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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1982349'
loop_
_audit_author_name
_audit_author_address
'Ting Wang'
;nankai university
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H13 Cl2 Cu4 N6 O6, B F4'
_chemical_formula_sum            'C18 H13 B Cl2 Cu4 F4 N6 O6'
_chemical_formula_weight         821.21
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.2703(4)
_cell_length_b                   25.7082(7)
_cell_length_c                   9.7839(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.398(6)
_cell_angle_gamma                90.00
_cell_volume                     3334.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    120.05(10)
_cell_measurement_theta_max      28.2610
_cell_measurement_theta_min      3.4430
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       schistose
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19187
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  87.00   1.00   27.50    --   18.47  57.00 -90.00   90
  2  ω     -2.00  87.00   1.00   27.50    --   18.47  57.00 150.00   89
  3  ω    -12.00  89.00   1.00   27.50    --   18.47  77.00   0.00  101
  4  ω     -6.00  91.00   1.00   27.50    --   18.47  37.00 120.00   97
  5  ω    -50.00  40.00   1.00   27.50    --   18.47 -57.00   0.00   90
  6  ω    -28.00  57.00   1.00   27.50    --   18.47 -92.00-129.00   85
  7  ω    -50.00  49.00   1.00   27.50    --  -19.64  77.00 120.00   99
  8  ω    -81.00 -35.00   1.00   27.50    --  -19.64-178.00-150.00   46
  9  ω    -80.00 -44.00   1.00   27.50    --  -19.64 129.00 -64.18   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0092238000
_diffrn_orient_matrix_UB_12      0.0073181000
_diffrn_orient_matrix_UB_13      -0.0694175000
_diffrn_orient_matrix_UB_21      0.0194437000
_diffrn_orient_matrix_UB_22      -0.0242196000
_diffrn_orient_matrix_UB_23      -0.0212972000
_diffrn_orient_matrix_UB_31      -0.0489620000
_diffrn_orient_matrix_UB_32      -0.0109679000
_diffrn_orient_matrix_UB_33      0.0012161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4094
_reflns_number_total             5503
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.494
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      2.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H2_$1-O2_$1
 0.8 with sigma of 0.02
 H2_$1-Cu3
 2.3 with sigma of 0.02
 H2_$1-Cu2
 2.3 with sigma of 0.02
 H2_$1-Cu1_$1
 2.3 with sigma of 0.02
 O2-H2
 0.8 with sigma of 0.02
 H2-O2
 1 with sigma of 0.02
 H2-Cu3_$2
 2.4 with sigma of 0.02
 H2-Cu2_$2
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2 \\sim B1 \\sim F3 \\sim F1 \\sim F4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
B1 \\sim F2 \\sim F3 \\sim F1 \\sim F4: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
F2 \\sim B1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
B1 \\sim F3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C9) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu3) \\sim Ueq, Uanis(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu2) \\sim Ueq, Uanis(Cu3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu4) \\sim Ueq, Uanis(Cu1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\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(Cu2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu2) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C7(H7), C18(H18), C4(H4), C3(H3), C2(H2A), C1(H1),
 C13(H13), C6(H6), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.38296(18) 0.04741(9) 0.3662(3) 0.0413(8) Uani 1 d . . D U
Cu3 Cu 0.27766(17) -0.01301(9) 0.1259(3) 0.0418(8) Uani 1 d . . D U
Cu4 Cu 0.26563(19) 0.11255(9) 0.1274(3) 0.0461(8) Uani 1 d . . . U
Cu2 Cu 0.45799(19) 0.04069(9) 0.0656(3) 0.0407(8) Uani 1 d . . D U
Cl5 Cl 0.2983(4) -0.04863(18) 0.3707(8) 0.053(2) Uani 1 d . . . .
Cl Cl 0.1804(5) 0.1831(2) 0.0623(10) 0.075(3) Uani 1 d . . . .
O1 O 0.3453(11) 0.0522(5) 0.1822(19) 0.039(4) Uani 1 d . . . U
O2 O 0.4079(10) 0.0318(5) 0.5519(18) 0.041(4) Uani 1 d . . D U
O6 O 0.5227(11) 0.0306(6) 0.3126(19) 0.046(4) Uani 1 d . . . U
O5 O 0.5812(10) 0.0267(6) -0.0257(17) 0.039(4) Uani 1 d . . . U
N4 N -0.0046(14) 0.0398(6) 0.222(2) 0.042(5) Uani 1 d . . . U
N6 N 0.1399(13) 0.0733(7) 0.164(2) 0.040(5) Uani 1 d . . . U
C15 C 0.6990(17) -0.0157(9) -0.162(4) 0.062(9) Uani 1 d . . . .
O4 O 0.2972(11) 0.1094(6) 0.4015(19) 0.044(4) Uani 1 d . . . U
C8 C 0.1788(17) -0.1625(9) 0.008(3) 0.043(6) Uani 1 d . . . U
C14 C 0.7754(18) 0.0186(10) -0.127(3) 0.054(7) Uani 1 d . . . U
H14 H 0.7599 0.0488 -0.0799 0.065 Uiso 1 calc . . R .
O3 O 0.2033(10) -0.0742(6) 0.0664(18) 0.043(4) Uani 1 d . . . U
C12 C 0.8932(16) -0.0335(9) -0.238(3) 0.043(6) Uani 1 d . . . U
C17 C 0.7200(19) -0.0591(9) -0.245(3) 0.043(6) Uani 1 d . . . U
H17 H 0.6689 -0.0816 -0.2745 0.051 Uiso 1 calc . . R .
N1 N 0.5223(13) 0.1983(6) 0.061(2) 0.041(5) Uani 1 d . . . U
C16 C 0.5935(17) -0.0062(8) -0.126(3) 0.042(6) Uani 1 d . . . U
C9 C 0.2331(16) -0.1116(8) -0.009(2) 0.034(5) Uani 1 d . . . U
N3 N 0.3986(13) 0.1470(6) 0.101(2) 0.038(5) Uani 1 d . . . U
C7 C 0.1932(16) -0.2035(8) -0.074(3) 0.052(7) Uani 1 d . . . .
H7 H 0.2396 -0.2009 -0.1420 0.062 Uiso 1 calc . . R .
C18 C 0.8161(17) -0.0671(10) -0.279(3) 0.047(6) Uani 1 d . . . U
H18 H 0.8311 -0.0960 -0.3313 0.056 Uiso 1 calc . . R .
C4 C 0.0483(17) 0.0850(8) 0.200(3) 0.054(8) Uani 1 d . . . .
H4 H 0.0232 0.1185 0.2100 0.064 Uiso 1 calc . . R .
N5 N 0.1460(13) 0.0203(7) 0.161(2) 0.045(5) Uani 1 d . . . U
C3 C 0.0600(18) 0.0016(9) 0.192(3) 0.048(6) Uani 1 d . . . U
H3 H 0.0446 -0.0336 0.1935 0.057 Uiso 1 calc . . R .
C2 C 0.4240(17) 0.1957(10) 0.097(3) 0.048(6) Uani 1 d . . . U
H2A H 0.3826 0.2239 0.1148 0.058 Uiso 1 calc . . R .
C5 C 0.0770(14) -0.2538(8) 0.042(2) 0.032(5) Uani 1 d . . . U
C1 C 0.5523(17) 0.1501(8) 0.040(3) 0.044(6) Uani 1 d . . . U
H1 H 0.6161 0.1404 0.0136 0.052 Uiso 1 calc . . R .
C13 C 0.8735(19) 0.0096(10) -0.158(3) 0.052(7) Uani 1 d . . . U
H13 H 0.9250 0.0316 -0.1267 0.062 Uiso 1 calc . . R .
C6 C 0.1418(15) -0.2486(8) -0.059(2) 0.036(5) Uani 1 d . . . U
H6 H 0.1512 -0.2760 -0.1193 0.043 Uiso 1 calc . . R .
C10 C 0.116(2) -0.1682(9) 0.116(3) 0.059(7) Uani 1 d . . . U
H10 H 0.1090 -0.1409 0.1776 0.070 Uiso 1 calc . . R .
N2 N 0.4794(12) 0.1187(6) 0.061(2) 0.033(4) Uani 1 d . . . U
C11 C 0.064(3) -0.2132(10) 0.134(4) 0.089(13) Uani 1 d . . . .
H11 H 0.0213 -0.2167 0.2065 0.106 Uiso 1 calc . . R .
F3 F 0.7719(13) 0.1471(8) -0.074(2) 0.084(5) Uani 1 d . . . U
F4 F 0.882(2) 0.2065(10) -0.140(3) 0.119(8) Uani 1 d . . . U
F1 F 0.935(2) 0.1266(11) -0.115(3) 0.128(9) Uani 1 d . . . U
F2 F 0.902(3) 0.1766(15) 0.074(4) 0.156(11) Uani 1 d . . . U
B1 B 0.867(4) 0.1648(17) -0.073(6) 0.092(11) Uani 1 d . . . U
H2 H 0.441(3) 0.0500(12) 0.604(4) 0.02(6) Uiso 1 d . . D .


_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 Cl5 2.714(5) . ?
Cu1 O1 1.85(2) . ?
Cu1 O2 1.876(19) . ?
Cu1 O6 1.996(13) . ?
Cu1 O4 1.997(14) . ?
Cu3 Cu2 2.846(3) . ?
Cu3 Cl5 2.568(9) . ?
Cu3 O1 1.970(15) . ?
Cu3 O2 1.962(13) 2_554 ?
Cu3 O3 1.934(15) . ?
Cu3 N5 1.987(18) . ?
Cu4 Cl 2.217(7) . ?
Cu4 O1 1.940(15) . ?
Cu4 N6 1.996(17) . ?
Cu4 N3 2.001(16) . ?
Cu2 O1 1.941(15) . ?
Cu2 O2 1.982(14) 2_554 ?
Cu2 O5 1.929(13) . ?
Cu2 N2 2.027(15) . ?
O2 Cu3 1.962(13) 2 ?
O2 Cu2 1.982(14) 2 ?
O6 C16 1.26(3) 2 ?
O5 C16 1.31(3) . ?
N4 C12 1.44(3) 2_455 ?
N4 C4 1.38(3) . ?
N4 C3 1.34(3) . ?
N6 C4 1.31(3) . ?
N6 N5 1.37(3) . ?
C15 C14 1.38(3) . ?
C15 C17 1.41(4) . ?
C15 C16 1.48(3) . ?
O4 C9 1.24(3) 2 ?
C8 C9 1.51(3) . ?
C8 C7 1.34(3) . ?
C8 C10 1.38(4) . ?
C14 C13 1.37(3) . ?
O3 C9 1.29(2) . ?
C12 N4 1.44(3) 2_654 ?
C12 C18 1.38(4) . ?
C12 C13 1.39(4) . ?
C17 C18 1.35(3) . ?
N1 C2 1.36(3) . ?
N1 C5 1.45(2) 3 ?
N1 C1 1.32(3) . ?
C16 O6 1.26(3) 2_554 ?
C9 O4 1.24(3) 2_554 ?
N3 C2 1.30(3) . ?
N3 N2 1.37(2) . ?
C7 C6 1.36(3) . ?
N5 C3 1.29(3) . ?
C5 N1 1.45(2) 3_445 ?
C5 C6 1.35(3) . ?
C5 C11 1.39(4) . ?
C1 N2 1.28(3) . ?
C10 C11 1.36(3) . ?
F3 B1 1.35(5) . ?
F4 B1 1.28(5) . ?
F1 B1 1.41(5) . ?
F2 B1 1.52(6) . ?

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 Cl5 88.9(5) . . ?
O1 Cu1 O2 170.0(6) . . ?
O1 Cu1 O6 88.6(7) . . ?
O1 Cu1 O4 89.0(7) . . ?
O2 Cu1 Cl5 81.2(4) . . ?
O2 Cu1 O6 94.6(7) . . ?
O2 Cu1 O4 94.7(7) . . ?
O6 Cu1 Cl5 101.4(5) . . ?
O6 Cu1 O4 139.5(6) . . ?
O4 Cu1 Cl5 119.0(4) . . ?
Cl5 Cu3 Cu2 107.96(17) . . ?
O1 Cu3 Cu2 42.9(4) . . ?
O1 Cu3 Cl5 90.8(6) . . ?
O1 Cu3 N5 88.8(7) . . ?
O2 Cu3 Cu2 44.1(4) 2_554 . ?
O2 Cu3 Cl5 101.2(5) 2_554 . ?
O2 Cu3 O1 85.1(6) 2_554 . ?
O2 Cu3 N5 164.5(8) 2_554 . ?
O3 Cu3 Cu2 139.0(4) . . ?
O3 Cu3 Cl5 91.4(6) . . ?
O3 Cu3 O1 176.0(7) . . ?
O3 Cu3 O2 97.7(6) . 2_554 ?
O3 Cu3 N5 87.7(7) . . ?
N5 Cu3 Cu2 125.4(5) . . ?
N5 Cu3 Cl5 93.1(7) . . ?
O1 Cu4 Cl 177.6(5) . . ?
O1 Cu4 N6 89.8(7) . . ?
O1 Cu4 N3 85.2(6) . . ?
N6 Cu4 Cl 92.6(6) . . ?
N6 Cu4 N3 174.8(8) . . ?
N3 Cu4 Cl 92.4(5) . . ?
O1 Cu2 Cu3 43.7(4) . . ?
O1 Cu2 O2 85.3(6) . 2_554 ?
O1 Cu2 N2 88.5(6) . . ?
O2 Cu2 Cu3 43.5(4) 2_554 . ?
O2 Cu2 N2 167.5(7) 2_554 . ?
O5 Cu2 Cu3 137.9(5) . . ?
O5 Cu2 O1 171.5(8) . . ?
O5 Cu2 O2 94.7(6) . 2_554 ?
O5 Cu2 N2 93.0(7) . . ?
N2 Cu2 Cu3 127.2(4) . . ?
Cu3 Cl5 Cu1 71.85(17) . . ?
Cu1 O1 Cu3 108.4(8) . . ?
Cu1 O1 Cu4 116.3(8) . . ?
Cu1 O1 Cu2 112.2(8) . . ?
Cu4 O1 Cu3 111.5(8) . . ?
Cu4 O1 Cu2 112.6(8) . . ?
Cu2 O1 Cu3 93.4(7) . . ?
Cu1 O2 Cu3 106.7(7) . 2 ?
Cu1 O2 Cu2 108.2(7) . 2 ?
Cu3 O2 Cu2 92.4(6) 2 2 ?
C16 O6 Cu1 131.7(16) 2 . ?
C16 O5 Cu2 127.0(14) . . ?
C4 N4 C12 129.0(19) . 2_455 ?
C3 N4 C12 126.5(18) . 2_455 ?
C3 N4 C4 104.4(18) . . ?
C4 N6 Cu4 136.3(16) . . ?
C4 N6 N5 106.9(16) . . ?
N5 N6 Cu4 116.6(11) . . ?
C14 C15 C17 119(2) . . ?
C14 C15 C16 122(2) . . ?
C17 C15 C16 119(2) . . ?
C9 O4 Cu1 124.7(14) 2 . ?
C7 C8 C9 122(2) . . ?
C7 C8 C10 119(2) . . ?
C10 C8 C9 119(2) . . ?
C13 C14 C15 122(2) . . ?
C9 O3 Cu3 128.0(13) . . ?
C18 C12 N4 123(2) . 2_654 ?
C18 C12 C13 120(2) . . ?
C13 C12 N4 117(2) . 2_654 ?
C18 C17 C15 118(2) . . ?
C2 N1 C5 124.3(18) . 3 ?
C1 N1 C2 107.0(19) . . ?
C1 N1 C5 128.6(17) . 3 ?
O6 C16 O5 124.3(19) 2_554 . ?
O6 C16 C15 120(2) 2_554 . ?
O5 C16 C15 116(2) . . ?
O4 C9 C8 117.7(18) 2_554 . ?
O4 C9 O3 127.3(19) 2_554 . ?
O3 C9 C8 115.0(19) . . ?
C2 N3 Cu4 131.6(14) . . ?
C2 N3 N2 107.2(15) . . ?
N2 N3 Cu4 120.5(12) . . ?
C8 C7 C6 122(2) . . ?
C17 C18 C12 122(2) . . ?
N6 C4 N4 109.4(19) . . ?
N6 N5 Cu3 119.2(12) . . ?
C3 N5 Cu3 132.5(16) . . ?
C3 N5 N6 108.1(17) . . ?
N5 C3 N4 111(2) . . ?
N3 C2 N1 107.9(19) . . ?
C6 C5 N1 121(2) . 3_445 ?
C6 C5 C11 120.1(19) . . ?
C11 C5 N1 118.8(19) . 3_445 ?
N2 C1 N1 109(2) . . ?
C14 C13 C12 118(2) . . ?
C5 C6 C7 120(2) . . ?
C11 C10 C8 121(3) . . ?
N3 N2 Cu2 114.1(11) . . ?
C1 N2 Cu2 137.2(15) . . ?
C1 N2 N3 108.5(16) . . ?
C10 C11 C5 119(3) . . ?
F3 B1 F1 112(3) . . ?
F3 B1 F2 109(4) . . ?
F4 B1 F3 116(4) . . ?
F4 B1 F1 109(4) . . ?
F4 B1 F2 106(4) . . ?
F1 B1 F2 104(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.559
# SQUEEZE RESULTS (Version =  30118)
# 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 0.067 0.250 0.120 518 200 ' '
2 0.516 0.750 0.170 518 200 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
