# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_exp_20219
_database_code_depnum_ccdc_archive 'CCDC 2070124'
loop_
_audit_author_name
_audit_author_address
'Li ZhiWei'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H96 Cu2 N4 O8 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C84 H102 Cu2 N6 O8 S2'
_chemical_formula_weight         1514.91
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.0996(2)
_cell_length_b                   14.3061(2)
_cell_length_c                   20.0620(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4860(10)
_cell_angle_gamma                90
_cell_volume                     4511.44(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12559
_cell_measurement_temperature    198(20)
_cell_measurement_theta_max      61.1190
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23127
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        61.056
_diffrn_reflns_theta_max         61.056
_diffrn_reflns_theta_min         4.179
_diffrn_ambient_temperature      198(20)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5099   57.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega   47.00   80.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5099   57.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   62.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5099  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00  130.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   61.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega  123.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500 -111.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   17.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   25.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -94.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   75.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  119.00  144.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   21.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -30.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   32.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   50.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -77.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 21 omega   52.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500 -111.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega   20.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500 -111.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   67.00  132.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500   45.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   80.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       86.3500  -91.0000  115.7620 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0431125000
_diffrn_orient_matrix_UB_12      -0.0961406000
_diffrn_orient_matrix_UB_13      0.0001240000
_diffrn_orient_matrix_UB_21      -0.0853335000
_diffrn_orient_matrix_UB_22      0.0428516000
_diffrn_orient_matrix_UB_23      -0.0366926000
_diffrn_orient_matrix_UB_31      0.0210334000
_diffrn_orient_matrix_UB_32      -0.0229622000
_diffrn_orient_matrix_UB_33      -0.0696204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6160
_reflns_number_total             6864
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.071
_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)+(0.1515P)²+1.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C41(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) H42C(0.5) N3(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5) C43(0.5) N4(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C9(H9), C26(H26), C16(H16), C24(H24), C28(H28), C7(H7), C18(H18),
 C17(H17), C23(H23), C22(H22), C30(H30)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C), C5(H5A,H5B,H5C),
 C39(H39A,H39B,H39C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C13(H13A,H13B,H13C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C)
;
_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 0.47469(2) 0.67612(3) 0.37904(2) 0.0493(2) Uani 1 1 d . . . . .
S1 S 0.40719(5) 0.70462(6) 0.65006(4) 0.0602(3) Uani 1 1 d . . . . .
O1 O 0.57293(12) 0.65662(17) 0.34012(11) 0.0585(5) Uani 1 1 d . . . . .
O2 O 0.62943(13) 0.25975(18) 0.61688(13) 0.0679(6) Uani 1 1 d . . . . .
O3 O 0.34733(14) 0.64971(19) 0.60312(13) 0.0693(6) Uani 1 1 d . . . . .
O4 O 0.37859(18) 0.76613(19) 0.69740(14) 0.0788(7) Uani 1 1 d . . . . .
N2 N 0.60133(14) 0.41871(18) 0.66628(12) 0.0501(6) Uani 1 1 d . . . . .
N1 N 0.55485(15) 0.74049(18) 0.44981(12) 0.0502(6) Uani 1 1 d . . . . .
C25 C 0.57517(17) 0.4959(2) 0.70107(15) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.53294(17) 0.7841(2) 0.50685(14) 0.0492(7) Uani 1 1 d . . . . .
C1 C 0.64107(18) 0.6931(2) 0.37667(15) 0.0494(7) Uani 1 1 d . . . . .
C27 C 0.68373(17) 0.3975(2) 0.67215(14) 0.0522(7) Uani 1 1 d . . . . .
C20 C 0.48609(18) 0.7331(2) 0.54421(15) 0.0518(7) Uani 1 1 d . . . . .
H20 H 0.468997 0.672536 0.531097 0.062 Uiso 1 1 calc R U . . .
C19 C 0.46455(19) 0.7727(2) 0.60151(15) 0.0537(7) Uani 1 1 d . . . . .
C9 C 0.70715(19) 0.7802(2) 0.48196(16) 0.0574(7) Uani 1 1 d . . . . .
H9 H 0.702544 0.809506 0.522385 0.069 Uiso 1 1 calc R U . . .
C10 C 0.63359(17) 0.7414(2) 0.43848(14) 0.0481(6) Uani 1 1 d . . . . .
C21 C 0.48375(19) 0.6281(2) 0.69774(15) 0.0540(7) Uani 1 1 d . . . . .
C26 C 0.51231(18) 0.5533(2) 0.66504(14) 0.0510(7) Uani 1 1 d . . . . .
H26 H 0.489313 0.541890 0.619126 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5538(2) 0.8770(2) 0.52529(16) 0.0583(7) Uani 1 1 d . . . . .
H16 H 0.583145 0.912872 0.499296 0.070 Uiso 1 1 calc R U . . .
C32 C 0.6958(2) 0.3100(2) 0.63940(16) 0.0570(8) Uani 1 1 d . . . . .
C2 C 0.72290(19) 0.6876(2) 0.35845(17) 0.0552(7) Uani 1 1 d . . . . .
C24 C 0.6067(2) 0.5115(2) 0.77109(15) 0.0583(7) Uani 1 1 d . . . . .
H24 H 0.648836 0.472993 0.795845 0.070 Uiso 1 1 calc R U . . .
C28 C 0.75396(19) 0.4550(3) 0.70037(17) 0.0625(8) Uani 1 1 d . . . . .
H28 H 0.745603 0.510325 0.722377 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7799(2) 0.2815(3) 0.63522(17) 0.0648(9) Uani 1 1 d . . . . .
C7 C 0.78974(19) 0.7292(3) 0.40219(18) 0.0620(8) Uani 1 1 d . . . . .
H7 H 0.842537 0.727932 0.390454 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4872(2) 0.8632(2) 0.62074(17) 0.0619(8) Uani 1 1 d . . . . .
H18 H 0.473217 0.888899 0.659445 0.074 Uiso 1 1 calc R U . . .
C8 C 0.7843(2) 0.7747(2) 0.46463(17) 0.0617(8) Uani 1 1 d . . . . .
C17 C 0.5312(2) 0.9152(2) 0.58154(18) 0.0668(9) Uani 1 1 d . . . . .
H17 H 0.545613 0.976876 0.593461 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5749(3) 0.5840(3) 0.80265(16) 0.0722(10) Uani 1 1 d . . . . .
H23 H 0.594964 0.593391 0.849220 0.087 Uiso 1 1 calc R U . . .
C3 C 0.7314(2) 0.6406(3) 0.29164(19) 0.0674(9) Uani 1 1 d . . . . .
C22 C 0.5137(3) 0.6431(3) 0.76668(17) 0.0689(9) Uani 1 1 d . . . . .
H22 H 0.492934 0.692426 0.788557 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8343(2) 0.4293(3) 0.6953(2) 0.0727(10) Uani 1 1 d . . . . .
C30 C 0.8446(2) 0.3417(3) 0.6640(2) 0.0757(11) Uani 1 1 d . . . . .
H30 H 0.899780 0.323686 0.662842 0.091 Uiso 1 1 calc R U . . .
C37 C 0.7939(2) 0.1885(3) 0.6020(2) 0.0766(11) Uani 1 1 d . . . . .
C11 C 0.8656(2) 0.8145(3) 0.5096(2) 0.0823(12) Uani 1 1 d . U . . .
C6 C 0.8243(2) 0.6366(4) 0.2855(2) 0.0912(13) Uani 1 1 d . . . . .
H6A H 0.847356 0.698679 0.288130 0.137 Uiso 1 1 calc R U . . .
H6B H 0.827669 0.608984 0.242557 0.137 Uiso 1 1 calc R U . . .
H6C H 0.856368 0.599434 0.322062 0.137 Uiso 1 1 calc R U . . .
C4 C 0.6826(3) 0.6978(4) 0.2320(2) 0.0900(13) Uani 1 1 d . . . . .
H4A H 0.623302 0.698410 0.233139 0.135 Uiso 1 1 calc R U . . .
H4B H 0.689698 0.670394 0.189881 0.135 Uiso 1 1 calc R U . . .
H4C H 0.703975 0.760643 0.235245 0.135 Uiso 1 1 calc R U . . .
C33 C 0.9123(2) 0.4913(4) 0.7216(3) 0.0952(14) Uani 1 1 d . . . . .
C38 C 0.7678(3) 0.1097(3) 0.6445(3) 0.0971(13) Uani 1 1 d . . . . .
H38A H 0.800948 0.113276 0.690377 0.146 Uiso 1 1 calc R U . . .
H38B H 0.777547 0.050582 0.624906 0.146 Uiso 1 1 calc R U . . .
H38C H 0.708563 0.115742 0.644964 0.146 Uiso 1 1 calc R U . . .
C5 C 0.6962(3) 0.5409(3) 0.2876(3) 0.1050(17) Uani 1 1 d . . . . .
H5A H 0.725575 0.505785 0.326397 0.158 Uiso 1 1 calc R U . . .
H5B H 0.704417 0.511639 0.246477 0.158 Uiso 1 1 calc R U . . .
H5C H 0.636577 0.542739 0.287518 0.158 Uiso 1 1 calc R U . . .
C39 C 0.7431(4) 0.1844(4) 0.5297(3) 0.1081(18) Uani 1 1 d . . . . .
H39A H 0.683524 0.184104 0.529718 0.162 Uiso 1 1 calc R U . . .
H39B H 0.757422 0.128578 0.508103 0.162 Uiso 1 1 calc R U . . .
H39C H 0.756084 0.238074 0.504987 0.162 Uiso 1 1 calc R U . . .
C34 C 0.9765(3) 0.4383(5) 0.7761(3) 0.123(2) Uani 1 1 d . . . . .
H34A H 0.953367 0.429740 0.815916 0.184 Uiso 1 1 calc R U . . .
H34B H 1.028352 0.473515 0.787940 0.184 Uiso 1 1 calc R U . . .
H34C H 0.988030 0.378372 0.758475 0.184 Uiso 1 1 calc R U . . .
C40 C 0.8874(3) 0.1732(4) 0.5995(4) 0.1136(19) Uani 1 1 d . . . . .
H40A H 0.905605 0.222030 0.573183 0.170 Uiso 1 1 calc R U . . .
H40B H 0.893425 0.113809 0.578780 0.170 Uiso 1 1 calc R U . . .
H40C H 0.921642 0.174058 0.645088 0.170 Uiso 1 1 calc R U . . .
C36 C 0.8882(3) 0.5835(4) 0.7503(4) 0.133(2) Uani 1 1 d . . . . .
H36A H 0.847835 0.615878 0.715749 0.200 Uiso 1 1 calc R U . . .
H36B H 0.938188 0.621325 0.764278 0.200 Uiso 1 1 calc R U . . .
H36C H 0.863407 0.571459 0.788835 0.200 Uiso 1 1 calc R U . . .
C41 C 0.3577(5) 0.4888(4) 0.4900(3) 0.0604(16) Uani 0.5 1 d . . P A 2
C35 C 0.9559(3) 0.5111(5) 0.6620(4) 0.132(2) Uani 1 1 d . . . . .
H35A H 0.970050 0.453023 0.643193 0.198 Uiso 1 1 calc R U . . .
H35B H 1.006935 0.546499 0.678363 0.198 Uiso 1 1 calc R U . . .
H35C H 0.918120 0.546094 0.627407 0.198 Uiso 1 1 calc R U . . .
C14 C 0.9318(4) 0.7376(6) 0.5270(4) 0.156(3) Uani 1 1 d . U . . .
H14A H 0.905631 0.682274 0.540142 0.234 Uiso 1 1 calc R U . . .
H14B H 0.976526 0.757624 0.564000 0.234 Uiso 1 1 calc R U . . .
H14C H 0.954928 0.724345 0.487751 0.234 Uiso 1 1 calc R U . . .
C12 C 0.8974(17) 0.8969(12) 0.4694(15) 0.126(7) Uani 0.5 1 d . U P B 1
H12A H 0.902614 0.875071 0.425221 0.189 Uiso 0.5 1 calc R U P B 1
H12B H 0.951793 0.918350 0.494325 0.189 Uiso 0.5 1 calc R U P B 1
H12C H 0.857248 0.947353 0.464103 0.189 Uiso 0.5 1 calc R U P B 1
C42 C 0.2757(6) 0.4937(5) 0.4911(4) 0.078(2) Uani 0.5 1 d . . P A 2
H42A H 0.245656 0.443999 0.464030 0.117 Uiso 0.5 1 calc R U P A 2
H42B H 0.253291 0.552758 0.472802 0.117 Uiso 0.5 1 calc R U P A 2
H42C H 0.268910 0.487908 0.537301 0.117 Uiso 0.5 1 calc R U P A 2
N3 N 0.4316(6) 0.4896(6) 0.4918(4) 0.093(2) Uani 0.5 1 d . . P A 2
C44 C 0.1717(5) 0.7372(9) 0.6606(6) 0.097(3) Uani 0.5 1 d . U P . .
H44A H 0.165343 0.692473 0.624177 0.146 Uiso 0.5 1 calc R U P . .
H44B H 0.123842 0.733153 0.681841 0.146 Uiso 0.5 1 calc R U P . .
H44C H 0.223013 0.724182 0.693791 0.146 Uiso 0.5 1 calc R U P . .
C13 C 0.8546(11) 0.8256(13) 0.5822(8) 0.130(6) Uani 0.5 1 d . U P B 1
H13A H 0.805632 0.863782 0.582516 0.195 Uiso 0.5 1 calc R U P B 1
H13B H 0.904267 0.854831 0.609264 0.195 Uiso 0.5 1 calc R U P B 1
H13C H 0.846864 0.765249 0.600870 0.195 Uiso 0.5 1 calc R U P B 1
C43 C 0.1758(7) 0.8206(9) 0.6363(5) 0.092(3) Uani 0.5 1 d . U P . .
N4 N 0.1876(8) 0.8959(10) 0.6188(5) 0.137(4) Uani 0.5 1 d . U P . .
C46 C 0.8445(9) 0.8854(12) 0.5614(8) 0.122(5) Uani 0.5 1 d . U P B 2
H46A H 0.815123 0.937849 0.537362 0.183 Uiso 0.5 1 calc R U P B 2
H46B H 0.896287 0.906323 0.590898 0.183 Uiso 0.5 1 calc R U P B 2
H46C H 0.809076 0.856056 0.588097 0.183 Uiso 0.5 1 calc R U P B 2
C47 C 0.9165(17) 0.8604(18) 0.4710(16) 0.157(9) Uani 0.5 1 d . U P B 2
H47A H 0.936836 0.815867 0.442519 0.236 Uiso 0.5 1 calc R U P B 2
H47B H 0.963943 0.889332 0.501171 0.236 Uiso 0.5 1 calc R U P B 2
H47C H 0.883339 0.907330 0.442995 0.236 Uiso 0.5 1 calc R U P B 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 1.9295(19) . ?
Cu1 O2 1.928(2) 3_666 ?
Cu1 N2 1.919(3) 3_666 ?
Cu1 N1 1.933(2) . ?
S1 O3 1.428(3) . ?
S1 O4 1.441(2) . ?
S1 C19 1.772(3) . ?
S1 C21 1.767(3) . ?
O1 C1 1.291(4) . ?
O2 C32 1.286(4) . ?
N2 C25 1.418(4) . ?
N2 C27 1.341(4) . ?
N1 C15 1.414(4) . ?
N1 C10 1.336(4) . ?
C25 C26 1.381(4) . ?
C25 C24 1.405(4) . ?
C15 C20 1.381(4) . ?
C15 C16 1.400(5) . ?
C1 C10 1.447(4) . ?
C1 C2 1.444(4) . ?
C27 C32 1.446(5) . ?
C27 C28 1.414(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(4) . ?
C19 C18 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.423(4) . ?
C9 C8 1.362(5) . ?
C21 C26 1.385(4) . ?
C21 C22 1.380(5) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(5) . ?
C32 C31 1.434(4) . ?
C2 C7 1.369(5) . ?
C2 C3 1.531(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(5) . ?
C31 C30 1.378(6) . ?
C31 C37 1.526(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.431(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(5) . ?
C8 C11 1.531(5) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.379(6) . ?
C3 C6 1.528(5) . ?
C3 C4 1.521(6) . ?
C3 C5 1.531(6) . ?
C22 H22 0.9300 . ?
C29 C30 1.427(6) . ?
C29 C33 1.535(6) . ?
C30 H30 0.9300 . ?
C37 C38 1.525(6) . ?
C37 C39 1.506(7) . ?
C37 C40 1.532(6) . ?
C11 C14 1.518(8) . ?
C11 C12 1.58(2) . ?
C11 C13 1.512(18) . ?
C11 C46 1.540(13) . ?
C11 C47 1.41(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C33 C34 1.533(7) . ?
C33 C36 1.523(8) . ?
C33 C35 1.537(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 C42 1.327(12) . ?
C41 N3 1.183(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.296(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C43 N4 1.161(16) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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 83.72(9) . . ?
O2 Cu1 O1 151.90(11) 3_666 . ?
O2 Cu1 N1 100.99(10) 3_666 . ?
N2 Cu1 O1 101.58(9) 3_666 . ?
N2 Cu1 O2 83.41(10) 3_666 3_666 ?
N2 Cu1 N1 160.17(11) 3_666 . ?
O3 S1 O4 120.27(16) . . ?
O3 S1 C19 107.29(15) . . ?
O3 S1 C21 107.98(15) . . ?
O4 S1 C19 107.79(16) . . ?
O4 S1 C21 107.83(16) . . ?
C21 S1 C19 104.62(14) . . ?
C1 O1 Cu1 112.46(18) . . ?
C32 O2 Cu1 112.5(2) . 3_666 ?
C25 N2 Cu1 123.83(17) . 3_666 ?
C27 N2 Cu1 113.5(2) . 3_666 ?
C27 N2 C25 121.8(3) . . ?
C15 N1 Cu1 124.13(18) . . ?
C10 N1 Cu1 112.77(18) . . ?
C10 N1 C15 123.1(2) . . ?
C26 C25 N2 117.9(2) . . ?
C26 C25 C24 119.6(3) . . ?
C24 C25 N2 122.3(3) . . ?
C20 C15 N1 117.9(3) . . ?
C20 C15 C16 119.1(3) . . ?
C16 C15 N1 123.0(3) . . ?
O1 C1 C10 117.5(2) . . ?
O1 C1 C2 123.0(3) . . ?
C2 C1 C10 119.5(3) . . ?
N2 C27 C32 112.6(3) . . ?
N2 C27 C28 126.4(3) . . ?
C28 C27 C32 120.8(3) . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C20 C19 S1 118.9(2) . . ?
C18 C19 S1 120.0(2) . . ?
C18 C19 C20 121.0(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
N1 C10 C1 113.5(2) . . ?
N1 C10 C9 126.4(3) . . ?
C9 C10 C1 120.0(3) . . ?
C26 C21 S1 119.1(2) . . ?
C22 C21 S1 119.9(3) . . ?
C22 C21 C26 121.0(3) . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
O2 C32 C27 117.4(3) . . ?
O2 C32 C31 123.0(3) . . ?
C31 C32 C27 119.6(3) . . ?
C1 C2 C3 120.3(3) . . ?
C7 C2 C1 116.6(3) . . ?
C7 C2 C3 123.0(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C32 C31 C37 120.3(3) . . ?
C30 C31 C32 115.8(3) . . ?
C30 C31 C37 123.9(3) . . ?
C2 C7 H7 117.6 . . ?
C2 C7 C8 124.8(3) . . ?
C8 C7 H7 117.6 . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C11 122.6(3) . . ?
C7 C8 C11 118.6(3) . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C6 C3 C2 111.2(3) . . ?
C6 C3 C5 108.5(4) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 C6 107.8(4) . . ?
C4 C3 C5 109.7(4) . . ?
C5 C3 C2 110.6(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C28 C29 C30 118.1(3) . . ?
C28 C29 C33 122.3(4) . . ?
C30 C29 C33 119.6(3) . . ?
C31 C30 C29 125.7(3) . . ?
C31 C30 H30 117.2 . . ?
C29 C30 H30 117.2 . . ?
C31 C37 C40 112.2(4) . . ?
C38 C37 C31 108.4(3) . . ?
C38 C37 C40 107.7(4) . . ?
C39 C37 C31 110.7(3) . . ?
C39 C37 C38 110.7(5) . . ?
C39 C37 C40 107.2(4) . . ?
C8 C11 C12 107.9(9) . . ?
C8 C11 C46 111.0(6) . . ?
C14 C11 C8 109.5(4) . . ?
C14 C11 C12 111.7(10) . . ?
C14 C11 C46 124.6(8) . . ?
C13 C11 C8 110.1(7) . . ?
C13 C11 C14 94.5(9) . . ?
C13 C11 C12 122.3(12) . . ?
C47 C11 C8 112.0(12) . . ?
C47 C11 C14 90.1(13) . . ?
C47 C11 C46 107.7(13) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C29 C33 C35 108.5(5) . . ?
C34 C33 C29 109.6(4) . . ?
C34 C33 C35 107.1(4) . . ?
C36 C33 C29 112.0(3) . . ?
C36 C33 C34 110.3(5) . . ?
C36 C33 C35 109.3(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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C41 C42 175.6(8) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C43 C44 173.1(14) . . ?
C11 C46 H46A 109.5 . . ?
C11 C46 H46B 109.5 . . ?
C11 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C11 C47 H47A 109.5 . . ?
C11 C47 H47B 109.5 . . ?
C11 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 C1 C10 -0.3(3) . . . . ?
Cu1 O1 C1 C2 179.7(2) . . . . ?
Cu1 O2 C32 C27 8.5(4) 3_666 . . . ?
Cu1 O2 C32 C31 -173.5(2) 3_666 . . . ?
Cu1 N2 C25 C26 -56.2(3) 3_666 . . . ?
Cu1 N2 C25 C24 119.4(3) 3_666 . . . ?
Cu1 N2 C27 C32 3.2(3) 3_666 . . . ?
Cu1 N2 C27 C28 177.1(2) 3_666 . . . ?
Cu1 N1 C15 C20 49.9(3) . . . . ?
Cu1 N1 C15 C16 -127.7(3) . . . . ?
Cu1 N1 C10 C1 -0.8(3) . . . . ?
Cu1 N1 C10 C9 -177.8(3) . . . . ?
S1 C19 C18 C17 -179.3(3) . . . . ?
S1 C21 C26 C25 176.8(2) . . . . ?
S1 C21 C22 C23 -178.5(3) . . . . ?
O1 C1 C10 N1 0.7(4) . . . . ?
O1 C1 C10 C9 177.9(3) . . . . ?
O1 C1 C2 C7 -179.8(3) . . . . ?
O1 C1 C2 C3 2.8(5) . . . . ?
O2 C32 C31 C30 -177.7(3) . . . . ?
O2 C32 C31 C37 0.9(5) . . . . ?
O3 S1 C19 C20 -37.9(3) . . . . ?
O3 S1 C19 C18 142.2(3) . . . . ?
O3 S1 C21 C26 39.5(3) . . . . ?
O3 S1 C21 C22 -140.1(3) . . . . ?
O4 S1 C19 C20 -168.8(2) . . . . ?
O4 S1 C19 C18 11.3(3) . . . . ?
O4 S1 C21 C26 170.8(2) . . . . ?
O4 S1 C21 C22 -8.7(3) . . . . ?
N2 C25 C26 C21 178.5(3) . . . . ?
N2 C25 C24 C23 -175.9(3) . . . . ?
N2 C27 C32 O2 -7.9(4) . . . . ?
N2 C27 C32 C31 174.0(3) . . . . ?
N2 C27 C28 C29 -171.7(3) . . . . ?
N1 C15 C20 C19 178.7(2) . . . . ?
N1 C15 C16 C17 -179.6(3) . . . . ?
C25 N2 C27 C32 172.8(3) . . . . ?
C25 N2 C27 C28 -13.3(4) . . . . ?
C25 C24 C23 C22 -1.4(5) . . . . ?
C15 N1 C10 C1 -179.4(3) . . . . ?
C15 N1 C10 C9 3.6(5) . . . . ?
C15 C20 C19 S1 -178.1(2) . . . . ?
C15 C20 C19 C18 1.8(4) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C1 C2 C7 C8 1.9(5) . . . . ?
C1 C2 C3 C6 -175.9(4) . . . . ?
C1 C2 C3 C4 65.5(4) . . . . ?
C1 C2 C3 C5 -55.2(5) . . . . ?
C27 N2 C25 C26 135.3(3) . . . . ?
C27 N2 C25 C24 -49.1(4) . . . . ?
C27 C32 C31 C30 0.3(4) . . . . ?
C27 C32 C31 C37 178.8(3) . . . . ?
C27 C28 C29 C30 -2.9(5) . . . . ?
C27 C28 C29 C33 176.7(3) . . . . ?
C20 C15 C16 C17 2.9(5) . . . . ?
C20 C19 C18 C17 0.8(5) . . . . ?
C19 S1 C21 C26 -74.6(3) . . . . ?
C19 S1 C21 C22 105.8(3) . . . . ?
C19 C18 C17 C16 -1.5(5) . . . . ?
C9 C8 C11 C14 123.4(5) . . . . ?
C9 C8 C11 C12 -114.9(11) . . . . ?
C9 C8 C11 C13 20.8(9) . . . . ?
C9 C8 C11 C46 -18.0(10) . . . . ?
C9 C8 C11 C47 -138.3(13) . . . . ?
C10 N1 C15 C20 -131.6(3) . . . . ?
C10 N1 C15 C16 50.8(4) . . . . ?
C10 C1 C2 C7 0.2(5) . . . . ?
C10 C1 C2 C3 -177.3(3) . . . . ?
C10 C9 C8 C7 0.0(5) . . . . ?
C10 C9 C8 C11 -179.5(3) . . . . ?
C21 S1 C19 C20 76.6(3) . . . . ?
C21 S1 C19 C18 -103.3(3) . . . . ?
C26 C25 C24 C23 -0.3(5) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
C16 C15 C20 C19 -3.6(4) . . . . ?
C32 C27 C28 C29 1.7(5) . . . . ?
C32 C31 C30 C29 -1.7(5) . . . . ?
C32 C31 C37 C38 -64.0(4) . . . . ?
C32 C31 C37 C39 57.6(5) . . . . ?
C32 C31 C37 C40 177.2(4) . . . . ?
C2 C1 C10 N1 -179.3(3) . . . . ?
C2 C1 C10 C9 -2.1(4) . . . . ?
C2 C7 C8 C9 -2.1(6) . . . . ?
C2 C7 C8 C11 177.5(4) . . . . ?
C24 C25 C26 C21 2.8(4) . . . . ?
C24 C23 C22 C21 0.6(6) . . . . ?
C28 C27 C32 O2 177.8(3) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
C28 C29 C30 C31 3.0(6) . . . . ?
C28 C29 C33 C34 120.4(5) . . . . ?
C28 C29 C33 C36 -2.3(6) . . . . ?
C28 C29 C33 C35 -123.0(5) . . . . ?
C7 C2 C3 C6 6.9(5) . . . . ?
C7 C2 C3 C4 -111.8(4) . . . . ?
C7 C2 C3 C5 127.6(4) . . . . ?
C7 C8 C11 C14 -56.1(6) . . . . ?
C7 C8 C11 C12 65.6(11) . . . . ?
C7 C8 C11 C13 -158.7(8) . . . . ?
C7 C8 C11 C46 162.5(9) . . . . ?
C7 C8 C11 C47 42.2(14) . . . . ?
C8 C9 C10 N1 178.8(3) . . . . ?
C8 C9 C10 C1 2.0(5) . . . . ?
C3 C2 C7 C8 179.3(3) . . . . ?
C22 C21 C26 C25 -3.6(5) . . . . ?
C30 C31 C37 C38 114.5(4) . . . . ?
C30 C31 C37 C39 -124.0(4) . . . . ?
C30 C31 C37 C40 -4.3(5) . . . . ?
C30 C29 C33 C34 -60.0(6) . . . . ?
C30 C29 C33 C36 177.4(5) . . . . ?
C30 C29 C33 C35 56.6(5) . . . . ?
C37 C31 C30 C29 179.8(4) . . . . ?
C33 C29 C30 C31 -176.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a21051108a0185
_database_code_depnum_ccdc_archive 'CCDC 2097236'
loop_
_audit_author_name
_audit_author_address
'Li ZhiWei'
;SUN YAT SEN UNIVERSITY
China
;
_audit_update_record             
;
2021-09-23 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H96 Cu2 N4 O8 S2, 6(C6 H6)'
_chemical_formula_sum            'C116 H132 Cu2 N4 O8 S2'
_chemical_formula_weight         1901.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNCuOS
_chemical_oxdiff_usercomment     CuL20
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   28.2254(3)
_cell_length_b                   14.09660(10)
_cell_length_c                   30.0105(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.9420(10)
_cell_angle_gamma                90
_cell_volume                     11359.95(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14794
_cell_measurement_temperature    150.01(12)
_cell_measurement_theta_max      72.8120
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.882
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -48.00   1.00    2.71    --  -41.14 125.00  60.00   39
  2  ω   -100.00 -22.00   1.00    2.71    --  -41.14 -57.00 -30.00   78
  3  ω     20.00  69.00   1.00    2.71    --   41.14  38.00 -30.00   49
  4  ω    -20.00  49.00   1.00    2.71    --   41.14 -77.00-150.00   69
  5  ω     23.00 106.00   1.00   10.83    --  105.29 -94.00  30.00   83
  6  ω     36.00 100.00   1.00   10.83    --  105.29-125.00-150.00   64
  7  ω     34.00 120.00   1.00   10.83    --  105.29 -61.00  30.00   86
  8  ω    111.00 178.00   1.00   10.83    --  105.29  77.00  30.00   67
  9  ω     77.00 165.00   1.00   10.83    --  105.29  30.00 150.00   88
 10  ω     81.00 106.00   1.00   10.83    --  105.29-117.00 128.00   25
 11  ω    111.00 170.00   1.00   10.83    --  105.29  77.00  90.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243089000
_diffrn_orient_matrix_UB_12      0.0176717000
_diffrn_orient_matrix_UB_13      0.0528118000
_diffrn_orient_matrix_UB_21      -0.0108425000
_diffrn_orient_matrix_UB_22      0.1068462000
_diffrn_orient_matrix_UB_23      -0.0076536000
_diffrn_orient_matrix_UB_31      -0.0508434000
_diffrn_orient_matrix_UB_32      -0.0142732000
_diffrn_orient_matrix_UB_33      0.0080912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9981
_reflns_number_total             11075
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.451
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11075
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.076
_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)+(0.1393P)²+33.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C66(0.5) H66(0.5) C67(0.5) H67(0.5) C62(0.5) H62(0.5) C63(0.5)
 H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C57(0.5) H57(0.5) C58(0.5)
 H58(0.5) C60(0.5) H60(0.5) C61(0.5) H61(0.5) C59(0.5) H59(0.5) C56(0.5)
 H56(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C31(H31), C23(H23), C25(H25), C21(H21), C27(H27), C19(H19),
 C33(H33), C20(H20), C26(H26), C5(H5), C3(H3), C55(H55), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C44(H44), C49(H49), C48(H48), C47(H47), C45(H45),
  C46(H46), C66(H66), C67(H67), C62(H62), C63(H63), C64(H64), C65(H65),
 C57(H57), C58(H58), C60(H60), C61(H61), C59(H59), C56(H56)
4.b Fitted hexagon refined as free rotating group:
 C55(C50,C51,C52,C53,C54), C66(C67,C62,C63,C64,C65), C57(C58,C60,C61,C59,C56)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C43(H43A,H43B,H43C), C10(H10A,H10B,
 H10C), C37(H37A,H37B,H37C), C8(H8A,H8B,H8C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C38(H38A,H38B,H38C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_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
C35 C 0.61957(10) 0.3856(2) 0.40022(9) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.55038(10) 0.60648(19) 0.39801(10) 0.0236(5) Uani 1 1 d . . . . .
C22 C 0.54612(10) 0.81432(19) 0.52666(10) 0.0246(5) Uani 1 1 d . . . . .
C29 C 0.57126(10) 0.6583(2) 0.43924(10) 0.0234(5) Uani 1 1 d . . . . .
H29 H 0.594681 0.630707 0.464814 0.028 Uiso 1 1 calc R U . . .
C31 C 0.65385(10) 0.5490(2) 0.41742(10) 0.0253(5) Uani 1 1 d . . . . .
H31 H 0.648989 0.614312 0.416797 0.030 Uiso 1 1 calc R U . . .
C23 C 0.55576(10) 0.74984(19) 0.56338(10) 0.0245(5) Uani 1 1 d . . . . .
H23 H 0.582384 0.707899 0.568951 0.029 Uiso 1 1 calc R U . . .
C24 C 0.55630(10) 0.7517(2) 0.44120(10) 0.0252(6) Uani 1 1 d . . . . .
C32 C 0.70094(10) 0.5128(2) 0.43102(10) 0.0260(6) Uani 1 1 d . . . . .
C34 C 0.66918(10) 0.3478(2) 0.41529(10) 0.0271(6) Uani 1 1 d . . . . .
C25 C 0.52022(12) 0.7943(2) 0.40414(12) 0.0348(7) Uani 1 1 d . . . . .
H25 H 0.510504 0.856807 0.406226 0.042 Uiso 1 1 calc R U . . .
C18 C 0.52483(10) 0.7491(2) 0.59176(10) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.57491(10) 0.5906(2) 0.69198(10) 0.0260(6) Uani 1 1 d . . . . .
C21 C 0.50621(11) 0.8768(2) 0.51717(11) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.499862 0.918251 0.491915 0.037 Uiso 1 1 calc R U . . .
C27 C 0.51407(12) 0.6482(2) 0.36082(11) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.499645 0.613625 0.333607 0.039 Uiso 1 1 calc R U . . .
C19 C 0.48518(11) 0.8129(2) 0.58309(11) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.464865 0.812983 0.602298 0.036 Uiso 1 1 calc R U . . .
C2 C 0.57414(10) 0.6707(2) 0.66161(10) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.62224(12) 0.4829(3) 0.76007(11) 0.0361(7) Uani 1 1 d . . . . .
C36 C 0.74732(11) 0.5756(2) 0.44734(12) 0.0312(6) Uani 1 1 d . . . . .
C33 C 0.70730(10) 0.4116(2) 0.42998(11) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.739627 0.387990 0.440014 0.034 Uiso 1 1 calc R U . . .
C20 C 0.47589(12) 0.8765(2) 0.54585(12) 0.0341(7) Uani 1 1 d . . . . .
H20 H 0.449386 0.918705 0.540209 0.041 Uiso 1 1 calc R U . . .
C6 C 0.61963(11) 0.5697(3) 0.72902(10) 0.0313(6) Uani 1 1 d . . . . .
C26 C 0.49923(13) 0.7414(2) 0.36420(12) 0.0394(8) Uani 1 1 d . . . . .
H26 H 0.474828 0.768449 0.339181 0.047 Uiso 1 1 calc R U . . .
C40 C 0.67788(11) 0.2409(2) 0.41208(13) 0.0360(7) Uani 1 1 d . . . . .
C9 C 0.57985(13) 0.4851(3) 0.78220(12) 0.0418(8) Uani 1 1 d . . . . .
H9A H 0.582197 0.542048 0.800286 0.063 Uiso 1 1 calc R U . . .
H9B H 0.582509 0.430909 0.802215 0.063 Uiso 1 1 calc R U . . .
H9C H 0.548373 0.483622 0.757934 0.063 Uiso 1 1 calc R U . . .
C5 C 0.65904(11) 0.6297(3) 0.73454(11) 0.0415(8) Uani 1 1 d . . . . .
H5 H 0.688166 0.616761 0.758594 0.050 Uiso 1 1 calc R U . . .
C3 C 0.61666(11) 0.7308(3) 0.66988(11) 0.0382(7) Uani 1 1 d . . . . .
H3 H 0.615688 0.783146 0.650752 0.046 Uiso 1 1 calc R U . . .
C30 C 0.61216(10) 0.48678(19) 0.40417(9) 0.0222(5) Uani 1 1 d . . . . .
C39 C 0.77058(14) 0.5620(3) 0.50025(14) 0.0496(9) Uani 1 1 d . . . . .
H39A H 0.746918 0.579679 0.515881 0.074 Uiso 1 1 calc R U . . .
H39B H 0.799712 0.601062 0.511269 0.074 Uiso 1 1 calc R U . . .
H39C H 0.779694 0.496630 0.506753 0.074 Uiso 1 1 calc R U . . .
C43 C 0.65460(13) 0.1875(3) 0.44461(15) 0.0472(9) Uani 1 1 d . . . . .
H43A H 0.671596 0.204383 0.476537 0.071 Uiso 1 1 calc R U . . .
H43B H 0.657561 0.120421 0.440602 0.071 Uiso 1 1 calc R U . . .
H43C H 0.620049 0.204189 0.437079 0.071 Uiso 1 1 calc R U . . .
C4 C 0.65869(12) 0.7115(3) 0.70583(13) 0.0463(9) Uani 1 1 d . . . . .
C10 C 0.61868(16) 0.3936(3) 0.73016(14) 0.0492(9) Uani 1 1 d . . . . .
H10A H 0.587932 0.394378 0.704933 0.074 Uiso 1 1 calc R U . . .
H10B H 0.619770 0.338430 0.749179 0.074 Uiso 1 1 calc R U . . .
H10C H 0.646112 0.392105 0.717600 0.074 Uiso 1 1 calc R U . . .
C37 C 0.73491(13) 0.6802(3) 0.43787(15) 0.0466(9) Uani 1 1 d . . . . .
H37A H 0.717247 0.689081 0.405256 0.070 Uiso 1 1 calc R U . . .
H37B H 0.765153 0.716537 0.446062 0.070 Uiso 1 1 calc R U . . .
H37C H 0.714506 0.701094 0.456336 0.070 Uiso 1 1 calc R U . . .
C8 C 0.67123(13) 0.4790(3) 0.80029(13) 0.0496(10) Uani 1 1 d . . . . .
H8A H 0.698609 0.475000 0.787733 0.074 Uiso 1 1 calc R U . . .
H8B H 0.671264 0.424178 0.819310 0.074 Uiso 1 1 calc R U . . .
H8C H 0.674550 0.535181 0.819054 0.074 Uiso 1 1 calc R U . . .
C41 C 0.73372(13) 0.2165(3) 0.42660(17) 0.0513(10) Uani 1 1 d . . . . .
H41A H 0.749049 0.249677 0.406693 0.077 Uiso 1 1 calc R U . . .
H41B H 0.737715 0.149418 0.423610 0.077 Uiso 1 1 calc R U . . .
H41C H 0.749232 0.235222 0.458540 0.077 Uiso 1 1 calc R U . . .
C42 C 0.65441(15) 0.2073(3) 0.36128(15) 0.0518(10) Uani 1 1 d . . . . .
H42A H 0.618806 0.211802 0.352989 0.078 Uiso 1 1 calc R U . . .
H42B H 0.663711 0.142547 0.358511 0.078 Uiso 1 1 calc R U . . .
H42C H 0.666047 0.246419 0.340646 0.078 Uiso 1 1 calc R U . . .
C11 C 0.70551(14) 0.7737(4) 0.71534(16) 0.0681(15) Uani 1 1 d . . . . .
C38 C 0.78442(15) 0.5464(4) 0.42199(19) 0.0639(13) Uani 1 1 d . . . . .
H38A H 0.796831 0.483977 0.431892 0.096 Uiso 1 1 calc R U . . .
H38B H 0.811630 0.590569 0.429360 0.096 Uiso 1 1 calc R U . . .
H38C H 0.768099 0.546384 0.388804 0.096 Uiso 1 1 calc R U . . .
Cu1 Cu 0.48086(2) 0.59226(3) 0.63218(2) 0.02251(15) Uani 1 1 d . . . . .
N1 N 0.53112(8) 0.68087(17) 0.62751(8) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.56413(8) 0.51099(16) 0.39430(8) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.53450(7) 0.54181(16) 0.68370(7) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.58050(7) 0.33463(14) 0.38201(8) 0.0285(4) Uani 1 1 d . . . . .
O3 O 0.58807(9) 0.91554(15) 0.47740(8) 0.0345(5) Uani 1 1 d . . . . .
O4 O 0.63153(7) 0.77003(15) 0.51658(8) 0.0308(4) Uani 1 1 d . . . . .
S002 S 0.58619(2) 0.81832(5) 0.49170(2) 0.02514(18) Uani 1 1 d . . . . .
C55 C 0.59215(14) 0.0259(2) 0.61778(16) 0.0870(19) Uani 1 1 d G . . . .
H55 H 0.577638 -0.033963 0.614994 0.104 Uiso 1 1 calc R U . . .
C50 C 0.60181(13) 0.0673(3) 0.57946(13) 0.0740(15) Uani 1 1 d G . . . .
H50 H 0.593758 0.035237 0.551023 0.089 Uiso 1 1 calc R U . . .
C51 C 0.62350(14) 0.1567(3) 0.58363(14) 0.0850(17) Uani 1 1 d G . . . .
H51 H 0.629963 0.184478 0.557985 0.102 Uiso 1 1 calc R U . . .
C52 C 0.63553(14) 0.2047(2) 0.62613(18) 0.094(2) Uani 1 1 d G . . . .
H52 H 0.650047 0.264521 0.628916 0.113 Uiso 1 1 calc R U . . .
C53 C 0.62588(16) 0.1632(3) 0.66445(14) 0.092(2) Uani 1 1 d G . . . .
H53 H 0.633928 0.195323 0.692887 0.111 Uiso 1 1 calc R U . . .
C54 C 0.60418(17) 0.0738(3) 0.66028(14) 0.098(2) Uani 1 1 d G . . . .
H54 H 0.597723 0.046081 0.685927 0.118 Uiso 1 1 calc R U . . .
C44 C 0.6246(2) 0.4985(4) 0.5957(2) 0.0776(15) Uani 1 1 d . . . . .
H44 H 0.636579 0.532031 0.623673 0.093 Uiso 1 1 calc R U . . .
C49 C 0.6542(2) 0.4864(5) 0.56738(19) 0.0756(15) Uani 1 1 d . . . . .
H49 H 0.685821 0.513106 0.575688 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6369(2) 0.4346(5) 0.52661(17) 0.0744(15) Uani 1 1 d . . . . .
H48 H 0.657476 0.425298 0.507979 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5906(2) 0.3971(4) 0.5133(2) 0.0737(14) Uani 1 1 d . . . . .
H47 H 0.579218 0.361657 0.485943 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5784(3) 0.4621(5) 0.5831(3) 0.0872(19) Uani 1 1 d . . . . .
H45 H 0.558576 0.470205 0.602509 0.105 Uiso 1 1 calc R U . . .
C46 C 0.5600(3) 0.4125(5) 0.5416(3) 0.0887(19) Uani 1 1 d . . . . .
H46 H 0.527505 0.389601 0.532479 0.106 Uiso 1 1 calc R U . . .
C66 C 0.5030(4) 0.7665(6) 0.7628(3) 0.099(4) Uani 0.5 1 d G U P A -1
H66 H 0.506324 0.716546 0.783835 0.119 Uiso 0.5 1 calc R U P A -1
C67 C 0.5422(4) 0.7901(6) 0.7461(3) 0.079(4) Uani 0.5 1 d G . P A -1
H67 H 0.571841 0.756015 0.755958 0.095 Uiso 0.5 1 calc R U P A -1
C62 C 0.5372(3) 0.8648(6) 0.7147(3) 0.081(3) Uani 0.5 1 d G U P A -1
H62 H 0.563489 0.880578 0.703569 0.097 Uiso 0.5 1 calc R U P A -1
C63 C 0.4930(3) 0.9157(5) 0.7001(3) 0.078(3) Uani 0.5 1 d G U P A -1
H63 H 0.489619 0.965674 0.679056 0.094 Uiso 0.5 1 calc R U P A -1
C64 C 0.4537(3) 0.8921(6) 0.7168(3) 0.094(4) Uani 0.5 1 d G U P A -1
H64 H 0.424101 0.926206 0.706933 0.113 Uiso 0.5 1 calc R U P A -1
C65 C 0.4587(4) 0.8175(7) 0.7481(4) 0.101(6) Uani 0.5 1 d G U P A -1
H65 H 0.432453 0.801643 0.759322 0.121 Uiso 0.5 1 calc R U P A -1
C13 C 0.7216(4) 0.8132(9) 0.7652(4) 0.068(3) Uani 0.5 1 d . U P B 1
H13A H 0.694187 0.846309 0.770700 0.102 Uiso 0.5 1 calc R U P B 1
H13B H 0.748955 0.856148 0.769081 0.102 Uiso 0.5 1 calc R U P B 1
H13C H 0.731704 0.761937 0.787152 0.102 Uiso 0.5 1 calc R U P B 1
C12 C 0.6906(4) 0.8800(9) 0.7101(8) 0.111(5) Uani 0.5 1 d . U P B 2
H12A H 0.667041 0.890541 0.679728 0.167 Uiso 0.5 1 calc R U P B 2
H12B H 0.719710 0.918058 0.713448 0.167 Uiso 0.5 1 calc R U P B 2
H12C H 0.675889 0.897101 0.733834 0.167 Uiso 0.5 1 calc R U P B 2
C14 C 0.7481(4) 0.7068(15) 0.7074(5) 0.106(5) Uani 0.5 1 d . U P B 1
H14A H 0.760455 0.665421 0.733882 0.158 Uiso 0.5 1 calc R U P B 1
H14B H 0.774802 0.745206 0.703987 0.158 Uiso 0.5 1 calc R U P B 1
H14C H 0.734448 0.669509 0.679618 0.158 Uiso 0.5 1 calc R U P B 1
C15 C 0.7428(5) 0.7511(15) 0.7624(5) 0.110(5) Uani 0.5 1 d . U P B 2
H15A H 0.728392 0.764672 0.786823 0.164 Uiso 0.5 1 calc R U P B 2
H15B H 0.772119 0.789213 0.766857 0.164 Uiso 0.5 1 calc R U P B 2
H15C H 0.751644 0.685213 0.763512 0.164 Uiso 0.5 1 calc R U P B 2
C17 C 0.6999(6) 0.8474(15) 0.6776(6) 0.123(7) Uani 0.5 1 d . U P B 1
H17A H 0.691664 0.816747 0.647655 0.185 Uiso 0.5 1 calc R U P B 1
H17B H 0.730569 0.881518 0.683243 0.185 Uiso 0.5 1 calc R U P B 1
H17C H 0.673765 0.890701 0.678044 0.185 Uiso 0.5 1 calc R U P B 1
C16 C 0.7291(6) 0.7531(11) 0.6794(7) 0.096(4) Uani 0.5 1 d . U P B 2
H16A H 0.740243 0.688389 0.682267 0.144 Uiso 0.5 1 calc R U P B 2
H16B H 0.757019 0.794584 0.683231 0.144 Uiso 0.5 1 calc R U P B 2
H16C H 0.705436 0.762707 0.648941 0.144 Uiso 0.5 1 calc R U P B 2
C57 C 0.6163(3) 0.8034(5) 0.3315(3) 0.094(4) Uani 0.5 1 d G U P C -1
H57 H 0.635093 0.748247 0.334449 0.112 Uiso 0.5 1 calc R U P C -1
C58 C 0.5772(4) 0.8201(6) 0.2908(3) 0.094(4) Uani 0.5 1 d G U P C -1
H58 H 0.569834 0.776018 0.266588 0.112 Uiso 0.5 1 calc R U P C -1
C60 C 0.5491(3) 0.9025(7) 0.2864(3) 0.127(6) Uani 0.5 1 d G U P C -1
H60 H 0.522959 0.913632 0.259221 0.152 Uiso 0.5 1 calc R U P C -1
C61 C 0.5601(4) 0.9683(6) 0.3227(4) 0.114(5) Uani 0.5 1 d G U P C -1
H61 H 0.541342 1.023476 0.319715 0.137 Uiso 0.5 1 calc R U P C -1
C59 C 0.5992(4) 0.9517(5) 0.3633(3) 0.107(4) Uani 0.5 1 d G U P C -1
H59 H 0.606600 0.995708 0.387576 0.128 Uiso 0.5 1 calc R U P C -1
C56 C 0.6273(3) 0.8692(6) 0.3677(2) 0.066(2) Uani 0.5 1 d G U P C -1
H56 H 0.653476 0.858094 0.394944 0.079 Uiso 0.5 1 calc R U P C -1


_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
C35 C34 1.435(4) . ?
C35 C30 1.452(4) . ?
C35 O2 1.288(3) . ?
C28 C29 1.401(4) . ?
C28 C27 1.392(4) . ?
C28 N2 1.415(4) . ?
C22 C23 1.389(4) . ?
C22 C21 1.388(4) . ?
C22 S002 1.765(3) . ?
C29 H29 0.9300 . ?
C29 C24 1.389(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(4) . ?
C31 C30 1.423(4) . ?
C23 H23 0.9300 . ?
C23 C18 1.395(4) . ?
C24 C25 1.392(4) . ?
C24 S002 1.762(3) . ?
C32 C36 1.530(4) . ?
C32 C33 1.440(4) . ?
C34 C33 1.368(4) . ?
C34 C40 1.533(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(5) . ?
C18 C19 1.397(4) . ?
C18 N1 1.410(4) . ?
C1 C2 1.447(4) . ?
C1 C6 1.432(4) . ?
C1 O1 1.289(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(4) . ?
C2 C3 1.427(4) . ?
C2 N1 1.333(4) . ?
C7 C6 1.526(5) . ?
C7 C9 1.537(4) . ?
C7 C10 1.531(5) . ?
C7 C8 1.531(4) . ?
C36 C39 1.532(5) . ?
C36 C37 1.523(5) . ?
C36 C38 1.528(5) . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C6 C5 1.366(5) . ?
C26 H26 0.9300 . ?
C40 C43 1.532(5) . ?
C40 C41 1.539(4) . ?
C40 C42 1.538(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.437(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(5) . ?
C30 N2 1.339(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C4 C11 1.538(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C11 C13 1.529(13) . ?
C11 C12 1.551(15) . ?
C11 C14 1.602(18) . ?
C11 C15 1.514(14) . ?
C11 C17 1.507(13) . ?
C11 C16 1.461(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Cu1 N1 1.928(2) . ?
Cu1 N2 1.934(2) 5_666 ?
Cu1 O1 1.936(2) . ?
Cu1 O2 1.946(2) 5_666 ?
O3 S002 1.442(2) . ?
O4 S002 1.439(2) . ?
C55 H55 0.9300 . ?
C55 C50 1.3900 . ?
C55 C54 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C44 H44 0.9300 . ?
C44 C49 1.374(7) . ?
C44 C45 1.344(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.378(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.353(8) . ?
C47 H47 0.9300 . ?
C47 C46 1.402(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(10) . ?
C46 H46 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 H67 0.9300 . ?
C67 C62 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C57 C56 1.3900 . ?
C58 H58 0.9300 . ?
C58 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C61 1.3900 . ?
C61 H61 0.9300 . ?
C61 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C56 1.3900 . ?
C56 H56 0.9300 . ?

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
C34 C35 C30 119.4(2) . . ?
O2 C35 C34 123.5(3) . . ?
O2 C35 C30 117.1(2) . . ?
C29 C28 N2 121.0(2) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 N2 119.4(3) . . ?
C23 C22 S002 119.2(2) . . ?
C21 C22 C23 121.7(3) . . ?
C21 C22 S002 119.1(2) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 C28 118.7(3) . . ?
C24 C29 H29 120.6 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C18 118.9(3) . . ?
C18 C23 H23 120.6 . . ?
C29 C24 C25 122.2(3) . . ?
C29 C24 S002 118.1(2) . . ?
C25 C24 S002 119.7(2) . . ?
C31 C32 C36 122.6(3) . . ?
C31 C32 C33 118.7(3) . . ?
C33 C32 C36 118.7(2) . . ?
C35 C34 C40 120.3(3) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 C40 122.8(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 H25 120.9 . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 N1 120.9(3) . . ?
C19 C18 N1 119.1(3) . . ?
C6 C1 C2 119.2(3) . . ?
O1 C1 C2 117.0(2) . . ?
O1 C1 C6 123.7(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
N1 C2 C1 113.6(2) . . ?
N1 C2 C3 126.0(3) . . ?
C6 C7 C9 110.5(3) . . ?
C6 C7 C10 108.6(3) . . ?
C6 C7 C8 111.9(3) . . ?
C10 C7 C9 110.5(3) . . ?
C8 C7 C9 107.1(3) . . ?
C8 C7 C10 108.2(3) . . ?
C32 C36 C39 108.1(3) . . ?
C37 C36 C32 112.0(3) . . ?
C37 C36 C39 108.4(3) . . ?
C37 C36 C38 108.7(3) . . ?
C38 C36 C32 109.6(3) . . ?
C38 C36 C39 110.0(3) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 C32 124.6(3) . . ?
C34 C33 H33 117.7 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C1 C6 C7 120.3(3) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C7 122.6(3) . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C34 C40 C41 111.8(3) . . ?
C34 C40 C42 109.7(3) . . ?
C43 C40 C34 109.5(3) . . ?
C43 C40 C41 108.2(3) . . ?
C43 C40 C42 110.0(3) . . ?
C42 C40 C41 107.6(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 H5 117.7 . . ?
C6 C5 C4 124.7(3) . . ?
C4 C5 H5 117.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C31 C30 C35 120.1(2) . . ?
N2 C30 C35 113.2(2) . . ?
N2 C30 C31 126.7(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C5 C4 C11 120.0(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C11 121.5(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C11 C12 110.0(5) . . ?
C4 C11 C14 106.1(7) . . ?
C13 C11 C4 111.6(5) . . ?
C13 C11 C14 110.5(7) . . ?
C15 C11 C4 111.4(6) . . ?
C15 C11 C12 112.8(12) . . ?
C17 C11 C4 111.6(5) . . ?
C17 C11 C13 114.5(10) . . ?
C17 C11 C14 101.8(11) . . ?
C16 C11 C4 108.1(6) . . ?
C16 C11 C12 106.7(11) . . ?
C16 C11 C15 107.7(11) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 Cu1 N2 149.61(10) . 5_666 ?
N1 Cu1 O1 83.34(9) . . ?
N1 Cu1 O2 105.44(10) . 5_666 ?
N2 Cu1 O1 107.75(9) 5_666 . ?
N2 Cu1 O2 83.18(9) 5_666 5_666 ?
O1 Cu1 O2 142.53(9) . 5_666 ?
C18 N1 Cu1 125.02(18) . . ?
C2 N1 C18 121.9(2) . . ?
C2 N1 Cu1 113.0(2) . . ?
C28 N2 Cu1 125.94(17) . 5_666 ?
C30 N2 C28 120.6(2) . . ?
C30 N2 Cu1 113.00(18) . 5_666 ?
C1 O1 Cu1 112.69(18) . . ?
C35 O2 Cu1 112.68(18) . 5_666 ?
C24 S002 C22 105.63(13) . . ?
O3 S002 C22 107.24(13) . . ?
O3 S002 C24 107.61(14) . . ?
O4 S002 C22 107.88(13) . . ?
O4 S002 C24 107.93(13) . . ?
O4 S002 O3 119.72(13) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C50 H50 120.0 . . ?
C55 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C49 120.0(6) . . ?
C44 C49 H49 120.0 . . ?
C44 C49 C48 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48 119.6 . . ?
C48 C47 H47 120.6 . . ?
C48 C47 C46 118.8(6) . . ?
C46 C47 H47 120.6 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(5) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C62 120.0 . . ?
C62 C67 H67 120.0 . . ?
C67 C62 H62 120.0 . . ?
C63 C62 C67 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C58 C57 120.0 . . ?
C60 C58 H58 120.0 . . ?
C58 C60 H60 120.0 . . ?
C58 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C61 C60 120.0 . . ?
C59 C61 H61 120.0 . . ?
C61 C59 H59 120.0 . . ?
C56 C59 C61 120.0 . . ?
C56 C59 H59 120.0 . . ?
C57 C56 H56 120.0 . . ?
C59 C56 C57 120.0 . . ?
C59 C56 H56 120.0 . . ?

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
C35 C34 C33 C32 -0.4(5) . . . . ?
C35 C34 C40 C43 -64.2(4) . . . . ?
C35 C34 C40 C41 175.8(3) . . . . ?
C35 C34 C40 C42 56.5(4) . . . . ?
C35 C30 N2 C28 177.8(2) . . . . ?
C35 C30 N2 Cu1 -9.8(3) . . . 5_666 ?
C28 C29 C24 C25 2.0(4) . . . . ?
C28 C29 C24 S002 -175.5(2) . . . . ?
C28 C27 C26 C25 0.3(5) . . . . ?
C22 C23 C18 C19 -0.4(4) . . . . ?
C22 C23 C18 N1 175.8(2) . . . . ?
C22 C21 C20 C19 -1.1(5) . . . . ?
C29 C28 C27 C26 1.2(5) . . . . ?
C29 C28 N2 C30 -52.9(4) . . . . ?
C29 C28 N2 Cu1 135.8(2) . . . 5_666 ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C29 C24 S002 C22 -98.6(2) . . . . ?
C29 C24 S002 O3 147.1(2) . . . . ?
C29 C24 S002 O4 16.6(3) . . . . ?
C31 C32 C36 C39 108.7(4) . . . . ?
C31 C32 C36 C37 -10.6(4) . . . . ?
C31 C32 C36 C38 -131.4(4) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C31 C30 N2 C28 -2.2(4) . . . . ?
C31 C30 N2 Cu1 170.2(2) . . . 5_666 ?
C23 C22 C21 C20 1.7(4) . . . . ?
C23 C22 S002 C24 98.7(2) . . . . ?
C23 C22 S002 O3 -146.7(2) . . . . ?
C23 C22 S002 O4 -16.5(3) . . . . ?
C23 C18 C19 C20 0.9(4) . . . . ?
C23 C18 N1 C2 57.1(4) . . . . ?
C23 C18 N1 Cu1 -121.6(2) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C32 C31 C30 C35 -6.7(4) . . . . ?
C32 C31 C30 N2 173.3(3) . . . . ?
C34 C35 C30 C31 7.6(4) . . . . ?
C34 C35 C30 N2 -172.4(2) . . . . ?
C34 C35 O2 Cu1 177.8(2) . . . 5_666 ?
C25 C24 S002 C22 83.8(3) . . . . ?
C25 C24 S002 O3 -30.5(3) . . . . ?
C25 C24 S002 O4 -161.0(2) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C2 N1 C18 -173.7(3) . . . . ?
C1 C2 N1 Cu1 5.1(3) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C21 C22 C23 C18 -0.9(4) . . . . ?
C21 C22 S002 C24 -82.3(3) . . . . ?
C21 C22 S002 O3 32.3(3) . . . . ?
C21 C22 S002 O4 162.5(2) . . . . ?
C27 C28 C29 C24 -2.3(4) . . . . ?
C27 C28 N2 C30 129.8(3) . . . . ?
C27 C28 N2 Cu1 -41.5(4) . . . 5_666 ?
C19 C18 N1 C2 -126.7(3) . . . . ?
C19 C18 N1 Cu1 54.7(4) . . . . ?
C2 C1 C6 C7 -177.0(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C2 C1 O1 Cu1 -1.8(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C11 179.0(4) . . . . ?
C7 C6 C5 C4 179.1(3) . . . . ?
C36 C32 C33 C34 -178.6(3) . . . . ?
C33 C32 C36 C39 -71.3(4) . . . . ?
C33 C32 C36 C37 169.3(3) . . . . ?
C33 C32 C36 C38 48.5(4) . . . . ?
C33 C34 C40 C43 119.2(3) . . . . ?
C33 C34 C40 C41 -0.7(5) . . . . ?
C33 C34 C40 C42 -120.0(3) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C6 C1 C2 N1 177.7(3) . . . . ?
C6 C1 O1 Cu1 178.3(2) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C6 C5 C4 C11 -179.8(4) . . . . ?
C40 C34 C33 C32 176.3(3) . . . . ?
C9 C7 C6 C1 -55.1(4) . . . . ?
C9 C7 C6 C5 125.6(4) . . . . ?
C5 C4 C11 C13 -58.2(8) . . . . ?
C5 C4 C11 C12 -139.2(10) . . . . ?
C5 C4 C11 C14 62.2(7) . . . . ?
C5 C4 C11 C15 -13.5(11) . . . . ?
C5 C4 C11 C17 172.2(12) . . . . ?
C5 C4 C11 C16 104.6(9) . . . . ?
C3 C2 N1 C18 7.0(5) . . . . ?
C3 C2 N1 Cu1 -174.2(3) . . . . ?
C3 C4 C11 C13 123.1(7) . . . . ?
C3 C4 C11 C12 42.2(11) . . . . ?
C3 C4 C11 C14 -116.5(7) . . . . ?
C3 C4 C11 C15 167.9(10) . . . . ?
C3 C4 C11 C17 -6.4(13) . . . . ?
C3 C4 C11 C16 -74.0(10) . . . . ?
C30 C35 C34 C33 -4.1(4) . . . . ?
C30 C35 C34 C40 179.2(3) . . . . ?
C30 C35 O2 Cu1 -4.0(3) . . . 5_666 ?
C30 C31 C32 C36 -177.8(3) . . . . ?
C30 C31 C32 C33 2.2(4) . . . . ?
C10 C7 C6 C1 66.3(4) . . . . ?
C10 C7 C6 C5 -113.0(4) . . . . ?
C8 C7 C6 C1 -174.4(3) . . . . ?
C8 C7 C6 C5 6.3(5) . . . . ?
N1 C18 C19 C20 -175.3(3) . . . . ?
N1 C2 C3 C4 -179.2(3) . . . . ?
N2 C28 C29 C24 -179.6(2) . . . . ?
N2 C28 C27 C26 178.6(3) . . . . ?
O1 C1 C2 C3 177.1(3) . . . . ?
O1 C1 C2 N1 -2.2(4) . . . . ?
O1 C1 C6 C7 2.8(5) . . . . ?
O1 C1 C6 C5 -177.8(3) . . . . ?
O2 C35 C34 C33 174.2(3) . . . . ?
O2 C35 C34 C40 -2.6(4) . . . . ?
O2 C35 C30 C31 -170.7(3) . . . . ?
O2 C35 C30 N2 9.3(4) . . . . ?
S002 C22 C23 C18 178.0(2) . . . . ?
S002 C22 C21 C20 -177.3(2) . . . . ?
S002 C24 C25 C26 177.0(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C44 C49 C48 C47 1.6(10) . . . . ?
C44 C45 C46 C47 2.5(11) . . . . ?
C49 C44 C45 C46 -0.3(10) . . . . ?
C49 C48 C47 C46 0.6(9) . . . . ?
C48 C47 C46 C45 -2.6(10) . . . . ?
C45 C44 C49 C48 -1.8(10) . . . . ?
C66 C67 C62 C63 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C57 C58 C60 C61 0.0 . . . . ?
C58 C57 C56 C59 0.0 . . . . ?
C58 C60 C61 C59 0.0 . . . . ?
C60 C61 C59 C56 0.0 . . . . ?
C61 C59 C56 C57 0.0 . . . . ?
C56 C57 C58 C60 0.0 . . . . ?

_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 0.000 0.277 0.250 46.4 3.3 ?
2 0.000 0.723 0.750 46.4 3.3 ?
3 0.077 0.470 0.895 10.7 0.8 ?
4 0.077 0.530 0.395 10.7 0.8 ?
5 0.213 0.008 0.189 12.7 0.1 ?
6 0.213 -0.008 0.689 12.7 0.1 ?
7 0.237 0.396 0.157 18.0 0.0 ?
8 0.237 0.604 0.657 18.0 0.0 ?
9 0.263 0.104 0.843 18.0 -0.0 ?
10 0.263 0.896 0.343 18.0 0.0 ?
11 0.287 0.508 0.311 12.7 0.1 ?
12 0.287 0.492 0.811 12.7 0.1 ?
13 0.423 0.030 0.105 10.7 0.8 ?
14 0.423 -0.030 0.605 10.7 0.8 ?
15 0.500 0.223 0.750 46.4 3.3 ?
16 0.500 0.777 0.250 46.4 3.3 ?
17 0.577 0.030 0.395 10.7 0.8 ?
18 0.577 -0.030 0.895 10.7 0.8 ?
19 0.713 0.492 0.689 12.7 0.1 ?
20 0.713 0.508 0.189 12.7 0.1 ?
21 0.737 0.104 0.657 18.0 0.0 ?
22 0.737 0.896 0.157 18.0 0.0 ?
23 0.763 0.396 0.343 18.0 0.0 ?
24 0.763 0.604 0.843 18.0 -0.0 ?
25 0.787 0.008 0.311 12.7 0.1 ?
26 0.787 -0.008 0.811 12.7 0.1 ?
27 0.923 0.470 0.605 10.7 0.8 ?
28 0.923 0.530 0.105 10.7 0.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.778
