172.5(3) . . . . ?
C23 N8 C29 N11 75.0(5) . . . . ?
C23 N8 C29 C20 -173.6(3) . . . . ?
C23 N10 C17 O4 7.1(6) . . . . ?
C23 N10 C17 N9 -172.4(3) . . . . ?
C23 N10 C19 N7 -74.6(5) . . . . ?
C23 N10 C19 C27 172.9(3) . . . . ?
C24 N2 C11 O3 2.5(5) . . . . ?
C24 N2 C11 N8 -176.3(3) . . . . ?
C24 N2 C20 N13 -73.8(4) . . . . ?
C24 N2 C20 C29 174.6(3) . . . . ?
C24 N4 C14 O5 -11.9(6) . . . . ?
C24 N4 C14 N6 168.2(3) . . . . ?
C24 N4 C25 N14 81.5(4) . . . . ?
C24 N4 C25 C31 -166.9(3) . . . . ?
C25 N4 C14 O5 -176.3(4) . . . . ?
C25 N4 C14 N6 3.8(4) . . . . ?
C25 N4 C24 N2 -89.2(4) . . . . ?
C25 N14 C28 O11 179.1(4) . . . . ?
C25 N14 C28 N5 -0.8(5) . . . . ?
C25 N14 C34 N13 84.3(5) . . . . ?
C27 N9 C17 O4 178.0(3) . . . . ?
C27 N9 C17 N10 -2.5(4) . . . . ?
C27 N12 C16 O7 174.3(4) . . . . ?
C27 N12 C16 N7 -5.7(4) . . . . ?
C27 N12 C32 N6 84.1(5) . . . 3_767 ?
C28 N5 C30 N9 107.6(4) . . . 3_767 ?
C28 N5 C31 N6 -113.5(4) . . . . ?
C28 N5 C31 C25 -1.9(4) . . . . ?
C28 N14 C25 N4 111.0(4) . . . . ?
C28 N14 C25 C31 -0.4(4) . . . . ?
C28 N14 C34 N13 -103.7(4) . . . . ?
C29 N8 C11 O3 -177.6(3) . . . . ?
C29 N8 C11 N2 1.2(4) . . . . ?
C29 N8 C23 N10 -88.8(4) . . . . ?
C29 N11 C18 O9 178.1(4) . . . . ?
C29 N11 C18 N13 -3.3(4) . . . . ?
C29 N11 C33 N7 85.8(5) . . . . ?
C30 N5 C28 O11 -8.5(7) . . . . ?
C30 N5 C28 N14 171.4(3) . . . . ?
C30 N5 C31 N6 76.9(5) . . . . ?
C30 N5 C31 C25 -171.5(3) . . . . ?
C30 N9 C17 O4 -11.7(6) 3_767 . . . ?
C30 N9 C17 N10 167.8(3) 3_767 . . . ?
C30 N9 C27 N12 78.4(5) 3_767 . . . ?
C30 N9 C27 C19 -169.2(3) 3_767 . . . ?
C31 N5 C28 O11 -178.1(4) . . . . ?
C31 N5 C28 N14 1.8(5) . . . . ?
C31 N5 C30 N9 -84.0(5) . . . 3_767 ?
C31 N6 C14 O5 176.5(4) . . . . ?
C31 N6 C14 N4 -3.6(4) . . . . ?
C32 N6 C14 O5 11.4(6) 3_767 . . . ?
C32 N6 C14 N4 -168.7(3) 3_767 . . . ?
C32 N6 C31 N5 -81.7(4) 3_767 . . . ?
C32 N6 C31 C25 167.0(3) 3_767 . . . ?
C32 N12 C16 O7 3.3(6) . . . . ?
C32 N12 C16 N7 -176.7(3) . . . . ?
C32 N12 C27 N9 -74.3(5) . . . . ?
C32 N12 C27 C19 173.3(3) . . . . ?
C33 N7 C16 O7 -7.1(6) . . . . ?
C33 N7 C16 N12 172.9(3) . . . . ?
C33 N7 C19 N10 76.9(5) . . . . ?
C33 N7 C19 C27 -170.9(3) . . . . ?
C33 N11 C18 O9 1.7(6) . . . . ?
C33 N11 C18 N13 -179.7(3) . . . . ?
C33 N11 C29 N8 -72.5(5) . . . . ?
C33 N11 C29 C20 176.4(3) . . . . ?
C34 N13 C18 O9 -13.5(6) . . . . ?
C34 N13 C18 N11 167.9(3) . . . . ?
C34 N13 C20 N2 81.0(5) . . . . ?
C34 N13 C20 C29 -167.4(3) . . . . ?
C34 N14 C25 N4 -76.2(5) . . . . ?
C34 N14 C25 C31 172.4(3) . . . . ?
C34 N14 C28 O11 6.3(7) . . . . ?
C34 N14 C28 N5 -173.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.694 -0.835 0.694 805.2 242.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_3                   
;
PROBLEM:  D-H Bond Without Acceptor O8 --H8A . Please Check 
RESPONSE: This alert is generated because of the hydrogen bonds 
between water molecules.
;
# end Validation Reply Form
