# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

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

data_gkp
_database_code_depnum_ccdc_archive 'CCDC 2087278'
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cu N3 O3'
_chemical_formula_weight         335.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.701(3)
_cell_length_b                   17.733(10)
_cell_length_c                   6.535(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.388(9)
_cell_angle_gamma                90
_cell_volume                     633.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.916
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                1202
_reflns_number_total             2687
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -9.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.0063(12) 0.3208(4) 0.8463(12) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.3798(12) 0.4006(5) 0.9082(12) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.488168 0.430939 0.908076 0.080 Uiso 1 1 calc R U . . .
O3 O 1.1264(12) 0.5986(5) 0.5921(12) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.994708 0.578345 0.583439 0.089 Uiso 1 1 calc R U . . .
N1 N 0.8526(17) 0.5188(5) 0.7444(16) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.0383(19) 0.3481(7) 0.671(2) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.2514(19) 0.3895(6) 0.7204(17) 0.047(3) Uani 1 1 d . . . . .
N2 N 0.6588(18) 0.4768(6) 0.7523(16) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.527(2) 0.4610(7) 0.578(2) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.571370 0.477627 0.459371 0.058 Uiso 1 1 calc R U . . .
O2 O 1.4944(13) 0.6791(5) 0.6532(13) 0.062(2) Uani 1 1 d . . . . .
C6 C 1.517(2) 0.6286(7) 1.1778(19) 0.058(4) Uani 1 1 d . . . . .
H6 H 1.612921 0.635488 1.317553 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0874(18) 0.3412(7) 0.477(2) 0.056(3) Uani 1 1 d . . . . .
H13 H -0.230172 0.312992 0.453278 0.068 Uiso 1 1 calc R U . . .
C10 C 0.313(2) 0.4195(7) 0.544(2) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.180(2) 0.4079(7) 0.352(2) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.230346 0.426254 0.238095 0.068 Uiso 1 1 calc R U . . .
C2 C 1.186(2) 0.5788(7) 0.950(2) 0.044(3) Uani 1 1 d . . . . .
C7 C 1.3354(19) 0.5913(8) 1.1507(19) 0.054(3) Uani 1 1 d . . . . .
H7 H 1.295802 0.570749 1.267573 0.065 Uiso 1 1 calc R U . . .
C3 C 1.2506(18) 0.6068(7) 0.7969(17) 0.041(3) Uani 1 1 d . . . . .
C8 C 1.6910(18) 0.7241(8) 0.6952(18) 0.063(3) Uani 1 1 d . U . . .
H8A H 1.678314 0.761714 0.797307 0.095 Uiso 1 1 calc R U . . .
H8B H 1.699647 0.748293 0.566120 0.095 Uiso 1 1 calc R U . . .
H8C H 1.835853 0.694609 0.752392 0.095 Uiso 1 1 calc R U . . .
C1 C 0.982(2) 0.5348(7) 0.926(2) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.940225 0.517169 1.045432 0.059 Uiso 1 1 calc R U . . .
C5 C 1.5969(19) 0.6626(7) 1.0166(19) 0.051(3) Uani 1 1 d . . . . .
H5 H 1.739739 0.690724 1.040734 0.061 Uiso 1 1 calc R U . . .
C4 C 1.441(2) 0.6497(7) 0.8205(18) 0.047(3) Uani 1 1 d . . . . .
C16 C -0.1818(16) 0.2679(7) 0.823(2) 0.063(4) Uani 1 1 d . U . . .
H16A H -0.334661 0.290385 0.746811 0.094 Uiso 1 1 calc R U . . .
H16B H -0.189837 0.251994 0.961352 0.094 Uiso 1 1 calc R U . . .
H16C H -0.149909 0.225069 0.745142 0.094 Uiso 1 1 calc R U . . .
C14 C -0.042(2) 0.3682(7) 0.311(2) 0.057(3) Uani 1 1 d . . . . .
H14 H -0.146224 0.361921 0.174770 0.069 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
O5 C12 1.301(13) . ?
O5 C16 1.401(11) . ?
O4 H4 0.8200 . ?
O4 C11 1.254(12) . ?
O3 H3 0.8200 . ?
O3 C3 1.334(11) . ?
N1 N2 1.346(4) . ?
N1 C1 1.240(13) . ?
C12 C11 1.378(15) . ?
C12 C13 1.275(16) . ?
C11 C10 1.403(14) . ?
N2 C9 1.207(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(15) . ?
O2 C8 1.339(11) . ?
O2 C4 1.322(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.200(16) . ?
C6 C5 1.396(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.277(17) . ?
C10 C15 1.288(15) . ?
C15 H15 0.9300 . ?
C15 C14 1.403(15) . ?
C2 C7 1.366(14) . ?
C2 C3 1.260(15) . ?
C2 C1 1.375(14) . ?
C7 H7 0.9300 . ?
C3 C4 1.299(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.357(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14 0.9300 . ?

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
C12 O5 C16 116.6(9) . . ?
C11 O4 H4 109.5 . . ?
C3 O3 H3 109.5 . . ?
C1 N1 N2 111.2(8) . . ?
O5 C12 C11 109.1(11) . . ?
O5 C12 C13 131.3(11) . . ?
C13 C12 C11 119.6(12) . . ?
O4 C11 C12 122.9(11) . . ?
O4 C11 C10 122.2(11) . . ?
C12 C11 C10 114.9(12) . . ?
C9 N2 N1 113.1(8) . . ?
N2 C9 H9 117.9 . . ?
N2 C9 C10 124.1(12) . . ?
C10 C9 H9 117.9 . . ?
C4 O2 C8 116.1(10) . . ?
C7 C6 H6 117.4 . . ?
C7 C6 C5 125.3(13) . . ?
C5 C6 H6 117.4 . . ?
C12 C13 H13 116.0 . . ?
C14 C13 C12 128.0(12) . . ?
C14 C13 H13 116.0 . . ?
C11 C10 C9 118.8(12) . . ?
C15 C10 C11 121.5(12) . . ?
C15 C10 C9 119.6(12) . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.2(12) . . ?
C14 C15 H15 119.4 . . ?
C7 C2 C1 118.7(12) . . ?
C3 C2 C7 117.1(12) . . ?
C3 C2 C1 124.2(12) . . ?
C6 C7 C2 120.6(13) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C3 C2 124.2(12) . . ?
O3 C3 C4 111.8(12) . . ?
C2 C3 C4 123.9(12) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C1 C2 119.5(12) . . ?
N1 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C6 C5 H5 124.0 . . ?
C4 C5 C6 112.0(11) . . ?
C4 C5 H5 124.0 . . ?
O2 C4 C3 120.9(11) . . ?
O2 C4 C5 118.2(11) . . ?
C5 C4 C3 120.9(12) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 C15 114.6(13) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?

####################################################################### 
# 
# 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_GAUTAMBILASPURMS38CU110321_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087279'
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C32 H32 Cu3 N4 O10, 2(N O3)'
_chemical_formula_sum            'C32 H32 Cu3 N6 O16'
_chemical_formula_weight         947.28
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.157(7)
_cell_length_b                   9.902(9)
_cell_length_c                   11.983(9)
_cell_angle_alpha                75.79(2)
_cell_angle_beta                 85.79(2)
_cell_angle_gamma                87.08(3)
_cell_volume                     935.2(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4368
_exptl_absorpt_correction_type   multi-scan
_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_crystal_density_diffrn    1.6819
_exptl_crystal_F_000             482.2647
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6361
_diffrn_reflns_theta_full        25.3746
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      296.45
_diffrn_measured_fraction_theta_full 0.9700
_diffrn_measured_fraction_theta_max 0.9700
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1842
_reflns_number_total             3325
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0082
_refine_diff_density_min         -1.0151
_refine_diff_density_rms         0.2337
_refine_ls_d_res_high            0.8293
_refine_ls_d_res_low             8.4695
_refine_ls_goodness_of_fit_ref   1.0541
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.0541
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2130
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
2.c Idealised Me refined as rotating group:
 C00O(H00a,H00b,H00c), C00T(H00d,H00e,H00g)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu2 Cu 0.5 0.5 0.5 0.0374(4) Uani 1.000000 2 S T P
Cu1 Cu 0.22286(11) 0.76170(11) 0.42595(8) 0.0434(4) Uani 1.000000 1 . . .
O8 O 0.6134(6) 0.3353(6) 0.4660(4) 0.0383(13) Uani 1.000000 1 . . .
O6 O 0.7443(6) 0.0870(6) 0.4845(5) 0.0457(15) Uani 1.000000 1 . . .
O7 O 0.0980(6) 0.8858(6) 0.3176(5) 0.0510(16) Uani 1.000000 1 . . .
O1 O 0.0174(6) 0.6661(6) 0.5285(5) 0.0518(16) Uani 1.000000 1 . . .
N1 N 0.3951(7) 0.5376(7) 0.3513(5) 0.0376(16) Uani 1.000000 1 . . .
N3 N 0.3177(7) 0.6682(7) 0.3113(6) 0.0373(16) Uani 1.000000 1 . . .
O0aa O 0.2511(7) 0.3660(7) 0.5924(7) 0.0666(19) Uani 1.000000 1 . . .
O5 O -0.0177(7) 1.1288(7) 0.2125(5) 0.0631(19) Uani 1.000000 1 . . .
C00B C 0.5675(9) 0.2613(8) 0.3926(7) 0.0338(19) Uani 1.000000 1 . . .
C00C C 0.1446(9) 0.9296(9) 0.2088(7) 0.040(2) Uani 1.000000 1 . . .
C00D C 0.2584(9) 0.8576(9) 0.1485(7) 0.039(2) Uani 1.000000 1 . . .
N4 N 0.2048(10) 0.3737(10) 0.6926(8) 0.067(3) Uani 1.000000 1 . . .
C00F C 0.3761(10) 0.4481(9) 0.2919(7) 0.042(2) Uani 1.000000 1 . . .
H00F H 0.3045(10) 0.4737(9) 0.2328(7) 0.051(3) Uiso 1.000000 1 R . .
O2 O 0.0741(10) 0.4405(9) 0.7091(6) 0.087(2) Uani 1.000000 1 . . .
C00H C 0.6382(9) 0.1268(9) 0.3998(7) 0.039(2) Uani 1.000000 1 . . .
C00I C 0.4551(8) 0.3125(8) 0.3083(7) 0.0344(19) Uani 1.000000 1 . . .
C00J C 0.3323(10) 0.7270(9) 0.2021(7) 0.043(2) Uani 1.000000 1 . . .
H00J H 0.3961(10) 0.6801(9) 0.1551(7) 0.052(2) Uiso 1.000000 1 R . .
C00K C 0.3010(10) 0.9131(10) 0.0307(7) 0.049(2) Uani 1.000000 1 . . .
H00K H 0.3712(10) 0.8614(10) -0.0090(7) 0.058(3) Uiso 1.000000 1 R . .
C00L C 0.4871(10) 0.0993(9) 0.2432(7) 0.048(2) Uani 1.000000 1 . . .
H00L H 0.4603(10) 0.0453(9) 0.1940(7) 0.057(3) Uiso 1.000000 1 R . .
C00M C 0.4173(10) 0.2302(9) 0.2336(7) 0.044(2) Uani 1.000000 1 . . .
H00M H 0.3438(10) 0.2652(9) 0.1768(7) 0.052(3) Uiso 1.000000 1 R . .
C00N C 0.0858(10) 1.0600(9) 0.1476(7) 0.046(2) Uani 1.000000 1 . . .
C00O C 0.8079(10) -0.0561(8) 0.5086(8) 0.049(2) Uani 1.000000 1 . . .
H00a H 0.7180(10) -0.1183(8) 0.527(5) 0.073(3) Uiso 1.000000 1 GR . .
H00b H 0.872(6) -0.0717(18) 0.4421(18) 0.073(3) Uiso 1.000000 1 GR . .
H00c H 0.876(5) -0.0729(18) 0.573(3) 0.073(3) Uiso 1.000000 1 GR . .
C00P C 0.5974(10) 0.0486(9) 0.3263(7) 0.044(2) Uani 1.000000 1 . . .
H00P H 0.6451(10) -0.0401(9) 0.3330(7) 0.053(3) Uiso 1.000000 1 R . .
C00Q C 0.1330(10) 1.1121(10) 0.0339(8) 0.054(2) Uani 1.000000 1 . . .
H00Q H 0.0912(10) 1.1986(10) -0.0049(8) 0.065(3) Uiso 1.000000 1 R . .
C00R C 0.2437(10) 1.0364(10) -0.0249(7) 0.052(2) Uani 1.000000 1 . . .
H00R H 0.2764(10) 1.0728(10) -0.1021(7) 0.062(3) Uiso 1.000000 1 R . .
O3 O 0.2856(9) 0.3236(13) 0.7740(8) 0.144(5) Uani 1.000000 1 . . .
C00T C -0.0742(13) 1.2672(11) 0.1612(9) 0.075(3) Uani 1.000000 1 . . .
H00d H 0.0184(13) 1.324(2) 0.131(6) 0.112(5) Uiso 1.000000 1 GR . .
H00e H -0.142(7) 1.2658(14) 0.099(4) 0.112(5) Uiso 1.000000 1 GR . .
H00g H -0.137(8) 1.305(3) 0.2182(18) 0.112(5) Uiso 1.000000 1 GR . .
H1a H -0.061(3) 0.7263(19) 0.528(5) 0.078(2) Uiso 1.000000 1 GR . .
H1b H 0.042(3) 0.641(7) 0.5986(11) 0.078(2) Uiso 1.000000 1 GR . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O8 1.949(5) 2_666 ?
Cu2 O8 1.949(5) . ?
Cu2 N1 1.978(6) . ?
Cu2 N1 1.978(6) 2_666 ?
Cu1 O8 1.973(5) 2_666 ?
Cu1 O6 2.083(6) 2_666 ?
Cu1 O7 1.876(5) . ?
Cu1 O1 2.122(6) . ?
Cu1 N3 1.934(7) . ?
O8 C00B 1.359(9) . ?
O6 C00H 1.353(9) . ?
O6 C00O 1.451(9) . ?
O7 C00C 1.303(9) . ?
N1 N3 1.399(8) . ?
N1 C00F 1.286(10) . ?
N3 C00J 1.294(10) . ?
O0aa N4 1.251(10) . ?
O5 C00N 1.374(10) . ?
O5 C00T 1.425(10) . ?
C00B C00H 1.409(11) . ?
C00B C00I 1.397(10) . ?
C00C C00D 1.407(11) . ?
C00C C00N 1.400(11) . ?
C00D C00J 1.421(10) . ?
C00D C00K 1.408(11) . ?
N4 O2 1.255(10) . ?
N4 O3 1.207(9) . ?
C00F C00I 1.434(11) . ?
C00H C00P 1.375(12) . ?
C00I C00M 1.410(11) . ?
C00K C00R 1.320(11) . ?
C00L C00M 1.371(11) . ?
C00L C00P 1.376(11) . ?
C00N C00Q 1.367(12) . ?
C00Q C00R 1.404(12) . ?

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
O8 Cu2 O8 180.0 . 2_666 ?
N1 Cu2 O8 90.0(2) . 2_666 ?
N1 Cu2 O8 90.0(2) . . ?
N1 Cu2 O8 90.0(2) 2_666 2_666 ?
N1 Cu2 O8 90.0(2) 2_666 . ?
N1 Cu2 N1 180.0 2_666 . ?
O6 Cu1 O8 79.5(2) 2_666 2_666 ?
O7 Cu1 O8 167.7(3) . 2_666 ?
O7 Cu1 O6 92.1(2) . 2_666 ?
O1 Cu1 O8 94.8(2) . 2_666 ?
O1 Cu1 O6 97.7(2) . 2_666 ?
O1 Cu1 O7 95.3(2) . . ?
N3 Cu1 O8 89.8(2) . 2_666 ?
N3 Cu1 O6 145.6(3) . 2_666 ?
N3 Cu1 O7 92.1(2) . . ?
N3 Cu1 O1 115.8(3) . . ?
Cu1 O8 Cu2 117.0(3) 2_666 2_666 ?
C00B O8 Cu2 126.7(4) . 2_666 ?
C00B O8 Cu1 114.6(4) . 2_666 ?
C00H O6 Cu1 114.0(5) . 2_666 ?
C00O O6 Cu1 128.3(5) . 2_666 ?
C00O O6 C00H 117.4(7) . . ?
C00C O7 Cu1 124.1(4) . . ?
N3 N1 Cu2 118.2(5) . . ?
C00F N1 Cu2 125.9(6) . . ?
C00F N1 N3 115.4(6) . . ?
N1 N3 Cu1 117.2(5) . . ?
C00J N3 Cu1 123.6(6) . . ?
C00J N3 N1 118.6(7) . . ?
C00T O5 C00N 118.7(7) . . ?
C00H C00B O8 118.7(7) . . ?
C00I C00B O8 123.3(7) . . ?
C00I C00B C00H 117.9(7) . . ?
C00D C00C O7 124.4(7) . . ?
C00N C00C O7 118.9(7) . . ?
C00N C00C C00D 116.6(7) . . ?
C00J C00D C00C 122.1(7) . . ?
C00K C00D C00C 120.3(7) . . ?
C00K C00D C00J 117.5(7) . . ?
O2 N4 O0aa 119.5(8) . . ?
O3 N4 O0aa 122.0(9) . . ?
O3 N4 O2 118.4(11) . . ?
C00I C00F N1 126.1(7) . . ?
C00B C00H O6 113.2(8) . . ?
C00P C00H O6 125.9(7) . . ?
C00P C00H C00B 120.9(7) . . ?
C00F C00I C00B 123.1(7) . . ?
C00M C00I C00B 119.7(7) . . ?
C00M C00I C00F 117.2(7) . . ?
C00D C00J N3 125.1(8) . . ?
C00R C00K C00D 121.7(8) . . ?
C00P C00L C00M 119.3(8) . . ?
C00L C00M C00I 121.0(7) . . ?
C00C C00N O5 114.0(7) . . ?
C00Q C00N O5 124.5(8) . . ?
C00Q C00N C00C 121.4(8) . . ?
C00L C00P C00H 121.1(8) . . ?
C00R C00Q C00N 120.8(8) . . ?
C00Q C00R C00K 119.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
