# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_zjnu110_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2035070'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-11-26 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C53 H44 Cu4 N6 O28'
_chemical_formula_moiety         '[Cu4L3(H2O)2].Me2NH2.2DMF'
_chemical_formula_weight         1467.10
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   18.3936(7)
_cell_length_b                   18.3936(7)
_cell_length_c                   36.5323(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10703.9(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.5705
_cell_measurement_theta_max      30.1355
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2075
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius Duo PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            35345
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       49
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3885
_reflns_number_gt                3083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.10/2018-10-02'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXTL XT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hub̈schle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+79.7762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3885
_refine_ls_number_parameters     269
_refine_ls_number_restraints     395
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.666667 0.333333 0.57117(3) 0.0668(4) Uani 1 6 d DS TU P . .
Cu2 Cu 1.14231(2) 0.85769(2) 0.80426(2) 0.0615(3) Uani 1 2 d S TU P . .
O1A O 0.569234 0.284543 0.541046 0.058(3) Uani 0.1667 1 d DS U P A -1
H1A1 H 0.555403 0.327713 0.534081 0.087 Uiso 0.1667 1 d R U P A -1
H1A2 H 0.580008 0.261179 0.518971 0.087 Uiso 0.1667 1 d R U P A -1
O1B O 0.7315(8) 0.3443(10) 0.5288(3) 0.072(6) Uani 0.1667 1 d D U P A -1
H1B1 H 0.790528 0.370364 0.536196 0.108 Uiso 0.1667 1 d R U P A -1
H1B3 H 0.725066 0.380316 0.510848 0.108 Uiso 0.1667 1 d R U P A -1
C1_1 C 0.8352(3) 0.41758(15) 0.60032(13) 0.0602(13) Uani 1 2 d DS TU P . .
N1_1 N 0.8424(8) 0.4615(9) 0.7334(3) 0.113(4) Uani 0.306(3) 1 d D U P A -1
O5_1 O 0.7828(10) 0.4842(13) 0.7322(4) 0.178(7) Uani 0.306(3) 1 d D U P A -1
O6_1 O 0.8477(8) 0.4396(15) 0.7662(3) 0.153(8) Uani 0.306(3) 1 d D U P A -1
C2_1 C 0.8855(5) 0.4442(10) 0.63479(17) 0.061(2) Uani 0.306(3) 1 d DG U P A -1
C3_1 C 0.9701(6) 0.4679(11) 0.63451(19) 0.068(3) Uani 0.306(3) 1 d DG U P A -1
H3_1 H 0.997188 0.470303 0.612033 0.082 Uiso 0.306(3) 1 calc R U P A -1
C4_1 C 1.0150(5) 0.4882(12) 0.6671(2) 0.081(3) Uani 0.306(3) 1 d DG U P A -1
H4_1 H 1.072854 0.504420 0.666903 0.098 Uiso 0.306(3) 1 calc R U P A -1
C5_1 C 0.9754(6) 0.4847(11) 0.69998(18) 0.088(3) Uani 0.306(3) 1 d DG U P A -1
C6_1 C 0.8908(6) 0.4610(9) 0.70027(16) 0.083(3) Uani 0.306(3) 1 d DG U P A -1
C7_1 C 0.8459(5) 0.4407(8) 0.6677(2) 0.075(3) Uani 0.306(3) 1 d DG U P A -1
H7_1 H 0.788051 0.424463 0.667875 0.090 Uiso 0.306(3) 1 calc R U P A -1
O1_1 O 0.7629(3) 0.3481(4) 0.60285(16) 0.0815(19) Uani 0.5 1 d D U P A -1
O2_1 O 0.8638(3) 0.4546(3) 0.57187(10) 0.060(2) Uani 0.5 1 d D U P A -1
C8_1 C 1.0291(5) 0.5145(3) 0.73460(18) 0.093(2) Uani 1 2 d S TU P . .
C9_1 C 1.0497(4) 0.5899(4) 0.75137(12) 0.0876(14) Uani 1 1 d . U . . .
H9_1 H 1.035379 0.627500 0.739994 0.105 Uiso 1 1 calc R U . . .
C10_1 C 1.0915(3) 0.6108(3) 0.78500(10) 0.0728(11) Uani 1 1 d . U . . .
C11_1 C 1.1111(4) 0.5556(2) 0.80139(14) 0.0664(14) Uani 1 2 d S TU P . .
H11_1 H 1.138751 0.569376 0.824435 0.080 Uiso 1 2 calc R U P . .
C12_1 C 1.1162(3) 0.6936(3) 0.80218(9) 0.0690(10) Uani 1 1 d . U . . .
O13_1 O 1.1054(2) 0.7457(2) 0.78445(7) 0.0758(9) Uani 1 1 d . U . . .
O14_1 O 1.1460(2) 0.7044(2) 0.83439(7) 0.0724(8) Uani 1 1 d . U . . .
N1A_1 N 1.1051(9) 0.5085(15) 0.6674(5) 0.112(5) Uani 0.194(3) 1 d D U P A -2
O5A_1 O 1.1603(12) 0.5909(15) 0.6688(7) 0.177(10) Uani 0.194(3) 1 d D U P A -2
O6A_1 O 1.1395(14) 0.4687(16) 0.6811(6) 0.155(9) Uani 0.194(3) 1 d D U P A -2
C2A_1 C 0.8927(10) 0.4582(14) 0.6326(3) 0.065(3) Uani 0.194(3) 1 d DG U P A -2
C3A_1 C 0.8646(9) 0.4838(13) 0.6625(4) 0.075(3) Uani 0.194(3) 1 d DG U P A -2
H3A_1 H 0.814535 0.486702 0.660724 0.090 Uiso 0.194(3) 1 calc R U P A -2
C4A_1 C 0.9096(10) 0.5053(14) 0.6951(3) 0.087(3) Uani 0.194(3) 1 d DG U P A -2
H4A_1 H 0.890376 0.522767 0.715572 0.104 Uiso 0.194(3) 1 calc R U P A -2
C5A_1 C 0.9828(10) 0.5011(16) 0.6977(3) 0.089(3) Uani 0.194(3) 1 d DG U P A -2
C6A_1 C 1.0110(9) 0.4755(17) 0.6678(4) 0.081(3) Uani 0.194(3) 1 d DG U P A -2
C7A_1 C 0.9659(10) 0.4541(17) 0.6352(4) 0.071(3) Uani 0.194(3) 1 d DG U P A -2
H7A_1 H 0.985197 0.436562 0.614697 0.086 Uiso 0.194(3) 1 calc R U P A -2
C1_2 C 1.4346(17) 0.7000(18) 0.7233(4) 0.087(8) Uani 0.1667 1 d D U P B -1
H1A_2 H 1.427745 0.706234 0.697080 0.130 Uiso 0.1667 1 calc R U P B -1
H1B_2 H 1.484655 0.750301 0.732314 0.130 Uiso 0.1667 1 calc R U P B -1
H1C_2 H 1.440776 0.650736 0.727276 0.130 Uiso 0.1667 1 calc R U P B -1
N1_2 N 1.3617(12) 0.690(2) 0.7428(3) 0.095(8) Uani 0.1667 1 d D U P B -1
H1D_2 H 1.315652 0.643686 0.733525 0.114 Uiso 0.1667 1 calc R U P B -1
H1E_2 H 1.355869 0.734946 0.738143 0.114 Uiso 0.1667 1 calc R U P B -1
C2_2 C 1.362617 0.679308 0.782907 0.088(6) Uani 0.1667 1 d DS U P B -1
H2A_2 H 1.310640 0.672655 0.793450 0.133 Uiso 0.1667 1 calc R U P B -1
H2B_2 H 1.366964 0.629471 0.788410 0.133 Uiso 0.1667 1 calc R U P B -1
H2C_2 H 1.410842 0.729036 0.793447 0.133 Uiso 0.1667 1 calc R U P B -1


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 O1B 1.9023(12) . ?
Cu1 O1A 1.9025(6) . ?
Cu1 O1_1 2.017(5) . ?
Cu2 O13_1 1.956(3) 22_775 ?
Cu2 O13_1 1.956(3) . ?
Cu2 O14_1 1.959(3) 31_766 ?
Cu2 O14_1 1.959(3) 16_546 ?
Cu2 Cu2 2.6305(10) 31_766 ?
O1A H1A1 0.9808 . ?
O1A H1A2 0.9795 . ?
O1B H1B1 0.9800 . ?
O1B H1B3 0.9800 . ?
C1_1 O2_1 1.209(6) . ?
C1_1 O1_1 1.307(6) . ?
C1_1 C2_1 1.493(7) . ?
C1_1 C2A_1 1.509(8) . ?
N1_1 O6_1 1.283(10) . ?
N1_1 O5_1 1.357(11) . ?
N1_1 C6_1 1.506(8) . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C8_1 1.527(8) . ?
C6_1 C7_1 1.3900 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.384(6) 24 ?
C8_1 C9_1 1.384(6) . ?
C8_1 C5A_1 1.546(9) . ?
C9_1 C10_1 1.397(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.374(5) . ?
C10_1 C12_1 1.492(6) . ?
C11_1 H11_1 0.9500 . ?
C12_1 O13_1 1.253(5) . ?
C12_1 O14_1 1.271(4) . ?
N1A_1 O6A_1 1.285(12) . ?
N1A_1 O5A_1 1.338(12) . ?
N1A_1 C6A_1 1.521(11) . ?
C2A_1 C3A_1 1.3900 . ?
C2A_1 C7A_1 1.3900 . ?
C3A_1 C4A_1 1.3900 . ?
C3A_1 H3A_1 0.9500 . ?
C4A_1 C5A_1 1.3900 . ?
C4A_1 H4A_1 0.9500 . ?
C5A_1 C6A_1 1.3900 . ?
C6A_1 C7A_1 1.3900 . ?
C7A_1 H7A_1 0.9500 . ?
C1_2 N1_2 1.442(10) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
N1_2 C2_2 1.480(9) . ?
N1_2 H1D_2 0.9100 . ?
N1_2 H1E_2 0.9100 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Cu1 O1A 88.4(5) . . ?
O1B Cu1 O1_1 89.5(6) . . ?
O1A Cu1 O1_1 162.16(18) . . ?
O13_1 Cu2 O13_1 88.8(2) 22_775 . ?
O13_1 Cu2 O14_1 89.85(14) 22_775 31_766 ?
O13_1 Cu2 O14_1 168.61(11) . 31_766 ?
O13_1 Cu2 O14_1 168.61(11) 22_775 16_546 ?
O13_1 Cu2 O14_1 89.85(14) . 16_546 ?
O14_1 Cu2 O14_1 89.2(2) 31_766 16_546 ?
O13_1 Cu2 Cu2 86.46(8) 22_775 31_766 ?
O13_1 Cu2 Cu2 86.45(8) . 31_766 ?
O14_1 Cu2 Cu2 82.18(8) 31_766 31_766 ?
O14_1 Cu2 Cu2 82.18(8) 16_546 31_766 ?
Cu1 O1A H1A1 109.4 . . ?
Cu1 O1A H1A2 109.5 . . ?
H1A1 O1A H1A2 109.4 . . ?
Cu1 O1B H1B1 108.1 . . ?
Cu1 O1B H1B3 109.6 . . ?
H1B1 O1B H1B3 109.5 . . ?
O2_1 C1_1 O1_1 123.7(5) . . ?
O2_1 C1_1 C2_1 121.1(6) . . ?
O1_1 C1_1 C2_1 114.9(7) . . ?
O6_1 N1_1 O5_1 109.1(8) . . ?
O6_1 N1_1 C6_1 127.7(9) . . ?
O5_1 N1_1 C6_1 123.2(9) . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 120.7(6) . . ?
C7_1 C2_1 C1_1 119.3(6) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C8_1 118.0(7) . . ?
C6_1 C5_1 C8_1 121.8(7) . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C5_1 C6_1 N1_1 125.2(5) . . ?
C7_1 C6_1 N1_1 114.6(5) . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
C1_1 O1_1 Cu1 119.1(4) . . ?
C9_1 C8_1 C9_1 119.7(6) 24 . ?
C9_1 C8_1 C5_1 117.9(8) 24 . ?
C9_1 C8_1 C5_1 122.0(7) . . ?
C9_1 C8_1 C5A_1 126.8(10) 24 . ?
C9_1 C8_1 C5A_1 113.5(10) . . ?
C8_1 C9_1 C10_1 120.2(5) . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C11_1 C10_1 C9_1 119.4(5) . . ?
C11_1 C10_1 C12_1 120.8(3) . . ?
C9_1 C10_1 C12_1 119.7(4) . . ?
C10_1 C11_1 C10_1 121.1(5) . 24 ?
C10_1 C11_1 H11_1 119.4 . . ?
C10_1 C11_1 H11_1 119.4 24 . ?
O13_1 C12_1 O14_1 125.4(4) . . ?
O13_1 C12_1 C10_1 118.7(3) . . ?
O14_1 C12_1 C10_1 115.9(4) . . ?
C12_1 O13_1 Cu2 120.7(3) . . ?
C12_1 O14_1 Cu2 125.1(3) . 31_766 ?
O6A_1 N1A_1 O5A_1 108.7(14) . . ?
O6A_1 N1A_1 C6A_1 123.8(15) . . ?
O5A_1 N1A_1 C6A_1 121.3(14) . . ?
C3A_1 C2A_1 C7A_1 120.0 . . ?
C3A_1 C2A_1 C1_1 119.6(9) . . ?
C7A_1 C2A_1 C1_1 119.1(10) . . ?
C2A_1 C3A_1 C4A_1 120.0 . . ?
C2A_1 C3A_1 H3A_1 120.0 . . ?
C4A_1 C3A_1 H3A_1 120.0 . . ?
C5A_1 C4A_1 C3A_1 120.0 . . ?
C5A_1 C4A_1 H4A_1 120.0 . . ?
C3A_1 C4A_1 H4A_1 120.0 . . ?
C4A_1 C5A_1 C6A_1 120.0 . . ?
C4A_1 C5A_1 C8_1 121.5(10) . . ?
C6A_1 C5A_1 C8_1 118.2(10) . . ?
C5A_1 C6A_1 C7A_1 120.0 . . ?
C5A_1 C6A_1 N1A_1 114.4(7) . . ?
C7A_1 C6A_1 N1A_1 120.3(7) . . ?
C6A_1 C7A_1 C2A_1 120.0 . . ?
C6A_1 C7A_1 H7A_1 120.0 . . ?
C2A_1 C7A_1 H7A_1 120.0 . . ?
N1_2 C1_2 H1A_2 109.5 . . ?
N1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
N1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 N1_2 C2_2 115.9(11) . . ?
C1_2 N1_2 H1D_2 108.3 . . ?
C2_2 N1_2 H1D_2 108.3 . . ?
C1_2 N1_2 H1E_2 108.3 . . ?
C2_2 N1_2 H1E_2 108.3 . . ?
H1D_2 N1_2 H1E_2 107.4 . . ?
N1_2 C2_2 H2A_2 109.5 . . ?
N1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
N1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?

####################################################################### 
# 
# 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_cu_hyb2020_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2035071'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-11-27 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C84 H122 Cu5 N12 O39'
_chemical_formula_moiety         '[Cu5(L1)3(OH)(DMF)(H2O)3]11DMF2H2O'
_chemical_formula_weight         2241.63
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_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'
_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.
;

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                   32.031(6)
_cell_length_b                   18.235(5)
_cell_length_c                   41.925(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.246(12)
_cell_angle_gamma                90
_cell_volume                     24385(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.7905
_cell_measurement_theta_max      65.1315
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             9336
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.869
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius Duo PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            120037
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             22189
_reflns_number_gt                14737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS V6.2.12/2019-08-12'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXTL XT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hub̈schle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22189
_refine_ls_number_parameters     812
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.2481
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 -0.03534(4) 0.85742(6) 0.48459(3) 0.0974(4) Uani 1 1 d . U . . .
O1S O -0.0822(2) 0.8003(4) 0.46280(15) 0.134(2) Uani 1 1 d . U . . .
H1S1 H -0.079998 0.780775 0.442019 0.160 Uiso 1 1 d R U . . .
H1S2 H -0.106938 0.792481 0.473220 0.160 Uiso 1 1 d R U . . .
Cu2 Cu 0.03979(3) 0.98915(5) 0.48150(2) 0.0672(3) Uani 1 1 d . U . . .
O2S O 0.45527(14) 0.9818(3) 0.32251(11) 0.0791(13) Uani 1 1 d . . . . .
H2SA H 0.434014 0.948059 0.327021 0.119 Uiso 1 1 d R U . . .
H2SB H 0.465987 1.015640 0.338453 0.119 Uiso 1 1 d R U . . .
Cu3 Cu 0.23230(2) 0.70093(4) 0.22483(2) 0.0508(2) Uani 1 1 d . U . . .
O3S O 0.2106(2) 0.6311(4) 0.18583(16) 0.147(3) Uani 1 1 d . . . . .
H3S1 H 0.183048 0.611670 0.185152 0.176 Uiso 1 1 d R U . . .
H3S2 H 0.228310 0.618269 0.169704 0.176 Uiso 1 1 d R U . . .
Cu5 Cu 0.47921(2) 0.98128(4) 0.27611(2) 0.0516(2) Uani 1 1 d . U . . .
O4S O 0.00684(14) 0.9217(2) 0.50442(9) 0.0693(11) Uani 1 1 d . U . . .
H4S H 0.023083 0.899008 0.523411 0.083 Uiso 1 1 d R U . . .
Cu4 Cu 0.26070(3) 0.77795(4) 0.27600(2) 0.0525(2) Uani 1 1 d . U . . .
O1_1 O 0.44341(19) 0.6681(3) 0.02473(12) 0.0976(16) Uani 1 1 d . U . . .
C1_1 C 0.4338(3) 0.6248(4) 0.04655(17) 0.0862(18) Uani 1 1 d . U . . .
O2_1 O 0.43243(18) 0.5575(3) 0.04559(11) 0.0867(14) Uani 1 1 d . U . . .
C3_1 C 0.4096(3) 0.6167(4) 0.10111(17) 0.0882(19) Uani 1 1 d . U . . .
H3_1 H 0.407127 0.565132 0.098464 0.106 Uiso 1 1 calc R U . . .
O3_1 O 0.47668(12) 0.9117(2) 0.20975(10) 0.0675(11) Uani 1 1 d . U . . .
C4_1 C 0.4008(3) 0.6500(4) 0.12964(17) 0.0872(19) Uani 1 1 d . U . . .
H4_1 H 0.393294 0.620096 0.146770 0.105 Uiso 1 1 calc R U . . .
O4_1 O 0.44585(11) 0.9028(2) 0.25547(9) 0.0599(9) Uani 1 1 d . U . . .
C5_1 C 0.4027(2) 0.7244(4) 0.13373(16) 0.0738(16) Uani 1 1 d . U . . .
O5_1 O 0.28755(13) 0.7136(2) 0.21027(10) 0.0646(10) Uani 1 1 d . U . . .
C6_1 C 0.4112(3) 0.7681(4) 0.10804(17) 0.0886(18) Uani 1 1 d . U . . .
O6_1 O 0.31252(13) 0.7738(2) 0.25445(9) 0.0635(10) Uani 1 1 d . U . . .
C7_1 C 0.4212(3) 0.7350(4) 0.07984(17) 0.0863(19) Uani 1 1 d . U . . .
H7_1 H 0.427615 0.764579 0.062287 0.104 Uiso 1 1 calc R U . . .
O7_1 O 0.4102(3) 0.8419(3) 0.11224(14) 0.126(2) Uani 1 1 d . U . . .
C8_1 C 0.3958(2) 0.7574(3) 0.16594(15) 0.0655(14) Uani 1 1 d . U . . .
C9_1 C 0.3606(2) 0.7368(3) 0.18126(15) 0.0638(14) Uani 1 1 d . U . . .
H9_1 H 0.340687 0.703706 0.171171 0.077 Uiso 1 1 calc R U . . .
C10_1 C 0.35491(18) 0.7655(3) 0.21160(14) 0.0561(12) Uani 1 1 d . U . . .
C11_1 C 0.38432(17) 0.8123(3) 0.22667(14) 0.0554(12) Uani 1 1 d . U . . .
H11_1 H 0.380932 0.830262 0.247547 0.066 Uiso 1 1 calc R U . . .
C12_1 C 0.41908(18) 0.8330(3) 0.21096(14) 0.0589(13) Uani 1 1 d . U . . .
C13_1 C 0.42453(19) 0.8049(3) 0.18058(15) 0.0650(14) Uani 1 1 d . U . . .
H13_1 H 0.448304 0.819037 0.170042 0.078 Uiso 1 1 calc R U . . .
C14_1 C 0.44968(16) 0.8864(3) 0.22699(14) 0.0564(12) Uani 1 1 d . U . . .
C15_1 C 0.31558(18) 0.7479(3) 0.22671(14) 0.0587(13) Uani 1 1 d . U . . .
C16_1 C 0.4215(5) 0.8895(5) 0.0862(3) 0.178(5) Uani 1 1 d . U . . .
H16A_1 H 0.419322 0.940907 0.092590 0.267 Uiso 1 1 calc R U . . .
H16B_1 H 0.450342 0.878960 0.081561 0.267 Uiso 1 1 calc R U . . .
H16C_1 H 0.402395 0.880312 0.066982 0.267 Uiso 1 1 calc R U . . .
C2_1 C 0.4218(3) 0.6596(4) 0.07712(16) 0.0814(17) Uani 1 1 d . U . . .
O1_2 O -0.0091(2) 0.8381(4) 0.44663(14) 0.1248(19) Uani 1 1 d . U . . .
C1_2 C 0.0175(3) 0.8746(5) 0.43331(18) 0.103(2) Uani 1 1 d . U . . .
O2_2 O 0.0283(2) 0.9382(3) 0.44044(12) 0.1023(16) Uani 1 1 d . U . . .
C3_2 C 0.0369(3) 0.7625(5) 0.4032(2) 0.120(3) Uani 1 1 d . U . . .
H3_2 H 0.025028 0.732675 0.418595 0.144 Uiso 1 1 calc R U . . .
O3_2 O 0.01706(13) 0.5621(3) 0.28827(10) 0.0743(12) Uani 1 1 d . U . . .
C4_2 C 0.0533(3) 0.7309(5) 0.3772(2) 0.116(2) Uani 1 1 d . U . . .
H4_2 H 0.051505 0.679257 0.374280 0.139 Uiso 1 1 calc R U . . .
O4_2 O 0.05749(12) 0.5521(2) 0.24722(10) 0.0680(11) Uani 1 1 d . U . . .
C5_2 C 0.0726(3) 0.7733(4) 0.35505(19) 0.098(2) Uani 1 1 d . U . . .
O5_2 O 0.18122(13) 0.7005(2) 0.24651(10) 0.0721(11) Uani 1 1 d . U . . .
C6_2 C 0.0742(4) 0.8478(5) 0.3595(2) 0.119(2) Uani 1 1 d . U . . .
O6_2 O 0.20410(13) 0.7687(2) 0.28947(10) 0.0711(11) Uani 1 1 d . U . . .
C7_2 C 0.0580(3) 0.8816(5) 0.3858(2) 0.115(2) Uani 1 1 d . U . . .
H7_2 H 0.060908 0.932911 0.389073 0.138 Uiso 1 1 calc R U . . .
O7_2 O 0.0909(3) 0.8881(3) 0.33587(17) 0.148(2) Uani 1 1 d . U . . .
C8_2 C 0.0884(2) 0.7354(4) 0.32713(18) 0.0829(18) Uani 1 1 d . U . . .
C9_2 C 0.0624(2) 0.6781(4) 0.31333(17) 0.0779(17) Uani 1 1 d . U . . .
H9_2 H 0.037131 0.665533 0.322215 0.093 Uiso 1 1 calc R U . . .
C10_2 C 0.07444(19) 0.6408(3) 0.28678(16) 0.0659(14) Uani 1 1 d . U . . .
C11_2 C 0.11118(19) 0.6603(3) 0.27317(15) 0.0636(14) Uani 1 1 d . U . . .
H11_2 H 0.118501 0.636132 0.254385 0.076 Uiso 1 1 calc R U . . .
C12_2 C 0.1367(2) 0.7146(3) 0.28707(16) 0.0686(15) Uani 1 1 d . U . . .
C13_2 C 0.1256(2) 0.7522(4) 0.31442(17) 0.0780(17) Uani 1 1 d . U . . .
H13_2 H 0.143547 0.788972 0.324089 0.094 Uiso 1 1 calc R U . . .
C14_2 C 0.04835(18) 0.5807(3) 0.27311(15) 0.0633(14) Uani 1 1 d . U . . .
C15_2 C 0.1774(2) 0.7304(3) 0.27378(16) 0.0681(15) Uani 1 1 d . U . . .
C16_2 C 0.0930(5) 0.9698(6) 0.3405(3) 0.186(5) Uani 1 1 d . U . . .
H16A_2 H 0.105384 0.992413 0.322350 0.278 Uiso 1 1 calc R U . . .
H16B_2 H 0.064677 0.989151 0.341776 0.278 Uiso 1 1 calc R U . . .
H16C_2 H 0.110359 0.981107 0.360361 0.278 Uiso 1 1 calc R U . . .
C2_2 C 0.0378(3) 0.8391(4) 0.40662(19) 0.106(2) Uani 1 1 d . U . . .
O1_3 O 0.3850(2) 0.5597(4) 0.49165(14) 0.129(2) Uani 1 1 d . U . . .
C1_3 C 0.3961(3) 0.5151(5) 0.47287(17) 0.099(2) Uani 1 1 d D U . . .
O2_3 O 0.42857(18) 0.4784(3) 0.47843(11) 0.0880(14) Uani 1 1 d . U . . .
C3_3 C 0.3884(3) 0.4604(5) 0.41830(19) 0.100(2) Uani 1 1 d . U . . .
H3_3 H 0.413228 0.433216 0.424149 0.120 Uiso 1 1 calc R U . . .
O3_3 O 0.27499(14) 0.6850(2) 0.29659(10) 0.0701(11) Uani 1 1 d . U . . .
C4_3 C 0.3682(3) 0.4557(6) 0.3863(2) 0.111(2) Uani 1 1 d . U . . .
H4A_3 H 0.380291 0.427106 0.370600 0.133 Uiso 0.440(8) 1 calc R U P A 1
O4_3 O 0.25296(15) 0.6202(2) 0.25235(10) 0.0690(11) Uani 1 1 d . U . . .
C5_3 C 0.3321(3) 0.4920(5) 0.3787(2) 0.099(2) Uani 1 1 d . U . . .
O5_3 O 0.25762(13) 0.3586(2) 0.25201(10) 0.0644(10) Uani 1 1 d . U . . .
C6_3 C 0.3142(3) 0.5361(6) 0.4018(2) 0.111(2) Uani 1 1 d . U . . .
H6A_3 H 0.288899 0.562449 0.396758 0.133 Uiso 0.560(8) 1 calc R U P A 2
O6_3 O 0.28349(14) 0.2951(2) 0.29505(10) 0.0696(11) Uani 1 1 d . U . . .
C7_3 C 0.3359(3) 0.5386(6) 0.4325(2) 0.115(2) Uani 1 1 d . U . . .
H7_3 H 0.324260 0.566543 0.448625 0.139 Uiso 1 1 calc R U . . .
C8_3 C 0.3108(3) 0.4903(4) 0.34480(18) 0.0860(18) Uani 1 1 d . U . . .
C9_3 C 0.3004(2) 0.5555(4) 0.32916(17) 0.0808(18) Uani 1 1 d . U . . .
H9_3 H 0.306591 0.600608 0.339889 0.097 Uiso 1 1 calc R U . . .
C10_3 C 0.2812(2) 0.5563(4) 0.29797(16) 0.0705(15) Uani 1 1 d . U . . .
C11_3 C 0.2731(2) 0.4891(3) 0.28201(16) 0.0646(14) Uani 1 1 d . U . . .
H11_3 H 0.260051 0.488664 0.260741 0.077 Uiso 1 1 calc R U . . .
C12_3 C 0.2841(2) 0.4247(3) 0.29704(15) 0.0644(14) Uani 1 1 d . U . . .
C13_3 C 0.3033(2) 0.4243(4) 0.32892(17) 0.0793(17) Uani 1 1 d . U . . .
H13_3 H 0.310881 0.379224 0.339258 0.095 Uiso 1 1 calc R U . . .
C14_3 C 0.2682(2) 0.6255(3) 0.28129(16) 0.0685(15) Uani 1 1 d . U . . .
C15_3 C 0.2753(2) 0.3543(3) 0.28037(15) 0.0624(13) Uani 1 1 d . U . . .
C2_3 C 0.3718(3) 0.5039(5) 0.43995(17) 0.096(2) Uani 1 1 d D U . . .
O7A_3 O 0.2729(5) 0.5751(9) 0.3966(3) 0.125(4) Uani 0.440(8) 1 d D U P A 1
C16A_3 C 0.2570(8) 0.6128(16) 0.4233(5) 0.155(8) Uani 0.440(8) 1 d D U P A 1
H16A_3 H 0.229972 0.635527 0.416328 0.233 Uiso 0.440(8) 1 calc R U P A 1
H16B_3 H 0.253315 0.577643 0.440493 0.233 Uiso 0.440(8) 1 calc R U P A 1
H16C_3 H 0.276969 0.650833 0.431199 0.233 Uiso 0.440(8) 1 calc R U P A 1
O7B_3 O 0.3898(4) 0.4143(8) 0.3646(3) 0.135(4) Uani 0.560(8) 1 d D U P A 2
C16B_3 C 0.4294(6) 0.3773(13) 0.3727(5) 0.166(7) Uani 0.560(8) 1 d D U P A 2
H16D_3 H 0.438104 0.352290 0.353726 0.249 Uiso 0.560(8) 1 calc R U P A 2
H16E_3 H 0.450736 0.413439 0.380247 0.249 Uiso 0.560(8) 1 calc R U P A 2
H16F_3 H 0.426159 0.341332 0.389657 0.249 Uiso 0.560(8) 1 calc R U P A 2
C1_4 C 0.3096(3) 0.9001(6) 0.2978(3) 0.165(3) Uani 1 1 d D U . . .
H1A_4 H 0.311348 0.891334 0.275653 0.198 Uiso 1 1 calc R U . . .
O1_4 O 0.2863(2) 0.8472(4) 0.31356(17) 0.137(3) Uani 1 1 d D U . . .
N1_4 N 0.3314(3) 0.9663(6) 0.31048(19) 0.178(3) Uani 1 1 d D U . . .
C2_4 C 0.3571(3) 0.9987(6) 0.2877(2) 0.233(7) Uani 1 1 d D U . . .
H2A_4 H 0.348727 0.979232 0.266256 0.280 Uiso 1 1 calc R U . . .
H2B_4 H 0.353386 1.052067 0.287580 0.280 Uiso 1 1 calc R U . . .
H2C_4 H 0.386620 0.986902 0.293699 0.280 Uiso 1 1 calc R U . . .
C3_4 C 0.3320(4) 0.9778(6) 0.3449(2) 0.193(5) Uani 1 1 d D U . . .
H3A_4 H 0.310469 0.947199 0.353397 0.290 Uiso 1 1 calc R U . . .
H3B_4 H 0.359633 0.964332 0.355253 0.290 Uiso 1 1 calc R U . . .
H3C_4 H 0.326399 1.029497 0.349135 0.290 Uiso 1 1 calc R U . . .
C1_5 C 0.6096(4) 1.0118(7) 0.3449(3) 0.174(4) Uani 1 1 d D U . . .
H1_5 H 0.593370 0.974744 0.333685 0.209 Uiso 1 1 calc R U . . .
O1_5 O 0.5935(3) 1.0470(5) 0.3689(2) 0.173(3) Uani 1 1 d D U . . .
N1_5 N 0.6507(4) 1.0280(6) 0.3354(3) 0.177(3) Uani 1 1 d D U . . .
C2_5 C 0.6605(5) 0.9888(8) 0.3069(3) 0.199(6) Uani 1 1 d D U . . .
H2A_5 H 0.688730 1.002091 0.301679 0.298 Uiso 1 1 calc R U . . .
H2B_5 H 0.659244 0.935835 0.310727 0.298 Uiso 1 1 calc R U . . .
H2C_5 H 0.640094 1.001886 0.288909 0.298 Uiso 1 1 calc R U . . .
C3_5 C 0.6792(5) 1.0820(8) 0.3506(4) 0.210(6) Uani 1 1 d D U . . .
H3A_5 H 0.705084 1.082886 0.339868 0.315 Uiso 1 1 calc R U . . .
H3B_5 H 0.665963 1.130543 0.349034 0.315 Uiso 1 1 calc R U . . .
H3C_5 H 0.685711 1.069231 0.373221 0.315 Uiso 1 1 calc R U . . .


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 1.899(5) . ?
Cu1 O4S 1.919(5) . ?
Cu1 O1_1 1.929(4) 8_466 ?
Cu1 O1S 1.980(6) . ?
Cu2 O4S 1.933(4) . ?
Cu2 O2_1 1.954(4) 4 ?
Cu2 O2_2 1.961(5) . ?
Cu2 O2_3 1.972(5) 7_566 ?
Cu2 O4S 2.321(4) 5_576 ?
O2S Cu5 2.155(4) . ?
Cu3 O5_1 1.938(4) . ?
Cu3 O5_2 1.943(4) . ?
Cu3 O4_3 1.949(4) . ?
Cu3 O6_3 1.955(4) 4 ?
Cu3 O3S 2.137(5) . ?
Cu3 Cu4 2.6547(11) . ?
Cu5 O4_1 1.942(4) . ?
Cu5 O3_2 1.946(4) 3 ?
Cu5 O4_2 1.948(4) 4 ?
Cu5 O3_1 1.950(4) 2_655 ?
Cu5 Cu5 2.6645(15) 2_655 ?
Cu4 O3_3 1.937(4) . ?
Cu4 O5_3 1.940(4) 4 ?
Cu4 O6_2 1.955(4) . ?
Cu4 O6_1 1.962(4) . ?
Cu4 O1_4 2.123(5) . ?
O1_1 C1_1 1.267(8) . ?
C1_1 O2_1 1.230(8) . ?
C1_1 C2_1 1.511(9) . ?
C3_1 C2_1 1.359(9) . ?
C3_1 C4_1 1.392(9) . ?
O3_1 C14_1 1.264(6) . ?
C4_1 C5_1 1.368(9) . ?
O4_1 C14_1 1.248(6) . ?
C5_1 C6_1 1.387(9) . ?
C5_1 C8_1 1.512(8) . ?
O5_1 C15_1 1.248(7) . ?
C6_1 O7_1 1.359(8) . ?
C6_1 C7_1 1.390(9) . ?
O6_1 C15_1 1.268(7) . ?
C7_1 C2_1 1.379(9) . ?
O7_1 C16_1 1.465(11) . ?
C8_1 C13_1 1.368(9) . ?
C8_1 C9_1 1.399(8) . ?
C9_1 C10_1 1.402(8) . ?
C10_1 C11_1 1.380(8) . ?
C10_1 C15_1 1.496(7) . ?
C11_1 C12_1 1.396(7) . ?
C12_1 C13_1 1.398(8) . ?
C12_1 C14_1 1.497(8) . ?
O1_2 C1_2 1.253(9) . ?
C1_2 O2_2 1.239(9) . ?
C1_2 C2_2 1.491(10) . ?
C3_2 C4_2 1.379(10) . ?
C3_2 C2_2 1.406(11) . ?
O3_2 C14_2 1.281(6) . ?
C4_2 C5_2 1.395(10) . ?
O4_2 C14_2 1.262(7) . ?
C5_2 C6_2 1.370(11) . ?
C5_2 C8_2 1.488(8) . ?
O5_2 C15_2 1.283(7) . ?
C6_2 O7_2 1.381(9) . ?
C6_2 C7_2 1.402(10) . ?
O6_2 C15_2 1.244(7) . ?
C7_2 C2_2 1.373(10) . ?
O7_2 C16_2 1.502(12) . ?
C8_2 C13_2 1.381(9) . ?
C8_2 C9_2 1.426(9) . ?
C9_2 C10_2 1.389(8) . ?
C10_2 C11_2 1.400(8) . ?
C10_2 C14_2 1.463(8) . ?
C11_2 C12_2 1.380(8) . ?
C12_2 C13_2 1.410(8) . ?
C12_2 C15_2 1.491(8) . ?
O1_3 C1_3 1.209(9) . ?
C1_3 O2_3 1.240(10) . ?
C1_3 C2_3 1.535(8) . ?
C3_3 C2_3 1.350(11) . ?
C3_3 C4_3 1.438(11) . ?
O3_3 C14_3 1.269(7) . ?
C4_3 C5_3 1.344(12) . ?
C4_3 O7B_3 1.412(14) . ?
O4_3 C14_3 1.270(8) . ?
C5_3 C6_3 1.420(13) . ?
C5_3 C8_3 1.519(11) . ?
O5_3 C15_3 1.272(7) . ?
C6_3 C7_3 1.407(12) . ?
C6_3 O7A_3 1.502(18) . ?
O6_3 C15_3 1.258(7) . ?
C7_3 C2_3 1.325(12) . ?
C8_3 C9_3 1.383(10) . ?
C8_3 C13_3 1.386(10) . ?
C9_3 C10_3 1.394(9) . ?
C10_3 C11_3 1.408(9) . ?
C10_3 C14_3 1.484(9) . ?
C11_3 C12_3 1.363(8) . ?
C12_3 C13_3 1.419(9) . ?
C12_3 C15_3 1.477(9) . ?
O7A_3 C16A_3 1.446(10) . ?
O7B_3 C16B_3 1.450(9) . ?
C1_4 O1_4 1.418(12) . ?
C1_4 N1_4 1.470(7) . ?
N1_4 C2_4 1.444(6) . ?
N1_4 C3_4 1.456(7) . ?
C1_5 O1_5 1.335(12) . ?
C1_5 N1_5 1.440(8) . ?
N1_5 C3_5 1.450(7) . ?
N1_5 C2_5 1.453(7) . ?

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_2 Cu1 O4S 97.4(2) . . ?
O1_2 Cu1 O1_1 154.7(3) . 8_466 ?
O4S Cu1 O1_1 93.4(2) . 8_466 ?
O1_2 Cu1 O1S 83.7(3) . . ?
O4S Cu1 O1S 174.1(3) . . ?
O1_1 Cu1 O1S 87.9(3) 8_466 . ?
O4S Cu2 O2_1 173.2(2) . 4 ?
O4S Cu2 O2_2 93.9(2) . . ?
O2_1 Cu2 O2_2 81.4(2) 4 . ?
O4S Cu2 O2_3 91.7(2) . 7_566 ?
O2_1 Cu2 O2_3 94.5(2) 4 7_566 ?
O2_2 Cu2 O2_3 158.5(3) . 7_566 ?
O4S Cu2 O4S 85.76(18) . 5_576 ?
O2_1 Cu2 O4S 92.23(18) 4 5_576 ?
O2_2 Cu2 O4S 118.8(2) . 5_576 ?
O2_3 Cu2 O4S 82.3(2) 7_566 5_576 ?
O5_1 Cu3 O5_2 168.56(17) . . ?
O5_1 Cu3 O4_3 90.36(19) . . ?
O5_2 Cu3 O4_3 88.5(2) . . ?
O5_1 Cu3 O6_3 88.22(18) . 4 ?
O5_2 Cu3 O6_3 90.4(2) . 4 ?
O4_3 Cu3 O6_3 167.60(18) . 4 ?
O5_1 Cu3 O3S 94.1(2) . . ?
O5_2 Cu3 O3S 97.3(2) . . ?
O4_3 Cu3 O3S 94.1(2) . . ?
O6_3 Cu3 O3S 98.3(2) 4 . ?
O5_1 Cu3 Cu4 86.33(12) . . ?
O5_2 Cu3 Cu4 82.25(12) . . ?
O4_3 Cu3 Cu4 81.29(12) . . ?
O6_3 Cu3 Cu4 86.33(13) 4 . ?
O3S Cu3 Cu4 175.4(2) . . ?
O4_1 Cu5 O3_2 168.26(16) . 3 ?
O4_1 Cu5 O4_2 89.01(19) . 4 ?
O3_2 Cu5 O4_2 87.9(2) 3 4 ?
O4_1 Cu5 O3_1 90.56(19) . 2_655 ?
O3_2 Cu5 O3_1 89.8(2) 3 2_655 ?
O4_2 Cu5 O3_1 166.12(16) 4 2_655 ?
O4_1 Cu5 O2S 100.32(17) . . ?
O3_2 Cu5 O2S 91.40(18) 3 . ?
O4_2 Cu5 O2S 101.65(17) 4 . ?
O3_1 Cu5 O2S 92.08(17) 2_655 . ?
O4_1 Cu5 Cu5 85.98(11) . 2_655 ?
O3_2 Cu5 Cu5 82.48(11) 3 2_655 ?
O4_2 Cu5 Cu5 84.93(11) 4 2_655 ?
O3_1 Cu5 Cu5 81.20(11) 2_655 2_655 ?
O2S Cu5 Cu5 170.89(14) . 2_655 ?
Cu1 O4S Cu2 124.6(2) . . ?
Cu1 O4S Cu2 95.39(19) . 5_576 ?
Cu2 O4S Cu2 94.24(18) . 5_576 ?
O3_3 Cu4 O5_3 168.30(17) . 4 ?
O3_3 Cu4 O6_2 89.04(19) . . ?
O5_3 Cu4 O6_2 90.18(19) 4 . ?
O3_3 Cu4 O6_1 89.80(18) . . ?
O5_3 Cu4 O6_1 88.39(18) 4 . ?
O6_2 Cu4 O6_1 167.28(17) . . ?
O3_3 Cu4 O1_4 97.5(3) . . ?
O5_3 Cu4 O1_4 94.2(3) 4 . ?
O6_2 Cu4 O1_4 98.2(2) . . ?
O6_1 Cu4 O1_4 94.5(2) . . ?
O3_3 Cu4 Cu3 86.96(12) . . ?
O5_3 Cu4 Cu3 81.34(12) 4 . ?
O6_2 Cu4 Cu3 85.95(12) . . ?
O6_1 Cu4 Cu3 81.34(12) . . ?
O1_4 Cu4 Cu3 173.9(2) . . ?
C1_1 O1_1 Cu1 127.4(5) . 8_565 ?
O2_1 C1_1 O1_1 127.5(6) . . ?
O2_1 C1_1 C2_1 115.8(6) . . ?
O1_1 C1_1 C2_1 116.6(6) . . ?
C1_1 O2_1 Cu2 129.7(4) . 4_545 ?
C2_1 C3_1 C4_1 118.6(7) . . ?
C14_1 O3_1 Cu5 125.3(4) . 2_655 ?
C5_1 C4_1 C3_1 122.0(6) . . ?
C14_1 O4_1 Cu5 120.3(4) . . ?
C4_1 C5_1 C6_1 118.8(6) . . ?
C4_1 C5_1 C8_1 119.9(6) . . ?
C6_1 C5_1 C8_1 121.4(6) . . ?
C15_1 O5_1 Cu3 121.2(3) . . ?
O7_1 C6_1 C5_1 117.4(6) . . ?
O7_1 C6_1 C7_1 123.4(6) . . ?
C5_1 C6_1 C7_1 119.3(6) . . ?
C15_1 O6_1 Cu4 125.2(4) . . ?
C2_1 C7_1 C6_1 120.6(6) . . ?
C6_1 O7_1 C16_1 118.6(7) . . ?
C13_1 C8_1 C9_1 120.0(5) . . ?
C13_1 C8_1 C5_1 120.5(5) . . ?
C9_1 C8_1 C5_1 119.5(6) . . ?
C8_1 C9_1 C10_1 119.6(6) . . ?
C11_1 C10_1 C9_1 120.3(5) . . ?
C11_1 C10_1 C15_1 120.3(5) . . ?
C9_1 C10_1 C15_1 119.3(5) . . ?
C10_1 C11_1 C12_1 119.4(5) . . ?
C11_1 C12_1 C13_1 120.2(6) . . ?
C11_1 C12_1 C14_1 118.8(5) . . ?
C13_1 C12_1 C14_1 121.0(5) . . ?
C8_1 C13_1 C12_1 120.4(5) . . ?
O4_1 C14_1 O3_1 126.3(5) . . ?
O4_1 C14_1 C12_1 117.9(5) . . ?
O3_1 C14_1 C12_1 115.8(5) . . ?
O5_1 C15_1 O6_1 125.5(5) . . ?
O5_1 C15_1 C10_1 117.7(5) . . ?
O6_1 C15_1 C10_1 116.6(5) . . ?
C3_1 C2_1 C7_1 120.3(6) . . ?
C3_1 C2_1 C1_1 119.9(6) . . ?
C7_1 C2_1 C1_1 119.7(6) . . ?
C1_2 O1_2 Cu1 130.2(5) . . ?
O2_2 C1_2 O1_2 125.2(7) . . ?
O2_2 C1_2 C2_2 117.1(7) . . ?
O1_2 C1_2 C2_2 117.7(7) . . ?
C1_2 O2_2 Cu2 132.9(5) . . ?
C4_2 C3_2 C2_2 119.4(7) . . ?
C14_2 O3_2 Cu5 124.6(4) . 3_445 ?
C3_2 C4_2 C5_2 121.2(8) . . ?
C14_2 O4_2 Cu5 121.9(3) . 4_545 ?
C6_2 C5_2 C4_2 118.2(6) . . ?
C6_2 C5_2 C8_2 123.8(6) . . ?
C4_2 C5_2 C8_2 117.9(7) . . ?
C15_2 O5_2 Cu3 124.6(4) . . ?
C5_2 C6_2 O7_2 116.2(6) . . ?
C5_2 C6_2 C7_2 122.0(7) . . ?
O7_2 C6_2 C7_2 121.7(7) . . ?
C15_2 O6_2 Cu4 120.4(4) . . ?
C2_2 C7_2 C6_2 118.8(7) . . ?
C6_2 O7_2 C16_2 116.8(6) . . ?
C13_2 C8_2 C9_2 119.9(6) . . ?
C13_2 C8_2 C5_2 124.6(6) . . ?
C9_2 C8_2 C5_2 115.5(6) . . ?
C10_2 C9_2 C8_2 119.3(5) . . ?
C9_2 C10_2 C11_2 120.5(6) . . ?
C9_2 C10_2 C14_2 119.4(5) . . ?
C11_2 C10_2 C14_2 120.1(5) . . ?
C12_2 C11_2 C10_2 119.9(5) . . ?
C11_2 C12_2 C13_2 120.5(5) . . ?
C11_2 C12_2 C15_2 119.1(5) . . ?
C13_2 C12_2 C15_2 120.3(6) . . ?
C8_2 C13_2 C12_2 119.8(6) . . ?
O4_2 C14_2 O3_2 124.8(5) . . ?
O4_2 C14_2 C10_2 118.5(5) . . ?
O3_2 C14_2 C10_2 116.7(5) . . ?
O6_2 C15_2 O5_2 126.4(5) . . ?
O6_2 C15_2 C12_2 119.5(5) . . ?
O5_2 C15_2 C12_2 114.1(5) . . ?
C7_2 C2_2 C3_2 120.1(7) . . ?
C7_2 C2_2 C1_2 119.8(7) . . ?
C3_2 C2_2 C1_2 120.2(7) . . ?
O1_3 C1_3 O2_3 122.2(8) . . ?
O1_3 C1_3 C2_3 121.3(8) . . ?
O2_3 C1_3 C2_3 116.4(7) . . ?
C1_3 O2_3 Cu2 110.8(5) . 7_566 ?
C2_3 C3_3 C4_3 119.4(9) . . ?
C14_3 O3_3 Cu4 120.0(4) . . ?
C5_3 C4_3 O7B_3 124.8(9) . . ?
C5_3 C4_3 C3_3 119.8(9) . . ?
O7B_3 C4_3 C3_3 115.3(9) . . ?
C14_3 O4_3 Cu3 126.0(4) . . ?
C4_3 C5_3 C6_3 120.5(8) . . ?
C4_3 C5_3 C8_3 121.1(9) . . ?
C6_3 C5_3 C8_3 118.3(8) . . ?
C15_3 O5_3 Cu4 127.1(4) . 4_545 ?
C7_3 C6_3 C5_3 116.5(10) . . ?
C7_3 C6_3 O7A_3 118.2(9) . . ?
C5_3 C6_3 O7A_3 125.1(9) . . ?
C15_3 O6_3 Cu3 120.7(4) . 4_545 ?
C2_3 C7_3 C6_3 123.1(9) . . ?
C9_3 C8_3 C13_3 119.7(7) . . ?
C9_3 C8_3 C5_3 119.6(7) . . ?
C13_3 C8_3 C5_3 120.7(7) . . ?
C8_3 C9_3 C10_3 121.3(7) . . ?
C9_3 C10_3 C11_3 118.9(6) . . ?
C9_3 C10_3 C14_3 122.1(6) . . ?
C11_3 C10_3 C14_3 119.0(6) . . ?
C12_3 C11_3 C10_3 120.1(6) . . ?
C11_3 C12_3 C13_3 120.8(6) . . ?
C11_3 C12_3 C15_3 120.0(6) . . ?
C13_3 C12_3 C15_3 119.2(6) . . ?
C8_3 C13_3 C12_3 119.2(6) . . ?
O3_3 C14_3 O4_3 125.6(6) . . ?
O3_3 C14_3 C10_3 117.5(6) . . ?
O4_3 C14_3 C10_3 116.8(6) . . ?
O6_3 C15_3 O5_3 124.5(6) . . ?
O6_3 C15_3 C12_3 119.5(6) . . ?
O5_3 C15_3 C12_3 116.0(5) . . ?
C7_3 C2_3 C3_3 120.6(8) . . ?
C7_3 C2_3 C1_3 120.5(8) . . ?
C3_3 C2_3 C1_3 118.9(8) . . ?
C16A_3 O7A_3 C6_3 118.7(15) . . ?
C4_3 O7B_3 C16B_3 124.5(12) . . ?
O1_4 C1_4 N1_4 130.1(10) . . ?
C1_4 O1_4 Cu4 104.1(6) . . ?
C2_4 N1_4 C3_4 129.8(9) . . ?
C2_4 N1_4 C1_4 112.3(7) . . ?
C3_4 N1_4 C1_4 116.0(9) . . ?
O1_5 C1_5 N1_5 122.3(13) . . ?
C1_5 N1_5 C3_5 124.9(12) . . ?
C1_5 N1_5 C2_5 113.4(11) . . ?
C3_5 N1_5 C2_5 121.5(12) . . ?

_vrf_PLAT420_cu_hyb2020_0m_sq    
;
PROBLEM: D-H Without Acceptor       O1S      --H1S1     .     Please Check 
RESPONSE: No resonable Acceptor can be found surrounding.
;
# start Validation Reply Form
_vrf_PLAT420_cu_hyb2020_0m_a_sq  
;
PROBLEM: D-H Without Acceptor       O1S      --H1S1     .     Please Check 
RESPONSE: No resonable Acceptor can be found around it.
;
# end Validation Reply Form
