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

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

data_mo_LB1210_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2088590'
loop_
_audit_author_name
_audit_author_address
'Yu Fu'
;Department of Chemistry, College of Sciences Northeastern University
China
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Cu N2 O10'
_chemical_formula_weight         441.87

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.9500(4)
_cell_length_b                   7.3157(4)
_cell_length_c                   9.1986(6)
_cell_angle_alpha                91.164(2)
_cell_angle_beta                 98.148(2)
_cell_angle_gamma                102.677(2)
_cell_volume                     451.05(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      29.59

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             229
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14689
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2538
_reflns_number_gt                2477
_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.
 
 _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 2014/5 (Sheldrick, 2014)'
_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)+(0.0313P)²+0.3419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2538
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.500000 0.500000 0.01020(7) Uani 1 2 d S . P . .
N1 N 0.7274(2) 1.19437(19) 0.98700(14) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.83112(18) 0.31373(16) 0.56988(14) 0.0112(2) Uani 1 1 d . . . . .
O1 O 0.64851(14) 0.62009(13) 0.68585(11) 0.01490(18) Uani 1 1 d . . . . .
H1A H 0.656202 0.725806 0.711973 0.022 Uiso 1 1 d R U . . .
H1B H 0.759081 0.597099 0.694991 0.022 Uiso 1 1 d R U . . .
O2 O 0.65317(13) 0.30588(12) 0.50898(11) 0.01363(18) Uani 1 1 d . . . . .
C2 C 0.91882(17) 0.15153(16) 0.53551(13) 0.0101(2) Uani 1 1 d . . . . .
O3 O 0.93696(14) 0.44694(13) 0.65534(11) 0.01505(19) Uani 1 1 d . . . . .
C3 C 0.79630(17) -0.01074(16) 0.46207(14) 0.0112(2) Uani 1 1 d . . . . .
H3 H 0.657279 -0.018433 0.436922 0.013 Uiso 1 1 calc R U . . .
C6 C 0.8358(3) 1.1196(3) 1.1075(2) 0.0432(5) Uani 1 1 d . . . . .
H6A H 0.796320 1.156135 1.200074 0.065 Uiso 1 1 calc R U . . .
H6B H 0.979248 1.169288 1.109955 0.065 Uiso 1 1 calc R U . . .
H6C H 0.805871 0.982474 1.094822 0.065 Uiso 1 1 calc R U . . .
O5 O 0.6732(2) 0.9423(2) 0.83054(19) 0.0475(4) Uani 1 1 d . . . . .
C5 C 0.6549(3) 1.1002(3) 0.86032(18) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.583215 1.159421 0.786989 0.035 Uiso 1 1 calc R U . . .
O4 O 0.74819(13) -0.31664(12) 0.35328(11) 0.01404(18) Uani 1 1 d . . . . .
H4 H 0.813979 -0.394012 0.331278 0.021 Uiso 1 1 calc R U . . .
C4 C 0.87562(17) -0.16081(16) 0.42547(14) 0.0107(2) Uani 1 1 d . . . . .
C7 C 0.6978(4) 1.3832(3) 1.0144(2) 0.0430(5) Uani 1 1 d . . . . .
H7A H 0.629667 1.424471 0.924575 0.064 Uiso 1 1 calc R U . . .
H7B H 0.827555 1.469805 1.043760 0.064 Uiso 1 1 calc R U . . .
H7C H 0.616442 1.381869 1.093271 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9494(9) . ?
Cu1 O2 1.9494(9) 2_666 ?
Cu1 O1 1.9495(9) 2_666 ?
Cu1 O1 1.9496(9) . ?
N1 C5 1.317(2) . ?
N1 C6 1.437(2) . ?
N1 C7 1.463(2) . ?
C1 O3 1.2646(15) . ?
C1 O2 1.2719(15) . ?
C1 C2 1.4954(16) . ?
O1 H1A 0.7933 . ?
O1 H1B 0.8154 . ?
C2 C3 1.3969(16) . ?
C2 C4 1.4091(16) 2_756 ?
C3 C4 1.3878(16) . ?
C3 H3 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O5 C5 1.219(2) . ?
C5 H5 0.9500 . ?
O4 C4 1.3727(14) . ?
O4 H4 0.8400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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 180.0 . 2_666 ?
O2 Cu1 O1 88.29(4) . 2_666 ?
O2 Cu1 O1 91.71(4) 2_666 2_666 ?
O2 Cu1 O1 91.71(4) . . ?
O2 Cu1 O1 88.29(4) 2_666 . ?
O1 Cu1 O1 180.0 2_666 . ?
C5 N1 C6 123.16(16) . . ?
C5 N1 C7 121.27(16) . . ?
C6 N1 C7 115.56(16) . . ?
O3 C1 O2 125.07(11) . . ?
O3 C1 C2 118.59(11) . . ?
O2 C1 C2 116.34(11) . . ?
Cu1 O1 H1A 124.7 . . ?
Cu1 O1 H1B 107.8 . . ?
H1A O1 H1B 110.3 . . ?
C1 O2 Cu1 129.30(8) . . ?
C3 C2 C4 119.35(10) . 2_756 ?
C3 C2 C1 119.75(10) . . ?
C4 C2 C1 120.89(11) 2_756 . ?
C4 C3 C2 120.67(10) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C5 N1 124.63(19) . . ?
O5 C5 H5 117.7 . . ?
N1 C5 H5 117.7 . . ?
C4 O4 H4 109.5 . . ?
O4 C4 C3 118.14(10) . . ?
O4 C4 C2 121.88(10) . 2_756 ?
C3 C4 C2 119.97(11) . 2_756 ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_20220805_zh205507_0m
_database_code_depnum_ccdc_archive 'CCDC 2206564'
loop_
_audit_author_name
_audit_author_address
'ray sl'
;NEU
China
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        PMC-m
_chemical_formula_moiety         'C10 H12 Cu O8'
_chemical_formula_sum            'C10 H12 Cu O8'
_chemical_formula_weight         323.74
_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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.1190(6)
_cell_length_b                   6.8615(5)
_cell_length_c                   7.3913(5)
_cell_angle_alpha                77.070(5)
_cell_angle_beta                 82.627(7)
_cell_angle_gamma                80.507(7)
_cell_volume                     296.96(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      77.898
_cell_measurement_theta_min      6.686
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.6635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             165
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3220
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.602
_diffrn_reflns_theta_min         6.686
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                904
_reflns_number_total             1220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.073(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.101
_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)+(0.1706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2474
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.000000 0.500000 0.0585(7) Uani 1 2 d S . P . .
O1 O 0.5040(8) 0.1549(6) 0.6901(5) 0.0581(11) Uani 1 1 d . . . . .
O3 O 0.7360(9) 0.6920(6) 0.6845(5) 0.0641(12) Uani 1 1 d . . . . .
H3 H 0.776219 0.615148 0.608823 0.096 Uiso 1 1 calc R U . . .
O2 O 0.7364(8) 0.3761(6) 0.5514(5) 0.0625(12) Uani 1 1 d . . . . .
O4 O 0.7773(8) 0.0870(7) 0.3725(5) 0.0663(12) Uani 1 1 d . . . . .
H4 H 0.796826 0.199756 0.389340 0.099 Uiso 1 1 calc R U . . .
C3 C 0.6229(11) 0.5929(8) 0.8389(7) 0.0555(14) Uani 1 1 d . . . . .
C1 C 0.5997(11) 0.3076(7) 0.6816(7) 0.0533(14) Uani 1 1 d . . . . .
C2 C 0.5491(11) 0.4064(8) 0.8464(7) 0.0548(14) Uani 1 1 d . . . . .
C4 C 0.5731(11) 0.6816(8) 0.9934(7) 0.0570(15) Uani 1 1 d . . . . .
H4A H 0.624187 0.806087 0.989368 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9073(12) 0.0465(11) 0.2110(8) 0.0699(18) Uani 1 1 d . . . . .
H5A H 0.897963 0.168933 0.112474 0.105 Uiso 1 1 calc R U . . .
H5B H 0.852126 -0.060888 0.169429 0.105 Uiso 1 1 calc R U . . .
H5C H 1.062541 0.003014 0.238091 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.947(3) 2_656 ?
Cu1 O1 1.947(3) . ?
Cu1 O4 1.948(5) . ?
Cu1 O4 1.948(5) 2_656 ?
O1 C1 1.268(6) . ?
O3 H3 0.8400 . ?
O3 C3 1.360(7) . ?
O2 C1 1.252(7) . ?
O4 H4 0.8400 . ?
O4 C5 1.403(7) . ?
C3 C2 1.413(7) . ?
C3 C4 1.389(7) . ?
C1 C2 1.498(7) . ?
C2 C4 1.389(8) 2_667 ?
C4 H4A 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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 180.00(11) 2_656 . ?
O1 Cu1 O4 88.77(16) 2_656 . ?
O1 Cu1 O4 91.23(16) 2_656 2_656 ?
O1 Cu1 O4 91.23(16) . . ?
O1 Cu1 O4 88.77(16) . 2_656 ?
O4 Cu1 O4 180.0 . 2_656 ?
C1 O1 Cu1 129.4(3) . . ?
C3 O3 H3 109.5 . . ?
Cu1 O4 H4 113.1 . . ?
C5 O4 Cu1 132.7(4) . . ?
C5 O4 H4 109.5 . . ?
O3 C3 C2 122.7(5) . . ?
O3 C3 C4 118.5(5) . . ?
C4 C3 C2 118.8(5) . . ?
O1 C1 C2 116.1(5) . . ?
O2 C1 O1 125.5(4) . . ?
O2 C1 C2 118.4(5) . . ?
C3 C2 C1 120.0(5) . . ?
C4 C2 C3 119.3(5) 2_667 . ?
C4 C2 C1 120.7(5) 2_667 . ?
C3 C4 H4A 119.0 . . ?
C2 C4 C3 121.9(5) 2_667 . ?
C2 C4 H4A 119.0 2_667 . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -9.3(9) . . . . ?
Cu1 O1 C1 C2 173.4(4) . . . . ?
O1 C1 C2 C3 -171.3(5) . . . . ?
O1 C1 C2 C4 7.7(9) . . . 2_667 ?
O3 C3 C2 C1 1.6(10) . . . . ?
O3 C3 C2 C4 -177.4(6) . . . 2_667 ?
O3 C3 C4 C2 177.5(6) . . . 2_667 ?
O2 C1 C2 C3 11.2(9) . . . . ?
O2 C1 C2 C4 -169.8(6) . . . 2_667 ?
C2 C3 C4 C2 -0.8(11) . . . 2_667 ?
C4 C3 C2 C1 179.8(5) . . . . ?
C4 C3 C2 C4 0.8(10) . . . 2_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
