# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xq18062625_sqd
_database_code_depnum_ccdc_archive 'CCDC 1921372'
loop_
_audit_author_name
_audit_author_address
'Xue-Qian Wu'
;Beijing University of Techno
China
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2019-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C896 H320 Cu96 N112 O432)'
_chemical_formula_sum            'C448 H160 Cu48 N56 O216'
_chemical_formula_weight         12832.23
_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'
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'

_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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   39.7902(6)
_cell_length_b                   39.7902(6)
_cell_length_c                   39.7902(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     62998(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2620
_cell_measurement_theta_min      4.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12720
_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  0.0594
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11870
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.594
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2053
_reflns_number_total             3109
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.064
_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)+(0.1986P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.2876
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Restrained planarity
 C8, C7, C6, C9
 with sigma of 0.1
 C6, C9, C6_$1, C7_$1, C8, C7
 with sigma of 0.1
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C3(0.33333) H3(0.33333) C2(0.66667) C4(0.66667) H4(0.66667)
 N1(0.33333) C5(0.33333) C9(0.16667) H9(0.16667) C6(0.33333) C8(0.16667)
 H8(0.16667) C7(0.33333) H7(0.33333) C10(0.33333) C11(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C8(H8), C7(H7)
;
_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
Cu2 Cu 0.5000 0.31146(2) 0.68854(2) 0.0425(4) Uani 1 4 d S T P . .
Cu1 Cu 0.5000 0.35827(2) 0.64173(2) 0.0446(4) Uani 1 4 d S T P . .
O2 O 0.53470(9) 0.33971(9) 0.70902(9) 0.0685(10) Uani 1 1 d . . . . .
O1 O 0.53461(9) 0.37929(9) 0.66939(9) 0.0638(9) Uani 1 1 d . . . . .
N2 N 0.5000 0.27302(11) 0.72698(11) 0.0515(17) Uani 1 4 d S T P . .
C3 C 0.58895(14) 0.41105(14) 0.69804(19) 0.0350(16) Uani 0.6667 2 d S T P . .
H3 H 0.5805 0.4195 0.6780 0.06(3) Uiso 0.6667 2 calc RS T P . .
C1 C 0.54554(13) 0.36580(13) 0.69577(14) 0.0624(13) Uani 1 1 d . . . . .
C2 C 0.57388(13) 0.38318(15) 0.71316(15) 0.0428(14) Uani 0.6667 1 d . . . . .
O3 O 0.5000 0.39701(16) 0.60299(16) 0.191(7) Uani 1 4 d S T P . .
C4 C 0.5860(2) 0.3717(2) 0.7437(2) 0.074(3) Uani 0.6667 1 d . . . . .
H4 H 0.5756 0.3535 0.7540 0.12(4) Uiso 0.6667 1 calc R . . . .
N1 N 0.6249(3) 0.3751(3) 0.7905(3) 0.104(4) Uani 0.6667 2 d S TU P . .
C5 C 0.6133(3) 0.3867(3) 0.7592(3) 0.090(5) Uani 0.6667 2 d S T P . .
C9 C 0.6689(5) 0.3776(9) 0.8311(5) 0.099(8) Uani 0.3333 2 d S TU P . .
H9 H 0.6736 0.3552 0.8264 0.03(4) Uiso 0.3333 2 calc RS T P . .
C6 C 0.6435(4) 0.3967(6) 0.8138(4) 0.089(6) Uani 0.3333 1 d . U . . .
C8 C 0.6561(6) 0.4449(12) 0.8439(6) 0.126(10) Uani 0.3333 2 d S TU P . .
H8 H 0.6526 0.4678 0.8474 0.18(18) Uiso 0.3333 2 calc RS T P . .
C7 C 0.6377(6) 0.4281(7) 0.8205(6) 0.116(8) Uani 0.3333 1 d . U . . .
H7 H 0.6207 0.4394 0.8090 0.09(7) Uiso 0.3333 1 calc R . . . .
C10 C 0.4848(4) 0.2861(4) 0.7580(4) 0.076(4) Uani 0.3333 1 d . U . . .
C11 C 0.5367(5) 0.2655(3) 0.7345(3) 0.126(6) Uani 0.6667 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 Cu1 2.6345(16) . ?
Cu2 O2 1.958(3) 19_666 ?
Cu2 O2 1.958(3) . ?
Cu2 O2 1.958(3) 100_655 ?
Cu2 O2 1.958(3) 114_566 ?
Cu2 N2 2.163(6) . ?
Cu1 O1 1.951(3) 19_666 ?
Cu1 O1 1.951(3) 100_655 ?
Cu1 O1 1.951(3) . ?
Cu1 O1 1.951(3) 114_566 ?
Cu1 O3 2.179(9) . ?
O2 C1 1.242(5) . ?
O1 C1 1.257(6) . ?
N2 C10 1.470(15) 100_655 ?
N2 C10 1.470(15) 19_666 ?
N2 C10 1.470(15) 114_566 ?
N2 C10 1.470(15) . ?
N2 C11 1.520(18) 100_655 ?
N2 C11 1.520(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.397(6) . ?
C3 C2 1.397(6) 109_665 ?
C1 C2 1.493(7) . ?
C2 C4 1.386(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(8) . ?
N1 C5 1.405(13) . ?
N1 C6 1.47(2) 109_665 ?
N1 C6 1.47(2) . ?
C5 C4 1.383(8) 109_665 ?
C9 H9 0.9300 . ?
C9 C6 1.44(3) . ?
C9 C6 1.44(3) 166_656 ?
C6 C7 1.30(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.36(3) . ?
C8 C7 1.36(3) 166_656 ?
C7 H7 0.9300 . ?
C10 C10 1.21(3) 100_655 ?
C10 C10 1.99(3) 42_645 ?
C10 C10 1.58(2) 139_545 ?
C10 C11 1.51(2) 100_655 ?
C11 C10 1.51(2) 19_666 ?
C11 C10 1.51(2) 100_655 ?
C11 C11 1.74(3) 28_556 ?

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 Cu2 Cu1 83.59(10) 19_666 . ?
O2 Cu2 Cu1 83.59(10) . . ?
O2 Cu2 Cu1 83.59(10) 114_566 . ?
O2 Cu2 Cu1 83.59(10) 100_655 . ?
O2 Cu2 O2 89.7(2) 100_655 . ?
O2 Cu2 O2 167.2(2) 19_666 . ?
O2 Cu2 O2 89.7(2) 19_666 114_566 ?
O2 Cu2 O2 88.9(2) 114_566 . ?
O2 Cu2 O2 88.9(2) 19_666 100_655 ?
O2 Cu2 O2 167.2(2) 100_655 114_566 ?
O2 Cu2 N2 96.41(10) 19_666 . ?
O2 Cu2 N2 96.41(10) 114_566 . ?
O2 Cu2 N2 96.41(10) 100_655 . ?
O2 Cu2 N2 96.41(10) . . ?
N2 Cu2 Cu1 180.00(18) . . ?
O1 Cu1 Cu2 84.50(10) 114_566 . ?
O1 Cu1 Cu2 84.50(10) 19_666 . ?
O1 Cu1 Cu2 84.50(10) 100_655 . ?
O1 Cu1 Cu2 84.50(10) . . ?
O1 Cu1 O1 89.8(2) 100_655 . ?
O1 Cu1 O1 89.8(2) 19_666 114_566 ?
O1 Cu1 O1 169.0(2) 19_666 . ?
O1 Cu1 O1 89.2(2) 114_566 . ?
O1 Cu1 O1 89.2(2) 19_666 100_655 ?
O1 Cu1 O1 169.0(2) 114_566 100_655 ?
O1 Cu1 O3 95.50(10) 19_666 . ?
O1 Cu1 O3 95.50(10) 100_655 . ?
O1 Cu1 O3 95.50(10) . . ?
O1 Cu1 O3 95.50(10) 114_566 . ?
O3 Cu1 Cu2 180.0(2) . . ?
C1 O2 Cu2 123.2(3) . . ?
C1 O1 Cu1 122.2(3) . . ?
C10 N2 Cu2 110.1(5) . . ?
C10 N2 Cu2 110.1(5) 19_666 . ?
C10 N2 Cu2 110.1(5) 114_566 . ?
C10 N2 Cu2 110.1(5) 100_655 . ?
C10 N2 C10 139.8(11) 19_666 . ?
C10 N2 C10 115.1(14) 114_566 . ?
C10 N2 C10 115.0(14) 19_666 100_655 ?
C10 N2 C10 48.7(14) 100_655 . ?
C10 N2 C10 48.7(14) 114_566 19_666 ?
C10 N2 C10 139.8(11) 114_566 100_655 ?
C10 N2 C11 107.5(8) 19_666 100_655 ?
C10 N2 C11 60.5(7) 114_566 100_655 ?
C10 N2 C11 107.5(8) . . ?
C10 N2 C11 107.5(8) 100_655 100_655 ?
C10 N2 C11 60.5(7) 100_655 . ?
C10 N2 C11 60.5(7) . 100_655 ?
C10 N2 C11 107.5(8) 114_566 . ?
C10 N2 C11 60.5(7) 19_666 . ?
C11 N2 Cu2 106.2(7) 100_655 . ?
C11 N2 Cu2 106.2(7) . . ?
C11 N2 C11 147.5(14) 100_655 . ?
C2 C3 H3 120.1 109_665 . ?
C2 C3 H3 120.1 . . ?
C2 C3 C2 119.7(7) 109_665 . ?
O2 C1 O1 126.3(5) . . ?
O2 C1 C2 116.9(4) . . ?
O1 C1 C2 116.8(4) . . ?
C3 C2 C1 119.5(5) . . ?
C4 C2 C3 119.3(5) . . ?
C4 C2 C1 121.2(5) . . ?
C2 C4 H4 119.3 . . ?
C5 C4 C2 121.5(6) . . ?
C5 C4 H4 119.3 . . ?
C5 N1 C6 122.4(9) . 109_665 ?
C5 N1 C6 122.4(9) . . ?
C6 N1 C6 101.0(14) . 109_665 ?
C4 C5 C4 118.6(9) . 109_665 ?
C4 C5 N1 120.7(5) . . ?
C4 C5 N1 120.7(5) 109_665 . ?
C6 C9 H9 123.4 . . ?
C6 C9 H9 123.4 166_656 . ?
C6 C9 C6 113(3) 166_656 . ?
C9 C6 N1 110(2) . . ?
C7 C6 N1 127.0(18) . . ?
C7 C6 C9 122(2) . . ?
C7 C8 H8 120.1 166_656 . ?
C7 C8 H8 120.1 . . ?
C7 C8 C7 120(5) . 166_656 ?
C6 C7 C8 121(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
N2 C10 C10 91.2(8) . 42_645 ?
N2 C10 C10 110.1(5) . 139_545 ?
N2 C10 C11 61.4(9) . 100_655 ?
C10 C10 N2 65.6(7) 100_655 . ?
C10 C10 C10 52.5(9) 100_655 42_645 ?
C10 C10 C10 90.000(3) 100_655 139_545 ?
C10 C10 C10 37.5(9) 139_545 42_645 ?
C10 C10 C11 124.4(8) 100_655 100_655 ?
C11 C10 C10 112.7(9) 100_655 42_645 ?
C11 C10 C10 93.0(8) 100_655 139_545 ?
N2 C11 C11 106.2(7) . 28_556 ?
C10 C11 N2 58.1(9) 100_655 . ?
C10 C11 N2 58.1(9) 19_666 . ?
C10 C11 C10 110.7(17) 19_666 100_655 ?
C10 C11 C11 87.0(8) 19_666 28_556 ?
C10 C11 C11 87.0(8) 100_655 28_556 ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 -0.034 -0.019 37328 6311 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

