# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_p20231130m_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2487980'
loop_
_audit_author_name
_audit_author_address
'xiaowen wang'
;Nankai University
China
;
_audit_update_record             
;
2025-09-14 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cu2 N8 O12 S2, C4 H9 N O'
_chemical_formula_sum            'C38 H41 Cu2 N9 O13 S2'
_chemical_formula_weight         1023.00
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.1953(12)
_cell_length_b                   21.0514(8)
_cell_length_c                   7.9877(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4404.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    140.88(10)
_cell_measurement_theta_max      71.8950
_cell_measurement_theta_min      4.1830
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17130
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.835
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.88(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  26.00   0.50    0.20    --  -47.40  19.00 -60.00   96
  2  ω    -75.00 -49.00   0.50    0.73    -- -104.50  77.00 -60.00   52
  3  ω   -100.00 -53.00   0.50    0.73    -- -104.50  77.00  30.00   94
  4  ω    -63.00 -38.00   0.50    0.73    -- -104.50  61.00  60.00   50
  5  ω     -4.00  21.00   0.50    0.20    --  -47.40  19.00 150.00   50
  6  ω    -58.00 -33.00   0.50    0.73    -- -104.50  55.00 -37.00   50
  7  ω    -61.00 -35.00   0.50    0.73    -- -104.50  61.00 -60.00   52
  8  ω    -18.00   7.00   0.50    0.20    --  -47.40  19.00  60.00   50
  9  ω    -70.00 -33.00   0.50    0.73    -- -104.50  67.00 155.00   74
 10  ω   -152.00 -97.00   0.50    0.73    -- -104.50 -55.00 179.00  110
 11  ω   -164.00 -87.00   0.50    0.73    -- -104.50-116.00 -53.00  154
 12  ω   -118.00 -37.00   0.50    0.20    --  -47.40 -67.00  21.00  162
 13  ω    -12.00  15.00   0.50    0.20    --   47.40 -19.00-180.00   54
 14  ω     71.00 101.00   0.50    0.73    --  105.91 -95.00 150.00   60
 15  ω     39.00  65.00   0.50    0.73    --  105.91 -95.00 150.00   52
 16  ω     34.00  62.00   0.50    0.73    --  105.91 -55.00 179.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0572488000
_diffrn_orient_matrix_UB_12      0.0432064000
_diffrn_orient_matrix_UB_13      0.0015936000
_diffrn_orient_matrix_UB_21      0.0095055000
_diffrn_orient_matrix_UB_22      0.1201206000
_diffrn_orient_matrix_UB_23      0.0560784000
_diffrn_orient_matrix_UB_31      0.0092949000
_diffrn_orient_matrix_UB_32      0.1446825000
_diffrn_orient_matrix_UB_33      -0.0470198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.472
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.518
_reflns_number_gt                4216
_reflns_number_total             6954
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6954
_refine_ls_number_restraints     257
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.068
_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)+(0.1351P)²+14.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2757
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(7)
 0.16(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-C39
 1.54 with sigma of 0.02
 N9-C35
 1.64 with sigma of 0.02
 C31-C30 = C13-C14
 1.42 with sigma of 0.02
 C13-C14 = C31-C30
 1.5 with sigma of 0.02
 C1-C2 = C8-C7 = C19-C20 = C26-C24
 1.39 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
 C11-C10 = C16-C17 = C28-C27 = C33-C34
 1.51 with sigma of 0.02
 C39-C37
 1.538 with sigma of 0.02
4. Rigid bond restraints
 N9, C37, O13, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O8) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C17) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Cu1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C6) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C33) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C29) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C35) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C36) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(O7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C34) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C37) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C39) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C23) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C32) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C24) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C38) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
6. Others
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C4(H4A,H4B), C6(H6A,H6B), C23(H23A,H23B), C21(H21A,H21B),
 C5(H5A,H5B), C14(H14A,H14B), C30(H30A,H30B), C31(H31A,H31B), C13(H13A,H13B)
7.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C9(H9), C20(H20), C7(H7), C1(H1), C8(H8), C24(H24),
 C25(H25), C19(H19), C3(H3), C26(H26)
7.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_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 0.38405(5) 0.24995(8) 0.6186(4) 0.0178(4) Uani 1 1 d . U . . .
Cu2 Cu 0.37675(5) 0.74811(8) 0.6181(4) 0.0168(4) Uani 1 1 d . . . . .
S1 S 0.39534(13) 0.49905(15) 0.7164(4) 0.0204(6) Uani 1 1 d . . . . .
S2 S 0.36731(13) 0.99942(16) 0.5184(4) 0.0233(7) Uani 1 1 d . . . . .
O6 O 0.3947(3) 0.6676(4) 0.5134(12) 0.0203(19) Uani 1 1 d . . . . .
O7 O 0.3592(3) 0.8302(4) 0.7168(12) 0.0184(18) Uani 1 1 d . U . . .
O12 O 0.3748(4) 1.1361(4) 0.4610(12) 0.020(2) Uani 1 1 d . U . . .
O1 O 0.4021(3) 0.3316(4) 0.5116(13) 0.0190(19) Uani 1 1 d . . . . .
O4 O 0.4254(4) 0.5696(4) 0.2760(13) 0.024(2) Uani 1 1 d . U . . .
O11 O 0.3657(3) 1.1671(4) 0.7198(14) 0.021(2) Uani 1 1 d . . . . .
O2 O 0.3931(4) 0.3635(4) 0.7763(15) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.3880(4) 0.6336(5) 0.7795(15) 0.031(3) Uani 1 1 d . . . . .
N2 N 0.5402(4) 0.2467(5) 0.6584(14) 0.017(2) Uani 1 1 d . U . . .
O3 O 0.4298(4) 0.4313(4) 0.2766(13) 0.025(2) Uani 1 1 d . . . . .
O8 O 0.3683(4) 0.8623(5) 0.4518(15) 0.031(3) Uani 1 1 d . U . . .
O9 O 0.3563(5) 0.9298(5) 0.9666(15) 0.040(3) Uani 1 1 d . . . . .
O10 O 0.3591(5) 1.0679(4) 0.9664(14) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.4503(4) 0.7664(4) 0.6625(14) 0.017(2) Uani 1 1 d . . . . .
N6 N 0.5330(4) 0.7516(4) 0.6577(15) 0.020(3) Uani 1 1 d . . . . .
N1 N 0.4567(4) 0.2333(5) 0.6683(16) 0.025(3) Uani 1 1 d . U . . .
N7 N 0.7206(4) 0.7574(4) 0.5590(15) 0.020(2) Uani 1 1 d . . . . .
N8 N 0.8029(4) 0.7719(4) 0.5809(15) 0.019(2) Uani 1 1 d . . . . .
N3 N 0.7287(4) 0.2445(5) 0.5637(15) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.8111(4) 0.2298(4) 0.5769(14) 0.019(2) Uani 1 1 d . U . . .
C34 C 0.3696(4) 1.1252(5) 0.614(2) 0.018(2) Uani 1 1 d D U . . .
C22 C 0.6275(4) 0.7629(6) 0.618(3) 0.023(2) Uani 1 1 d . U . . .
H22A H 0.635346 0.781876 0.728158 0.028 Uiso 1 1 calc R U . . .
H22B H 0.620512 0.797692 0.537496 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4881(4) 0.7290(5) 0.6056(18) 0.015(2) Uani 1 1 d . U . . .
H18 H 0.483551 0.692199 0.538543 0.018 Uiso 1 1 calc R U . . .
C17 C 0.3945(4) 0.6249(5) 0.6365(19) 0.015(2) Uani 1 1 d D U . . .
C10 C 0.4011(4) 0.3741(5) 0.623(2) 0.021(2) Uani 1 1 d D U . . .
C2 C 0.7883(5) 0.1780(5) 0.5089(16) 0.018(2) Uani 1 1 d D . . . .
H2 H 0.806016 0.140765 0.475534 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3615(5) 1.0325(7) 0.825(2) 0.025(3) Uani 1 1 d . U . . .
C9 C 0.4957(5) 0.2702(5) 0.613(2) 0.020(3) Uani 1 1 d . . . . .
H9 H 0.491424 0.308060 0.549411 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5243(5) 0.8084(5) 0.7512(18) 0.020(3) Uani 1 1 d D U . . .
H20 H 0.548858 0.835801 0.800735 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5315(5) 0.1939(6) 0.748(2) 0.025(3) Uani 1 1 d D . . . .
H7 H 0.556535 0.168013 0.800287 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4175(5) 0.4654(6) 0.4173(19) 0.022(3) Uani 1 1 d . U . . .
C33 C 0.3653(5) 1.0578(6) 0.666(2) 0.027(3) Uani 1 1 d D U . . .
C11 C 0.4076(4) 0.4410(5) 0.5700(16) 0.015(2) Uani 1 1 d D U . . .
C1 C 0.7375(5) 0.1858(7) 0.495(2) 0.029(3) Uani 1 1 d D U . . .
H1 H 0.713369 0.157307 0.447432 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4163(4) 0.5337(6) 0.4171(17) 0.015(2) Uani 1 1 d . . . . .
C4 C 0.6798(5) 0.2784(6) 0.562(2) 0.027(3) Uani 1 1 d . . . . .
H4A H 0.673834 0.295410 0.447731 0.032 Uiso 1 1 calc R U . . .
H4B H 0.681799 0.314891 0.639430 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4799(5) 0.1842(6) 0.7490(19) 0.021(3) Uani 1 1 d D U . . .
H8 H 0.462950 0.149000 0.798379 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5886(5) 0.2804(6) 0.625(2) 0.024(2) Uani 1 1 d . U . . .
H6A H 0.594779 0.311378 0.715701 0.028 Uiso 1 1 calc R U . . .
H6B H 0.585167 0.304453 0.518835 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3634(4) 0.8723(5) 0.6019(17) 0.013(2) Uani 1 1 d D U . . .
C24 C 0.7292(5) 0.8200(5) 0.5170(18) 0.019(3) Uani 1 1 d D U . . .
H24 H 0.704948 0.851220 0.484058 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6724(5) 0.7228(6) 0.5570(18) 0.021(3) Uani 1 1 d . U . . .
H23A H 0.675568 0.684803 0.629158 0.025 Uiso 1 1 calc R U . . .
H23B H 0.665463 0.708180 0.441500 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5816(4) 0.7198(5) 0.631(2) 0.020(2) Uani 1 1 d . . . . .
H21A H 0.579266 0.694329 0.527305 0.024 Uiso 1 1 calc R U . . .
H21B H 0.587381 0.689888 0.725027 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7662(4) 0.7300(5) 0.5957(18) 0.017(3) Uani 1 1 d . . . . .
H25 H 0.770807 0.686851 0.627279 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4724(5) 0.8139(6) 0.7524(19) 0.022(3) Uani 1 1 d D U . . .
H19 H 0.454145 0.846513 0.808590 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3626(5) 0.9406(5) 0.6648(16) 0.016(2) Uani 1 1 d D U . . .
C3 C 0.7731(5) 0.2701(6) 0.606(2) 0.028(3) Uani 1 1 d . U . . .
H3 H 0.777153 0.311552 0.651227 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3602(5) 0.9662(6) 0.8231(19) 0.021(3) Uani 1 1 d . U . . .
C5 C 0.6340(4) 0.2365(5) 0.612(2) 0.017(2) Uani 1 1 d . U . . .
H5A H 0.627831 0.203482 0.525791 0.020 Uiso 1 1 calc R U . . .
H5B H 0.640517 0.215442 0.720267 0.020 Uiso 1 1 calc R U . . .
N9 N 0.2748(10) 0.5004(10) 1.012(3) 0.087(5) Uani 1 1 d D U . . .
O13 O 0.2698(7) 0.4159(8) 1.187(3) 0.080(5) Uani 1 1 d . U . . .
C26 C 0.7810(5) 0.8266(6) 0.534(2) 0.034(4) Uani 1 1 d D . . . .
H26 H 0.799143 0.865065 0.515303 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4042(5) 0.5582(5) 0.570(2) 0.025(3) Uani 1 1 d D . . . .
C14 C 0.4440(7) 0.5314(7) 0.141(3) 0.048(4) Uani 1 1 d D U . . .
H14A H 0.481732 0.531239 0.146044 0.057 Uiso 1 1 calc R U . . .
H14B H 0.434201 0.552362 0.034540 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3606(8) 0.9650(8) 1.113(4) 0.063(5) Uani 1 1 d D U . . .
H30A H 0.396368 0.961535 1.152409 0.075 Uiso 1 1 calc R U . . .
H30B H 0.338887 0.944446 1.199139 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2679(11) 0.4360(10) 0.891(3) 0.071(7) Uani 1 1 d D U . . .
H35A H 0.235883 0.414419 0.919537 0.106 Uiso 1 1 calc R U . . .
H35B H 0.296608 0.407051 0.909305 0.106 Uiso 1 1 calc R U . . .
H35C H 0.267018 0.448872 0.773012 0.106 Uiso 1 1 calc R U . . .
C31 C 0.3476(8) 1.0311(7) 1.109(3) 0.056(4) Uani 1 1 d D U . . .
H31A H 0.310332 1.034285 1.128036 0.068 Uiso 1 1 calc R U . . .
H31B H 0.364462 1.051527 1.205933 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2716(10) 0.5590(10) 0.924(3) 0.067(6) Uani 1 1 d . U . . .
H36A H 0.301491 0.563681 0.851077 0.100 Uiso 1 1 calc R U . . .
H36B H 0.270486 0.594151 1.003891 0.100 Uiso 1 1 calc R U . . .
H36C H 0.240510 0.559394 0.855281 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4269(6) 0.4664(6) 0.134(3) 0.042(4) Uani 1 1 d D U . . .
H13A H 0.390811 0.466400 0.096362 0.051 Uiso 1 1 calc R U . . .
H13B H 0.446958 0.444312 0.046238 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2741(12) 0.4743(12) 1.142(4) 0.093(6) Uani 1 1 d D U . . .
C39 C 0.275(3) 0.5460(14) 1.182(9) 0.094(9) Uani 0.5 1 d D U P A 1
H39A H 0.301830 0.566552 1.114267 0.141 Uiso 0.5 1 calc R U P A 1
H39B H 0.282963 0.551992 1.300919 0.141 Uiso 0.5 1 calc R U P A 1
H39C H 0.242088 0.564849 1.155924 0.141 Uiso 0.5 1 calc R U P A 1
C38 C 0.2821(13) 0.5281(14) 1.266(4) 0.035(7) Uani 0.5 1 d D U P A 2
H38A H 0.318754 0.536740 1.276851 0.053 Uiso 0.5 1 calc R U P A 2
H38B H 0.268176 0.515933 1.374935 0.053 Uiso 0.5 1 calc R U P A 2
H38C H 0.264719 0.566368 1.225457 0.053 Uiso 0.5 1 calc R U P A 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 1.976(8) . ?
Cu1 O11 1.981(9) 1_545 ?
Cu1 N1 1.975(12) . ?
Cu1 N4 1.986(10) 3_455 ?
Cu2 O6 1.947(9) . ?
Cu2 O7 1.953(9) . ?
Cu2 N5 1.997(11) . ?
Cu2 N8 2.003(10) 3_465 ?
S1 C11 1.722(12) . ?
S1 C16 1.724(15) . ?
S2 C33 1.704(15) . ?
S2 C28 1.707(13) . ?
O6 C17 1.332(16) . ?
O7 C27 1.281(16) . ?
O12 C34 1.25(2) . ?
O1 C10 1.265(18) . ?
O4 C15 1.378(17) . ?
O4 C14 1.43(2) . ?
O11 C34 1.227(18) . ?
O2 C10 1.26(2) . ?
O5 C17 1.169(19) . ?
N2 C9 1.318(16) . ?
N2 C7 1.340(17) . ?
N2 C6 1.477(15) . ?
O3 C12 1.372(18) . ?
O3 C13 1.36(2) . ?
O8 C27 1.224(19) . ?
O9 C29 1.383(19) . ?
O9 C30 1.39(3) . ?
O10 C32 1.352(19) . ?
O10 C31 1.41(3) . ?
N5 C18 1.343(16) . ?
N5 C19 1.361(17) . ?
N6 C18 1.335(15) . ?
N6 C20 1.428(16) . ?
N6 C21 1.455(15) . ?
N1 C9 1.358(17) . ?
N1 C8 1.361(18) . ?
N7 C24 1.380(15) . ?
N7 C23 1.455(16) . ?
N7 C25 1.359(15) . ?
N8 C25 1.311(15) . ?
N8 C26 1.338(17) . ?
N3 C1 1.373(18) . ?
N3 C4 1.466(16) . ?
N3 C3 1.326(17) . ?
N4 C2 1.357(16) . ?
N4 C3 1.329(17) . ?
C34 C33 1.483(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(18) . ?
C22 C21 1.509(16) . ?
C18 H18 0.9500 . ?
C17 C16 1.523(13) . ?
C10 C11 1.482(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.344(16) . ?
C32 C33 1.38(2) . ?
C32 C29 1.397(17) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.365(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(15) . ?
C12 C11 1.348(19) . ?
C12 C15 1.438(15) . ?
C1 H1 0.9500 . ?
C15 C16 1.363(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.540(17) . ?
C8 H8 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.510(15) . ?
C27 C28 1.524(13) . ?
C24 H24 0.9500 . ?
C24 C26 1.373(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C28 C29 1.37(2) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N9 C35 1.67(2) . ?
N9 C36 1.42(3) . ?
N9 C37 1.17(4) . ?
O13 C37 1.29(3) . ?
C26 H26 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.442(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.433(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C37 C39 1.543(18) . ?
C37 C38 1.52(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 O11 178.5(5) . 1_545 ?
O1 Cu1 N4 88.4(4) . 3_455 ?
O11 Cu1 N4 91.3(4) 1_545 3_455 ?
N1 Cu1 O1 90.6(4) . . ?
N1 Cu1 O11 89.7(4) . 1_545 ?
N1 Cu1 N4 177.2(5) . 3_455 ?
O6 Cu2 O7 178.3(4) . . ?
O6 Cu2 N5 90.6(4) . . ?
O6 Cu2 N8 89.2(4) . 3_465 ?
O7 Cu2 N5 89.1(4) . . ?
O7 Cu2 N8 91.1(4) . 3_465 ?
N5 Cu2 N8 178.0(5) . 3_465 ?
C11 S1 C16 91.5(5) . . ?
C33 S2 C28 92.7(6) . . ?
C17 O6 Cu2 105.6(8) . . ?
C27 O7 Cu2 107.6(7) . . ?
C10 O1 Cu1 107.7(9) . . ?
C15 O4 C14 111.6(10) . . ?
C34 O11 Cu1 109.3(9) . 1_565 ?
C9 N2 C7 108.0(10) . . ?
C9 N2 C6 121.9(10) . . ?
C7 N2 C6 129.8(10) . . ?
C13 O3 C12 113.0(10) . . ?
C29 O9 C30 113.4(12) . . ?
C32 O10 C31 112.3(12) . . ?
C18 N5 Cu2 122.6(8) . . ?
C18 N5 C19 107.2(10) . . ?
C19 N5 Cu2 130.2(9) . . ?
C18 N6 C20 108.7(10) . . ?
C18 N6 C21 124.3(10) . . ?
C20 N6 C21 126.9(10) . . ?
C9 N1 Cu1 123.8(9) . . ?
C9 N1 C8 104.7(11) . . ?
C8 N1 Cu1 131.3(9) . . ?
C24 N7 C23 128.0(10) . . ?
C25 N7 C24 108.3(9) . . ?
C25 N7 C23 123.5(9) . . ?
C25 N8 Cu2 123.6(8) . 3_565 ?
C25 N8 C26 106.9(10) . . ?
C26 N8 Cu2 129.4(8) . 3_565 ?
C1 N3 C4 125.5(11) . . ?
C3 N3 C1 108.6(11) . . ?
C3 N3 C4 124.9(11) . . ?
C2 N4 Cu1 131.5(8) . 3 ?
C3 N4 Cu1 123.7(9) . 3 ?
C3 N4 C2 104.7(11) . . ?
O12 C34 C33 117.3(13) . . ?
O11 C34 O12 123.5(11) . . ?
O11 C34 C33 119.2(14) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C21 C22 C23 107.7(10) . . ?
N5 C18 H18 125.2 . . ?
N6 C18 N5 109.6(10) . . ?
N6 C18 H18 125.2 . . ?
O6 C17 C16 111.4(12) . . ?
O5 C17 O6 128.0(11) . . ?
O5 C17 C16 120.6(13) . . ?
O1 C10 C11 117.8(13) . . ?
O2 C10 O1 124.3(10) . . ?
O2 C10 C11 117.9(12) . . ?
N4 C2 H2 124.1 . . ?
C1 C2 N4 111.8(11) . . ?
C1 C2 H2 124.1 . . ?
O10 C32 C33 123.9(13) . . ?
O10 C32 C29 124.1(14) . . ?
C33 C32 C29 111.9(14) . . ?
N2 C9 N1 111.1(10) . . ?
N2 C9 H9 124.5 . . ?
N1 C9 H9 124.5 . . ?
N6 C20 H20 128.3 . . ?
C19 C20 N6 103.5(11) . . ?
C19 C20 H20 128.3 . . ?
N2 C7 H7 126.4 . . ?
N2 C7 C8 107.1(12) . . ?
C8 C7 H7 126.4 . . ?
O3 C12 C15 121.8(13) . . ?
C11 C12 O3 126.0(11) . . ?
C11 C12 C15 112.2(12) . . ?
C34 C33 S2 119.6(12) . . ?
C32 C33 S2 111.2(10) . . ?
C32 C33 C34 129.2(14) . . ?
C10 C11 S1 117.2(10) . . ?
C12 C11 S1 112.3(8) . . ?
C12 C11 C10 130.2(12) . . ?
N3 C1 H1 128.0 . . ?
C2 C1 N3 104.1(12) . . ?
C2 C1 H1 128.0 . . ?
O4 C15 C12 123.1(12) . . ?
C16 C15 O4 124.5(11) . . ?
C16 C15 C12 112.5(12) . . ?
N3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N3 C4 C5 113.5(10) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N1 C8 C7 109.0(12) . . ?
N1 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C5 113.3(9) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
O7 C27 C28 114.6(11) . . ?
O8 C27 O7 126.2(10) . . ?
O8 C27 C28 119.2(11) . . ?
N7 C24 H24 128.2 . . ?
C26 C24 N7 103.5(11) . . ?
C26 C24 H24 128.2 . . ?
N7 C23 C22 112.9(10) . . ?
N7 C23 H23A 109.0 . . ?
N7 C23 H23B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N6 C21 C22 115.5(9) . . ?
N6 C21 H21A 108.4 . . ?
N6 C21 H21B 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N7 C25 H25 125.1 . . ?
N8 C25 N7 109.9(9) . . ?
N8 C25 H25 125.1 . . ?
N5 C19 C20 111.0(12) . . ?
N5 C19 H19 124.5 . . ?
C20 C19 H19 124.5 . . ?
C27 C28 S2 117.2(9) . . ?
C29 C28 S2 110.5(9) . . ?
C29 C28 C27 132.3(12) . . ?
N3 C3 N4 110.7(11) . . ?
N3 C3 H3 124.6 . . ?
N4 C3 H3 124.6 . . ?
O9 C29 C32 123.0(14) . . ?
C28 C29 O9 123.3(12) . . ?
C28 C29 C32 113.7(13) . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C6 C5 C4 106.4(9) . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.6 . . ?
C36 N9 C35 114(2) . . ?
C37 N9 C35 97.4(19) . . ?
C37 N9 C36 147(2) . . ?
N8 C26 C24 111.3(12) . . ?
N8 C26 H26 124.3 . . ?
C24 C26 H26 124.3 . . ?
C17 C16 S1 114.0(11) . . ?
C15 C16 S1 111.5(8) . . ?
C15 C16 C17 134.5(13) . . ?
O4 C14 H14A 108.0 . . ?
O4 C14 H14B 108.0 . . ?
O4 C14 C13 117.2(17) . . ?
H14A C14 H14B 107.2 . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
O9 C30 H30A 107.7 . . ?
O9 C30 H30B 107.7 . . ?
O9 C30 C31 119(2) . . ?
H30A C30 H30B 107.1 . . ?
C31 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O10 C31 C30 120(2) . . ?
O10 C31 H31A 107.3 . . ?
O10 C31 H31B 107.3 . . ?
C30 C31 H31A 107.3 . . ?
C30 C31 H31B 107.3 . . ?
H31A C31 H31B 106.9 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C13 C14 117.6(17) . . ?
O3 C13 H13A 107.9 . . ?
O3 C13 H13B 107.9 . . ?
C14 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
N9 C37 O13 134(3) . . ?
N9 C37 C39 74(3) . . ?
N9 C37 C38 103(2) . . ?
O13 C37 C39 151(4) . . ?
O13 C37 C38 123(3) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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 C10 O2 4.1(15) . . . . ?
Cu1 O1 C10 C11 -173.2(8) . . . . ?
Cu1 O11 C34 O12 -12.3(15) 1_565 . . . ?
Cu1 O11 C34 C33 171.0(9) 1_565 . . . ?
Cu1 N1 C9 N2 -177.3(9) . . . . ?
Cu1 N1 C8 C7 178.6(11) . . . . ?
Cu1 N4 C2 C1 -176.1(11) 3 . . . ?
Cu1 N4 C3 N3 178.7(10) 3 . . . ?
Cu2 O6 C17 O5 -4.0(16) . . . . ?
Cu2 O6 C17 C16 175.8(8) . . . . ?
Cu2 O7 C27 O8 12.2(15) . . . . ?
Cu2 O7 C27 C28 -167.2(7) . . . . ?
Cu2 N5 C18 N6 -178.3(8) . . . . ?
Cu2 N5 C19 C20 179.7(9) . . . . ?
Cu2 N8 C25 N7 -178.6(9) 3_565 . . . ?
Cu2 N8 C26 C24 177.9(11) 3_565 . . . ?
S2 C28 C29 O9 -179.9(11) . . . . ?
S2 C28 C29 C32 0.7(15) . . . . ?
O6 C17 C16 S1 -171.0(8) . . . . ?
O6 C17 C16 C15 6(2) . . . . ?
O7 C27 C28 S2 -179.3(8) . . . . ?
O7 C27 C28 C29 3.0(19) . . . . ?
O12 C34 C33 S2 -0.3(16) . . . . ?
O12 C34 C33 C32 177.0(14) . . . . ?
O1 C10 C11 S1 169.1(9) . . . . ?
O1 C10 C11 C12 -4.0(19) . . . . ?
O4 C15 C16 S1 179.8(9) . . . . ?
O4 C15 C16 C17 3(2) . . . . ?
O4 C14 C13 O3 -49(2) . . . . ?
O11 C34 C33 S2 176.5(9) . . . . ?
O11 C34 C33 C32 -6(2) . . . . ?
O2 C10 C11 S1 -8.4(15) . . . . ?
O2 C10 C11 C12 178.5(13) . . . . ?
O5 C17 C16 S1 8.9(16) . . . . ?
O5 C17 C16 C15 -174.6(15) . . . . ?
N2 C7 C8 N1 -3.4(17) . . . . ?
N2 C6 C5 C4 175.2(13) . . . . ?
O3 C12 C11 S1 178.4(10) . . . . ?
O3 C12 C11 C10 -8(2) . . . . ?
O3 C12 C15 O4 3(2) . . . . ?
O3 C12 C15 C16 -178.8(12) . . . . ?
O8 C27 C28 S2 1.3(15) . . . . ?
O8 C27 C28 C29 -176.5(14) . . . . ?
O9 C30 C31 O10 -37(3) . . . . ?
O10 C32 C33 S2 -179.8(12) . . . . ?
O10 C32 C33 C34 3(2) . . . . ?
O10 C32 C29 O9 0(2) . . . . ?
O10 C32 C29 C28 179.3(14) . . . . ?
N6 C20 C19 N5 -2.2(15) . . . . ?
N7 C24 C26 N8 0.8(19) . . . . ?
N3 C4 C5 C6 172.8(13) . . . . ?
N4 C2 C1 N3 -2.5(17) . . . . ?
C18 N5 C19 C20 1.3(16) . . . . ?
C18 N6 C20 C19 2.3(15) . . . . ?
C18 N6 C21 C22 150.7(14) . . . . ?
C2 N4 C3 N3 1.7(18) . . . . ?
C32 O10 C31 C30 26(3) . . . . ?
C9 N2 C7 C8 2.6(17) . . . . ?
C9 N2 C6 C5 -153.7(14) . . . . ?
C9 N1 C8 C7 2.8(16) . . . . ?
C20 N6 C18 N5 -1.6(15) . . . . ?
C20 N6 C21 C22 -34(2) . . . . ?
C7 N2 C9 N1 -0.9(17) . . . . ?
C7 N2 C6 C5 33(2) . . . . ?
C12 O3 C13 C14 38.7(19) . . . . ?
C12 C15 C16 S1 1.2(14) . . . . ?
C12 C15 C16 C17 -175.4(13) . . . . ?
C33 S2 C28 C27 -178.9(9) . . . . ?
C33 S2 C28 C29 -0.6(11) . . . . ?
C33 C32 C29 O9 -179.8(14) . . . . ?
C33 C32 C29 C28 -0.4(18) . . . . ?
C11 S1 C16 C17 176.9(10) . . . . ?
C11 S1 C16 C15 -0.4(10) . . . . ?
C11 C12 C15 O4 179.7(11) . . . . ?
C11 C12 C15 C16 -1.6(17) . . . . ?
C1 N3 C4 C5 47(2) . . . . ?
C1 N3 C3 N4 -3.4(19) . . . . ?
C15 O4 C14 C13 31(2) . . . . ?
C15 C12 C11 S1 1.3(14) . . . . ?
C15 C12 C11 C10 174.7(12) . . . . ?
C4 N3 C1 C2 172.7(13) . . . . ?
C4 N3 C3 N4 -172.7(13) . . . . ?
C8 N1 C9 N2 -1.2(16) . . . . ?
C6 N2 C9 N1 -175.3(12) . . . . ?
C6 N2 C7 C8 176.5(13) . . . . ?
C27 C28 C29 O9 -2(2) . . . . ?
C27 C28 C29 C32 178.6(12) . . . . ?
C24 N7 C23 C22 -39(2) . . . . ?
C24 N7 C25 N8 0.7(16) . . . . ?
C23 N7 C24 C26 -177.4(14) . . . . ?
C23 N7 C25 N8 177.4(12) . . . . ?
C23 C22 C21 N6 -169.2(13) . . . . ?
C21 N6 C18 N5 174.4(11) . . . . ?
C21 N6 C20 C19 -173.6(12) . . . . ?
C21 C22 C23 N7 -172.7(12) . . . . ?
C25 N7 C24 C26 -0.9(16) . . . . ?
C25 N7 C23 C22 145.0(14) . . . . ?
C25 N8 C26 C24 -0.5(19) . . . . ?
C19 N5 C18 N6 0.2(15) . . . . ?
C28 S2 C33 C34 178.2(11) . . . . ?
C28 S2 C33 C32 0.4(11) . . . . ?
C3 N3 C1 C2 3.5(17) . . . . ?
C3 N3 C4 C5 -145.6(15) . . . . ?
C3 N4 C2 C1 0.5(17) . . . . ?
C29 O9 C30 C31 25(3) . . . . ?
C29 C32 C33 S2 -0.1(16) . . . . ?
C29 C32 C33 C34 -177.6(13) . . . . ?
C26 N8 C25 N7 -0.1(17) . . . . ?
C16 S1 C11 C10 -174.9(10) . . . . ?
C16 S1 C11 C12 -0.5(10) . . . . ?
C14 O4 C15 C12 -9.4(17) . . . . ?
C14 O4 C15 C16 172.1(13) . . . . ?
C30 O9 C29 C32 -8(2) . . . . ?
C30 O9 C29 C28 172.6(15) . . . . ?
C35 N9 C37 O13 0(5) . . . . ?
C35 N9 C37 C39 -175(3) . . . . ?
C35 N9 C37 C38 178(2) . . . . ?
C31 O10 C32 C33 171.0(15) . . . . ?
C31 O10 C32 C29 -9(2) . . . . ?
C36 N9 C37 O13 166(4) . . . . ?
C36 N9 C37 C39 -9(6) . . . . ?
C36 N9 C37 C38 -16(7) . . . . ?
C13 O3 C12 C11 166.5(13) . . . . ?
C13 O3 C12 C15 -16.7(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.038 159 44 ' '
2 0.500 0.000 -0.046 159 44 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.865
_oxdiff_exptl_absorpt_empirical_full_min 0.409
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(7)
2 0.16(7)

# start Validation Reply Form
_vrf_PLAT341_p20231130m_auto_sq  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01815 Ang.  
RESPONSE: Because the solvent molecules showed some disorder.
;
# 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_p20240725e_auto
_database_code_depnum_ccdc_archive 'CCDC 2487981'
loop_
_audit_author_name
_audit_author_address
'xiaowen wang'
;Nankai University
China
;
_audit_update_record             
;
2025-09-14 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Cu N4 O6 S, C4 H9 N O'
_chemical_formula_sum            'C22 H27 Cu N5 O7 S'
_chemical_formula_weight         569.08
_chemical_absolute_configuration .
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1789(3)
_cell_length_b                   8.09640(10)
_cell_length_c                   20.9557(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2405.67(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14097
_cell_measurement_temperature    80.0(2)
_cell_measurement_theta_max      76.1640
_cell_measurement_theta_min      5.8580
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27635
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.505
_diffrn_reflns_theta_min         4.219
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    128.00 162.00   0.50    0.34    --  105.29 125.00-150.00   68
  2  ω     80.00 116.00   0.50    0.34    --  105.29 125.00-150.00   72
  3  ω     50.00  76.00   0.50    0.34    --  105.29 -62.00-125.00   52
  4  ω     46.00  71.00   0.50    0.34    --  105.29 -61.00-180.00   50
  5  ω    -15.00  62.00   0.50    0.09    --   47.14 -62.00-125.00  154
  6  ω     20.00  72.00   0.50    0.09    --   47.14-125.00-120.00  104
  7  ω     36.00 111.00   0.50    0.34    --  105.29-125.00-180.00  150
  8  ω     38.00 111.00   0.50    0.34    --  105.29-125.00  30.00  146
  9  ω     81.00 107.00   0.50    0.34    --  105.29-125.00  90.00   52
 10  ω     45.00 111.00   0.50    0.34    --  105.29-125.00 120.00  132
 11  ω     37.00  64.00   0.50    0.34    --  105.29-125.00  90.00   54
 12  ω     25.00  79.00   0.50    0.09    --   47.14-125.00  90.00  108
 13  ω     74.00 102.00   0.50    0.34    --  105.29 -95.00 150.00   56
 14  ω     39.00  78.00   0.50    0.34    --  105.29 -95.00 -30.00   78
 15  ω     46.00 103.00   0.50    0.34    --  105.29 -95.00-120.00  114
 16  ω     40.00  98.00   0.50    0.34    --  105.29 -95.00-180.00  116
 17  ω     36.00  64.00   0.50    0.09    --   47.14  62.00  11.00   56
 18  ω     69.00 120.00   0.50    0.09    --   47.14  62.00  11.00  102
 19  ω     93.00 177.00   0.50    0.34    --  105.29  45.00 -90.00  168
 20  ω    102.00 177.00   0.50    0.34    --  105.29  45.00 -60.00  150
 21  ω     90.00 178.00   0.50    0.34    --  105.29  62.00  11.00  176
 22  ω    145.00 171.00   0.50    0.34    --  105.29  15.00  90.00   52
 23  ω    111.00 138.00   0.50    0.34    --  105.29  15.00  90.00   54
 24  ω    -46.00  25.00   0.50    0.09    --  -47.14  62.00  11.00  142
 25  ω    -11.00  24.00   0.50    0.09    --  -47.14  19.00   0.00   70
 26  ω    -14.00  26.00   0.50    0.09    --  -47.14  19.00 -30.00   80
 27  ω   -111.00 -83.00   0.50    0.34    -- -104.50 125.00 120.00   56
 28  ω   -123.00 -93.00   0.50    0.34    -- -104.50 141.00 131.16   60
 29  ω    -71.00 -36.00   0.50    0.34    -- -104.50 125.00 120.00   70
 30  ω    -60.00 -35.00   0.50    0.34    -- -104.50 125.00  30.00   50
 31  ω    -91.00 -52.00   0.50    0.34    -- -104.50 125.00   0.00   78
 32  ω   -111.00 -79.00   0.50    0.34    -- -104.50 125.00  30.00   64
 33  ω   -108.00 -70.00   0.50    0.34    -- -104.50 110.00 -74.27   76
 34  ω    -98.00 -72.00   0.50    0.34    -- -104.50  77.00   0.00   52
 35  ω    -67.00 -36.00   0.50    0.34    -- -104.50  61.00 150.00   62
 36  ω    -68.00 -43.00   0.50    0.34    -- -104.50  62.00  11.00   50
 37  ω    -65.00 -38.00   0.50    0.34    -- -104.50  61.00-150.00   54
 38  ω   -120.00 -92.00   0.50    0.34    -- -104.50 -62.00-125.00   56
 39  ω   -171.00 -89.00   0.50    0.34    -- -104.50 -61.00-150.00  164
 40  ω   -174.00-128.00   0.50    0.34    -- -104.50 -62.00-125.00   92
 41  ω   -114.00 -45.00   0.50    0.09    --  -47.14 -62.00-125.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0984092000
_diffrn_orient_matrix_UB_12      0.0290481000
_diffrn_orient_matrix_UB_13      -0.0291803000
_diffrn_orient_matrix_UB_21      -0.0147505000
_diffrn_orient_matrix_UB_22      -0.0448769000
_diffrn_orient_matrix_UB_23      -0.1485760000
_diffrn_orient_matrix_UB_31      -0.0437216000
_diffrn_orient_matrix_UB_32      -0.0504320000
_diffrn_orient_matrix_UB_33      0.1152231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.784
_reflns_number_gt                4256
_reflns_number_total             4512
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+9.2635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(6)
 0.50(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H21b-H19b
 1.9 with sigma of 0.02
4. Rigid bond restraints
 N5, C21, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, O7, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C23) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C12(H12a,H12b), C13(H13a,H13b), C5(H5a,H5b),
 C4(H4a,H4b)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C11(H11), C17(H17), C10(H10), C9(H9)
6.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C20(H20a,H20b,H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.02223(7) 0.50130(14) 0.67138(7) 0.0156(3) Uani 1 1 d . . . . .
S1 S 1.02750(14) 0.59739(19) 0.42116(10) 0.0180(4) Uani 1 1 d . . . . .
O2 O 1.0174(4) 0.3952(7) 0.2519(3) 0.0177(11) Uani 1 1 d . . . . .
O1 O 0.9958(4) 0.6546(7) 0.2856(3) 0.0218(12) Uani 1 1 d . . . . .
O6 O 1.0606(4) 0.4015(6) 0.5897(2) 0.0160(10) Uani 1 1 d . . . . .
O3 O 1.0393(4) 0.1531(7) 0.3527(3) 0.0207(12) Uani 1 1 d . . . . .
O4 O 1.0637(4) 0.1571(6) 0.4903(3) 0.0217(11) Uani 1 1 d . . . . .
O5 O 1.0355(4) 0.6617(8) 0.5572(3) 0.0241(13) Uani 1 1 d . . . . .
N4 N 0.1556(4) 0.5579(8) 0.6916(3) 0.0179(13) Uani 1 1 d . . . . .
N3 N 0.3074(4) 0.5859(7) 0.6781(3) 0.0200(13) Uani 1 1 d . . . . .
N1 N 0.8894(4) 0.4415(8) 0.6513(3) 0.0182(13) Uani 1 1 d . . . . .
N2 N 0.7361(4) 0.4132(8) 0.6636(3) 0.0220(13) Uani 1 1 d . . . . .
O7 O 0.7827(5) 1.0331(10) 0.5052(3) 0.0438(17) Uani 1 1 d . U . . .
C16 C 0.2257(5) 0.5434(9) 0.6510(4) 0.0185(15) Uani 1 1 d . . . . .
H16 H 0.219178 0.507437 0.608067 0.022 Uiso 1 1 calc R U . . .
C3 C 1.0391(5) 0.2944(9) 0.3873(3) 0.0152(15) Uani 1 1 d . . . . .
C1 C 1.0118(5) 0.5050(9) 0.2954(4) 0.0171(15) Uani 1 1 d . . . . .
C18 C 0.2883(6) 0.6315(10) 0.7408(4) 0.0230(16) Uani 1 1 d . . . . .
H18 H 0.332179 0.667873 0.772017 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4749(5) 0.5034(10) 0.6870(3) 0.0192(18) Uani 1 1 d . . . . .
H14A H 0.454391 0.390100 0.698095 0.023 Uiso 1 1 calc R U . . .
H14B H 0.483216 0.566060 0.727126 0.023 Uiso 1 1 calc R U . . .
C8 C 1.0483(6) 0.5122(10) 0.5470(4) 0.0179(15) Uani 1 1 d . . . . .
C11 C 0.8176(6) 0.4688(9) 0.6880(4) 0.0208(16) Uani 1 1 d . . . . .
H11 H 0.822175 0.522807 0.728079 0.025 Uiso 1 1 calc R U . . .
C2 C 1.0264(5) 0.4491(10) 0.3624(4) 0.0178(15) Uani 1 1 d . . . . .
C6 C 1.0501(5) 0.2968(9) 0.4551(4) 0.0150(14) Uani 1 1 d . . . . .
C17 C 0.1944(6) 0.6132(11) 0.7479(4) 0.0229(16) Uani 1 1 d . . . . .
H17 H 0.160200 0.635048 0.785954 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0456(5) 0.4541(9) 0.4805(4) 0.0158(14) Uani 1 1 d . . . . .
C15 C 0.4001(6) 0.5855(10) 0.6467(4) 0.0227(16) Uani 1 1 d . . . . .
H15A H 0.419217 0.700744 0.637774 0.027 Uiso 1 1 calc R U . . .
H15B H 0.395035 0.526790 0.605399 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7590(6) 0.3418(10) 0.6052(4) 0.0229(16) Uani 1 1 d . . . . .
H10 H 0.716871 0.290925 0.575916 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8527(5) 0.3595(9) 0.5986(4) 0.0207(15) Uani 1 1 d . . . . .
H9 H 0.888510 0.321672 0.563172 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6432(6) 0.4198(11) 0.6933(4) 0.0253(17) Uani 1 1 d . . . . .
H12A H 0.647636 0.484548 0.733273 0.030 Uiso 1 1 calc R U . . .
H12B H 0.623609 0.306260 0.704757 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5691(6) 0.4954(10) 0.6514(4) 0.0210(16) Uani 1 1 d . . . . .
H13A H 0.561770 0.428434 0.612151 0.025 Uiso 1 1 calc R U . . .
H13B H 0.588662 0.608091 0.638716 0.025 Uiso 1 1 calc R U . . .
C5 C 1.0379(8) 0.0107(11) 0.4553(4) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.968322 0.000602 0.454482 0.039 Uiso 1 1 calc R U . . .
H5B H 1.063520 -0.087685 0.477430 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0742(8) 0.0150(10) 0.3889(4) 0.031(2) Uani 1 1 d . . . . .
H4A H 1.143926 0.019874 0.390067 0.037 Uiso 1 1 calc R U . . .
H4B H 1.056017 -0.088575 0.367023 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7909(8) 0.7711(15) 0.3650(5) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.730760 0.781205 0.342257 0.066 Uiso 1 1 calc R U . . .
H19B H 0.799423 0.656655 0.379107 0.066 Uiso 1 1 calc DR U . . .
H19C H 0.842668 0.802026 0.336431 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7839(8) 0.7197(15) 0.4958(6) 0.052(3) Uani 1 1 d . U . . .
H21A H 0.849130 0.684059 0.503007 0.079 Uiso 1 1 calc R U . . .
H21B H 0.754611 0.648653 0.463575 0.079 Uiso 1 1 calc DR U . . .
H21C H 0.748452 0.711813 0.535819 0.079 Uiso 1 1 calc R U . . .
N5 N 0.7906(12) 0.878(2) 0.4194(10) 0.102(5) Uani 1 1 d . U . . .
C20 C 0.7882(9) 1.089(2) 0.3848(7) 0.070(4) Uani 1 1 d . . . . .
H20A H 0.844768 1.106551 0.358699 0.105 Uiso 1 1 calc R U . . .
H20B H 0.786806 1.171195 0.419281 0.105 Uiso 1 1 calc R U . . .
H20C H 0.731933 1.102118 0.358115 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7834(14) 0.907(3) 0.4714(10) 0.094(5) Uani 1 1 d . U . . .


_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 O2 1.966(5) 2_765 ?
Cu1 O6 1.969(5) . ?
Cu1 N4 1.992(6) 1_655 ?
Cu1 N1 1.989(6) . ?
S1 C2 1.720(8) . ?
S1 C7 1.720(8) . ?
O2 C1 1.277(10) . ?
O1 C1 1.249(10) . ?
O6 C8 1.279(10) . ?
O3 C3 1.354(9) . ?
O3 C4 1.439(10) . ?
O4 C6 1.365(9) . ?
O4 C5 1.441(10) . ?
O5 C8 1.243(10) . ?
N4 C16 1.313(10) . ?
N4 C17 1.377(10) . ?
N3 C16 1.334(10) . ?
N3 C18 1.392(11) . ?
N3 C15 1.469(10) . ?
N1 C11 1.294(10) . ?
N1 C9 1.391(10) . ?
N2 C11 1.341(10) . ?
N2 C10 1.393(10) . ?
N2 C12 1.457(10) . ?
O7 C23 1.25(2) . ?
C16 H16 0.9500 . ?
C3 C2 1.369(11) . ?
C3 C6 1.429(9) . ?
C1 C2 1.489(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.347(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.510(11) . ?
C14 C13 1.530(10) . ?
C8 C7 1.471(11) . ?
C11 H11 0.9500 . ?
C6 C7 1.382(10) . ?
C17 H17 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.344(11) . ?
C9 H9 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.501(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.484(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 N5 1.43(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C23 1.60(2) . ?
N5 C20 1.86(2) . ?
N5 C23 1.12(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O2 Cu1 O6 178.8(2) 2_765 . ?
O2 Cu1 N4 89.5(3) 2_765 1_655 ?
O2 Cu1 N1 90.8(2) 2_765 . ?
O6 Cu1 N4 91.0(2) . 1_655 ?
O6 Cu1 N1 88.7(2) . . ?
N1 Cu1 N4 179.2(3) . 1_655 ?
C2 S1 C7 92.8(3) . . ?
C1 O2 Cu1 107.4(5) . 2_764 ?
C8 O6 Cu1 106.5(5) . . ?
C3 O3 C4 112.1(6) . . ?
C6 O4 C5 111.7(6) . . ?
C16 N4 Cu1 124.1(5) . 1_455 ?
C16 N4 C17 106.4(6) . . ?
C17 N4 Cu1 129.5(5) . 1_455 ?
C16 N3 C18 107.5(7) . . ?
C16 N3 C15 125.8(7) . . ?
C18 N3 C15 126.7(6) . . ?
C11 N1 Cu1 125.3(6) . . ?
C11 N1 C9 105.0(6) . . ?
C9 N1 Cu1 129.7(5) . . ?
C11 N2 C10 105.8(6) . . ?
C11 N2 C12 127.2(7) . . ?
C10 N2 C12 127.0(7) . . ?
N4 C16 N3 111.0(7) . . ?
N4 C16 H16 124.5 . . ?
N3 C16 H16 124.5 . . ?
O3 C3 C2 124.7(7) . . ?
O3 C3 C6 122.9(7) . . ?
C2 C3 C6 112.4(7) . . ?
O2 C1 C2 116.9(7) . . ?
O1 C1 O2 124.6(7) . . ?
O1 C1 C2 118.5(7) . . ?
N3 C18 H18 127.2 . . ?
C17 C18 N3 105.5(7) . . ?
C17 C18 H18 127.2 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C15 C14 C13 111.1(6) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
O6 C8 C7 116.3(7) . . ?
O5 C8 O6 125.6(8) . . ?
O5 C8 C7 118.0(7) . . ?
N1 C11 N2 113.3(7) . . ?
N1 C11 H11 123.4 . . ?
N2 C11 H11 123.4 . . ?
C3 C2 S1 111.4(6) . . ?
C3 C2 C1 131.0(7) . . ?
C1 C2 S1 117.6(6) . . ?
O4 C6 C3 122.8(7) . . ?
O4 C6 C7 124.2(7) . . ?
C7 C6 C3 113.0(7) . . ?
N4 C17 H17 125.2 . . ?
C18 C17 N4 109.6(7) . . ?
C18 C17 H17 125.2 . . ?
C8 C7 S1 118.2(6) . . ?
C6 C7 S1 110.5(6) . . ?
C6 C7 C8 131.2(7) . . ?
N3 C15 C14 112.3(7) . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N2 C10 H10 127.0 . . ?
C9 C10 N2 106.1(7) . . ?
C9 C10 H10 127.0 . . ?
N1 C9 H9 125.1 . . ?
C10 C9 N1 109.8(7) . . ?
C10 C9 H9 125.1 . . ?
N2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
N2 C12 C13 113.4(7) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 C14 110.1(6) . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
O4 C5 H5A 109.3 . . ?
O4 C5 H5B 109.3 . . ?
O4 C5 C4 111.7(8) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
O3 C4 C5 113.2(8) . . ?
O3 C4 H4A 108.9 . . ?
O3 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
C19 N5 C20 104.3(14) . . ?
C23 N5 C19 154(2) . . ?
C23 N5 C20 101.0(17) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C23 C21 126.7(17) . . ?
N5 C23 O7 136(2) . . ?
N5 C23 C21 96.8(18) . . ?

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 O2 C1 O1 -8.4(9) 2_764 . . . ?
Cu1 O2 C1 C2 172.2(5) 2_764 . . . ?
Cu1 O6 C8 O5 14.6(10) . . . . ?
Cu1 O6 C8 C7 -162.9(6) . . . . ?
Cu1 N4 C16 N3 -178.3(5) 1_455 . . . ?
Cu1 N4 C17 C18 178.2(6) 1_455 . . . ?
Cu1 N1 C11 N2 -178.7(5) . . . . ?
Cu1 N1 C9 C10 178.6(6) . . . . ?
O2 C1 C2 S1 175.5(6) . . . . ?
O2 C1 C2 C3 -5.1(12) . . . . ?
O1 C1 C2 S1 -3.9(10) . . . . ?
O1 C1 C2 C3 175.5(8) . . . . ?
O6 C8 C7 S1 179.0(5) . . . . ?
O6 C8 C7 C6 3.2(13) . . . . ?
O3 C3 C2 S1 178.4(6) . . . . ?
O3 C3 C2 C1 -1.0(13) . . . . ?
O3 C3 C6 O4 1.4(11) . . . . ?
O3 C3 C6 C7 -178.7(6) . . . . ?
O4 C6 C7 S1 -179.8(6) . . . . ?
O4 C6 C7 C8 -3.7(13) . . . . ?
O4 C5 C4 O3 -59.8(12) . . . . ?
O5 C8 C7 S1 1.4(11) . . . . ?
O5 C8 C7 C6 -174.5(8) . . . . ?
N3 C18 C17 N4 0.0(10) . . . . ?
N2 C10 C9 N1 -0.4(9) . . . . ?
N2 C12 C13 C14 -177.9(6) . . . . ?
C16 N4 C17 C18 -0.1(9) . . . . ?
C16 N3 C18 C17 0.1(9) . . . . ?
C16 N3 C15 C14 -133.0(8) . . . . ?
C3 O3 C4 C5 42.3(11) . . . . ?
C3 C6 C7 S1 0.2(8) . . . . ?
C3 C6 C7 C8 176.3(8) . . . . ?
C18 N3 C16 N4 -0.1(9) . . . . ?
C18 N3 C15 C14 47.6(10) . . . . ?
C11 N1 C9 C10 0.7(9) . . . . ?
C11 N2 C10 C9 0.0(9) . . . . ?
C11 N2 C12 C13 127.9(8) . . . . ?
C2 S1 C7 C8 -177.0(6) . . . . ?
C2 S1 C7 C6 -0.3(6) . . . . ?
C2 C3 C6 O4 -180.0(6) . . . . ?
C2 C3 C6 C7 0.0(9) . . . . ?
C6 O4 C5 C4 44.6(11) . . . . ?
C6 C3 C2 S1 -0.2(8) . . . . ?
C6 C3 C2 C1 -179.6(7) . . . . ?
C17 N4 C16 N3 0.1(9) . . . . ?
C7 S1 C2 C3 0.3(6) . . . . ?
C7 S1 C2 C1 179.8(6) . . . . ?
C15 N3 C16 N4 -179.6(7) . . . . ?
C15 N3 C18 C17 179.6(7) . . . . ?
C15 C14 C13 C12 177.7(7) . . . . ?
C10 N2 C11 N1 0.4(9) . . . . ?
C10 N2 C12 C13 -54.9(11) . . . . ?
C9 N1 C11 N2 -0.7(9) . . . . ?
C12 N2 C11 N1 178.1(7) . . . . ?
C12 N2 C10 C9 -177.6(7) . . . . ?
C13 C14 C15 N3 176.5(6) . . . . ?
C5 O4 C6 C3 -17.2(10) . . . . ?
C5 O4 C6 C7 162.8(8) . . . . ?
C4 O3 C3 C2 167.4(8) . . . . ?
C4 O3 C3 C6 -14.1(10) . . . . ?
C19 N5 C23 O7 -174(3) . . . . ?
C19 N5 C23 C21 11(5) . . . . ?
C20 N5 C23 O7 -7(3) . . . . ?
C20 N5 C23 C21 178.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.693
_oxdiff_exptl_absorpt_empirical_full_min 0.205
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(6)
2 0.50(6)

