# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20230413wss_cu_dabco_pcbcooh_1
_database_code_depnum_ccdc_archive 'CCDC 2287884'
loop_
_audit_author_name
_audit_author_address
'shuangshuang wu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 B10 Cu N O4'
_chemical_formula_sum            'C7 H16 B10 Cu N O4'
_chemical_formula_weight         349.85
_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 0.0181 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'
B B 0.0090 0.0039 '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      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   11.1145(10)
_cell_length_b                   11.1145(10)
_cell_length_c                   9.6132(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1187.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      67.88
_cell_measurement_theta_min      4.60
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5349
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.417
_diffrn_reflns_theta_min         4.600
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                1089
_reflns_number_total             1206
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1206
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.093
_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)+(0.0573P)²+0.7458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(2)
 0.1(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
B1 \\sim B2 \\sim B3 \\sim B4 \\sim B5 \\sim C2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C3 \\sim C4 \\sim C5 \\sim C6 \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C3(0.125) H3A(0.125) H3B(0.125) C6(0.125) H6A(0.125) H6B(0.125)
 C5(0.25) H5A(0.25) H5B(0.25) C4(0.25) H4A(0.25) H4B(0.25) B1(0.5) H1(0.5)
 B5(0.5) H5(0.5) B3(0.5) H3(0.5) B2(0.5) H2(0.5) B4(0.5) H4(0.5)
5.a Riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), B1(H1), B5(H5), B3(H3),
 B2(H2), B4(H4)
;
_atom_sites_solution_hydrogens   difmap
_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
Cu1 Cu 0.500000 0.500000 0.64018(9) 0.0216(4) Uani 1 4 d S T P A .
O2 O 0.500000 0.6751(9) 0.6175(11) 0.050(3) Uani 1 2 d S T P . .
O1 O 0.500000 0.6751(9) 0.3871(9) 0.047(3) Uani 1 2 d S T P . .
N1 N 0.500000 0.500000 0.8675(5) 0.0273(12) Uani 1 4 d S TU P . .
C1 C 0.500000 0.7247(4) 0.499(2) 0.0325(11) Uani 1 2 d S T P B .
C2 C 0.500000 0.8615(4) 0.502(2) 0.0350(11) Uani 1 2 d S TU P . .
C3 C 0.384(4) 0.500000 0.936(4) 0.025(4) Uani 0.25 2 d S TU P A 1
H3A H 0.342750 0.572730 0.901689 0.030 Uiso 0.125 1 d R U P A 1
H3B H 0.342750 0.427270 0.901689 0.030 Uiso 0.125 1 d R U P A 1
C6 C 0.500000 0.374(4) 0.909(3) 0.023(4) Uani 0.25 2 d S TU P A 1
H6A H 0.427270 0.331720 0.875751 0.028 Uiso 0.125 1 d R U P A 1
H6B H 0.572730 0.331720 0.875751 0.028 Uiso 0.125 1 d R U P A 1
C5 C 0.428(2) 0.390(3) 0.917(3) 0.023(3) Uani 0.25 1 d . U P A 2
H5A H 0.482248 0.320304 0.922064 0.027 Uiso 0.25 1 d R U P A 2
H5B H 0.357748 0.370234 0.857034 0.027 Uiso 0.25 1 d R U P A 2
C4 C 0.395(3) 0.443(3) 0.925(4) 0.024(4) Uani 0.25 1 d . U P A 3
H4A H 0.375257 0.373038 0.865035 0.028 Uiso 0.25 1 d R U P A 3
H4B H 0.324367 0.499998 0.929755 0.028 Uiso 0.5 2 d R U P A 3
B1 B 0.544(2) 0.9355(15) 0.352(3) 0.049(4) Uani 0.5 1 d . U P B 4
H1 H 0.589105 0.890236 0.278723 0.058 Uiso 0.5 1 d R U P B 4
B5 B 0.4633(19) 0.933(2) 0.646(3) 0.047(4) Uani 0.5 1 d . U P B 1
H5 H 0.448874 0.886195 0.733452 0.056 Uiso 0.5 1 d R U P B 1
B3 B 0.3622(12) 0.9333(13) 0.5280(16) 0.038(3) Uani 0.5 1 d . U P B 1
H3 H 0.284987 0.887334 0.536611 0.045 Uiso 0.5 1 d R U P B 1
B2 B 0.389(2) 0.934(2) 0.428(2) 0.049(3) Uani 0.5 1 d . U P B 2
H2 H 0.322982 0.887568 0.381211 0.059 Uiso 0.5 1 d R U P B 2
B4 B 0.4001(15) 0.9298(16) 0.6112(19) 0.038(3) Uani 0.5 1 d . U P B 2
H4 H 0.327424 0.872279 0.657629 0.045 Uiso 0.5 1 d R U P B 2


_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 Cu1 2.6952(17) 3_566 ?
Cu1 O2 1.958(10) . ?
Cu1 O2 1.958(10) 2_665 ?
Cu1 O1 1.963(10) 4_656 ?
Cu1 O1 1.963(10) 3_566 ?
Cu1 N1 2.185(5) . ?
O2 C1 1.26(2) . ?
O1 C1 1.21(2) . ?
N1 C3 1.45(4) 6_655 ?
N1 C3 1.45(4) 5_565 ?
N1 C3 1.45(4) 2_665 ?
N1 C3 1.45(4) . ?
N1 C6 1.45(4) 2_665 ?
N1 C6 1.45(4) . ?
N1 C6 1.45(4) 6_655 ?
N1 C5 1.53(3) . ?
N1 C5 1.53(3) 5_565 ?
N1 C5 1.53(3) 2_665 ?
N1 C5 1.53(3) 6_655 ?
N1 C4 1.44(3) . ?
N1 C4 1.44(3) 2_665 ?
N1 C4 1.44(3) 6_655 ?
N1 C4 1.44(3) 5_565 ?
C1 C2 1.521(6) . ?
C2 B1 1.73(3) . ?
C2 B1 1.73(3) 6_655 ?
C2 B5 1.65(3) 6_655 ?
C2 B5 1.65(3) . ?
C2 B3 1.744(14) . ?
C2 B3 1.744(14) 6_655 ?
C2 B2 1.64(2) . ?
C2 B2 1.64(2) 6_655 ?
C2 B4 1.71(2) . ?
C2 B4 1.71(2) 6_655 ?
C3 C3 0.00(7) 5_565 ?
C3 H3A 0.9901 . ?
C3 H3B 0.9901 . ?
C3 C6 1.49(4) 3_567 ?
C3 C6 1.92(3) 6_655 ?
C3 C6 1.92(3) 2_665 ?
C6 C6 0.00(7) 6_655 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C5 1.71(6) 7_557 ?
C5 H5A 0.9901 . ?
C5 H5B 0.9900 . ?
C4 C4 1.64(7) 7_557 ?
C4 H4A 0.9900 . ?
C4 H4B 1.0089 . ?
B1 B1 1.43(3) 5_575 ?
B1 B1 0.98(5) 6_655 ?
B1 B1 1.73(4) 2_675 ?
B1 H1 1.0027 . ?
B5 B5 1.48(4) 5_575 ?
B5 B5 0.82(4) 6_655 ?
B5 B5 1.69(4) 2_675 ?
B5 H5 1.0026 . ?
B5 B3 1.60(3) . ?
B3 B3 1.48(3) 5_575 ?
B3 H3 1.0025 . ?
B2 B2 1.46(5) 5_575 ?
B2 H2 1.0023 . ?
B2 B4 1.77(3) . ?
B4 B4 1.56(4) 5_575 ?
B4 H4 1.1224 . ?

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 Cu1 83.6(3) . 3_566 ?
O2 Cu1 Cu1 83.6(3) 2_665 3_566 ?
O2 Cu1 O2 167.2(6) 2_665 . ?
O2 Cu1 O1 89.15(3) 2_665 3_566 ?
O2 Cu1 O1 89.15(3) 2_665 4_656 ?
O2 Cu1 O1 89.15(3) . 4_656 ?
O2 Cu1 O1 89.15(3) . 3_566 ?
O2 Cu1 N1 96.4(3) . . ?
O2 Cu1 N1 96.4(3) 2_665 . ?
O1 Cu1 Cu1 82.3(3) 3_566 3_566 ?
O1 Cu1 Cu1 82.3(3) 4_656 3_566 ?
O1 Cu1 O1 164.7(5) 4_656 3_566 ?
O1 Cu1 N1 97.7(3) 4_656 . ?
O1 Cu1 N1 97.7(3) 3_566 . ?
N1 Cu1 Cu1 180.0 . 3_566 ?
C1 O2 Cu1 122.2(9) . . ?
C1 O1 Cu1 124.8(8) . 3_566 ?
C3 N1 Cu1 117.3(15) 5_565 . ?
C3 N1 Cu1 117.3(15) 6_655 . ?
C3 N1 Cu1 117.3(15) 2_665 . ?
C3 N1 Cu1 117.3(15) . . ?
C3 N1 C3 125(3) 2_665 5_565 ?
C3 N1 C3 125(3) 6_655 5_565 ?
C3 N1 C3 125(3) 2_665 . ?
C3 N1 C3 0.0(15) . 5_565 ?
C3 N1 C3 0(3) 6_655 2_665 ?
C3 N1 C3 125(3) 6_655 . ?
C3 N1 C6 82.8(6) 6_655 . ?
C3 N1 C6 82.8(6) 6_655 2_665 ?
C3 N1 C6 82.8(6) . 6_655 ?
C3 N1 C6 82.8(6) 2_665 . ?
C3 N1 C6 82.8(6) 5_565 2_665 ?
C3 N1 C6 82.8(6) . . ?
C3 N1 C6 82.8(6) 5_565 6_655 ?
C3 N1 C6 82.8(6) 5_565 . ?
C3 N1 C6 82.8(6) . 2_665 ?
C3 N1 C6 82.8(6) 6_655 6_655 ?
C3 N1 C6 82.8(6) 2_665 6_655 ?
C3 N1 C6 82.8(6) 2_665 2_665 ?
C3 N1 C5 52.6(12) 2_665 2_665 ?
C3 N1 C5 52.6(12) 2_665 6_655 ?
C3 N1 C5 52.6(12) 5_565 5_565 ?
C3 N1 C5 109.0(14) . 2_665 ?
C3 N1 C5 52.6(12) 6_655 2_665 ?
C3 N1 C5 109.0(14) 5_565 2_665 ?
C3 N1 C5 52.6(12) 6_655 6_655 ?
C3 N1 C5 109.0(14) 6_655 5_565 ?
C3 N1 C5 109.0(14) . 6_655 ?
C3 N1 C5 109.0(14) 2_665 5_565 ?
C3 N1 C5 52.6(12) . 5_565 ?
C3 N1 C5 109.0(14) 5_565 6_655 ?
C6 N1 Cu1 106.0(13) 6_655 . ?
C6 N1 Cu1 106.0(13) . . ?
C6 N1 Cu1 106.0(13) 2_665 . ?
C6 N1 C6 0.0(9) . 6_655 ?
C6 N1 C6 148(3) 2_665 . ?
C6 N1 C6 148(3) 2_665 6_655 ?
C6 N1 C5 32.1(12) . 6_655 ?
C6 N1 C5 132.7(14) 6_655 5_565 ?
C6 N1 C5 32.1(12) 2_665 2_665 ?
C6 N1 C5 32.1(12) 6_655 6_655 ?
C6 N1 C5 132.7(14) . 2_665 ?
C6 N1 C5 132.7(14) 2_665 6_655 ?
C6 N1 C5 132.7(14) . 5_565 ?
C6 N1 C5 132.7(14) 6_655 2_665 ?
C6 N1 C5 32.1(12) 2_665 5_565 ?
C5 N1 Cu1 107.9(11) 5_565 . ?
C5 N1 Cu1 107.9(11) 2_665 . ?
C5 N1 Cu1 107.9(11) 6_655 . ?
C5 N1 Cu1 107.9(11) . . ?
C5 N1 C5 63(2) . 6_655 ?
C5 N1 C5 144(2) 6_655 5_565 ?
C5 N1 C5 105(2) . 5_565 ?
C5 N1 C5 63(2) 2_665 5_565 ?
C4 N1 Cu1 112.4(13) 2_665 . ?
C4 N1 Cu1 112.4(13) . . ?
C4 N1 Cu1 112.4(13) 6_655 . ?
C4 N1 Cu1 112.4(13) 5_565 . ?
C4 N1 C6 58.1(15) 5_565 2_665 ?
C4 N1 C6 58.1(15) 2_665 2_665 ?
C4 N1 C6 108.6(13) 6_655 2_665 ?
C4 N1 C6 108.6(13) . 2_665 ?
C4 N1 C5 88(2) 2_665 5_565 ?
C4 N1 C5 131.2(8) 6_655 5_565 ?
C4 N1 C5 79(2) . 5_565 ?
C4 N1 C5 131.2(8) 5_565 6_655 ?
C4 N1 C5 26.7(8) 5_565 5_565 ?
C4 N1 C5 88(2) . 6_655 ?
C4 N1 C5 79(2) 2_665 6_655 ?
C4 N1 C5 26.7(8) 6_655 6_655 ?
C4 N1 C4 135(3) 2_665 . ?
C4 N1 C4 52(3) 2_665 6_655 ?
C4 N1 C4 109(3) 6_655 . ?
O2 C1 C2 114.8(14) . . ?
O1 C1 O2 127.0(5) . . ?
O1 C1 C2 118.2(14) . . ?
C1 C2 B1 117.4(13) . . ?
C1 C2 B1 117.4(13) . 6_655 ?
C1 C2 B5 119.9(14) . 6_655 ?
C1 C2 B5 119.9(14) . . ?
C1 C2 B3 117.4(5) . 6_655 ?
C1 C2 B3 117.4(5) . . ?
C1 C2 B2 119.0(10) . . ?
C1 C2 B2 119.0(10) . 6_655 ?
C1 C2 B4 117.1(10) . 6_655 ?
C1 C2 B4 117.1(10) . . ?
B1 C2 B1 32.8(17) 6_655 . ?
B5 C2 B1 113.6(7) . 6_655 ?
B5 C2 B1 122.6(6) 6_655 6_655 ?
B5 C2 B5 28.6(16) . 6_655 ?
B5 C2 B3 56.0(10) 6_655 6_655 ?
B5 C2 B3 56.0(10) . . ?
B5 C2 B3 82.8(10) 6_655 . ?
B5 C2 B3 82.8(10) . 6_655 ?
B5 C2 B4 26.8(10) 6_655 6_655 ?
B5 C2 B4 55.2(12) . 6_655 ?
B3 C2 B3 122.7(10) 6_655 . ?
B2 C2 B4 63.9(9) 6_655 6_655 ?
B2 C2 B4 122.6(8) 6_655 . ?
B2 C2 B4 63.9(9) . . ?
B2 C2 B4 122.7(8) . 6_655 ?
B4 C2 B4 81.2(15) 6_655 . ?
N1 C3 H3A 105.2 . . ?
N1 C3 H3B 105.2 . . ?
N1 C3 C6 48.8(17) . 6_655 ?
N1 C3 C6 48.8(17) . 2_665 ?
N1 C3 C6 122(4) . 3_567 ?
C3 C3 N1 0(10) 5_565 . ?
C3 C3 H3A 0.0 5_565 . ?
C3 C3 H3B 0.0 5_565 . ?
C3 C3 C6 0(10) 5_565 3_567 ?
C3 C3 C6 0(10) 5_565 6_655 ?
C3 C3 C6 0(10) 5_565 2_665 ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3A 107.5 3_567 . ?
C6 C3 H3A 149.6 6_655 . ?
C6 C3 H3A 70.9 2_665 . ?
C6 C3 H3B 107.5 3_567 . ?
C6 C3 H3B 70.9 6_655 . ?
C6 C3 H3B 149.6 2_665 . ?
C6 C3 C6 94(3) 2_665 6_655 ?
C6 C3 C6 101(2) 3_567 2_665 ?
C6 C3 C6 101(2) 3_567 6_655 ?
N1 C6 C3 102(3) . 4_657 ?
N1 C6 H6A 111.8 . . ?
N1 C6 H6B 111.8 . . ?
C3 C6 H6A 111.0 4_657 . ?
C3 C6 H6B 111.0 4_657 . ?
C6 C6 N1 0(10) 6_655 . ?
C6 C6 C3 0(10) 6_655 4_657 ?
C6 C6 H6A 0.0 6_655 . ?
C6 C6 H6B 0.0 6_655 . ?
H6A C6 H6B 109.5 . . ?
N1 C5 H3A 97(3) . 5_565 ?
N1 C5 H6B 121(4) . 6_655 ?
N1 C5 C5 103.0(13) . 7_557 ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 114.4 . . ?
H3A C5 H6B 105.3 5_565 6_655 ?
C5 C5 H5A 106.8 7_557 . ?
C5 C5 H5B 114.2 7_557 . ?
H5A C5 H5B 109.5 . . ?
N1 C4 H3A 136(6) . 5_565 ?
N1 C4 H3B 81(2) . 5_565 ?
N1 C4 H6B 93(2) . 6_655 ?
N1 C4 C4 102.5(18) . 7_557 ?
N1 C4 H4A 107.7 . . ?
N1 C4 H4B 111.9 . . ?
H3A C4 H3B 82.5 5_565 5_565 ?
H3A C4 H6B 82.8 5_565 6_655 ?
H3B C4 H6B 151.4 5_565 6_655 ?
C4 C4 H4A 109.1 7_557 . ?
C4 C4 H4B 114.6 7_557 . ?
H4A C4 H4B 110.5 . . ?
C2 B1 B1 103.6(12) . 2_675 ?
C2 B1 H1 119.4 . . ?
B1 B1 C2 118.4(7) 5_575 . ?
B1 B1 C2 73.6(8) 6_655 . ?
B1 B1 H1 120.1 5_575 . ?
B1 B1 H1 120.1 6_655 . ?
B1 B1 H1 134.1 2_675 . ?
C2 B5 B5 107.7(10) . 2_675 ?
C2 B5 H5 119.4 . . ?
B5 B5 C2 75.7(8) 6_655 . ?
B5 B5 C2 118.9(9) 5_575 . ?
B5 B5 B5 28.8(16) 5_575 2_675 ?
B5 B5 B5 90.00(2) 6_655 5_575 ?
B5 B5 B5 61.2(16) 6_655 2_675 ?
B5 B5 H5 99.2 6_655 . ?
B5 B5 H5 121.4 5_575 . ?
B5 B5 H5 122.3 2_675 . ?
B5 B5 B3 134.7(10) 6_655 . ?
B5 B5 B3 90.0(10) 5_575 . ?
B3 B5 C2 65.0(11) . . ?
B3 B5 B5 109.8(17) . 2_675 ?
B3 B5 H5 118.9 . . ?
C2 B3 H3 122.1 . . ?
B5 B3 C2 59.0(11) . . ?
B5 B3 H3 123.0 . . ?
B3 B3 C2 117.2(5) 5_575 . ?
B3 B3 B5 90.0(10) 5_575 . ?
B3 B3 H3 120.6 5_575 . ?
C2 B2 H2 119.4 . . ?
C2 B2 B4 59.9(12) . . ?
B2 B2 C2 119.5(8) 5_575 . ?
B2 B2 H2 121.1 5_575 . ?
B2 B2 B4 91.6(12) 5_575 . ?
B4 B2 H2 118.6 . . ?
C2 B4 B2 56.2(11) . . ?
C2 B4 H4 117.4 . . ?
B2 B4 H4 111.2 . . ?
B4 B4 C2 116.4(6) 5_575 . ?
B4 B4 B2 88.4(12) 5_575 . ?
B4 B4 H4 124.7 5_575 . ?

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 O2 C1 O1 0.000(7) . . . . ?
Cu1 O2 C1 C2 180.000(5) . . . . ?
Cu1 O1 C1 O2 0.000(8) 3_566 . . . ?
Cu1 O1 C1 C2 180.000(5) 3_566 . . . ?
Cu1 N1 C3 C3 0(6) . . . 5_565 ?
Cu1 N1 C3 C6 -104.3(13) . . . 2_665 ?
Cu1 N1 C3 C6 104.3(13) . . . 6_655 ?
Cu1 N1 C3 C6 180.000(8) . . . 3_567 ?
Cu1 N1 C6 C3 180.000(10) . . . 4_657 ?
Cu1 N1 C6 C6 0(100) . . . 6_655 ?
Cu1 N1 C5 C5 -160(2) . . . 7_557 ?
Cu1 N1 C4 C4 153(2) . . . 7_557 ?
O2 C1 C2 B1 -161.5(10) . . . 6_655 ?
O2 C1 C2 B1 161.5(10) . . . . ?
O2 C1 C2 B5 16.6(10) . . . 6_655 ?
O2 C1 C2 B5 -16.6(10) . . . . ?
O2 C1 C2 B3 -81.2(13) . . . . ?
O2 C1 C2 B3 81.2(13) . . . 6_655 ?
O2 C1 C2 B2 120.6(14) . . . 6_655 ?
O2 C1 C2 B2 -120.6(14) . . . . ?
O2 C1 C2 B4 47.0(12) . . . 6_655 ?
O2 C1 C2 B4 -47.0(12) . . . . ?
O1 C1 C2 B1 18.5(10) . . . 6_655 ?
O1 C1 C2 B1 -18.5(10) . . . . ?
O1 C1 C2 B5 -163.4(10) . . . 6_655 ?
O1 C1 C2 B5 163.4(10) . . . . ?
O1 C1 C2 B3 -98.8(13) . . . 6_655 ?
O1 C1 C2 B3 98.8(13) . . . . ?
O1 C1 C2 B2 59.4(14) . . . . ?
O1 C1 C2 B2 -59.4(14) . . . 6_655 ?
O1 C1 C2 B4 -133.0(12) . . . 6_655 ?
O1 C1 C2 B4 133.0(12) . . . . ?
C1 C2 B1 B1 179.6(4) . . . 5_575 ?
C1 C2 B1 B1 146.4(12) . . . 2_675 ?
C1 C2 B1 B1 98.8(7) . . . 6_655 ?
C1 C2 B5 B5 98.4(8) . . . 6_655 ?
C1 C2 B5 B5 151.3(14) . . . 2_675 ?
C1 C2 B5 B5 -179.7(3) . . . 5_575 ?
C1 C2 B5 B3 -104.6(10) . . . . ?
C1 C2 B3 B5 109.2(17) . . . . ?
C1 C2 B3 B3 -178.9(11) . . . 5_575 ?
C1 C2 B2 B2 -179.0(10) . . . 5_575 ?
C1 C2 B2 B4 108.0(15) . . . . ?
C1 C2 B4 B2 -110.8(14) . . . . ?
C1 C2 B4 B4 -179.2(8) . . . 5_575 ?
C2 B5 B3 B3 -122.2(6) . . . 5_575 ?
C2 B2 B4 B4 123.6(5) . . . 5_575 ?
C3 N1 C3 C3 0(100) 2_665 . . 5_565 ?
C3 N1 C3 C3 0(100) 6_655 . . 5_565 ?
C3 N1 C3 C6 -75.7(13) 2_665 . . 6_655 ?
C3 N1 C3 C6 75.7(13) 6_655 . . 2_665 ?
C3 N1 C3 C6 0.000(12) 2_665 . . 3_567 ?
C3 N1 C3 C6 0(100) 5_565 . . 3_567 ?
C3 N1 C3 C6 0.000(12) 6_655 . . 3_567 ?
C3 N1 C3 C6 0(100) 5_565 . . 6_655 ?
C3 N1 C3 C6 -75.7(13) 6_655 . . 6_655 ?
C3 N1 C3 C6 0(100) 5_565 . . 2_665 ?
C3 N1 C3 C6 75.7(13) 2_665 . . 2_665 ?
C3 N1 C6 C3 -63.6(15) 5_565 . . 4_657 ?
C3 N1 C6 C3 63.6(15) 2_665 . . 4_657 ?
C3 N1 C6 C3 63.6(15) 6_655 . . 4_657 ?
C3 N1 C6 C3 -63.6(15) . . . 4_657 ?
C3 N1 C6 C6 0(14) 5_565 . . 6_655 ?
C3 N1 C6 C6 0(14) 6_655 . . 6_655 ?
C3 N1 C6 C6 0(14) . . . 6_655 ?
C3 N1 C6 C6 0(14) 2_665 . . 6_655 ?
C6 N1 C3 C3 0(6) . . . 5_565 ?
C6 N1 C3 C3 0(6) 6_655 . . 5_565 ?
C6 N1 C3 C3 0(6) 2_665 . . 5_565 ?
C6 N1 C3 C6 75.7(13) 6_655 . . 3_567 ?
C6 N1 C3 C6 0.000(5) . . . 6_655 ?
C6 N1 C3 C6 -151(3) 2_665 . . 6_655 ?
C6 N1 C3 C6 151(3) . . . 2_665 ?
C6 N1 C3 C6 151(3) 6_655 . . 2_665 ?
C6 N1 C3 C6 75.7(13) . . . 3_567 ?
C6 N1 C3 C6 -75.7(13) 2_665 . . 3_567 ?
C6 N1 C6 C3 0(100) 6_655 . . 4_657 ?
C6 N1 C6 C3 0.000(18) 2_665 . . 4_657 ?
C6 N1 C6 C6 0(100) 2_665 . . 6_655 ?
C5 N1 C5 C5 -45(4) 5_565 . . 7_557 ?
C5 N1 C5 C5 20(2) 2_665 . . 7_557 ?
C5 N1 C5 C5 99(2) 6_655 . . 7_557 ?
C4 N1 C4 C4 -105(2) 5_565 . . 7_557 ?
C4 N1 C4 C4 28(4) 6_655 . . 7_557 ?
C4 N1 C4 C4 -27(2) 2_665 . . 7_557 ?
B1 C2 B1 B1 80.8(6) 6_655 . . 5_575 ?
B1 C2 B1 B1 47.6(16) 6_655 . . 2_675 ?
B5 C2 B5 B5 52.9(19) 6_655 . . 2_675 ?
B5 C2 B5 B5 81.9(6) 6_655 . . 5_575 ?
B5 C2 B5 B3 157.0(7) 6_655 . . . ?
B5 C2 B3 B5 -10.9(7) 6_655 . . . ?
B5 C2 B3 B3 72.0(11) . . . 5_575 ?
B5 C2 B3 B3 61.1(11) 6_655 . . 5_575 ?
B5 B5 B3 C2 32.3(9) 6_655 . . . ?
B5 B5 B3 C2 122.2(6) 5_575 . . . ?
B5 B5 B3 C2 100.9(15) 2_675 . . . ?
B5 B5 B3 B3 -90.0(10) 6_655 . . 5_575 ?
B5 B5 B3 B3 -21.3(15) 2_675 . . 5_575 ?
B5 B5 B3 B3 0.001(8) 5_575 . . 5_575 ?
B3 C2 B5 B5 33.8(18) 6_655 . . 2_675 ?
B3 C2 B5 B5 62.8(8) 6_655 . . 5_575 ?
B3 C2 B5 B5 -157.0(7) . . . 6_655 ?
B3 C2 B5 B5 -104(2) . . . 2_675 ?
B3 C2 B5 B5 -19.1(7) 6_655 . . 6_655 ?
B3 C2 B5 B5 -75.1(9) . . . 5_575 ?
B3 C2 B5 B3 137.9(14) 6_655 . . . ?
B3 C2 B3 B5 -52.3(19) 6_655 . . . ?
B3 C2 B3 B3 19.7(18) 6_655 . . 5_575 ?
B2 C2 B2 B2 -49.7(15) 6_655 . . 5_575 ?
B2 C2 B2 B4 -122.7(11) 6_655 . . . ?
B2 C2 B4 B2 82(2) 6_655 . . . ?
B2 C2 B4 B4 -68.3(11) . . . 5_575 ?
B2 C2 B4 B4 13.7(17) 6_655 . . 5_575 ?
B2 B2 B4 C2 -123.6(5) 5_575 . . . ?
B2 B2 B4 B4 0.001(10) 5_575 . . 5_575 ?
B4 C2 B2 B2 14.1(18) 6_655 . . 5_575 ?
B4 C2 B2 B2 73.0(10) . . . 5_575 ?
B4 C2 B2 B4 -58.9(18) 6_655 . . . ?
B4 C2 B4 B2 133.1(10) 6_655 . . . ?
B4 C2 B4 B4 64.8(9) 6_655 . . 5_575 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.286 -0.716 -0.784 478.5 47.7 '1.12 C3H7NO'

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(2)
2 0.1(2)

####################################################################### 
# 
# 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_20230620_wss_c2h4_znu_10_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2287887'
loop_
_audit_author_name
_audit_author_address
'Lingyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 B10 Cu N O4, 3.667(C0.3 H0.6)'
_chemical_formula_sum            'C8.10 H18.20 B10 Cu N O4'
_chemical_formula_weight         365.28
_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'
B B 0.0013 0.0007 '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      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   11.1145(6)
_cell_length_b                   11.1145(6)
_cell_length_c                   9.5867(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1184.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1691 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.6789.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1039
_reflns_number_total             1175
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.126
_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)+(0.0526P)²+0.2544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.39(11)
 0.61(11)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8-C2
 1.33 with sigma of 0.02
 C14-C14_$1
 1.33 with sigma of 0.02
 C14-H14
 1.09 with sigma of 0.01
4. Restrained planarity
 C14_$1, H14, C14, H14_$3, H14_$2, H14_$1
 with sigma of 0.01
 H2A, C2, H8, C8
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
N004 \\sim C1 \\sim C3 \\sim C5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C006 \\sim B2 \\sim B3A \\sim B3B \\sim B4 \\sim B1: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C14) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(B1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(B4)=Sof(H4)=Sof(B3A)=Sof(H3AA)=1-FVAR(1)
 Sof(C5)=Sof(H5B)=Sof(H5A)=0.375*(1-FVAR(2))
 Sof(C3)=Sof(H3A)=Sof(H3B)=0.375*FVAR(2)
 Sof(B2)=Sof(H2)=Sof(B3B)=Sof(H3BA)=FVAR(1)
 Fixed Sof: C1(0.375) H1B(0.375) H1A(0.375) B1(0.5) H1(0.5) C14(0.075) C8(0.1)
 C2(0.1) H8(0.2) H2A(0.2) H14(0.15)
7.a Riding coordinates:
 C3(H3A,H3B), C5(H5B,H5A), C1(H1B,H1A), B1(H1), B2(H2), B3B(H3BA), B4(H4),
 B3A(H3AA), C2(H8,H2A), C2(H14)
;
_atom_sites_solution_hydrogens   difmap
_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
Cu01 Cu 0.500000 0.500000 0.36051(9) 0.0138(4) Uani 1 4 d S T P A .
O2 O 0.500000 0.6766(11) 0.3822(16) 0.038(4) Uani 1 2 d S T P . .
O1 O 0.500000 0.6739(11) 0.6132(14) 0.037(4) Uani 1 2 d S T P . .
N004 N 0.500000 0.500000 0.1336(6) 0.0179(15) Uani 1 4 d S TU P . .
C005 C 0.500000 0.7249(5) 0.500(3) 0.0183(12) Uani 1 2 d S T P A .
C006 C 0.500000 0.8615(5) 0.499(3) 0.0197(12) Uani 1 2 d S TU P . .
C3 C 0.500000 0.614(6) 0.089(7) 0.041(8) Uani 0.326(15) 2 d S TU P A 1
H3A H 0.427110 0.658311 0.119891 0.049 Uiso 0.163(7) 1 d R U P A 1
H3B H 0.572890 0.658311 0.119891 0.049 Uiso 0.163(7) 1 d R U P A 1
C5 C 0.618(4) 0.500000 0.072(5) 0.038(6) Uani 0.424(15) 2 d S TU P A 2
H5B H 0.657476 0.572890 0.110614 0.045 Uiso 0.212(7) 1 d R U P A 2
H5A H 0.657476 0.427110 0.110614 0.045 Uiso 0.212(7) 1 d R U P A 2
C1 C 0.5725(15) 0.6042(16) 0.0814(15) 0.024(4) Uani 0.375 1 d . U P A 3
H1B H 0.646555 0.610596 0.134390 0.029 Uiso 0.375 1 d R U P A 3
H1A H 0.528385 0.679066 0.090030 0.029 Uiso 0.375 1 d R U P A 3
B1 B 0.551(2) 0.9351(16) 0.361(3) 0.025(4) Uani 0.5 1 d . U P A 4
H1 H 0.596626 0.889761 0.287781 0.030 Uiso 0.5 1 d R U P A 4
B2 B 0.4731(18) 0.9338(18) 0.661(2) 0.020(4) Uani 0.44(2) 1 d . U P A 1
H2 H 0.458606 0.886747 0.748029 0.024 Uiso 0.44(2) 1 d R U P A 1
B3B B 0.3638(16) 0.9343(17) 0.523(3) 0.022(3) Uani 0.44(2) 1 d . U P A 1
H3BA H 0.286613 0.888373 0.531722 0.027 Uiso 0.44(2) 1 d R U P A 1
B4 B 0.3793(19) 0.9338(18) 0.430(2) 0.031(3) Uani 0.56(2) 1 d . U P A 2
H4 H 0.313242 0.887143 0.384144 0.037 Uiso 0.56(2) 1 d R U P A 2
B3A B 0.4039(18) 0.9313(14) 0.6145(19) 0.023(3) Uani 0.56(2) 1 d . U P A 2
H3AA H 0.331269 0.873779 0.660998 0.028 Uiso 0.56(2) 1 d R U P A 2
C14 C 0.000000 0.9402(13) 0.348(9) 0.26(12) Uani 0.15 2 d DS TU P . .
C8 C 0.170(3) 1.000000 -0.001(9) 1.1(3) Uani 0.2 2 d DS TU P . .
C2 C 0.2862(15) 1.000000 -0.036(9) 0.8(2) Uani 0.2 2 d DS TU P . .
H8 H 0.123932 0.914030 0.009612 1.204 Uiso 0.2 1 d R U P B -1
H2A H 0.327672 1.088550 -0.044738 1.204 Uiso 0.2 1 d R U P B -1
H14 H -0.090758 0.902940 0.348242 1.204 Uiso 0.15 1 d DR U P B -1


_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
Cu01 Cu01 2.6746(17) 3_566 ?
Cu01 O2 1.973(12) 2_665 ?
Cu01 O2 1.973(12) . ?
Cu01 O1 1.949(12) 3_566 ?
Cu01 O1 1.949(12) 4_656 ?
Cu01 N004 2.175(6) . ?
O2 C005 1.25(3) . ?
O1 C005 1.23(3) . ?
N004 C3 1.34(6) . ?
N004 C3 1.34(6) 2_665 ?
N004 C5 1.44(4) . ?
N004 C5 1.44(4) 2_665 ?
N004 C1 1.497(14) . ?
N004 C1 1.497(14) 6_655 ?
N004 C1 1.497(14) 5_565 ?
N004 C1 1.497(14) 2_665 ?
C005 C006 1.519(8) . ?
C006 B1 1.65(3) . ?
C006 B1 1.65(3) 6_655 ?
C006 B2 1.77(3) 6_655 ?
C006 B2 1.77(3) . ?
C006 B3B 1.732(19) . ?
C006 B3B 1.732(19) 6_655 ?
C006 B4 1.70(2) 6_655 ?
C006 B4 1.70(2) . ?
C006 B3A 1.72(2) 6_655 ?
C006 B3A 1.72(2) . ?
C3 H3A 0.9921 . ?
C3 H3B 0.9921 . ?
C5 H5B 0.9919 . ?
C5 H5A 0.9919 . ?
C1 C1 1.61(3) 6_655 ?
C1 C1 1.64(3) 7 ?
C1 H1B 0.9699 . ?
C1 H1A 0.9699 . ?
B1 B1 1.44(4) 5_575 ?
B1 B1 1.84(4) 2_675 ?
B1 B1 1.14(5) 6_655 ?
B1 H1 1.0014 . ?
B2 B2 1.47(4) 5_575 ?
B2 B2 1.59(4) 2_675 ?
B2 B2 0.60(4) 6_655 ?
B2 H2 1.0006 . ?
B2 B3B 1.79(3) . ?
B3B B3B 1.46(4) 5_575 ?
B3B H3BA 1.0017 . ?
B4 B4 1.47(4) 5_575 ?
B4 H4 1.0023 . ?
B4 B3A 1.79(3) . ?
B3A B3A 1.53(3) 5_575 ?
B3A B3A 2.14(4) 6_655 ?
B3A H3AA 1.1223 . ?
C14 C14 1.33(3) 2_575 ?
C14 H14 1.0904 . ?
C14 H14 1.090(15) 6 ?
C8 C2 1.33(3) . ?
C8 H8 1.0898 . ?
C2 H2A 1.0901 . ?

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 Cu01 Cu01 84.0(4) 2_665 3_566 ?
O2 Cu01 Cu01 84.0(4) . 3_566 ?
O2 Cu01 O2 167.9(9) 2_665 . ?
O2 Cu01 N004 96.0(4) . . ?
O2 Cu01 N004 96.0(4) 2_665 . ?
O1 Cu01 Cu01 82.6(4) 4_656 3_566 ?
O1 Cu01 Cu01 82.6(4) 3_566 3_566 ?
O1 Cu01 O2 89.22(3) 4_656 2_665 ?
O1 Cu01 O2 89.22(3) 3_566 2_665 ?
O1 Cu01 O2 89.22(3) 4_656 . ?
O1 Cu01 O2 89.22(3) 3_566 . ?
O1 Cu01 O1 165.1(8) 3_566 4_656 ?
O1 Cu01 N004 97.4(4) 3_566 . ?
O1 Cu01 N004 97.4(4) 4_656 . ?
N004 Cu01 Cu01 180.0 . 3_566 ?
C005 O2 Cu01 121.5(11) . . ?
C005 O1 Cu01 124.9(12) . 3_566 ?
C3 N004 Cu01 109(3) 2_665 . ?
C3 N004 Cu01 109(3) . . ?
C3 N004 C3 143(6) . 2_665 ?
C3 N004 C5 82.5(8) . 2_665 ?
C3 N004 C5 82.5(8) 2_665 2_665 ?
C3 N004 C1 129(2) 2_665 6_655 ?
C3 N004 C1 32.9(9) . 6_655 ?
C3 N004 C1 129(2) . 5_565 ?
C3 N004 C1 129(2) . 2_665 ?
C3 N004 C1 32.9(9) 2_665 2_665 ?
C3 N004 C1 32.9(9) 2_665 5_565 ?
C5 N004 Cu01 114(2) 2_665 . ?
C5 N004 Cu01 114(2) . . ?
C5 N004 C1 110.8(13) . 6_655 ?
C5 N004 C1 51.1(8) 2_665 6_655 ?
C1 N004 Cu01 109.5(6) . . ?
C1 N004 Cu01 109.5(6) 6_655 . ?
C1 N004 Cu01 109.5(6) 2_665 . ?
C1 N004 Cu01 109.5(6) 5_565 . ?
C1 N004 C1 101.3(15) 2_665 6_655 ?
C1 N004 C1 65.2(15) . 6_655 ?
C1 N004 C1 140.9(11) 5_565 6_655 ?
O2 C005 C006 115(2) . . ?
O1 C005 O2 127.0(6) . . ?
O1 C005 C006 118(2) . . ?
C005 C006 B1 119.9(19) . 6_655 ?
C005 C006 B1 119.9(19) . . ?
C005 C006 B2 117(2) . 6_655 ?
C005 C006 B2 117(2) . . ?
C005 C006 B3B 117.8(7) . 6_655 ?
C005 C006 B3B 117.8(7) . . ?
C005 C006 B4 118.4(10) . . ?
C005 C006 B4 118.4(10) . 6_655 ?
C005 C006 B3A 116.5(15) . . ?
C005 C006 B3A 116.5(15) . 6_655 ?
B1 C006 B1 40.4(19) 6_655 . ?
B1 C006 B3A 94.4(11) . 6_655 ?
B1 C006 B3A 120.3(9) 6_655 6_655 ?
B2 C006 B2 19.4(13) . 6_655 ?
B3B C006 B2 79.5(11) 6_655 . ?
B3B C006 B2 61.5(12) 6_655 6_655 ?
B3B C006 B2 79.5(11) . 6_655 ?
B3B C006 B2 61.5(12) . . ?
B3B C006 B3B 121.8(13) . 6_655 ?
B4 C006 B4 104.7(17) 6_655 . ?
B4 C006 B3A 121.7(8) . 6_655 ?
B4 C006 B3A 63.0(10) . . ?
B4 C006 B3A 121.7(8) 6_655 . ?
B4 C006 B3A 63.0(10) 6_655 6_655 ?
B3A C006 B3A 76.5(15) . 6_655 ?
N004 C3 H3A 111.9 . . ?
N004 C3 H3B 111.9 . . ?
H3A C3 H3B 109.5 . . ?
N004 C5 H5B 104.7 . . ?
N004 C5 H5A 104.7 . . ?
H5B C5 H5A 109.5 . . ?
N004 C1 H3A 119(4) . 6_655 ?
N004 C1 H5A 98.0(18) . 5_565 ?
N004 C1 C1 105.6(8) . 7 ?
N004 C1 C1 57.4(8) . 6_655 ?
N004 C1 H1B 109.8 . . ?
N004 C1 H1A 111.3 . . ?
H3A C1 H5A 97.9 6_655 5_565 ?
C1 C1 H1B 148.0 6_655 . ?
C1 C1 H1B 109.4 7 . ?
C1 C1 H1A 59.6 6_655 . ?
C1 C1 H1A 112.0 7 . ?
H1B C1 H1A 108.7 . . ?
C006 B1 B1 100.0(13) . 2_675 ?
C006 B1 H1 119.1 . . ?
B1 B1 C006 119.7(8) 5_575 . ?
B1 B1 C006 69.8(9) 6_655 . ?
B1 B1 H1 120.1 6_655 . ?
B1 B1 H1 134.9 2_675 . ?
B1 B1 H1 120.2 5_575 . ?
C006 B2 H2 121.6 . . ?
C006 B2 B3B 58.1(10) . . ?
B2 B2 C006 110.9(9) 2_675 . ?
B2 B2 C006 80.3(7) 6_655 . ?
B2 B2 C006 116.9(8) 5_575 . ?
B2 B2 B2 90.004(12) 6_655 5_575 ?
B2 B2 B2 67.9(15) 6_655 2_675 ?
B2 B2 B2 22.1(14) 5_575 2_675 ?
B2 B2 H2 99.3 6_655 . ?
B2 B2 H2 123.0 2_675 . ?
B2 B2 H2 121.5 5_575 . ?
B2 B2 B3B 104.6(14) 2_675 . ?
B2 B2 B3B 89.8(9) 5_575 . ?
B2 B2 B3B 132.7(9) 6_655 . ?
B3B B2 H2 120.6 . . ?
C006 B3B B2 60.4(12) . . ?
C006 B3B H3BA 121.4 . . ?
B2 B3B H3BA 121.2 . . ?
B3B B3B C006 117.8(7) 5_575 . ?
B3B B3B B2 90.2(9) 5_575 . ?
B3B B3B H3BA 120.6 5_575 . ?
C006 B4 H4 120.4 . . ?
C006 B4 B3A 59.3(13) . . ?
B4 B4 C006 118.3(7) 5_575 . ?
B4 B4 H4 121.1 5_575 . ?
B4 B4 B3A 90.9(10) 5_575 . ?
B3A B4 H4 122.8 . . ?
C006 B3A B4 57.7(11) . . ?
C006 B3A B3A 51.7(8) . 6_655 ?
C006 B3A H3AA 116.4 . . ?
B4 B3A B3A 98.8(11) . 6_655 ?
B4 B3A H3AA 106.9 . . ?
B3A B3A C006 116.7(7) 5_575 . ?
B3A B3A B4 89.1(10) 5_575 . ?
B3A B3A B3A 90.001(10) 5_575 6_655 ?
B3A B3A H3AA 136.0 6_655 . ?
B3A B3A H3AA 124.7 5_575 . ?
C14 C14 H14 112.3 2_575 . ?
C14 C14 H14 112.3(9) 2_575 6 ?
H14 C14 H14 135.4 . 6 ?
C2 C8 H8 118.7 . . ?
C8 C2 H2A 115.4 . . ?

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
Cu01 O2 C005 O1 0.000(10) . . . . ?
Cu01 O2 C005 C006 180.000(6) . . . . ?
Cu01 O1 C005 O2 0.000(11) 3_566 . . . ?
Cu01 O1 C005 C006 180.000(6) 3_566 . . . ?
Cu01 N004 C1 C1 161.9(13) . . . 7 ?
Cu01 N004 C1 C1 -103.1(6) . . . 6_655 ?
O2 C005 C006 B1 23.5(13) . . . 6_655 ?
O2 C005 C006 B1 -23.5(13) . . . . ?
O2 C005 C006 B2 169.1(8) . . . . ?
O2 C005 C006 B2 -169.1(8) . . . 6_655 ?
O2 C005 C006 B3B -99.0(19) . . . 6_655 ?
O2 C005 C006 B3B 99.0(19) . . . . ?
O2 C005 C006 B4 -64.2(18) . . . 6_655 ?
O2 C005 C006 B4 64.2(18) . . . . ?
O2 C005 C006 B3A 136.2(13) . . . . ?
O2 C005 C006 B3A -136.2(13) . . . 6_655 ?
O1 C005 C006 B1 156.5(13) . . . . ?
O1 C005 C006 B1 -156.5(13) . . . 6_655 ?
O1 C005 C006 B2 10.9(8) . . . 6_655 ?
O1 C005 C006 B2 -10.9(8) . . . . ?
O1 C005 C006 B3B -81.0(19) . . . . ?
O1 C005 C006 B3B 81.0(19) . . . 6_655 ?
O1 C005 C006 B4 -115.8(18) . . . . ?
O1 C005 C006 B4 115.8(18) . . . 6_655 ?
O1 C005 C006 B3A 43.8(13) . . . 6_655 ?
O1 C005 C006 B3A -43.8(13) . . . . ?
C005 C006 B1 B1 102.3(13) . . . 6_655 ?
C005 C006 B1 B1 -179.9(7) . . . 5_575 ?
C005 C006 B1 B1 144.8(12) . . . 2_675 ?
C005 C006 B2 B2 179.9(3) . . . 5_575 ?
C005 C006 B2 B2 156.6(14) . . . 2_675 ?
C005 C006 B2 B2 94.9(6) . . . 6_655 ?
C005 C006 B2 B3B -108.7(10) . . . . ?
C005 C006 B3B B2 107(2) . . . . ?
C005 C006 B3B B3B 179.6(17) . . . 5_575 ?
C005 C006 B4 B4 179.7(16) . . . 5_575 ?
C005 C006 B4 B3A 107(2) . . . . ?
C005 C006 B3A B4 -110.0(17) . . . . ?
C005 C006 B3A B3A 179.8(12) . . . 5_575 ?
C005 C006 B3A B3A 113.1(19) . . . 6_655 ?
C006 B2 B3B B3B -122.4(7) . . . 5_575 ?
C006 B4 B3A B3A 122.8(5) . . . 5_575 ?
C006 B4 B3A B3A 32.9(5) . . . 6_655 ?
C1 N004 C1 C1 -95.0(17) 6_655 . . 7 ?
C1 N004 C1 C1 76.9(6) 2_665 . . 6_655 ?
C1 N004 C1 C1 -18.1(13) 2_665 . . 7 ?
C1 N004 C1 C1 46(2) 5_565 . . 7 ?
C1 N004 C1 C1 141.2(10) 5_565 . . 6_655 ?
B1 C006 B1 B1 42.6(15) 6_655 . . 2_675 ?
B1 C006 B1 B1 77.9(8) 6_655 . . 5_575 ?
B2 C006 B2 B2 61.7(18) 6_655 . . 2_675 ?
B2 C006 B2 B2 85.0(4) 6_655 . . 5_575 ?
B2 C006 B2 B3B 156.3(9) 6_655 . . . ?
B2 C006 B3B B2 -7.8(6) 6_655 . . . ?
B2 C006 B3B B3B 72.8(11) . . . 5_575 ?
B2 C006 B3B B3B 65.0(11) 6_655 . . 5_575 ?
B2 B2 B3B C006 105.8(14) 2_675 . . . ?
B2 B2 B3B C006 122.4(7) 5_575 . . . ?
B2 B2 B3B C006 32.5(11) 6_655 . . . ?
B2 B2 B3B B3B -16.6(12) 2_675 . . 5_575 ?
B2 B2 B3B B3B -89.8(8) 6_655 . . 5_575 ?
B2 B2 B3B B3B 0.000(8) 5_575 . . 5_575 ?
B3B C006 B2 B2 -156.3(9) . . . 6_655 ?
B3B C006 B2 B2 64.0(9) 6_655 . . 5_575 ?
B3B C006 B2 B2 40.7(18) 6_655 . . 2_675 ?
B3B C006 B2 B2 -21.0(9) 6_655 . . 6_655 ?
B3B C006 B2 B2 -95(2) . . . 2_675 ?
B3B C006 B2 B2 -71.3(9) . . . 5_575 ?
B3B C006 B2 B3B 135.3(17) 6_655 . . . ?
B3B C006 B3B B2 -54(2) 6_655 . . . ?
B3B C006 B3B B3B 18(3) 6_655 . . 5_575 ?
B4 C006 B4 B4 -45.8(17) 6_655 . . 5_575 ?
B4 C006 B4 B3A -118.4(13) 6_655 . . . ?
B4 C006 B3A B4 91(2) 6_655 . . . ?
B4 C006 B3A B3A 20.9(18) 6_655 . . 5_575 ?
B4 C006 B3A B3A -136.8(10) . . . 6_655 ?
B4 C006 B3A B3A -70.2(9) . . . 5_575 ?
B4 C006 B3A B3A -45.8(13) 6_655 . . 6_655 ?
B4 B4 B3A C006 -122.8(5) 5_575 . . . ?
B4 B4 B3A B3A -89.86(15) 5_575 . . 6_655 ?
B4 B4 B3A B3A 0.000(10) 5_575 . . 5_575 ?
B3A C006 B4 B4 21.2(19) 6_655 . . 5_575 ?
B3A C006 B4 B4 72.6(10) . . . 5_575 ?
B3A C006 B4 B3A -51.5(18) 6_655 . . . ?
B3A C006 B3A B4 136.8(10) 6_655 . . . ?
B3A C006 B3A B3A 66.6(10) 6_655 . . 5_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.39(11)
2 0.61(11)

####################################################################### 
# 
# 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_20230602wss_cu_dabco_pcbcooh2_
_database_code_depnum_ccdc_archive 'CCDC 2287888'
loop_
_audit_author_name
_audit_author_address
'Lingyao Wang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 B10 Cu N O4, 0.5(C2 H2)'
_chemical_formula_sum            'C8 H17 B10 Cu N O4'
_chemical_formula_weight         362.86
_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'
B B 0.0013 0.0007 '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      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   11.0892(15)
_cell_length_b                   11.0892(15)
_cell_length_c                   9.5810(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1178.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6562
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1143
_reflns_number_total             1500
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.056
_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)+(0.0884P)²+8.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2396
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.43(12)
 0.57(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4-C4_$8
 1.2 with sigma of 0.01
 C2-C2_$7
 1.2 with sigma of 0.01
 C6-C6_$7
 1.2 with sigma of 0.01
 C1_$4-C1_$2 \\sim C5_$4-C3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C006 \\sim B1 \\sim B2 \\sim B3B \\sim B4 \\sim B3A \\sim C005 \\sim O1: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim N004 \\sim C5 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C3(0.1875) H3A(0.1875) H3B(0.1875) C5(0.1875) H5A(0.1875)
 H5B(0.1875) C1(0.375) H1A(0.375) H1B(0.375) B1(0.5) H1(0.5) B2(0.5) H2(0.5)
 B3B(0.5) H3BA(0.5) B4(0.5) H4(0.5) B3A(0.5) H3AA(0.5) C2(0.0625) H2A(0.0625)
 C6(0.0625) H6(0.0625) C4(0.125) H4A(0.125)
6.a Riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), B1(H1), B2(H2), B3B(H3BA), B4(H4),
 B3A(H3AA), C2(H2A), C4(H4A)
6.b :
 C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu01 Cu 0.500000 0.500000 0.36054(12) 0.0222(3) Uani 1 4 d S T P A .
O2 O 0.500000 0.6751(7) 0.3823(7) 0.047(3) Uani 1 2 d S T P . .
O1 O 0.500000 0.6725(8) 0.6140(7) 0.039(2) Uani 1 2 d S TU P . .
N004 N 0.500000 0.500000 0.1361(8) 0.0233(18) Uani 1 4 d S TU P . .
C005 C 0.500000 0.7243(7) 0.497(2) 0.0254(16) Uani 1 2 d S TU P B .
C006 C 0.500000 0.8611(7) 0.503(2) 0.0284(15) Uani 1 2 d S TU P . .
C3 C 0.500000 0.615(2) 0.0693(17) 0.030(4) Uani 0.375 2 d DS TU P A 1
H3A H 0.427110 0.659532 0.100194 0.036 Uiso 0.1875 1 d R U P A 1
H3B H 0.572890 0.659532 0.100194 0.036 Uiso 0.1875 1 d R U P A 1
C5 C 0.636(3) 0.500000 0.1096(18) 0.036(4) Uani 0.375 2 d S TU P A 1
H5A H 0.675352 0.572890 0.147839 0.043 Uiso 0.1875 1 d R U P A 1
H5B H 0.675352 0.427110 0.147839 0.043 Uiso 0.1875 1 d R U P A 1
C1 C 0.5681(15) 0.6024(14) 0.0854(9) 0.024(3) Uani 0.375 1 d . U P A 3
H1A H 0.640249 0.618543 0.143523 0.028 Uiso 0.375 1 d R U P A 3
H1B H 0.515859 0.674823 0.085353 0.028 Uiso 0.375 1 d R U P A 3
B1 B 0.5603(19) 0.9339(11) 0.3627(19) 0.032(3) Uani 0.5 1 d . U P B 4
H1 H 0.605542 0.888669 0.289162 0.038 Uiso 0.5 1 d R U P B 4
B2 B 0.4682(14) 0.9354(15) 0.6549(16) 0.032(3) Uani 0.5 1 d . U P B 1
H2 H 0.453823 0.888304 0.742288 0.038 Uiso 0.5 1 d R U P B 1
B3B B 0.3661(16) 0.9367(15) 0.5233(16) 0.034(2) Uani 0.5 1 d . U P B 1
H3BA H 0.288876 0.890711 0.531854 0.041 Uiso 0.5 1 d R U P B 1
B4 B 0.3783(18) 0.9352(17) 0.4244(19) 0.033(3) Uani 0.5 1 d . U P B 2
H4 H 0.312319 0.888611 0.378078 0.039 Uiso 0.5 1 d R U P B 2
B3A B 0.4035(17) 0.9265(17) 0.6063(18) 0.031(2) Uani 0.5 1 d . U P B 2
H3AA H 0.330805 0.868990 0.652744 0.037 Uiso 0.5 1 d R U P B 2
C2 C 0.0540(5) 1.000000 0.341(10) 0.052(10) Uani 0.125 2 d DS TU P C 1
H2A H 0.139649 1.000000 0.340603 0.062 Uiso 0.125 2 d R U P C 1
C6 C 0.000000 0.9460(5) 0.297(8) 0.034(9) Uani 0.125 2 d DS TU P D 2
H6 H 0.000000 0.860316 0.296768 0.041 Uiso 0.125 2 calc R U P D 2
C4 C 0.332(6) 0.9458(5) -0.004(12) 0.051(12) Uani 0.125 1 d D U P . .
H4A H 0.331707 0.860157 -0.003859 0.061 Uiso 0.125 1 d R U 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
Cu01 Cu01 2.672(2) 3_566 ?
Cu01 O2 1.953(8) 2_665 ?
Cu01 O2 1.953(8) . ?
Cu01 O1 1.928(8) 3_566 ?
Cu01 O1 1.928(8) 4_656 ?
Cu01 N004 2.150(8) . ?
O2 C005 1.225(19) . ?
O1 C005 1.262(18) . ?
N004 C3 1.43(2) 6_655 ?
N004 C3 1.43(2) . ?
N004 C3 1.43(2) 2_665 ?
N004 C3 1.43(2) 5_565 ?
N004 C5 1.53(3) 2_665 ?
N004 C5 1.53(3) . ?
N004 C1 1.448(15) . ?
N004 C1 1.448(15) 5_565 ?
N004 C1 1.448(15) 2_665 ?
N004 C1 1.448(15) 6_655 ?
C005 C006 1.518(11) . ?
C006 B1 1.71(2) . ?
C006 B1 1.71(2) 6_655 ?
C006 B2 1.71(2) . ?
C006 B2 1.71(2) 6_655 ?
C006 B3B 1.716(18) 6_655 ?
C006 B3B 1.716(18) . ?
C006 B4 1.75(2) . ?
C006 B4 1.75(2) 6_655 ?
C006 B3A 1.63(2) . ?
C006 B3A 1.63(2) 6_655 ?
C3 C3 0.00(6) 6_655 ?
C3 H3A 0.9901 . ?
C3 H3B 0.9901 . ?
C3 C5 2.01(3) 2_665 ?
C3 C5 1.73(2) 4_655 ?
C3 H1B 0.70(3) 6_655 ?
C5 H5A 0.9901 . ?
C5 H5B 0.9901 . ?
C1 C1 1.723(19) 7 ?
C1 H1A 0.9905 . ?
C1 H1B 0.9901 . ?
C1 H1B 1.23(2) 6_655 ?
B1 B1 1.34(4) 6_655 ?
B1 B1 1.47(3) 5_575 ?
B1 H1 0.9999 . ?
B2 B2 1.43(3) 5_575 ?
B2 H2 0.9996 . ?
B2 B3B 1.69(2) . ?
B3B B3B 1.40(3) 5_575 ?
B3B H3BA 1.0002 . ?
B4 B4 1.44(4) 5_575 ?
B4 H4 0.9998 . ?
B4 B3A 1.77(2) . ?
B3A B3A 1.63(4) 5_575 ?
B3A H3AA 1.1198 . ?
C2 C2 1.197(10) 2_575 ?
C2 H2A 0.9500 . ?
C6 C6 1.198(10) 2_575 ?
C6 H6 0.9500 . ?
C4 C4 1.201(10) 5_575 ?
C4 H4A 0.9500 . ?

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 Cu01 Cu01 83.9(2) 2_665 3_566 ?
O2 Cu01 Cu01 83.9(2) . 3_566 ?
O2 Cu01 O2 167.7(4) 2_665 . ?
O2 Cu01 N004 96.1(2) . . ?
O2 Cu01 N004 96.1(2) 2_665 . ?
O1 Cu01 Cu01 82.7(2) 4_656 3_566 ?
O1 Cu01 Cu01 82.7(2) 3_566 3_566 ?
O1 Cu01 O2 89.23(3) 4_656 2_665 ?
O1 Cu01 O2 89.23(3) 3_566 2_665 ?
O1 Cu01 O2 89.23(3) 4_656 . ?
O1 Cu01 O2 89.23(3) 3_566 . ?
O1 Cu01 O1 165.5(4) 3_566 4_656 ?
O1 Cu01 N004 97.3(2) 4_656 . ?
O1 Cu01 N004 97.3(2) 3_566 . ?
N004 Cu01 Cu01 180.0 . 3_566 ?
C005 O2 Cu01 122.6(7) . . ?
C005 O1 Cu01 124.3(7) . 3_566 ?
C3 N004 Cu01 116.6(8) 2_665 . ?
C3 N004 Cu01 116.6(8) 6_655 . ?
C3 N004 Cu01 116.6(8) . . ?
C3 N004 Cu01 116.6(8) 5_565 . ?
C3 N004 C3 126.9(16) 2_665 . ?
C3 N004 C3 126.9(16) 5_565 6_655 ?
C3 N004 C3 0.0(15) 5_565 2_665 ?
C3 N004 C3 126.9(16) 2_665 6_655 ?
C3 N004 C3 126.9(16) 5_565 . ?
C3 N004 C3 0.0(15) 6_655 . ?
C3 N004 C5 85.7(4) 5_565 . ?
C3 N004 C5 85.7(4) 2_665 2_665 ?
C3 N004 C5 85.7(4) . 2_665 ?
C3 N004 C5 85.7(4) 6_655 . ?
C3 N004 C5 85.7(4) 6_655 2_665 ?
C3 N004 C5 85.7(4) . . ?
C3 N004 C5 85.7(4) 5_565 2_665 ?
C3 N004 C5 85.7(4) 2_665 . ?
C3 N004 C1 123.5(9) . 5_565 ?
C3 N004 C1 123.5(9) 6_655 5_565 ?
C3 N004 C1 123.5(9) 6_655 2_665 ?
C3 N004 C1 123.5(9) 2_665 6_655 ?
C3 N004 C1 31.6(6) 2_665 2_665 ?
C3 N004 C1 31.6(6) 6_655 6_655 ?
C3 N004 C1 31.6(6) 2_665 5_565 ?
C3 N004 C1 31.6(6) 5_565 5_565 ?
C3 N004 C1 123.5(9) 5_565 6_655 ?
C3 N004 C1 31.6(6) 5_565 2_665 ?
C3 N004 C1 31.6(6) . 6_655 ?
C3 N004 C1 123.5(9) . 2_665 ?
C5 N004 Cu01 99.6(7) 2_665 . ?
C5 N004 Cu01 99.6(7) . . ?
C5 N004 C5 160.9(15) . 2_665 ?
C1 N004 Cu01 109.6(5) 2_665 . ?
C1 N004 Cu01 109.6(5) 6_655 . ?
C1 N004 Cu01 109.6(5) 5_565 . ?
C1 N004 Cu01 109.6(5) . . ?
C1 N004 C1 140.8(10) 5_565 6_655 ?
C1 N004 C1 140.8(10) . 2_665 ?
C1 N004 C1 62.9(13) 5_565 2_665 ?
C1 N004 C1 62.9(13) . 6_655 ?
C1 N004 C1 103.3(12) 6_655 2_665 ?
O2 C005 O1 126.5(8) . . ?
O2 C005 C006 118.8(15) . . ?
O1 C005 C006 114.7(15) . . ?
C005 C006 B1 116.2(13) . 6_655 ?
C005 C006 B1 116.2(13) . . ?
C005 C006 B2 121.1(15) . 6_655 ?
C005 C006 B2 121.1(15) . . ?
C005 C006 B3B 119.5(6) . 6_655 ?
C005 C006 B3B 119.5(6) . . ?
C005 C006 B4 116.8(10) . . ?
C005 C006 B4 116.9(10) . 6_655 ?
C005 C006 B3A 118.0(12) . 6_655 ?
C005 C006 B3A 118.0(12) . . ?
B1 C006 B1 46.2(15) 6_655 . ?
B2 C006 B2 23.8(11) 6_655 . ?
B2 C006 B3B 59.4(8) 6_655 6_655 ?
B2 C006 B3B 59.4(8) . . ?
B2 C006 B3B 81.2(10) . 6_655 ?
B2 C006 B3B 81.2(10) 6_655 . ?
B2 C006 B4 88.9(9) 6_655 6_655 ?
B2 C006 B4 107.4(10) . 6_655 ?
B3B C006 B3B 119.8(12) . 6_655 ?
B3B C006 B4 119.0(10) . 6_655 ?
B3B C006 B4 32.0(8) 6_655 6_655 ?
B3A C006 B4 124.0(10) 6_655 . ?
B3A C006 B4 63.0(9) . . ?
B3A C006 B3A 82.3(15) 6_655 . ?
N004 C3 H3A 108.0 . . ?
N004 C3 H3B 108.0 . . ?
N004 C3 C5 49.1(9) . 2_665 ?
N004 C3 C5 124.1(19) . 4_655 ?
N004 C3 H1B 138(2) . 6_655 ?
C3 C3 N004 0(10) 6_655 . ?
C3 C3 H3A 0.0 6_655 . ?
C3 C3 H3B 0.0 6_655 . ?
C3 C3 C5 0(10) 6_655 4_655 ?
C3 C3 C5 0(10) 6_655 2_665 ?
C3 C3 H1B 0(10) 6_655 6_655 ?
H3A C3 H3B 109.4 . . ?
H3A C3 H1B 42.5 . 6_655 ?
H3B C3 H1B 71.0 . 6_655 ?
C5 C3 H3A 69.3 2_665 . ?
C5 C3 H3A 103.4 4_655 . ?
C5 C3 H3B 150.2 2_665 . ?
C5 C3 H3B 103.4 4_655 . ?
C5 C3 C5 105.8(10) 4_655 2_665 ?
C5 C3 H1B 111.7(15) 2_665 6_655 ?
C5 C3 H1B 95(2) 4_655 6_655 ?
N004 C5 C3 92.1(17) . 3_565 ?
N004 C5 H5A 112.1 . . ?
N004 C5 H5B 112.1 . . ?
C3 C5 H5A 115.1 3_565 . ?
C3 C5 H5B 115.1 3_565 . ?
H5A C5 H5B 109.4 . . ?
N004 C1 H3A 137.1(17) . 6_655 ?
N004 C1 H5B 96.8(11) . 5_565 ?
N004 C1 C1 105.1(6) . 7 ?
N004 C1 H1A 112.0 . . ?
N004 C1 H1B 96.7(15) . 6_655 ?
N004 C1 H1B 109.3 . . ?
H3A C1 H5B 93.9 6_655 5_565 ?
C1 C1 H1A 113.3 7 . ?
C1 C1 H1B 107.9 7 . ?
H1A C1 H1B 109.1 . . ?
C006 B1 H1 121.0 . . ?
B1 B1 C006 66.9(7) 6_655 . ?
B1 B1 C006 118.3(6) 5_575 . ?
B1 B1 H1 120.1 6_655 . ?
B1 B1 H1 120.1 5_575 . ?
C006 B2 H2 119.6 . . ?
B2 B2 C006 118.9(7) 5_575 . ?
B2 B2 H2 121.5 5_575 . ?
B2 B2 B3B 89.5(8) 5_575 . ?
B3B B2 C006 60.6(8) . . ?
B3B B2 H2 121.4 . . ?
C006 B3B H3BA 120.1 . . ?
B2 B3B C006 60.1(10) . . ?
B2 B3B H3BA 120.4 . . ?
B3B B3B C006 119.3(6) 5_575 . ?
B3B B3B B2 90.5(8) 5_575 . ?
B3B B3B H3BA 120.6 5_575 . ?
C006 B4 H4 120.8 . . ?
C006 B4 B3A 55.1(11) . . ?
B4 B4 C006 118.0(7) 5_575 . ?
B4 B4 H4 121.1 5_575 . ?
B4 B4 B3A 93.1(9) 5_575 . ?
B3A B4 H4 121.6 . . ?
C006 B3A B4 61.9(11) . . ?
C006 B3A B3A 116.5(8) . 5_575 ?
C006 B3A H3AA 117.4 . . ?
B4 B3A H3AA 108.0 . . ?
B3A B3A B4 86.9(9) 5_575 . ?
B3A B3A H3AA 124.7 5_575 . ?
C2 C2 H2A 180.0 2_575 . ?
C6 C6 H6 180.0 2_575 . ?
C4 C4 H4A 180.0 5_575 . ?

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
Cu01 O2 C005 O1 0.000(7) . . . . ?
Cu01 O2 C005 C006 180.000(5) . . . . ?
Cu01 O1 C005 O2 0.000(7) 3_566 . . . ?
Cu01 O1 C005 C006 180.000(5) 3_566 . . . ?
Cu01 N004 C3 C3 0(100) . . . 6_655 ?
Cu01 N004 C3 C5 -98.6(7) . . . 2_665 ?
Cu01 N004 C3 C5 180.000(4) . . . 4_655 ?
Cu01 N004 C5 C3 180.000(0) . . . 3_565 ?
Cu01 N004 C1 C1 161.5(10) . . . 7 ?
O2 C005 C006 B1 25.9(9) . . . 6_655 ?
O2 C005 C006 B1 -25.9(9) . . . . ?
O2 C005 C006 B2 166.1(7) . . . . ?
O2 C005 C006 B2 -166.1(7) . . . 6_655 ?
O2 C005 C006 B3B -96.1(15) . . . 6_655 ?
O2 C005 C006 B3B 96.1(15) . . . . ?
O2 C005 C006 B4 59.7(13) . . . . ?
O2 C005 C006 B4 -59.7(13) . . . 6_655 ?
O2 C005 C006 B3A -131.8(12) . . . 6_655 ?
O2 C005 C006 B3A 131.8(12) . . . . ?
O1 C005 C006 B1 154.1(9) . . . . ?
O1 C005 C006 B1 -154.1(9) . . . 6_655 ?
O1 C005 C006 B2 -13.9(7) . . . . ?
O1 C005 C006 B2 13.9(7) . . . 6_655 ?
O1 C005 C006 B3B -83.9(15) . . . . ?
O1 C005 C006 B3B 83.9(15) . . . 6_655 ?
O1 C005 C006 B4 120.3(13) . . . 6_655 ?
O1 C005 C006 B4 -120.3(13) . . . . ?
O1 C005 C006 B3A 48.2(12) . . . 6_655 ?
O1 C005 C006 B3A -48.2(12) . . . . ?
C005 C006 B1 B1 178.8(5) . . . 5_575 ?
C005 C006 B1 B1 102.1(9) . . . 6_655 ?
C005 C006 B2 B2 -179.4(3) . . . 5_575 ?
C005 C006 B2 B3B -108.1(8) . . . . ?
C005 C006 B3B B2 110.8(19) . . . . ?
C005 C006 B3B B3B -177.3(13) . . . 5_575 ?
C005 C006 B4 B4 -177.7(11) . . . 5_575 ?
C005 C006 B4 B3A 109.5(16) . . . . ?
C005 C006 B3A B4 -107.6(15) . . . . ?
C005 C006 B3A B3A -178.1(9) . . . 5_575 ?
C006 B2 B3B B3B -124.0(6) . . . 5_575 ?
C006 B4 B3A B3A 122.4(6) . . . 5_575 ?
C3 N004 C3 C3 0(3) 5_565 . . 6_655 ?
C3 N004 C3 C3 0(3) 2_665 . . 6_655 ?
C3 N004 C3 C5 0.000(6) 2_665 . . 4_655 ?
C3 N004 C3 C5 81.4(7) 2_665 . . 2_665 ?
C3 N004 C3 C5 81.4(7) 5_565 . . 2_665 ?
C3 N004 C3 C5 0(23) 6_655 . . 2_665 ?
C3 N004 C3 C5 0.000(6) 5_565 . . 4_655 ?
C3 N004 C3 C5 0(100) 6_655 . . 4_655 ?
C3 N004 C5 C3 -63.8(8) 6_655 . . 3_565 ?
C3 N004 C5 C3 63.8(8) 2_665 . . 3_565 ?
C3 N004 C5 C3 63.8(8) 5_565 . . 3_565 ?
C3 N004 C5 C3 -63.8(8) . . . 3_565 ?
C5 N004 C3 C3 0(3) 2_665 . . 6_655 ?
C5 N004 C3 C3 0(3) . . . 6_655 ?
C5 N004 C3 C5 162.9(13) . . . 2_665 ?
C5 N004 C3 C5 81.4(7) . . . 4_655 ?
C5 N004 C3 C5 -81.4(7) 2_665 . . 4_655 ?
C5 N004 C5 C3 0.000(5) 2_665 . . 3_565 ?
C1 N004 C1 C1 -18.5(10) 2_665 . . 7 ?
C1 N004 C1 C1 -95.9(13) 6_655 . . 7 ?
C1 N004 C1 C1 44.8(17) 5_565 . . 7 ?
B1 C006 B1 B1 76.8(6) 6_655 . . 5_575 ?
B2 C006 B2 B2 83.3(4) 6_655 . . 5_575 ?
B2 C006 B2 B3B 154.5(8) 6_655 . . . ?
B2 C006 B3B B2 -10.1(6) 6_655 . . . ?
B2 C006 B3B B3B 71.9(9) . . . 5_575 ?
B2 C006 B3B B3B 61.8(10) 6_655 . . 5_575 ?
B2 B2 B3B C006 124.0(6) 5_575 . . . ?
B2 B2 B3B B3B -0.002(6) 5_575 . . 5_575 ?
B3B C006 B2 B2 -71.2(8) . . . 5_575 ?
B3B C006 B2 B2 61.4(8) 6_655 . . 5_575 ?
B3B C006 B2 B3B 132.6(14) 6_655 . . . ?
B3B C006 B3B B2 -57.0(17) 6_655 . . . ?
B3B C006 B3B B3B 15(2) 6_655 . . 5_575 ?
B4 C006 B4 B4 -50.0(14) 6_655 . . 5_575 ?
B4 C006 B4 B3A -122.8(12) 6_655 . . . ?
B4 C006 B3A B4 84.8(18) 6_655 . . . ?
B4 C006 B3A B3A -70.4(9) . . . 5_575 ?
B4 C006 B3A B3A 14.4(17) 6_655 . . 5_575 ?
B4 B4 B3A C006 -122.4(6) 5_575 . . . ?
B4 B4 B3A B3A -0.002(9) 5_575 . . 5_575 ?
B3A C006 B4 B4 14.6(18) 6_655 . . 5_575 ?
B3A C006 B4 B4 72.8(10) . . . 5_575 ?
B3A C006 B4 B3A -58.2(17) 6_655 . . . ?
B3A C006 B3A B4 134.7(10) 6_655 . . . ?
B3A C006 B3A B3A 64.2(10) 6_655 . . 5_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.43(12)
2 0.57(12)

####################################################################### 
# 
# 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_20230601wss_znu-10-active(1)
_database_code_depnum_ccdc_archive 'CCDC 2287885'
loop_
_audit_author_name
_audit_author_address
'shuangshuang wu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H16 B10 Cu N O4'
_chemical_formula_sum            'C7 H16 B10 Cu N O4'
_chemical_formula_weight         349.85
_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'
B B 0.0013 0.0007 '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      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   11.1131(11)
_cell_length_b                   11.1131(11)
_cell_length_c                   9.6111(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1187.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.594
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.8405.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1292
_reflns_number_total             1521
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.204
_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)+(0.0884P)²+0.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(8)
 0.49(8)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
H5 \\sim H1 \\sim B1 \\sim B5 \\sim C4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C4 \\sim B3 \\sim B4 \\sim B5 \\sim B2 \\sim B1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C6 \\sim N1 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: B1(0.5) H1(0.5) C2(0.125) H2B(0.125) H2A(0.125) C1(0.125)
 H1A(0.125) H1B(0.125) B5(0.5) H5(0.5) C3(0.25) H3A(0.25) H3B(0.25) B3(0.5)
 H3(0.5) B2(0.5) H2(0.5) B4(0.5) H4(0.5) C6(0.25) H6A(0.25) H6B(0.25)
5.a Riding coordinates:
 B1(H1), C2(H2B,H2A), C1(H1A,H1B), B5(H5), C3(H3A,H3B), B3(H3), B2(H2), B4(H4),
  C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   difmap
_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
Cu1 Cu 0.500000 0.500000 0.35987(11) 0.0233(4) Uani 1 4 d S T P B .
O1 O 0.6744(8) 0.500000 0.6188(14) 0.049(3) Uani 1 2 d S T P . .
N1 N 0.500000 0.500000 0.1319(8) 0.0308(17) Uani 1 4 d S TU P . .
O2 O 0.6762(8) 0.500000 0.3868(10) 0.049(3) Uani 1 2 d S T P . .
C5 C 0.7225(7) 0.500000 0.5094(17) 0.034(2) Uani 1 2 d S T P A .
C4 C 0.8615(6) 0.500000 0.4990(18) 0.0377(15) Uani 1 2 d S TU P . .
B1 B 0.9298(15) 0.4629(19) 0.653(3) 0.042(4) Uani 0.5 1 d . U P A 4
H1 H 0.884554 0.417665 0.726412 0.051 Uiso 0.5 1 d R U P A 4
C2 C 0.500000 0.631(5) 0.089(6) 0.034(5) Uani 0.25 2 d S TU P B 1
H2B H 0.427270 0.672315 0.123559 0.041 Uiso 0.125 1 d R U P B 1
H2A H 0.572730 0.672315 0.123559 0.041 Uiso 0.125 1 d R U P B 1
C1 C 0.612(5) 0.500000 0.073(5) 0.036(4) Uani 0.25 2 d S TU P B 1
H1A H 0.654326 0.572730 0.105929 0.043 Uiso 0.125 1 d R U P B 1
H1B H 0.654326 0.427270 0.105929 0.043 Uiso 0.125 1 d R U P B 1
B5 B 0.943(2) 0.543(2) 0.353(3) 0.058(3) Uani 0.5 1 d . U P A 1
H5 H 0.895555 0.556981 0.265568 0.070 Uiso 0.5 1 d R U P A 1
C3 C 0.606(3) 0.579(3) 0.078(3) 0.034(4) Uani 0.25 1 d . U P B 2
H3A H 0.675647 0.524554 0.073076 0.040 Uiso 0.25 1 d R U P B 2
H3B H 0.625708 0.649055 0.138105 0.040 Uiso 0.25 1 d R U P B 2
B3 B 0.939(2) 0.632(2) 0.474(2) 0.045(3) Uani 0.5 1 d . U P A 1
H3 H 0.893183 0.709365 0.465694 0.054 Uiso 0.5 1 d R U P A 1
B2 B 0.9312(17) 0.5949(16) 0.616(2) 0.038(3) Uani 0.5 1 d . U P A 2
H2 H 0.884567 0.660935 0.662402 0.045 Uiso 0.5 1 d R U P A 2
B4 B 0.930(3) 0.619(3) 0.420(2) 0.046(4) Uani 0.5 1 d . U P A 2
H4 H 0.872894 0.691735 0.373944 0.055 Uiso 0.5 1 d R U P A 2
C6 C 0.551(3) 0.390(3) 0.081(4) 0.032(5) Uani 0.25 1 d . U P B 3
H6A H 0.621234 0.370343 0.141039 0.038 Uiso 0.25 1 d R U P B 3
H6B H 0.500324 0.319453 0.076319 0.038 Uiso 0.5 2 d R U P B 3


_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 Cu1 2.694(2) 3_566 ?
Cu1 O1 1.949(8) 3_566 ?
Cu1 O1 1.949(8) 4_656 ?
Cu1 N1 2.192(8) . ?
Cu1 O2 1.975(9) 2_665 ?
Cu1 O2 1.975(9) . ?
O1 C5 1.180(17) . ?
N1 C2 1.51(5) . ?
N1 C2 1.51(5) 6_655 ?
N1 C2 1.51(5) 2_665 ?
N1 C1 1.37(6) . ?
N1 C1 1.37(6) 5_565 ?
N1 C1 1.37(6) 2_665 ?
N1 C3 1.55(3) 2_665 ?
N1 C3 1.55(3) 5_565 ?
N1 C3 1.55(3) 6_655 ?
N1 C3 1.55(3) . ?
N1 C6 1.43(4) 2_665 ?
N1 C6 1.43(4) 6_655 ?
N1 C6 1.43(4) 5_565 ?
N1 C6 1.43(4) . ?
O2 C5 1.285(15) . ?
C5 C4 1.548(10) . ?
C4 B1 1.71(3) 5_565 ?
C4 B1 1.71(3) . ?
C4 B5 1.73(3) 5_565 ?
C4 B5 1.73(3) . ?
C4 B3 1.72(2) . ?
C4 B3 1.72(2) 5_565 ?
C4 B2 1.73(2) 5_565 ?
C4 B2 1.73(2) . ?
C4 B4 1.71(3) . ?
C4 B4 1.71(3) 5_565 ?
B1 B1 0.82(4) 5_565 ?
B1 B1 1.77(4) 2_765 ?
B1 B1 1.56(3) 6_755 ?
B1 H1 1.0025 . ?
C2 H2B 0.9899 . ?
C2 H2A 0.9899 . ?
C2 C1 1.92(4) 5_565 ?
C2 C1 3.11(6) 3_565 ?
C2 C1 1.57(5) 4_655 ?
C2 C1 1.92(4) 2_665 ?
C2 C1 1.92(4) . ?
C1 H1A 0.9899 . ?
C1 H1B 0.9899 . ?
B5 B5 1.59(5) 2_765 ?
B5 B5 0.95(5) 5_565 ?
B5 B5 1.28(5) 6_755 ?
B5 H5 1.0023 . ?
B5 B3 2.02(4) 6_755 ?
B5 B3 1.53(3) . ?
C3 C3 1.76(6) 5_565 ?
C3 C3 1.56(6) 7 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9898 . ?
B3 B3 1.35(5) 6_755 ?
B3 H3 1.0024 . ?
B2 B2 2.11(4) 5_565 ?
B2 B2 1.53(4) 6_755 ?
B2 H2 1.0022 . ?
B2 B4 1.90(3) . ?
B4 B4 1.55(6) 6_755 ?
B4 H4 1.1224 . ?
C6 C6 1.82(7) 8_665 ?
C6 C6 1.14(7) 6_655 ?
C6 H6A 0.9899 . ?
C6 H6B 0.97(4) 6_655 ?
C6 H6B 0.9680 . ?

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 Cu1 84.0(4) 3_566 3_566 ?
O1 Cu1 Cu1 84.0(4) 4_656 3_566 ?
O1 Cu1 O1 168.0(8) 4_656 3_566 ?
O1 Cu1 N1 96.0(4) 3_566 . ?
O1 Cu1 N1 96.0(4) 4_656 . ?
O1 Cu1 O2 89.21(4) 3_566 2_665 ?
O1 Cu1 O2 89.21(4) 3_566 . ?
O1 Cu1 O2 89.21(4) 4_656 . ?
O1 Cu1 O2 89.21(4) 4_656 2_665 ?
N1 Cu1 Cu1 180.0 . 3_566 ?
O2 Cu1 Cu1 82.5(3) 2_665 3_566 ?
O2 Cu1 Cu1 82.5(3) . 3_566 ?
O2 Cu1 N1 97.5(3) . . ?
O2 Cu1 N1 97.5(3) 2_665 . ?
O2 Cu1 O2 164.9(5) 2_665 . ?
C5 O1 Cu1 122.9(9) . 3_566 ?
C2 N1 Cu1 106(2) . . ?
C2 N1 Cu1 106(2) 6_655 . ?
C2 N1 Cu1 106(2) 2_665 . ?
C2 N1 C2 148(4) 2_665 . ?
C2 N1 C2 0(4) 6_655 . ?
C2 N1 C2 148(4) 2_665 6_655 ?
C2 N1 C3 117.1(18) 2_665 6_655 ?
C2 N1 C3 117.1(18) 6_655 5_565 ?
C2 N1 C3 50.5(13) 2_665 2_665 ?
C2 N1 C3 50.5(13) 6_655 6_655 ?
C2 N1 C3 117.1(18) . 2_665 ?
C2 N1 C3 50.5(13) . 6_655 ?
C2 N1 C3 117.1(18) 6_655 2_665 ?
C2 N1 C3 50.5(13) 2_665 5_565 ?
C2 N1 C3 117.1(18) . 5_565 ?
C1 N1 Cu1 115(2) . . ?
C1 N1 Cu1 115(2) 2_665 . ?
C1 N1 Cu1 115(2) 5_565 . ?
C1 N1 C2 83.4(8) 2_665 6_655 ?
C1 N1 C2 83.4(8) 5_565 . ?
C1 N1 C2 83.4(8) 5_565 2_665 ?
C1 N1 C2 83.4(8) 5_565 6_655 ?
C1 N1 C2 83.4(8) . . ?
C1 N1 C2 83.4(8) . 6_655 ?
C1 N1 C2 83.4(8) 2_665 2_665 ?
C1 N1 C2 83.4(8) 2_665 . ?
C1 N1 C2 83.4(8) . 2_665 ?
C1 N1 C1 131(4) 2_665 5_565 ?
C1 N1 C1 131(4) 2_665 . ?
C1 N1 C1 0(4) 5_565 . ?
C1 N1 C3 34.6(13) 2_665 6_655 ?
C1 N1 C3 123.3(17) 5_565 2_665 ?
C1 N1 C3 123.3(17) 2_665 5_565 ?
C1 N1 C3 34.6(13) . 5_565 ?
C1 N1 C3 123.3(17) . 6_655 ?
C1 N1 C3 123.3(17) . 2_665 ?
C1 N1 C3 123.3(17) 5_565 6_655 ?
C1 N1 C3 34.6(13) 2_665 2_665 ?
C1 N1 C3 34.6(13) 5_565 5_565 ?
C1 N1 C6 102.7(19) 2_665 5_565 ?
C1 N1 C6 59.9(13) . 5_565 ?
C1 N1 C6 102.7(19) 5_565 2_665 ?
C1 N1 C6 59.9(13) 5_565 5_565 ?
C1 N1 C6 59.9(13) 2_665 2_665 ?
C1 N1 C6 102.7(19) 5_565 6_655 ?
C1 N1 C6 102.7(19) . 2_665 ?
C1 N1 C6 102.7(19) . 6_655 ?
C1 N1 C6 59.9(13) 2_665 6_655 ?
C3 N1 Cu1 109.3(12) 6_655 . ?
C3 N1 Cu1 109.3(12) . . ?
C3 N1 Cu1 109.3(12) 2_665 . ?
C3 N1 Cu1 109.3(12) 5_565 . ?
C3 N1 C3 69(3) 2_665 6_655 ?
C3 N1 C3 98(2) . 6_655 ?
C6 N1 Cu1 109.7(15) 5_565 . ?
C6 N1 Cu1 109.7(15) 6_655 . ?
C6 N1 Cu1 109.7(15) . . ?
C6 N1 Cu1 109.7(15) 2_665 . ?
C6 N1 C2 24.1(13) 6_655 2_665 ?
C6 N1 C2 24.1(13) . 2_665 ?
C6 N1 C2 136.7(19) 5_565 2_665 ?
C6 N1 C2 136.7(19) 2_665 2_665 ?
C6 N1 C3 94(2) 6_655 6_655 ?
C6 N1 C3 26.5(13) 2_665 6_655 ?
C6 N1 C3 132.2(13) . 6_655 ?
C6 N1 C3 73(2) 5_565 6_655 ?
C6 N1 C6 47(3) . 6_655 ?
C5 O2 Cu1 121.1(7) . . ?
O1 C5 O2 129.5(8) . . ?
O1 C5 C4 120.6(13) . . ?
O2 C5 C4 109.9(13) . . ?
C5 C4 B1 112.8(13) . 5_565 ?
C5 C4 B1 112.8(13) . . ?
C5 C4 B5 124.8(13) . . ?
C5 C4 B5 124.8(13) . 5_565 ?
C5 C4 B3 120.7(8) . . ?
C5 C4 B3 120.7(8) . 5_565 ?
C5 C4 B2 114.0(11) . 5_565 ?
C5 C4 B2 114.0(11) . . ?
C5 C4 B4 118.5(11) . 5_565 ?
C5 C4 B4 118.5(11) . . ?
B5 C4 B5 31.7(17) . 5_565 ?
B3 C4 B5 52.7(11) . . ?
B3 C4 B5 52.7(11) 5_565 5_565 ?
B3 C4 B5 81.9(13) . 5_565 ?
B3 C4 B5 81.9(13) 5_565 . ?
B3 C4 B3 117.2(17) . 5_565 ?
B3 C4 B2 112.7(11) . 5_565 ?
B3 C4 B2 48.9(9) 5_565 5_565 ?
B4 C4 B2 67.2(10) . . ?
B4 C4 B2 124.1(9) 5_565 . ?
C4 B1 B1 106.2(9) . 2_765 ?
C4 B1 H1 120.5 . . ?
B1 B1 C4 116.3(7) 6_755 . ?
B1 B1 C4 76.1(8) 5_565 . ?
B1 B1 H1 120.1 5_565 . ?
B1 B1 H1 132.7 2_765 . ?
B1 B1 H1 120.1 6_755 . ?
N1 C2 H2B 111.0 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 C1 45(2) . 2_665 ?
N1 C2 C1 98(4) . 4_655 ?
N1 C2 C1 45(2) . . ?
N1 C2 C1 45(2) . 5_565 ?
N1 C2 C1 46(2) . 3_565 ?
H2B C2 H2A 109.5 . . ?
C1 C2 H2B 125.1 3_565 . ?
C1 C2 H2B 155.7 5_565 . ?
C1 C2 H2B 113.4 4_655 . ?
C1 C2 H2B 81.6 2_665 . ?
C1 C2 H2B 155.7 . . ?
C1 C2 H2A 81.6 . . ?
C1 C2 H2A 155.7 2_665 . ?
C1 C2 H2A 113.4 4_655 . ?
C1 C2 H2A 125.1 3_565 . ?
C1 C2 H2A 81.6 5_565 . ?
C1 C2 C1 80(3) 4_655 5_565 ?
C1 C2 C1 52(3) 4_655 3_565 ?
C1 C2 C1 80(3) 4_655 2_665 ?
C1 C2 C1 81(4) 2_665 5_565 ?
C1 C2 C1 46(2) 2_665 3_565 ?
C1 C2 C1 0(3) . 5_565 ?
C1 C2 C1 46(2) . 3_565 ?
C1 C2 C1 46(2) 5_565 3_565 ?
C1 C2 C1 80(3) 4_655 . ?
C1 C2 C1 81(4) 2_665 . ?
N1 C1 C2 122(4) . 3_565 ?
N1 C1 C2 51(2) . 6_655 ?
N1 C1 C2 51(2) . . ?
N1 C1 C2 51(2) . 2_665 ?
N1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
C2 C1 C2 100(3) 3_565 . ?
C2 C1 C2 98(4) 2_665 . ?
C2 C1 C2 100(3) 3_565 2_665 ?
C2 C1 C2 100(3) 3_565 6_655 ?
C2 C1 C2 98(4) 2_665 6_655 ?
C2 C1 C2 0(3) 6_655 . ?
C2 C1 H1A 154.5 2_665 . ?
C2 C1 H1A 104.8 3_565 . ?
C2 C1 H1A 70.5 6_655 . ?
C2 C1 H1A 70.5 . . ?
C2 C1 H1B 104.8 3_565 . ?
C2 C1 H1B 70.5 2_665 . ?
C2 C1 H1B 154.5 . . ?
C2 C1 H1B 154.5 6_655 . ?
H1A C1 H1B 109.5 . . ?
C4 B5 H5 116.8 . . ?
C4 B5 B3 90.3(14) . 6_755 ?
B5 B5 C4 74.2(9) 5_565 . ?
B5 B5 C4 104.8(13) 2_765 . ?
B5 B5 C4 121.3(8) 6_755 . ?
B5 B5 B5 36.6(17) 6_755 2_765 ?
B5 B5 B5 53.4(17) 5_565 2_765 ?
B5 B5 B5 89.997(8) 5_565 6_755 ?
B5 B5 H5 120.9 2_765 . ?
B5 B5 H5 99.2 5_565 . ?
B5 B5 H5 121.4 6_755 . ?
B5 B5 B3 91.4(12) 6_755 . ?
B5 B5 B3 49.4(9) 6_755 6_755 ?
B5 B5 B3 130.5(13) 5_565 . ?
B5 B5 B3 119.5(10) 5_565 6_755 ?
B5 B5 B3 76.7(15) 2_765 6_755 ?
B3 B5 C4 63.2(15) . . ?
B3 B5 B5 114.0(16) . 2_765 ?
B3 B5 H5 138.1 6_755 . ?
B3 B5 H5 121.4 . . ?
B3 B5 B3 42.1(15) . 6_755 ?
N1 C3 H2B 98(3) . 6_655 ?
N1 C3 H1B 118(5) . 5_565 ?
N1 C3 C3 55.5(13) . 5_565 ?
N1 C3 C3 106.5(13) . 7 ?
N1 C3 H3A 105.2 . . ?
N1 C3 H3B 115.1 . . ?
H1B C3 H2B 102.8 5_565 6_655 ?
C3 C3 H1B 127(7) 7 5_565 ?
C3 C3 H1B 83(3) 5_565 5_565 ?
C3 C3 H3A 102.2 7 . ?
C3 C3 H3A 52.1 5_565 . ?
C3 C3 H3B 141.6 5_565 . ?
C3 C3 H3B 117.0 7 . ?
H3A C3 H1B 41.1 . 5_565 ?
H3A C3 H3B 109.5 . . ?
H3B C3 H1B 68.9 . 5_565 ?
C4 B3 B5 89.2(13) . 6_755 ?
C4 B3 H3 119.1 . . ?
B5 B3 C4 64.1(14) . . ?
B5 B3 B5 39.2(15) . 6_755 ?
B5 B3 H3 120.4 . . ?
B5 B3 H3 134.9 6_755 . ?
B3 B3 C4 120.1(8) 6_755 . ?
B3 B3 B5 49.4(9) 6_755 6_755 ?
B3 B3 B5 88.6(12) 6_755 . ?
B3 B3 H3 120.6 6_755 . ?
C4 B2 B2 52.3(7) . 5_565 ?
C4 B2 H2 120.3 . . ?
C4 B2 B4 55.9(13) . . ?
B2 B2 C4 116.7(7) 6_755 . ?
B2 B2 H2 137.0 5_565 . ?
B2 B2 H2 121.1 6_755 . ?
B2 B2 B4 90.3(12) 6_755 . ?
B4 B2 H2 109.5 . . ?
C4 B4 B2 56.9(11) . . ?
C4 B4 H4 118.6 . . ?
B2 B4 H4 119.9 . . ?
B4 B4 C4 116.7(10) 6_755 . ?
B4 B4 B2 89.7(12) 6_755 . ?
B4 B4 H4 124.7 6_755 . ?
N1 C6 H1A 91(3) . 5_565 ?
N1 C6 C6 97.3(16) . 8_665 ?
N1 C6 H6A 107.7 . . ?
N1 C6 H6B 118(4) . 6_655 ?
N1 C6 H6B 118.4 . . ?
H1A C6 H6B 145.4 5_565 6_655 ?
C6 C6 N1 66.6(14) 6_655 . ?
C6 C6 H6A 107.2 8_665 . ?
C6 C6 H6A 141.8 6_655 . ?
C6 C6 H6B 54.2 6_655 . ?
C6 C6 H6B 117(2) 8_665 6_655 ?
C6 C6 H6B 117.2 8_665 . ?
C6 C6 H6B 54(3) 6_655 6_655 ?
H6A C6 H6B 108.4 . 6_655 ?
H6A C6 H6B 108.1 . . ?
H6B C6 H6B 0.3 . 6_655 ?

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 C5 O2 0.000(3) 3_566 . . . ?
Cu1 O1 C5 C4 180.000(2) 3_566 . . . ?
Cu1 N1 C2 C1 114(2) . . . 5_565 ?
Cu1 N1 C2 C1 -114(2) . . . 2_665 ?
Cu1 N1 C2 C1 180.000(9) . . . 3_565 ?
Cu1 N1 C2 C1 180.000(6) . . . 4_655 ?
Cu1 N1 C2 C1 114(2) . . . . ?
Cu1 N1 C1 C2 180.000(2) . . . 3_565 ?
Cu1 N1 C1 C2 -105(2) . . . . ?
Cu1 N1 C1 C2 -105(2) . . . 6_655 ?
Cu1 N1 C1 C2 105(2) . . . 2_665 ?
Cu1 N1 C3 C3 -164(3) . . . 7 ?
Cu1 N1 C3 C3 103.9(10) . . . 5_565 ?
Cu1 N1 C6 C6 98.9(8) . . . 6_655 ?
Cu1 N1 C6 C6 -151.2(19) . . . 8_665 ?
Cu1 O2 C5 O1 0.000(2) . . . . ?
Cu1 O2 C5 C4 180.000(1) . . . . ?
O1 C5 C4 B1 15.1(9) . . . . ?
O1 C5 C4 B1 -15.1(9) . . . 5_565 ?
O1 C5 C4 B5 160.6(12) . . . 5_565 ?
O1 C5 C4 B5 -160.6(12) . . . . ?
O1 C5 C4 B3 97.1(14) . . . 5_565 ?
O1 C5 C4 B3 -97.1(14) . . . . ?
O1 C5 C4 B2 -42.0(10) . . . . ?
O1 C5 C4 B2 42.0(10) . . . 5_565 ?
O1 C5 C4 B4 118.0(14) . . . 5_565 ?
O1 C5 C4 B4 -118.0(14) . . . . ?
O2 C5 C4 B1 164.9(9) . . . 5_565 ?
O2 C5 C4 B1 -164.9(9) . . . . ?
O2 C5 C4 B5 19.4(12) . . . . ?
O2 C5 C4 B5 -19.4(12) . . . 5_565 ?
O2 C5 C4 B3 -82.9(14) . . . 5_565 ?
O2 C5 C4 B3 82.9(14) . . . . ?
O2 C5 C4 B2 138.0(10) . . . . ?
O2 C5 C4 B2 -138.0(10) . . . 5_565 ?
O2 C5 C4 B4 -62.0(14) . . . 5_565 ?
O2 C5 C4 B4 62.0(14) . . . . ?
C5 C4 B1 B1 -151.0(11) . . . 2_765 ?
C5 C4 B1 B1 -96.0(6) . . . 5_565 ?
C5 C4 B1 B1 -178.9(3) . . . 6_755 ?
C5 C4 B5 B5 -101.4(9) . . . 5_565 ?
C5 C4 B5 B5 178.6(4) . . . 6_755 ?
C5 C4 B5 B5 -145.7(13) . . . 2_765 ?
C5 C4 B5 B3 104.5(12) . . . . ?
C5 C4 B5 B3 137.9(9) . . . 6_755 ?
C5 C4 B3 B5 -112.5(17) . . . . ?
C5 C4 B3 B5 -143.8(16) . . . 6_755 ?
C5 C4 B3 B3 175.8(11) . . . 6_755 ?
C5 C4 B2 B2 110.1(13) . . . 5_565 ?
C5 C4 B2 B2 177.2(7) . . . 6_755 ?
C5 C4 B2 B4 -112.3(15) . . . . ?
C5 C4 B4 B2 105.9(16) . . . . ?
C5 C4 B4 B4 176.3(10) . . . 6_755 ?
C4 B5 B3 B5 124.8(6) . . . 6_755 ?
C4 B5 B3 B3 124.8(6) . . . 6_755 ?
B1 C4 B1 B1 -55.0(15) 5_565 . . 2_765 ?
B1 C4 B1 B1 -83.0(5) 5_565 . . 6_755 ?
C2 N1 C2 C1 0(100) 6_655 . . 3_565 ?
C2 N1 C2 C1 0.000(7) 2_665 . . 3_565 ?
C2 N1 C2 C1 66(2) 2_665 . . 2_665 ?
C2 N1 C2 C1 0.000(15) 2_665 . . 4_655 ?
C2 N1 C2 C1 0(75) 6_655 . . 2_665 ?
C2 N1 C2 C1 -66(2) 2_665 . . . ?
C2 N1 C2 C1 0(100) 6_655 . . . ?
C2 N1 C2 C1 0(100) 6_655 . . 4_655 ?
C2 N1 C2 C1 -66(2) 2_665 . . 5_565 ?
C2 N1 C2 C1 0(100) 6_655 . . 5_565 ?
C2 N1 C1 C2 151(4) 2_665 . . 6_655 ?
C2 N1 C1 C2 0.000(4) 6_655 . . . ?
C2 N1 C1 C2 -151(4) . . . 2_665 ?
C2 N1 C1 C2 0.000(4) . . . 6_655 ?
C2 N1 C1 C2 -151(4) 6_655 . . 2_665 ?
C2 N1 C1 C2 -75(2) . . . 3_565 ?
C2 N1 C1 C2 -75(2) 6_655 . . 3_565 ?
C2 N1 C1 C2 75(2) 2_665 . . 3_565 ?
C2 N1 C1 C2 151(4) 2_665 . . . ?
C1 N1 C2 C1 -66(2) 2_665 . . 4_655 ?
C1 N1 C2 C1 66(2) . . . 3_565 ?
C1 N1 C2 C1 -66(2) 2_665 . . 3_565 ?
C1 N1 C2 C1 -132(4) 2_665 . . 5_565 ?
C1 N1 C2 C1 132(4) 5_565 . . 2_665 ?
C1 N1 C2 C1 0.000(5) . . . 5_565 ?
C1 N1 C2 C1 66(2) 5_565 . . 3_565 ?
C1 N1 C2 C1 66(2) 5_565 . . 4_655 ?
C1 N1 C2 C1 0.000(5) 5_565 . . . ?
C1 N1 C2 C1 66(2) . . . 4_655 ?
C1 N1 C2 C1 132(4) . . . 2_665 ?
C1 N1 C2 C1 -132(4) 2_665 . . . ?
C1 N1 C1 C2 -75(2) 2_665 . . 2_665 ?
C1 N1 C1 C2 0(100) 5_565 . . 3_565 ?
C1 N1 C1 C2 0(100) 5_565 . . . ?
C1 N1 C1 C2 0.000(5) 2_665 . . 3_565 ?
C1 N1 C1 C2 75(2) 2_665 . . . ?
C1 N1 C1 C2 75(2) 2_665 . . 6_655 ?
C1 N1 C1 C2 0(100) 5_565 . . 6_655 ?
C1 N1 C1 C2 0(100) 5_565 . . 2_665 ?
B5 C4 B5 B5 -44.3(18) 5_565 . . 2_765 ?
B5 C4 B5 B5 -80.1(7) 5_565 . . 6_755 ?
B5 C4 B5 B3 -120.7(9) 5_565 . . 6_755 ?
B5 C4 B5 B3 -154.1(11) 5_565 . . . ?
B5 C4 B3 B5 -17.9(12) 5_565 . . 6_755 ?
B5 C4 B3 B5 -31.3(12) . . . 6_755 ?
B5 C4 B3 B5 13.4(9) 5_565 . . . ?
B5 C4 B3 B3 -71.7(12) . . . 6_755 ?
B5 C4 B3 B3 -58.3(11) 5_565 . . 6_755 ?
B5 B5 B3 C4 -33.5(12) 5_565 . . . ?
B5 B5 B3 C4 -124.8(6) 6_755 . . . ?
B5 B5 B3 C4 -95(2) 2_765 . . . ?
B5 B5 B3 B5 29.7(19) 2_765 . . 6_755 ?
B5 B5 B3 B5 91.2(10) 5_565 . . 6_755 ?
B5 B5 B3 B3 0.002(2) 6_755 . . 6_755 ?
B5 B5 B3 B3 91.2(10) 5_565 . . 6_755 ?
B5 B5 B3 B3 29.7(19) 2_765 . . 6_755 ?
C3 N1 C3 C3 92(3) 5_565 . . 7 ?
C3 N1 C3 C3 -142(2) 6_655 . . 5_565 ?
C3 N1 C3 C3 -50(4) 6_655 . . 7 ?
C3 N1 C3 C3 -76.1(10) 2_665 . . 5_565 ?
C3 N1 C3 C3 16(3) 2_665 . . 7 ?
B3 C4 B5 B5 110(2) . . . 2_765 ?
B3 C4 B5 B5 154.1(11) . . . 5_565 ?
B3 C4 B5 B5 -23.8(19) 5_565 . . 2_765 ?
B3 C4 B5 B5 74.0(12) . . . 6_755 ?
B3 C4 B5 B5 20.6(8) 5_565 . . 5_565 ?
B3 C4 B5 B5 -59.5(10) 5_565 . . 6_755 ?
B3 C4 B5 B3 -133.5(19) 5_565 . . . ?
B3 C4 B5 B3 -100.2(13) 5_565 . . 6_755 ?
B3 C4 B5 B3 33.4(12) . . . 6_755 ?
B3 C4 B3 B5 54(2) 5_565 . . . ?
B3 C4 B3 B5 23(2) 5_565 . . 6_755 ?
B3 C4 B3 B3 -17.9(19) 5_565 . . 6_755 ?
B3 B5 B3 C4 -124.8(6) 6_755 . . . ?
B3 B5 B3 B5 -0.002(4) 6_755 . . 6_755 ?
B2 C4 B2 B2 67.2(9) 5_565 . . 6_755 ?
B2 C4 B2 B4 137.6(11) 5_565 . . . ?
B2 C4 B4 B2 -52.0(16) 5_565 . . . ?
B2 C4 B4 B4 18.5(17) 5_565 . . 6_755 ?
B2 C4 B4 B4 70.5(10) . . . 6_755 ?
B4 C4 B2 B2 -70.5(12) . . . 6_755 ?
B4 C4 B2 B2 -48.6(13) 5_565 . . 5_565 ?
B4 C4 B2 B2 18.5(17) 5_565 . . 6_755 ?
B4 C4 B2 B2 -137.6(11) . . . 5_565 ?
B4 C4 B2 B4 89(2) 5_565 . . . ?
B4 C4 B4 B2 -122.3(11) 5_565 . . . ?
B4 C4 B4 B4 -51.8(15) 5_565 . . 6_755 ?
C6 N1 C6 C6 -135(3) 5_565 . . 6_655 ?
C6 N1 C6 C6 -25(5) 5_565 . . 8_665 ?
C6 N1 C6 C6 28.8(19) 2_665 . . 8_665 ?
C6 N1 C6 C6 -81.1(8) 2_665 . . 6_655 ?
C6 N1 C6 C6 110(2) 6_655 . . 8_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.726 -0.535 -0.931 543.3 173.0 '8 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(8)
2 0.49(8)

