# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2129142'
loop_
_audit_author_name
_audit_author_address
C
;Ningbo Institute of Materials Technology and Engineering, CAS
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59 H41 Cu6 N5 O30, 2(H2 O), 4[C3H7NO], 3.4[H2O]'
_chemical_formula_sum            'C59 H45 Cu6 N5 O32'
_chemical_formula_weight         1717.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.4291(15)
_cell_length_b                   16.414(3)
_cell_length_c                   16.973(3)
_cell_angle_alpha                72.135(7)
_cell_angle_beta                 80.514(7)
_cell_angle_gamma                89.314(9)
_cell_volume                     2202.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7846
_reflns_number_total             10177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10177
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+6.8755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C14 \\sim N3-C17 \\sim N3-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C14, O16, C1A, N3, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O16(0.5) N3(0.5) C14(0.5) H14(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O17(0.5) H17D(0.5) H17E(0.5)
6.a Free rotating group:
 O15(H15A,H15B)
6.b Rotating group:
 O6(H6A,H6B), O3(H3A,H3B), O17(H17D,H17E)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C22(H22), C13(H13), C11(H11), C24(H24), C26(H26), C21(H21),
 C8(H8), C4(H4), C25(H25), C3(H3), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC)
;
_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
Cu2 Cu 0.88327(5) 0.82332(3) 0.21706(2) 0.01999(11) Uani 1 1 d . U . . .
O1 O 0.8508(4) 0.67928(18) 0.39187(16) 0.0358(7) Uani 1 1 d . U . . .
Cu1 Cu 0.99442(5) 0.67129(3) 0.28954(3) 0.02050(11) Uani 1 1 d . U . . .
Cu3 Cu 0.57294(5) 0.24514(3) 0.25120(2) 0.02090(11) Uani 1 1 d . U . . .
O5 O 0.8114(3) 0.62729(17) 0.25510(17) 0.0314(6) Uani 1 1 d . U . . .
O4 O 0.7172(4) 0.75598(18) 0.19523(19) 0.0365(7) Uani 1 1 d . U . . .
O14 O 0.5697(3) 1.11903(16) 0.29475(16) 0.0289(6) Uani 1 1 d . U . . .
O10 O 0.0183(4) 0.81620(19) 0.11395(16) 0.0378(7) Uani 1 1 d . U . . .
O9 O 0.1173(3) 0.68984(18) 0.17444(16) 0.0326(6) Uani 1 1 d . U . . .
O2 O 0.7674(4) 0.80967(18) 0.33050(16) 0.0352(7) Uani 1 1 d . U . . .
O7 O 0.5792(3) 0.37069(16) 0.21375(16) 0.0298(6) Uani 1 1 d . U . . .
O11 O 0.0704(4) 0.86571(19) 0.24962(19) 0.0382(7) Uani 1 1 d . U . . .
O12 O 0.1585(4) 0.73762(18) 0.31502(19) 0.0360(7) Uani 1 1 d . U . . .
N2 N 0.3349(4) 0.75749(19) -0.13334(18) 0.0258(6) Uani 1 1 d . U . . .
O8 O 0.3453(4) 0.38192(18) 0.16726(19) 0.0388(7) Uani 1 1 d . U . . .
N1 N 0.5474(4) 0.75414(19) 0.63497(18) 0.0236(6) Uani 1 1 d . U . . .
C6 C 0.5590(4) 0.8020(2) 0.4843(2) 0.0208(7) Uani 1 1 d . U . . .
C18 C 0.5974(4) 0.6341(2) 0.1790(2) 0.0239(7) Uani 1 1 d . U . . .
C19 C 0.5039(4) 0.6858(2) 0.1243(2) 0.0234(7) Uani 1 1 d . U . . .
H19 H 0.507203 0.746088 0.113947 0.028 Uiso 1 1 calc R U . . .
O13 O 0.3304(5) 1.1296(2) 0.2579(3) 0.0671(12) Uani 1 1 d . U . . .
C7 C 0.4789(4) 0.8535(2) 0.4147(2) 0.0213(7) Uani 1 1 d . U . . .
C20 C 0.4064(4) 0.6493(2) 0.0852(2) 0.0209(7) Uani 1 1 d . U . . .
C29 C 0.1947(4) 0.7551(2) 0.0276(2) 0.0245(7) Uani 1 1 d . U . . .
C5 C 0.4941(4) 0.8016(2) 0.5654(2) 0.0231(7) Uani 1 1 d . U . . .
H5 H 0.406550 0.837303 0.571959 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3254(4) 0.7055(2) 0.0162(2) 0.0208(7) Uani 1 1 d . U . . .
C1 C 0.7745(4) 0.7451(2) 0.3919(2) 0.0253(7) Uani 1 1 d . U . . .
C22 C 0.5870(4) 0.5455(2) 0.1971(2) 0.0237(7) Uani 1 1 d . U . . .
H22 H 0.650638 0.510252 0.234363 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1625(5) 0.8181(2) 0.2935(2) 0.0267(8) Uani 1 1 d . U . . .
C28 C 0.1034(4) 0.7534(2) 0.1134(2) 0.0258(7) Uani 1 1 d . U . . .
C13 C 0.3736(4) 0.8134(2) 0.3828(2) 0.0245(7) Uani 1 1 d . U . . .
H13 H 0.362071 0.752605 0.401339 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3048(5) 0.9500(2) 0.2955(2) 0.0276(8) Uani 1 1 d . U . . .
H11 H 0.242515 0.983139 0.256140 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3896(4) 0.7087(2) -0.0649(2) 0.0227(7) Uani 1 1 d . U . . .
H24 H 0.478272 0.674044 -0.072806 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.7166(5) 0.6755(2) 0.2135(2) 0.0259(7) Uani 1 1 d . U . . .
C26 C 0.1410(5) 0.8082(3) -0.0431(2) 0.0335(9) Uani 1 1 d . U . . .
H26 H 0.054804 0.844835 -0.037083 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4154(5) 0.9907(2) 0.3243(2) 0.0268(8) Uani 1 1 d . U . . .
C21 C 0.3959(4) 0.5613(2) 0.1037(2) 0.0226(7) Uani 1 1 d . U . . .
H21 H 0.327754 0.536259 0.077316 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2839(5) 0.8609(2) 0.3236(2) 0.0265(7) Uani 1 1 d . U . . .
C8 C 0.5000(4) 0.9428(2) 0.3845(2) 0.0247(7) Uani 1 1 d . U . . .
H8 H 0.573366 0.970688 0.405653 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4395(5) 1.0873(2) 0.2901(2) 0.0303(8) Uani 1 1 d . U . . .
C2 C 0.6883(4) 0.7482(2) 0.4767(2) 0.0256(7) Uani 1 1 d . U . . .
C4 C 0.6705(5) 0.7052(3) 0.6259(2) 0.0346(9) Uani 1 1 d . U . . .
H4 H 0.710704 0.672186 0.674535 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2126(5) 0.8077(3) -0.1220(2) 0.0340(9) Uani 1 1 d . U . . .
H25 H 0.174118 0.844070 -0.169660 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7432(5) 0.7003(3) 0.5479(2) 0.0350(9) Uani 1 1 d . U . . .
H3 H 0.830569 0.663864 0.543924 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4846(4) 0.5089(2) 0.1608(2) 0.0233(7) Uani 1 1 d . U . . .
C15 C 0.4663(5) 0.4126(2) 0.1818(2) 0.0255(8) Uani 1 1 d . U . . .
O6 O 0.8222(5) 0.2491(4) 0.2918(3) 0.0839(15) Uani 1 1 d . . . . .
H6A H 0.905091 0.258500 0.247128 0.126 Uiso 1 1 d R U . . .
H6B H 0.845596 0.196951 0.326478 0.126 Uiso 1 1 d R U . . .
O15 O 0.8845(5) 0.7511(3) -0.1998(4) 0.0852(15) Uani 1 1 d G . . . .
H15A H 0.841890 0.797727 -0.226548 0.128 Uiso 1 1 d G U . . .
H15B H 0.855322 0.746643 -0.147072 0.128 Uiso 1 1 d G U . . .
O3 O 0.7903(5) 0.9479(2) 0.1703(3) 0.0728(12) Uani 1 1 d . . . . .
H3A H 0.812560 1.002003 0.184642 0.109 Uiso 1 1 d R U . . .
H3B H 0.713497 0.968198 0.128518 0.109 Uiso 1 1 d R U . . .
O16 O 1.094(3) 0.549(2) 0.343(2) 0.054(4) Uani 0.5 1 d . U P A 2
N3 N 0.9245(12) 0.4264(6) 0.3695(6) 0.073(2) Uani 0.5 1 d D U P A 2
C14 C 0.9778(13) 0.4920(7) 0.4021(8) 0.058(2) Uani 0.5 1 d D U P A 2
H14 H 0.938652 0.495768 0.456603 0.070 Uiso 0.5 1 calc R U P A 2
C17 C 1.0047(16) 0.4313(7) 0.2778(8) 0.071(3) Uani 0.5 1 d D U P A 2
H17A H 0.949331 0.472719 0.237489 0.106 Uiso 0.5 1 calc R U P A 2
H17B H 0.996505 0.374780 0.270318 0.106 Uiso 0.5 1 calc R U P A 2
H17C H 1.118341 0.449635 0.268459 0.106 Uiso 0.5 1 calc R U P A 2
C1A C 0.816(2) 0.3610(10) 0.4346(12) 0.122(6) Uani 0.5 1 d D U P A 2
H1AA H 0.876476 0.309962 0.456722 0.183 Uiso 0.5 1 calc R U P A 2
H1AB H 0.728004 0.345583 0.410036 0.183 Uiso 0.5 1 calc R U P A 2
H1AC H 0.771952 0.383829 0.480237 0.183 Uiso 0.5 1 calc R U P A 2
O17 O 1.068(3) 0.5504(19) 0.3562(16) 0.040(3) Uani 0.5 1 d . U P A 1
H17D H 1.042423 0.504712 0.333963 0.061 Uiso 0.5 1 d R U P A 1
H17E H 1.189340 0.543914 0.348706 0.061 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
Cu2 Cu1 2.6568(7) . ?
Cu2 O4 1.944(3) . ?
Cu2 O10 1.959(3) 1_655 ?
Cu2 O2 1.958(3) . ?
Cu2 O11 1.956(3) 1_655 ?
Cu2 O3 2.145(3) . ?
O16b C14 1.40(3) . ?
N3b C14 1.458(12) . ?
C14b H14 0.9500 . ?
N3b C17 1.569(12) . ?
C17b H17A 0.9800 . ?
C17b H17B 0.9800 . ?
C17b H17C 0.9800 . ?
N3b C1A 1.473(12) . ?
C1Ab H1AA 0.9800 . ?
C1Ab H1AB 0.9800 . ?
C1Ab H1AC 0.9800 . ?
O17a H17D 0.9771 . ?
O17a H17E 1.0171 . ?
O1 Cu1 1.986(3) . ?
O1 C1 1.251(5) . ?
Cu1 O5 1.956(3) . ?
Cu1 O9 1.989(3) 1_655 ?
Cu1 O12 1.951(3) 1_655 ?
Cu1 O16 2.16(3) . ?
Cu1 O17 2.10(3) . ?
Cu3 O14 1.972(3) 1_545 ?
Cu3 O7 1.960(3) . ?
Cu3 N2 2.036(3) 2_665 ?
Cu3 N1 2.032(3) 2_666 ?
Cu3 O6 2.324(4) . ?
O5 C00Y 1.261(4) . ?
O4 C00Y 1.261(5) . ?
O14 Cu3 1.972(3) 1_565 ?
O14 C10 1.245(5) . ?
O10 Cu2 1.959(3) 1_455 ?
O10 C28 1.251(5) . ?
O9 Cu1 1.990(3) 1_455 ?
O9 C28 1.245(5) . ?
O2 C1 1.246(4) . ?
O7 C15 1.264(5) . ?
O11 Cu2 1.957(3) 1_455 ?
O11 C31 1.259(5) . ?
O12 Cu1 1.951(3) 1_455 ?
O12 C31 1.258(5) . ?
N2 Cu3 2.036(3) 2_665 ?
N2 C24 1.342(4) . ?
N2 C25 1.339(5) . ?
O8 C15 1.236(5) . ?
N1 Cu3 2.032(3) 2_666 ?
N1 C5 1.344(4) . ?
N1 C4 1.322(5) . ?
C6 C7 1.484(5) . ?
C6 C5 1.393(5) . ?
C6 C2 1.409(5) . ?
C18 C19 1.394(5) . ?
C18 C22 1.393(5) . ?
C18 C00Y 1.505(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
O13 C10 1.243(5) . ?
C7 C13 1.381(5) . ?
C7 C8 1.399(5) . ?
C20 C23 1.508(5) . ?
C20 C21 1.380(5) . ?
C29 C23 1.386(5) . ?
C29 C28 1.522(5) . ?
C29 C26 1.391(5) . ?
C5 H5 0.9500 . ?
C23 C24 1.379(5) . ?
C1 C2 1.516(5) . ?
C22 H22 0.9500 . ?
C22 C16 1.378(5) . ?
C31 C12 1.487(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C11 C32 1.386(5) . ?
C11 C12 1.396(5) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.376(5) . ?
C32 C8 1.380(5) . ?
C32 C10 1.515(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.397(5) . ?
C8 H8 0.9500 . ?
C2 C3 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(5) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C16 C15 1.514(5) . ?
O6 H6A 0.9181 . ?
O6 H6B 0.9182 . ?
O15 H15A 0.8688 . ?
O15 H15B 0.8691 . ?
O3 H3A 1.0166 . ?
O3 H3B 1.0168 . ?

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
C14b O16b Cu1 111.0(17) . . ?
O16b C14b N3 111.3(19) . . ?
O16b C14b H14 124.3 . . ?
N3b C14b H14 124.4 . . ?
C1Ab N3b C17 131.6(11) . . ?
O4 Cu2 Cu1 83.94(8) . . ?
O4 Cu2 O10 88.31(14) . 1_655 ?
O4 Cu2 O2 91.40(13) . . ?
O4 Cu2 O11 166.99(12) . 1_655 ?
O4 Cu2 O3 98.64(15) . . ?
O10 Cu2 Cu1 85.31(8) 1_655 . ?
O10 Cu2 O3 99.67(15) 1_655 . ?
O2 Cu2 Cu1 83.60(8) . . ?
O2 Cu2 O10 168.87(12) . 1_655 ?
O2 Cu2 O3 91.37(15) . . ?
O11 Cu2 Cu1 83.07(9) 1_655 . ?
O11 Cu2 O10 89.86(14) 1_655 1_655 ?
O11 Cu2 O2 87.91(13) 1_655 . ?
O11 Cu2 O3 94.37(15) 1_655 . ?
O3 Cu2 Cu1 174.42(13) . . ?
C1 O1 Cu1 121.5(2) . . ?
O1 Cu1 Cu2 84.08(8) . . ?
O1 Cu1 O9 166.45(11) . 1_655 ?
O1 Cu1 O16 98.9(7) . . ?
O1 Cu1 O17 91.1(6) . . ?
O5 Cu1 Cu2 83.90(8) . . ?
O5 Cu1 O1 89.52(13) . . ?
O5 Cu1 O9 88.76(12) . 1_655 ?
O5 Cu1 O16 96.7(10) . . ?
O5 Cu1 O17 95.5(9) . . ?
O9 Cu1 Cu2 82.37(8) 1_655 . ?
O9 Cu1 O16 94.7(7) 1_655 . ?
O9 Cu1 O17 102.5(6) 1_655 . ?
O12 Cu1 Cu2 84.56(9) 1_655 . ?
O12 Cu1 O1 88.33(13) 1_655 . ?
O12 Cu1 O5 168.42(12) 1_655 . ?
O12 Cu1 O9 90.67(13) 1_655 1_655 ?
O12 Cu1 O16 94.9(10) 1_655 . ?
O12 Cu1 O17 95.9(9) 1_655 . ?
O14 Cu3 N2 90.94(11) 1_545 2_665 ?
O14 Cu3 N1 88.57(11) 1_545 2_666 ?
O14 Cu3 O6 88.80(17) 1_545 . ?
O7 Cu3 O14 176.86(11) . 1_545 ?
O7 Cu3 N2 91.61(12) . 2_665 ?
C14b N3b C17 116.3(9) . . ?
N3b C17b H17A 109.5 . . ?
N3b C17b H17B 109.5 . . ?
H17Ab C17b H17B 109.5 . . ?
N3b C17b H17C 109.5 . . ?
H17Bb C17b H17C 109.5 . . ?
H17Ab C17b H17C 109.5 . . ?
C14b N3b C1A 111.6(11) . . ?
N3b C1Ab H1AA 109.5 . . ?
H1AAb C1Ab H1AB 109.5 . . ?
N3b C1Ab H1AB 109.5 . . ?
H1ABb C1Ab H1AC 109.5 . . ?
N3b C1Ab H1AC 109.5 . . ?
H1AAb C1Ab H1AC 109.5 . . ?
H17Da O17a H17E 97.0 . . ?
O17a Cu1 Cu2 175.1(6) . . ?
O16b Cu1 Cu2 177.0(7) . . ?
Cu1 O17a H17D 113.4 . . ?
Cu1 O17a H17E 114.7 . . ?
O7 Cu3 N1 89.14(11) . 2_666 ?
O7 Cu3 O6 89.15(16) . . ?
N2 Cu3 O6 94.90(14) 2_665 . ?
N1 Cu3 N2 172.58(13) 2_666 2_665 ?
N1 Cu3 O6 92.50(14) 2_666 . ?
C00Y O5 Cu1 122.8(2) . . ?
C00Y O4 Cu2 123.4(3) . . ?
C10 O14 Cu3 110.9(2) . 1_565 ?
C28 O10 Cu2 121.6(2) . 1_455 ?
C28 O9 Cu1 123.7(2) . 1_455 ?
C1 O2 Cu2 123.6(2) . . ?
C15 O7 Cu3 121.8(3) . . ?
C31 O11 Cu2 123.9(3) . 1_455 ?
C31 O12 Cu1 122.6(3) . 1_455 ?
C24 N2 Cu3 122.4(2) . 2_665 ?
C25 N2 Cu3 119.9(2) . 2_665 ?
C25 N2 C24 117.7(3) . . ?
C5 N1 Cu3 118.7(2) . 2_666 ?
C4 N1 Cu3 123.2(2) . 2_666 ?
C4 N1 C5 118.0(3) . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C2 116.6(3) . . ?
C2 C6 C7 125.7(3) . . ?
C19 C18 C00Y 119.3(3) . . ?
C22 C18 C19 119.9(3) . . ?
C22 C18 C00Y 120.7(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C13 C7 C6 119.5(3) . . ?
C13 C7 C8 119.2(3) . . ?
C8 C7 C6 121.1(3) . . ?
C19 C20 C23 120.0(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 C23 119.9(3) . . ?
C23 C29 C28 123.8(3) . . ?
C23 C29 C26 118.3(3) . . ?
C26 C29 C28 117.9(3) . . ?
N1 C5 C6 124.2(3) . . ?
N1 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C29 C23 C20 125.4(3) . . ?
C24 C23 C20 116.8(3) . . ?
C24 C23 C29 117.8(3) . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 O1 127.0(3) . . ?
O2 C1 C2 116.7(3) . . ?
C18 C22 H22 120.0 . . ?
C16 C22 C18 120.0(3) . . ?
C16 C22 H22 120.0 . . ?
O11 C31 C12 117.1(3) . . ?
O12 C31 O11 125.5(4) . . ?
O12 C31 C12 117.5(3) . . ?
O10 C28 C29 115.3(3) . . ?
O9 C28 O10 127.0(3) . . ?
O9 C28 C29 117.7(3) . . ?
C7 C13 H13 119.6 . . ?
C7 C13 C12 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C32 C11 H11 119.6 . . ?
C32 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
N2 C24 C23 124.2(3) . . ?
N2 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O5 C00Y O4 125.6(4) . . ?
O5 C00Y C18 117.5(3) . . ?
O4 C00Y C18 116.9(3) . . ?
C29 C26 H26 120.0 . . ?
C25 C26 C29 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C11 C32 C10 119.4(3) . . ?
C8 C32 C11 119.5(3) . . ?
C8 C32 C10 121.1(3) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.5(3) . . ?
C16 C21 H21 119.7 . . ?
C13 C12 C31 120.8(3) . . ?
C11 C12 C31 120.2(3) . . ?
C11 C12 C13 118.9(3) . . ?
C7 C8 H8 119.6 . . ?
C32 C8 C7 120.7(3) . . ?
C32 C8 H8 119.6 . . ?
O14 C10 O13 124.2(4) . . ?
O14 C10 C32 117.4(3) . . ?
O13 C10 C32 118.4(4) . . ?
C6 C2 C1 122.0(3) . . ?
C3 C2 C6 119.0(3) . . ?
C3 C2 C1 118.9(3) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C3 122.4(4) . . ?
C3 C4 H4 118.8 . . ?
N2 C25 C26 121.9(3) . . ?
N2 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C22 C16 C21 119.6(3) . . ?
C22 C16 C15 121.1(3) . . ?
C21 C16 C15 119.2(3) . . ?
O7 C15 C16 115.4(3) . . ?
O8 C15 O7 125.9(4) . . ?
O8 C15 C16 118.6(3) . . ?
Cu3 O6 H6A 111.9 . . ?
Cu3 O6 H6B 112.0 . . ?
H6A O6 H6B 102.1 . . ?
H15A O15 H15B 104.6 . . ?
Cu2 O3 H3A 128.3 . . ?
Cu2 O3 H3B 129.3 . . ?
H3A O3 H3B 102.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17b N3b C14b O16b 0(2) . . . . ?
C1Ab N3b C14b O16b 173.5(18) . . . . ?
Cu2 O4 C00Y O5 7.6(6) . . . . ?
Cu2 O4 C00Y C18 -169.4(2) . . . . ?
Cu2 O10 C28 O9 -1.1(6) 1_455 . . . ?
Cu2 O10 C28 C29 176.9(2) 1_455 . . . ?
Cu2 O2 C1 O1 -1.7(6) . . . . ?
Cu2 O2 C1 C2 175.1(2) . . . . ?
Cu2 O11 C31 O12 7.9(6) 1_455 . . . ?
Cu2 O11 C31 C12 -170.9(3) 1_455 . . . ?
O1 C1 C2 C6 -158.9(4) . . . . ?
O1 C1 C2 C3 24.4(6) . . . . ?
Cu1 O16b C14b N3b 106.5(17) . . . . ?
Cu1 O1 C1 O2 5.2(6) . . . . ?
Cu1 O1 C1 C2 -171.5(2) . . . . ?
Cu1 O5 C00Y O4 -6.6(5) . . . . ?
Cu1 O5 C00Y C18 170.3(2) . . . . ?
Cu1 O9 C28 O10 3.1(6) 1_455 . . . ?
Cu1 O9 C28 C29 -174.9(2) 1_455 . . . ?
Cu1 O12 C31 O11 -4.5(6) 1_455 . . . ?
Cu1 O12 C31 C12 174.3(2) 1_455 . . . ?
Cu3 O14 C10 O13 3.8(5) 1_565 . . . ?
Cu3 O14 C10 C32 -177.7(3) 1_565 . . . ?
Cu3 O7 C15 O8 -3.1(5) . . . . ?
Cu3 O7 C15 C16 176.6(2) . . . . ?
Cu3 N2 C24 C23 -176.7(3) 2_665 . . . ?
Cu3 N2 C25 C26 176.5(3) 2_665 . . . ?
Cu3 N1 C5 C6 -175.3(3) 2_666 . . . ?
Cu3 N1 C4 C3 174.6(3) 2_666 . . . ?
O2 C1 C2 C6 24.0(5) . . . . ?
O2 C1 C2 C3 -152.7(4) . . . . ?
O11 C31 C12 C13 170.1(4) . . . . ?
O11 C31 C12 C11 -7.2(5) . . . . ?
O12 C31 C12 C13 -8.8(5) . . . . ?
O12 C31 C12 C11 173.9(4) . . . . ?
N1 C4 C3 C2 0.8(7) . . . . ?
C6 C7 C13 C12 173.2(3) . . . . ?
C6 C7 C8 C32 -174.9(3) . . . . ?
C6 C2 C3 C4 0.3(6) . . . . ?
C18 C19 C20 C23 -170.6(3) . . . . ?
C18 C19 C20 C21 3.3(5) . . . . ?
C18 C22 C16 C21 2.3(5) . . . . ?
C18 C22 C16 C15 -177.7(3) . . . . ?
C19 C18 C22 C16 0.0(5) . . . . ?
C19 C18 C00Y O5 -172.3(3) . . . . ?
C19 C18 C00Y O4 5.0(5) . . . . ?
C19 C20 C23 C29 -73.9(5) . . . . ?
C19 C20 C23 C24 104.7(4) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
C7 C6 C5 N1 175.8(3) . . . . ?
C7 C6 C2 C1 7.4(6) . . . . ?
C7 C6 C2 C3 -175.9(4) . . . . ?
C7 C13 C12 C31 -175.9(3) . . . . ?
C7 C13 C12 C11 1.5(6) . . . . ?
C20 C23 C24 N2 -177.9(3) . . . . ?
C20 C21 C16 C22 -1.9(5) . . . . ?
C20 C21 C16 C15 178.1(3) . . . . ?
C29 C23 C24 N2 0.9(6) . . . . ?
C29 C26 C25 N2 -0.4(7) . . . . ?
C5 N1 C4 C3 -1.3(6) . . . . ?
C5 C6 C7 C13 -99.4(4) . . . . ?
C5 C6 C7 C8 76.3(4) . . . . ?
C5 C6 C2 C1 -177.4(3) . . . . ?
C5 C6 C2 C3 -0.8(5) . . . . ?
C23 C20 C21 C16 172.9(3) . . . . ?
C23 C29 C28 O10 162.1(4) . . . . ?
C23 C29 C28 O9 -19.7(6) . . . . ?
C23 C29 C26 C25 2.9(6) . . . . ?
C1 C2 C3 C4 177.1(4) . . . . ?
C22 C18 C19 C20 -2.9(5) . . . . ?
C22 C18 C00Y O5 3.7(5) . . . . ?
C22 C18 C00Y O4 -179.1(3) . . . . ?
C22 C16 C15 O7 -19.3(5) . . . . ?
C22 C16 C15 O8 160.4(4) . . . . ?
C28 C29 C23 C20 -6.0(6) . . . . ?
C28 C29 C23 C24 175.3(3) . . . . ?
C28 C29 C26 C25 -175.6(4) . . . . ?
C13 C7 C8 C32 0.8(5) . . . . ?
C11 C32 C8 C7 2.0(6) . . . . ?
C11 C32 C10 O14 -157.2(4) . . . . ?
C11 C32 C10 O13 21.4(6) . . . . ?
C24 N2 C25 C26 -1.9(6) . . . . ?
C00Y C18 C19 C20 173.1(3) . . . . ?
C00Y C18 C22 C16 -175.9(3) . . . . ?
C26 C29 C23 C20 175.5(4) . . . . ?
C26 C29 C23 C24 -3.1(5) . . . . ?
C26 C29 C28 O10 -19.5(5) . . . . ?
C26 C29 C28 O9 158.7(4) . . . . ?
C32 C11 C12 C31 178.8(4) . . . . ?
C32 C11 C12 C13 1.4(6) . . . . ?
C21 C20 C23 C29 112.3(4) . . . . ?
C21 C20 C23 C24 -69.1(4) . . . . ?
C21 C16 C15 O7 160.7(3) . . . . ?
C21 C16 C15 O8 -19.6(5) . . . . ?
C12 C11 C32 C8 -3.2(6) . . . . ?
C12 C11 C32 C10 177.8(4) . . . . ?
C8 C7 C13 C12 -2.6(5) . . . . ?
C8 C32 C10 O14 23.8(5) . . . . ?
C8 C32 C10 O13 -157.6(4) . . . . ?
C10 C32 C8 C7 -179.0(3) . . . . ?
C2 C6 C7 C13 75.7(5) . . . . ?
C2 C6 C7 C8 -108.6(4) . . . . ?
C2 C6 C5 N1 0.3(5) . . . . ?
C4 N1 C5 C6 0.7(6) . . . . ?
C25 N2 C24 C23 1.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 725Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C3H7NO], 1.7[H2O] per Asymmetric Unit 
which account for 194 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.652 0.159 -0.793 612.7 157.7 '4 DMF'
2 0.500 0.500 0.500 111.7 34.0 '3.4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_2
_database_code_depnum_ccdc_archive 'CCDC 2129147'
loop_
_audit_author_name
_audit_author_address
J
;Ningbo Institute of Materials Technology and Engineering, CAS
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H30 Cu3 N6 O13, 3.2[H2O]'
_chemical_formula_sum            'C52 H30 Cu3 N6 O13'
_chemical_formula_weight         1137.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2608(3)
_cell_length_b                   10.6337(4)
_cell_length_c                   13.1879(5)
_cell_angle_alpha                82.3850(10)
_cell_angle_beta                 85.1590(10)
_cell_angle_gamma                70.8160(10)
_cell_volume                     1214.61(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             575
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55416
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4711
_reflns_number_total             5593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX3 (Bruker AXS LLC, 2020)'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.031
_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)+(0.0375P)²+1.3942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cu2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
5.a Rotating group:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C8(H8), C24(H24), C11(H11), C12(H12), C25(H25),
 C15(H15), C20(H20), C21(H21), C17(H17), C26(H26), C16(H16)
;
_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 0.04743(3) 0.66328(3) 0.53730(2) 0.02296(9) Uani 1 1 d . . . . .
O3 O 0.85576(19) 0.64821(17) 0.59894(14) 0.0303(4) Uani 1 1 d . . . . .
O4 O 0.1803(2) 0.50571(18) 0.61377(14) 0.0332(4) Uani 1 1 d . . . . .
O5 O 0.8976(2) 0.42622(17) 0.61417(14) 0.0323(4) Uani 1 1 d . . . . .
O6 O 0.5419(3) 0.87572(18) 0.89505(14) 0.0403(5) Uani 1 1 d . . . . .
N1 N -0.0666(2) 0.84053(19) 0.45785(15) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.4175(2) 0.15812(19) 0.89404(15) 0.0268(4) Uani 1 1 d . . . . .
N3 N 0.2286(2) 0.7301(2) 0.49130(15) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.3140(3) 0.8475(2) 0.9201(2) 0.0612(7) Uani 1 1 d . . . . .
O2 O 0.1296(3) 0.6233(2) 0.74654(19) 0.0639(7) Uani 1 1 d . . . . .
C5 C 0.6202(3) 0.4621(2) 0.73060(17) 0.0224(4) Uani 1 1 d . . . . .
H5 H 0.661998 0.382126 0.701590 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4891(3) 0.4813(2) 0.79498(17) 0.0226(4) Uani 1 1 d . . . . .
C6 C 0.6894(3) 0.5621(2) 0.70925(17) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.1889(3) 0.8377(2) 0.41903(18) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.4316(3) 0.5992(2) 0.84106(18) 0.0263(5) Uani 1 1 d . . . . .
H3 H 0.343301 0.613589 0.883252 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4108(3) 0.3770(2) 0.81373(17) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.8268(3) 0.5413(2) 0.63485(17) 0.0232(4) Uani 1 1 d . . . . .
C23 C 0.0297(3) 0.8983(2) 0.40224(18) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.4800(3) 0.2571(2) 0.87382(18) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.573551 0.245018 0.901191 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2725(3) 0.3926(2) 0.77163(18) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.6321(3) 0.6779(2) 0.75740(18) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.679153 0.743716 0.744663 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1862(3) 0.5199(2) 0.7075(2) 0.0305(5) Uani 1 1 d . . . . .
C24 C -0.2152(3) 0.8972(3) 0.4467(2) 0.0318(5) Uani 1 1 d . . . . .
H24 H -0.282292 0.858831 0.484840 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5046(3) 0.6961(2) 0.82472(18) 0.0250(5) Uani 1 1 d . . . . .
C11 C 0.2864(3) 0.1735(2) 0.8503(2) 0.0319(5) Uani 1 1 d . . . . .
H11 H 0.243824 0.104654 0.862406 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4450(3) 0.8170(2) 0.88366(19) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.2122(3) 0.2876(3) 0.7881(2) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.122752 0.294281 0.757456 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2962(3) 0.8896(2) 0.3625(2) 0.0301(5) Uani 1 1 d . . . . .
C25 C -0.2750(3) 1.0130(3) 0.3792(2) 0.0387(6) Uani 1 1 d . . . . .
H25 H -0.380293 1.050689 0.373570 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3750(3) 0.6731(3) 0.5106(2) 0.0317(5) Uani 1 1 d . . . . .
H15 H 0.402637 0.600886 0.561260 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2425(3) 1.0034(3) 0.2882(2) 0.0396(6) Uani 1 1 d . . . . .
H20 H 0.312807 1.036044 0.248148 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0207(3) 1.0130(2) 0.3319(2) 0.0325(5) Uani 1 1 d . . . . .
C21 C 0.0913(4) 1.0641(3) 0.2752(2) 0.0425(7) Uani 1 1 d . . . . .
H21 H 0.059073 1.140473 0.228585 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4508(3) 0.8243(3) 0.3838(2) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.526298 0.853954 0.347602 0.043 Uiso 1 1 calc R U . . .
C26 C -0.1793(3) 1.0705(3) 0.3219(2) 0.0405(6) Uani 1 1 d . . . . .
H26 H -0.218495 1.147074 0.276548 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4902(3) 0.7176(3) 0.4575(2) 0.0368(6) Uani 1 1 d . . . . .
H16 H 0.592336 0.674708 0.472350 0.044 Uiso 1 1 calc R U . . .
Cu2 Cu 0.500000 0.000000 1.000000 0.04168(15) Uani 1 2 d S U P . .
O7 O 0.7729(6) -0.0053(5) 0.9487(4) 0.0549(11) Uani 0.5 1 d . . P . .
H7A H 0.855294 -0.073797 0.952719 0.082 Uiso 0.5 1 d R U P . .
H7B H 0.803769 0.061248 0.923397 0.082 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 O3 1.9355(16) 1_455 ?
Cu1 O4 1.9353(17) . ?
Cu1 O5 2.2736(18) 2_666 ?
Cu1 N1 2.0300(19) . ?
Cu1 N3 2.0459(19) . ?
O3 Cu1 1.9355(16) 1_655 ?
O3 C7 1.275(3) . ?
O4 C14 1.273(3) . ?
O5 Cu1 2.2736(18) 2_666 ?
O5 C7 1.238(3) . ?
O6 C1 1.278(3) . ?
O6 Cu2 1.9672(18) 1_565 ?
N1 C23 1.357(3) . ?
N1 C24 1.320(3) . ?
N2 C10 1.347(3) . ?
N2 C11 1.340(3) . ?
N2 Cu2 2.0191(19) . ?
N3 C19 1.359(3) . ?
N3 C15 1.322(3) . ?
O1 C1 1.222(3) . ?
O2 C14 1.214(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.395(3) . ?
C5 C6 1.399(3) . ?
C4 C3 1.391(3) . ?
C4 C9 1.498(3) . ?
C6 C7 1.514(3) . ?
C6 C8 1.387(3) . ?
C19 C23 1.425(3) . ?
C19 C18 1.405(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.393(3) . ?
C9 C10 1.394(3) . ?
C9 C13 1.389(3) . ?
C23 C22 1.402(3) . ?
C10 H10 0.9300 . ?
C13 C14 1.512(3) . ?
C13 C12 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C2 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(4) . ?
C2 C1 1.512(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C18 C20 1.430(4) . ?
C18 C17 1.404(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.361(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(4) . ?
C22 C21 1.436(4) . ?
C22 C26 1.403(4) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.365(4) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
Cu2 O6 1.9672(18) 2_667 ?
Cu2 O6 1.9672(18) 1_545 ?
Cu2 N2 2.0190(19) 2_657 ?
Cu2 O7 2.545(5) . ?
O7 H7A 0.8645 . ?
O7 H7B 0.8647 . ?

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 O5 110.95(7) 1_455 2_666 ?
O3 Cu1 N1 90.19(7) 1_455 . ?
O3 Cu1 N3 163.30(8) 1_455 . ?
O4 Cu1 O3 96.94(7) . 1_455 ?
O4 Cu1 O5 93.99(7) . 2_666 ?
O4 Cu1 N1 171.44(8) . . ?
O4 Cu1 N3 90.93(8) . . ?
N1 Cu1 O5 87.85(7) . 2_666 ?
N1 Cu1 N3 80.99(8) . . ?
N3 Cu1 O5 83.03(7) . 2_666 ?
C7 O3 Cu1 127.41(15) . 1_655 ?
C14 O4 Cu1 113.22(16) . . ?
C7 O5 Cu1 131.62(16) . 2_666 ?
C1 O6 Cu2 119.44(18) . 1_565 ?
C23 N1 Cu1 112.20(15) . . ?
C24 N1 Cu1 129.25(17) . . ?
C24 N1 C23 118.2(2) . . ?
C10 N2 Cu2 122.24(17) . . ?
C11 N2 C10 118.2(2) . . ?
C11 N2 Cu2 119.15(16) . . ?
C19 N3 Cu1 111.54(15) . . ?
C15 N3 Cu1 129.25(17) . . ?
C15 N3 C19 118.4(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C9 120.6(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 C9 120.4(2) . . ?
C5 C6 C7 119.5(2) . . ?
C8 C6 C5 119.5(2) . . ?
C8 C6 C7 121.0(2) . . ?
N3 C19 C23 116.7(2) . . ?
N3 C19 C18 123.1(2) . . ?
C18 C19 C23 120.2(2) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C10 C9 C4 119.3(2) . . ?
C13 C9 C4 122.8(2) . . ?
C13 C9 C10 117.9(2) . . ?
O3 C7 C6 114.6(2) . . ?
O5 C7 O3 126.8(2) . . ?
O5 C7 C6 118.6(2) . . ?
N1 C23 C19 116.8(2) . . ?
N1 C23 C22 123.2(2) . . ?
C22 C23 C19 120.0(2) . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C9 C13 C14 122.1(2) . . ?
C12 C13 C9 119.1(2) . . ?
C12 C13 C14 118.9(2) . . ?
C6 C8 H8 119.8 . . ?
C6 C8 C2 120.3(2) . . ?
C2 C8 H8 119.8 . . ?
O4 C14 C13 114.0(2) . . ?
O2 C14 O4 125.9(2) . . ?
O2 C14 C13 120.1(2) . . ?
N1 C24 H24 118.9 . . ?
N1 C24 C25 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C3 C2 C1 118.5(2) . . ?
C8 C2 C3 119.7(2) . . ?
C8 C2 C1 121.8(2) . . ?
N2 C11 H11 118.8 . . ?
N2 C11 C12 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
O6 C1 C2 115.5(2) . . ?
O1 C1 O6 125.2(3) . . ?
O1 C1 C2 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.3 . . ?
C19 C18 C20 118.8(2) . . ?
C17 C18 C19 116.7(2) . . ?
C17 C18 C20 124.5(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
N3 C15 H15 118.8 . . ?
N3 C15 C16 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C18 C20 H20 119.5 . . ?
C21 C20 C18 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 C26 117.1(2) . . ?
C26 C22 C21 124.2(2) . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C25 C26 C22 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C22 C26 H26 120.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
O6 Cu2 O6 180.0 2_667 1_545 ?
O6 Cu2 N2 90.84(8) 1_545 . ?
O6 Cu2 N2 90.84(8) 2_667 2_657 ?
O6 Cu2 N2 89.16(8) 1_545 2_657 ?
O6 Cu2 N2 89.16(8) 2_667 . ?
O6 Cu2 O7 98.01(12) 2_667 . ?
O6 Cu2 O7 81.99(12) 1_545 . ?
N2 Cu2 N2 180.0 2_657 . ?
N2 Cu2 O7 89.28(13) 2_657 . ?
N2 Cu2 O7 90.72(13) . . ?
Cu2 O7 H7A 127.8 . . ?
Cu2 O7 H7B 127.6 . . ?
H7A O7 H7B 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C7 O5 -21.0(4) 1_655 . . . ?
Cu1 O3 C7 C6 159.80(15) 1_655 . . . ?
Cu1 O4 C14 O2 -7.4(4) . . . . ?
Cu1 O4 C14 C13 172.40(15) . . . . ?
Cu1 O5 C7 O3 -56.7(3) 2_666 . . . ?
Cu1 O5 C7 C6 122.5(2) 2_666 . . . ?
Cu1 N1 C23 C19 -8.3(3) . . . . ?
Cu1 N1 C23 C22 172.47(19) . . . . ?
Cu1 N1 C24 C25 -172.3(2) . . . . ?
Cu1 N3 C19 C23 10.9(3) . . . . ?
Cu1 N3 C19 C18 -169.32(19) . . . . ?
Cu1 N3 C15 C16 167.0(2) . . . . ?
N1 C23 C22 C21 -178.5(2) . . . . ?
N1 C23 C22 C26 1.5(4) . . . . ?
N1 C24 C25 C26 0.5(4) . . . . ?
N2 C11 C12 C13 -1.7(4) . . . . ?
N3 C19 C23 N1 -1.8(3) . . . . ?
N3 C19 C23 C22 177.4(2) . . . . ?
N3 C19 C18 C20 -179.9(2) . . . . ?
N3 C19 C18 C17 0.1(4) . . . . ?
N3 C15 C16 C17 0.7(4) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C5 C4 C9 C10 71.9(3) . . . . ?
C5 C4 C9 C13 -106.5(3) . . . . ?
C5 C6 C7 O3 161.7(2) . . . . ?
C5 C6 C7 O5 -17.6(3) . . . . ?
C5 C6 C8 C2 -1.5(3) . . . . ?
C4 C5 C6 C7 -176.9(2) . . . . ?
C4 C5 C6 C8 3.8(3) . . . . ?
C4 C3 C2 C8 3.3(4) . . . . ?
C4 C3 C2 C1 -174.9(2) . . . . ?
C4 C9 C10 N2 -179.8(2) . . . . ?
C4 C9 C13 C14 -3.1(4) . . . . ?
C4 C9 C13 C12 176.3(2) . . . . ?
C6 C5 C4 C3 -2.6(3) . . . . ?
C6 C5 C4 C9 177.0(2) . . . . ?
C6 C8 C2 C3 -2.1(4) . . . . ?
C6 C8 C2 C1 176.1(2) . . . . ?
C19 N3 C15 C16 -1.7(4) . . . . ?
C19 C23 C22 C21 2.4(4) . . . . ?
C19 C23 C22 C26 -177.7(2) . . . . ?
C19 C18 C20 C21 2.9(4) . . . . ?
C19 C18 C17 C16 -1.1(4) . . . . ?
C3 C4 C9 C10 -108.6(3) . . . . ?
C3 C4 C9 C13 73.0(3) . . . . ?
C3 C2 C1 O6 156.0(2) . . . . ?
C3 C2 C1 O1 -20.8(4) . . . . ?
C9 C4 C3 C2 179.4(2) . . . . ?
C9 C13 C14 O4 112.7(3) . . . . ?
C9 C13 C14 O2 -67.5(4) . . . . ?
C9 C13 C12 C11 3.6(4) . . . . ?
C7 C6 C8 C2 179.3(2) . . . . ?
C23 N1 C24 C25 0.5(4) . . . . ?
C23 C19 C18 C20 -0.2(4) . . . . ?
C23 C19 C18 C17 179.8(2) . . . . ?
C23 C22 C21 C20 0.3(4) . . . . ?
C23 C22 C26 C25 -0.4(4) . . . . ?
C10 N2 C11 C12 -1.7(4) . . . . ?
C10 C9 C13 C14 178.5(2) . . . . ?
C10 C9 C13 C12 -2.1(3) . . . . ?
C13 C9 C10 N2 -1.3(3) . . . . ?
C8 C6 C7 O3 -19.0(3) . . . . ?
C8 C6 C7 O5 161.7(2) . . . . ?
C8 C2 C1 O6 -22.2(3) . . . . ?
C8 C2 C1 O1 161.0(3) . . . . ?
C14 C13 C12 C11 -177.1(2) . . . . ?
C24 N1 C23 C19 177.6(2) . . . . ?
C24 N1 C23 C22 -1.5(3) . . . . ?
C24 C25 C26 C22 -0.5(4) . . . . ?
C11 N2 C10 C9 3.2(4) . . . . ?
C12 C13 C14 O4 -66.6(3) . . . . ?
C12 C13 C14 O2 113.1(3) . . . . ?
C18 C19 C23 N1 178.4(2) . . . . ?
C18 C19 C23 C22 -2.4(3) . . . . ?
C18 C20 C21 C22 -3.0(5) . . . . ?
C18 C17 C16 C15 0.7(4) . . . . ?
C15 N3 C19 C23 -178.5(2) . . . . ?
C15 N3 C19 C18 1.3(4) . . . . ?
C20 C18 C17 C16 179.0(3) . . . . ?
C21 C22 C26 C25 179.6(3) . . . . ?
C17 C18 C20 C21 -177.1(3) . . . . ?
C26 C22 C21 C20 -179.6(3) . . . . ?
Cu2 O6 C1 O1 13.4(4) 1_565 . . . ?
Cu2 O6 C1 C2 -163.10(16) 1_565 . . . ?
Cu2 N2 C10 C9 -169.24(17) . . . . ?
Cu2 N2 C11 C12 171.0(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 32 electrons were 
found in a volume of 180Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.2[H2O] per Asymmetric Unit 
which account for 32 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 179.7 32.0 '3.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2129156'
loop_
_audit_author_name
_audit_author_address
CJ
;Ningbo Institute of Materials Technology and Engineering, CAS
China
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         
'C56 H40.484 Cu8 N5 O37.242, 0.758(H2 O), 4.2[C3H7NO]'
_chemical_formula_sum            'C56 H42 Cu8 N5 O38'
_chemical_formula_weight         1901.334
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96906 0.60856 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   27.4616(7)
_cell_length_b                   23.3296(6)
_cell_length_c                   14.1872(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.775(1)
_cell_angle_gamma                90
_cell_volume                     8747.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      68.554
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7080.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       plate
_exptl_crystal_F_000             3745.298
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46824
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.55
_diffrn_reflns_theta_min         2.53
_diffrn_ambient_temperature      289.0
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -33
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7344
_reflns_number_total             8018
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX3 (Bruker AXS LLC, 2020)'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.8180
_refine_diff_density_min         -0.6413
_refine_diff_density_rms         0.1177
_refine_ls_d_res_high            0.8282
_refine_ls_d_res_low             17.4897
_refine_ls_goodness_of_fit_ref   1.0349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.0007
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+25.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1370
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2Sa,H2Sb} of O2S, {H1Sa,H1Sb} of O1S, {H1Sc,H1Sd} of O1SA
 At 1.5 times of:
  All O(H) groups, {H4a,H4b} of O4, {H7Aa,H7Ab} of O7A, {H7a,H7b} of O7
2. Restrained distances
 H1Sc-H1Sd
 1.43 with sigma of 0.01
 O1SA-H1Sc = O1SA-H1Sd
 0.85 with sigma of 0.001
 H7Aa-H7Ab
 1.43 with sigma of 0.01
 O7A-H7Aa = O7A-H7Ab
 0.85 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O1S) = Uanis(O1SA)
Uanis(O7) = Uanis(O7A)
4. Others
 Sof(O7A)=Sof(H7Aa)=Sof(H7Ab)=1-FVAR(1)
 Sof(O7)=Sof(H7a)=Sof(H7b)=FVAR(1)
 Sof(O1SA)=Sof(H1Sc)=Sof(H1Sd)=1-FVAR(2)
 Sof(O1S)=Sof(H1Sa)=Sof(H1Sb)=FVAR(2)
 Fixed Sof: O2S(0.5) H2Sa(0.5) H2Sb(0.5)
5.a Riding coordinates:
 O2S(H2Sa,H2Sb), O1S(H1Sa,H1Sb), O7A(H7Aa,H7Ab)
5.b Rotating group:
 O4(H4a,H4b), O7(H7a,H7b)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C17(H17), C18(H18), C19(H19),
 C22(H22), C25(H25), C26(H26), C30(H30)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.799290(17) 0.737650(15) -0.03629(3) 0.02367(13) Uani 1.000000 1 . U .
.
O1 O 0.5 0.6970(3) 0.75 0.138(3) Uani 1.000000 2 S TU P .
N1 N 0.5 0.6443(2) 0.75 0.0710(15) Uani 1.000000 2 S TU P .
Cu2 Cu 0.785950(17) 0.680690(16) 0.18321(3) 0.02499(13) Uani 1.000000 1 . U . .
O2 O 0.52477(13) 0.73273(13) 0.5686(3) 0.0772(11) Uani 1.000000 1 . U . .
H2 H 0.4988(15) 0.7301(7) 0.524(4) 0.1158(16) Uiso 1.000000 1 GR . . .
N2 N 0.73252(9) 0.63440(10) 0.52979(17) 0.0246(5) Uani 1.000000 1 . U . .
C2 C 0.55729(12) 0.60243(14) 0.1548(2) 0.0346(7) Uani 1.000000 1 . U . .
Cu3 Cu 0.673480(15) 0.629620(17) 0.41104(3) 0.02385(12) Uani 1.000000 1 . U . .
O3 O 0.52211(16) 0.61791(15) 0.6994(3) 0.0788(10) Uani 1.000000 1 . U . .
N3 N 0.62018(10) 0.59211(10) 0.30706(17) 0.0275(5) Uani 1.000000 1 . U . .
Cu4 Cu 0.557740(17) 0.657990(19) 0.59263(3) 0.03184(14) Uani 1.000000 1 . U . .
O4 O 0.61556(10) 0.69332(11) 0.68568(19) 0.0484(6) Uani 1.000000 1 . U . .
H4a H 0.6233(10) 0.6754(11) 0.7428(10) 0.0726(9) Uiso 1.000000 1 GR . . .
H4b H 0.6083(5) 0.7282(7) 0.702(2) 0.0726(9) Uiso 1.000000 1 GR . . .
C4 C 0.53970(12) 0.54789(14) 0.1654(2) 0.0350(7) Uani 1.000000 1 . U . .
H4 H 0.51276(12) 0.53261(14) 0.1173(2) 0.0420(8) Uiso 1.000000 1 R . . .
O5 O 0.59495(8) 0.58498(9) 0.59991(15) 0.0310(5) Uani 1.000000 1 . U . .
C5 C 0.56256(12) 0.51630(13) 0.2481(2) 0.0313(6) Uani 1.000000 1 . U . .
H5 H 0.55142(12) 0.47933(13) 0.2553(2) 0.0375(8) Uiso 1.000000 1 R . . .
O6 O 0.62612(8) 0.62788(9) 0.49107(16) 0.0312(5) Uani 1.000000 1 . U . .
O2S O 0.8915(2) 0.7239(3) 0.0156(6) 0.0658(16) Uani 0.500000 1 . . . .
H2Sa H 0.9082(2) 0.7210(3) 0.0819(6) 0.0789(19) Uiso 0.500000 1 R . . .
H2Sb H 0.9097(2) 0.7217(3) -0.0309(6) 0.0789(19) Uiso 0.500000 1 R . . .
O1S O 0.87798(16) 0.69387(18) 0.2609(4) 0.0770(13) Uani 0.791(6) 1 . U . 1
H1Sa H 0.89611(16) 0.72102(18) 0.2364(4) 0.0924(15) Uiso 0.791(6) 1 R . . 1
H1Sb H 0.89425(16) 0.67168(18) 0.3148(4) 0.0924(15) Uiso 0.791(6) 1 R . . 1
O1SA O 0.9175(6) 0.6725(7) 0.2535(16) 0.0770(13) Uani 0.209(6) 1 D U . 2
H1Sc H 0.918(9) 0.670(14) 0.194(5) 0.0924(15) Uiso 0.209(6) 1 DR . . 2
H1Sd H 0.946(4) 0.674(13) 0.295(13) 0.0924(15) Uiso 0.209(6) 1 DR . . 2
C6 C 0.60199(11) 0.53969(12) 0.3202(2) 0.0251(6) Uani 1.000000 1 . U . .
C7 C 0.62602(11) 0.50572(12) 0.4108(2) 0.0250(6) Uani 1.000000 1 . U . .
O13 O 0.55092(14) 0.68783(15) 0.0619(3) 0.0862(13) Uani 1.000000 1 . U . .
C8 C 0.63350(11) 0.52554(12) 0.5077(2) 0.0258(6) Uani 1.000000 1 . U . .
O9 O 0.49024(10) 0.62316(12) 0.0186(2) 0.0524(7) Uani 1.000000 1 . U . .
C9 C 0.61739(11) 0.58337(12) 0.5339(2) 0.0262(6) Uani 1.000000 1 . U . .
O10 O 0.71742(8) 0.64190(9) 0.32623(15) 0.0300(4) Uani 1.000000 1 . U . .
C10 C 0.65327(12) 0.48826(13) 0.5858(2) 0.0306(6) Uani 1.000000 1 . U . .
H10 H 0.65835(12) 0.50148(13) 0.6496(2) 0.0367(7) Uiso 1.000000 1 R . . .
O11 O 0.78495(9) 0.62003(9) 0.27663(16) 0.0342(5) Uani 1.000000 1 . U . .
C11 C 0.63742(12) 0.44903(13) 0.3968(2) 0.0294(6) Uani 1.000000 1 . U . .
H11 H 0.63196(12) 0.43521(13) 0.3333(2) 0.0353(7) Uiso 1.000000 1 R . . .
O12 O 0.78766(10) 0.73827(9) 0.09125(15) 0.0313(5) Uani 1.000000 1 . U . .
H12 H 0.7941(17) 0.765(2) 0.117(3) 0.0470(7) Uiso 1.000000 1 R . . .
C12 C 0.65683(12) 0.41221(13) 0.4753(2) 0.0287(6) Uani 1.000000 1 . U . .
C13 C 0.59823(12) 0.62221(14) 0.2258(2) 0.0329(7) Uani 1.000000 1 . U . .
H13 H 0.61141(12) 0.65798(14) 0.2174(2) 0.0395(8) Uiso 1.000000 1 R . . .
O14 O 0.72704(9) 0.75956(8) 0.72869(14) 0.0299(5) Uani 1.000000 1 . U . .
C14 C 0.66746(13) 0.35089(13) 0.4561(2) 0.0333(7) Uani 1.000000 1 . U . .
O15 O 0.80332(9) 0.73476(9) 0.82542(15) 0.0317(5) Uani 1.000000 1 . U . .
C15 C 0.76701(12) 0.73019(11) 0.75027(19) 0.0247(6) Uani 1.000000 1 . U . .
O16 O 0.79285(10) 0.38300(9) 0.59808(15) 0.0347(5) Uani 1.000000 1 . U . .
C16 C 0.77081(12) 0.68404(12) 0.6788(2) 0.0249(6) Uani 1.000000 1 . U . .
O17 O 0.78868(11) 0.34596(9) 0.44985(16) 0.0401(6) Uani 1.000000 1 . U . .
C17 C 0.73222(12) 0.67635(12) 0.5937(2) 0.0278(6) Uani 1.000000 1 . U . .
H17 H 0.70491(12) 0.70148(12) 0.5805(2) 0.0334(7) Uiso 1.000000 1 R . . .
O18 O 0.66153(14) 0.33569(11) 0.37010(18) 0.0621(9) Uani 1.000000 1 . U . .
C18 C 0.81119(13) 0.64605(14) 0.6979(2) 0.0321(6) Uani 1.000000 1 . U . .
H18 H 0.83792(13) 0.65004(14) 0.7541(2) 0.0385(8) Uiso 1.000000 1 R . . .
O19 O 0.68342(10) 0.31969(9) 0.53149(16) 0.0367(5) Uani 1.000000 1 . U . .
C19 C 0.81118(12) 0.60223(13) 0.6325(2) 0.0300(6) Uani 1.000000 1 . U . .
H19 H 0.83795(12) 0.57638(13) 0.6446(2) 0.0360(7) Uiso 1.000000 1 R . . .
C20 C 0.77136(11) 0.59674(11) 0.54869(19) 0.0222(5) Uani 1.000000 1 . U . .
C21 C 0.76948(11) 0.54782(11) 0.48037(19) 0.0223(5) Uani 1.000000 1 . U . .
C22 C 0.77868(11) 0.49288(12) 0.52078(19) 0.0244(6) Uani 1.000000 1 . U . .
H22 H 0.78497(11) 0.48838(12) 0.58816(19) 0.0292(7) Uiso 1.000000 1 R . . .
C23 C 0.76168(11) 0.55393(12) 0.3787(2) 0.0245(6) Uani 1.000000 1 . U . .
C24 C 0.75423(12) 0.61004(12) 0.32523(19) 0.0250(6) Uani 1.000000 1 . U . .
C25 C 0.76207(14) 0.50547(13) 0.3213(2) 0.0340(7) Uani 1.000000 1 . U . .
H25 H 0.75732(14) 0.50960(13) 0.2542(2) 0.0408(8) Uiso 1.000000 1 R . . .
C26 C 0.76937(14) 0.45169(13) 0.3624(2) 0.0349(7) Uani 1.000000 1 . U . .
H26 H 0.76808(14) 0.41969(13) 0.3227(2) 0.0419(8) Uiso 1.000000 1 R . . .
C27 C 0.77867(12) 0.44504(12) 0.4631(2) 0.0260(6) Uani 1.000000 1 . U . .
C28 C 0.78741(12) 0.38604(12) 0.5074(2) 0.0270(6) Uani 1.000000 1 . U . .
C29 C 0.53138(14) 0.64150(16) 0.0710(3) 0.0428(8) Uani 1.000000 1 . U . .
C30 C 0.66541(12) 0.43233(13) 0.5705(2) 0.0311(6) Uani 1.000000 1 . U . .
H30 H 0.67920(12) 0.40834(13) 0.6233(2) 0.0373(8) Uiso 1.000000 1 R . . .
O7 O 0.64962(13) 0.72326(13) 0.3876(3) 0.0524(9) Uani 0.838(6) 1 . U . 1
H7a H 0.6503(19) 0.7516(6) 0.4366(3) 0.0786(13) Uiso 0.838(6) 1 GR . . 1
H7b H 0.6364(19) 0.7425(6) 0.3266(3) 0.0786(13) Uiso 0.838(6) 1 GR . . 1
O7A O 0.6297(7) 0.7603(7) 0.4239(14) 0.0524(9) Uani 0.162(6) 1 D U . 2
H7Aa H 0.6297(7) 0.7406(7) 0.4763(14) 0.0786(13) Uiso 0.162(6) 1 DR . . 2
H7Ab H 0.6252(7) 0.7453(7) 0.3743(14) 0.0786(13) Uiso 0.162(6) 1 DR . . 2


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 O2S 2.459(6) . ?
Cu1 O12 2.369(3) 7_665 ?
Cu1 O12 1.921(2) . ?
Cu1 O15 1.996(2) 1_554 ?
Cu1 O17 1.974(2) 4_565 ?
Cu1 O19 1.969(2) 6_655 ?
O1 N1 1.230(8) . ?
N1 O3 1.224(4) . ?
N1 O3 1.224(4) 2_656 ?
Cu2 O1S 2.486(4) . ?
Cu2 O11 1.944(2) . ?
Cu2 O12 1.882(2) . ?
Cu2 O14 1.9685(19) 7_666 ?
Cu2 O16 1.956(2) 4_565 ?
O2 H2 0.8200 . ?
O2 Cu4 1.952(3) . ?
N2 Cu3 1.999(2) . ?
N2 C17 1.336(4) . ?
N2 C20 1.351(4) . ?
C2 C4 1.383(5) . ?
C2 C13 1.369(5) . ?
C2 C29 1.514(4) . ?
Cu3 N3 1.977(2) . ?
Cu3 O6 1.946(2) . ?
Cu3 O10 1.943(2) . ?
Cu3 O7 2.279(3) . ?
O3 Cu4 2.221(3) . ?
N3 C6 1.353(4) . ?
N3 C13 1.345(4) . ?
Cu4 O4 1.950(2) . ?
Cu4 O5 1.975(2) . ?
Cu4 O9 1.938(2) 2_655 ?
O4 H4a 0.8849 . ?
O4 H4b 0.8830 . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
O5 C9 1.254(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
O6 C9 1.259(4) . ?
O2S H2Sa 0.9300 . ?
O2S H2Sb 0.9299 . ?
O1S H1Sa 0.9300 . ?
O1S H1Sb 0.9300 . ?
O1SA H1Sc 0.8501(10) . ?
O1SA H1Sd 0.8502(10) . ?
C6 C7 1.501(4) . ?
C7 C8 1.411(4) . ?
C7 C11 1.386(4) . ?
O13 C29 1.229(5) . ?
C8 C9 1.498(4) . ?
C8 C10 1.397(4) . ?
O9 C29 1.247(4) . ?
O10 C24 1.258(4) . ?
C10 H10 0.9300 . ?
C10 C30 1.379(4) . ?
O11 C24 1.248(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
O12 H12 0.72(5) . ?
C12 C14 1.500(4) . ?
C12 C30 1.388(4) . ?
C13 H13 0.9300 . ?
O14 C15 1.259(4) . ?
C14 O18 1.238(4) . ?
C14 O19 1.270(4) . ?
O15 C15 1.251(4) . ?
C15 C16 1.502(4) . ?
O16 C28 1.256(4) . ?
C16 C17 1.384(4) . ?
C16 C18 1.388(4) . ?
O17 C28 1.248(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 C21 1.489(4) . ?
C21 C22 1.399(4) . ?
C21 C23 1.406(4) . ?
C22 H22 0.9300 . ?
C22 C27 1.384(4) . ?
C23 C24 1.499(4) . ?
C23 C25 1.395(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C27 C28 1.505(4) . ?
C30 H30 0.9300 . ?
O7 H7a 0.9548 . ?
O7 H7b 0.9552 . ?
O7A H7Aa 0.8746 . ?
O7A H7Ab 0.7660 . ?

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
O12 Cu1 O2S 98.1(2) . . ?
O12 Cu1 O2S 173.43(15) 7_665 . ?
O15 Cu1 O2S 87.8(2) 1_554 . ?
O15 Cu1 O12 173.67(10) 1_554 . ?
O15 Cu1 O12 90.27(8) 1_554 7_665 ?
O17 Cu1 O2S 90.75(17) 4_565 . ?
O17 Cu1 O12 95.35(10) 4_565 7_665 ?
O17 Cu1 O12 92.49(9) 4_565 . ?
O17 Cu1 O15 85.11(9) 4_565 1_554 ?
O19 Cu1 O2S 84.10(16) 6_655 . ?
O19 Cu1 O12 93.46(9) 6_655 . ?
O19 Cu1 O12 89.59(9) 6_655 7_665 ?
O19 Cu1 O15 89.40(9) 6_655 1_554 ?
O19 Cu1 O17 172.62(11) 6_655 4_565 ?
O3 N1 O1 120.2(3) 2_656 . ?
O3 N1 O1 120.2(3) . . ?
O3 N1 O3 119.7(5) 2_656 . ?
O11 Cu2 O1S 89.35(15) . . ?
O12 Cu2 O1S 90.30(15) . . ?
O12 Cu2 O11 178.70(9) . . ?
O14 Cu2 O1S 88.20(12) 7_666 . ?
O14 Cu2 O11 92.52(9) 7_666 . ?
O14 Cu2 O12 88.72(9) 7_666 . ?
O16 Cu2 O1S 96.34(13) 4_565 . ?
O16 Cu2 O11 83.67(9) 4_565 . ?
O16 Cu2 O12 95.12(9) 4_565 . ?
O16 Cu2 O14 174.02(10) 4_565 7_666 ?
Cu4 O2 H2 109.5 . . ?
C17 N2 Cu3 117.4(2) . . ?
C20 N2 Cu3 123.14(18) . . ?
C20 N2 C17 119.5(2) . . ?
C13 C2 C4 118.1(3) . . ?
C29 C2 C4 122.4(3) . . ?
C29 C2 C13 119.4(3) . . ?
N3 Cu3 N2 156.91(10) . . ?
O6 Cu3 N2 91.55(10) . . ?
O6 Cu3 N3 87.10(10) . . ?
O10 Cu3 N2 90.90(10) . . ?
O10 Cu3 N3 93.53(10) . . ?
O10 Cu3 O6 172.17(9) . . ?
O7 Cu3 N2 101.80(11) . . ?
O7 Cu3 N3 100.97(12) . . ?
O7 Cu3 O6 83.90(11) . . ?
O7 Cu3 O10 88.33(11) . . ?
Cu4 O3 N1 124.7(3) . . ?
C6 N3 Cu3 121.56(19) . . ?
C13 N3 Cu3 118.5(2) . . ?
C13 N3 C6 119.6(3) . . ?
O3 Cu4 O2 103.06(17) . . ?
O4 Cu4 O2 89.68(12) . . ?
O4 Cu4 O3 98.32(15) . . ?
O5 Cu4 O2 171.42(16) . . ?
O5 Cu4 O3 85.35(11) . . ?
O5 Cu4 O4 90.84(11) . . ?
O9 Cu4 O2 92.97(12) 2_655 . ?
O9 Cu4 O3 92.90(16) 2_655 . ?
O9 Cu4 O4 167.57(14) 2_655 . ?
O9 Cu4 O5 84.75(10) 2_655 . ?
H4a O4 Cu4 111.6 . . ?
H4b O4 Cu4 111.3 . . ?
H4b O4 H4a 102.5 . . ?
H4 C4 C2 120.31(18) . . ?
C5 C4 C2 119.4(3) . . ?
C5 C4 H4 120.31(19) . . ?
C9 O5 Cu4 109.83(18) . . ?
H5 C5 C4 119.99(19) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 119.99(17) . . ?
C9 O6 Cu3 122.97(18) . . ?
H2Sa O2S Cu1 119.9 . . ?
H2Sb O2S Cu1 120.1 . . ?
H2Sb O2S H2Sa 120.0 . . ?
H1Sa O1S Cu2 120.1 . . ?
H1Sb O1S Cu2 119.9 . . ?
H1Sb O1S H1Sa 120.0 . . ?
H1Sd O1SA H1Sc 114.6(12) . . ?
C5 C6 N3 119.9(3) . . ?
C7 C6 N3 120.1(2) . . ?
C7 C6 C5 119.9(3) . . ?
C8 C7 C6 125.1(3) . . ?
C11 C7 C6 116.4(3) . . ?
C11 C7 C8 118.3(3) . . ?
C9 C8 C7 124.2(3) . . ?
C10 C8 C7 119.4(3) . . ?
C10 C8 C9 116.2(2) . . ?
C29 O9 Cu4 130.3(2) . 2_655 ?
O6 C9 O5 122.2(3) . . ?
C8 C9 O5 116.8(3) . . ?
C8 C9 O6 121.0(3) . . ?
C24 O10 Cu3 123.79(18) . . ?
H10 C10 C8 119.26(17) . . ?
C30 C10 C8 121.5(3) . . ?
C30 C10 H10 119.26(18) . . ?
C24 O11 Cu2 130.5(2) . . ?
H11 C11 C7 119.12(17) . . ?
C12 C11 C7 121.8(3) . . ?
C12 C11 H11 119.12(17) . . ?
Cu2 O12 Cu1 133.58(12) . . ?
Cu2 O12 Cu1 100.63(10) . 7_665 ?
H12 O12 Cu1 114(4) . . ?
H12 O12 Cu1 93(4) . 7_665 ?
H12 O12 Cu2 108(4) . . ?
C14 C12 C11 119.6(3) . . ?
C30 C12 C11 119.8(3) . . ?
C30 C12 C14 120.6(3) . . ?
N3 C13 C2 122.8(3) . . ?
H13 C13 C2 118.61(18) . . ?
H13 C13 N3 118.61(18) . . ?
C15 O14 Cu2 121.83(18) . 7_666 ?
O18 C14 C12 118.2(3) . . ?
O19 C14 C12 115.7(3) . . ?
O19 C14 O18 126.1(3) . . ?
C15 O15 Cu1 126.6(2) . 1_556 ?
O15 C15 O14 127.0(3) . . ?
C16 C15 O14 116.2(2) . . ?
C16 C15 O15 116.8(3) . . ?
C28 O16 Cu2 132.12(19) . 4_566 ?
C17 C16 C15 120.3(3) . . ?
C18 C16 C15 121.6(3) . . ?
C18 C16 C17 118.0(3) . . ?
C28 O17 Cu1 134.81(19) . 4_566 ?
C16 C17 N2 122.8(3) . . ?
H17 C17 N2 118.58(17) . . ?
H17 C17 C16 118.58(17) . . ?
H18 C18 C16 120.43(17) . . ?
C19 C18 C16 119.1(3) . . ?
C19 C18 H18 120.43(18) . . ?
C14 O19 Cu1 127.7(2) . 6_645 ?
H19 C19 C18 119.96(18) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.96(16) . . ?
C19 C20 N2 120.4(2) . . ?
C21 C20 N2 118.9(2) . . ?
C21 C20 C19 120.6(2) . . ?
C22 C21 C20 117.7(2) . . ?
C23 C21 C20 123.9(2) . . ?
C23 C21 C22 118.3(2) . . ?
H22 C22 C21 119.15(15) . . ?
C27 C22 C21 121.7(2) . . ?
C27 C22 H22 119.15(16) . . ?
C24 C23 C21 124.7(2) . . ?
C25 C23 C21 119.5(2) . . ?
C25 C23 C24 115.7(2) . . ?
O11 C24 O10 124.2(3) . . ?
C23 C24 O10 120.6(3) . . ?
C23 C24 O11 115.0(3) . . ?
H25 C25 C23 119.48(16) . . ?
C26 C25 C23 121.0(3) . . ?
C26 C25 H25 119.48(17) . . ?
H26 C26 C25 119.92(17) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.92(17) . . ?
C26 C27 C22 119.2(3) . . ?
C28 C27 C22 121.1(2) . . ?
C28 C27 C26 119.7(2) . . ?
O17 C28 O16 127.7(3) . . ?
C27 C28 O16 116.1(2) . . ?
C27 C28 O17 116.2(2) . . ?
O13 C29 C2 119.1(3) . . ?
O9 C29 C2 114.7(3) . . ?
O9 C29 O13 126.1(3) . . ?
C12 C30 C10 119.3(3) . . ?
H30 C30 C10 120.35(18) . . ?
H30 C30 C12 120.35(17) . . ?
H7a O7 Cu3 127.5 . . ?
H7b O7 Cu3 127.3 . . ?
H7b O7 H7a 105.3 . . ?
H7Ab O7A H7Aa 120.2 . . ?

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 O15 C15 O14 49.6(2) 1_556 . . . ?
Cu1 O15 C15 C16 -129.1(2) 1_556 . . . ?
Cu1 O17 C28 O16 -0.5(4) 4_566 . . . ?
Cu1 O17 C28 C27 179.1(3) 4_566 . . . ?
Cu1 O19 C14 C12 179.3(3) 6_645 . . . ?
Cu1 O19 C14 O18 -3.0(4) 6_645 . . . ?
O1 N1 O3 Cu4 -6.23(14) . . 2_656 2_656 ?
O1 N1 O3 Cu4 -6.23(14) . . . . ?
Cu2 O11 C24 O10 -4.6(3) . . . . ?
Cu2 O11 C24 C23 171.1(2) . . . . ?
Cu2 O14 C15 O15 -1.7(2) 7_666 . . . ?
Cu2 O14 C15 C16 176.95(19) 7_666 . . . ?
Cu2 O16 C28 O17 -20.4(3) 4_566 . . . ?
Cu2 O16 C28 C27 160.0(3) 4_566 . . . ?
N2 C17 C16 C15 -176.9(3) . . . . ?
N2 C17 C16 C18 -0.4(4) . . . . ?
N2 C20 C19 C18 0.7(3) . . . . ?
N2 C20 C21 C22 -129.9(3) . . . . ?
N2 C20 C21 C23 53.6(3) . . . . ?
C2 C4 C5 C6 1.2(4) . . . . ?
C2 C13 N3 Cu3 -172.5(3) . . . . ?
C2 C13 N3 C6 0.8(4) . . . . ?
C2 C29 O9 Cu4 177.36(19) . . . 2_655 ?
Cu3 N3 C6 C5 176.1(2) . . . . ?
Cu3 N3 C6 C7 -6.7(3) . . . . ?
Cu3 O6 C9 O5 165.6(2) . . . . ?
Cu3 O6 C9 C8 -14.5(2) . . . . ?
Cu3 O10 C24 O11 -174.2(2) . . . . ?
Cu3 O10 C24 C23 10.3(2) . . . . ?
N3 C6 C5 C4 -4.0(3) . . . . ?
N3 C6 C7 C8 54.4(3) . . . . ?
N3 C6 C7 C11 -131.5(3) . . . . ?
Cu4 O5 C9 O6 18.8(2) . . . . ?
Cu4 O5 C9 C8 -161.14(17) . . . . ?
Cu4 O9 C29 O13 -0.3(5) 2_655 . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
O5 C9 C8 C7 134.0(3) . . . . ?
O5 C9 C8 C10 -40.6(3) . . . . ?
C5 C6 C7 C8 -128.4(3) . . . . ?
C5 C6 C7 C11 45.7(3) . . . . ?
O6 C9 C8 C7 -45.9(3) . . . . ?
O6 C9 C8 C10 139.6(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C6 C7 C8 C10 175.7(3) . . . . ?
C6 C7 C11 C12 -175.9(3) . . . . ?
C7 C8 C10 C30 -0.4(3) . . . . ?
C7 C11 C12 C14 178.7(3) . . . . ?
C7 C11 C12 C30 -0.3(4) . . . . ?
C8 C10 C30 C12 -1.4(4) . . . . ?
O10 C24 C23 C21 -61.0(3) . . . . ?
O10 C24 C23 C25 120.9(3) . . . . ?
C10 C30 C12 C11 1.7(4) . . . . ?
C10 C30 C12 C14 -177.3(3) . . . . ?
O11 C24 C23 C21 123.1(3) . . . . ?
O11 C24 C23 C25 -55.0(3) . . . . ?
C11 C12 C14 O18 4.5(4) . . . . ?
C11 C12 C14 O19 -177.6(3) . . . . ?
O14 C15 C16 C17 1.3(3) . . . . ?
O14 C15 C16 C18 -175.0(3) . . . . ?
O15 C15 C16 C17 -179.8(3) . . . . ?
O15 C15 C16 C18 3.8(3) . . . . ?
C15 C16 C18 C19 176.0(3) . . . . ?
O16 C28 C27 C22 2.4(4) . . . . ?
O16 C28 C27 C26 -176.3(3) . . . . ?
C16 C18 C19 C20 0.3(4) . . . . ?
O17 C28 C27 C22 -177.3(3) . . . . ?
O17 C28 C27 C26 4.1(4) . . . . ?
C18 C19 C20 C21 -176.6(3) . . . . ?
C19 C20 C21 C22 47.4(3) . . . . ?
C19 C20 C21 C23 -129.2(3) . . . . ?
C20 C21 C22 C27 -178.7(3) . . . . ?
C20 C21 C23 C24 0.0(4) . . . . ?
C20 C21 C23 C25 178.1(3) . . . . ?
C21 C22 C27 C26 0.1(4) . . . . ?
C21 C22 C27 C28 -178.5(3) . . . . ?
C21 C23 C25 C26 0.8(4) . . . . ?
C22 C27 C26 C25 2.3(4) . . . . ?
C23 C25 C26 C27 -2.7(4) . . . . ?
C25 C26 C27 C28 -179.1(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 682 electrons were 
found in a volume of 2304Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4.2[C3H7NO] per Asymmetric Unit 
which account for 672 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.845 1152.1 340.9 '8.4 DMF'
2 0.500 0.000 -0.169 1152.1 340.9 '8.4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1SA H1Sc 1 0.8500 0.0010 -0.0001
O1SA H1Sd 1 0.8500 0.0010 -0.0002
H1Sc H1Sd 1 1.4300 0.0100 -0.0006
O7A H7Aa 1 0.8500 0.0010 -0.0246
O7A H7Ab 1 0.8500 0.0010 0.0840
H7Aa H7Ab 1 1.4300 0.0100 0.0066

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Cu1 O2S 0.0100
Cu1 O12 0.0100
O1 N1 0.0200
N1 O3 0.0100
Cu2 O1S 0.0100
Cu2 O11 0.0100
Cu2 O12 0.0100
O2 H2 0.0200
O2 Cu4 0.0100
N2 Cu3 0.0100
N2 C17 0.0100
N2 C20 0.0100
C2 C4 0.0100
C2 C13 0.0100
C2 C29 0.0100
Cu3 N3 0.0100
Cu3 O6 0.0100
Cu3 O10 0.0100
Cu3 O7 0.0100
O3 Cu4 0.0100
N3 C6 0.0100
N3 C13 0.0100
Cu4 O4 0.0100
Cu4 O5 0.0100
O4 H4a 0.0200
O4 H4b 0.0200
C4 H4 0.0200
C4 C5 0.0100
O5 C9 0.0100
C5 H5 0.0200
C5 C6 0.0100
O6 C9 0.0100
O2S H2Sa 0.0200
O2S H2Sb 0.0200
O1S H1Sa 0.0200
O1S H1Sb 0.0200
O1SA H1Sc 0.0200
O1SA H1Sd 0.0200
C6 C7 0.0100
C7 C8 0.0100
C7 C11 0.0100
O13 C29 0.0200
C8 C9 0.0100
C8 C10 0.0100
O9 C29 0.0200
O10 C24 0.0100
C10 H10 0.0200
C10 C30 0.0100
O11 C24 0.0100
C11 H11 0.0200
C11 C12 0.0100
O12 H12 0.0200
C12 C14 0.0100
C12 C30 0.0100
C13 H13 0.0200
O14 C15 0.0200
C14 O18 0.0200
C14 O19 0.0200
O15 C15 0.0200
C15 C16 0.0100
O16 C28 0.0200
C16 C17 0.0100
C16 C18 0.0100
O17 C28 0.0200
C17 H17 0.0200
C18 H18 0.0200
C18 C19 0.0100
C19 H19 0.0200
C19 C20 0.0100
C20 C21 0.0100
C21 C22 0.0100
C21 C23 0.0100
C22 H22 0.0200
C22 C27 0.0100
C23 C24 0.0100
C23 C25 0.0100
C25 H25 0.0200
C25 C26 0.0100
C26 H26 0.0200
C26 C27 0.0100
C27 C28 0.0100
C30 H30 0.0200
O7 H7a 0.0200
O7 H7b 0.0200
O7A H7Aa 0.0200
O7A H7Ab 0.0200

