# 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_ZJNU-19
_database_code_depnum_ccdc_archive 'CCDC 1992049'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-11 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            'C37 H50 Cu2 N6 O16'
_chemical_formula_moiety         ?
_chemical_formula_weight         961.91
_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                   18.6199(3)
_cell_length_b                   18.6199(3)
_cell_length_c                   38.2895(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11496.5(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.49
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.908
_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 X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_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 dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            19677
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       49
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3157
_reflns_number_gt                2917
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0798P)²+10.9266P] 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         3157
_refine_ls_number_parameters     126
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.006
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.053
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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 0.52367(2) 0.47633(2) 0.47149(2) 0.03211(13) Uani 1 2 d S TU P . .
O1 O 0.62854(9) 0.51773(9) 0.49629(3) 0.0480(3) Uani 1 1 d . U . . .
O1W O 0.55759(12) 0.44241(12) 0.42350(8) 0.1057(12) Uani 1 2 d S T P . .
O2 O 0.58894(9) 0.55842(11) 0.54423(3) 0.0519(3) Uani 1 1 d . U . . .
C1 C 0.63935(12) 0.54692(13) 0.52681(5) 0.0425(4) Uani 1 1 d . U . . .
C2 C 0.72000(12) 0.56867(12) 0.54404(5) 0.0444(4) Uani 1 1 d . U . . .
C3 C 0.77685(9) 0.55370(17) 0.52714(7) 0.0429(5) Uani 1 2 d S TU P . .
H3 H 0.766559 0.533115 0.503890 0.052 Uiso 1 2 calc R U P . .
C4 C 0.73503(13) 0.59893(15) 0.57833(5) 0.0517(5) Uani 1 1 d . U . . .
H4 H 0.696192 0.609657 0.589867 0.062 Uiso 1 1 calc R U . . .
C5 C 0.80660(10) 0.6132(2) 0.59540(8) 0.0520(7) Uani 1 2 d S TU P A .
C6 C 0.8205(4) 0.6409(7) 0.6333(4) 0.050(2) Uani 0.5 2 d GS TU P . .
C7 C 0.8928(3) 0.7111(2) 0.6433(4) 0.057(3) Uani 0.25 1 d G U P A -1
H7 H 0.933827 0.742897 0.626351 0.069 Uiso 0.25 1 calc R U P A -1
N1 N 0.9056(5) 0.7352(5) 0.6782(4) 0.074(4) Uani 0.25 1 d G U P A -1
C9 C 0.8461(6) 0.6906(7) 0.7030(4) 0.068(4) Uani 0.5 2 d DG TU P A .
C10 C 0.7737(6) 0.6170(6) 0.6930(4) 0.074(4) Uani 0.25 1 d G U P A -1
C11 C 0.7609(4) 0.5929(3) 0.6582(4) 0.066(4) Uani 0.25 1 d DG U P A -1
H11 H 0.711752 0.543988 0.651331 0.079 Uiso 0.25 1 calc R U P A -1
O9 O 0.9701(8) 0.8018(8) 0.6864(3) 0.130(4) Uani 0.25 1 d . U P A -1
H9 H 1.006128 0.816475 0.670627 0.195 Uiso 0.25 1 d R U P A -1
C12 C 0.7100(10) 0.5726(10) 0.7159(3) 0.107(5) Uani 0.25 1 d D U P A -1
H12A H 0.656920 0.553209 0.703866 0.128 Uiso 0.25 1 calc R U P A -1
H12B H 0.714044 0.608044 0.735566 0.128 Uiso 0.25 1 calc R U P A -1
H12C H 0.713390 0.524861 0.724461 0.128 Uiso 0.25 1 calc R U P A -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 O1 1.9501(13) 22_665 ?
Cu1 O1 1.9501(13) . ?
Cu1 O2 1.9548(13) 19_666 ?
Cu1 O2 1.9548(13) 4_556 ?
Cu1 O1W 2.139(2) . ?
Cu1 Cu1 2.6639(5) 19_666 ?
O1 C1 1.262(2) . ?
O2 C1 1.254(2) . ?
C1 C2 1.499(2) . ?
C2 C3 1.383(2) . ?
C2 C4 1.401(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C9 1.419(16) 25_666 ?
C5 C6 1.519(15) . ?
C6 C9 0.12(3) 25_666 ?
C6 C7 1.382(6) . ?
C6 C11 1.394(3) . ?
C7 N1 1.3900 . ?
C7 H7 0.9500 . ?
N1 O9 1.261(13) . ?
N1 C9 1.3804 . ?
C9 C10 1.4118 . ?
C10 C12 1.37(2) . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
O9 H9 0.8413 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 Cu1 O1 88.58(9) 22_665 . ?
O1 Cu1 O2 89.82(7) 22_665 19_666 ?
O1 Cu1 O2 167.71(6) . 19_666 ?
O1 Cu1 O2 167.71(6) 22_665 4_556 ?
O1 Cu1 O2 89.82(7) . 4_556 ?
O2 Cu1 O2 89.15(10) 19_666 4_556 ?
O1 Cu1 O1W 98.62(9) 22_665 . ?
O1 Cu1 O1W 98.62(9) . . ?
O2 Cu1 O1W 93.67(9) 19_666 . ?
O2 Cu1 O1W 93.67(9) 4_556 . ?
O1 Cu1 Cu1 84.37(4) 22_665 19_666 ?
O1 Cu1 Cu1 84.37(4) . 19_666 ?
O2 Cu1 Cu1 83.35(4) 19_666 19_666 ?
O2 Cu1 Cu1 83.35(4) 4_556 19_666 ?
O1W Cu1 Cu1 175.79(12) . 19_666 ?
C1 O1 Cu1 122.25(12) . . ?
C1 O2 Cu1 123.39(12) . 19_666 ?
O2 C1 O1 126.46(17) . . ?
O2 C1 C2 117.01(16) . . ?
O1 C1 C2 116.52(16) . . ?
C3 C2 C4 120.05(17) . . ?
C3 C2 C1 120.27(17) . . ?
C4 C2 C1 119.54(16) . . ?
C2 C3 C2 120.1(2) . 23_655 ?
C2 C3 H3 120.0 . . ?
C2 C3 H3 120.0 23_655 . ?
C5 C4 C2 119.93(19) . . ?
C5 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C5 C4 120.0(3) . 23_655 ?
C4 C5 C9 119.4(3) . 25_666 ?
C4 C5 C9 120.6(3) 23_655 25_666 ?
C4 C5 C6 119.99(13) . . ?
C4 C5 C6 119.98(13) 23_655 . ?
C9 C5 C6 2.6(6) 25_666 . ?
C9 C6 C7 97(6) 25_666 . ?
C9 C6 C11 137(6) 25_666 . ?
C7 C6 C11 120.28(18) . . ?
C9 C6 C5 32(5) 25_666 . ?
C7 C6 C5 120.4(4) . . ?
C11 C6 C5 119.3(6) . . ?
N1 C7 C6 119.99(6) . . ?
N1 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O9 N1 C7 119.0(10) . . ?
O9 N1 C9 120.1(10) . . ?
C7 N1 C9 120.8 . . ?
C6 C9 N1 43(6) 25_666 . ?
C6 C9 C10 84(9) 25_666 . ?
N1 C9 C10 119.1 . . ?
C6 C9 C5 145(10) 25_666 25_666 ?
N1 C9 C5 118.7(6) . 25_666 ?
C10 C9 C5 122.2(6) . 25_666 ?
C12 C10 C11 117.4(6) . . ?
C12 C10 C9 122.1(6) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C6 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
N1 O9 H9 110.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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_ZJNU-20
_database_code_depnum_ccdc_archive 'CCDC 1992050'
loop_
_audit_author_name
_audit_author_address
'Yabing He' 'Zhejiang Normal University'
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2020-05-11 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            'C37 H50 Cu2 N6 O16'
_chemical_formula_moiety         ?
_chemical_formula_weight         961.91
_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                   18.5543(7)
_cell_length_b                   18.5543(7)
_cell_length_c                   38.4604(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11466.6(10)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5241
_cell_measurement_theta_min      2.9805
_cell_measurement_theta_max      72.4135
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.845
_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 X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_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 dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            12356
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         72.417
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2761
_reflns_number_gt                2221
_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       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1033P)²+9.1660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2761
_refine_ls_number_parameters     131
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.070
_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'
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'
Cu Cu -1.9646 0.5888 '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 0.52400(2) 0.47600(2) 0.47180(2) 0.0339(2) Uani 1 2 d S TU P . .
O1 O 0.62887(11) 0.51839(13) 0.49698(5) 0.0496(5) Uani 1 1 d . U . . .
O1W O 0.56002(17) 0.43998(17) 0.42503(12) 0.1116(17) Uani 1 2 d S T P . .
O2 O 0.58830(12) 0.55913(14) 0.54445(5) 0.0509(5) Uani 1 1 d . U . . .
C1 C 0.63981(17) 0.54795(17) 0.52736(6) 0.0437(5) Uani 1 1 d . U . . .
C2 C 0.72045(17) 0.57008(17) 0.54458(7) 0.0450(6) Uani 1 1 d . U . . .
C3 C 0.77784(12) 0.5557(2) 0.52762(9) 0.0441(8) Uani 1 2 d S TU P . .
H3 H 0.767969 0.535932 0.504334 0.053 Uiso 1 2 calc R U P . .
C4 C 0.73534(17) 0.60095(19) 0.57829(7) 0.0509(6) Uani 1 1 d . U . . .
H4 H 0.696179 0.611506 0.589746 0.061 Uiso 1 1 calc R U . . .
C5 C 0.80819(14) 0.6164(3) 0.59525(11) 0.0531(10) Uani 1 2 d S TU P A .
C6 C 0.825614 0.651228 0.631400 0.055 Uani 0.5 2 d DS TU P . .
C7 C 0.8954(19) 0.7223(15) 0.6427(9) 0.063(4) Uani 0.25 1 d D U P A -1
C8 C 0.907(2) 0.7422(19) 0.6757(8) 0.063(5) Uani 0.25 1 d D U P A -1
H8A H 0.957466 0.789584 0.682837 0.075 Uiso 0.25 1 calc R U P A -1
C9 C 0.8483(3) 0.6965(7) 0.7000(2) 0.0573(19) Uani 0.5 2 d S TU P . .
N1 N 0.7720(14) 0.6312(11) 0.6901(6) 0.057(3) Uani 0.25 1 d D U P A -1
C11 C 0.762(2) 0.6066(17) 0.6545(7) 0.054(4) Uani 0.25 1 d . U P A -1
H11A H 0.712304 0.559373 0.646829 0.064 Uiso 0.25 1 calc R U P A -1
O9 O 0.7117(11) 0.5722(12) 0.7123(5) 0.088(5) Uani 0.25 1 d D U P A -1
C12 C 0.9711(16) 0.7462(19) 0.6206(9) 0.096(8) Uani 0.25 1 d D U P A -1
H12A H 1.020938 0.771593 0.635325 0.144 Uiso 0.25 1 calc R U P A -1
H12B H 0.975724 0.786104 0.602861 0.144 Uiso 0.25 1 calc R U P A -1
H12C H 0.965831 0.696403 0.609379 0.144 Uiso 0.25 1 calc R U P A -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 O2 1.9493(18) 19_666 ?
Cu1 O2 1.9493(18) 4_556 ?
Cu1 O1 1.9523(18) 22_665 ?
Cu1 O1 1.9523(18) . ?
Cu1 O1W 2.139(3) . ?
Cu1 Cu1 2.6616(8) 19_666 ?
O1 C1 1.263(3) . ?
O2 C1 1.260(3) . ?
C1 C2 1.494(4) . ?
C2 C3 1.384(3) . ?
C2 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(4) . ?
C5 C9 1.502(9) 25_666 ?
C6 C9 0.243(11) 25_666 ?
C6 C11 1.37(3) . ?
C6 C7 1.38(3) . ?
C7 C8 1.31(4) . ?
C7 C12 1.506(10) . ?
C8 C9 1.36(3) . ?
C8 H8A 0.9500 . ?
C9 N1 1.38(2) . ?
N1 O9 1.399(16) . ?
N1 C11 1.43(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 89.12(13) 19_666 4_556 ?
O2 Cu1 O1 89.73(9) 19_666 22_665 ?
O2 Cu1 O1 167.75(8) 4_556 22_665 ?
O2 Cu1 O1 167.75(8) 19_666 . ?
O2 Cu1 O1 89.73(9) 4_556 . ?
O1 Cu1 O1 88.82(12) 22_665 . ?
O2 Cu1 O1W 94.27(13) 19_666 . ?
O2 Cu1 O1W 94.27(13) 4_556 . ?
O1 Cu1 O1W 97.98(13) 22_665 . ?
O1 Cu1 O1W 97.99(13) . . ?
O2 Cu1 Cu1 83.84(5) 19_666 19_666 ?
O2 Cu1 Cu1 83.84(5) 4_556 19_666 ?
O1 Cu1 Cu1 83.91(5) 22_665 19_666 ?
O1 Cu1 Cu1 83.91(5) . 19_666 ?
O1W Cu1 Cu1 177.33(17) . 19_666 ?
C1 O1 Cu1 123.03(17) . . ?
C1 O2 Cu1 123.34(17) . 19_666 ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 116.8(2) . . ?
C3 C2 C4 120.4(2) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C2 C1 119.5(2) . . ?
C2 C3 C2 120.0(3) . 23_655 ?
C2 C3 H3 120.0 . . ?
C2 C3 H3 120.0 23_655 . ?
C2 C4 C5 119.6(3) . . ?
C2 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C4 120.0(4) 23_655 . ?
C4 C5 C6 119.99(18) 23_655 . ?
C4 C5 C6 119.99(18) . . ?
C4 C5 C9 119.66(19) 23_655 25_666 ?
C4 C5 C9 119.66(19) . 25_666 ?
C6 C5 C9 9.3(4) . 25_666 ?
C9 C6 C11 45.8(18) 25_666 . ?
C9 C6 C7 134(2) 25_666 . ?
C11 C6 C7 118.9(19) . . ?
C9 C6 C5 86(2) 25_666 . ?
C11 C6 C5 113.9(13) . . ?
C7 C6 C5 127.1(13) . . ?
C8 C7 C6 121(2) . . ?
C8 C7 C12 118(3) . . ?
C6 C7 C12 113(2) . . ?
C7 C8 C9 121(3) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C6 C9 C8 136(2) 25_666 . ?
C6 C9 N1 50.3(15) 25_666 . ?
C8 C9 N1 121(2) . . ?
C6 C9 C5 85(2) 25_666 25_666 ?
C8 C9 C5 123.5(17) . 25_666 ?
N1 C9 C5 115.8(11) . 25_666 ?
C9 N1 O9 126(2) . . ?
C9 N1 C11 117.1(18) . . ?
O9 N1 C11 114.4(18) . . ?
C6 C11 N1 120(2) . . ?
C6 C11 H11A 120.1 . . ?
N1 C11 H11A 120.1 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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_ZJNU-18
_database_code_depnum_ccdc_archive 'CCDC 1992051'
loop_
_audit_author_name
_audit_author_address
'Yabing He'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-05-11 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            'C37 H52 Cu2 N6 O16'
_chemical_formula_moiety         ?
_chemical_formula_weight         963.92
_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                   18.5593(10)
_cell_length_b                   18.5593(10)
_cell_length_c                   38.480(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11478.5(14)
_cell_formula_units_Z            9
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9592
_cell_measurement_theta_min      5.359
_cell_measurement_theta_max      72.1265
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             4518
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.845
_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 X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_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 dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            16630
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_theta_min         4.765
_diffrn_reflns_theta_max         72.206
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2733
_reflns_number_gt                2516
_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       ?
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0834P)²+17.5804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2733
_refine_ls_number_parameters     122
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.061
_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'
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'
Cu Cu -1.9646 0.5888 '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 0.52394(2) 0.47606(2) 0.47182(2) 0.03108(18) Uani 1 2 d S TU P . .
O1 O 0.62881(10) 0.51851(11) 0.49697(4) 0.0475(4) Uani 1 1 d . U . . .
O1W O 0.55999(14) 0.44001(14) 0.42488(10) 0.1091(15) Uani 1 2 d S T P . .
O2 O 0.58852(10) 0.55885(12) 0.54459(4) 0.0497(4) Uani 1 1 d . U . . .
C1 C 0.63954(14) 0.54773(15) 0.52736(5) 0.0411(4) Uani 1 1 d . U . . .
C2 C 0.72006(14) 0.56949(15) 0.54468(5) 0.0435(5) Uani 1 1 d . U . . .
C3 C 0.77713(10) 0.5543(2) 0.52782(7) 0.0422(6) Uani 1 2 d S TU P . .
H3 H 0.766708 0.533413 0.504717 0.051 Uiso 1 2 calc R U P . .
C4 C 0.73533(15) 0.60001(18) 0.57850(6) 0.0519(6) Uani 1 1 d . U . . .
H4 H 0.696034 0.610290 0.589969 0.062 Uiso 1 1 calc R U . . .
C5 C 0.80781(13) 0.6156(3) 0.59569(9) 0.0568(9) Uani 1 2 d S TU P . .
C6 C 0.8143(8) 0.6322(9) 0.6341(3) 0.051(3) Uani 0.25 1 d G U P A -1
C7 C 0.8900(8) 0.6958(8) 0.6464(4) 0.063(4) Uani 0.25 1 d G U P A -1
H7 H 0.935561 0.724274 0.630886 0.075 Uiso 0.25 1 calc R U P A -1
N1 N 0.8991(8) 0.7178(8) 0.6813(4) 0.067(3) Uani 0.25 1 d G U P A -1
C9 C 0.8324(9) 0.6763(9) 0.7040(3) 0.060(4) Uani 0.25 1 d DG U P A -1
C10 C 0.7567(9) 0.6127(10) 0.6917(4) 0.069(4) Uani 0.25 1 d DG U P A -1
C11 C 0.7476(8) 0.5907(9) 0.6568(4) 0.059(3) Uani 0.25 1 d DG U P A -1
H11 H 0.695848 0.547187 0.648401 0.071 Uiso 0.25 1 calc R U P A -1
C12 C 0.6841(7) 0.5609(9) 0.7168(3) 0.085(4) Uani 0.25 1 d D U P A -1
H12A H 0.672840 0.598202 0.730844 0.102 Uiso 0.25 1 calc R U P A -1
H12B H 0.698891 0.528040 0.732059 0.102 Uiso 0.25 1 calc R U P A -1
H12C H 0.634254 0.523432 0.703386 0.102 Uiso 0.25 1 calc R U P A -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 O1 1.9524(16) 22_665 ?
Cu1 O1 1.9524(16) . ?
Cu1 O2 1.9550(15) 19_666 ?
Cu1 O2 1.9550(15) 4_556 ?
Cu1 O1W 2.146(3) . ?
Cu1 Cu1 2.6593(7) 19_666 ?
O1 C1 1.262(3) . ?
O2 C1 1.254(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.386(3) . ?
C2 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(14) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 N1 1.3900 . ?
C7 H7 0.9500 . ?
N1 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C12 1.542(9) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 Cu1 O1 88.89(10) 22_665 . ?
O1 Cu1 O2 89.87(8) 22_665 19_666 ?
O1 Cu1 O2 167.81(6) . 19_666 ?
O1 Cu1 O2 167.81(6) 22_665 4_556 ?
O1 Cu1 O2 89.88(8) . 4_556 ?
O2 Cu1 O2 88.78(11) 19_666 4_556 ?
O1 Cu1 O1W 98.02(11) 22_665 . ?
O1 Cu1 O1W 98.02(11) . . ?
O2 Cu1 O1W 94.16(11) 19_666 . ?
O2 Cu1 O1W 94.16(11) 4_556 . ?
O1 Cu1 Cu1 83.87(5) 22_665 19_666 ?
O1 Cu1 Cu1 83.87(5) . 19_666 ?
O2 Cu1 Cu1 83.94(5) 19_666 19_666 ?
O2 Cu1 Cu1 83.94(5) 4_556 19_666 ?
O1W Cu1 Cu1 177.34(14) . 19_666 ?
C1 O1 Cu1 122.94(14) . . ?
C1 O2 Cu1 122.90(14) . 19_666 ?
O2 C1 O1 126.2(2) . . ?
O2 C1 C2 117.04(18) . . ?
O1 C1 C2 116.77(18) . . ?
C3 C2 C4 120.0(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C2 C1 119.97(19) . . ?
C2 C3 C2 120.0(3) 23_655 . ?
C2 C3 H3 120.0 23_655 . ?
C2 C3 H3 120.0 . . ?
C2 C4 C5 120.5(2) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C4 119.0(3) 23_655 . ?
C4 C5 C6 121.3(7) 23_655 . ?
C4 C5 C6 118.6(7) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 116.8(5) . . ?
C11 C6 C5 123.1(5) . . ?
C6 C7 N1 120.0 . . ?
C6 C7 H7 120.0 . . ?
N1 C7 H7 120.0 . . ?
C9 N1 C7 120.0 . . ?
N1 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C12 121.0(6) . . ?
C11 C10 C12 118.8(6) . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

