# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2233546'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H12 Cu N2 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C19 H18 Cu N4 O4'
_chemical_formula_weight         429.91
_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 0.0033 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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.806(2)
_cell_length_b                   9.110(3)
_cell_length_c                   23.923(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.827(6)
_cell_angle_gamma                90
_cell_volume                     1905.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0624 before and 0.0412 after correction. The Ratio of minimum to maximum transmission is 0.8495. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13783
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4602
_reflns_number_total             5831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.044
_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)+(0.0483P)²+1.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15)
1.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_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 0.68190(3) 0.11483(3) 0.73873(2) 0.01056(7) Uani 1 1 d . . . . .
O1 O 0.69540(17) 0.34928(17) 0.74222(6) 0.0156(3) Uani 1 1 d . . . . .
O2 O 0.61053(18) 0.57477(16) 0.72355(6) 0.0142(3) Uani 1 1 d . . . . .
O3 O 0.47421(16) 0.12309(16) 0.70226(6) 0.0137(3) Uani 1 1 d . . . . .
O4 O 0.23693(19) 0.20374(19) 0.70255(8) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.6001(2) 0.09067(19) 0.81445(7) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.7595(2) 0.08558(19) 0.66236(7) 0.0122(3) Uani 1 1 d . . . . .
C1 C 0.5900(2) 0.4356(2) 0.72544(8) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.4260(2) 0.3876(3) 0.70778(10) 0.0185(4) Uani 1 1 d . . . . .
H2A H 0.3959 0.4296 0.6699 0.022 Uiso 1 1 calc R . . . .
H2B H 0.3624 0.4372 0.7336 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3757(2) 0.2260(2) 0.70484(8) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.6602(3) 0.1652(3) 0.86019(9) 0.0184(4) Uani 1 1 d . . . . .
H4 H 0.7337 0.2396 0.8561 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6183(3) 0.1369(3) 0.91348(9) 0.0222(5) Uani 1 1 d . . . . .
H5 H 0.6622 0.1921 0.9450 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5115(3) 0.0269(3) 0.92032(9) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.4474(3) -0.0461(3) 0.87227(9) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.3720 -0.1196 0.8749 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4937(3) -0.0113(2) 0.82060(9) 0.0167(4) Uani 1 1 d . . . . .
H8 H 0.4482 -0.0619 0.7881 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4668(3) -0.0210(3) 0.97511(9) 0.0220(5) Uani 1 1 d . . . . .
H9 H 0.3834 -0.0875 0.9744 0.026 Uiso 1 1 calc R . . . .
C10 C 0.9069(2) 0.1097(2) 0.65575(9) 0.0147(4) Uani 1 1 d . . . . .
H10 H 0.9731 0.1460 0.6870 0.018 Uiso 1 1 calc R . . . .
C11 C 0.9671(2) 0.0845(2) 0.60568(9) 0.0166(4) Uani 1 1 d . . . . .
H11 H 1.0721 0.1033 0.6030 0.020 Uiso 1 1 calc R . . . .
C12 C 0.8721(2) 0.0310(2) 0.55917(9) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.7190(2) 0.0067(3) 0.56618(9) 0.0169(4) Uani 1 1 d . . . . .
H13 H 0.6499 -0.0286 0.5356 0.020 Uiso 1 1 calc R . . . .
C14 C 0.6678(2) 0.0342(2) 0.61770(9) 0.0154(4) Uani 1 1 d . . . . .
H14 H 0.5634 0.0159 0.6217 0.018 Uiso 1 1 calc R . . . .
C15 C 0.9274(2) -0.0023(3) 0.50479(9) 0.0179(4) Uani 1 1 d . . . . .
H15 H 0.8535 -0.0291 0.4743 0.022 Uiso 1 1 calc R . . . .
N3 N 0.1042(4) 0.2273(4) 0.92885(14) 0.0655(10) Uani 1 1 d . . . . .
C16 C 0.1504(4) 0.2599(3) 0.88807(13) 0.0368(7) Uani 1 1 d . . . . .
C17 C 0.2075(4) 0.3012(3) 0.83593(12) 0.0367(7) Uani 1 1 d . . . . .
H17A H 0.1524 0.2461 0.8047 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.3169 0.2788 0.8384 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.1917 0.4066 0.8294 0.055 Uiso 1 1 calc GR . . . .
N4 N 0.3465(3) 0.2442(3) 0.55412(11) 0.0352(5) Uani 1 1 d . . . . .
C18 C 0.4580(3) 0.3077(3) 0.55854(11) 0.0274(5) Uani 1 1 d . . . . .
C19 C 0.6009(3) 0.3907(3) 0.56510(13) 0.0358(6) Uani 1 1 d . . . . .
H19A H 0.6606 0.3661 0.5343 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.6598 0.3656 0.6012 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.5782 0.4960 0.5642 0.054 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 O1 2.1403(17) . ?
Cu1 O2 1.9740(16) 2_646 ?
Cu1 O3 1.9319(15) . ?
Cu1 N1 2.0396(17) . ?
Cu1 N2 2.0425(17) . ?
O1 C1 1.246(3) . ?
O2 Cu1 1.9739(16) 2_656 ?
O2 C1 1.282(3) . ?
O3 C3 1.284(3) . ?
O4 C3 1.234(3) . ?
N1 C4 1.342(3) . ?
N1 C8 1.340(3) . ?
N2 C10 1.345(3) . ?
N2 C14 1.344(3) . ?
C1 C2 1.520(3) . ?
C2 C3 1.536(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.397(3) . ?
C6 C7 1.388(3) . ?
C6 C9 1.479(3) . ?
C7 C8 1.384(3) . ?
C9 C9 1.320(5) 3_657 ?
C10 C11 1.386(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.396(3) . ?
C12 C15 1.474(3) . ?
C13 C14 1.384(3) . ?
C15 C15 1.325(4) 3_756 ?
N3 C16 1.140(4) . ?
C16 C17 1.449(4) . ?
N4 C18 1.134(4) . ?
C18 C19 1.460(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 97.04(6) 2_646 . ?
O2 Cu1 N1 88.83(7) 2_646 . ?
O2 Cu1 N2 89.71(7) 2_646 . ?
O3 Cu1 O1 91.37(6) . . ?
O3 Cu1 O2 171.54(6) . 2_646 ?
O3 Cu1 N1 89.42(7) . . ?
O3 Cu1 N2 90.02(7) . . ?
N1 Cu1 O1 95.56(6) . . ?
N1 Cu1 N2 166.27(7) . . ?
N2 Cu1 O1 98.17(6) . . ?
C1 O1 Cu1 125.55(15) . . ?
C1 O2 Cu1 107.08(13) . 2_656 ?
C3 O3 Cu1 127.98(14) . . ?
C4 N1 Cu1 121.51(15) . . ?
C8 N1 Cu1 119.85(14) . . ?
C8 N1 C4 118.34(18) . . ?
C10 N2 Cu1 120.93(14) . . ?
C14 N2 Cu1 121.57(14) . . ?
C14 N2 C10 117.41(17) . . ?
O1 C1 O2 122.2(2) . . ?
O1 C1 C2 123.7(2) . . ?
O2 C1 C2 114.09(18) . . ?
C1 C2 C3 123.18(18) . . ?
O3 C3 C2 120.66(18) . . ?
O4 C3 O3 123.3(2) . . ?
O4 C3 C2 115.97(19) . . ?
N1 C4 C5 122.1(2) . . ?
C4 C5 C6 119.7(2) . . ?
C5 C6 C9 124.7(2) . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 C9 117.9(2) . . ?
C8 C7 C6 119.7(2) . . ?
N1 C8 C7 122.8(2) . . ?
C9 C9 C6 125.3(3) 3_657 . ?
N2 C10 C11 123.25(19) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C15 123.0(2) . . ?
C13 C12 C11 117.03(19) . . ?
C13 C12 C15 119.93(19) . . ?
C14 C13 C12 120.0(2) . . ?
N2 C14 C13 122.85(19) . . ?
C15 C15 C12 124.9(3) 3_756 . ?
N3 C16 C17 179.4(4) . . ?
N4 C18 C19 179.1(3) . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2233549'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cu N2 O8, 0.5(H2 O)'
_chemical_formula_sum            'C22 H25 Cu N2 O8.50'
_chemical_formula_weight         516.98
_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           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                   9.193(2)
_cell_length_b                   12.176(5)
_cell_length_c                   20.620(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.301(18)
_cell_angle_gamma                90
_cell_volume                     2283.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    789
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.471
_cell_measurement_theta_min      2.942
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27039
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4503
_reflns_number_total             6976
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.206
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.010
_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)+(0.0200P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
2. Rigid body (RIGU) restrains
 C10, C7, C9, C8, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7)
;
_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 0.75446(7) 0.72091(5) 0.26116(3) 0.01484(15) Uani 1 1 d . . . . .
O1 O 0.8911(4) 0.6278(3) 0.31746(16) 0.0165(7) Uani 1 1 d . . . . .
N1 N 0.6929(5) 0.7963(4) 0.33882(19) 0.0172(8) Uani 1 1 d . . . . .
C1 C 1.0080(5) 0.6858(4) 0.3312(2) 0.0173(9) Uani 1 1 d . . . . .
O2 O 1.0207(4) 0.7805(3) 0.31189(19) 0.0253(8) Uani 1 1 d . . . . .
N2 N 0.8246(4) 0.6600(3) 0.18104(19) 0.0144(8) Uani 1 1 d . . . . .
C2 C 1.1369(6) 0.6235(5) 0.3715(3) 0.0203(10) Uani 1 1 d . . . . .
O3 O 1.0132(5) 0.6330(3) 0.46387(19) 0.0287(9) Uani 1 1 d . . . . .
H3 H 0.981326 0.596895 0.493572 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0781(6) 0.5657(4) 0.4266(2) 0.0197(10) Uani 1 1 d . . . . .
O4 O 1.0904(5) 0.4673(4) 0.4375(2) 0.0339(10) Uani 1 1 d . . . . .
C4 C 1.2591(6) 0.7031(5) 0.4000(3) 0.0324(13) Uani 1 1 d . . . . .
H4A H 1.298794 0.740157 0.364217 0.049 Uiso 1 1 calc R U . . .
H4B H 1.337828 0.662036 0.426720 0.049 Uiso 1 1 calc R U . . .
H4C H 1.218826 0.757805 0.427409 0.049 Uiso 1 1 calc R U . . .
O5 O 0.6027(4) 0.8021(3) 0.20546(17) 0.0187(7) Uani 1 1 d . . . . .
C5 C 1.1958(6) 0.5407(5) 0.3252(3) 0.0261(12) Uani 1 1 d . . . . .
H5A H 1.118047 0.488400 0.308940 0.039 Uiso 1 1 calc R U . . .
H5B H 1.279703 0.501046 0.349045 0.039 Uiso 1 1 calc R U . . .
H5C H 1.227194 0.580090 0.288147 0.039 Uiso 1 1 calc R U . . .
O6 O 0.4531(5) 0.6660(3) 0.2247(2) 0.0321(10) Uani 1 1 d . . . . .
C6 C 0.4777(6) 0.7571(4) 0.2018(2) 0.0190(10) Uani 1 1 d . . . . .
O7 O 0.4010(6) 0.9840(5) 0.2321(3) 0.0502(13) Uani 1 1 d . . . . .
H7 H 0.438857 1.046977 0.234782 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3498(6) 0.8248(5) 0.1652(3) 0.0215(10) Uani 1 1 d . . . . .
O8 O 0.4276(7) 0.9986(5) 0.1230(3) 0.0647(17) Uani 1 1 d . U . . .
C8 C 0.3968(8) 0.9465(6) 0.1717(4) 0.0405(15) Uani 1 1 d . . . . .
C9 C 0.2082(8) 0.8105(8) 0.1940(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.166493 0.737945 0.182122 0.092 Uiso 1 1 calc R U . . .
H9B H 0.137974 0.867496 0.176621 0.092 Uiso 1 1 calc R U . . .
H9C H 0.228778 0.816793 0.241815 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3333(11) 0.7937(8) 0.0928(4) 0.064(2) Uani 1 1 d . U . . .
H10A H 0.427679 0.803586 0.076661 0.095 Uiso 1 1 calc R U . . .
H10B H 0.259011 0.840825 0.067718 0.095 Uiso 1 1 calc R U . . .
H10C H 0.302671 0.716752 0.087413 0.095 Uiso 1 1 calc R U . . .
C11 C 0.6600(6) 0.9046(4) 0.3368(3) 0.0219(11) Uani 1 1 d . . . . .
H11 H 0.674873 0.945727 0.299105 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6057(7) 0.9577(5) 0.3873(3) 0.0258(12) Uani 1 1 d . . . . .
H12 H 0.583641 1.033883 0.383990 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5833(6) 0.9001(5) 0.4427(2) 0.0206(10) Uani 1 1 d . . . . .
C14 C 0.6185(6) 0.7883(5) 0.4445(2) 0.0210(10) Uani 1 1 d . . . . .
H14 H 0.604266 0.745293 0.481520 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6739(6) 0.7408(4) 0.3927(3) 0.0216(11) Uani 1 1 d . . . . .
H15 H 0.699723 0.665173 0.395419 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5237(6) 0.9487(5) 0.4982(3) 0.0239(11) Uani 1 1 d . . . . .
H16 H 0.518485 0.902711 0.535007 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8721(6) 0.5562(4) 0.1769(2) 0.0184(10) Uani 1 1 d . . . . .
H17 H 0.870656 0.508759 0.213351 0.022 Uiso 1 1 calc R U . . .
C18 C 0.9230(6) 0.5158(4) 0.1217(3) 0.0222(11) Uani 1 1 d . . . . .
H18 H 0.954553 0.441615 0.120465 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9278(6) 0.5844(4) 0.0678(2) 0.0197(10) Uani 1 1 d . . . . .
C20 C 0.8810(6) 0.6926(4) 0.0737(2) 0.0201(10) Uani 1 1 d . . . . .
H20 H 0.884289 0.743044 0.038818 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8301(6) 0.7263(4) 0.1300(2) 0.0185(9) Uani 1 1 d . . . . .
H21 H 0.797404 0.800012 0.132658 0.022 Uiso 1 1 calc R U . . .
C22 C 0.9793(6) 0.5499(4) 0.0066(3) 0.0222(11) Uani 1 1 d . . . . .
H22 H 0.982871 0.604414 -0.026108 0.027 Uiso 1 1 calc R U . . .
O1W O 0.5794(12) 0.9472(9) 0.0213(5) 0.051(3) Uani 0.5 1 d . . P A -1
H1WA H 0.671702 0.952954 0.032743 0.076 Uiso 0.5 1 d R U P A -1
H1WB H 0.529802 0.962454 0.051853 0.076 Uiso 0.5 1 d R U P A -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
Cu1 O1 1.947(3) . ?
Cu1 N1 1.997(4) . ?
Cu1 N2 2.001(4) . ?
Cu1 O5 1.944(4) . ?
O1 C1 1.283(6) . ?
N1 C11 1.353(7) . ?
N1 C15 1.333(7) . ?
C1 O2 1.231(6) . ?
C1 C2 1.544(7) . ?
N2 C17 1.343(6) . ?
N2 C21 1.333(6) . ?
C2 C3 1.502(7) . ?
C2 C4 1.535(8) . ?
C2 C5 1.539(8) . ?
O3 H3 0.8400 . ?
O3 C3 1.323(6) . ?
C3 O4 1.221(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C6 1.266(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.239(6) . ?
C6 C7 1.541(7) . ?
O7 H7 0.8400 . ?
O7 C8 1.321(9) . ?
C7 C8 1.544(9) . ?
C7 C9 1.516(9) . ?
C7 C10 1.528(10) . ?
O8 C8 1.255(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(8) . ?
C13 C14 1.398(8) . ?
C13 C16 1.464(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C16 1.329(11) 3_676 ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(7) . ?
C19 C20 1.397(7) . ?
C19 C22 1.471(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(7) . ?
C21 H21 0.9500 . ?
C22 C22 1.315(10) 3_765 ?
C22 H22 0.9500 . ?
O1W H1WA 0.8500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O1W H1WB 0.8501 . ?

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 91.29(16) . . ?
O1 Cu1 N2 91.10(16) . . ?
N1 Cu1 N2 174.20(18) . . ?
O5 Cu1 O1 174.03(15) . . ?
O5 Cu1 N1 88.74(16) . . ?
O5 Cu1 N2 89.43(16) . . ?
C1 O1 Cu1 105.0(3) . . ?
C11 N1 Cu1 120.7(3) . . ?
C15 N1 Cu1 121.4(4) . . ?
C15 N1 C11 117.7(4) . . ?
O1 C1 C2 113.7(4) . . ?
O2 C1 O1 124.0(5) . . ?
O2 C1 C2 122.2(5) . . ?
C17 N2 Cu1 123.2(3) . . ?
C21 N2 Cu1 118.7(3) . . ?
C21 N2 C17 118.0(4) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 C4 109.2(4) . . ?
C3 C2 C5 111.1(5) . . ?
C4 C2 C1 111.0(5) . . ?
C4 C2 C5 110.3(5) . . ?
C5 C2 C1 107.4(4) . . ?
C3 O3 H3 109.5 . . ?
O3 C3 C2 113.0(5) . . ?
O4 C3 C2 124.4(5) . . ?
O4 C3 O3 122.6(5) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 O5 Cu1 112.5(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 C7 114.8(4) . . ?
O6 C6 O5 125.4(5) . . ?
O6 C6 C7 119.8(5) . . ?
C8 O7 H7 109.5 . . ?
C6 C7 C8 106.7(5) . . ?
C9 C7 C6 112.6(5) . . ?
C9 C7 C8 108.8(6) . . ?
C9 C7 C10 112.6(6) . . ?
C10 C7 C6 107.9(5) . . ?
C10 C7 C8 108.1(6) . . ?
O7 C8 C7 112.6(6) . . ?
O8 C8 O7 126.9(7) . . ?
O8 C8 C7 120.5(7) . . ?
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 . . ?
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 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.5(5) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 C16 124.0(5) . . ?
C14 C13 C16 118.9(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
N1 C15 C14 122.8(5) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C13 C16 H16 117.0 . . ?
C16 C16 C13 125.9(7) 3_676 . ?
C16 C16 H16 117.0 3_676 . ?
N2 C17 H17 118.7 . . ?
N2 C17 C18 122.6(5) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C22 124.3(5) . . ?
C20 C19 C18 116.6(5) . . ?
C20 C19 C22 119.1(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C20 122.8(5) . . ?
N2 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C19 C22 H22 117.3 . . ?
C22 C22 C19 125.5(6) 3_765 . ?
C22 C22 H22 117.3 3_765 . ?
H1WA O1W H1WA 0.0 . . ?
H1WA O1W H1WB 113.4 . . ?
H1WA O1W H1WB 113.4 . . ?
H1WA O1W H1WB 113.4 . . ?
H1WB O1W H1WA 113.4 . . ?
H1WB O1W H1WB 0.0 . . ?

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
Cu1 O1 C1 O2 1.3(6) . . . . ?
Cu1 O1 C1 C2 -175.4(3) . . . . ?
Cu1 N1 C11 C12 174.6(4) . . . . ?
Cu1 N1 C15 C14 -173.8(4) . . . . ?
Cu1 N2 C17 C18 -178.7(4) . . . . ?
Cu1 N2 C21 C20 178.0(4) . . . . ?
Cu1 O5 C6 O6 -7.1(7) . . . . ?
Cu1 O5 C6 C7 172.9(3) . . . . ?
O1 C1 C2 C3 -47.0(6) . . . . ?
O1 C1 C2 C4 -166.6(4) . . . . ?
O1 C1 C2 C5 72.8(5) . . . . ?
N1 C11 C12 C13 0.1(9) . . . . ?
C1 C2 C3 O3 -56.3(6) . . . . ?
C1 C2 C3 O4 125.1(6) . . . . ?
O2 C1 C2 C3 136.3(5) . . . . ?
O2 C1 C2 C4 16.7(7) . . . . ?
O2 C1 C2 C5 -104.0(6) . . . . ?
N2 C17 C18 C19 0.7(8) . . . . ?
C4 C2 C3 O3 64.4(6) . . . . ?
C4 C2 C3 O4 -114.2(6) . . . . ?
O5 C6 C7 C8 -26.0(6) . . . . ?
O5 C6 C7 C9 -145.2(6) . . . . ?
O5 C6 C7 C10 89.9(6) . . . . ?
C5 C2 C3 O3 -173.7(4) . . . . ?
C5 C2 C3 O4 7.7(7) . . . . ?
O6 C6 C7 C8 154.0(5) . . . . ?
O6 C6 C7 C9 34.8(8) . . . . ?
O6 C6 C7 C10 -90.1(7) . . . . ?
C6 C7 C8 O7 -70.0(7) . . . . ?
C6 C7 C8 O8 109.3(7) . . . . ?
C9 C7 C8 O7 51.7(8) . . . . ?
C9 C7 C8 O8 -129.0(7) . . . . ?
C10 C7 C8 O7 174.3(6) . . . . ?
C10 C7 C8 O8 -6.5(9) . . . . ?
C11 N1 C15 C14 2.1(8) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C11 C12 C13 C16 -178.9(5) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C12 C13 C16 C16 3.8(11) . . . 3_676 ?
C13 C14 C15 N1 -1.7(8) . . . . ?
C14 C13 C16 C16 -175.3(7) . . . 3_676 ?
C15 N1 C11 C12 -1.3(8) . . . . ?
C16 C13 C14 C15 179.6(5) . . . . ?
C17 N2 C21 C20 0.5(8) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C17 C18 C19 C22 -179.8(5) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C18 C19 C22 C22 3.3(11) . . . 3_765 ?
C19 C20 C21 N2 1.0(8) . . . . ?
C20 C19 C22 C22 -177.2(7) . . . 3_765 ?
C21 N2 C17 C18 -1.3(8) . . . . ?
C22 C19 C20 C21 178.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT097_4                   
;
PROBLEM: 
RESPONSE: see above.
;
_vrf_PLAT971_4                   
;
PROBLEM: 
RESPONSE: see above.
;
_vrf_PLAT975_4                   
;
PROBLEM: 
RESPONSE: High residual density is due to absorption effects which could not be 
completely corrected.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2233547'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H38 Cu4 N6 O16, 6(H2 O)'
_chemical_formula_sum            'C48 H50 Cu4 N6 O22'
_chemical_formula_weight         1317.10
_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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4822(9)
_cell_length_b                   10.2082(7)
_cell_length_c                   19.4797(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.290(2)
_cell_angle_gamma                90
_cell_volume                     2586.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.4362
_exptl_absorpt_correction_T_min  0.3501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8026.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.160
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6656
_reflns_number_total             10607
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B)
1.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu2 Cu 0.49895(2) 0.14599(3) 0.54077(2) 0.00925(7) Uani 1 1 d . . . . .
Cu1 Cu 0.37332(2) 0.43507(3) 0.33237(2) 0.01162(7) Uani 1 1 d . . . . .
O1 O 0.47990(13) 0.42178(16) 0.27883(10) 0.0142(3) Uani 1 1 d . . . . .
O2 O 0.59682(15) 0.51298(19) 0.23248(11) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.44309(13) 0.59582(16) 0.37788(9) 0.0137(3) Uani 1 1 d . . . . .
O4 O 0.48566(12) 0.80113(16) 0.36111(9) 0.0121(3) Uani 1 1 d . . . . .
O5 O 0.28928(13) 0.28968(16) 0.28246(9) 0.0133(3) Uani 1 1 d . . . . .
O6 O 0.25011(14) 0.07960(17) 0.25903(11) 0.0200(4) Uani 1 1 d . . . . .
O7 O 0.45881(13) 0.28865(16) 0.41364(9) 0.0125(3) Uani 1 1 d . . . . .
O8 O 0.47604(12) 0.07953(15) 0.44299(9) 0.0096(3) Uani 1 1 d . . . . .
N1 N 0.26966(16) 0.45919(19) 0.38990(12) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.65135(15) 0.16845(19) 0.55003(11) 0.0112(4) Uani 1 1 d . . . . .
N3 N 1.34261(14) 0.13820(19) 0.53311(11) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.52186(19) 0.5210(2) 0.25882(14) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.47686(19) 0.6554(2) 0.26580(13) 0.0131(5) Uani 1 1 d . . . . .
H2A H 0.5210 0.7231 0.2525 0.016 Uiso 1 1 calc R . . . .
H2B H 0.4079 0.6616 0.2319 0.016 Uiso 1 1 calc R . . . .
C3 C 0.46742(17) 0.6838(2) 0.34012(14) 0.0111(4) Uani 1 1 d . . . . .
C4 C 0.31203(18) 0.1675(2) 0.28371(13) 0.0125(5) Uani 1 1 d . . . . .
C5 C 0.42433(18) 0.1290(2) 0.31892(13) 0.0127(5) Uani 1 1 d . . . . .
H5A H 0.4321 0.0329 0.3160 0.015 Uiso 1 1 calc R . . . .
H5B H 0.4701 0.1710 0.2931 0.015 Uiso 1 1 calc R . . . .
C6 C 0.45541(17) 0.1715(2) 0.39605(13) 0.0106(4) Uani 1 1 d . . . . .
C7 C 0.16802(19) 0.4526(2) 0.35810(15) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.1462 0.4372 0.3083 0.020 Uiso 1 1 calc R . . . .
C8 C 0.0942(2) 0.4674(3) 0.39528(16) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.0232 0.4649 0.3708 0.022 Uiso 1 1 calc R . . . .
C9 C 0.1244(2) 0.4860(2) 0.46876(15) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.2298(2) 0.4923(3) 0.50116(15) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.2538 0.5053 0.5511 0.023 Uiso 1 1 calc R . . . .
C11 C 0.2994(2) 0.4795(2) 0.46051(14) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.3708 0.4852 0.4834 0.020 Uiso 1 1 calc R . . . .
C12 C 0.0510(2) 0.5010(3) 0.51234(16) 0.0217(6) Uani 1 1 d . . . . .
H12 H 0.0786 0.5131 0.5621 0.026 Uiso 1 1 calc R . . . .
C13 C 0.71911(17) 0.1559(2) 0.61417(14) 0.0133(5) Uani 1 1 d . . . . .
H13 H 0.6935 0.1463 0.6549 0.016 Uiso 1 1 calc R . . . .
C14 C 0.82420(18) 0.1563(2) 0.62350(14) 0.0147(5) Uani 1 1 d . . . . .
H14 H 0.8691 0.1492 0.6700 0.018 Uiso 1 1 calc R . . . .
C15 C 0.86458(17) 0.1672(2) 0.56494(14) 0.0115(5) Uani 1 1 d . . . . .
C16 C 0.79402(18) 0.1827(2) 0.49809(14) 0.0138(5) Uani 1 1 d . . . . .
H16 H 0.8176 0.1928 0.4565 0.017 Uiso 1 1 calc R . . . .
C17 C 0.69033(18) 0.1831(2) 0.49349(14) 0.0132(5) Uani 1 1 d . . . . .
H17 H 0.6437 0.1943 0.4479 0.016 Uiso 1 1 calc R . . . .
C18 C 0.97641(18) 0.1585(2) 0.57445(15) 0.0146(5) Uani 1 1 d . . . . .
H18 H 1.0196 0.1530 0.6216 0.018 Uiso 1 1 calc R . . . .
C19 C 1.02059(18) 0.1580(2) 0.52056(15) 0.0152(5) Uani 1 1 d . . . . .
H19 H 0.9765 0.1654 0.4738 0.018 Uiso 1 1 calc R . . . .
C20 C 1.13122(17) 0.1469(2) 0.52732(14) 0.0136(5) Uani 1 1 d . . . . .
C21 C 1.16620(17) 0.1573(2) 0.46603(14) 0.0136(5) Uani 1 1 d . . . . .
H21 H 1.1183 0.1670 0.4208 0.016 Uiso 1 1 calc R . . . .
C22 C 1.27025(17) 0.1534(2) 0.47118(14) 0.0130(5) Uani 1 1 d . . . . .
H22 H 1.2919 0.1618 0.4288 0.016 Uiso 1 1 calc R . . . .
C23 C 1.30846(18) 0.1213(3) 0.59159(15) 0.0164(5) Uani 1 1 d . . . . .
H23 H 1.3577 0.1054 0.6356 0.020 Uiso 1 1 calc R . . . .
C24 C 1.20545(19) 0.1260(3) 0.59100(14) 0.0171(5) Uani 1 1 d . . . . .
H24 H 1.1857 0.1150 0.6340 0.020 Uiso 1 1 calc R . . . .
O9 O 0.82185(19) 0.4809(3) 0.28300(18) 0.0506(7) Uani 1 1 d . . . . .
H9A H 0.7569 0.4894 0.2736 0.076 Uiso 1 1 d G . . . .
H9B H 0.8419 0.5479 0.2645 0.076 Uiso 1 1 d G . . . .
O10 O 0.6428(2) 0.2074(3) 0.2904(2) 0.0708(11) Uani 1 1 d . . . . .
H10A H 0.6209 0.2848 0.2795 0.106 Uiso 1 1 d G . . . .
H10B H 0.7067 0.2168 0.3096 0.106 Uiso 1 1 d G . . . .
O11 O 0.85775(19) 0.2313(2) 0.34328(12) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.8541 0.2989 0.3173 0.047 Uiso 1 1 d G . . . .
H11B H 0.8659 0.1682 0.3168 0.047 Uiso 1 1 d G . . . .


_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
Cu2 O4 1.9438(17) 3_666 ?
Cu2 O8 2.3361(16) 3_656 ?
Cu2 O8 1.9680(17) . ?
Cu2 N2 2.0277(19) . ?
Cu2 N3 2.0749(19) 1_455 ?
Cu1 O1 1.9903(17) . ?
Cu1 O3 1.9809(17) . ?
Cu1 O5 1.9624(17) . ?
Cu1 O7 2.2598(17) . ?
Cu1 N1 2.024(2) . ?
O1 C1 1.271(3) . ?
O2 C1 1.251(3) . ?
O3 C3 1.258(3) . ?
O4 Cu2 1.9438(17) 3_666 ?
O4 C3 1.268(3) . ?
O5 C4 1.283(3) . ?
O6 C4 1.234(3) . ?
O7 C6 1.242(3) . ?
O8 Cu2 2.3361(16) 3_656 ?
O8 C6 1.288(3) . ?
N1 C7 1.348(3) . ?
N1 C11 1.343(3) . ?
N2 C13 1.345(3) . ?
N2 C17 1.348(3) . ?
N3 Cu2 2.0749(19) 1_655 ?
N3 C22 1.345(3) . ?
N3 C23 1.348(3) . ?
C1 C2 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(3) . ?
C4 C5 1.539(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 C10 1.396(4) . ?
C9 C12 1.472(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C12 1.332(6) 3_566 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 C16 1.404(4) . ?
C15 C18 1.472(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.337(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.467(3) . ?
C20 C21 1.399(3) . ?
C20 C24 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8496 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8498 . ?
O11 H11A 0.8499 . ?
O11 H11B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu2 O8 174.98(7) 3_666 . ?
O4 Cu2 O8 99.58(6) 3_666 3_656 ?
O4 Cu2 N2 92.19(8) 3_666 . ?
O4 Cu2 N3 85.67(8) 3_666 1_455 ?
O8 Cu2 O8 76.79(7) . 3_656 ?
O8 Cu2 N2 91.25(7) . . ?
O8 Cu2 N3 91.14(8) . 1_455 ?
N2 Cu2 O8 89.58(7) . 3_656 ?
N2 Cu2 N3 175.60(8) . 1_455 ?
N3 Cu2 O8 94.57(7) 1_455 3_656 ?
O1 Cu1 O7 90.95(7) . . ?
O1 Cu1 N1 176.27(8) . . ?
O3 Cu1 O1 88.16(7) . . ?
O3 Cu1 O7 98.06(7) . . ?
O3 Cu1 N1 88.12(8) . . ?
O5 Cu1 O1 95.23(7) . . ?
O5 Cu1 O3 172.88(7) . . ?
O5 Cu1 O7 88.16(7) . . ?
O5 Cu1 N1 88.48(8) . . ?
N1 Cu1 O7 89.52(8) . . ?
C1 O1 Cu1 123.21(15) . . ?
C3 O3 Cu1 119.74(16) . . ?
C3 O4 Cu2 122.72(16) . 3_666 ?
C4 O5 Cu1 128.45(16) . . ?
C6 O7 Cu1 117.97(16) . . ?
Cu2 O8 Cu2 103.21(7) . 3_656 ?
C6 O8 Cu2 144.12(15) . 3_656 ?
C6 O8 Cu2 112.66(15) . . ?
C7 N1 Cu1 120.40(18) . . ?
C11 N1 Cu1 121.49(17) . . ?
C11 N1 C7 118.1(2) . . ?
C13 N2 Cu2 119.72(16) . . ?
C13 N2 C17 117.0(2) . . ?
C17 N2 Cu2 122.97(17) . . ?
C22 N3 Cu2 122.87(16) . 1_655 ?
C22 N3 C23 116.4(2) . . ?
C23 N3 Cu2 120.73(17) . 1_655 ?
O1 C1 C2 118.1(2) . . ?
O2 C1 O1 123.1(2) . . ?
O2 C1 C2 118.7(2) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.2(2) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
O3 C3 O4 123.0(2) . . ?
O3 C3 C2 121.5(2) . . ?
O4 C3 C2 115.5(2) . . ?
O5 C4 C5 117.3(2) . . ?
O6 C4 O5 124.5(2) . . ?
O6 C4 C5 118.2(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.59(19) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
O7 C6 O8 121.4(2) . . ?
O7 C6 C5 122.0(2) . . ?
O8 C6 C5 116.6(2) . . ?
N1 C7 H7 118.7 . . ?
N1 C7 C8 122.5(3) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.2(2) . . ?
C8 C9 C12 123.2(3) . . ?
C10 C9 C12 119.6(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C10 122.4(3) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C9 C12 H12 117.4 . . ?
C12 C12 C9 125.3(4) 3_566 . ?
C12 C12 H12 117.4 3_566 . ?
N2 C13 H13 118.5 . . ?
N2 C13 C14 123.0(2) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 116.9(2) . . ?
C14 C15 C18 120.1(2) . . ?
C16 C15 C18 123.0(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 123.7(2) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C15 C18 H18 118.1 . . ?
C19 C18 C15 123.7(2) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 117.2 . . ?
C18 C19 C20 125.7(3) . . ?
C20 C19 H19 117.2 . . ?
C21 C20 C19 118.8(2) . . ?
C24 C20 C19 124.6(2) . . ?
C24 C20 C21 116.6(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
N3 C22 C21 123.5(2) . . ?
N3 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N3 C23 H23 118.2 . . ?
N3 C23 C24 123.6(2) . . ?
C24 C23 H23 118.2 . . ?
C20 C24 H24 120.1 . . ?
C23 C24 C20 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2233553'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C36 H30 Cu2 N4 O8), 2(H0.25 O0.13)'
_chemical_formula_sum            'C18 H15.50 Cu N2 O4.25'
_chemical_formula_weight         391.36
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1259(7)
_cell_length_b                   13.4355(10)
_cell_length_c                   14.5446(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1783.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3577
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18649
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2168
_reflns_number_total             2845
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C11-H11 = C12-H12
 0.93 with sigma of 0.02
 C11-H12
 2 with sigma of 0.02
 C2-C0AA = C5-C2
 1.5 with sigma of 0.02
 C5-C1AA
 1.3 with sigma of 0.02
 C7-C3AA = C3AA-C2AA
 1.5 with sigma of 0.02
 C7-C4
 1.3 with sigma of 0.02
 C4-C3AA
 2.3 with sigma of 0.02
 C7-C2AA
 2.5 with sigma of 0.02
 C5-C0AA
 2.5 with sigma of 0.02
 C2-C1AA
 2.3 with sigma of 0.02
2. Restrained planarity
 H11, C11, C12, H12
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uiso(O4A) = Uiso(O4B)
Uiso(C2AA) = Uiso(C0AA)
Uiso(C2) = Uiso(C3AA)
4. Others
 Fixed Sof: C10B(0.5) H10B(0.5) C8A(0.5) O4A(0.16665) C9B(0.5) C11(0.5)
 O4B(0.3333) C12(0.5) C9A(0.5) H9A(0.5) C8B(0.5) C7B(0.5) H7B(0.5) C7A(0.5)
 H7A(0.5) C6B(0.5) H6B(0.5) C2(0.1667) H2A(0.1667) H2B(0.1667) O1W(0.125)
 H1W(0.25) C1AA(0.1667) H1AA(0.1667) H1AB(0.1667) C7(0.3333) H7(0.3333)
 C5(0.1667) H5(0.1667) C2AA(0.3333) H2AA(0.3333) C0AA(0.1667) H0AA(0.1667)
 C4(0.3333) H4A(0.3333) H4B(0.3333) C3AA(0.3333) H3AA(0.3333) H3AB(0.3333)
 C5AA(0.5) H5AA(0.5) C4AA(0.5) H4AA(0.5)
 Fixed Uiso: C2(0.07) C1AA(0.07) C7(0.07) C5(0.07) C4(0.07) C3AA(0.07)
5.a Riding coordinates:
 O1W(H1W)
5.b Ternary CH refined with riding coordinates:
 C2AA(H2AA), C0AA(H0AA)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3AA(H3AA,H3AB)
5.d Aromatic/amide H refined with riding coordinates:
 C10B(H10B), C9A(H9A), C7B(H7B), C7A(H7A), C6B(H6B), C7(H7), C5(H5),
 C5AA(H5AA), C4AA(H4AA)
5.e X=CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.88452(6) 0.2500 0.30159(4) 0.02861(16) Uani 1 2 d S T P A .
O2 O 0.4229(3) 0.2500 0.3320(2) 0.0334(7) Uani 1 2 d S T P . .
O1 O 0.6514(3) 0.2500 0.2836(2) 0.0346(8) Uani 1 2 d S T P A .
O3 O 0.8650(4) 0.2500 0.4345(2) 0.0426(9) Uani 1 2 d S T P A .
N1 N 0.9039(3) 0.0998(2) 0.3026(2) 0.0408(7) Uani 1 1 d . . . . .
C3 C 0.7489(6) 0.2500 0.4825(3) 0.0356(11) Uani 1 2 d S T P . .
C1 C 0.5591(5) 0.2500 0.3471(3) 0.0389(12) Uani 1 2 d S T P . .
C10B C 0.9716(13) 0.0412(9) 0.3555(8) 0.053(3) Uiso 0.5 1 d . . . A 1
H10B H 1.0315 0.0708 0.4014 0.063 Uiso 0.5 1 calc R . . A 1
C8A C 0.9314(10) -0.1061(7) 0.3218(7) 0.0435(18) Uiso 0.5 1 d . . . A 2
O4A O 0.7514(15) 0.2500 0.5691(10) 0.0452(17) Uiso 0.3333 2 d S T P D .
C9B C 0.9673(12) -0.0638(9) 0.3535(8) 0.052(2) Uiso 0.5 1 d . . . A 1
C11 C 0.9457(9) -0.2139(6) 0.3301(6) 0.0426(17) Uani 0.5 1 d D . . . .
O4B O 0.7529(10) 0.2032(6) 0.5569(6) 0.0452(17) Uiso 0.3333 1 d . . . D .
C12 C 0.8847(10) -0.2793(6) 0.2729(5) 0.0458(19) Uani 0.5 1 d D . . A .
C9A C 1.0035(10) -0.0452(7) 0.3837(7) 0.047(2) Uiso 0.5 1 d . . . A 2
H9A H 1.0645 -0.0730 0.4300 0.056 Uiso 0.5 1 calc R . . A 2
C8B C 0.8946(10) -0.1117(7) 0.2834(6) 0.0414(17) Uiso 0.5 1 d . . . A 1
C7B C 0.8260(12) -0.0515(8) 0.2183(8) 0.057(3) Uiso 0.5 1 d . . . A 1
H7B H 0.7694 -0.0797 0.1701 0.068 Uiso 0.5 1 calc R . . A 1
C7A C 0.8549(13) -0.0610(9) 0.2511(9) 0.062(3) Uiso 0.5 1 d . . . A 2
H7A H 0.8179 -0.1001 0.2019 0.074 Uiso 0.5 1 calc R . . A 2
C6B C 0.8423(12) 0.0483(9) 0.2259(8) 0.046(3) Uiso 0.5 1 d . . . A 1
H6B H 0.8098 0.0877 0.1756 0.055 Uiso 0.5 1 calc R . . A 1
C2 C 0.476(3) 0.211(2) 0.5170(17) 0.070 Uiso 0.1667 1 d D . . B -1
H2A H 0.5288 0.1777 0.5679 0.084 Uiso 0.1667 1 calc R . . B -1
H2B H 0.4417 0.2757 0.5422 0.084 Uiso 0.1667 1 calc R . . B -1
O1W O 0.1843(17) 0.2219(11) 0.4629(10) 0.024(3) Uiso 0.125 1 d . . . C -2
H1W H 0.2293 0.1675 0.4727 0.036 Uiso 0.25 1 d R . . C -2
C1AA C 0.340(4) 0.0651(19) 0.535(2) 0.070 Uiso 0.1667 1 d D . . B -1
H1AA H 0.4188 0.0393 0.5704 0.084 Uiso 0.1667 1 calc R . . B -1
H1AB H 0.2546 0.0258 0.5253 0.084 Uiso 0.1667 1 calc R . . B -1
C7 C 0.5982(18) 0.0348(9) 0.4556(11) 0.070 Uiso 0.3333 1 d D . . D -2
H7 H 0.6510 0.0398 0.3995 0.084 Uiso 0.3333 1 calc R . . D -2
H11 H 1.000(5) -0.2500 0.374(3) 0.050(18) Uiso 1 2 d DS T P . .
H12 H 0.830(5) -0.2500 0.222(3) 0.06(2) Uiso 1 2 d DS T P . .
C5 C 0.348(2) 0.154(2) 0.501(2) 0.070 Uiso 0.1667 1 d D . . B -1
H5 H 0.2690 0.1801 0.4659 0.084 Uiso 0.1667 1 calc R . . B -1
C2AA C 0.6072(13) 0.2070(8) 0.4434(8) 0.036(2) Uiso 0.3333 1 d D . . D -2
H2AA H 0.5495 0.2600 0.4752 0.043 Uiso 0.3333 1 calc R . . D -2
C0AA C 0.5883(19) 0.2367(18) 0.4500(13) 0.036(2) Uiso 0.1667 1 d D . . B -1
H0AA H 0.5694 0.3092 0.4604 0.043 Uiso 0.1667 1 calc R . . B -1
C4 C 0.5942(18) -0.0403(10) 0.4944(12) 0.070 Uiso 0.3333 1 d D . . D -2
H4A H 0.5416 -0.0456 0.5506 0.084 Uiso 0.3333 1 calc R . . D -2
H4B H 0.6436 -0.0967 0.4702 0.084 Uiso 0.3333 1 calc R . . D -2
C3AA C 0.5189(17) 0.1266(10) 0.4940(12) 0.070 Uiso 0.3333 1 d D . . D -2
H3AA H 0.4140 0.1276 0.4769 0.084 Uiso 0.3333 1 calc R . . D -2
H3AB H 0.5290 0.1319 0.5616 0.084 Uiso 0.3333 1 calc R . . D -2
C5AA C 0.9851(12) 0.0577(9) 0.3772(8) 0.048(3) Uiso 0.5 1 d . . . A 2
H5AA H 1.0268 0.1000 0.4225 0.057 Uiso 0.5 1 calc R . . A 2
C4AA C 0.8307(15) 0.0457(11) 0.2517(10) 0.062(4) Uiso 0.5 1 d . . . A 2
H4AA H 0.7583 0.0740 0.2127 0.074 Uiso 0.5 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.974(4) 6_656 ?
Cu1 O1 2.144(3) . ?
Cu1 O3 1.942(4) . ?
Cu1 N1 2.026(3) . ?
Cu1 N1 2.026(3) 7_565 ?
O2 Cu1 1.974(4) 6_556 ?
O2 C1 1.262(6) . ?
O1 C1 1.249(6) . ?
O3 C3 1.268(6) . ?
N1 C10B 1.263(12) . ?
N1 C6B 1.428(12) . ?
N1 C5AA 1.431(12) . ?
N1 C4AA 1.234(14) . ?
C3 O4A 1.260(15) . ?
C3 O4B 1.252(10) . ?
C3 O4B 1.252(10) 7_565 ?
C3 C2AA 1.527(13) . ?
C3 C0AA 1.551(19) . ?
C1 C2AA 1.578(13) . ?
C1 C0AA 1.53(2) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.412(17) . ?
C8A C11 1.460(12) . ?
C8A C12 1.749(13) 7 ?
C8A C9A 1.383(13) . ?
C8A C7A 1.382(16) . ?
O4A O4B 0.653(9) . ?
O4A O4B 0.653(9) 7_565 ?
C9B C8B 1.377(14) . ?
C11 C11 0.969(16) 7 ?
C11 C12 1.005(10) 7 ?
C11 C12 1.332(10) . ?
C11 C8B 1.602(12) . ?
C11 H11 0.941(19) . ?
O4B O4B 1.257(17) 7_565 ?
C12 C8A 1.749(13) 7 ?
C12 C11 1.005(10) 7 ?
C12 C12 0.787(15) 7 ?
C12 C8B 1.475(11) 7 ?
C12 H12 0.974(14) . ?
C9A H9A 0.9500 . ?
C9A C5AA 1.396(15) . ?
C8B C12 1.475(11) 7 ?
C8B C7B 1.393(14) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.354(16) . ?
C7A H7A 0.9500 . ?
C7A C4AA 1.450(18) . ?
C6B H6B 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.427(17) . ?
C2 C0AA 1.452(17) . ?
O1W H1W 0.8500 . ?
C1AA H1AA 0.9500 . ?
C1AA H1AB 0.9500 . ?
C1AA C5 1.293(18) . ?
C7 H7 0.9500 . ?
C7 C4 1.157(14) . ?
C7 C3AA 1.534(15) . ?
C5 H5 0.9500 . ?
C2AA H2AA 1.0000 . ?
C2AA C3AA 1.536(14) . ?
C0AA H0AA 1.0000 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C5AA H5AA 0.9500 . ?
C4AA H4AA 0.9500 . ?

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 O1 93.22(13) 6_656 . ?
O2 Cu1 N1 89.51(10) 6_656 7_565 ?
O2 Cu1 N1 89.51(10) 6_656 . ?
O3 Cu1 O2 175.06(15) . 6_656 ?
O3 Cu1 O1 91.72(14) . . ?
O3 Cu1 N1 90.06(10) . 7_565 ?
O3 Cu1 N1 90.06(10) . . ?
N1 Cu1 O1 95.01(9) 7_565 . ?
N1 Cu1 O1 95.01(9) . . ?
N1 Cu1 N1 169.97(18) 7_565 . ?
C1 O2 Cu1 110.2(3) . 6_556 ?
C1 O1 Cu1 125.4(3) . . ?
C3 O3 Cu1 128.7(3) . . ?
C10B N1 Cu1 131.9(6) . . ?
C10B N1 C6B 111.6(8) . . ?
C6B N1 Cu1 116.3(5) . . ?
C5AA N1 Cu1 116.3(5) . . ?
C4AA N1 Cu1 122.4(7) . . ?
C4AA N1 C5AA 120.2(9) . . ?
O3 C3 C2AA 120.1(6) . . ?
O3 C3 C0AA 128.4(8) . . ?
O4A C3 O3 122.4(8) . . ?
O4A C3 C2AA 112.8(8) . . ?
O4A C3 C0AA 108.8(10) . . ?
O4B C3 O3 116.8(6) 7_565 . ?
O4B C3 O3 116.8(6) . . ?
O4B C3 O4A 30.1(4) 7_565 . ?
O4B C3 O4A 30.1(4) . . ?
O4B C3 O4B 60.3(8) 7_565 . ?
O4B C3 C2AA 122.5(7) 7_565 . ?
O4B C3 C2AA 99.0(6) . . ?
O4B C3 C0AA 103.5(9) . . ?
O4B C3 C0AA 110.4(9) 7_565 . ?
O2 C1 C2AA 115.4(5) . . ?
O2 C1 C0AA 109.9(7) . . ?
O1 C1 O2 122.4(5) . . ?
O1 C1 C2AA 117.9(5) . . ?
O1 C1 C0AA 127.2(7) . . ?
N1 C10B H10B 116.7 . . ?
N1 C10B C9B 126.6(11) . . ?
C9B C10B H10B 116.7 . . ?
C11 C8A C12 35.1(4) . 7 ?
C9A C8A C11 119.4(9) . . ?
C9A C8A C12 154.3(8) . 7 ?
C7A C8A C11 122.8(11) . . ?
C7A C8A C12 87.7(9) . 7 ?
C7A C8A C9A 117.7(10) . . ?
O4B O4A C3 74.3(17) . . ?
O4B O4A C3 74.3(17) 7_565 . ?
O4B O4A O4B 148(3) 7_565 . ?
C8B C9B C10B 119.7(10) . . ?
C8A C11 H11 127.9(11) . . ?
C11 C11 C8A 173.0(6) 7 . ?
C11 C11 C12 84.8(6) 7 7 ?
C11 C11 C12 48.7(4) 7 . ?
C11 C11 C8B 149.0(5) 7 . ?
C11 C11 H11 59.0(9) 7 . ?
C12 C11 C8A 88.4(8) 7 . ?
C12 C11 C8A 124.4(8) . . ?
C12 C11 C12 36.1(7) 7 . ?
C12 C11 C8B 100.3(6) . . ?
C12 C11 C8B 64.2(7) 7 . ?
C12 C11 H11 143.6(14) 7 . ?
C12 C11 H11 107.6(12) . . ?
C8B C11 H11 151.9(11) . . ?
C3 O4B O4B 59.9(4) . 7_565 ?
O4A O4B C3 75.6(17) . . ?
O4A O4B O4B 15.8(17) . 7_565 ?
C8A C12 H12 142.1(8) 7 . ?
C11 C12 C8A 103.0(6) . 7 ?
C11 C12 C8A 56.6(6) 7 7 ?
C11 C12 C11 46.4(8) 7 . ?
C11 C12 C8B 124.4(8) . 7 ?
C11 C12 C8B 77.9(8) 7 7 ?
C11 C12 H12 114.9(8) . . ?
C11 C12 H12 161.3(11) 7 . ?
C12 C12 C8A 151.7(4) 7 7 ?
C12 C12 C11 48.7(4) 7 . ?
C12 C12 C11 95.2(6) 7 7 ?
C12 C12 C8B 173.1(5) 7 7 ?
C12 C12 H12 66.2(6) 7 . ?
C8B C12 H12 120.7(8) 7 . ?
C8A C9A H9A 120.5 . . ?
C8A C9A C5AA 119.0(10) . . ?
C5AA C9A H9A 120.5 . . ?
C9B C8B C11 86.9(8) . . ?
C9B C8B C12 124.7(10) . 7 ?
C9B C8B C7B 116.6(9) . . ?
C12 C8B C11 37.8(4) 7 . ?
C7B C8B C11 156.5(9) . . ?
C7B C8B C12 118.6(9) . 7 ?
C8B C7B H7B 120.9 . . ?
C6B C7B C8B 118.1(11) . . ?
C6B C7B H7B 121.0 . . ?
C8A C7A H7A 119.8 . . ?
C8A C7A C4AA 120.4(12) . . ?
C4AA C7A H7A 119.8 . . ?
N1 C6B H6B 117.1 . . ?
C7B C6B N1 125.9(11) . . ?
C7B C6B H6B 117.1 . . ?
H2A C2 H2B 106.1 . . ?
C5 C2 H2A 105.6 . . ?
C5 C2 H2B 105.7 . . ?
C5 C2 C0AA 127(2) . . ?
C0AA C2 H2A 105.6 . . ?
C0AA C2 H2B 105.7 . . ?
H1AA C1AA H1AB 120.0 . . ?
C5 C1AA H1AA 120.2 . . ?
C5 C1AA H1AB 119.8 . . ?
C4 C7 H7 119.2 . . ?
C4 C7 C3AA 120.5(15) . . ?
C3AA C7 H7 120.2 . . ?
C2 C5 H5 120.4 . . ?
C1AA C5 C2 119(2) . . ?
C1AA C5 H5 120.7 . . ?
C3 C2AA C1 115.3(7) . . ?
C3 C2AA H2AA 90.2 . . ?
C1 C2AA H2AA 90.2 . . ?
C3AA C2AA C3 122.1(11) . . ?
C3AA C2AA C1 122.5(11) . . ?
C3AA C2AA H2AA 90.1 . . ?
C3 C0AA H0AA 90.3 . . ?
C1 C0AA C3 116.7(10) . . ?
C1 C0AA H0AA 90.3 . . ?
C2 C0AA C3 119.1(17) . . ?
C2 C0AA C1 124.2(16) . . ?
C2 C0AA H0AA 90.2 . . ?
C7 C4 H4A 119.0 . . ?
C7 C4 H4B 121.0 . . ?
H4A C4 H4B 120.0 . . ?
C7 C3AA H3AA 111.6 . . ?
C7 C3AA H3AB 112.5 . . ?
C2AA C3AA C7 98.2(10) . . ?
C2AA C3AA H3AA 112.1 . . ?
C2AA C3AA H3AB 112.2 . . ?
H3AA C3AA H3AB 109.8 . . ?
N1 C5AA H5AA 119.9 . . ?
C9A C5AA N1 120.3(10) . . ?
C9A C5AA H5AA 119.8 . . ?
N1 C4AA C7A 120.2(13) . . ?
N1 C4AA H4AA 119.9 . . ?
C7A C4AA H4AA 119.9 . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2233550'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H16 Cu N2 O4, H2 O'
_chemical_formula_sum            'C17 H18 Cu N2 O5'
_chemical_formula_weight         393.87
_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           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                   13.4355(11)
_cell_length_b                   14.4906(12)
_cell_length_c                   8.9824(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.255(2)
_cell_angle_gamma                90
_cell_volume                     1726.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6089
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.781033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0529 before and 0.0372 after correction.
The Ratio of minimum to maximum transmission is 0.7810.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27355
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.184
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5187
_reflns_number_total             6576
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.053
_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)+(0.0550P)²+0.8380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Free rotating group:
 O5(H5D,H5E)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17)
1.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.73422(2) 0.28036(2) 0.79719(2) 0.00726(6) Uani 1 1 d . . . . .
O1 O 0.74197(11) 0.29085(8) 0.55947(15) 0.0125(2) Uani 1 1 d . . . . .
O2 O 0.74174(9) 0.35479(9) 0.33704(14) 0.0098(2) Uani 1 1 d . . . . .
O3 O 0.72720(9) 0.41488(9) 0.79873(14) 0.0101(2) Uani 1 1 d . . . . .
O4 O 0.82326(12) 0.53547(10) 0.77146(17) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.58119(11) 0.27294(11) 0.77788(17) 0.0103(3) Uani 1 1 d . . . . .
N2 N -0.11112(11) 0.28454(10) 0.83994(17) 0.0095(3) Uani 1 1 d . . . . .
C1 C 0.74452(12) 0.36174(12) 0.4803(2) 0.0096(3) Uani 1 1 d . . . . .
C2 C 0.74809(16) 0.46095(13) 0.5424(2) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.77083(13) 0.47068(12) 0.7164(2) 0.0111(3) Uani 1 1 d . . . . .
C4 C 0.6402(2) 0.4995(2) 0.4964(3) 0.0443(8) Uani 1 1 d . . . . .
H4A H 0.6212 0.4963 0.3866 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.6383 0.5639 0.5293 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.5929 0.4629 0.5443 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.8237(3) 0.5180(2) 0.4707(3) 0.0505(10) Uani 1 1 d . . . . .
H5A H 0.8918 0.4932 0.5020 0.076 Uiso 1 1 calc GR . . . .
H5B H 0.8215 0.5823 0.5035 0.076 Uiso 1 1 calc GR . . . .
H5C H 0.8063 0.5149 0.3606 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.52948(14) 0.19757(13) 0.7232(2) 0.0140(3) Uani 1 1 d . . . . .
H6 H 0.5650 0.1489 0.6841 0.017 Uiso 1 1 calc R . . . .
C7 C 0.42656(14) 0.18773(14) 0.7215(2) 0.0150(3) Uani 1 1 d . . . . .
H7 H 0.3931 0.1332 0.6816 0.018 Uiso 1 1 calc R . . . .
C8 C 0.37197(13) 0.25812(13) 0.7786(2) 0.0122(3) Uani 1 1 d . . . . .
C9 C 0.42577(13) 0.33743(13) 0.8314(2) 0.0138(3) Uani 1 1 d . . . . .
H9 H 0.3920 0.3879 0.8686 0.017 Uiso 1 1 calc R . . . .
C10 C 0.52854(13) 0.34199(13) 0.8291(2) 0.0135(3) Uani 1 1 d . . . . .
H10 H 0.5636 0.3965 0.8654 0.016 Uiso 1 1 calc R . . . .
C11 C 0.26420(14) 0.24624(14) 0.7818(2) 0.0139(3) Uani 1 1 d . . . . .
H11 H 0.2319 0.1934 0.7335 0.017 Uiso 1 1 calc R . . . .
C12 C 0.20767(14) 0.30516(14) 0.8487(2) 0.0144(3) Uani 1 1 d . . . . .
H12 H 0.2403 0.3573 0.8988 0.017 Uiso 1 1 calc R . . . .
C13 C -0.05694(13) 0.35577(13) 0.9059(2) 0.0124(3) Uani 1 1 d . . . . .
H13 H -0.0912 0.4032 0.9503 0.015 Uiso 1 1 calc R . . . .
C14 C 0.04649(13) 0.36333(13) 0.9124(2) 0.0137(3) Uani 1 1 d . . . . .
H14 H 0.0815 0.4153 0.9596 0.016 Uiso 1 1 calc R . . . .
C15 C 0.09908(13) 0.29432(12) 0.8493(2) 0.0122(3) Uani 1 1 d . . . . .
C16 C 0.04313(14) 0.21801(13) 0.7856(2) 0.0151(3) Uani 1 1 d . . . . .
H16 H 0.0758 0.1681 0.7448 0.018 Uiso 1 1 calc R . . . .
C17 C -0.05976(14) 0.21646(13) 0.7829(2) 0.0148(3) Uani 1 1 d . . . . .
H17 H -0.0966 0.1647 0.7385 0.018 Uiso 1 1 calc R . . . .
O5 O 0.69954(14) 0.47806(11) 1.08180(17) 0.0234(3) Uani 1 1 d . . . . .
H5D H 0.7199 0.4579 1.0031 0.035 Uiso 1 1 d G . . . .
H5E H 0.7237 0.4404 1.1508 0.035 Uiso 1 1 d G . . . .


_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 2.1598(14) . ?
Cu1 O2 1.9905(13) 4_566 ?
Cu1 O3 1.9516(13) . ?
Cu1 N1 2.0382(15) . ?
Cu1 N2 2.0523(15) 1_655 ?
O1 C1 1.253(2) . ?
O2 Cu1 1.9905(13) 4_565 ?
O2 C1 1.286(2) . ?
O3 C3 1.298(2) . ?
O4 C3 1.229(2) . ?
N1 C6 1.344(2) . ?
N1 C10 1.348(2) . ?
N2 Cu1 2.0523(15) 1_455 ?
N2 C13 1.344(2) . ?
N2 C17 1.351(2) . ?
C1 C2 1.540(3) . ?
C2 C3 1.549(3) . ?
C2 C4 1.546(3) . ?
C2 C5 1.530(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(3) . ?
C8 C9 1.399(3) . ?
C8 C11 1.463(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.346(3) . ?
C12 H12 0.9500 . ?
C12 C15 1.468(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(3) . ?
C15 C16 1.406(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
O5 H5D 0.8499 . ?
O5 H5E 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 103.76(5) 4_566 . ?
O2 Cu1 N1 89.12(6) 4_566 . ?
O2 Cu1 N2 88.56(6) 4_566 1_655 ?
O3 Cu1 O1 86.95(5) . . ?
O3 Cu1 O2 169.26(5) . 4_566 ?
O3 Cu1 N1 90.23(6) . . ?
O3 Cu1 N2 91.02(5) . 1_655 ?
N1 Cu1 O1 97.35(6) . . ?
N1 Cu1 N2 174.03(6) . 1_655 ?
N2 Cu1 O1 88.54(6) 1_655 . ?
C1 O1 Cu1 128.95(11) . . ?
C1 O2 Cu1 104.46(11) . 4_565 ?
C3 O3 Cu1 126.26(11) . . ?
C6 N1 Cu1 121.94(12) . . ?
C6 N1 C10 117.31(15) . . ?
C10 N1 Cu1 120.61(12) . . ?
C13 N2 Cu1 124.42(12) . 1_455 ?
C13 N2 C17 117.03(15) . . ?
C17 N2 Cu1 118.09(12) . 1_455 ?
O1 C1 O2 120.31(16) . . ?
O1 C1 C2 124.20(16) . . ?
O2 C1 C2 115.46(15) . . ?
C1 C2 C3 116.09(15) . . ?
C1 C2 C4 105.53(17) . . ?
C4 C2 C3 105.11(17) . . ?
C5 C2 C1 109.62(18) . . ?
C5 C2 C3 109.81(17) . . ?
C5 C2 C4 110.5(2) . . ?
O3 C3 C2 118.96(16) . . ?
O4 C3 O3 121.90(17) . . ?
O4 C3 C2 118.88(17) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 118.6 . . ?
N1 C6 C7 122.90(17) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.04(17) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C11 119.99(17) . . ?
C9 C8 C7 116.72(16) . . ?
C9 C8 C11 123.29(17) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.72(17) . . ?
C10 C9 H9 120.1 . . ?
N1 C10 C9 123.26(17) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C8 C11 H11 117.8 . . ?
C12 C11 C8 124.43(18) . . ?
C12 C11 H11 117.8 . . ?
C11 C12 H12 117.8 . . ?
C11 C12 C15 124.48(18) . . ?
C15 C12 H12 117.8 . . ?
N2 C13 H13 118.4 . . ?
N2 C13 C14 123.18(16) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.73(17) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C12 119.54(17) . . ?
C14 C15 C16 117.15(16) . . ?
C16 C15 C12 123.29(17) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.26(17) . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 123.58(17) . . ?
N2 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
H5D O5 H5E 104.5 . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2233551'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H70 Cu4 N6 O16, 5(H2 O)'
_chemical_formula_sum            'C64 H80 Cu4 N6 O21'
_chemical_formula_weight         1523.50
_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 0.0050 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 0.2940 1.5480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 '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                   20.737(4)
_cell_length_b                   8.4420(17)
_cell_length_c                   40.952(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.09(3)
_cell_angle_gamma                90
_cell_volume                     7114(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.364
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8265
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.216
_diffrn_reflns_theta_max         31.007
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Mar CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.788
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6432
_reflns_number_total             8265
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.149
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.039
_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)+(0.0620P)²+100.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2228
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.718(6)
 0.282(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O6) = Uanis(O5)
4. Others
 Fixed Sof: H10A(0.5) H10B(0.5) O11(0.5) H11C(0.5) H11D(0.5) O12(0.5)
 H12D(0.5) H12E(0.5)
5.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11C,H11D), O12(H12D,H12E)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C11(H11A,H11B), C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_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 0.49254(3) 0.20482(8) 0.36913(2) 0.03013(19) Uani 1 1 d . . . . .
Cu2 Cu 0.50618(3) 0.70824(9) 0.37809(2) 0.03166(19) Uani 1 1 d . . . . .
O1 O 0.5233(2) -0.0135(5) 0.36610(10) 0.0327(9) Uani 1 1 d . . . . .
O2 O 0.5691(2) -0.2196(5) 0.34664(9) 0.0327(9) Uani 1 1 d . . . . .
O3 O 0.5511(2) 0.2734(5) 0.33925(11) 0.0371(9) Uani 1 1 d . . . . .
O4 O 0.6439(2) 0.2877(6) 0.31878(15) 0.0562(14) Uani 1 1 d . . . . .
O5 O 0.4447(3) 0.1301(7) 0.40325(13) 0.0635(11) Uani 1 1 d . . . . .
O6 O 0.4137(3) 0.1121(7) 0.45237(13) 0.0635(11) Uani 1 1 d . . . . .
O7 O 0.4957(2) 0.4218(5) 0.38735(10) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.4535(2) 0.6184(5) 0.41165(10) 0.0351(9) Uani 1 1 d . . . . .
N1 N 0.5772(3) 0.7303(7) 0.41509(14) 0.0454(14) Uani 1 1 d . . . . .
N2 N 0.4314(3) 0.7064(7) 0.34390(12) 0.0373(11) Uani 1 1 d . . . . .
N3 N 0.0947(2) 0.7125(6) 0.16767(12) 0.0368(11) Uani 1 1 d . . . . .
C1 C 0.5658(3) -0.0700(7) 0.34952(13) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.6172(3) 0.0309(7) 0.33576(15) 0.0351(13) Uani 1 1 d . . . . .
C3 C 0.6021(3) 0.2091(8) 0.33105(15) 0.0356(13) Uani 1 1 d . . . . .
C4 C 0.6315(4) -0.0383(8) 0.30270(17) 0.0449(16) Uani 1 1 d . . . . .
H4A H 0.666791 0.023938 0.294615 0.054 Uiso 1 1 calc R U . . .
H4B H 0.647268 -0.148474 0.306247 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5731(4) -0.0384(10) 0.27657(17) 0.0544(19) Uani 1 1 d . . . . .
H5A H 0.585964 -0.077240 0.255780 0.082 Uiso 1 1 calc R U . . .
H5B H 0.556070 0.069601 0.273536 0.082 Uiso 1 1 calc R U . . .
H5C H 0.539341 -0.107648 0.283507 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6784(3) 0.0207(9) 0.36166(18) 0.0473(16) Uani 1 1 d . . . . .
H6A H 0.689018 -0.092272 0.365984 0.057 Uiso 1 1 calc R U . . .
H6B H 0.715500 0.069191 0.352239 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6713(4) 0.1016(12) 0.39412(19) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.650818 0.205376 0.389866 0.091 Uiso 1 1 calc R U . . .
H7B H 0.714279 0.115339 0.406708 0.091 Uiso 1 1 calc R U . . .
H7C H 0.644169 0.036161 0.406746 0.091 Uiso 1 1 calc R U . . .
C8 C 0.4345(4) 0.1924(8) 0.43010(16) 0.0475(17) Uani 1 1 d . . . . .
C9 C 0.4496(3) 0.3649(8) 0.43863(14) 0.0362(13) Uani 1 1 d . . . . .
C10 C 0.4654(3) 0.4703(8) 0.41021(14) 0.0353(13) Uani 1 1 d . . . . .
C11 C 0.5112(4) 0.3697(10) 0.46461(17) 0.0538(19) Uani 1 1 d . . . . .
H11A H 0.520758 0.482044 0.470148 0.065 Uiso 1 1 calc R U . . .
H11B H 0.500168 0.317496 0.484850 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5710(4) 0.2968(13) 0.4559(2) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.583255 0.347206 0.436047 0.108 Uiso 1 1 calc R U . . .
H12B H 0.563699 0.183436 0.451877 0.108 Uiso 1 1 calc R U . . .
H12C H 0.605958 0.311133 0.474095 0.108 Uiso 1 1 calc R U . . .
C13 C 0.3916(4) 0.4328(10) 0.45391(18) 0.0519(18) Uani 1 1 d . . . . .
H13A H 0.385647 0.371589 0.473939 0.062 Uiso 1 1 calc R U . . .
H13B H 0.401141 0.543864 0.460599 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3287(4) 0.4281(15) 0.4304(3) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.322590 0.321749 0.420875 0.125 Uiso 1 1 calc R U . . .
H14B H 0.331017 0.505409 0.412697 0.125 Uiso 1 1 calc R U . . .
H14C H 0.292012 0.454017 0.442363 0.125 Uiso 1 1 calc R U . . .
C15 C 0.5660(4) 0.8149(9) 0.44190(16) 0.0474(17) Uani 1 1 d . . . . .
H15 H 0.525025 0.864616 0.442196 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6126(4) 0.8307(10) 0.46878(18) 0.0530(19) Uani 1 1 d . . . . .
H16 H 0.603673 0.889777 0.487456 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6720(4) 0.7600(9) 0.46816(17) 0.0506(18) Uani 1 1 d . . . . .
C18 C 0.6841(4) 0.6737(10) 0.4406(2) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.725010 0.624389 0.439735 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6346(4) 0.6612(10) 0.41424(18) 0.0493(17) Uani 1 1 d . . . . .
H19 H 0.642150 0.602085 0.395338 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7220(4) 0.7772(11) 0.4979(2) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.709147 0.837047 0.515667 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4345(3) 0.6454(8) 0.31365(15) 0.0386(14) Uani 1 1 d . . . . .
H21 H 0.473514 0.595842 0.309051 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3822(3) 0.6534(8) 0.28922(15) 0.0400(14) Uani 1 1 d . . . . .
H22 H 0.385998 0.611492 0.268009 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3242(3) 0.7226(8) 0.29554(16) 0.0375(13) Uani 1 1 d . . . . .
C24 C 0.3214(3) 0.7815(9) 0.32682(17) 0.0466(16) Uani 1 1 d . . . . .
H24 H 0.282349 0.827780 0.332284 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3749(3) 0.7731(9) 0.34986(18) 0.0485(17) Uani 1 1 d . . . . .
H25 H 0.372135 0.816186 0.371071 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2667(3) 0.7341(8) 0.27102(16) 0.0412(14) Uani 1 1 d . . . . .
H26 H 0.228063 0.773323 0.278423 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2633(3) 0.6956(8) 0.23990(16) 0.0405(14) Uani 1 1 d . . . . .
H27 H 0.301870 0.657693 0.232280 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1546(3) 0.6854(9) 0.15995(16) 0.0405(14) Uani 1 1 d . . . . .
H28 H 0.159410 0.668396 0.137443 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2096(3) 0.6804(9) 0.18242(16) 0.0427(15) Uani 1 1 d . . . . .
H29 H 0.250780 0.659495 0.175427 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2042(3) 0.7063(8) 0.21549(16) 0.0380(13) Uani 1 1 d . . . . .
C31 C 0.1429(3) 0.7362(9) 0.22394(16) 0.0428(15) Uani 1 1 d . . . . .
H31 H 0.137141 0.755195 0.246260 0.051 Uiso 1 1 calc R U . . .
C32 C 0.0893(3) 0.7384(8) 0.19956(15) 0.0394(14) Uani 1 1 d . . . . .
H32 H 0.047470 0.759009 0.205817 0.047 Uiso 1 1 calc R U . . .
O9 O 0.5986(2) 0.5684(6) 0.29356(11) 0.0435(11) Uani 1 1 d . . . . .
H9A H 0.604553 0.480699 0.303655 0.065 Uiso 1 1 d R U . . .
H9B H 0.598353 0.636968 0.308715 0.065 Uiso 1 1 d R U . . .
O10 O 0.500000 0.4136(10) 0.250000 0.0567(19) Uani 1 2 d S T P . .
H10A H 0.519680 0.460936 0.266650 0.085 Uiso 0.5 1 d R U P A -1
H10B H 0.482550 0.487616 0.237890 0.085 Uiso 0.5 1 d R U P A -1
O11 O 0.7316(8) 0.4784(17) 0.3764(4) 0.092(5) Uani 0.5 1 d . . P . .
H11C H 0.765433 0.419772 0.382649 0.138 Uiso 0.5 1 d R U P . .
H11D H 0.707413 0.431152 0.361229 0.138 Uiso 0.5 1 d R U P . .
O12 O 0.3365(7) 0.8534(17) 0.4282(3) 0.082(4) Uani 0.5 1 d . U P . .
H12D H 0.330971 0.926667 0.413183 0.123 Uiso 0.5 1 d R U P . .
H12E H 0.372171 0.879997 0.440403 0.123 Uiso 0.5 1 d R U P . .


_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 1.959(4) . ?
Cu1 O3 1.918(4) . ?
Cu1 O5 1.918(5) . ?
Cu1 O7 1.976(4) . ?
Cu1 N3 2.208(5) 4_545 ?
Cu2 O1 2.435(4) 1_565 ?
Cu2 O2 2.036(4) 1_565 ?
Cu2 O8 2.007(4) . ?
Cu2 N1 1.987(5) . ?
Cu2 N2 1.958(5) . ?
O1 C1 1.270(7) . ?
O2 C1 1.271(7) . ?
O3 C3 1.270(7) . ?
O4 C3 1.244(7) . ?
O5 C8 1.260(8) . ?
O6 C8 1.255(8) . ?
O7 C10 1.259(7) . ?
O8 C10 1.276(8) . ?
N1 C15 1.353(9) . ?
N1 C19 1.331(10) . ?
N2 C21 1.351(8) . ?
N2 C25 1.349(9) . ?
N3 C28 1.339(8) . ?
N3 C32 1.342(8) . ?
C1 C2 1.526(8) . ?
C2 C3 1.544(9) . ?
C2 C4 1.537(9) . ?
C2 C6 1.553(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.521(9) . ?
C9 C10 1.533(8) . ?
C9 C11 1.559(9) . ?
C9 C13 1.534(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.467(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.378(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(12) . ?
C17 C18 1.391(12) . ?
C17 C20 1.507(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(10) . ?
C19 H19 0.9500 . ?
C20 C20 1.239(17) 7_666 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(9) . ?
C23 C24 1.382(9) . ?
C23 C26 1.465(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.308(9) . ?
C27 H27 0.9500 . ?
C27 C30 1.485(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(9) . ?
C30 C31 1.381(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(9) . ?
C32 H32 0.9500 . ?
O9 H9A 0.8496 . ?
O9 H9B 0.8493 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8501 . ?
O11 H11C 0.8699 . ?
O11 H11D 0.8498 . ?
O11 H11D 0.8498 . ?
O12 H12D 0.8701 . ?
O12 H12E 0.8697 . ?

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 O7 154.18(18) . . ?
O1 Cu1 N3 103.32(19) . 4_545 ?
O3 Cu1 O1 90.37(17) . . ?
O3 Cu1 O5 171.9(2) . . ?
O3 Cu1 O7 88.11(18) . . ?
O3 Cu1 N3 94.93(19) . 4_545 ?
O5 Cu1 O1 86.5(2) . . ?
O5 Cu1 O7 91.5(2) . . ?
O5 Cu1 N3 93.0(2) . 4_545 ?
O7 Cu1 N3 102.50(19) . 4_545 ?
O2 Cu2 O1 57.51(15) 1_565 1_565 ?
O8 Cu2 O1 127.47(16) . 1_565 ?
O8 Cu2 O2 172.52(18) . 1_565 ?
N1 Cu2 O1 87.16(19) . 1_565 ?
N1 Cu2 O2 89.0(2) . 1_565 ?
N1 Cu2 O8 85.9(2) . . ?
N2 Cu2 O1 89.19(19) . 1_565 ?
N2 Cu2 O2 93.61(19) . 1_565 ?
N2 Cu2 O8 92.1(2) . . ?
N2 Cu2 N1 173.5(3) . . ?
Cu1 O1 Cu2 146.9(2) . 1_545 ?
C1 O1 Cu1 129.8(4) . . ?
C1 O1 Cu2 82.7(3) . 1_545 ?
C1 O2 Cu2 101.1(3) . 1_545 ?
C3 O3 Cu1 130.8(4) . . ?
C8 O5 Cu1 131.0(5) . . ?
C10 O7 Cu1 125.9(4) . . ?
C10 O8 Cu2 102.4(4) . . ?
C15 N1 Cu2 118.9(5) . . ?
C19 N1 Cu2 121.3(5) . . ?
C19 N1 C15 119.7(6) . . ?
C21 N2 Cu2 122.4(4) . . ?
C25 N2 Cu2 119.8(5) . . ?
C25 N2 C21 117.8(6) . . ?
C28 N3 Cu1 122.6(4) . 4 ?
C28 N3 C32 116.7(5) . . ?
C32 N3 Cu1 120.6(4) . 4 ?
O1 C1 O2 118.1(5) . . ?
O1 C1 C2 123.4(5) . . ?
O2 C1 C2 118.2(5) . . ?
C1 C2 C3 116.8(5) . . ?
C1 C2 C4 109.5(5) . . ?
C1 C2 C6 105.5(5) . . ?
C3 C2 C6 105.9(5) . . ?
C4 C2 C3 108.6(5) . . ?
C4 C2 C6 110.5(5) . . ?
O3 C3 C2 123.1(5) . . ?
O4 C3 O3 121.5(6) . . ?
O4 C3 C2 115.4(5) . . ?
C2 C4 H4A 108.9 . . ?
C2 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C2 113.4(6) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C2 114.4(6) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 123.3(6) . . ?
O6 C8 O5 121.2(6) . . ?
O6 C8 C9 115.4(6) . . ?
C8 C9 C10 116.0(5) . . ?
C8 C9 C11 108.0(6) . . ?
C8 C9 C13 107.6(6) . . ?
C10 C9 C11 105.6(5) . . ?
C10 C9 C13 110.1(6) . . ?
C13 C9 C11 109.3(6) . . ?
O7 C10 O8 118.0(5) . . ?
O7 C10 C9 123.3(6) . . ?
O8 C10 C9 118.2(5) . . ?
C9 C11 H11A 107.8 . . ?
C9 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 C9 118.0(7) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
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 . . ?
C9 C13 H13A 109.1 . . ?
C9 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C9 112.6(7) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 119.1 . . ?
N1 C15 C16 121.8(8) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(8) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 C20 118.2(7) . . ?
C18 C17 C20 122.1(8) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(8) . . ?
C19 C18 H18 120.8 . . ?
N1 C19 C18 121.3(8) . . ?
N1 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C17 C20 H20 116.1 . . ?
C20 C20 C17 127.9(12) 7_666 . ?
C20 C20 H20 116.1 7_666 . ?
N2 C21 H21 119.3 . . ?
N2 C21 C22 121.5(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C26 123.4(6) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 C26 119.2(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 123.1(6) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C23 C26 H26 116.8 . . ?
C27 C26 C23 126.3(6) . . ?
C27 C26 H26 116.8 . . ?
C26 C27 H27 117.2 . . ?
C26 C27 C30 125.5(6) . . ?
C30 C27 H27 117.2 . . ?
N3 C28 H28 117.8 . . ?
N3 C28 C29 124.3(6) . . ?
C29 C28 H28 117.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C27 119.2(6) . . ?
C31 C30 C27 123.4(6) . . ?
C31 C30 C29 117.4(6) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
N3 C32 C31 122.5(6) . . ?
N3 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
H9A O9 H9B 104.6 . . ?
H10A O10 H10B 104.5 . . ?
H11C O11 H11D 109.2 . . ?
H11D O11 H11C 109.2 . . ?
H11D O11 H11D 0.0 . . ?
H12D O12 H12E 104.5 . . ?

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 O2 -167.0(4) . . . . ?
Cu1 O1 C1 C2 19.1(8) . . . . ?
Cu1 O3 C3 O4 -159.5(5) . . . . ?
Cu1 O3 C3 C2 19.9(9) . . . . ?
Cu1 O5 C8 O6 -164.7(6) . . . . ?
Cu1 O5 C8 C9 12.0(13) . . . . ?
Cu1 O7 C10 O8 -155.8(4) . . . . ?
Cu1 O7 C10 C9 32.1(8) . . . . ?
Cu1 N3 C28 C29 -176.2(5) 4 . . . ?
Cu1 N3 C32 C31 176.6(5) 4 . . . ?
Cu2 O1 C1 O2 6.4(5) 1_545 . . . ?
Cu2 O1 C1 C2 -167.5(5) 1_545 . . . ?
Cu2 O2 C1 O1 -7.7(6) 1_545 . . . ?
Cu2 O2 C1 C2 166.5(4) 1_545 . . . ?
Cu2 O8 C10 O7 -9.4(6) . . . . ?
Cu2 O8 C10 C9 163.2(5) . . . . ?
Cu2 N1 C15 C16 178.0(5) . . . . ?
Cu2 N1 C19 C18 -178.5(5) . . . . ?
Cu2 N2 C21 C22 -176.2(5) . . . . ?
Cu2 N2 C25 C24 177.5(6) . . . . ?
O1 C1 C2 C3 -22.2(8) . . . . ?
O1 C1 C2 C4 -146.0(6) . . . . ?
O1 C1 C2 C6 95.1(7) . . . . ?
O2 C1 C2 C3 163.9(5) . . . . ?
O2 C1 C2 C4 40.1(7) . . . . ?
O2 C1 C2 C6 -78.8(7) . . . . ?
O5 C8 C9 C10 11.8(11) . . . . ?
O5 C8 C9 C11 -106.5(9) . . . . ?
O5 C8 C9 C13 135.7(8) . . . . ?
O6 C8 C9 C10 -171.3(7) . . . . ?
O6 C8 C9 C11 70.4(9) . . . . ?
O6 C8 C9 C13 -47.4(9) . . . . ?
N1 C15 C16 C17 0.6(11) . . . . ?
N2 C21 C22 C23 -1.3(10) . . . . ?
N3 C28 C29 C30 -0.6(11) . . . . ?
C1 C2 C3 O3 2.8(9) . . . . ?
C1 C2 C3 O4 -177.7(6) . . . . ?
C1 C2 C4 C5 62.0(7) . . . . ?
C1 C2 C6 C7 -67.8(8) . . . . ?
C3 C2 C4 C5 -66.5(7) . . . . ?
C3 C2 C6 C7 56.6(8) . . . . ?
C4 C2 C3 O3 127.1(7) . . . . ?
C4 C2 C3 O4 -53.5(8) . . . . ?
C4 C2 C6 C7 174.0(6) . . . . ?
C6 C2 C3 O3 -114.2(7) . . . . ?
C6 C2 C3 O4 65.2(7) . . . . ?
C6 C2 C4 C5 177.7(6) . . . . ?
C8 C9 C10 O7 -34.9(9) . . . . ?
C8 C9 C10 O8 153.0(6) . . . . ?
C8 C9 C11 C12 57.8(9) . . . . ?
C8 C9 C13 C14 -61.3(8) . . . . ?
C10 C9 C11 C12 -66.9(9) . . . . ?
C10 C9 C13 C14 66.1(8) . . . . ?
C11 C9 C10 O7 84.7(7) . . . . ?
C11 C9 C10 O8 -87.4(7) . . . . ?
C11 C9 C13 C14 -178.3(7) . . . . ?
C13 C9 C10 O7 -157.4(6) . . . . ?
C13 C9 C10 O8 30.4(8) . . . . ?
C13 C9 C11 C12 174.6(7) . . . . ?
C15 N1 C19 C18 0.1(10) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?
C15 C16 C17 C20 -179.4(7) . . . . ?
C16 C17 C18 C19 -0.3(11) . . . . ?
C16 C17 C20 C20 -179.9(11) . . . 7_666 ?
C17 C18 C19 N1 0.4(11) . . . . ?
C18 C17 C20 C20 0.9(16) . . . 7_666 ?
C19 N1 C15 C16 -0.6(10) . . . . ?
C20 C17 C18 C19 178.9(7) . . . . ?
C21 N2 C25 C24 -0.1(11) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C21 C22 C23 C26 -179.5(6) . . . . ?
C22 C23 C24 C25 1.3(11) . . . . ?
C22 C23 C26 C27 -6.4(11) . . . . ?
C23 C24 C25 N2 -1.2(12) . . . . ?
C23 C26 C27 C30 179.2(6) . . . . ?
C24 C23 C26 C27 174.2(7) . . . . ?
C25 N2 C21 C22 1.3(10) . . . . ?
C26 C23 C24 C25 -179.3(7) . . . . ?
C26 C27 C30 C29 172.0(7) . . . . ?
C26 C27 C30 C31 -10.1(11) . . . . ?
C27 C30 C31 C32 -177.6(6) . . . . ?
C28 N3 C32 C31 -0.6(10) . . . . ?
C28 C29 C30 C27 178.0(6) . . . . ?
C28 C29 C30 C31 -0.1(10) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C30 C31 C32 N3 -0.1(11) . . . . ?
C32 N3 C28 C29 0.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.718(6)
2 0.282(6)

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2233548'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H66 Cu4 N8 O21, 3(H2 O)'
_chemical_formula_sum            'C60 H72 Cu4 N8 O24'
_chemical_formula_weight         1543.41
_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           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                   24.8208(14)
_cell_length_b                   19.2806(11)
_cell_length_c                   13.1952(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.6250(10)
_cell_angle_gamma                90
_cell_volume                     6284.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.3373
_exptl_absorpt_correction_T_min  0.2977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0601 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_min         0.824
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11155
_reflns_number_total             18491
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         5.477
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         18491
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+19.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O24-H24B
 0.86 with sigma of 0.02
 O22-H22A
 0.87 with sigma of 0.02
 O19-H19B
 0.87 with sigma of 0.02
 O21-H21B
 0.87 with sigma of 0.02
 O23-H23B
 0.87 with sigma of 0.02
2.a Free rotating group:
 O18(H18A,H18B), O20(H20D,H20E), O22(H23B,H21B,H19B,H22A,H24B,H22B)
2.b Rotating group:
 O17(H17A,H17B), O19(H19A), O21(H21A), O23(H23A), O24(H24A)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C45(H45), C51(H51), C52(H52), C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C19(H19C,H19D,H19E), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.92465(2) 0.25555(2) 0.84805(3) 0.00799(9) Uani 1 1 d . . . . .
Cu2 Cu 0.68553(2) 0.24934(2) 0.56688(3) 0.00970(9) Uani 1 1 d . . . . .
Cu3 Cu 0.44629(2) 0.24567(2) 0.28894(3) 0.01318(10) Uani 1 1 d . . . . .
Cu4 Cu 0.18223(2) 0.24856(2) 0.06734(3) 0.01172(10) Uani 1 1 d . . . . .
O1 O 0.86947(10) 0.20497(12) 0.76266(18) 0.0112(5) Uani 1 1 d . . . . .
O2 O 0.83380(11) 0.15020(14) 0.8890(2) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.79449(11) 0.15779(14) 0.5440(2) 0.0211(6) Uani 1 1 d . . . . .
O4 O 0.73945(10) 0.19736(12) 0.65532(18) 0.0137(5) Uani 1 1 d . . . . .
O5 O 0.63173(10) 0.30047(12) 0.47765(18) 0.0123(5) Uani 1 1 d . . . . .
O6 O 0.57705(11) 0.34638(15) 0.5857(2) 0.0210(6) Uani 1 1 d . . . . .
O7 O 0.50191(11) 0.29664(12) 0.37320(19) 0.0161(5) Uani 1 1 d . . . . .
O8 O 0.53833(12) 0.34420(15) 0.2416(2) 0.0241(6) Uani 1 1 d . . . . .
O9 O 0.37981(11) 0.19681(13) 0.23455(19) 0.0162(5) Uani 1 1 d . . . . .
O10 O 0.34351(12) 0.19777(15) 0.3819(2) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.23281(11) 0.19862(12) 0.16408(19) 0.0166(5) Uani 1 1 d . . . . .
O12 O 0.28758(12) 0.14521(16) 0.0629(2) 0.0255(6) Uani 1 1 d . . . . .
O13 O 0.13097(10) 0.29918(12) -0.02789(18) 0.0133(5) Uani 1 1 d . . . . .
O14 O 0.08163(11) 0.36188(13) 0.07242(19) 0.0165(5) Uani 1 1 d . . . . .
O15 O -0.01011(10) 0.30663(12) -0.09623(18) 0.0106(5) Uani 1 1 d . . . . .
O16 O 0.02364(11) 0.30693(13) -0.24705(19) 0.0179(5) Uani 1 1 d . . . . .
O17 O 0.89499(11) 0.28839(14) 0.99738(19) 0.0177(5) Uani 1 1 d . . . . .
H17A H 0.870161 0.318963 0.986750 0.027 Uiso 1 1 d R U . . .
H17B H 0.920410 0.309405 1.033362 0.027 Uiso 1 1 d R U . . .
O19 O 0.62611(12) 0.24313(14) 0.6985(2) 0.0197(6) Uani 1 1 d D . . . .
H19A H 0.604275 0.208418 0.688148 0.030 Uiso 1 1 d R U . . .
O21 O 0.47519(11) 0.20671(15) 0.1380(2) 0.0218(6) Uani 1 1 d D . . . .
H21A H 0.447555 0.194864 0.096503 0.033 Uiso 1 1 d R U . . .
O23 O 0.11912(12) 0.25631(14) 0.1915(2) 0.0236(6) Uani 1 1 d D . . . .
H23A H 0.095363 0.222506 0.182724 0.035 Uiso 1 1 d R U . . .
O24 O 0.24561(13) 0.24392(15) -0.0621(2) 0.0254(6) Uani 1 1 d D . . . .
H24A H 0.264769 0.282171 -0.061283 0.038 Uiso 1 1 d R U . . .
N1 N 0.89735(12) 0.34372(14) 0.7755(2) 0.0107(6) Uani 1 1 d . . . . .
N2 N 0.84695(12) 0.65795(14) 0.4985(2) 0.0117(6) Uani 1 1 d . . . . .
N3 N 0.96025(12) 0.16551(14) 0.8986(2) 0.0102(6) Uani 1 1 d . . . . .
N4 N 0.71634(12) 0.33826(14) 0.6313(2) 0.0112(6) Uani 1 1 d . . . . .
N5 N 0.78648(12) 0.66052(14) 0.8723(2) 0.0115(6) Uani 1 1 d . . . . .
N6 N 0.41152(13) 0.33602(15) 0.2359(2) 0.0174(7) Uani 1 1 d . . . . .
N7 N 0.34411(12) 0.66037(14) -0.0005(2) 0.0104(6) Uani 1 1 d . . . . .
N8 N 0.47311(13) 0.15709(15) 0.3625(2) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.90416(15) 0.40596(17) 0.8215(3) 0.0129(7) Uani 1 1 d . . . . .
H1 H 0.915390 0.407173 0.892429 0.016 Uiso 1 1 calc R U . . .
C2 C 0.89551(15) 0.46820(17) 0.7701(3) 0.0134(7) Uani 1 1 d . . . . .
H2 H 0.900536 0.510868 0.805751 0.016 Uiso 1 1 calc R U . . .
C3 C 0.87928(15) 0.46811(17) 0.6650(3) 0.0120(7) Uani 1 1 d . . . . .
C4 C 0.87061(16) 0.40369(17) 0.6190(3) 0.0150(7) Uani 1 1 d . . . . .
H4 H 0.858244 0.400984 0.548678 0.018 Uiso 1 1 calc R U . . .
C5 C 0.87994(16) 0.34312(17) 0.6754(3) 0.0152(7) Uani 1 1 d . . . . .
H5 H 0.873806 0.299730 0.642155 0.018 Uiso 1 1 calc R U . . .
C6 C 0.86587(17) 0.65850(17) 0.5975(3) 0.0175(8) Uani 1 1 d . . . . .
H6 H 0.870915 0.701941 0.631094 0.021 Uiso 1 1 calc R U . . .
C7 C 0.87836(17) 0.59850(18) 0.6528(3) 0.0187(8) Uani 1 1 d . . . . .
H7 H 0.892103 0.601376 0.722443 0.022 Uiso 1 1 calc R U . . .
C8 C 0.87066(15) 0.53357(17) 0.6057(3) 0.0120(7) Uani 1 1 d . . . . .
C9 C 0.85295(16) 0.53331(18) 0.5016(3) 0.0160(7) Uani 1 1 d . . . . .
H9 H 0.848349 0.490762 0.465422 0.019 Uiso 1 1 calc R U . . .
C10 C 0.84222(15) 0.59589(17) 0.4519(3) 0.0138(7) Uani 1 1 d . . . . .
H10 H 0.830909 0.594895 0.380978 0.017 Uiso 1 1 calc R U . . .
C11 C 0.98046(16) 0.15849(17) 0.9958(3) 0.0154(7) Uani 1 1 d . . . . .
H11 H 0.983871 0.198641 1.037643 0.019 Uiso 1 1 calc R U . . .
C12 C 0.99672(17) 0.09487(18) 1.0381(3) 0.0178(8) Uani 1 1 d . . . . .
H12 H 1.010610 0.092252 1.107721 0.021 Uiso 1 1 calc R U . . .
C13 C 0.99268(14) 0.03491(16) 0.9787(3) 0.0115(7) Uani 1 1 d . . . . .
C14 C 0.97407(16) 0.04407(18) 0.8764(3) 0.0151(7) Uani 1 1 d . . . . .
H14 H 0.972035 0.005432 0.831519 0.018 Uiso 1 1 calc R U . . .
C15 C 0.95861(15) 0.10877(17) 0.8400(3) 0.0139(7) Uani 1 1 d . . . . .
H15 H 0.946199 0.113323 0.769860 0.017 Uiso 1 1 calc R U . . .
C16 C 0.83805(14) 0.16067(17) 0.7981(3) 0.0123(7) Uani 1 1 d . . . . .
C17 C 0.80581(16) 0.11539(17) 0.7169(3) 0.0167(8) Uani 1 1 d . . . . .
C18 C 0.77869(15) 0.16103(16) 0.6307(3) 0.0126(7) Uani 1 1 d . . . . .
C19 C 0.8452(2) 0.0646(2) 0.6744(4) 0.0337(12) Uani 1 1 d . . . . .
H19C H 0.872794 0.090482 0.641808 0.051 Uiso 1 1 calc R U . . .
H19D H 0.825419 0.034188 0.624225 0.051 Uiso 1 1 calc R U . . .
H19E H 0.862801 0.036457 0.730119 0.051 Uiso 1 1 calc R U . . .
C20 C 0.76103(19) 0.0764(2) 0.7651(4) 0.0348(12) Uani 1 1 d . . . . .
H20A H 0.777114 0.048040 0.821826 0.052 Uiso 1 1 calc R U . . .
H20B H 0.741551 0.046356 0.713922 0.052 Uiso 1 1 calc R U . . .
H20C H 0.735750 0.109795 0.790305 0.052 Uiso 1 1 calc R U . . .
C21 C 0.73446(15) 0.34080(17) 0.7305(3) 0.0138(7) Uani 1 1 d . . . . .
H21 H 0.737135 0.298887 0.768503 0.017 Uiso 1 1 calc R U . . .
C22 C 0.74945(15) 0.40267(17) 0.7795(3) 0.0141(7) Uani 1 1 d . . . . .
H22 H 0.762960 0.402167 0.849389 0.017 Uiso 1 1 calc R U . . .
C23 C 0.74483(14) 0.46525(17) 0.7271(3) 0.0109(7) Uani 1 1 d . . . . .
C24 C 0.72808(16) 0.46150(18) 0.6225(3) 0.0147(7) Uani 1 1 d . . . . .
H24 H 0.725777 0.502484 0.582329 0.018 Uiso 1 1 calc R U . . .
C25 C 0.71495(16) 0.39794(17) 0.5781(3) 0.0145(7) Uani 1 1 d . . . . .
H25 H 0.704497 0.396322 0.506906 0.017 Uiso 1 1 calc R U . . .
C26 C 0.76891(17) 0.65730(18) 0.7731(3) 0.0175(8) Uani 1 1 d . . . . .
H26 H 0.766635 0.699023 0.734608 0.021 Uiso 1 1 calc R U . . .
C27 C 0.75391(17) 0.59556(18) 0.7243(3) 0.0194(8) Uani 1 1 d . . . . .
H27 H 0.741286 0.595875 0.653942 0.023 Uiso 1 1 calc R U . . .
C28 C 0.75722(15) 0.53312(17) 0.7775(3) 0.0114(7) Uani 1 1 d . . . . .
C29 C 0.77348(15) 0.53761(17) 0.8821(3) 0.0138(7) Uani 1 1 d . . . . .
H29 H 0.774851 0.497020 0.923120 0.017 Uiso 1 1 calc R U . . .
C30 C 0.78757(15) 0.60141(17) 0.9258(3) 0.0133(7) Uani 1 1 d . . . . .
H30 H 0.798479 0.603211 0.996772 0.016 Uiso 1 1 calc R U . . .
C31 C 0.59347(14) 0.34016(16) 0.4997(3) 0.0116(7) Uani 1 1 d . . . . .
C32 C 0.56890(15) 0.38369(18) 0.4087(3) 0.0162(7) Uani 1 1 d . . . . .
C33 C 0.53424(15) 0.33731(18) 0.3342(3) 0.0140(7) Uani 1 1 d . . . . .
C34 C 0.53242(19) 0.4403(2) 0.4465(4) 0.0308(11) Uani 1 1 d . . . . .
H34A H 0.503614 0.418761 0.481402 0.046 Uiso 1 1 calc R U . . .
H34B H 0.516320 0.467332 0.388316 0.046 Uiso 1 1 calc R U . . .
H34C H 0.553983 0.470923 0.493803 0.046 Uiso 1 1 calc R U . . .
C35 C 0.61495(19) 0.4170(2) 0.3571(4) 0.0329(11) Uani 1 1 d . . . . .
H35A H 0.635876 0.447544 0.405559 0.049 Uiso 1 1 calc R U . . .
H35B H 0.599869 0.444126 0.298219 0.049 Uiso 1 1 calc R U . . .
H35C H 0.638646 0.380673 0.334412 0.049 Uiso 1 1 calc R U . . .
C36 C 0.41610(16) 0.39563(18) 0.2902(3) 0.0168(8) Uani 1 1 d . . . . .
H36 H 0.429156 0.393335 0.360279 0.020 Uiso 1 1 calc R U . . .
C37 C 0.40260(16) 0.45968(18) 0.2481(3) 0.0166(8) Uani 1 1 d . . . . .
H37 H 0.407015 0.500238 0.288986 0.020 Uiso 1 1 calc R U . . .
C38 C 0.38252(15) 0.46505(17) 0.1460(3) 0.0125(7) Uani 1 1 d . . . . .
C39 C 0.37474(17) 0.40264(18) 0.0927(3) 0.0189(8) Uani 1 1 d . . . . .
H39 H 0.359274 0.403041 0.023974 0.023 Uiso 1 1 calc R U . . .
C40 C 0.38938(16) 0.34031(19) 0.1394(3) 0.0202(8) Uani 1 1 d . . . . .
H40 H 0.383480 0.298711 0.101326 0.024 Uiso 1 1 calc R U . . .
C41 C 0.34490(15) 0.60096(17) -0.0542(3) 0.0137(7) Uani 1 1 d . . . . .
H41 H 0.336398 0.602814 -0.125916 0.016 Uiso 1 1 calc R U . . .
C42 C 0.35755(15) 0.53747(17) -0.0094(3) 0.0146(7) Uani 1 1 d . . . . .
H42 H 0.357204 0.496768 -0.050078 0.018 Uiso 1 1 calc R U . . .
C43 C 0.37083(14) 0.53331(16) 0.0957(3) 0.0112(7) Uani 1 1 d . . . . .
C44 C 0.37326(16) 0.59574(17) 0.1499(3) 0.0143(7) Uani 1 1 d . . . . .
H44 H 0.384364 0.595966 0.220827 0.017 Uiso 1 1 calc R U . . .
C45 C 0.35929(16) 0.65783(18) 0.0992(3) 0.0146(7) Uani 1 1 d . . . . .
H45 H 0.360653 0.699742 0.137252 0.017 Uiso 1 1 calc R U . . .
C46 C 0.34446(15) 0.17929(17) 0.2925(3) 0.0141(7) Uani 1 1 d . . . . .
C47 C 0.30190(15) 0.12663(17) 0.2440(3) 0.0126(7) Uani 1 1 d . . . . .
C48 C 0.27237(15) 0.16003(17) 0.1475(3) 0.0140(7) Uani 1 1 d . . . . .
C49 C 0.26076(17) 0.1073(2) 0.3172(3) 0.0225(8) Uani 1 1 d . . . . .
H49A H 0.279381 0.085689 0.378153 0.034 Uiso 1 1 calc R U . . .
H49B H 0.234448 0.074593 0.284013 0.034 Uiso 1 1 calc R U . . .
H49C H 0.241912 0.149163 0.336787 0.034 Uiso 1 1 calc R U . . .
C50 C 0.33294(16) 0.06227(18) 0.2129(3) 0.0192(8) Uani 1 1 d . . . . .
H50A H 0.359118 0.075983 0.165611 0.029 Uiso 1 1 calc R U . . .
H50B H 0.307368 0.028706 0.179567 0.029 Uiso 1 1 calc R U . . .
H50C H 0.352130 0.041117 0.273604 0.029 Uiso 1 1 calc R U . . .
C51 C 0.46738(16) 0.09531(18) 0.3162(3) 0.0157(7) Uani 1 1 d . . . . .
H51 H 0.455593 0.094046 0.245567 0.019 Uiso 1 1 calc R U . . .
C52 C 0.47789(15) 0.03321(18) 0.3671(3) 0.0141(7) Uani 1 1 d . . . . .
H52 H 0.473538 -0.009406 0.331058 0.017 Uiso 1 1 calc R U . . .
C53 C 0.49490(14) 0.03308(16) 0.4713(3) 0.0104(6) Uani 1 1 d . . . . .
C54 C 0.50236(17) 0.09743(18) 0.5185(3) 0.0171(8) Uani 1 1 d . . . . .
H54 H 0.514875 0.100279 0.588785 0.021 Uiso 1 1 calc R U . . .
C55 C 0.49128(16) 0.15769(18) 0.4617(3) 0.0182(8) Uani 1 1 d . . . . .
H55 H 0.496858 0.201208 0.494858 0.022 Uiso 1 1 calc R U . . .
C56 C 0.09478(14) 0.34399(16) -0.0123(3) 0.0107(6) Uani 1 1 d . . . . .
C57 C 0.06753(14) 0.37714(17) -0.1112(3) 0.0120(7) Uani 1 1 d . . . . .
C58 C 0.02414(14) 0.32539(16) -0.1565(3) 0.0097(6) Uani 1 1 d . . . . .
C59 C 0.10978(15) 0.39154(19) -0.1840(3) 0.0165(7) Uani 1 1 d . . . . .
H59A H 0.136033 0.425295 -0.153337 0.025 Uiso 1 1 calc R U . . .
H59B H 0.092111 0.410307 -0.247861 0.025 Uiso 1 1 calc R U . . .
H59C H 0.128507 0.348339 -0.197924 0.025 Uiso 1 1 calc R U . . .
C60 C 0.03882(16) 0.44479(17) -0.0849(3) 0.0175(8) Uani 1 1 d . . . . .
H60A H 0.014163 0.435291 -0.032979 0.026 Uiso 1 1 calc R U . . .
H60B H 0.018179 0.463035 -0.146296 0.026 Uiso 1 1 calc R U . . .
H60C H 0.065873 0.479045 -0.058822 0.026 Uiso 1 1 calc R U . . .
O18 O 0.98184(11) 0.18839(14) 0.6417(2) 0.0194(6) Uani 1 1 d G . . . .
H18A H 1.008545 0.171567 0.614357 0.029 Uiso 1 1 d G U . . .
H18B H 0.995047 0.222479 0.676746 0.029 Uiso 1 1 d G U . . .
O20 O 0.74545(11) 0.26108(14) 0.4315(2) 0.0196(6) Uani 1 1 d G . . . .
H20D H 0.765886 0.296101 0.426560 0.029 Uiso 1 1 d G U . . .
H20E H 0.763790 0.227852 0.459594 0.029 Uiso 1 1 d G U . . .
O22 O 0.38798(12) 0.31535(15) 0.4914(2) 0.0246(6) Uani 1 1 d DG . . . .
H23B H 0.106576 0.293276 0.157754 0.037 Uiso 1 1 d DG U . . .
H21B H 0.504407 0.187406 0.123243 0.037 Uiso 1 1 d DG U . . .
H19B H 0.609374 0.277156 0.666331 0.037 Uiso 1 1 d DG U . . .
H22A H 0.377435 0.280942 0.452207 0.037 Uiso 1 1 d DG U . . .
H24B H 0.264377 0.212163 -0.025861 0.037 Uiso 1 1 d DG U . . .
H22B H 0.360274 0.329253 0.518775 0.037 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.948(2) . ?
Cu1 O15 1.975(2) 1_656 ?
Cu1 O17 2.260(3) . ?
Cu1 N1 2.035(3) . ?
Cu1 N3 2.031(3) . ?
Cu2 O4 1.962(2) . ?
Cu2 O5 1.958(2) . ?
Cu2 O19 2.389(3) . ?
Cu2 N4 2.030(3) . ?
Cu2 N7 2.031(3) 2_645 ?
Cu3 O7 1.951(3) . ?
Cu3 O9 1.973(3) . ?
Cu3 O21 2.308(3) . ?
Cu3 N6 2.037(3) . ?
Cu3 N8 2.043(3) . ?
Cu4 O11 1.954(2) . ?
Cu4 O13 1.959(2) . ?
Cu4 O23 2.379(3) . ?
Cu4 O24 2.434(3) . ?
Cu4 N2 2.051(3) 2_645 ?
Cu4 N5 2.047(3) 3_666 ?
O1 C16 1.276(4) . ?
O2 C16 1.230(4) . ?
O3 C18 1.247(5) . ?
O4 C18 1.268(4) . ?
O5 C31 1.275(4) . ?
O6 C31 1.248(4) . ?
O7 C33 1.267(5) . ?
O8 C33 1.244(4) . ?
O9 C46 1.265(5) . ?
O10 C46 1.234(4) . ?
O11 C48 1.268(4) . ?
O12 C48 1.246(5) . ?
O13 C56 1.277(4) . ?
O14 C56 1.244(4) . ?
O15 C58 1.272(4) . ?
O16 C58 1.246(4) . ?
O17 H17A 0.8544 . ?
O17 H17B 0.8538 . ?
O19 H19A 0.8635 . ?
O19 H19B 0.8653 . ?
O21 H21A 0.8652 . ?
O21 H21B 0.8544 . ?
O23 H23A 0.8790 . ?
O23 H23B 0.8807 . ?
O24 H24A 0.8770 . ?
O24 H24B 0.8813 . ?
N1 C1 1.348(4) . ?
N1 C5 1.348(4) . ?
N2 C6 1.344(4) . ?
N2 C10 1.346(4) . ?
N3 C11 1.337(4) . ?
N3 C15 1.338(4) . ?
N4 C21 1.342(4) . ?
N4 C25 1.347(4) . ?
N5 C26 1.341(4) . ?
N5 C30 1.339(4) . ?
N6 C36 1.353(5) . ?
N6 C40 1.339(5) . ?
N7 C41 1.348(4) . ?
N7 C45 1.334(4) . ?
N8 C51 1.339(4) . ?
N8 C55 1.343(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C3 C4 1.390(5) . ?
C3 C8 1.489(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(5) . ?
C8 C9 1.402(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(5) . ?
C13 C13 1.490(6) 3_757 ?
C13 C14 1.395(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.544(5) . ?
C17 C18 1.540(5) . ?
C17 C19 1.530(6) . ?
C17 C20 1.531(6) . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 C24 1.404(5) . ?
C23 C28 1.486(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(5) . ?
C28 C29 1.402(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.541(5) . ?
C32 C33 1.530(5) . ?
C32 C34 1.532(6) . ?
C32 C35 1.528(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(5) . ?
C38 C39 1.397(5) . ?
C38 C43 1.489(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.382(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(5) . ?
C43 C44 1.398(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.557(5) . ?
C47 C48 1.546(5) . ?
C47 C49 1.519(5) . ?
C47 C50 1.538(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(5) . ?
C53 C53 1.492(6) 3_656 ?
C53 C54 1.392(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.548(5) . ?
C57 C58 1.545(5) . ?
C57 C59 1.515(5) . ?
C57 C60 1.542(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O18 H18A 0.8498 . ?
O18 H18B 0.8504 . ?
O20 H20D 0.8507 . ?
O20 H20E 0.8499 . ?
O22 H22A 0.8659 . ?
O22 H22B 0.8509 . ?

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 O15 165.82(11) . 1_656 ?
O1 Cu1 O17 111.96(10) . . ?
O1 Cu1 N1 87.89(10) . . ?
O1 Cu1 N3 91.19(10) . . ?
O15 Cu1 O17 82.01(10) 1_656 . ?
O15 Cu1 N1 88.95(11) 1_656 . ?
O15 Cu1 N3 89.39(10) 1_656 . ?
N1 Cu1 O17 93.12(11) . . ?
N3 Cu1 O17 96.98(11) . . ?
N3 Cu1 N1 169.44(12) . . ?
O4 Cu2 O19 88.61(10) . . ?
O4 Cu2 N4 88.58(11) . . ?
O4 Cu2 N7 91.26(10) . 2_645 ?
O5 Cu2 O4 179.43(10) . . ?
O5 Cu2 O19 91.68(10) . . ?
O5 Cu2 N4 91.92(11) . . ?
O5 Cu2 N7 88.23(10) . 2_645 ?
N4 Cu2 O19 88.39(11) . . ?
N4 Cu2 N7 178.87(13) . 2_645 ?
N7 Cu2 O19 92.73(11) 2_645 . ?
O7 Cu3 O9 165.35(12) . . ?
O7 Cu3 O21 113.17(11) . . ?
O7 Cu3 N6 90.99(11) . . ?
O7 Cu3 N8 88.34(11) . . ?
O9 Cu3 O21 81.39(11) . . ?
O9 Cu3 N6 88.41(11) . . ?
O9 Cu3 N8 89.74(11) . . ?
N6 Cu3 O21 97.99(12) . . ?
N6 Cu3 N8 170.11(14) . . ?
N8 Cu3 O21 91.34(12) . . ?
O11 Cu4 O13 179.12(12) . . ?
O11 Cu4 O23 90.31(11) . . ?
O11 Cu4 O24 91.27(11) . . ?
O11 Cu4 N2 91.99(11) . 2_645 ?
O11 Cu4 N5 88.45(11) . 3_666 ?
O13 Cu4 O23 88.87(11) . . ?
O13 Cu4 O24 89.54(10) . . ?
O13 Cu4 N2 88.42(10) . 2_645 ?
O13 Cu4 N5 91.17(10) . 3_666 ?
O23 Cu4 O24 178.22(10) . . ?
N2 Cu4 O23 96.68(11) 2_645 . ?
N2 Cu4 O24 84.09(11) 2_645 . ?
N5 Cu4 O23 85.91(11) 3_666 . ?
N5 Cu4 O24 93.30(11) 3_666 . ?
N5 Cu4 N2 177.37(13) 3_666 2_645 ?
C16 O1 Cu1 122.9(2) . . ?
C18 O4 Cu2 128.8(2) . . ?
C31 O5 Cu2 130.1(2) . . ?
C33 O7 Cu3 121.4(2) . . ?
C46 O9 Cu3 120.8(2) . . ?
C48 O11 Cu4 129.4(2) . . ?
C56 O13 Cu4 131.0(2) . . ?
C58 O15 Cu1 118.9(2) . 1_454 ?
Cu1 O17 H17A 110.0 . . ?
Cu1 O17 H17B 109.4 . . ?
H17A O17 H17B 104.2 . . ?
Cu2 O19 H19A 110.3 . . ?
Cu2 O19 H19B 84.6 . . ?
H19A O19 H19B 104.3 . . ?
Cu3 O21 H21A 109.7 . . ?
Cu3 O21 H21B 132.9 . . ?
H21A O21 H21B 112.3 . . ?
Cu4 O23 H23A 110.0 . . ?
Cu4 O23 H23B 85.8 . . ?
H23A O23 H23B 109.5 . . ?
Cu4 O24 H24A 110.4 . . ?
Cu4 O24 H24B 89.4 . . ?
H24A O24 H24B 108.7 . . ?
C1 N1 Cu1 120.7(2) . . ?
C1 N1 C5 117.6(3) . . ?
C5 N1 Cu1 120.9(2) . . ?
C6 N2 Cu4 118.7(2) . 2_655 ?
C6 N2 C10 117.3(3) . . ?
C10 N2 Cu4 123.5(2) . 2_655 ?
C11 N3 Cu1 120.8(2) . . ?
C11 N3 C15 117.3(3) . . ?
C15 N3 Cu1 121.4(2) . . ?
C21 N4 Cu2 121.1(2) . . ?
C21 N4 C25 117.8(3) . . ?
C25 N4 Cu2 120.9(2) . . ?
C26 N5 Cu4 119.6(2) . 3_666 ?
C30 N5 Cu4 122.5(2) . 3_666 ?
C30 N5 C26 117.6(3) . . ?
C36 N6 Cu3 122.2(2) . . ?
C40 N6 Cu3 120.0(3) . . ?
C40 N6 C36 117.2(3) . . ?
C41 N7 Cu2 121.0(2) . 2_655 ?
C45 N7 Cu2 120.8(2) . 2_655 ?
C45 N7 C41 118.0(3) . . ?
C51 N8 Cu3 120.8(2) . . ?
C51 N8 C55 117.5(3) . . ?
C55 N8 Cu3 121.2(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C8 122.0(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C8 121.3(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 H6 118.5 . . ?
N2 C6 C7 122.9(3) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 121.2(3) . . ?
C9 C8 C3 121.8(3) . . ?
C9 C8 C7 117.0(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 H11 118.6 . . ?
N3 C11 C12 122.8(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C13 122.4(4) . 3_757 ?
C14 C13 C12 116.0(3) . . ?
C14 C13 C13 121.7(4) . 3_757 ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 123.1(3) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
O1 C16 C17 114.7(3) . . ?
O2 C16 O1 125.5(3) . . ?
O2 C16 C17 119.7(3) . . ?
C18 C17 C16 110.4(3) . . ?
C19 C17 C16 108.0(3) . . ?
C19 C17 C18 110.2(3) . . ?
C19 C17 C20 110.7(4) . . ?
C20 C17 C16 109.7(3) . . ?
C20 C17 C18 107.8(3) . . ?
O3 C18 O4 125.6(3) . . ?
O3 C18 C17 119.7(3) . . ?
O4 C18 C17 114.7(3) . . ?
C17 C19 H19C 109.5 . . ?
C17 C19 H19D 109.5 . . ?
C17 C19 H19E 109.5 . . ?
H19C C19 H19D 109.5 . . ?
H19C C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21 118.9 . . ?
N4 C21 C22 122.3(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 116.5(3) . . ?
C22 C23 C28 122.6(3) . . ?
C24 C23 C28 120.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 122.9(3) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N5 C26 H26 118.6 . . ?
N5 C26 C27 122.7(3) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 122.4(3) . . ?
C27 C28 C29 116.1(3) . . ?
C29 C28 C23 121.5(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
N5 C30 C29 123.0(3) . . ?
N5 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
O5 C31 C32 113.3(3) . . ?
O6 C31 O5 125.6(3) . . ?
O6 C31 C32 121.1(3) . . ?
C33 C32 C31 109.7(3) . . ?
C33 C32 C34 108.2(3) . . ?
C34 C32 C31 109.6(3) . . ?
C35 C32 C31 108.7(3) . . ?
C35 C32 C33 110.9(3) . . ?
C35 C32 C34 109.7(3) . . ?
O7 C33 C32 116.1(3) . . ?
O8 C33 O7 125.5(3) . . ?
O8 C33 C32 118.3(3) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36 118.6 . . ?
N6 C36 C37 122.8(3) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 116.1(3) . . ?
C37 C38 C43 122.1(3) . . ?
C39 C38 C43 121.8(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
N6 C40 C39 122.8(3) . . ?
N6 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N7 C41 H41 118.6 . . ?
N7 C41 C42 122.9(3) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 120.6(3) . . ?
C42 C43 C44 116.9(3) . . ?
C44 C43 C38 122.5(3) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
N7 C45 C44 122.4(3) . . ?
N7 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
O9 C46 C47 114.1(3) . . ?
O10 C46 O9 125.5(3) . . ?
O10 C46 C47 120.3(3) . . ?
C48 C47 C46 108.3(3) . . ?
C49 C47 C46 111.7(3) . . ?
C49 C47 C48 109.4(3) . . ?
C49 C47 C50 111.0(3) . . ?
C50 C47 C46 107.4(3) . . ?
C50 C47 C48 109.0(3) . . ?
O11 C48 C47 114.5(3) . . ?
O12 C48 O11 126.6(3) . . ?
O12 C48 C47 118.8(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C51 H51 118.6 . . ?
N8 C51 C52 122.8(3) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C53 121.3(4) . 3_656 ?
C54 C53 C52 116.9(3) . . ?
C54 C53 C53 121.8(4) . 3_656 ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
N8 C55 C54 123.1(3) . . ?
N8 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
O13 C56 C57 113.6(3) . . ?
O14 C56 O13 125.6(3) . . ?
O14 C56 C57 120.8(3) . . ?
C58 C57 C56 106.8(3) . . ?
C59 C57 C56 109.7(3) . . ?
C59 C57 C58 111.9(3) . . ?
C59 C57 C60 110.6(3) . . ?
C60 C57 C56 109.4(3) . . ?
C60 C57 C58 108.3(3) . . ?
O15 C58 C57 115.2(3) . . ?
O16 C58 O15 125.0(3) . . ?
O16 C58 C57 119.8(3) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H18A O18 H18B 104.5 . . ?
H20D O20 H20E 109.5 . . ?
H22A O22 H22B 106.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C16 O2 9.1(5) . . . . ?
Cu1 O1 C16 C17 -167.6(2) . . . . ?
Cu1 O15 C58 O16 -9.4(4) 1_454 . . . ?
Cu1 O15 C58 C57 168.3(2) 1_454 . . . ?
Cu1 N1 C1 C2 167.9(3) . . . . ?
Cu1 N1 C5 C4 -167.7(3) . . . . ?
Cu1 N3 C11 C12 168.7(3) . . . . ?
Cu1 N3 C15 C14 -168.8(3) . . . . ?
Cu2 O4 C18 O3 8.9(5) . . . . ?
Cu2 O4 C18 C17 -167.9(2) . . . . ?
Cu2 O5 C31 O6 -11.9(5) . . . . ?
Cu2 O5 C31 C32 166.3(2) . . . . ?
Cu2 N4 C21 C22 -171.8(3) . . . . ?
Cu2 N4 C25 C24 170.3(3) . . . . ?
Cu2 N7 C41 C42 -170.7(3) 2_655 . . . ?
Cu2 N7 C45 C44 171.6(3) 2_655 . . . ?
Cu3 O7 C33 O8 -7.7(5) . . . . ?
Cu3 O7 C33 C32 169.4(2) . . . . ?
Cu3 O9 C46 O10 10.1(5) . . . . ?
Cu3 O9 C46 C47 -166.2(2) . . . . ?
Cu3 N6 C36 C37 166.4(3) . . . . ?
Cu3 N6 C40 C39 -167.0(3) . . . . ?
Cu3 N8 C51 C52 -170.7(3) . . . . ?
Cu3 N8 C55 C54 170.2(3) . . . . ?
Cu4 O11 C48 O12 -0.3(5) . . . . ?
Cu4 O11 C48 C47 -177.5(2) . . . . ?
Cu4 O13 C56 O14 -5.6(5) . . . . ?
Cu4 O13 C56 C57 173.4(2) . . . . ?
Cu4 N2 C6 C7 169.5(3) 2_655 . . . ?
Cu4 N2 C10 C9 -168.0(3) 2_655 . . . ?
Cu4 N5 C26 C27 171.3(3) 3_666 . . . ?
Cu4 N5 C30 C29 -170.8(3) 3_666 . . . ?
O1 C16 C17 C18 -48.8(4) . . . . ?
O1 C16 C17 C19 71.7(4) . . . . ?
O1 C16 C17 C20 -167.5(3) . . . . ?
O2 C16 C17 C18 134.2(4) . . . . ?
O2 C16 C17 C19 -105.2(4) . . . . ?
O2 C16 C17 C20 15.6(5) . . . . ?
O5 C31 C32 C33 73.5(4) . . . . ?
O5 C31 C32 C34 -167.9(3) . . . . ?
O5 C31 C32 C35 -48.0(4) . . . . ?
O6 C31 C32 C33 -108.3(4) . . . . ?
O6 C31 C32 C34 10.4(5) . . . . ?
O6 C31 C32 C35 130.3(4) . . . . ?
O9 C46 C47 C48 -59.7(4) . . . . ?
O9 C46 C47 C49 179.7(3) . . . . ?
O9 C46 C47 C50 57.9(4) . . . . ?
O10 C46 C47 C48 123.8(4) . . . . ?
O10 C46 C47 C49 3.3(5) . . . . ?
O10 C46 C47 C50 -118.6(4) . . . . ?
O13 C56 C57 C58 80.8(4) . . . . ?
O13 C56 C57 C59 -40.7(4) . . . . ?
O13 C56 C57 C60 -162.2(3) . . . . ?
O14 C56 C57 C58 -100.1(4) . . . . ?
O14 C56 C57 C59 138.4(3) . . . . ?
O14 C56 C57 C60 16.9(4) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N2 C6 C7 C8 -0.9(7) . . . . ?
N3 C11 C12 C13 0.5(6) . . . . ?
N4 C21 C22 C23 1.6(6) . . . . ?
N5 C26 C27 C28 -0.8(7) . . . . ?
N6 C36 C37 C38 1.0(6) . . . . ?
N7 C41 C42 C43 -0.7(6) . . . . ?
N8 C51 C52 C53 0.5(6) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
C1 C2 C3 C4 2.6(6) . . . . ?
C1 C2 C3 C8 -178.6(4) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C2 C3 C8 C7 -0.1(6) . . . . ?
C2 C3 C8 C9 -178.1(4) . . . . ?
C3 C4 C5 N1 0.2(6) . . . . ?
C3 C8 C9 C10 175.8(4) . . . . ?
C4 C3 C8 C7 178.7(4) . . . . ?
C4 C3 C8 C9 0.7(6) . . . . ?
C5 N1 C1 C2 -1.8(6) . . . . ?
C6 N2 C10 C9 3.6(6) . . . . ?
C6 C7 C8 C3 -174.8(4) . . . . ?
C6 C7 C8 C9 3.2(6) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C8 C3 C4 C5 178.7(4) . . . . ?
C8 C9 C10 N2 -1.2(6) . . . . ?
C10 N2 C6 C7 -2.6(6) . . . . ?
C11 N3 C15 C14 3.3(6) . . . . ?
C11 C12 C13 C13 -177.4(4) . . . 3_757 ?
C11 C12 C13 C14 2.7(6) . . . . ?
C12 C13 C14 C15 -2.8(6) . . . . ?
C13 C13 C14 C15 177.2(4) 3_757 . . . ?
C13 C14 C15 N3 -0.1(6) . . . . ?
C15 N3 C11 C12 -3.5(6) . . . . ?
C16 C17 C18 O3 112.0(4) . . . . ?
C16 C17 C18 O4 -71.0(4) . . . . ?
C19 C17 C18 O3 -7.3(5) . . . . ?
C19 C17 C18 O4 169.7(3) . . . . ?
C20 C17 C18 O3 -128.2(4) . . . . ?
C20 C17 C18 O4 48.8(4) . . . . ?
C21 N4 C25 C24 -4.1(6) . . . . ?
C21 C22 C23 C24 -4.2(6) . . . . ?
C21 C22 C23 C28 176.3(4) . . . . ?
C22 C23 C24 C25 2.8(6) . . . . ?
C22 C23 C28 C27 178.3(4) . . . . ?
C22 C23 C28 C29 -1.2(6) . . . . ?
C23 C24 C25 N4 1.4(6) . . . . ?
C23 C28 C29 C30 176.5(4) . . . . ?
C24 C23 C28 C27 -1.2(6) . . . . ?
C24 C23 C28 C29 179.4(4) . . . . ?
C25 N4 C21 C22 2.6(6) . . . . ?
C26 N5 C30 C29 2.6(6) . . . . ?
C26 C27 C28 C23 -176.2(4) . . . . ?
C26 C27 C28 C29 3.3(6) . . . . ?
C27 C28 C29 C30 -3.0(6) . . . . ?
C28 C23 C24 C25 -177.7(4) . . . . ?
C28 C29 C30 N5 0.0(6) . . . . ?
C30 N5 C26 C27 -2.3(6) . . . . ?
C31 C32 C33 O7 46.4(4) . . . . ?
C31 C32 C33 O8 -136.4(4) . . . . ?
C34 C32 C33 O7 -73.2(4) . . . . ?
C34 C32 C33 O8 104.1(4) . . . . ?
C35 C32 C33 O7 166.4(3) . . . . ?
C35 C32 C33 O8 -16.3(5) . . . . ?
C36 N6 C40 C39 4.3(6) . . . . ?
C36 C37 C38 C39 3.1(6) . . . . ?
C36 C37 C38 C43 -175.9(4) . . . . ?
C37 C38 C39 C40 -3.5(6) . . . . ?
C37 C38 C43 C42 171.6(4) . . . . ?
C37 C38 C43 C44 -7.5(6) . . . . ?
C38 C39 C40 N6 -0.2(7) . . . . ?
C38 C43 C44 C45 -176.9(4) . . . . ?
C39 C38 C43 C42 -7.4(6) . . . . ?
C39 C38 C43 C44 173.5(4) . . . . ?
C40 N6 C36 C37 -4.7(6) . . . . ?
C41 N7 C45 C44 -3.1(6) . . . . ?
C41 C42 C43 C38 177.6(4) . . . . ?
C41 C42 C43 C44 -3.2(6) . . . . ?
C42 C43 C44 C45 4.0(6) . . . . ?
C43 C38 C39 C40 175.6(4) . . . . ?
C43 C44 C45 N7 -0.9(6) . . . . ?
C45 N7 C41 C42 4.0(6) . . . . ?
C46 C47 C48 O11 -84.8(4) . . . . ?
C46 C47 C48 O12 97.8(4) . . . . ?
C49 C47 C48 O11 37.2(4) . . . . ?
C49 C47 C48 O12 -140.2(3) . . . . ?
C50 C47 C48 O11 158.7(3) . . . . ?
C50 C47 C48 O12 -18.7(4) . . . . ?
C51 N8 C55 C54 -2.4(6) . . . . ?
C51 C52 C53 C53 178.3(4) . . . 3_656 ?
C51 C52 C53 C54 -2.3(6) . . . . ?
C52 C53 C54 C55 1.8(6) . . . . ?
C53 C53 C54 C55 -178.8(4) 3_656 . . . ?
C53 C54 C55 N8 0.5(6) . . . . ?
C55 N8 C51 C52 1.8(6) . . . . ?
C56 C57 C58 O15 54.4(4) . . . . ?
C56 C57 C58 O16 -127.8(3) . . . . ?
C59 C57 C58 O15 174.5(3) . . . . ?
C59 C57 C58 O16 -7.7(4) . . . . ?
C60 C57 C58 O15 -63.4(4) . . . . ?
C60 C57 C58 O16 114.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT097_3                   
;
PROBLEM: 
RESPONSE: see above.
;
_vrf_PLAT971_3                   
;
PROBLEM: 
RESPONSE: High residual density is due to absorption effects which could not be 
completely corrected.
;
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2233554'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Cu N2 O4, 0.125(H4 O2)'
_chemical_formula_sum            'C18 H18.50 Cu N2 O4.25'
_chemical_formula_weight         394.39
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.296(6)
_cell_length_b                   13.349(8)
_cell_length_c                   14.339(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1779.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    736
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.7733.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1842
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.311
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1082
_reflns_number_total             2757
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2293
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C11A-C12A
 1.3 with sigma of 0.02
 C8A-C11A
 2.5 with sigma of 0.02
 C8A-C10A = C11A-C10A
 1.5 with sigma of 0.02
 C10B-C8B
 1.5 with sigma of 0.02
 C12B-C11B
 1.28 with sigma of 0.02
 C11B-C10B
 1.5 with sigma of 0.02
 C9-C8B
 1.5 with sigma of 0.02
 C8B-C7
 1.5 with sigma of 0.02
 C6B-C3B \\sim C3A-C6A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uiso(C6B) = Uiso(C6A) = Uiso(C3A) = Uiso(C3B)
Uiso(C4B) = Uiso(C4A)
Uiso(C5A) = Uiso(C5B)
Uiso(C1B) = Uiso(C1A)
Uiso(C2B) = Uiso(C2A)
Uiso(C8A) = Uiso(C8B)
3. Others
 Fixed Sof: C1B(0.5) H1B(0.5) C2B(0.5) H2B(0.5) C3B(0.5) C4B(0.5) H4B(0.5)
 C5A(0.5) H5A(0.5) C6B(0.5) C10A(0.3333) H10A(0.3333) H10B(0.3333) C11A(0.3333)
 H11A(0.3333) C12A(0.3333) H12A(0.3333) H12B(0.3333) C1A(0.5) H1A(0.5) C5B(0.5)
 H5B(0.5) C4A(0.5) H4A(0.5) C3A(0.5) C2A(0.5) H2A(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) C10B(0.1667) H10C(0.1667) H10D(0.1667) C11B(0.1667) H11B(0.1667)
 C12B(0.1667) H12C(0.1667) H12D(0.1667) O5(0.125) H5D(0.125) H5C(0.125)
 C8A(0.3333) H8A(0.3333) C8B(0.1667) H8B(0.1667)
 Fixed Uiso: C10A(0.08) C11A(0.08) C12A(0.08) C11B(0.08) C12B(0.08)
4.a Riding coordinates:
 C6B(H6BA,H6BB), C6A(H6AA,H6AB), O5(H5D,H5C)
4.b Ternary CH refined with riding coordinates:
 C8A(H8A), C8B(H8B)
4.c Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D)
4.d Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C2B(H2B), C4B(H4B), C5A(H5A), C11A(H11A), C1A(H1A), C5B(H5B),
 C4A(H4A), C2A(H2A), C11B(H11B)
4.e Fitted hexagon refined as free rotating group:
 C1A(N1,C5B,C4A,C3A,C2A)
4.f X=CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D)
;
_atom_sites_solution_hydrogens   mixed
_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 0.88267(13) 0.250000 0.69371(10) 0.0395(4) Uani 1 2 d S T P A .
O1 O 0.8562(9) 0.250000 0.5584(5) 0.053(2) Uani 1 2 d S T P A .
O2 O 0.7386(11) 0.250000 0.4257(8) 0.101(4) Uani 1 2 d S T P . .
O3 O 0.6551(7) 0.250000 0.7173(5) 0.048(2) Uani 1 2 d S T P A .
O4 O 0.4277(7) 0.250000 0.6721(4) 0.0415(18) Uani 1 2 d S T P . .
C7 C 0.7398(14) 0.250000 0.5116(9) 0.054(3) Uani 1 2 d DS T P . .
C9 C 0.5598(13) 0.250000 0.6544(9) 0.057(3) Uani 1 2 d DS T P . .
C1B C 0.865(2) 0.4550(14) 0.7662(14) 0.069(4) Uiso 0.5 1 d . . P A 1
H1B H 0.828792 0.419424 0.818664 0.083 Uiso 0.5 1 calc R U P A 1
C2B C 0.873(2) 0.5620(15) 0.7724(14) 0.078(4) Uiso 0.5 1 d . . P A 1
H2B H 0.821924 0.598119 0.818737 0.094 Uiso 0.5 1 calc R U P A 1
C3B C 0.958(2) 0.6095(13) 0.7099(14) 0.071(3) Uiso 0.5 1 d D . P A 1
C4B C 1.0207(19) 0.5539(14) 0.6458(13) 0.060(4) Uiso 0.5 1 d . . P A 1
H4B H 1.082272 0.583537 0.600718 0.072 Uiso 0.5 1 calc R U P A 1
C5A C 0.996(2) 0.4525(14) 0.6453(13) 0.060(3) Uiso 0.5 1 d . . P A 1
H5A H 1.057199 0.415074 0.605415 0.073 Uiso 0.5 1 calc R U P A 1
C6B C 0.9714(16) 0.7257(12) 0.7155(12) 0.071(3) Uiso 0.5 1 d D . P A 1
H6BA H 1.034076 0.750013 0.666793 0.106 Uiso 1 2 d R U P A 1
H6BB H 1.010606 0.750013 0.774983 0.106 Uiso 1 2 d R U P A 1
C10A C 0.521(3) 0.1291(17) 0.512(2) 0.080 Uiso 0.3333 1 d D U P B -1
H10A H 0.420782 0.123308 0.534146 0.096 Uiso 0.3333 1 calc R U P B -1
H10B H 0.519562 0.128795 0.442685 0.096 Uiso 0.3333 1 calc R U P B -1
C11A C 0.607(3) 0.0421(15) 0.546(2) 0.080 Uiso 0.3333 1 d D U P B -1
H11A H 0.642296 0.052569 0.607231 0.096 Uiso 0.3333 1 calc R U P B -1
C12A C 0.644(3) -0.0443(19) 0.513(2) 0.080 Uiso 0.3333 1 d D U P B -1
H12A H 0.614619 -0.063453 0.451818 0.096 Uiso 0.3333 1 calc R U P B -1
H12B H 0.700876 -0.088534 0.549262 0.096 Uiso 0.3333 1 calc R U P B -1
C1A C 0.8160(9) 0.4593(6) 0.7458(6) 0.069(4) Uiso 0.5 1 d G . P A 2
H1A H 0.759251 0.428628 0.792894 0.083 Uiso 0.5 1 calc R U P A 2
N1 N 0.9042(6) 0.4009(4) 0.6894(5) 0.0527(17) Uani 1 1 d G . . . .
C5B C 0.9873(9) 0.4457(6) 0.6205(6) 0.060(3) Uiso 0.5 1 d G . P A 2
H5B H 1.047615 0.405784 0.581972 0.073 Uiso 0.5 1 calc R U P A 2
C4A C 0.9823(13) 0.5489(6) 0.6079(7) 0.060(4) Uiso 0.5 1 d G . P A 2
H4A H 1.039054 0.579491 0.560748 0.072 Uiso 0.5 1 calc R U P A 2
C3A C 0.8941(14) 0.6072(4) 0.6642(9) 0.071(3) Uiso 0.5 1 d DG . P A 2
C2A C 0.8110(13) 0.5624(6) 0.7332(8) 0.078(4) Uiso 0.5 1 d G . P A 2
H2A H 0.750690 0.602339 0.771670 0.094 Uiso 0.5 1 calc R U P A 2
C6A C 0.8744(18) 0.7224(11) 0.6485(11) 0.071(3) Uiso 0.5 1 d D . P A 2
H6AA H 0.937908 0.741306 0.598641 0.106 Uiso 0.5 1 d R U P A 2
H6AB H 0.776668 0.734596 0.630061 0.106 Uiso 0.5 1 d R U P A 2
C10B C 0.485(5) 0.180(4) 0.499(3) 0.061(14) Uiso 0.1667 1 d D . P C -2
H10C H 0.398944 0.162373 0.535739 0.073 Uiso 0.1667 1 calc R U P C -2
H10D H 0.462883 0.240010 0.460705 0.073 Uiso 0.1667 1 calc R U P C -2
C11B C 0.529(6) 0.094(4) 0.437(4) 0.080 Uiso 0.1667 1 d D U P C -2
H11B H 0.613866 0.097888 0.400331 0.096 Uiso 0.1667 1 calc R U P C -2
C12B C 0.451(6) 0.016(4) 0.434(4) 0.080 Uiso 0.1667 1 d D U P C -2
H12C H 0.366547 0.011522 0.470810 0.096 Uiso 0.1667 1 calc R U P C -2
H12D H 0.478370 -0.039067 0.395350 0.096 Uiso 0.1667 1 calc R U P C -2
O5 O 1.180(3) 0.250000 0.550(2) 0.064(9) Uani 0.25 2 d S T P . .
H5D H 1.187744 0.250000 0.609432 0.096 Uiso 0.25 2 d R U P . .
H5C H 1.101664 0.280350 0.537862 0.096 Uiso 0.125 1 d R U P . .
C8A C 0.586(2) 0.2269(14) 0.5461(15) 0.055(6) Uiso 0.3333 1 d D . P B -1
H8A H 0.526147 0.278933 0.514097 0.065 Uiso 0.3333 1 calc R U P B -1
C8B C 0.613(3) 0.201(3) 0.564(2) 0.055(6) Uiso 0.1667 1 d D . P C -2
H8B H 0.648457 0.133806 0.582536 0.065 Uiso 0.1667 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.955(8) . ?
Cu1 O3 2.142(7) . ?
Cu1 O4 1.969(7) 6_657 ?
Cu1 N1 2.025(6) 7_565 ?
Cu1 N1 2.025(5) . ?
O1 C7 1.273(14) . ?
O2 C7 1.232(14) . ?
O3 C9 1.265(13) . ?
O4 C9 1.254(13) . ?
C7 C8A 1.55(2) . ?
C7 C8B 1.540(19) . ?
C9 C8A 1.60(2) . ?
C9 C8B 1.536(19) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.43(2) . ?
C1B N1 1.37(2) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.35(2) . ?
C3B C4B 1.32(2) . ?
C3B C6B 1.559(18) . ?
C4B H4B 0.9500 . ?
C4B C5A 1.37(2) . ?
C5A H5A 0.9500 . ?
C5A N1 1.264(19) . ?
C6B H6BA 0.9661 . ?
C6B H6BB 0.9823 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.490(18) . ?
C10A C8A 1.520(18) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.296(18) . ?
C12A H12A 0.9500 . ?
C12A H12B 0.9500 . ?
C1A H1A 0.9500 . ?
C1A N1 1.3900 . ?
C1A C2A 1.3900 . ?
N1 C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A C6A 1.565(15) . ?
C2A H2A 0.9500 . ?
C6A H6AA 0.9602 . ?
C6A H6AB 0.9600 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.51(2) . ?
C10B C8B 1.530(19) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.27(2) . ?
C12B H12C 0.9500 . ?
C12B H12D 0.9500 . ?
O5 H5D 0.8500 . ?
O5 H5D 0.8500 . ?
O5 H5C 0.8502 7_565 ?
O5 H5C 0.8502 . ?
C8A H8A 1.0000 . ?
C8B H8B 1.0000 . ?

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 O3 91.9(3) . . ?
O1 Cu1 O4 175.0(3) . 6_657 ?
O1 Cu1 N1 89.0(8) . 7_565 ?
O1 Cu1 N1 89.0(2) . . ?
O4 Cu1 O3 93.2(3) 6_657 . ?
O4 Cu1 N1 90.5(2) 6_657 . ?
O4 Cu1 N1 90.5(8) 6_657 7_565 ?
N1 Cu1 O3 95.89(17) . . ?
N1 Cu1 O3 95.9(7) 7_565 . ?
N1 Cu1 N1 168.1(8) . 7_565 ?
C7 O1 Cu1 129.1(7) . . ?
C9 O3 Cu1 125.4(7) . . ?
C9 O4 Cu1 114.0(7) . 6_557 ?
O1 C7 C8A 128.2(13) . . ?
O1 C7 C8B 113.4(18) . . ?
O2 C7 O1 122.4(12) . . ?
O2 C7 C8A 108.1(13) . . ?
O2 C7 C8B 118.4(16) . . ?
O3 C9 C8A 125.9(12) . . ?
O3 C9 C8B 112.4(17) . . ?
O4 C9 O3 122.8(11) . . ?
O4 C9 C8A 110.1(12) . . ?
O4 C9 C8B 119.0(15) . . ?
C2B C1B H1B 117.9 . . ?
N1 C1B H1B 117.9 . . ?
N1 C1B C2B 124.1(18) . . ?
C1B C2B H2B 121.3 . . ?
C3B C2B C1B 117.4(19) . . ?
C3B C2B H2B 121.3 . . ?
C2B C3B C6B 118.7(18) . . ?
C4B C3B C2B 117.2(18) . . ?
C4B C3B C6B 124.0(18) . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5A 118.9(19) . . ?
C5A C4B H4B 120.6 . . ?
C4B C5A H5A 114.8 . . ?
N1 C5A C4B 130.4(18) . . ?
N1 C5A H5A 114.8 . . ?
C3B C6B H6BA 110.3 . . ?
C3B C6B H6BB 113.8 . . ?
H6BA C6B H6BB 107.0 . . ?
H10A C10A H10B 108.1 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
C11A C10A C8A 110.6(16) . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C10A C11A H11A 112.1 . . ?
C12A C11A C10A 136(3) . . ?
C12A C11A H11A 112.1 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A H12B 120.0 . . ?
H12A C12A H12B 120.0 . . ?
N1 C1A H1A 120.0 . . ?
N1 C1A C2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1B N1 Cu1 118.3(9) . . ?
C5A N1 Cu1 128.6(10) . . ?
C5A N1 C1B 107.3(14) . . ?
C1A N1 Cu1 118.8(4) . . ?
C5B N1 Cu1 120.3(4) . . ?
C5B N1 C1A 120.0 . . ?
N1 C5B H5B 120.0 . . ?
N1 C5B C4A 120.0 . . ?
C4A C5B H5B 120.0 . . ?
C5B C4A H4A 120.0 . . ?
C3A C4A C5B 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A C6A 122.4(10) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C6A 117.4(10) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C3A C6A H6AA 107.1 . . ?
C3A C6A H6AB 108.4 . . ?
H6AA C6A H6AB 109.5 . . ?
H10C C10B H10D 108.6 . . ?
C11B C10B H10C 110.4 . . ?
C11B C10B H10D 110.4 . . ?
C11B C10B C8B 107(3) . . ?
C8B C10B H10C 110.4 . . ?
C8B C10B H10D 110.4 . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B C10B 120(5) . . ?
C12B C11B H11B 120.2 . . ?
C11B C12B H12C 120.0 . . ?
C11B C12B H12D 120.0 . . ?
H12C C12B H12D 120.0 . . ?
H5D O5 H5D 0.0 . . ?
H5D O5 H5C 106.6 . 7_565 ?
H5D O5 H5C 106.6 . . ?
H5D O5 H5C 106.6 . . ?
H5D O5 H5C 106.6 . 7_565 ?
H5C O5 H5C 56.9 . 7_565 ?
C7 C8A C9 114.3(14) . . ?
C7 C8A H8A 103.2 . . ?
C9 C8A H8A 103.2 . . ?
C10A C8A C7 115.7(18) . . ?
C10A C8A C9 114.9(18) . . ?
C10A C8A H8A 103.2 . . ?
C7 C8B H8B 104.8 . . ?
C9 C8B C7 118.5(19) . . ?
C9 C8B H8B 104.8 . . ?
C10B C8B C7 112(3) . . ?
C10B C8B C9 110(3) . . ?
C10B C8B H8B 104.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 O2 180.000(2) . . . . ?
Cu1 O1 C7 C8A -14.7(9) . . . . ?
Cu1 O1 C7 C8B -27.3(15) . . . . ?
Cu1 O3 C9 O4 180.000(2) . . . . ?
Cu1 O3 C9 C8A 13.7(9) . . . . ?
Cu1 O3 C9 C8B 27.2(15) . . . . ?
Cu1 O4 C9 O3 0.000(3) 6_557 . . . ?
Cu1 O4 C9 C8A 168.2(7) 6_557 . . . ?
Cu1 O4 C9 C8B 151(2) 6_557 . . . ?
Cu1 N1 C5B C4A 169.0(5) . . . . ?
O1 C7 C8A C9 27.1(16) . . . . ?
O1 C7 C8A C10A -109.7(17) . . . . ?
O1 C7 C8B C9 63(4) . . . . ?
O1 C7 C8B C10B -167(2) . . . . ?
O2 C7 C8A C9 -165.9(9) . . . . ?
O2 C7 C8A C10A 57.3(17) . . . . ?
O2 C7 C8B C9 -143(2) . . . . ?
O2 C7 C8B C10B -13(4) . . . . ?
O3 C9 C8A C7 -26.3(16) . . . . ?
O3 C9 C8A C10A 110.9(16) . . . . ?
O3 C9 C8B C7 -62(4) . . . . ?
O3 C9 C8B C10B 166(3) . . . . ?
O4 C9 C8A C7 166.0(9) . . . . ?
O4 C9 C8A C10A -56.8(17) . . . . ?
O4 C9 C8B C7 144(2) . . . . ?
O4 C9 C8B C10B 12(4) . . . . ?
C1B C2B C3B C4B 3(3) . . . . ?
C1B C2B C3B C6B -179.2(18) . . . . ?
C2B C1B N1 Cu1 -179.7(15) . . . . ?
C2B C1B N1 C5A 25(2) . . . . ?
C2B C3B C4B C5A 1(3) . . . . ?
C3B C4B C5A N1 11(3) . . . . ?
C4B C5A N1 Cu1 -174.6(16) . . . . ?
C4B C5A N1 C1B -23(3) . . . . ?
C6B C3B C4B C5A -177.2(17) . . . . ?
C11A C10A C8A C7 63(3) . . . . ?
C11A C10A C8A C9 -74(3) . . . . ?
C1A N1 C5B C4A 0.0 . . . . ?
N1 C1B C2B C3B -17(3) . . . . ?
N1 C1A C2A C3A 0.0 . . . . ?
N1 C5B C4A C3A 0.0 . . . . ?
C5B C4A C3A C2A 0.0 . . . . ?
C5B C4A C3A C6A -175.1(12) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A N1 Cu1 -169.1(5) . . . . ?
C2A C1A N1 C5B 0.0 . . . . ?
C6A C3A C2A C1A 175.3(11) . . . . ?
C11B C10B C8B C7 72(5) . . . . ?
C11B C10B C8B C9 -154(4) . . . . ?
C8A C10A C11A C12A -144(4) . . . . ?
C8B C10B C11B C12B 124(6) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 2233552'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H76 Cu4 N6 O16, 5.5(H2 O)'
_chemical_formula_sum            'C64 H87 Cu4 N6 O21.50'
_chemical_formula_weight         1538.55
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7676(6)
_cell_length_b                   13.2787(5)
_cell_length_c                   17.0342(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.980(2)
_cell_angle_gamma                90
_cell_volume                     3349.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45830
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8792
_reflns_number_total             10278
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+2.6948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O10(0.75) H10A(0.75) H10B(0.75)
2.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C24(H24A,H24B),
 C29(H29A,H29B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.000000 1.000000 0.500000 0.01469(6) Uani 1 2 d S . P . .
O1 O -0.01869(7) 1.01769(8) 0.37479(7) 0.0167(2) Uani 1 1 d . . . . .
N1 N -0.01069(9) 0.85267(9) 0.48619(9) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.05499(11) 0.79381(12) 0.54536(13) 0.0262(3) Uani 1 1 d . . . . .
H1 H 0.108524 0.824753 0.589128 0.031 Uiso 1 1 calc R U . . .
Cu2 Cu 0.24884(2) 0.94949(2) 0.49726(2) 0.01387(5) Uani 1 1 d . . . . .
O2 O 0.12400(7) 0.98890(8) 0.46124(7) 0.0172(2) Uani 1 1 d . . . . .
N2 N 0.53348(9) 0.85639(9) 0.52030(8) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.04818(12) 0.69004(12) 0.54543(13) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.096438 0.651079 0.588411 0.031 Uiso 1 1 calc R U . . .
Cu3 Cu 0.500000 1.000000 0.500000 0.01203(6) Uani 1 2 d S . P . .
O3 O 0.23260(8) 0.97672(9) 0.38079(8) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.74975(8) 0.21568(10) 0.51867(9) 0.0191(2) Uani 1 1 d . . . . .
C3 C -0.02966(11) 0.64300(11) 0.48226(10) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.17755(8) 1.03726(10) 0.24599(8) 0.0261(3) Uani 1 1 d . . . . .
C4 C -0.09671(12) 0.70480(12) 0.41975(11) 0.0237(3) Uani 1 1 d . . . . .
H4 H -0.150597 0.675834 0.374706 0.028 Uiso 1 1 calc R U . . .
O5 O 0.51745(7) 1.01533(8) 0.62466(7) 0.01435(19) Uani 1 1 d . . . . .
C5 C -0.08490(12) 0.80835(12) 0.42320(11) 0.0226(3) Uani 1 1 d . . . . .
H5 H -0.130874 0.849110 0.379528 0.027 Uiso 1 1 calc R U . . .
O6 O 0.37790(7) 0.97254(8) 0.53856(7) 0.0166(2) Uani 1 1 d . . . . .
C6 C -0.04381(11) 0.53094(11) 0.47970(10) 0.0200(3) Uani 1 1 d . . . . .
H6A H -0.080974 0.509985 0.417071 0.024 Uiso 1 1 calc R U . . .
H6B H -0.078295 0.515035 0.512000 0.024 Uiso 1 1 calc R U . . .
O7 O 0.26966(8) 0.94701(9) 0.61795(7) 0.0197(2) Uani 1 1 d . . . . .
C7 C 0.48105(11) 0.78790(11) 0.46070(10) 0.0190(3) Uani 1 1 d . . . . .
H7 H 0.424807 0.808688 0.413348 0.023 Uiso 1 1 calc R U . . .
O8 O 0.32176(8) 1.00779(9) 0.75336(8) 0.0221(2) Uani 1 1 d . . . . .
C8 C 0.50612(11) 0.68778(11) 0.46580(11) 0.0194(3) Uani 1 1 d . . . . .
H8 H 0.467340 0.641219 0.422271 0.023 Uiso 1 1 calc R U . . .
C9 C 0.58817(10) 0.65524(11) 0.53474(10) 0.0179(3) Uani 1 1 d . . . . .
C10 C 0.64093(11) 0.72617(11) 0.59808(10) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.696275 0.706809 0.647465 0.024 Uiso 1 1 calc R U . . .
C11 C 0.61196(11) 0.82518(11) 0.58842(10) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.648936 0.873118 0.631589 0.022 Uiso 1 1 calc R U . . .
C12 C 0.61766(11) 0.54740(11) 0.54013(11) 0.0196(3) Uani 1 1 d . . . . .
H12A H 0.568749 0.508703 0.491856 0.024 Uiso 1 1 calc R U . . .
H12B H 0.626932 0.518612 0.597412 0.024 Uiso 1 1 calc R U . . .
C13 C 0.70549(11) 0.53433(11) 0.53261(12) 0.0220(3) Uani 1 1 d . . . . .
H13A H 0.699021 0.568144 0.478135 0.026 Uiso 1 1 calc R U . . .
H13B H 0.756537 0.566018 0.584450 0.026 Uiso 1 1 calc R U . . .
C14 C 0.74966(11) 0.25685(12) 0.59100(11) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.758275 0.213855 0.638916 0.024 Uiso 1 1 calc R U . . .
C15 C 0.73760(11) 0.35894(12) 0.59870(11) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.738124 0.384633 0.650990 0.026 Uiso 1 1 calc R U . . .
C16 C 0.72467(10) 0.42381(11) 0.52923(11) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.72606(11) 0.38126(12) 0.45520(11) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.718672 0.422615 0.406732 0.026 Uiso 1 1 calc R U . . .
C18 C 0.73830(11) 0.27823(12) 0.45247(11) 0.0214(3) Uani 1 1 d . . . . .
H18 H 0.738560 0.250669 0.401127 0.026 Uiso 1 1 calc R U . . .
C19 C 0.06114(10) 1.01093(10) 0.38509(10) 0.0148(2) Uani 1 1 d . . . . .
C20 C 0.07495(10) 1.03805(11) 0.30519(9) 0.0157(3) Uani 1 1 d . . . . .
C21 C 0.16831(10) 1.01562(11) 0.31206(10) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.00368(11) 0.98245(12) 0.22207(10) 0.0207(3) Uani 1 1 d . . . . .
H22A H -0.057337 1.001510 0.212416 0.025 Uiso 1 1 calc R U . . .
H22B H 0.009417 1.004745 0.169479 0.025 Uiso 1 1 calc R U . . .
C23 C 0.01286(13) 0.86864(13) 0.22954(12) 0.0288(4) Uani 1 1 d . . . . .
H23A H -0.033160 0.837731 0.174689 0.043 Uiso 1 1 calc R U . . .
H23B H 0.004634 0.845634 0.279943 0.043 Uiso 1 1 calc R U . . .
H23C H 0.073022 0.849083 0.238829 0.043 Uiso 1 1 calc R U . . .
C24 C 0.05903(11) 1.15309(11) 0.29172(10) 0.0194(3) Uani 1 1 d . . . . .
H24A H 0.064888 1.173495 0.238761 0.023 Uiso 1 1 calc R U . . .
H24B H -0.003568 1.168057 0.279552 0.023 Uiso 1 1 calc R U . . .
C25 C 0.12377(12) 1.21606(12) 0.37075(11) 0.0247(3) Uani 1 1 d . . . . .
H25A H 0.112915 1.287703 0.355642 0.037 Uiso 1 1 calc R U . . .
H25B H 0.186138 1.199209 0.385470 0.037 Uiso 1 1 calc R U . . .
H25C H 0.113938 1.201803 0.422004 0.037 Uiso 1 1 calc R U . . .
C26 C 0.43780(10) 1.00131(10) 0.61369(9) 0.0132(2) Uani 1 1 d . . . . .
C27 C 0.41994(9) 1.02923(11) 0.69080(9) 0.0140(2) Uani 1 1 d . . . . .
C28 C 0.33054(10) 0.99107(11) 0.68604(10) 0.0162(3) Uani 1 1 d . . . . .
C29 C 0.41745(11) 1.14586(11) 0.69232(11) 0.0198(3) Uani 1 1 d . . . . .
H29A H 0.414793 1.167433 0.746673 0.024 Uiso 1 1 calc R U . . .
H29B H 0.474534 1.171951 0.696278 0.024 Uiso 1 1 calc R U . . .
C30 C 0.33859(13) 1.19383(12) 0.61193(12) 0.0265(3) Uani 1 1 d . . . . .
H30A H 0.343139 1.177633 0.558045 0.040 Uiso 1 1 calc R U . . .
H30B H 0.340445 1.267058 0.619740 0.040 Uiso 1 1 calc R U . . .
H30C H 0.281559 1.167578 0.606412 0.040 Uiso 1 1 calc R U . . .
C31 C 0.49891(11) 0.99154(13) 0.77839(10) 0.0205(3) Uani 1 1 d . . . . .
H31A H 0.555742 1.022002 0.785313 0.025 Uiso 1 1 calc R U . . .
H31B H 0.489560 1.014656 0.828721 0.025 Uiso 1 1 calc R U . . .
C32 C 0.50872(13) 0.87801(14) 0.78270(13) 0.0301(4) Uani 1 1 d . . . . .
H32A H 0.524465 0.855152 0.737006 0.045 Uiso 1 1 calc R U . . .
H32B H 0.451545 0.847098 0.772387 0.045 Uiso 1 1 calc R U . . .
H32C H 0.556500 0.858309 0.841492 0.045 Uiso 1 1 calc R U . . .
O9 O 0.31247(8) 0.89882(10) 0.25306(9) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.361230 0.918646 0.296898 0.044 Uiso 1 1 d R U . . .
H9B H 0.272890 0.940706 0.250278 0.044 Uiso 1 1 d R U . . .
O10 O 0.24672(12) 0.70118(14) 0.72763(12) 0.0322(4) Uani 0.75 1 d . . P . .
H10A H 0.218598 0.652246 0.735528 0.048 Uiso 0.75 1 d R U P . .
H10B H 0.233898 0.751506 0.750458 0.048 Uiso 0.75 1 d R U P . .
O11 O 0.18716(9) 0.89675(13) 0.76310(10) 0.0418(4) Uani 1 1 d . . . . .
H11A H 0.231163 0.931455 0.766216 0.063 Uiso 1 1 d R U . . .
H11B H 0.140473 0.929215 0.727306 0.063 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.0187(11) . ?
Cu1 O1 2.0188(11) 3_576 ?
Cu1 N1 1.9686(12) . ?
Cu1 N1 1.9686(13) 3_576 ?
O1 C19 1.2690(18) . ?
N1 C1 1.341(2) . ?
N1 C5 1.339(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) . ?
Cu2 O2 1.9563(11) . ?
Cu2 O3 1.9063(12) . ?
Cu2 N3 2.2115(13) 3_666 ?
Cu2 O6 1.9604(11) . ?
Cu2 O7 1.9174(11) . ?
O2 C19 1.2634(17) . ?
N2 Cu3 1.9721(12) . ?
N2 C7 1.3391(19) . ?
N2 C11 1.3480(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
Cu3 O5 2.0133(10) . ?
Cu3 O5 2.0133(10) 3_676 ?
O3 C21 1.2709(18) . ?
N3 C14 1.348(2) . ?
N3 C18 1.340(2) . ?
C3 C4 1.396(2) . ?
C3 C6 1.504(2) . ?
O4 C21 1.2398(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
O5 C26 1.2724(17) . ?
C5 H5 0.9500 . ?
O6 C26 1.2595(17) . ?
C6 C6 1.536(3) 3_566 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C28 1.2722(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
O8 C28 1.2427(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 C10 1.392(2) . ?
C9 C12 1.504(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.547(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C16 1.509(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(2) . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.527(2) . ?
C20 C21 1.543(2) . ?
C20 C22 1.546(2) . ?
C20 C24 1.549(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.524(2) . ?
C27 C28 1.548(2) . ?
C27 C29 1.550(2) . ?
C27 C31 1.541(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8501 . ?

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 O1 180.0 . 3_576 ?
N1 Cu1 O1 88.33(5) . 3_576 ?
N1 Cu1 O1 91.67(5) 3_576 3_576 ?
N1 Cu1 O1 91.67(5) . . ?
N1 Cu1 O1 88.33(5) 3_576 . ?
N1 Cu1 N1 180.0 . 3_576 ?
C19 O1 Cu1 102.41(9) . . ?
C1 N1 Cu1 119.53(11) . . ?
C5 N1 Cu1 122.06(11) . . ?
C5 N1 C1 118.22(13) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.86(16) . . ?
C2 C1 H1 118.6 . . ?
O2 Cu2 N3 107.36(5) . 3_666 ?
O2 Cu2 O6 155.42(5) . . ?
O3 Cu2 O2 90.77(5) . . ?
O3 Cu2 N3 93.72(5) . 3_666 ?
O3 Cu2 O6 86.47(5) . . ?
O3 Cu2 O7 169.88(5) . . ?
O6 Cu2 N3 97.20(5) . 3_666 ?
O7 Cu2 O2 88.32(5) . . ?
O7 Cu2 N3 96.17(5) . 3_666 ?
O7 Cu2 O6 90.16(5) . . ?
C19 O2 Cu2 129.68(10) . . ?
C7 N2 Cu3 119.48(10) . . ?
C7 N2 C11 118.18(13) . . ?
C11 N2 Cu3 122.06(10) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.66(16) . . ?
C3 C2 H2 120.2 . . ?
N2 Cu3 N2 180.0 3_676 . ?
N2 Cu3 O5 88.61(5) 3_676 . ?
N2 Cu3 O5 91.39(5) 3_676 3_676 ?
N2 Cu3 O5 91.39(5) . . ?
N2 Cu3 O5 88.61(5) . 3_676 ?
O5 Cu3 O5 180.0 3_676 . ?
C21 O3 Cu2 132.92(11) . . ?
C14 N3 Cu2 121.25(11) . 3_666 ?
C18 N3 Cu2 121.13(11) . 3_666 ?
C18 N3 C14 117.16(14) . . ?
C2 C3 C4 116.99(14) . . ?
C2 C3 C6 123.01(14) . . ?
C4 C3 C6 119.99(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.19(15) . . ?
C5 C4 H4 119.9 . . ?
C26 O5 Cu3 101.96(9) . . ?
N1 C5 C4 122.03(15) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C26 O6 Cu2 129.18(10) . . ?
C3 C6 C6 114.31(16) . 3_566 ?
C3 C6 H6A 108.7 . . ?
C3 C6 H6B 108.7 . . ?
C6 C6 H6A 108.7 3_566 . ?
C6 C6 H6B 108.7 3_566 . ?
H6A C6 H6B 107.6 . . ?
C28 O7 Cu2 129.36(10) . . ?
N2 C7 H7 118.9 . . ?
N2 C7 C8 122.18(14) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.08(14) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C12 120.87(14) . . ?
C10 C9 C8 117.41(13) . . ?
C10 C9 C12 121.72(14) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.37(14) . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 122.73(14) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C9 C12 H12A 108.8 . . ?
C9 C12 H12B 108.8 . . ?
C9 C12 C13 113.61(13) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C16 C13 C12 109.90(13) . . ?
C16 C13 H13A 109.7 . . ?
C16 C13 H13B 109.7 . . ?
N3 C14 H14 118.5 . . ?
N3 C14 C15 123.08(15) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.66(15) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C13 121.25(14) . . ?
C17 C16 C13 121.58(14) . . ?
C17 C16 C15 117.10(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.75(15) . . ?
C18 C17 H17 120.1 . . ?
N3 C18 C17 123.24(15) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O1 C19 C20 116.82(13) . . ?
O2 C19 O1 118.43(14) . . ?
O2 C19 C20 124.58(13) . . ?
C19 C20 C21 117.35(12) . . ?
C19 C20 C22 109.18(12) . . ?
C19 C20 C24 106.08(12) . . ?
C21 C20 C22 107.33(12) . . ?
C21 C20 C24 107.44(12) . . ?
C22 C20 C24 109.26(12) . . ?
O3 C21 C20 122.70(14) . . ?
O4 C21 O3 121.14(15) . . ?
O4 C21 C20 116.16(13) . . ?
C20 C22 H22A 108.9 . . ?
C20 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C20 113.21(13) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 108.7 . . ?
C20 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C20 114.13(13) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 117.06(12) . . ?
O6 C26 O5 118.38(13) . . ?
O6 C26 C27 124.35(13) . . ?
C26 C27 C28 116.89(12) . . ?
C26 C27 C29 105.98(11) . . ?
C26 C27 C31 109.17(12) . . ?
C28 C27 C29 107.16(12) . . ?
C31 C27 C28 108.39(12) . . ?
C31 C27 C29 109.03(12) . . ?
O7 C28 C27 122.78(13) . . ?
O8 C28 O7 122.11(14) . . ?
O8 C28 C27 115.10(13) . . ?
C27 C29 H29A 108.5 . . ?
C27 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C27 114.88(13) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 108.9 . . ?
C27 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C27 113.24(14) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 104.5 . . ?

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 C19 O2 5.27(15) . . . . ?
Cu1 O1 C19 C20 -170.25(10) . . . . ?
Cu1 N1 C1 C2 173.22(15) . . . . ?
Cu1 N1 C5 C4 -172.48(13) . . . . ?
O1 C19 C20 C21 -171.35(12) . . . . ?
O1 C19 C20 C22 -49.00(17) . . . . ?
O1 C19 C20 C24 68.63(16) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C1 N1 C5 C4 2.4(2) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C1 C2 C3 C6 -177.80(17) . . . . ?
Cu2 O2 C19 O1 168.16(10) . . . . ?
Cu2 O2 C19 C20 -16.7(2) . . . . ?
Cu2 O3 C21 O4 170.94(12) . . . . ?
Cu2 O3 C21 C20 -9.5(2) . . . . ?
Cu2 N3 C14 C15 -171.78(12) 3_666 . . . ?
Cu2 N3 C18 C17 171.99(12) 3_666 . . . ?
Cu2 O6 C26 O5 -177.10(9) . . . . ?
Cu2 O6 C26 C27 -2.5(2) . . . . ?
Cu2 O7 C28 O8 158.30(11) . . . . ?
Cu2 O7 C28 C27 -20.7(2) . . . . ?
O2 C19 C20 C21 13.4(2) . . . . ?
O2 C19 C20 C22 135.78(14) . . . . ?
O2 C19 C20 C24 -106.59(15) . . . . ?
N2 C7 C8 C9 0.2(2) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C2 C3 C6 C6 -26.4(3) . . . 3_566 ?
Cu3 N2 C7 C8 172.43(12) . . . . ?
Cu3 N2 C11 C10 -172.80(12) . . . . ?
Cu3 O5 C26 O6 7.77(14) . . . . ?
Cu3 O5 C26 C27 -167.20(10) . . . . ?
N3 C14 C15 C16 0.1(2) . . . . ?
C3 C4 C5 N1 -1.0(3) . . . . ?
C4 C3 C6 C6 154.16(17) . . . 3_566 ?
O5 C26 C27 C28 -166.94(12) . . . . ?
O5 C26 C27 C29 73.77(15) . . . . ?
O5 C26 C27 C31 -43.52(16) . . . . ?
C5 N1 C1 C2 -1.8(3) . . . . ?
O6 C26 C27 C28 18.4(2) . . . . ?
O6 C26 C27 C29 -100.88(15) . . . . ?
O6 C26 C27 C31 141.83(14) . . . . ?
C6 C3 C4 C5 178.40(16) . . . . ?
C7 N2 C11 C10 1.2(2) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C7 C8 C9 C12 -178.43(15) . . . . ?
C8 C9 C10 C11 -2.4(2) . . . . ?
C8 C9 C12 C13 117.36(16) . . . . ?
C9 C10 C11 N2 0.9(2) . . . . ?
C9 C12 C13 C16 -174.23(13) . . . . ?
C10 C9 C12 C13 -63.0(2) . . . . ?
C11 N2 C7 C8 -1.7(2) . . . . ?
C12 C9 C10 C11 177.94(15) . . . . ?
C12 C13 C16 C15 -60.0(2) . . . . ?
C12 C13 C16 C17 117.00(17) . . . . ?
C13 C16 C17 C18 -175.93(15) . . . . ?
C14 N3 C18 C17 -0.4(2) . . . . ?
C14 C15 C16 C13 176.13(15) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C18 1.1(2) . . . . ?
C16 C17 C18 N3 -0.5(3) . . . . ?
C18 N3 C14 C15 0.6(2) . . . . ?
C19 C20 C21 O3 -0.4(2) . . . . ?
C19 C20 C21 O4 179.22(13) . . . . ?
C19 C20 C22 C23 -63.50(17) . . . . ?
C19 C20 C24 C25 60.76(17) . . . . ?
C21 C20 C22 C23 64.68(17) . . . . ?
C21 C20 C24 C25 -65.53(17) . . . . ?
C22 C20 C21 O3 -123.70(15) . . . . ?
C22 C20 C21 O4 55.92(17) . . . . ?
C22 C20 C24 C25 178.33(14) . . . . ?
C24 C20 C21 O3 118.90(15) . . . . ?
C24 C20 C21 O4 -61.48(17) . . . . ?
C24 C20 C22 C23 -179.11(14) . . . . ?
C26 C27 C28 O7 -6.8(2) . . . . ?
C26 C27 C28 O8 174.10(13) . . . . ?
C26 C27 C29 C30 66.36(16) . . . . ?
C26 C27 C31 C32 -63.24(17) . . . . ?
C28 C27 C29 C30 -59.14(16) . . . . ?
C28 C27 C31 C32 65.09(17) . . . . ?
C29 C27 C28 O7 111.83(15) . . . . ?
C29 C27 C28 O8 -67.24(16) . . . . ?
C29 C27 C31 C32 -178.59(13) . . . . ?
C31 C27 C28 O7 -130.65(15) . . . . ?
C31 C27 C28 O8 50.28(17) . . . . ?
C31 C27 C29 C30 -176.25(13) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 2233555'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H38 Cu4 N6 O16, 6(H2 O)'
_chemical_formula_sum            'C48 H50 Cu4 N6 O22'
_chemical_formula_weight         1317.10
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.399(17)
_cell_length_b                   10.334(14)
_cell_length_c                   19.28(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.69(3)
_cell_angle_gamma                90
_cell_volume                     2594(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8893
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.855670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0499 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.8557.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59570
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.641
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6391
_reflns_number_total             8680
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.034
_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)+(0.0510P)²+1.7270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.023) H2B(0.023) H5A(0.023) H5B(0.023) H7(0.026) H8(0.029)
 H10(0.035) H11(0.03) H12(0.04) H13(0.025) H14(0.024) H16(0.025) H17(0.024)
 H18(0.021) H19(0.023) H21(0.024) H22(0.024) H23(0.027) H24(0.029) H9A(0.111)
 H9B(0.111) H10A(0.065) H10B(0.065) H11A(0.094) H11B(0.094)
 Fixed X: H2A(0.943133) H2B(0.983879) H5A(0.893996) H5B(0.99949) H7(0.660871)
 H8(0.532167) H10(0.753137) H11(0.875936) H12(0.572105) H13(0.840516)
 H14(0.67088) H16(0.612249) H17(0.784391) H18(0.474111) H19(0.510146)
 H21(0.354123) H22(0.178445) H23(0.142619) H24(0.319365) H9A(1.389842)
 H9B(1.289042) H10A(1.124004) H10B(1.147607) H11A(1.252802) H11B(1.168341)
 Fixed Y: H2A(0.040417) H2B(0.174519) H5A(0.668272) H5B(0.74727) H7(0.438267)
 H8(0.467398) H10(0.530689) H11(0.507014) H12(0.54846) H13(0.792146)
 H14(0.830392) H16(0.906338) H17(0.866718) H18(0.950778) H19(0.843305)
 H21(0.805854) H22(0.782515) H23(0.870957) H24(0.891713) H9A(0.805176)
 H9B(0.791766) H10A(0.726178) H10B(0.851999) H11A(1.011159) H11B(1.083053)
 Fixed Z: H2A(0.31379) H2B(0.28915) H5A(0.229735) H5B(0.242697) H7(0.309572)
 H8(0.37018) H10(0.551192) H11(0.485106) H12(0.55843) H13(0.553915)
 H14(0.555441) H16(0.343761) H17(0.347402) H18(0.405078) H19(0.545072)
 H21(0.590958) H22(0.570683) H23(0.367117) H24(0.381803) H9A(0.209304)
 H9B(0.176694) H10A(0.18382) H10B(0.195308) H11A(0.253547) H11B(0.250742)
;
_atom_sites_solution_hydrogens   mixed
_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 0.88873(2) 0.44294(3) 0.33469(2) 0.01656(7) Uani 1 1 d . . . . .
Cu2 Cu 0.98545(2) 0.84744(3) 0.45883(2) 0.01420(7) Uani 1 1 d . . . . .
O1 O 0.98183(12) 0.29489(15) 0.41167(8) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.98970(11) 0.08630(15) 0.44227(8) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.80672(12) 0.30057(15) 0.28383(9) 0.0193(3) Uani 1 1 d . . . . .
O4 O 0.76139(14) 0.09423(17) 0.26286(10) 0.0267(4) Uani 1 1 d . . . . .
O5 O 0.99230(13) 0.44396(16) 0.27562(9) 0.0211(3) Uani 1 1 d . . . . .
O6 O 1.09283(15) 0.55410(18) 0.21911(11) 0.0301(4) Uani 1 1 d . . . . .
O7 O 0.94979(12) 0.60666(16) 0.37794(9) 0.0191(3) Uani 1 1 d . . . . .
O8 O 0.96771(12) 0.81574(15) 0.35675(9) 0.0167(3) Uani 1 1 d . . . . .
N1 N 0.78070(15) 0.46814(18) 0.39150(11) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.83101(13) 0.83619(18) 0.45186(10) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.14223(14) 0.83204(18) 0.46775(11) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.97331(16) 0.1771(2) 0.39446(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.93819(17) 0.1357(2) 0.31703(12) 0.0191(4) Uani 1 1 d . . . . .
H2A H 0.943133 0.040417 0.313790 0.023 Uiso 1 1 calc R U . . .
H2B H 0.983879 0.174519 0.289150 0.023 Uiso 1 1 calc R U . . .
C3 C 0.82626(17) 0.1786(2) 0.28492(12) 0.0177(4) Uani 1 1 d . . . . .
C4 C 1.02170(18) 0.5494(2) 0.25098(12) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.96487(18) 0.6733(2) 0.25981(12) 0.0193(4) Uani 1 1 d . . . . .
H5A H 0.893996 0.668272 0.229735 0.023 Uiso 1 1 calc R U . . .
H5B H 0.999490 0.747270 0.242697 0.023 Uiso 1 1 calc R U . . .
C6 C 0.96034(16) 0.6980(2) 0.33687(12) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.67961(19) 0.4577(2) 0.35912(13) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.660871 0.438267 0.309572 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6022(2) 0.4740(2) 0.39515(14) 0.0245(5) Uani 1 1 d . . . . .
H8 H 0.532167 0.467398 0.370180 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6280(2) 0.5005(3) 0.46891(15) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.7322(2) 0.5122(3) 0.50160(15) 0.0294(6) Uani 1 1 d . . . . .
H10 H 0.753137 0.530689 0.551192 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8055(2) 0.4969(3) 0.46183(14) 0.0249(5) Uani 1 1 d . . . . .
H11 H 0.875936 0.507014 0.485106 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5498(2) 0.5151(3) 0.51139(16) 0.0329(6) Uani 1 1 d . . . . .
H12 H 0.572105 0.548460 0.558430 0.040 Uiso 1 1 calc R U . . .
C13 C 0.79444(18) 0.8206(2) 0.51131(13) 0.0208(5) Uani 1 1 d . . . . .
H13 H 0.840516 0.792146 0.553915 0.025 Uiso 1 1 calc R U . . .
C14 C 0.69315(17) 0.8443(2) 0.51277(13) 0.0202(4) Uani 1 1 d . . . . .
H14 H 0.670880 0.830392 0.555441 0.024 Uiso 1 1 calc R U . . .
C15 C 0.62358(16) 0.8887(2) 0.45116(12) 0.0181(4) Uani 1 1 d . . . . .
C16 C 0.65879(17) 0.8890(2) 0.38822(13) 0.0209(5) Uani 1 1 d . . . . .
H16 H 0.612249 0.906338 0.343761 0.025 Uiso 1 1 calc R U . . .
C17 C 0.76201(17) 0.8640(2) 0.39060(12) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.784391 0.866718 0.347402 0.024 Uiso 1 1 calc R U . . .
C18 C 0.52236(17) 0.9507(2) 0.45337(12) 0.0178(4) Uani 1 1 d . . . . .
H18 H 0.474111 0.950778 0.405078 0.021 Uiso 1 1 calc R U . . .
C19 C 0.46705(17) 0.9069(2) 0.51186(13) 0.0190(4) Uani 1 1 d . . . . .
H19 H 0.510146 0.843305 0.545072 0.023 Uiso 1 1 calc R U . . .
C20 C 0.35715(16) 0.8614(2) 0.48979(13) 0.0186(4) Uani 1 1 d . . . . .
C21 C 0.31215(17) 0.8228(2) 0.54479(13) 0.0204(5) Uani 1 1 d . . . . .
H21 H 0.354123 0.805854 0.590958 0.024 Uiso 1 1 calc R U . . .
C22 C 0.20696(17) 0.8092(2) 0.53233(13) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.178445 0.782515 0.570683 0.024 Uiso 1 1 calc R U . . .
C23 C 0.18594(17) 0.8601(2) 0.41346(13) 0.0223(5) Uani 1 1 d . . . . .
H23 H 0.142619 0.870957 0.367117 0.027 Uiso 1 1 calc R U . . .
C24 C 0.29190(18) 0.8739(3) 0.42193(13) 0.0241(5) Uani 1 1 d . . . . .
H24 H 0.319365 0.891713 0.381803 0.029 Uiso 1 1 calc R U . . .
O9 O 1.3444(2) 0.7494(3) 0.19153(19) 0.0743(9) Uani 1 1 d . . . . .
H9A H 1.389842 0.805176 0.209304 0.111 Uiso 1 1 d R U . . .
H9B H 1.289042 0.791766 0.176694 0.111 Uiso 1 1 d R U . . .
O10 O 1.13531(19) 0.7949(3) 0.16267(12) 0.0436(5) Uani 1 1 d G . . . .
H10A H 1.124004 0.726178 0.183820 0.065 Uiso 1 1 d G U . . .
H10B H 1.147607 0.851999 0.195308 0.065 Uiso 1 1 d G U . . .
O11 O 1.1888(2) 1.0051(3) 0.25122(19) 0.0629(8) Uani 1 1 d G . . . .
H11A H 1.252802 1.011159 0.253547 0.094 Uiso 1 1 d G U . . .
H11B H 1.168341 1.083053 0.250742 0.094 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.285(2) . ?
Cu1 O3 1.955(2) . ?
Cu1 O5 1.993(2) . ?
Cu1 O7 1.976(3) . ?
Cu1 N1 2.028(3) . ?
Cu2 O2 1.979(3) 3_766 ?
Cu2 O8 1.953(3) . ?
Cu2 N2 2.045(3) . ?
Cu2 N3 2.073(3) 1_655 ?
O1 C1 1.260(3) . ?
O2 C1 1.297(3) . ?
O3 C3 1.287(3) . ?
O4 C3 1.233(3) . ?
O5 C4 1.287(3) . ?
O6 C4 1.251(3) . ?
O7 C6 1.261(3) . ?
O8 C6 1.273(3) . ?
N1 C7 1.355(4) . ?
N1 C11 1.351(3) . ?
N2 C13 1.358(3) . ?
N2 C17 1.347(3) . ?
N3 C22 1.359(3) . ?
N3 C23 1.346(3) . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.546(4) . ?
C4 C5 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(4) . ?
C9 C10 1.394(4) . ?
C9 C12 1.482(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C12 C12 1.340(6) 3_666 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(3) . ?
C15 C16 1.402(4) . ?
C15 C18 1.510(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.609(4) 3_676 ?
C18 C19 1.556(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.508(4) . ?
C20 C21 1.396(3) . ?
C20 C24 1.397(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C24 H24 0.9500 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8502 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8498 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 88.72(11) . . ?
O3 Cu1 O5 95.86(10) . . ?
O3 Cu1 O7 169.51(7) . . ?
O3 Cu1 N1 88.81(10) . . ?
O5 Cu1 O1 91.59(10) . . ?
O5 Cu1 N1 172.12(8) . . ?
O7 Cu1 O1 101.03(11) . . ?
O7 Cu1 O5 87.81(9) . . ?
O7 Cu1 N1 86.52(9) . . ?
N1 Cu1 O1 94.87(10) . . ?
O2 Cu2 N2 91.14(8) 3_766 . ?
O2 Cu2 N3 90.60(8) 3_766 1_655 ?
O8 Cu2 O2 168.98(7) . 3_766 ?
O8 Cu2 N2 92.54(8) . . ?
O8 Cu2 N3 87.13(8) . 1_655 ?
N2 Cu2 N3 172.28(8) . 1_655 ?
C1 O1 Cu1 118.32(16) . . ?
C1 O2 Cu2 113.34(16) . 3_766 ?
C3 O3 Cu1 129.86(16) . . ?
C4 O5 Cu1 122.06(15) . . ?
C6 O7 Cu1 118.20(17) . . ?
C6 O8 Cu2 116.48(14) . . ?
C7 N1 Cu1 120.29(18) . . ?
C11 N1 Cu1 122.21(18) . . ?
C11 N1 C7 117.5(2) . . ?
C13 N2 Cu2 120.84(16) . . ?
C17 N2 Cu2 121.28(16) . . ?
C17 N2 C13 117.1(2) . . ?
C22 N3 Cu2 120.25(16) . 1_455 ?
C23 N3 Cu2 122.53(17) . 1_455 ?
C23 N3 C22 116.7(2) . . ?
O1 C1 O2 121.5(2) . . ?
O1 C1 C2 121.3(2) . . ?
O2 C1 C2 117.2(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.05(18) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O3 C3 C2 117.5(2) . . ?
O4 C3 O3 124.2(2) . . ?
O4 C3 C2 118.3(2) . . ?
O5 C4 C5 117.8(2) . . ?
O6 C4 O5 123.3(2) . . ?
O6 C4 C5 118.8(2) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.76(19) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
O7 C6 O8 122.6(2) . . ?
O7 C6 C5 121.6(2) . . ?
O8 C6 C5 115.81(19) . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 122.9(2) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C12 122.7(3) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C12 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
N1 C11 C10 122.7(3) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C9 C12 H12 117.5 . . ?
C12 C12 C9 125.1(3) 3_666 . ?
C12 C12 H12 117.5 3_666 . ?
N2 C13 H13 118.4 . . ?
N2 C13 C14 123.1(2) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 116.2(2) . . ?
C14 C15 C18 122.4(2) . . ?
C16 C15 C18 120.8(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
N2 C17 C16 122.5(2) . . ?
N2 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C15 C18 H18 111.2 . . ?
C15 C18 C19 114.12(19) . 3_676 ?
C15 C18 C19 118.8(2) . . ?
C19 C18 H18 111.2 . . ?
C19 C18 H18 111.2 3_676 . ?
C19 C18 C19 88.53(18) . 3_676 ?
C18 C19 C18 91.47(18) . 3_676 ?
C18 C19 H19 110.7 3_676 . ?
C18 C19 H19 110.7 . . ?
C20 C19 C18 112.72(18) . 3_676 ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 110.7 . . ?
C21 C20 C19 116.3(2) . . ?
C21 C20 C24 116.8(2) . . ?
C24 C20 C19 126.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
N3 C22 C21 123.1(2) . . ?
N3 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N3 C23 H23 118.4 . . ?
N3 C23 C24 123.2(2) . . ?
C24 C23 H23 118.4 . . ?
C20 C24 C23 119.6(2) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
H9A O9 H9B 105.7 . . ?
H10A O10 H10B 104.5 . . ?
H11A O11 H11B 104.5 . . ?

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 O2 -153.63(16) . . . . ?
Cu1 O1 C1 C2 23.2(3) . . . . ?
Cu1 O3 C3 O4 164.19(18) . . . . ?
Cu1 O3 C3 C2 -14.9(3) . . . . ?
Cu1 O5 C4 O6 173.58(18) . . . . ?
Cu1 O5 C4 C5 -7.9(3) . . . . ?
Cu1 O7 C6 O8 157.54(16) . . . . ?
Cu1 O7 C6 C5 -22.4(3) . . . . ?
Cu1 N1 C7 C8 -179.92(18) . . . . ?
Cu1 N1 C11 C10 -178.9(2) . . . . ?
Cu2 O2 C1 O1 5.7(3) 3_766 . . . ?
Cu2 O2 C1 C2 -171.29(14) 3_766 . . . ?
Cu2 O8 C6 O7 10.1(3) . . . . ?
Cu2 O8 C6 C5 -169.99(14) . . . . ?
Cu2 N2 C13 C14 163.40(19) . . . . ?
Cu2 N2 C17 C16 -163.51(19) . . . . ?
Cu2 N3 C22 C21 -166.91(19) 1_455 . . . ?
Cu2 N3 C23 C24 167.6(2) 1_455 . . . ?
O1 C1 C2 C3 -64.9(3) . . . . ?
O2 C1 C2 C3 112.1(2) . . . . ?
O5 C4 C5 C6 53.5(3) . . . . ?
O6 C4 C5 C6 -128.0(2) . . . . ?
N1 C7 C8 C9 -1.2(4) . . . . ?
N2 C13 C14 C15 -1.2(4) . . . . ?
N3 C23 C24 C20 -1.5(4) . . . . ?
C1 C2 C3 O3 60.2(3) . . . . ?
C1 C2 C3 O4 -118.9(2) . . . . ?
C4 C5 C6 O7 -36.8(3) . . . . ?
C4 C5 C6 O8 143.3(2) . . . . ?
C7 N1 C11 C10 1.8(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C7 C8 C9 C12 -178.0(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C8 C9 C12 C12 11.4(6) . . . 3_666 ?
C9 C10 C11 N1 -1.3(4) . . . . ?
C10 C9 C12 C12 -168.3(4) . . . 3_666 ?
C11 N1 C7 C8 -0.6(3) . . . . ?
C12 C9 C10 C11 179.2(3) . . . . ?
C13 N2 C17 C16 6.3(3) . . . . ?
C13 C14 C15 C16 8.7(3) . . . . ?
C13 C14 C15 C18 -162.7(2) . . . . ?
C14 C15 C16 C17 -8.9(4) . . . . ?
C14 C15 C18 C19 71.2(3) . . . 3_676 ?
C14 C15 C18 C19 -31.2(3) . . . . ?
C15 C16 C17 N2 1.4(4) . . . . ?
C15 C18 C19 C18 116.9(2) . . . 3_676 ?
C15 C18 C19 C20 -125.9(2) . . . . ?
C16 C15 C18 C19 157.7(2) . . . . ?
C16 C15 C18 C19 -99.9(3) . . . 3_676 ?
C17 N2 C13 C14 -6.5(3) . . . . ?
C18 C15 C16 C17 162.8(2) . . . . ?
C18 C19 C20 C21 179.7(2) . . . . ?
C18 C19 C20 C21 -75.0(3) 3_676 . . . ?
C18 C19 C20 C24 94.0(3) 3_676 . . . ?
C18 C19 C20 C24 -11.4(4) . . . . ?
C19 C18 C19 C18 0.001(0) 3_676 . . 3_676 ?
C19 C18 C19 C20 117.2(2) 3_676 . . . ?
C19 C20 C21 C22 164.7(2) . . . . ?
C19 C20 C24 C23 -162.8(2) . . . . ?
C20 C21 C22 N3 -0.2(4) . . . . ?
C21 C20 C24 C23 6.1(4) . . . . ?
C22 N3 C23 C24 -4.0(4) . . . . ?
C23 N3 C22 C21 4.9(3) . . . . ?
C24 C20 C21 C22 -5.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
