# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_cwd106_pl
_database_code_depnum_ccdc_archive 'CCDC 2013078'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H31 Cu2 N6 O8), 2(N O3)'
_chemical_formula_sum            'C46 H62 Cu4 N14 O22'
_chemical_formula_weight         1417.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9906(3)
_cell_length_b                   13.5843(8)
_cell_length_c                   16.4969(10)
_cell_angle_alpha                111.425(5)
_cell_angle_beta                 91.674(4)
_cell_angle_gamma                104.299(4)
_cell_volume                     1400.71(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             728
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4171
_reflns_number_total             4920
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.185
_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)+(0.0284P)²+2.5735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C10(H10), C5(H5), C4(H4), C3(H3A), C8(H8),
 C18(H18), C21(H21)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03248(8) 0.49833(4) 0.14408(3) 0.01835(14) Uani 1 1 d . . . . .
Cu2 Cu 0.15010(7) 0.48859(4) 0.42693(3) 0.01444(14) Uani 1 1 d . . . . .
O1 O -0.1146(5) 0.2152(2) -0.10912(18) 0.0253(7) Uani 1 1 d . . . . .
O2 O -0.0279(4) 0.3666(2) 0.04426(18) 0.0223(7) Uani 1 1 d . . . . .
O3 O 0.1116(4) 0.6285(2) 0.25177(17) 0.0187(6) Uani 1 1 d . . . . .
O6 O 0.0929(4) 0.3280(2) 0.39173(17) 0.0174(6) Uani 1 1 d . . . . .
O5 O 0.3307(4) 0.4560(2) 0.66878(18) 0.0240(7) Uani 1 1 d . . . . .
O8 O -0.1253(5) 0.5657(3) 0.0850(2) 0.0199(6) Uani 1 1 d . . . . .
O4 O 0.1968(4) 0.5050(2) 0.54537(17) 0.0183(6) Uani 1 1 d . . . . .
O7 O 0.3056(4) 0.5662(2) 0.08533(18) 0.0210(6) Uani 1 1 d . . . . .
N4 N 0.2492(5) 0.6482(3) 0.4632(2) 0.0148(7) Uani 1 1 d . . . . .
N3 N 0.2087(5) 0.6819(3) 0.3970(2) 0.0193(8) Uani 1 1 d . . . . .
H3 H 0.250816 0.743398 0.402280 0.023 Uiso 1 1 d R . . . .
N6 N 0.5313(5) 0.7195(3) 0.0845(2) 0.0216(8) Uani 1 1 d . . . . .
N2 N 0.1022(5) 0.4972(3) 0.3118(2) 0.0145(7) Uani 1 1 d . . . . .
N1 N 0.0357(4) 0.4249(3) 0.2249(2) 0.0130(7) Uani 1 1 d . . . . .
N5 N 0.0836(6) 0.1828(3) 0.4302(3) 0.0284(9) Uani 1 1 d . . . . .
C15 C 0.3960(6) 0.5651(3) 0.6810(3) 0.0178(9) Uani 1 1 d . . . . .
C14 C 0.5165(6) 0.6486(3) 0.7531(3) 0.0211(9) Uani 1 1 d . . . . .
H14 H 0.560191 0.633267 0.799789 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5736(6) 0.7561(4) 0.7565(3) 0.0254(10) Uani 1 1 d . . . . .
H13 H 0.652698 0.812384 0.805964 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3922(6) 0.6952(3) 0.6121(3) 0.0159(8) Uani 1 1 d . . . . .
C12 C 0.5135(6) 0.7791(3) 0.6872(3) 0.0220(9) Uani 1 1 d . . . . .
H12 H 0.553364 0.850882 0.689857 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3259(6) 0.5877(3) 0.6097(3) 0.0162(8) Uani 1 1 d . . . . .
C10 C 0.3426(6) 0.7221(3) 0.5386(3) 0.0171(9) Uani 1 1 d . . . . .
H10 H 0.379045 0.795551 0.545334 0.021 Uiso 1 1 calc R . . . .
C9 C 0.1384(6) 0.6012(3) 0.3168(3) 0.0160(8) Uani 1 1 d . . . . .
C17 C 0.3909(7) 0.4268(4) 0.7384(3) 0.0272(10) Uani 1 1 d . . . . .
H17A H 0.337186 0.349069 0.722684 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.342248 0.466011 0.791038 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.533624 0.445695 0.748338 0.041 Uiso 1 1 calc GR . . . .
C7 C -0.0839(6) 0.2661(3) 0.0431(3) 0.0178(9) Uani 1 1 d . . . . .
C6 C -0.0919(6) 0.2397(3) 0.1181(3) 0.0203(9) Uani 1 1 d . . . . .
C5 C -0.1639(8) 0.1280(4) 0.1063(3) 0.0378(13) Uani 1 1 d . . . . .
H5 H -0.173870 0.109716 0.155405 0.045 Uiso 1 1 calc R . . . .
C4 C -0.2193(9) 0.0464(4) 0.0247(3) 0.0485(16) Uani 1 1 d . . . . .
H4 H -0.266742 -0.026531 0.018676 0.058 Uiso 1 1 calc R . . . .
C3 C -0.2049(8) 0.0723(4) -0.0504(3) 0.0354(12) Uani 1 1 d . . . . .
H3A H -0.240239 0.016492 -0.106095 0.042 Uiso 1 1 calc R . . . .
C2 C -0.1390(6) 0.1791(3) -0.0414(3) 0.0204(9) Uani 1 1 d . . . . .
C1 C -0.1654(7) 0.1339(4) -0.1969(3) 0.0308(11) Uani 1 1 d . . . . .
H1A H -0.141891 0.169336 -0.237878 0.046 Uiso 1 1 calc GR . . . .
H1B H -0.303529 0.094066 -0.205937 0.046 Uiso 1 1 calc GR . . . .
H1C H -0.085008 0.083850 -0.205602 0.046 Uiso 1 1 calc GR . . . .
C8 C -0.0282(6) 0.3209(3) 0.2062(3) 0.0190(9) Uani 1 1 d . . . . .
H8 H -0.033619 0.296610 0.252262 0.023 Uiso 1 1 calc R . . . .
C22 C 0.6411(7) 0.8334(4) 0.1331(3) 0.0363(12) Uani 1 1 d . . . . .
H22A H 0.634943 0.851491 0.194775 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.583674 0.880123 0.114360 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.777581 0.844200 0.122501 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.5426(7) 0.6737(4) -0.0090(3) 0.0299(11) Uani 1 1 d . . . . .
H23A H 0.465321 0.702896 -0.038667 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.490973 0.595025 -0.031078 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.678844 0.692729 -0.019094 0.045 Uiso 1 1 calc GR . . . .
C20 C -0.0302(9) 0.1026(4) 0.3477(4) 0.0489(15) Uani 1 1 d . . . . .
H20A H -0.106311 0.136931 0.322634 0.073 Uiso 1 1 calc GR . . . .
H20B H -0.118665 0.043104 0.357809 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.058971 0.074698 0.307935 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.1377(6) 0.2882(3) 0.4455(3) 0.0207(9) Uani 1 1 d . . . . .
H18 H 0.213443 0.336327 0.498921 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1404(9) 0.1428(4) 0.4964(4) 0.0450(14) Uani 1 1 d . . . . .
H19A H 0.023258 0.112547 0.517829 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.228683 0.202745 0.544259 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.206451 0.086842 0.470241 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.4125(6) 0.6625(3) 0.1230(3) 0.0197(9) Uani 1 1 d . . . . .
H21 H 0.409094 0.697149 0.182907 0.024 Uiso 1 1 calc R . . . .
O9 O 0.4477(5) 0.1435(3) 0.6529(2) 0.0402(9) Uani 1 1 d . . . . .
O11 O 0.5131(5) -0.0104(2) 0.6337(2) 0.0388(9) Uani 1 1 d . . . . .
O10 O 0.6831(5) 0.0994(2) 0.5777(2) 0.0337(8) Uani 1 1 d . . . . .
N7 N 0.5450(6) 0.0762(3) 0.6207(2) 0.0263(9) Uani 1 1 d . . . . .
H8A H -0.187(8) 0.520(4) 0.040(3) 0.031(15) Uiso 1 1 d . . . . .
H8B H -0.064(8) 0.622(5) 0.077(4) 0.047(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.878(3) . ?
Cu1 O3 1.938(3) . ?
Cu1 O8 2.022(3) . ?
Cu1 O7 2.308(3) . ?
Cu1 N1 1.938(3) . ?
Cu2 O6 1.972(3) . ?
Cu2 O4 1.893(3) . ?
Cu2 N4 1.956(3) . ?
Cu2 N2 1.969(3) . ?
O1 C2 1.375(5) . ?
O1 C1 1.432(5) . ?
O2 C7 1.317(5) . ?
O3 C9 1.280(5) . ?
O6 C18 1.263(5) . ?
O5 C15 1.373(5) . ?
O5 C17 1.429(5) . ?
O8 H8A 0.80(5) . ?
O8 H8B 0.84(6) . ?
O4 C16 1.332(5) . ?
O7 C21 1.245(5) . ?
N4 N3 1.377(4) . ?
N4 C10 1.302(5) . ?
N3 H3 0.7843 . ?
N3 C9 1.353(5) . ?
N6 C22 1.449(6) . ?
N6 C23 1.450(5) . ?
N6 C21 1.329(5) . ?
N2 N1 1.394(4) . ?
N2 C9 1.343(5) . ?
N1 C8 1.286(5) . ?
N5 C20 1.449(7) . ?
N5 C18 1.311(5) . ?
N5 C19 1.469(6) . ?
C15 C14 1.376(6) . ?
C15 C16 1.423(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.395(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(6) . ?
C11 C12 1.408(6) . ?
C11 C16 1.405(5) . ?
C11 C10 1.445(5) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 C6 1.406(6) . ?
C7 C2 1.424(6) . ?
C6 C5 1.412(6) . ?
C6 C8 1.441(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.364(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.406(7) . ?
C3 H3A 0.9300 . ?
C3 C2 1.359(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 H8 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
O9 N7 1.247(5) . ?
O11 N7 1.240(4) . ?
O10 N7 1.260(5) . ?

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 O3 174.53(12) . . ?
O2 Cu1 O8 91.67(13) . . ?
O2 Cu1 O7 88.94(11) . . ?
O2 Cu1 N1 93.55(12) . . ?
O3 Cu1 O8 93.76(13) . . ?
O3 Cu1 O7 90.63(11) . . ?
O8 Cu1 O7 87.83(11) . . ?
N1 Cu1 O3 82.26(12) . . ?
N1 Cu1 O8 146.57(12) . . ?
N1 Cu1 O7 125.24(12) . . ?
O4 Cu2 O6 88.80(11) . . ?
O4 Cu2 N4 89.60(12) . . ?
O4 Cu2 N2 170.56(12) . . ?
N4 Cu2 O6 171.34(13) . . ?
N4 Cu2 N2 81.54(13) . . ?
N2 Cu2 O6 100.45(12) . . ?
C2 O1 C1 117.5(3) . . ?
C7 O2 Cu1 126.5(3) . . ?
C9 O3 Cu1 109.9(2) . . ?
C18 O6 Cu2 120.5(3) . . ?
C15 O5 C17 116.8(3) . . ?
Cu1 O8 H8A 110(4) . . ?
Cu1 O8 H8B 118(4) . . ?
H8A O8 H8B 110(5) . . ?
C16 O4 Cu2 127.3(2) . . ?
C21 O7 Cu1 121.1(2) . . ?
N3 N4 Cu2 112.0(2) . . ?
C10 N4 Cu2 129.2(3) . . ?
C10 N4 N3 118.8(3) . . ?
N4 N3 H3 121.1 . . ?
C9 N3 N4 116.1(3) . . ?
C9 N3 H3 120.8 . . ?
C22 N6 C23 117.4(3) . . ?
C21 N6 C22 120.9(4) . . ?
C21 N6 C23 121.5(4) . . ?
N1 N2 Cu2 137.9(2) . . ?
C9 N2 Cu2 112.8(2) . . ?
C9 N2 N1 109.3(3) . . ?
N2 N1 Cu1 113.5(2) . . ?
C8 N1 Cu1 126.5(3) . . ?
C8 N1 N2 119.9(3) . . ?
C20 N5 C19 118.2(4) . . ?
C18 N5 C20 121.3(4) . . ?
C18 N5 C19 120.5(4) . . ?
O5 C15 C14 126.4(4) . . ?
O5 C15 C16 113.2(3) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C12 C11 C10 118.8(4) . . ?
C16 C11 C12 119.6(4) . . ?
C16 C11 C10 121.7(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O4 C16 C15 117.3(3) . . ?
O4 C16 C11 124.1(4) . . ?
C11 C16 C15 118.6(4) . . ?
N4 C10 C11 123.1(4) . . ?
N4 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
O3 C9 N3 118.5(3) . . ?
O3 C9 N2 124.8(4) . . ?
N2 C9 N3 116.7(3) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C7 C6 125.0(4) . . ?
O2 C7 C2 116.2(4) . . ?
C6 C7 C2 118.8(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C8 123.3(4) . . ?
C5 C6 C8 118.4(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
O1 C2 C7 113.2(4) . . ?
C3 C2 O1 125.6(4) . . ?
C3 C2 C7 121.3(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C8 C6 123.8(4) . . ?
N1 C8 H8 118.1 . . ?
C6 C8 H8 118.1 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
O6 C18 N5 123.7(4) . . ?
O6 C18 H18 118.2 . . ?
N5 C18 H18 118.2 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C21 N6 125.2(4) . . ?
O7 C21 H21 117.4 . . ?
N6 C21 H21 117.4 . . ?
O9 N7 O10 119.1(4) . . ?
O11 N7 O9 120.9(4) . . ?
O11 N7 O10 119.9(4) . . ?

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 C7 C6 -5.7(6) . . . . ?
Cu1 O2 C7 C2 174.5(3) . . . . ?
Cu1 O3 C9 N3 175.2(3) . . . . ?
Cu1 O3 C9 N2 -4.7(5) . . . . ?
Cu1 O7 C21 N6 -158.4(3) . . . . ?
Cu1 N1 C8 C6 7.9(6) . . . . ?
Cu2 O6 C18 N5 171.7(3) . . . . ?
Cu2 O4 C16 C15 -154.9(3) . . . . ?
Cu2 O4 C16 C11 26.6(5) . . . . ?
Cu2 N4 N3 C9 -9.8(4) . . . . ?
Cu2 N4 C10 C11 0.5(6) . . . . ?
Cu2 N2 N1 Cu1 -179.0(2) . . . . ?
Cu2 N2 N1 C8 5.5(5) . . . . ?
Cu2 N2 C9 O3 -177.3(3) . . . . ?
Cu2 N2 C9 N3 2.8(4) . . . . ?
O2 C7 C6 C5 177.1(4) . . . . ?
O2 C7 C6 C8 -3.6(6) . . . . ?
O2 C7 C2 O1 3.1(5) . . . . ?
O2 C7 C2 C3 -178.0(4) . . . . ?
O6 Cu2 O4 C16 147.1(3) . . . . ?
O5 C15 C14 C13 179.3(4) . . . . ?
O5 C15 C16 O4 5.2(5) . . . . ?
O5 C15 C16 C11 -176.3(3) . . . . ?
O8 Cu1 O2 C7 -135.6(3) . . . . ?
O7 Cu1 O2 C7 136.6(3) . . . . ?
N4 Cu2 O4 C16 -24.4(3) . . . . ?
N4 N3 C9 O3 -175.2(3) . . . . ?
N4 N3 C9 N2 4.7(5) . . . . ?
N3 N4 C10 C11 -180.0(3) . . . . ?
N2 N1 C8 C6 -177.3(3) . . . . ?
N1 Cu1 O2 C7 11.4(3) . . . . ?
N1 N2 C9 O3 1.3(5) . . . . ?
N1 N2 C9 N3 -178.6(3) . . . . ?
C15 C14 C13 C12 -1.4(6) . . . . ?
C14 C15 C16 O4 -174.6(3) . . . . ?
C14 C15 C16 C11 3.9(6) . . . . ?
C14 C13 C12 C11 0.6(6) . . . . ?
C12 C11 C16 O4 173.8(3) . . . . ?
C12 C11 C16 C15 -4.6(5) . . . . ?
C12 C11 C10 N4 172.6(4) . . . . ?
C16 C15 C14 C13 -0.9(6) . . . . ?
C16 C11 C12 C13 2.4(6) . . . . ?
C16 C11 C10 N4 -6.1(6) . . . . ?
C10 N4 N3 C9 170.6(3) . . . . ?
C10 C11 C12 C13 -176.3(4) . . . . ?
C10 C11 C16 O4 -7.6(6) . . . . ?
C10 C11 C16 C15 174.0(3) . . . . ?
C9 N2 N1 Cu1 2.9(3) . . . . ?
C9 N2 N1 C8 -172.6(3) . . . . ?
C17 O5 C15 C14 1.2(6) . . . . ?
C17 O5 C15 C16 -178.6(3) . . . . ?
C7 C6 C5 C4 2.0(8) . . . . ?
C7 C6 C8 N1 2.3(6) . . . . ?
C6 C7 C2 O1 -176.7(3) . . . . ?
C6 C7 C2 C3 2.2(6) . . . . ?
C6 C5 C4 C3 0.2(9) . . . . ?
C5 C6 C8 N1 -178.4(4) . . . . ?
C5 C4 C3 C2 -1.2(9) . . . . ?
C4 C3 C2 O1 178.7(5) . . . . ?
C4 C3 C2 C7 0.0(8) . . . . ?
C2 C7 C6 C5 -3.1(6) . . . . ?
C2 C7 C6 C8 176.2(4) . . . . ?
C1 O1 C2 C7 179.8(3) . . . . ?
C1 O1 C2 C3 1.0(6) . . . . ?
C8 C6 C5 C4 -177.4(5) . . . . ?
C22 N6 C21 O7 176.3(4) . . . . ?
C23 N6 C21 O7 1.8(6) . . . . ?
C20 N5 C18 O6 1.5(6) . . . . ?
C19 N5 C18 O6 -179.6(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_ch17587a_sq
_database_code_depnum_ccdc_archive 'CCDC 2013079'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H88 Cu8 N22 O30, 2(N O3)'
_chemical_formula_sum            'C80 H88 Cu8 N24 O36'
_chemical_formula_weight         2470.06
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   23.249(4)
_cell_length_b                   24.663(4)
_cell_length_c                   19.015(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.638(3)
_cell_angle_gamma                90
_cell_volume                     9910(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26315
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green(dark)
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.269
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             8743
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      0.993
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N10 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C40 \\sim N10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim N10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O12 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O18' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O17' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O16' \\sim N11': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O16 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O17 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O18 \\sim N11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N11(0.55) N11'(0.45) O16(0.55) O17(0.55) O18(0.55) O16'(0.45)
 O17'(0.45) O18'(0.45)
 Fixed Uiso: H3A(0.127) H3B(0.127) H3C(0.127) H4(0.073) H5(0.078) H6(0.072)
 H8(0.066) H10(0.047) H12(0.057) H13(0.067) H14(0.061) H16A(0.124) H16B(0.124)
 H16C(0.124) H20A(0.097) H20B(0.097) H20C(0.097) H21(0.076) H22(0.078)
 H23(0.072) H25(0.06) H27(0.055) H29(0.073) H30(0.077) H31(0.073) H35(0.082)
 H36A(0.156) H36B(0.156) H36C(0.156) H37A(0.156) H37B(0.156) H37C(0.156)
 H38(0.232) H39A(0.148) H39B(0.148) H39C(0.148) H40A(0.185) H40B(0.185)
 H40C(0.185)
 Fixed X: H3A(0.511901) H3B(0.528801) H3C(0.5842) H4(0.6316) H5(0.690201)
 H6(0.6749) H8(0.619901) H10(0.397901) H12(0.320801) H13(0.2649) H14(0.2885)
 H16A(0.365701) H16B(0.303901) H16C(0.368501) H20A(0.685801) H20B(0.695701)
 H20C(0.7071) H21(0.679) H22(0.653901) H23(0.565901) H25(0.4819) H27(0.2753)
 H29(0.255) H30(0.2647) H31(0.3204) H35(0.454) H36A(0.353601) H36B(0.3738)
 H36C(0.4267) H37A(0.322701) H37B(0.372399) H37C(0.320001) H38(0.4526)
 H39A(0.563201) H39B(0.5143) H39C(0.572) H40A(0.5241) H40B(0.5107) H40C(0.4532)
 N11(0.3254) N11'(0.3255)
 Fixed Y: H3A(-0.224001) H3B(-0.215601) H3C(-0.2193) H4(-0.176099) H5(-
 0.116199) H6(-0.025401) H8(0.0516) H10(0.073) H12(0.0716) H13(0.108701)
 H14(0.197301) H16A(0.322901) H16B(0.285399) H16C(0.2627) H20A(0.193901)
 H20B(0.253901) H20C(0.242) H21(0.311901) H22(0.402399) H23(0.4409) H25(0.4407)
 H27(0.4713) H29(0.5498) H30(0.641901) H31(0.6975) H35(-0.0791) H36A(-0.146199)
 H36B(-0.153601) H36C(-0.1525) H37A(-0.0734) H37B(-0.024501) H37C(-0.027401)
 H38(0.6043) H39A(0.5784) H39B(0.5301) H39C(0.5398) H40A(0.661302)
 H40B(0.668001) H40C(0.658001)
 Fixed Z: H3A(0.392) H3B(0.481999) H3C(0.4531) H4(0.563301) H5(0.662301)
 H6(0.6485) H8(0.5782) H10(0.2244) H12(0.098101) H13(-0.0214) H14(-0.0466)
 H16A(-0.019601) H16B(-0.0497) H16C(-0.0493) H20A(0.2284) H20B(0.2637)
 H20C(0.1878) H21(0.119101) H22(0.0827) H23(0.0899) H25(0.127301) H27(0.2701)
 H29(0.325601) H30(0.3525) H31(0.3024) H35(0.312) H36A(0.1446) H36B(0.235499)
 H36C(0.2023) H37A(0.0991) H37B(0.123001) H37C(0.1569) H38(0.166201)
 H39A(0.061301) H39B(0.050301) H39C(0.1327) H40A(0.068201) H40B(0.143801)
 H40C(0.061301)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C4,C5,C6,C7), C17(C11,C12,C13,C14,C15), C18(C24,C23,C22,C21,C19),
 C29(C28,C34,C32,C31,C30)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5661(3) -0.0622(2) 0.4795(3) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.5762(3) -0.1179(2) 0.4883(4) 0.053(3) Uani 1 1 d G . . . .
C4 C 0.6227(3) -0.13851(17) 0.5562(4) 0.060(3) Uani 1 1 d G . . . .
C5 C 0.6591(3) -0.1035(3) 0.6154(3) 0.066(3) Uani 1 1 d G . . . .
C6 C 0.6490(3) -0.0479(2) 0.6066(4) 0.060(3) Uani 1 1 d G . . . .
C7 C 0.6025(3) -0.02726(17) 0.5387(4) 0.058(3) Uani 1 1 d G . . . .
C3 C 0.5411(7) -0.2067(4) 0.4393(8) 0.085(4) Uani 1 1 d . . . . .
H3A H 0.511901 -0.224001 0.392000 0.127 Uiso 1 1 d . . . . .
H3B H 0.528801 -0.215601 0.481999 0.127 Uiso 1 1 d . . . . .
H3C H 0.584200 -0.219300 0.453100 0.127 Uiso 1 1 d . . . . .
H4 H 0.631600 -0.176099 0.563301 0.073 Uiso 1 1 d . . . . .
H5 H 0.690201 -0.116199 0.662301 0.078 Uiso 1 1 d . . . . .
H6 H 0.674900 -0.025401 0.648500 0.072 Uiso 1 1 d . . . . .
C8 C 0.5948(5) 0.0305(4) 0.5357(6) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.619901 0.051600 0.578200 0.066 Uiso 1 1 d . . . . .
C9 C 0.5113(4) 0.1359(3) 0.4115(6) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.4048(4) 0.1111(3) 0.2228(6) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.397901 0.073000 0.224400 0.047 Uiso 1 1 d . . . . .
H12 H 0.320801 0.071600 0.098101 0.057 Uiso 1 1 d . . . . .
H13 H 0.264900 0.108701 -0.021400 0.067 Uiso 1 1 d . . . . .
H14 H 0.288500 0.197301 -0.046600 0.061 Uiso 1 1 d . . . . .
C16 C 0.3505(7) 0.2861(5) -0.0224(7) 0.079(4) Uani 1 1 d . . . . .
H16A H 0.365701 0.322901 -0.019601 0.124 Uiso 1 1 d . . . . .
H16B H 0.303901 0.285399 -0.049700 0.124 Uiso 1 1 d . . . . .
H16C H 0.368501 0.262700 -0.049300 0.124 Uiso 1 1 d . . . . .
C17 C 0.3820(3) 0.19314(19) 0.1363(3) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3709(3) 0.1397(2) 0.1505(3) 0.038(2) Uani 1 1 d G . . . .
C12 C 0.3283(3) 0.10818(17) 0.0911(4) 0.048(3) Uani 1 1 d G . . . .
C13 C 0.2967(3) 0.1300(2) 0.0175(3) 0.054(3) Uani 1 1 d G . . . .
C14 C 0.3078(3) 0.1834(2) 0.0033(3) 0.049(3) Uani 1 1 d G . . . .
C15 C 0.3505(3) 0.21497(17) 0.0627(3) 0.046(3) Uani 1 1 d G . . . .
C18 C 0.5502(3) 0.3199(2) 0.1486(4) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.5353(3) 0.3739(2) 0.1280(4) 0.041(2) Uani 1 1 d G . . . .
C23 C 0.5738(3) 0.40495(18) 0.1043(4) 0.058(3) Uani 1 1 d G . . . .
C22 C 0.6273(3) 0.3820(3) 0.1010(4) 0.066(3) Uani 1 1 d G . . . .
C21 C 0.6422(3) 0.3281(3) 0.1216(4) 0.064(3) Uani 1 1 d G . . . .
C19 C 0.6037(3) 0.29701(18) 0.1454(4) 0.045(2) Uani 1 1 d G . . . .
C20 C 0.6818(5) 0.2333(4) 0.2164(7) 0.066(3) Uani 1 1 d . . . . .
H20A H 0.685801 0.193901 0.228400 0.097 Uiso 1 1 d . . . . .
H20B H 0.695701 0.253901 0.263700 0.097 Uiso 1 1 d . . . . .
H20C H 0.707100 0.242000 0.187800 0.097 Uiso 1 1 d . . . . .
H21 H 0.679000 0.311901 0.119101 0.076 Uiso 1 1 d . . . . .
H22 H 0.653901 0.402399 0.082700 0.078 Uiso 1 1 d . . . . .
H23 H 0.565901 0.440900 0.089900 0.072 Uiso 1 1 d . . . . .
C25 C 0.4840(5) 0.4026(3) 0.1364(6) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.481900 0.440700 0.127301 0.060 Uiso 1 1 d . . . . .
C26 C 0.3589(5) 0.3810(4) 0.1845(6) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.3003(4) 0.4902(4) 0.2499(6) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.275300 0.471300 0.270100 0.055 Uiso 1 1 d . . . . .
C29 C 0.2781(3) 0.5708(3) 0.3060(4) 0.060(3) Uani 1 1 d . . . . .
C28 C 0.3066(3) 0.54838(18) 0.2614(4) 0.048(3) Uani 1 1 d G . . . .
C34 C 0.3400(3) 0.5813(2) 0.2321(4) 0.057(3) Uani 1 1 d G . . . .
C32 C 0.3449(3) 0.6366(2) 0.2475(4) 0.056(3) Uani 1 1 d G . . . .
C31 C 0.3164(3) 0.65903(19) 0.2921(4) 0.061(3) Uani 1 1 d G . . . .
C30 C 0.2830(3) 0.6261(3) 0.3213(4) 0.064(3) Uani 1 1 d G . . . .
H29 H 0.255000 0.549800 0.325601 0.073 Uiso 1 1 d . . . . .
H30 H 0.264700 0.641901 0.352500 0.077 Uiso 1 1 d . . . . .
H31 H 0.320400 0.697500 0.302400 0.073 Uiso 1 1 d . . . . .
C33 C 0.3839(7) 0.7245(4) 0.2298(9) 0.095(5) Uani 1 1 d . . . . .
H33A H 0.342382 0.740735 0.199493 0.142 Uiso 1 1 calc GR . . . .
H33B H 0.415024 0.739570 0.212786 0.142 Uiso 1 1 calc GR . . . .
H33C H 0.396889 0.732725 0.284771 0.142 Uiso 1 1 calc GR . . . .
C35 C 0.4284(6) -0.0576(4) 0.2693(7) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.454000 -0.079100 0.312000 0.082 Uiso 1 1 d . . . . .
C36 C 0.3865(8) -0.1385(5) 0.1973(8) 0.099(5) Uani 1 1 d . . . . .
H36A H 0.353601 -0.146199 0.144600 0.156 Uiso 1 1 d . . . . .
H36B H 0.373800 -0.153601 0.235499 0.156 Uiso 1 1 d . . . . .
H36C H 0.426700 -0.152500 0.202300 0.156 Uiso 1 1 d . . . . .
C37 C 0.3464(8) -0.0494(5) 0.1416(8) 0.111(6) Uani 1 1 d . . . . .
H37A H 0.322701 -0.073400 0.099100 0.156 Uiso 1 1 d . . . . .
H37B H 0.372399 -0.024501 0.123001 0.156 Uiso 1 1 d . . . . .
H37C H 0.320001 -0.027401 0.156900 0.156 Uiso 1 1 d . . . . .
C38 C 0.4698(10) 0.5730(7) 0.1443(13) 0.138(4) Uani 1 1 d . U . . .
H38 H 0.452600 0.604300 0.166201 0.232 Uiso 1 1 d . . . . .
C39 C 0.5396(7) 0.5592(6) 0.0852(11) 0.115(5) Uani 1 1 d . U . . .
H39A H 0.563201 0.578400 0.061301 0.148 Uiso 1 1 d . . . . .
H39B H 0.514300 0.530100 0.050301 0.148 Uiso 1 1 d . . . . .
H39C H 0.572000 0.539800 0.132700 0.148 Uiso 1 1 d . . . . .
C40 C 0.4986(8) 0.6496(6) 0.0959(12) 0.151(7) Uani 1 1 d . U . . .
H40A H 0.524100 0.661302 0.068201 0.185 Uiso 1 1 d . . . . .
H40B H 0.510700 0.668001 0.143801 0.185 Uiso 1 1 d . . . . .
H40C H 0.453200 0.658001 0.061301 0.185 Uiso 1 1 d . . . . .
N1 N 0.5535(3) 0.0551(3) 0.4743(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5501(4) 0.1116(3) 0.4782(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.571709 0.129953 0.520830 0.060 Uiso 1 1 calc R . . . .
N3 N 0.4791(3) 0.1030(3) 0.3519(4) 0.0387(19) Uani 1 1 d . . . . .
N4 N 0.4452(3) 0.1338(3) 0.2862(4) 0.0382(18) Uani 1 1 d . . . . .
N5 N 0.4421(4) 0.3803(3) 0.1551(4) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.3987(4) 0.4122(3) 0.1685(5) 0.046(2) Uani 1 1 d . . . . .
N7 N 0.3178(4) 0.4078(3) 0.2051(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.287410 0.391317 0.213000 0.060 Uiso 1 1 calc R . . . .
N8 N 0.3271(4) 0.4633(3) 0.2130(5) 0.049(2) Uani 1 1 d . . . . .
N9 N 0.3904(5) -0.0801(3) 0.2053(6) 0.067(3) Uani 1 1 d . . . . .
N10 N 0.5036(7) 0.5937(5) 0.1061(9) 0.123(4) Uani 1 1 d . U . . .
N11 N 0.325400 0.5023(18) 0.010(3) 0.088(6) Uani 0.55 1 d . U P A 1
N11' N 0.325500 0.496(3) -0.002(3) 0.106(8) Uani 0.45 1 d . U P B 2
N12 N 0.6694(5) 0.1541(4) 0.6667(6) 0.064(3) Uani 1 1 d . . . . .
O1 O 0.5231(3) -0.0456(2) 0.4130(4) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.5386(4) -0.1498(3) 0.4288(4) 0.067(2) Uani 1 1 d . . . . .
O3 O 0.5082(3) 0.1873(2) 0.4098(3) 0.0407(16) Uani 1 1 d . . . . .
O4 O 0.4237(3) 0.2265(2) 0.1940(3) 0.0377(15) Uani 1 1 d . . . . .
O5 O 0.3679(3) 0.2661(2) 0.0531(4) 0.0516(18) Uani 1 1 d . . . . .
O6 O 0.5142(3) 0.2880(2) 0.1735(4) 0.0388(15) Uani 1 1 d . . . . .
O7 O 0.6168(3) 0.2449(2) 0.1691(4) 0.0461(17) Uani 1 1 d . . . . .
O8 O 0.3571(3) 0.3297(2) 0.1823(4) 0.0466(17) Uani 1 1 d . . . . .
O9 O 0.3802(4) 0.6667(3) 0.2187(5) 0.074(2) Uani 1 1 d . . . . .
O10 O 0.3696(4) 0.5631(3) 0.1908(5) 0.069(2) Uani 1 1 d . . . . .
O11 O 0.4347(3) -0.0066(2) 0.2793(4) 0.064(2) Uani 1 1 d . . . . .
O12 O 0.4643(6) 0.5204(4) 0.1539(8) 0.145(4) Uani 1 1 d . U . . .
O13 O 0.6140(4) 0.1652(3) 0.6222(5) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.7082(5) 0.1883(4) 0.6956(6) 0.122(4) Uani 1 1 d . . . . .
O15 O 0.6861(4) 0.1059(4) 0.6805(6) 0.101(3) Uani 1 1 d . . . . .
O16 O 0.3814(8) 0.5066(6) 0.0635(10) 0.083(4) Uani 0.55 1 d . U P A 1
O17 O 0.2804(11) 0.4906(9) 0.0206(14) 0.104(8) Uani 0.55 1 d . U P A 1
O18 O 0.3208(12) 0.5149(9) -0.0580(14) 0.109(7) Uani 0.55 1 d . U P A 1
O16' O 0.3108(13) 0.4951(13) 0.0497(16) 0.092(7) Uani 0.45 1 d . U P B 2
O17' O 0.2799(12) 0.5189(13) -0.0661(18) 0.111(9) Uani 0.45 1 d . U P B 2
O18' O 0.3668(13) 0.4645(13) -0.0038(16) 0.152(9) Uani 0.45 1 d . U P B 2
Cu1 Cu 0.49522(6) 0.02503(4) 0.37733(7) 0.0484(4) Uani 1 1 d . . . . .
Cu2 Cu 0.46036(5) 0.21080(4) 0.30384(7) 0.0380(3) Uani 1 1 d . . . . .
Cu3 Cu 0.43139(5) 0.30354(4) 0.16841(7) 0.0399(3) Uani 1 1 d . . . . .
Cu4 Cu 0.38352(8) 0.49114(5) 0.16928(9) 0.0654(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C7 1.3900 . ?
C1 O1 1.309(8) . ?
C2 C4 1.3900 . ?
C2 O2 1.356(8) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.434(10) . ?
C3 O2 1.417(11) . ?
C8 N1 1.311(11) . ?
C9 N2 1.352(11) . ?
C9 N3 1.339(11) . ?
C9 O3 1.269(10) . ?
C10 C11 1.451(10) . ?
C10 N4 1.306(11) . ?
C16 O5 1.409(12) . ?
C17 C11 1.3900 . ?
C17 C15 1.3900 . ?
C17 O4 1.390(6) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 O5 1.359(7) . ?
C18 C24 1.3900 . ?
C18 C19 1.3900 . ?
C18 O6 1.371(7) . ?
C24 C23 1.3900 . ?
C24 C25 1.451(11) . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C19 1.3900 . ?
C19 O7 1.354(7) . ?
C20 O7 1.428(12) . ?
C25 N5 1.292(12) . ?
C26 N6 1.333(12) . ?
C26 N7 1.349(12) . ?
C26 O8 1.266(10) . ?
C27 C28 1.451(10) . ?
C27 N8 1.298(12) . ?
C29 C28 1.3900 . ?
C29 C30 1.3900 . ?
C28 C34 1.3900 . ?
C34 C32 1.3900 . ?
C34 O10 1.320(9) . ?
C32 C31 1.3900 . ?
C32 O9 1.377(9) . ?
C31 C30 1.3900 . ?
C33 O9 1.441(11) . ?
C35 N9 1.293(13) . ?
C35 O11 1.273(11) . ?
C36 N9 1.448(13) . ?
C37 N9 1.433(16) . ?
C38 N10 1.37(2) . ?
C38 O12 1.325(17) . ?
C39 N10 1.365(18) . ?
C40 N10 1.390(18) . ?
N1 N2 1.400(9) . ?
N1 Cu1 1.924(7) . ?
N3 N4 1.393(9) . ?
N3 Cu1 1.981(7) . ?
N4 Cu2 1.934(7) . ?
N5 N6 1.384(10) . ?
N5 Cu3 1.940(7) . ?
N6 Cu4 1.980(7) . ?
N7 N8 1.383(10) . ?
N8 Cu4 1.948(9) . ?
N11 O16 1.28(3) . ?
N11 O17 1.18(4) . ?
N11 O18 1.29(6) . ?
N11' O16' 1.18(7) . ?
N11' O17' 1.36(6) . ?
N11' O18' 1.24(5) . ?
N12 O13 1.241(11) . ?
N12 O14 1.190(11) . ?
N12 O15 1.244(11) . ?
O1 Cu1 1.884(6) . ?
O3 Cu2 1.941(6) . ?
O4 Cu2 1.938(6) . ?
O4 Cu3 1.988(5) . ?
O5 Cu3 2.268(6) . ?
O6 Cu2 1.987(5) 2_655 ?
O6 Cu3 1.924(6) . ?
O7 Cu2 2.227(6) 2_655 ?
O8 Cu3 1.962(6) . ?
O10 Cu4 1.880(6) . ?
O11 Cu1 1.969(7) . ?
O12 Cu4 2.143(12) . ?
O16 Cu4 2.028(17) . ?
O16' Cu4 2.20(3) . ?

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
C2 C1 C7 120.0 . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 C7 123.3(5) . . ?
C4 C2 C1 120.0 . . ?
O2 C2 C1 117.0(5) . . ?
O2 C2 C4 123.0(5) . . ?
C2 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C1 C7 C8 124.1(6) . . ?
C6 C7 C1 120.0 . . ?
C6 C7 C8 115.8(6) . . ?
N1 C8 C7 121.8(9) . . ?
N3 C9 N2 116.4(8) . . ?
O3 C9 N2 118.3(8) . . ?
O3 C9 N3 125.3(8) . . ?
N4 C10 C11 124.2(7) . . ?
C11 C17 C15 120.0 . . ?
O4 C17 C11 122.1(4) . . ?
O4 C17 C15 117.9(4) . . ?
C17 C11 C10 125.0(5) . . ?
C12 C11 C10 114.8(5) . . ?
C12 C11 C17 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C17 120.0 . . ?
O5 C15 C17 115.6(5) . . ?
O5 C15 C14 124.2(5) . . ?
C24 C18 C19 120.0 . . ?
O6 C18 C24 122.1(5) . . ?
O6 C18 C19 117.9(5) . . ?
C18 C24 C23 120.0 . . ?
C18 C24 C25 123.8(6) . . ?
C23 C24 C25 115.9(6) . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C19 120.0 . . ?
C21 C19 C18 120.0 . . ?
O7 C19 C18 116.9(5) . . ?
O7 C19 C21 123.0(5) . . ?
N5 C25 C24 124.8(8) . . ?
N6 C26 N7 115.2(8) . . ?
O8 C26 N6 126.0(9) . . ?
O8 C26 N7 118.8(10) . . ?
N8 C27 C28 123.1(9) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 116.2(6) . . ?
C29 C28 C34 120.0 . . ?
C34 C28 C27 123.8(6) . . ?
C32 C34 C28 120.0 . . ?
O10 C34 C28 123.8(5) . . ?
O10 C34 C32 116.2(5) . . ?
C34 C32 C31 120.0 . . ?
O9 C32 C34 117.1(6) . . ?
O9 C32 C31 122.9(6) . . ?
C30 C31 C32 120.0 . . ?
C31 C30 C29 120.0 . . ?
O11 C35 N9 123.7(10) . . ?
O12 C38 N10 123.1(17) . . ?
C8 N1 N2 116.7(8) . . ?
C8 N1 Cu1 129.6(7) . . ?
N2 N1 Cu1 113.7(5) . . ?
C9 N2 N1 114.9(7) . . ?
C9 N3 N4 109.6(7) . . ?
C9 N3 Cu1 113.5(6) . . ?
N4 N3 Cu1 136.7(6) . . ?
C10 N4 N3 120.9(7) . . ?
C10 N4 Cu2 126.2(6) . . ?
N3 N4 Cu2 112.7(5) . . ?
C25 N5 N6 120.0(8) . . ?
C25 N5 Cu3 127.2(6) . . ?
N6 N5 Cu3 112.8(6) . . ?
C26 N6 N5 110.0(7) . . ?
C26 N6 Cu4 115.1(6) . . ?
N5 N6 Cu4 134.9(6) . . ?
C26 N7 N8 114.7(8) . . ?
C27 N8 N7 118.3(9) . . ?
C27 N8 Cu4 127.7(7) . . ?
N7 N8 Cu4 113.9(6) . . ?
C35 N9 C36 120.9(11) . . ?
C35 N9 C37 122.4(9) . . ?
C37 N9 C36 116.5(10) . . ?
C38 N10 C40 114.2(17) . . ?
C39 N10 C38 118.7(16) . . ?
C39 N10 C40 127.0(18) . . ?
O16 N11 O18 114(3) . . ?
O17 N11 O16 124(5) . . ?
O17 N11 O18 122(3) . . ?
O16' N11' O17' 111(3) . . ?
O16' N11' O18' 121(7) . . ?
O18' N11' O17' 125(5) . . ?
O13 N12 O15 119.9(10) . . ?
O14 N12 O13 122.0(12) . . ?
O14 N12 O15 118.1(11) . . ?
C1 O1 Cu1 130.3(5) . . ?
C2 O2 C3 118.9(8) . . ?
C9 O3 Cu2 109.0(6) . . ?
C17 O4 Cu2 125.5(4) . . ?
C17 O4 Cu3 118.5(4) . . ?
Cu2 O4 Cu3 114.2(3) . . ?
C16 O5 Cu3 129.6(6) . . ?
C15 O5 C16 119.1(7) . . ?
C15 O5 Cu3 111.0(4) . . ?
C18 O6 Cu2 117.1(4) . 2_655 ?
C18 O6 Cu3 127.6(4) . . ?
Cu3 O6 Cu2 113.8(3) . 2_655 ?
C19 O7 C20 115.6(7) . . ?
C19 O7 Cu2 110.1(5) . 2_655 ?
C20 O7 Cu2 121.4(6) . 2_655 ?
C26 O8 Cu3 108.3(6) . . ?
C32 O9 C33 118.9(9) . . ?
C34 O10 Cu4 129.0(6) . . ?
C35 O11 Cu1 121.7(7) . . ?
C38 O12 Cu4 119.3(12) . . ?
N11 O16 Cu4 112(3) . . ?
N11' O16' Cu4 120.3(19) . . ?
N1 Cu1 N3 81.1(3) . . ?
N1 Cu1 O11 178.8(3) . . ?
O1 Cu1 N1 90.7(3) . . ?
O1 Cu1 N3 171.0(3) . . ?
O1 Cu1 O11 88.7(3) . . ?
O11 Cu1 N3 99.5(3) . . ?
N4 Cu2 O3 82.6(3) . . ?
N4 Cu2 O4 92.4(3) . . ?
N4 Cu2 O6 173.8(3) . 2_655 ?
N4 Cu2 O7 107.7(3) . 2_655 ?
O3 Cu2 O6 94.1(2) . 2_655 ?
O3 Cu2 O7 92.4(2) . 2_655 ?
O4 Cu2 O3 169.5(3) . . ?
O4 Cu2 O6 90.0(2) . 2_655 ?
O4 Cu2 O7 98.0(2) . 2_655 ?
O6 Cu2 O7 77.5(2) 2_655 2_655 ?
N5 Cu3 O4 173.9(3) . . ?
N5 Cu3 O5 109.8(3) . . ?
N5 Cu3 O8 82.2(3) . . ?
O4 Cu3 O5 76.0(2) . . ?
O6 Cu3 N5 91.2(3) . . ?
O6 Cu3 O4 89.3(2) . . ?
O6 Cu3 O5 101.7(3) . . ?
O6 Cu3 O8 167.6(3) . . ?
O8 Cu3 O4 96.1(3) . . ?
O8 Cu3 O5 90.5(3) . . ?
N6 Cu4 O12 99.3(4) . . ?
N6 Cu4 O16 96.2(5) . . ?
N6 Cu4 O16' 95.7(8) . . ?
N8 Cu4 N6 79.0(3) . . ?
N8 Cu4 O12 164.1(5) . . ?
N8 Cu4 O16 138.4(5) . . ?
N8 Cu4 O16' 95.4(9) . . ?
O10 Cu4 N6 167.9(3) . . ?
O10 Cu4 N8 91.9(3) . . ?
O10 Cu4 O12 87.3(4) . . ?
O10 Cu4 O16 95.9(5) . . ?
O10 Cu4 O16' 93.1(8) . . ?
O12 Cu4 O16' 100.6(9) . . ?
O16 Cu4 O12 57.4(6) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-3 1 1 2.755
-1 1 2 2.296

_platon_squeeze_details          
;
TITL CH17587A OLEX2: imported from CIF
CELL   23.2490   24.6630   19.0150     90.00    114.64     90.00
SPGR C2/c
# Solvent Accessible Volume =       660
# Electrons Found in S.A.V. =       364
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.225 0.129 0.475 !       4.03 eA-3
C102 0.251 0.328 0.486 !       2.67 eA-3
C103 0.759 0.198 0.061 !       2.64 eA-3
C104 0.256 0.233 0.420 !       2.31 eA-3
C105 0.734 0.210 0.933 !       2.28 eA-3
C106 0.779 0.202-0.004 !       2.03 eA-3
C107 0.287 0.198 0.550 !       1.67 eA-3
C108 0.188 0.222 0.449 !       1.63 eA-3
C109 0.287 0.220 0.456 !       1.61 eA-3
Q110 0.157 0.009 0.830 !       1.52 eA-3
C111 0.203 0.259 0.467 !       1.48 eA-3
C112 0.221 0.316 0.519 !       1.47 eA-3
Q113 0.484 0.502 0.747 !       1.42 eA-3
C114 0.182 0.767 1.003 !       1.40 eA-3
C115 0.682 0.267 0.003 !       1.40 eA-3
Q116 0.205 0.198 0.422 !       1.37 eA-3
C117 0.841 0.146 0.050 !       1.29 eA-3
C118 0.250 0.230 0.504 !       1.29 eA-3
Q119 0.758 0.139 0.090 !       1.28 eA-3
C120 0.733 0.371 0.032 !       1.28 eA-3
C121 0.780 0.258 0.076 !       1.27 eA-3
Q122 0.286 0.155 0.562 !       1.25 eA-3
C123 0.210 0.216 0.439 !       1.22 eA-3
Q124 0.165 0.102 0.390 !       1.22 eA-3
Q125 0.264 0.010 0.483 !       1.19 eA-3
Q126 0.764 0.510 0.483 !       1.19 eA-3
Q127 0.163 0.255 0.484 !       1.19 eA-3
Q128 0.784 0.095 0.108 !       1.16 eA-3
Q129 0.697 0.243 0.905 !       1.14 eA-3
Q130 0.839 0.358 0.183 !       1.14 eA-3
Q131 0.767 0.387 0.018 !       1.13 eA-3
C132 0.213 0.353 0.486 !       1.13 eA-3
Q133 0.166 0.322 0.419 !       1.12 eA-3
C134 0.243 0.260 0.531 !       1.12 eA-3
Q135 0.783 0.176 0.943 !       1.11 eA-3
Q136 0.310 0.414 0.531 !       1.10 eA-3
Q137 0.609 0.315 0.328 !       1.10 eA-3
Q138 0.865 0.227 0.058 !       1.10 eA-3
Q139 0.340 0.323 0.590 !       1.10 eA-3
Q140 0.765 0.223 0.158 !       1.10 eA-3
Q141 0.187 0.246 0.342 !       1.09 eA-3
Q142 0.203 0.196 0.362 !       1.09 eA-3
Q143 0.229 0.385 0.404 !       1.09 eA-3
Q144 0.196 0.335 0.390 !       1.09 eA-3
Q145 0.805 0.310 0.347 !       1.09 eA-3
Q146 0.115 0.293 0.105 !       1.09 eA-3
Q147 0.828 0.311-0.003 !       1.07 eA-3
Q148 0.250 0.099 0.422 !       1.06 eA-3
C149 0.181 0.263 0.438 !       1.06 eA-3
Q150 0.538 0.361 0.876 !       1.06 eA-3
Q151 0.148 0.252 0.279 !       1.05 eA-3
Q152 0.361 0.282 0.747 !       1.03 eA-3
Q153 0.704 0.235 0.095 !       1.02 eA-3
Q154 1.000 0.273 0.252 !       1.02 eA-3
Q155 0.768 0.051 0.020 !       1.01 eA-3
Q156 0.168 0.363 0.440 !       1.00 eA-3
Q157 0.166 0.249 0.420 !       1.00 eA-3
Q158 0.772 0.366 0.940 !       0.99 eA-3
Q159 0.474 0.305 0.174 !       0.98 eA-3
Q160 0.696 0.109 0.654 !       0.98 eA-3
Q161 0.211 0.424 0.356 !       0.98 eA-3
Q162 0.905 0.234 0.185 !       0.98 eA-3
Q163 0.689 0.210 0.884 !       0.98 eA-3
Q164 0.257 0.327 0.641 !       0.97 eA-3
Q165 0.380 0.320 0.579 !       0.96 eA-3
Q166 0.312 0.181 0.519 !       0.96 eA-3
Q167 0.794 0.350 0.296 !       0.96 eA-3
Q168 0.203 0.352 0.153 !       0.96 eA-3
Q169 0.688 0.128 0.845 !       0.96 eA-3
Q170 0.460 0.181 0.797 !       0.93 eA-3
Q171 0.376 0.499 0.985 !       0.92 eA-3
Q172 0.335 0.283 0.621 !       0.92 eA-3
Q173 0.798 0.436 0.973 !       0.92 eA-3
Q174 0.797 0.281 0.139 !       0.91 eA-3
Q175 0.632 0.299 0.982 !       0.91 eA-3
Q176 0.220 0.482 0.075 !       0.90 eA-3
Q177 0.484 0.266 0.749 !       0.90 eA-3
Q178 0.898 0.196 0.277 !       0.89 eA-3
Q179 0.148 0.071-0.003 !       0.88 eA-3
Q180 1.002 0.280 0.703 !       0.88 eA-3
Q181 0.062 0.268 0.247 !       0.88 eA-3
Q182 0.687 0.013-0.001 !       0.88 eA-3
Q183 0.818 0.460 0.404 !       0.88 eA-3
Q184 0.039 0.243 0.267 !       0.87 eA-3
Q185 0.225 0.469 0.472 !       0.87 eA-3
Q186 1.000 0.180 0.253 !       0.87 eA-3
Q187 0.143 0.233 0.503 !       0.87 eA-3
Q188 0.826 0.142 0.126 !       0.87 eA-3
Q189 0.359 0.212 0.715 !       0.86 eA-3
Q190 0.859 0.712 0.715 !       0.86 eA-3
Q191 0.124 0.236 0.217 !       0.86 eA-3
Q192 0.915 0.315 0.255 !       0.86 eA-3
Q193 0.182 0.278 0.579 !       0.86 eA-3
Q194 0.782 0.476 0.940 !       0.85 eA-3
Q195 0.290 0.348 0.637 !       0.85 eA-3
Q196 0.790 0.848 0.637 !       0.85 eA-3
Q197 0.647 0.275 0.563 !       0.85 eA-3
Q198 0.844 0.166 0.985 !       0.85 eA-3
Q199 0.297 0.180 0.745 !       0.85 eA-3
;
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 0.250 0.750 0.000 164 91 ' '
2 0.750 0.250 0.000 164 91 ' '
3 0.250 0.250 0.500 164 91 ' '
4 0.750 0.750 0.500 164 91 ' '

_platon_squeeze_void_probe_radius 1.20

_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_cwcu02
_database_code_depnum_ccdc_archive 'CCDC 2013080'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2022-12-04 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu4 N8 O12, 2(C2 H5 O)'
_chemical_formula_sum            'C64 H58 Cu4 N8 O14'
_chemical_formula_weight         1417.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.8301(13)
_cell_length_b                   11.1779(6)
_cell_length_c                   25.5838(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.139(3)
_cell_angle_gamma                90
_cell_volume                     6319.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3915
_cell_measurement_theta_min      3.1005
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54894
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4986
_reflns_number_total             5543
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.615
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.036
_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)+(0.0595P)²+55.8906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C18(H18), C19(H19), C20(H20), C23(H23), C28(H28), C29(H29),
  C30(H30)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.18429(2) 0.07444(4) 0.07197(2) 0.01415(14) Uani 1 1 d . . . . .
Cu2 Cu -0.20172(2) 0.26324(4) -0.03241(2) 0.01396(14) Uani 1 1 d . . . . .
O1 O -0.22180(12) 0.3033(2) -0.11303(11) 0.0197(5) Uani 1 1 d . . . . .
O2 O -0.10030(11) 0.0410(2) 0.09291(11) 0.0196(5) Uani 1 1 d . . . . .
O3 O -0.11954(11) 0.1569(2) -0.02485(11) 0.0198(5) Uani 1 1 d . . . . .
O4 O -0.15067(12) 0.1736(2) 0.15891(11) 0.0218(6) Uani 1 1 d . . . . .
O5 O -0.22921(11) 0.0925(2) -0.04775(11) 0.0155(5) Uani 1 1 d . . . . .
O6 O -0.18353(11) 0.2446(2) 0.05036(11) 0.0162(5) Uani 1 1 d . . . . .
N1 N -0.18410(15) 0.4316(3) -0.02199(13) 0.0189(6) Uani 1 1 d . . . . .
N2 N -0.19182(17) 0.4911(3) -0.07298(14) 0.0260(7) Uani 1 1 d . . . . .
N3 N -0.18561(13) -0.0955(3) 0.08200(13) 0.0160(6) Uani 1 1 d . . . . .
N4 N -0.13046(14) -0.1530(3) 0.09757(14) 0.0209(7) Uani 1 1 d . . . . .
C1 C -0.21980(19) 0.4622(4) -0.17450(18) 0.0263(9) Uani 1 1 d . . . . .
C2 C -0.2488(2) 0.3948(5) -0.22457(19) 0.0364(11) Uani 1 1 d . . . . .
H2 H -0.263192 0.317140 -0.222418 0.044 Uiso 1 1 calc R . . . .
C3 C -0.1955(3) 0.5735(4) -0.1785(2) 0.0435(12) Uani 1 1 d . . . . .
H3 H -0.173345 0.619380 -0.143978 0.052 Uiso 1 1 calc R . . . .
C4 C -0.2570(2) 0.4398(6) -0.2786(2) 0.0475(14) Uani 1 1 d . . . . .
H4 H -0.278098 0.393159 -0.313035 0.057 Uiso 1 1 calc R . . . .
C5 C -0.2035(3) 0.6167(5) -0.2324(2) 0.0535(14) Uani 1 1 d . . . . .
H5 H -0.187294 0.692227 -0.234857 0.064 Uiso 1 1 calc R . . . .
C6 C -0.2356(3) 0.5490(5) -0.2827(2) 0.0482(13) Uani 1 1 d . . . . .
H6 H -0.242370 0.579097 -0.319907 0.058 Uiso 1 1 calc R . . . .
C8 C -0.02726(16) -0.1152(3) 0.11882(15) 0.0195(8) Uani 1 1 d . . . . .
C9 C 0.02001(18) -0.0331(4) 0.13771(17) 0.0255(8) Uani 1 1 d . . . . .
H9 H 0.012401 0.049227 0.140870 0.031 Uiso 1 1 calc R . . . .
C10 C 0.08998(19) -0.1912(4) 0.14760(18) 0.0319(10) Uani 1 1 d . . . . .
H10 H 0.129783 -0.216830 0.156787 0.038 Uiso 1 1 calc R . . . .
C11 C 0.07828(19) -0.0713(4) 0.15196(18) 0.0303(10) Uani 1 1 d . . . . .
H11 H 0.110381 -0.014839 0.164781 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0433(2) -0.2728(4) 0.12984(19) 0.0312(10) Uani 1 1 d . . . . .
H12 H 0.051453 -0.355241 0.127732 0.037 Uiso 1 1 calc R . . . .
C13 C -0.01510(19) -0.2364(4) 0.11504(19) 0.0279(9) Uani 1 1 d . . . . .
H13 H -0.046929 -0.293406 0.102333 0.033 Uiso 1 1 calc R . . . .
C14 C -0.08967(17) -0.0721(3) 0.10193(15) 0.0187(8) Uani 1 1 d . . . . .
C15 C -0.23085(17) -0.1604(3) 0.07632(15) 0.0174(7) Uani 1 1 d . . . . .
H15 H -0.224544 -0.244227 0.082024 0.021 Uiso 1 1 calc R . . . .
C16 C -0.29050(16) -0.1150(3) 0.06192(15) 0.0152(7) Uani 1 1 d . . . . .
C17 C -0.19247(16) 0.0061(3) -0.05006(14) 0.0141(7) Uani 1 1 d . . . . .
C18 C -0.40781(17) -0.0461(3) 0.03745(17) 0.0214(8) Uani 1 1 d . . . . .
H18 H -0.447605 -0.022367 0.029292 0.026 Uiso 1 1 calc R . . . .
C19 C -0.39064(17) -0.1657(3) 0.04956(17) 0.0232(8) Uani 1 1 d . . . . .
H19 H -0.418588 -0.223425 0.049878 0.028 Uiso 1 1 calc R . . . .
C20 C -0.33290(17) -0.1999(3) 0.06108(16) 0.0195(8) Uani 1 1 d . . . . .
H20 H -0.321549 -0.281648 0.068555 0.023 Uiso 1 1 calc R . . . .
C21 C -0.13280(16) 0.0376(3) -0.03728(15) 0.0169(7) Uani 1 1 d . . . . .
C22 C -0.05712(17) 0.1896(4) 0.00702(18) 0.0251(8) Uani 1 1 d . . . . .
H22A H -0.053983 0.273611 0.018971 0.038 Uiso 1 1 calc GR . . . .
H22B H -0.037221 0.178510 -0.018069 0.038 Uiso 1 1 calc GR . . . .
H22C H -0.037391 0.138934 0.041971 0.038 Uiso 1 1 calc GR . . . .
C23 C -0.16529(17) 0.4949(3) 0.02520(16) 0.0209(8) Uani 1 1 d . . . . .
H23 H -0.159998 0.578288 0.022014 0.025 Uiso 1 1 calc R . . . .
C24 C -0.15165(17) 0.4483(3) 0.08258(16) 0.0190(8) Uani 1 1 d . . . . .
C25 C -0.14099(17) 0.2922(3) 0.15208(16) 0.0192(7) Uani 1 1 d . . . . .
C26 C -0.1171(2) 0.1213(4) 0.21559(19) 0.0402(12) Uani 1 1 d . . . . .
H26A H -0.122321 0.034222 0.212665 0.060 Uiso 1 1 calc GR . . . .
H26B H -0.131746 0.152946 0.242491 0.060 Uiso 1 1 calc GR . . . .
H26C H -0.074091 0.140731 0.230536 0.060 Uiso 1 1 calc GR . . . .
C27 C -0.15870(15) 0.3275(3) 0.09332(15) 0.0160(7) Uani 1 1 d . . . . .
C28 C -0.12852(18) 0.5302(3) 0.12967(17) 0.0244(8) Uani 1 1 d . . . . .
H28 H -0.124371 0.612034 0.122211 0.029 Uiso 1 1 calc R . . . .
C29 C -0.11772(19) 0.3731(4) 0.19748(17) 0.0275(9) Uani 1 1 d . . . . .
H29 H -0.105586 0.347099 0.236621 0.033 Uiso 1 1 calc R . . . .
C30 C -0.1119(2) 0.4932(4) 0.18628(18) 0.0305(10) Uani 1 1 d . . . . .
H30 H -0.096422 0.549316 0.217611 0.037 Uiso 1 1 calc R . . . .
C35 C -0.21117(17) 0.4143(3) -0.11700(17) 0.0208(8) Uani 1 1 d . . . . .
O7 O 0.0968(4) 0.2933(8) 0.2743(4) 0.138(3) Uani 1 1 d . . . . .
C41 C 0.0381(3) 0.3071(8) 0.2305(4) 0.088(3) Uani 1 1 d . . . . .
H41A H 0.017692 0.368594 0.243008 0.105 Uiso 1 1 calc R . . . .
H41B H 0.016142 0.230781 0.225779 0.105 Uiso 1 1 calc R . . . .
C42 C 0.0330(4) 0.3461(11) 0.1665(6) 0.212(9) Uani 1 1 d . . . . .
H42A H -0.009692 0.348926 0.137341 0.319 Uiso 1 1 calc GR . . . .
H42B H 0.054387 0.287486 0.154341 0.319 Uiso 1 1 calc GR . . . .
H42C H 0.051260 0.425242 0.169781 0.319 Uiso 1 1 calc GR . . . .


_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 1.938(3) . ?
Cu1 O4 2.275(3) . ?
Cu1 O5 1.956(2) 2_455 ?
Cu1 O6 1.984(2) . ?
Cu1 N3 1.920(3) . ?
Cu2 O1 1.940(3) . ?
Cu2 O3 2.292(2) . ?
Cu2 O5 2.004(2) . ?
Cu2 O6 1.964(2) . ?
Cu2 N1 1.923(3) . ?
O1 C35 1.283(5) . ?
O2 C14 1.290(5) . ?
O3 C21 1.376(4) . ?
O3 C22 1.431(4) . ?
O4 C25 1.373(5) . ?
O4 C26 1.427(5) . ?
O5 C17 1.348(4) . ?
O6 C27 1.352(4) . ?
N1 N2 1.397(4) . ?
N1 C23 1.289(5) . ?
N2 C35 1.320(5) . ?
N3 N4 1.396(4) . ?
N3 C15 1.289(5) . ?
N4 C14 1.324(5) . ?
C1 C2 1.373(6) . ?
C1 C3 1.407(6) . ?
C1 C35 1.486(5) . ?
C2 H2 0.9500 . ?
C2 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.391(6) . ?
C8 C13 1.401(6) . ?
C8 C14 1.487(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C10 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.445(5) . ?
C16 C17 1.410(5) 2_455 ?
C16 C20 1.410(5) . ?
C17 C21 1.409(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C18 C21 1.378(5) 2_455 ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.445(5) . ?
C24 C27 1.405(5) . ?
C24 C28 1.410(5) . ?
C25 C27 1.416(5) . ?
C25 C29 1.374(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
O7 C41 1.384(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.641(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 O4 87.43(10) . . ?
O2 Cu1 O5 174.45(10) . 2_455 ?
O2 Cu1 O6 96.68(10) . . ?
O5 Cu1 O4 96.87(10) 2_455 . ?
O5 Cu1 O6 87.78(10) 2_455 . ?
O6 Cu1 O4 76.09(9) . . ?
N3 Cu1 O2 81.60(11) . . ?
N3 Cu1 O4 111.86(11) . . ?
N3 Cu1 O5 93.52(11) . 2_455 ?
N3 Cu1 O6 171.68(11) . . ?
O1 Cu2 O3 89.80(10) . . ?
O1 Cu2 O5 96.44(10) . . ?
O1 Cu2 O6 172.54(10) . . ?
O5 Cu2 O3 74.54(9) . . ?
O6 Cu2 O3 95.51(10) . . ?
O6 Cu2 O5 90.04(10) . . ?
N1 Cu2 O1 81.57(12) . . ?
N1 Cu2 O3 110.99(12) . . ?
N1 Cu2 O5 174.03(12) . . ?
N1 Cu2 O6 91.62(11) . . ?
C35 O1 Cu2 110.2(2) . . ?
C14 O2 Cu1 110.2(2) . . ?
C21 O3 Cu2 111.9(2) . . ?
C21 O3 C22 117.5(3) . . ?
C22 O3 Cu2 127.4(2) . . ?
C25 O4 Cu1 110.7(2) . . ?
C25 O4 C26 118.0(3) . . ?
C26 O4 Cu1 125.3(3) . . ?
Cu1 O5 Cu2 112.78(11) 2_455 . ?
C17 O5 Cu1 125.4(2) . 2_455 ?
C17 O5 Cu2 120.9(2) . . ?
Cu2 O6 Cu1 112.04(12) . . ?
C27 O6 Cu1 119.3(2) . . ?
C27 O6 Cu2 126.8(2) . . ?
N2 N1 Cu2 114.2(2) . . ?
C23 N1 Cu2 129.0(3) . . ?
C23 N1 N2 116.8(3) . . ?
C35 N2 N1 109.2(3) . . ?
N4 N3 Cu1 114.8(2) . . ?
C15 N3 Cu1 127.5(3) . . ?
C15 N3 N4 117.7(3) . . ?
C14 N4 N3 108.8(3) . . ?
C2 C1 C3 118.5(4) . . ?
C2 C1 C35 120.3(4) . . ?
C3 C1 C35 121.2(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C4 120.3(5) . . ?
C4 C2 H2 119.9 . . ?
C1 C3 H3 119.7 . . ?
C5 C3 C1 120.6(5) . . ?
C5 C3 H3 119.7 . . ?
C2 C4 H4 119.4 . . ?
C6 C4 C2 121.1(5) . . ?
C6 C4 H4 119.4 . . ?
C3 C5 H5 120.2 . . ?
C3 C5 C6 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C6 C5 119.9(4) . . ?
C4 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C14 119.3(3) . . ?
C13 C8 C14 121.5(3) . . ?
C8 C9 H9 120.0 . . ?
C11 C9 C8 120.1(4) . . ?
C11 C9 H9 120.0 . . ?
C11 C10 H10 120.3 . . ?
C12 C10 H10 120.3 . . ?
C12 C10 C11 119.4(4) . . ?
C9 C11 H11 119.7 . . ?
C10 C11 C9 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C12 H12 119.5 . . ?
C10 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
O2 C14 N4 124.6(3) . . ?
O2 C14 C8 118.1(3) . . ?
N4 C14 C8 117.3(3) . . ?
N3 C15 H15 117.6 . . ?
N3 C15 C16 124.8(3) . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 124.3(3) 2_455 . ?
C17 C16 C20 119.6(3) 2_455 . ?
C20 C16 C15 116.0(3) . . ?
O5 C17 C16 123.7(3) . 2_455 ?
O5 C17 C21 118.2(3) . . ?
C21 C17 C16 118.1(3) . 2_455 ?
C19 C18 H18 119.9 . . ?
C21 C18 H18 119.9 2_455 . ?
C21 C18 C19 120.2(3) 2_455 . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C16 C20 H20 119.6 . . ?
C19 C20 C16 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
O3 C21 C17 114.3(3) . . ?
O3 C21 C18 124.1(3) . 2_455 ?
C18 C21 C17 121.5(3) 2_455 . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23 117.6 . . ?
N1 C23 C24 124.8(3) . . ?
C24 C23 H23 117.6 . . ?
C27 C24 C23 123.6(3) . . ?
C27 C24 C28 119.7(3) . . ?
C28 C24 C23 116.7(3) . . ?
O4 C25 C27 114.6(3) . . ?
O4 C25 C29 123.9(3) . . ?
C29 C25 C27 121.4(3) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 C24 123.4(3) . . ?
O6 C27 C25 118.5(3) . . ?
C24 C27 C25 118.0(3) . . ?
C24 C28 H28 119.5 . . ?
C30 C28 C24 121.0(4) . . ?
C30 C28 H28 119.5 . . ?
C25 C29 H29 119.9 . . ?
C25 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C30 C29 119.7(4) . . ?
C28 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O1 C35 N2 124.7(3) . . ?
O1 C35 C1 119.0(3) . . ?
N2 C35 C1 116.3(3) . . ?
O7 C41 H41A 108.7 . . ?
O7 C41 H41B 108.7 . . ?
O7 C41 C42 114.3(7) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
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 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.843
1 1 0 2.042
-2 1 1 2.452
0 1 1 2.030
-2 0 2 1.895
0 0 2 1.789
2 0 2 3.100
-1 1 2 2.422
1 1 2 2.980

_platon_squeeze_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 0.000 0.500 90 31 ' '
2 0.500 0.000 0.500 90 31 ' '
3 0.000 0.500 1.000 90 31 ' '
4 0.500 0.500 0.000 90 31 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
