# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_dc_100k_sq_sqd
_database_code_depnum_ccdc_archive 'CCDC 2128529'
loop_
_audit_author_name
_audit_author_address
'Ilia Kochetygov'
;EPFL
Switzerland
;

_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 Cu N2 O5, B F4'
_chemical_formula_sum            'C19 H14 B Cu F4 N2 O5'
_chemical_formula_weight         500.67
_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 0.0030 0.0010 '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 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3490 1.2120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0166 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.6391(5)
_cell_length_b                   33.5424(9)
_cell_length_c                   11.4021(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.155(8)
_cell_angle_gamma                90
_cell_volume                     2438.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.550
_cell_measurement_theta_min      0.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2689
_diffrn_reflns_av_unetI/netI     0.1810
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.665
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22331
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        24.328
_diffrn_reflns_theta_max         32.550
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6866
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4510
_reflns_number_total             5858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2403




# start Validation Reply Form
_vrf_RINTA01_dc_100k_sq_sqd      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: During integration, the high-angle data was not omitted and due to
its lower I/sigma Rint value increased
;
_vrf_PLAT020_dc_100k_sq_sqd      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.269 Report
RESPONSE: During integration, the high-angle data was not omitted and due to
its lower I/sigma Rint value increased
;
_vrf_PLAT029_dc_100k_sq_sqd      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.905 Why?  
RESPONSE: synchrotron goniometer had only one axis of rotation
;
_vrf_PLAT213_dc_100k_sq_sqd      
;
PROBLEM: Atom Cu02            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Artifact due to incomplete data/small fraction of twinning
;
_vrf_PLAT230_dc_100k_sq_sqd      
;
PROBLEM: Hirshfeld Test Diff for    O004     --C00Z     .       15.3 s.u.  
RESPONSE: A dangling EtOH molecule is disordered
;
_vrf_PLAT241_dc_100k_sq_sqd      
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of       C00Z Check   
RESPONSE: A dangling EtOH molecule is disordered
;
_vrf_PLAT250_dc_100k_sq_sqd      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.8 Note  
RESPONSE: Artifact due to incomplete data
;
_vrf_PLAT601_dc_100k_sq_sqd      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        128 Ang**3
RESPONSE: Material is porous
;
_vrf_PLAT911_dc_100k_sq_sqd      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        616 Report
RESPONSE: synchrotron goniometer had only one axis of rotation 
;
# end Validation Reply Form









_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9893(6)
 0.0107(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O004-H004
 0.85 with sigma of 0.01
 Cu01-H004
 2.507657 with sigma of 0.02
 C00Z-H004
 1.868184 with sigma of 0.02
4. Others
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F7)=Sof(F8)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(B3)=FVAR(1)
 Sof(H00L)=Sof(H00R)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(2)
 Sof(C00X)=Sof(H00F)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(H00J)=FVAR(2)
5.a Free rotating group:
 B1(F1,F2,F7,F8)
5.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00H(H00D,H00E), C00Z(H00I,H00J), C00Z(H00L,H00R)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T)
5.d Idealised Me refined as rotating group:
 C00X(H00F,H00G,H00H), C4(H4A,H4B,H4C)
;
_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 0.500000 0.0312(2) Uani 1 2 d DS T P . .
Cu02 Cu 1.000000 0.500000 0.500000 0.0307(2) Uani 1 2 d S T P . .
O003 O 0.6134(4) 0.55017(5) 0.5720(2) 0.0346(5) Uani 1 1 d . . . . .
O004 O 0.6296(4) 0.50706(6) 0.3695(2) 0.0361(5) Uani 1 1 d D . . . .
H004 H 0.698(6) 0.5280(7) 0.361(2) 0.054 Uiso 1 1 d DR . . . .
O005 O 0.9626(4) 0.54279(5) 0.6051(2) 0.0376(5) Uani 1 1 d . . . . .
O007 O 0.6080(4) 0.96024(5) 0.9055(2) 0.0400(5) Uani 1 1 d . . . . .
N008 N 0.9612(4) 0.72252(6) 0.7711(2) 0.0311(5) Uani 1 1 d . . . . .
N009 N 0.9125(4) 0.78558(6) 0.8085(2) 0.0308(5) Uani 1 1 d . . . . .
O00A O 0.3012(4) 0.92894(7) 0.8314(3) 0.0494(7) Uani 1 1 d . . . . .
C00B C 0.8306(5) 0.75264(6) 0.7538(3) 0.0295(6) Uani 1 1 d . . . . .
H00B H 0.691817 0.750797 0.706787 0.035 Uiso 1 1 calc R . . . .
C00D C 0.9140(5) 0.68299(7) 0.7278(3) 0.0313(6) Uani 1 1 d . . . . .
C00E C 1.1328(5) 0.77846(7) 0.8774(3) 0.0339(6) Uani 1 1 d . . . . .
H00A H 1.153475 0.782207 0.964329 0.041 Uiso 1 1 calc R . . . .
H00C H 1.226692 0.796063 0.850200 0.041 Uiso 1 1 calc R . . . .
C00F C 0.8001(5) 0.56249(6) 0.6059(3) 0.0308(6) Uani 1 1 d . . . . .
C00G C 0.6091(6) 0.89353(7) 0.8344(3) 0.0361(7) Uani 1 1 d . . . . .
C00H C 1.1676(5) 0.73477(7) 0.8478(3) 0.0369(7) Uani 1 1 d . . . . .
H00D H 1.273111 0.732559 0.803959 0.044 Uiso 1 1 calc R . . . .
H00E H 1.210077 0.718827 0.921554 0.044 Uiso 1 1 calc R . . . .
C00I C 0.8379(5) 0.60467(7) 0.6506(3) 0.0319(6) Uani 1 1 d . . . . .
C00J C 0.8071(5) 0.82212(7) 0.8116(3) 0.0311(6) Uani 1 1 d . . . . .
C00K C 0.6781(6) 0.62779(8) 0.6700(3) 0.0397(7) Uani 1 1 d . . . . .
H00K H 0.543998 0.617199 0.655971 0.048 Uiso 1 1 calc R . . . .
C00L C 0.4974(5) 0.93018(7) 0.8573(3) 0.0337(7) Uani 1 1 d . . . . .
C00M C 0.8215(6) 0.89097(8) 0.8702(4) 0.0448(9) Uani 1 1 d . . . . .
H00M H 0.900368 0.913435 0.901350 0.054 Uiso 1 1 calc R . . . .
C00N C 0.9237(6) 0.85525(8) 0.8610(4) 0.0454(8) Uani 1 1 d . . . . .
H00N H 1.069211 0.853742 0.887997 0.054 Uiso 1 1 calc R . . . .
C00O C 0.7173(6) 0.66688(8) 0.7104(3) 0.0391(7) Uani 1 1 d . . . . .
H00O H 0.610481 0.682162 0.725638 0.047 Uiso 1 1 calc R . . . .
C00P C 0.5921(6) 0.82498(9) 0.7696(4) 0.0464(9) Uani 1 1 d . . . . .
H00P H 0.513472 0.803018 0.733495 0.056 Uiso 1 1 calc R . . . .
C00Q C 0.4925(6) 0.86045(8) 0.7811(4) 0.0490(9) Uani 1 1 d . . . . .
H00Q H 0.347164 0.862180 0.753019 0.059 Uiso 1 1 calc R . . . .
C00S C 1.0342(6) 0.62068(9) 0.6682(4) 0.0537(10) Uani 1 1 d . . . . .
H00S H 1.141883 0.605186 0.654930 0.064 Uiso 1 1 calc R . . . .
C00T C 1.0725(6) 0.66019(9) 0.7061(5) 0.0569(11) Uani 1 1 d . . . . .
H00T H 1.205045 0.671142 0.716800 0.068 Uiso 1 1 calc R . . . .
C00X C 0.5033(19) 0.4607(4) 0.1738(9) 0.103(5) Uani 0.602(14) 1 d . . . A 3
H00F H 0.496363 0.435823 0.214409 0.155 Uiso 0.602(14) 1 calc GR . . A 3
H00G H 0.596928 0.458003 0.123543 0.155 Uiso 0.602(14) 1 calc GR . . A 3
H00H H 0.365996 0.467637 0.123803 0.155 Uiso 0.602(14) 1 calc GR . . A 3
C00Z C 0.5708(16) 0.4880(2) 0.2536(9) 0.120(3) Uani 1 1 d D . . . .
H00I H 0.477963 0.508932 0.210986 0.143 Uiso 0.602(14) 1 calc R . . A 3
H00J H 0.700548 0.493196 0.232930 0.143 Uiso 0.602(14) 1 calc R . . A 3
H00L H 0.563949 0.459466 0.265103 0.143 Uiso 0.398(14) 1 calc R . . A 4
H00R H 0.676967 0.493122 0.211784 0.143 Uiso 0.398(14) 1 calc R . . A 4
F3 F 0.8908(9) 0.7512(2) 1.0751(6) 0.0542(16) Uani 0.553(7) 1 d . . . B 1
F4 F 0.5477(8) 0.76975(14) 1.0240(5) 0.0578(14) Uani 0.553(7) 1 d . . . B 1
F5 F 0.6470(8) 0.72048(15) 0.9180(4) 0.0564(14) Uani 0.553(7) 1 d . . . B 1
F6 F 0.6476(17) 0.7110(3) 1.1172(10) 0.066(2) Uani 0.553(7) 1 d . . . B 1
B1 B 0.7336(8) 0.73562(13) 1.0385(4) 0.071(11) Uani 0.447(7) 1 d . . . B 2
F1 F 0.6137(12) 0.7150(2) 1.1026(6) 0.047(3) Uani 0.447(7) 1 d G . . B 2
F2 F 0.8588(11) 0.76411(18) 1.1153(6) 0.068(2) Uani 0.447(7) 1 d G . . B 2
F7 F 0.8620(11) 0.70857(18) 0.9991(6) 0.088(3) Uani 0.447(7) 1 d G . . B 2
F8 F 0.5997(8) 0.7547(2) 0.9371(6) 0.079(3) Uani 0.447(7) 1 d G . . B 2
B3 B 0.684(3) 0.7382(3) 1.0332(8) 0.036(2) Uani 0.553(7) 1 d . . . B 1
C4 C 0.361(3) 0.5026(4) 0.1755(11) 0.069(4) Uani 0.398(14) 1 d . . . A 4
H4A H 0.256458 0.498410 0.217809 0.103 Uiso 0.398(14) 1 calc GR . . A 4
H4B H 0.323500 0.488204 0.099844 0.103 Uiso 0.398(14) 1 calc GR . . A 4
H4C H 0.370134 0.530563 0.159317 0.103 Uiso 0.398(14) 1 calc GR . . A 4


_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 O003 1.9310(17) . ?
Cu01 O003 1.9311(17) 3_666 ?
Cu01 O004 1.929(2) 3_666 ?
Cu01 O004 1.929(2) . ?
Cu02 O005 1.9297(19) 3_766 ?
Cu02 O005 1.9296(19) . ?
Cu02 O007 1.970(2) 4_675 ?
Cu02 O007 1.970(2) 2_646 ?
O003 C00F 1.261(4) . ?
O004 H004 0.855(9) . ?
O004 C00Z 1.421(10) . ?
O005 C00F 1.267(4) . ?
O007 C00L 1.278(3) . ?
N008 C00B 1.310(3) . ?
N008 C00D 1.419(3) . ?
N008 C00H 1.464(4) . ?
N009 C00B 1.310(3) . ?
N009 C00E 1.475(4) . ?
N009 C00J 1.417(3) . ?
O00A C00L 1.254(5) . ?
C00B H00B 0.9300 . ?
C00D C00O 1.375(5) . ?
C00D C00T 1.377(4) . ?
C00E H00A 0.9700 . ?
C00E H00C 0.9700 . ?
C00E C00H 1.536(3) . ?
C00F C00I 1.501(3) . ?
C00G C00L 1.496(4) . ?
C00G C00M 1.357(6) . ?
C00G C00Q 1.392(4) . ?
C00H H00D 0.9700 . ?
C00H H00E 0.9700 . ?
C00I C00K 1.381(4) . ?
C00I C00S 1.372(5) . ?
C00J C00N 1.382(4) . ?
C00J C00P 1.377(5) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.390(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.395(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.385(4) . ?
C00Q H00Q 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.395(4) . ?
C00T H00T 0.9300 . ?
C00X H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00X C00Z 1.283(11) . ?
C00Z H00I 0.9700 . ?
C00Z H00J 0.9700 . ?
C00Z H00L 0.9700 . ?
C00Z H00R 0.9700 . ?
C00Z C4 1.510(17) . ?
F3 B3 1.390(14) . ?
F4 B3 1.379(17) . ?
F5 B3 1.399(10) . ?
F6 B3 1.392(11) . ?
B1 F1 1.4034 . ?
B1 F2 1.4019 . ?
B1 F7 1.4021 . ?
B1 F8 1.4026 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
O003 Cu01 O003 180.0 . 3_666 ?
O004 Cu01 O003 90.90(9) 3_666 3_666 ?
O004 Cu01 O003 89.10(9) 3_666 . ?
O004 Cu01 O003 90.90(9) . . ?
O004 Cu01 O003 89.10(9) . 3_666 ?
O004 Cu01 O004 180.0 3_666 . ?
O005 Cu02 O005 180.0 . 3_766 ?
O005 Cu02 O007 88.01(10) 3_766 2_646 ?
O005 Cu02 O007 91.99(10) . 2_646 ?
O005 Cu02 O007 91.99(10) 3_766 4_675 ?
O005 Cu02 O007 88.01(10) . 4_675 ?
O007 Cu02 O007 180.00(8) 4_675 2_646 ?
C00F O003 Cu01 130.54(17) . . ?
Cu01 O004 H004 123.5(14) . . ?
C00Z O004 Cu01 126.6(4) . . ?
C00Z O004 H004 106.2(14) . . ?
C00F O005 Cu02 130.5(2) . . ?
C00L O007 Cu02 121.1(2) . 2_656 ?
C00B N008 C00D 126.5(3) . . ?
C00B N008 C00H 110.1(2) . . ?
C00D N008 C00H 123.3(2) . . ?
C00B N009 C00E 109.6(2) . . ?
C00B N009 C00J 126.8(3) . . ?
C00J N009 C00E 123.4(2) . . ?
N008 C00B N009 114.1(3) . . ?
N008 C00B H00B 122.9 . . ?
N009 C00B H00B 122.9 . . ?
C00O C00D N008 121.7(3) . . ?
C00O C00D C00T 119.9(2) . . ?
C00T C00D N008 118.4(3) . . ?
N009 C00E H00A 111.2 . . ?
N009 C00E H00C 111.2 . . ?
N009 C00E C00H 103.0(2) . . ?
H00A C00E H00C 109.1 . . ?
C00H C00E H00A 111.2 . . ?
C00H C00E H00C 111.2 . . ?
O003 C00F O005 126.4(2) . . ?
O003 C00F C00I 118.1(2) . . ?
O005 C00F C00I 115.6(3) . . ?
C00M C00G C00L 121.6(3) . . ?
C00M C00G C00Q 119.1(3) . . ?
C00Q C00G C00L 119.3(3) . . ?
N008 C00H C00E 103.1(2) . . ?
N008 C00H H00D 111.2 . . ?
N008 C00H H00E 111.2 . . ?
C00E C00H H00D 111.2 . . ?
C00E C00H H00E 111.2 . . ?
H00D C00H H00E 109.1 . . ?
C00K C00I C00F 121.4(3) . . ?
C00S C00I C00F 118.8(3) . . ?
C00S C00I C00K 119.8(2) . . ?
C00N C00J N009 118.8(3) . . ?
C00P C00J N009 121.5(2) . . ?
C00P C00J C00N 119.7(3) . . ?
C00I C00K H00K 120.0 . . ?
C00I C00K C00O 120.1(3) . . ?
C00O C00K H00K 120.0 . . ?
O007 C00L C00G 118.1(3) . . ?
O00A C00L O007 124.2(3) . . ?
O00A C00L C00G 117.7(2) . . ?
C00G C00M H00M 119.4 . . ?
C00G C00M C00N 121.2(3) . . ?
C00N C00M H00M 119.4 . . ?
C00J C00N C00M 119.5(3) . . ?
C00J C00N H00N 120.3 . . ?
C00M C00N H00N 120.3 . . ?
C00D C00O C00K 120.1(3) . . ?
C00D C00O H00O 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C00J C00P H00P 119.9 . . ?
C00J C00P C00Q 120.2(3) . . ?
C00Q C00P H00P 119.9 . . ?
C00G C00Q H00Q 119.9 . . ?
C00P C00Q C00G 120.3(4) . . ?
C00P C00Q H00Q 119.9 . . ?
C00I C00S H00S 120.0 . . ?
C00I C00S C00T 120.1(3) . . ?
C00T C00S H00S 120.0 . . ?
C00D C00T C00S 120.0(3) . . ?
C00D C00T H00T 120.0 . . ?
C00S C00T H00T 120.0 . . ?
H00F C00X H00G 109.5 . . ?
H00F C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00Z C00X H00F 109.5 . . ?
C00Z C00X H00G 109.5 . . ?
C00Z C00X H00H 109.5 . . ?
O004 C00Z H00I 96.5 . . ?
O004 C00Z H00J 96.5 . . ?
O004 C00Z H00L 109.2 . . ?
O004 C00Z H00R 109.2 . . ?
O004 C00Z C4 111.9(8) . . ?
C00X C00Z O004 158.9(10) . . ?
C00X C00Z H00I 96.5 . . ?
C00X C00Z H00J 96.5 . . ?
H00I C00Z H00J 103.4 . . ?
H00L C00Z H00R 107.9 . . ?
C4 C00Z H00L 109.2 . . ?
C4 C00Z H00R 109.2 . . ?
F2 B1 F1 109.5 . . ?
F2 B1 F7 109.5 . . ?
F2 B1 F8 109.4 . . ?
F7 B1 F1 109.4 . . ?
F7 B1 F8 109.5 . . ?
F8 B1 F1 109.5 . . ?
F3 B3 F5 110.8(12) . . ?
F3 B3 F6 108.4(10) . . ?
F4 B3 F3 110.5(6) . . ?
F4 B3 F5 108.2(9) . . ?
F4 B3 F6 108.5(12) . . ?
F6 B3 F5 110.4(7) . . ?
C00Z C4 H4A 109.5 . . ?
C00Z C4 H4B 109.5 . . ?
C00Z C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O003 C00F O005 -3.6(5) . . . . ?
Cu01 O003 C00F C00I 175.48(19) . . . . ?
Cu01 O004 C00Z C00X -34(3) . . . . ?
Cu01 O004 C00Z C4 69.3(9) . . . . ?
Cu02 O005 C00F O003 29.2(4) . . . . ?
Cu02 O005 C00F C00I -149.9(2) . . . . ?
Cu02 O007 C00L O00A 23.1(4) 2_656 . . . ?
Cu02 O007 C00L C00G -154.5(2) 2_656 . . . ?
O003 C00F C00I C00K 8.7(4) . . . . ?
O003 C00F C00I C00S -169.1(3) . . . . ?
O005 C00F C00I C00K -172.1(3) . . . . ?
O005 C00F C00I C00S 10.1(4) . . . . ?
N008 C00D C00O C00K -178.8(3) . . . . ?
N008 C00D C00T C00S 177.4(4) . . . . ?
N009 C00E C00H N008 -2.5(3) . . . . ?
N009 C00J C00N C00M -177.0(3) . . . . ?
N009 C00J C00P C00Q 175.9(3) . . . . ?
C00B N008 C00D C00O -29.7(5) . . . . ?
C00B N008 C00D C00T 152.1(4) . . . . ?
C00B N008 C00H C00E 2.0(3) . . . . ?
C00B N009 C00E C00H 2.3(3) . . . . ?
C00B N009 C00J C00N -172.1(3) . . . . ?
C00B N009 C00J C00P 9.5(5) . . . . ?
C00D N008 C00B N009 177.1(3) . . . . ?
C00D N008 C00H C00E -175.8(3) . . . . ?
C00E N009 C00B N008 -1.2(4) . . . . ?
C00E N009 C00J C00N 13.3(4) . . . . ?
C00E N009 C00J C00P -165.0(3) . . . . ?
C00F C00I C00K C00O -179.5(3) . . . . ?
C00F C00I C00S C00T 178.1(4) . . . . ?
C00G C00M C00N C00J 1.8(6) . . . . ?
C00H N008 C00B N009 -0.6(4) . . . . ?
C00H N008 C00D C00O 147.7(3) . . . . ?
C00H N008 C00D C00T -30.6(5) . . . . ?
C00I C00K C00O C00D 1.9(5) . . . . ?
C00I C00S C00T C00D 1.0(7) . . . . ?
C00J N009 C00B N008 -176.4(3) . . . . ?
C00J N009 C00E C00H 177.7(3) . . . . ?
C00J C00P C00Q C00G 0.4(6) . . . . ?
C00K C00I C00S C00T 0.2(6) . . . . ?
C00L C00G C00M C00N 172.7(3) . . . . ?
C00L C00G C00Q C00P -173.8(4) . . . . ?
C00M C00G C00L O007 4.1(5) . . . . ?
C00M C00G C00L O00A -173.8(3) . . . . ?
C00M C00G C00Q C00P 2.7(6) . . . . ?
C00N C00J C00P C00Q -2.5(6) . . . . ?
C00O C00D C00T C00S -0.9(6) . . . . ?
C00P C00J C00N C00M 1.4(6) . . . . ?
C00Q C00G C00L O007 -179.5(3) . . . . ?
C00Q C00G C00L O00A 2.7(5) . . . . ?
C00Q C00G C00M C00N -3.8(6) . . . . ?
C00S C00I C00K C00O -1.7(5) . . . . ?
C00T C00D C00O C00K -0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9893(6)
2 0.0107(6)



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

data_cu_sp5_bf4_a_etoh_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2128530'
loop_
_audit_author_name
_audit_author_address
'Ilia Kochetygov'
;EPFL
Switzerland
;

_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.08(C204 H156 Cu12 N24 O48), B F4'
_chemical_formula_sum            'C17 H13 B Cu F4 N2 O4'
_chemical_formula_weight         459.64
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.932(3)
_cell_length_b                   31.562(5)
_cell_length_c                   14.861(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.450(6)
_cell_angle_gamma                90
_cell_volume                     6928(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.424
_cell_measurement_theta_min      0.001
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79663
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.424
_diffrn_reflns_theta_max         23.424
_diffrn_reflns_theta_min         0.645
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5601
_reflns_number_total             9973
_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.
;


# start Validation Reply Form
_vrf_RINTA01_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to disordered solvent in the pore and a slight decrease in crystal
 quality upon activation
;
_vrf_THETM01_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to disordered solvent in the pore and a slight decrease in crystal
 quality upon activation
;
_vrf_PLAT020_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.191 Report
RESPONSE: Due to disordered solvent in the pore and a slight decrease in crystal
 quality upon activation
;
_vrf_PLAT084_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: Disordered BF4- was not modeled completely
;
_vrf_PLAT250_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.4 Note  
RESPONSE: Despite one twin was found and corrected for, multiple twinning/rota
tional disorder is possible and might result in elongation of ADPs in one
 direction
;
_vrf_PLAT341_cu_sp5_bf4_a_etoh_0m_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01956 Ang.  
RESPONSE: Due to disordered solvent in the pore and a slight decrease in crystal
 quality upon activation
;
# end Validation Reply Form
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9973
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.2099
_refine_ls_R_factor_gt           0.1261
_refine_ls_restrained_S_all      1.485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3637
_refine_ls_wR_factor_ref         0.4251
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9327(17)
 0.0673(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid bond restraints
 B02B, F008, F00M, F00O, F017
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O007, O00A, C01C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu01, Cu03
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O005, O00A, O00D, Cu02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O007 \\sim O00A \\sim C01C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C01I \\sim C01G: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Cu02 \\sim O005: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O00T \\sim O00F \\sim Cu03: within 2.6A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(Cu01) \\sim Ueq, Uanis(Cu03) \\sim Ueq, Uanis(Cu02) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
Uanis(C00Q) = Uanis(C01A) = Uanis(C00Y) = Uanis(C015) = Uanis(C01B) =
Uanis(C022)
Uanis(C018) = Uanis(C026)
Uanis(O006) = Uanis(O00P) = Uanis(C01O)
Uanis(C026) = Uanis(C018) = Uanis(N00E) = Uanis(N00L) = Uanis(C00W)
Uanis(O007) = Uanis(O00A) = Uanis(C01C) = Uanis(C01W) = Uanis(C01E) =
Uanis(C01P) = Uanis(C014) = Uanis(C01K) = Uanis(C021)
Uanis(O005) = Uanis(O00D) = Uanis(C01Y)
Uanis(C011) = Uanis(C2) = Uanis(C1) = Uanis(C01S) = Uanis(C00U) = Uanis(C01H) =
Uanis(C00S) = Uanis(O00C) = Uanis(O00F)
Uanis(O009) = Uanis(O00H) = Uanis(C01V)
Uanis(C010) = Uanis(C01I) = Uanis(C01M) = Uanis(C01R) = Uanis(C01Z) =
Uanis(C02A)
Uanis(N00J) = Uanis(C01F) = Uanis(C01L) = Uanis(N00K) = Uanis(C00Z)
Uanis(N00L) = Uanis(C00W) = Uanis(N00E) = Uanis(C018) = Uanis(C026)
Uanis(C01X) = Uanis(C025) = Uanis(C013) = Uanis(C00X) = Uanis(C020) =
Uanis(C029)
Uanis(Cu01) = Uanis(Cu03)
Uanis(Cu02) = Uanis(Cu03)
5. Rigid body (RIGU) restrains
 C00U, C011, C1, C01H, C01S, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00B, N00N, C01J, C01T, C024
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Q, C00Y, C015, C01A, C01B, C022
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C010, C01I, C01M, C01R, C01Z, C02A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00E, N00L, C00W, C018, C026
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00X, C013, C01X, C020, C025, C029
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C014, C01E, C01K, C01P, C01W, C021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01F, C01L, N00K, C00Z, N00J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C019, C01N, C01Q, C01U, C023, C028
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O007, O00A, C01C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O005, O00D, C01Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O006, O00P, C01O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00I, O00T, C01G, O00F, C00S, O00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00C, C00S, O00F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, B2, F3, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N00E, C00X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C010, N00L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu02, O005
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Cu03, O00F
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
6.a Free rotating group:
 B2(F3,F4,F5,F6)
6.b Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01F(H01E,H01F), C01L(H01G,H01I), C01T(H01K,H01L), C024(H02A,
 H02B), C026(H02C,H02D)
6.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014), C019(H019),
 C01A(H01C), C01B(H01D), C01H(H01H), C01J(H01J), C01M(H01M), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01W(H01W), C01X(H01X),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C025(H025), C2(H2), C028(H028),
  C029(H029), C02A(H02E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.58864(11) 0.48525(5) 0.06664(13) 0.0166(4) Uani 1 1 d . U . . .
Cu02 Cu 0.91801(11) 1.01426(5) 0.48566(13) 0.0166(4) Uani 1 1 d . U . . .
Cu03 Cu 0.75398(11) 0.51291(5) 0.08794(13) 0.0166(4) Uani 1 1 d . U . . .
F004 F 1.0936(6) 0.7528(3) 0.2440(8) 0.041(3) Uani 1 1 d . . . . .
O005 O 0.8877(6) 0.9737(3) 0.3877(8) 0.0202(14) Uani 1 1 d . U . . .
O006 O 0.7804(6) 0.0333(3) 0.5046(7) 0.0175(16) Uani 1 1 d . U . . .
O007 O 1.0371(6) 0.5555(3) 0.0951(7) 0.0188(11) Uani 1 1 d . U . . .
F008 F 0.7702(6) 0.7466(3) 0.3561(9) 0.052(3) Uani 1 1 d . U . . .
O009 O 0.5535(6) 0.9687(3) 0.4770(8) 0.0199(16) Uani 1 1 d . . . . .
O00A O 0.8945(6) 0.5325(3) 0.0686(7) 0.0188(11) Uani 1 1 d . U . . .
N00B N 0.8287(8) 0.2312(3) 0.4427(9) 0.017(3) Uani 1 1 d . U . . .
O00C O 0.6335(7) 0.4453(3) 0.1612(8) 0.0214(10) Uani 1 1 d . U . . .
O00D O 1.0305(6) 0.9513(3) 0.4090(8) 0.0202(14) Uani 1 1 d . U . . .
N00E N 0.5129(9) 0.7715(3) 0.3863(10) 0.0239(15) Uani 1 1 d . U . . .
O00F O 0.7738(7) 0.4717(3) 0.1866(8) 0.0214(10) Uani 1 1 d . U . . .
F00G F 1.2408(7) 0.7329(4) 0.2612(8) 0.055(3) Uani 1 1 d . . . . .
O00H O 0.6991(6) 0.9499(3) 0.4833(8) 0.0199(16) Uani 1 1 d . . . . .
O00I O 0.5718(7) 0.5278(3) 0.1577(8) 0.025(3) Uani 1 1 d . U . . .
N00J N 0.8368(8) 0.7275(4) 0.1614(10) 0.0236(17) Uani 1 1 d . U . . .
N00K N 0.8392(8) 0.7953(4) 0.1929(10) 0.0236(17) Uani 1 1 d . U . . .
N00L N 0.5184(9) 0.7029(3) 0.3506(10) 0.0239(15) Uani 1 1 d . U . . .
F00M F 0.9174(7) 0.7296(4) 0.3702(9) 0.054(3) Uani 1 1 d . U . . .
N00N N 0.8274(8) 0.3004(4) 0.4086(10) 0.022(3) Uani 1 1 d . U . . .
F00O F 0.8698(9) 0.7826(4) 0.4485(10) 0.077(4) Uani 1 1 d . U . . .
O00P O 0.6357(6) 0.0533(3) 0.4777(7) 0.0175(16) Uani 1 1 d . U . . .
C00Q C 0.7986(10) 0.1880(4) 0.4460(12) 0.0195(16) Uani 1 1 d . U . . .
F00R F 1.1513(10) 0.7140(4) 0.3673(11) 0.078(4) Uani 1 1 d . . . . .
C00S C 0.7122(10) 0.4440(4) 0.1981(12) 0.0214(10) Uani 1 1 d . U . . .
O00T O 0.7147(7) 0.5540(3) 0.1682(7) 0.0203(17) Uani 1 1 d . U . . .
C00U C 0.7417(10) 0.4091(4) 0.2607(12) 0.0214(10) Uani 1 1 d . U . . .
B2 B 0.5104(5) 0.7656(3) 0.1248(8) 0.072(6) Uani 1 1 d . U . A 2
F3 F 0.5374(9) 0.7928(6) 0.1984(8) 0.158(8) Uani 1 1 d G U . A 2
F4 F 0.4165(5) 0.7688(5) 0.0986(11) 0.140(8) Uani 1 1 d G U . A 2
F5 F 0.5547(8) 0.7770(4) 0.0515(8) 0.084(4) Uani 1 1 d G U . A 2
F6 F 0.5328(11) 0.7237(4) 0.1505(15) 0.236(15) Uani 1 1 d G U . A 2
C00W C 0.5678(11) 0.7388(4) 0.3650(12) 0.0239(15) Uani 1 1 d . U . . .
H00W H 0.630568 0.741225 0.361020 0.029 Uiso 1 1 calc R . . . .
C00X C 0.5420(10) 0.8136(4) 0.4034(12) 0.0207(15) Uani 1 1 d . U . . .
C00Y C 0.8364(10) 0.1176(4) 0.4901(11) 0.0195(16) Uani 1 1 d . U . . .
H00Y H 0.880224 0.097440 0.515327 0.023 Uiso 1 1 calc R . . . .
C00Z C 0.8868(10) 0.7600(4) 0.1969(12) 0.0236(17) Uani 1 1 d . U . . .
H00Z H 0.948959 0.758048 0.221946 0.028 Uiso 1 1 calc R . . . .
C010 C 0.5539(11) 0.6646(4) 0.3163(13) 0.0284(17) Uani 1 1 d . U . . .
C011 C 0.7050(10) 0.3424(4) 0.3224(11) 0.0214(10) Uani 1 1 d . U . . .
H011 H 0.661354 0.321452 0.330871 0.026 Uiso 1 1 calc R . . . .
C1 C 0.7953(10) 0.3380(4) 0.3631(12) 0.0214(10) Uani 1 1 d . U . . .
C013 C 0.5905(10) 0.8975(4) 0.4344(11) 0.0207(15) Uani 1 1 d . U . . .
C014 C 0.9523(10) 0.6706(4) 0.1930(11) 0.0188(11) Uani 1 1 d . U . . .
H014 H 0.990524 0.688644 0.233075 0.023 Uiso 1 1 calc R . . . .
C015 C 0.7474(9) 0.1043(4) 0.4595(11) 0.0195(16) Uani 1 1 d . U . . .
F016 F 1.1901(10) 0.7825(4) 0.3560(9) 0.079(4) Uani 1 1 d . . . . .
F017 F 0.8403(13) 0.7177(4) 0.4857(11) 0.105(6) Uani 1 1 d . U . . .
C018 C 0.4232(10) 0.7574(4) 0.3858(13) 0.0239(15) Uani 1 1 d . U . . .
H01A H 0.381139 0.773181 0.339909 0.029 Uiso 1 1 calc R . . . .
H01B H 0.404241 0.761546 0.446243 0.029 Uiso 1 1 calc R . . . .
C019 C 0.9863(11) 0.8772(5) 0.3132(12) 0.028(4) Uani 1 1 d . U . . .
H019 H 1.047857 0.881328 0.338523 0.033 Uiso 1 1 calc R . . . .
C01A C 0.8603(10) 0.1577(4) 0.4845(12) 0.0195(16) Uani 1 1 d . U . . .
H01C H 0.920592 0.166023 0.507097 0.023 Uiso 1 1 calc R . . . .
C01B C 0.7110(10) 0.1764(4) 0.4136(12) 0.0195(16) Uani 1 1 d . U . . .
H01D H 0.668451 0.196899 0.387412 0.023 Uiso 1 1 calc R . . . .
C01C C 0.9543(10) 0.5589(4) 0.0959(11) 0.0188(11) Uani 1 1 d . U . . .
C01E C 0.9260(10) 0.6033(4) 0.1246(11) 0.0188(11) Uani 1 1 d . U . . .
C01F C 0.7450(10) 0.7410(4) 0.1254(13) 0.0236(17) Uani 1 1 d . U . . .
H01E H 0.699586 0.724934 0.153826 0.028 Uiso 1 1 calc R . . . .
H01F H 0.732622 0.737091 0.058589 0.028 Uiso 1 1 calc R . . . .
C01G C 0.6357(10) 0.5548(4) 0.1849(11) 0.016(3) Uani 1 1 d . U . . .
C01H C 0.8294(10) 0.4059(4) 0.3079(11) 0.0214(10) Uani 1 1 d . U . . .
H01H H 0.870825 0.428630 0.305789 0.026 Uiso 1 1 calc R . . . .
C01I C 0.6073(11) 0.5928(4) 0.2356(13) 0.0284(17) Uani 1 1 d . U . . .
C01J C 0.7798(10) 0.2625(4) 0.4090(12) 0.022(4) Uani 1 1 d . U . . .
H01J H 0.717055 0.260054 0.386579 0.027 Uiso 1 1 calc R . . . .
C01K C 0.8682(10) 0.6850(4) 0.1514(11) 0.0188(11) Uani 1 1 d . U . . .
C01L C 0.7440(10) 0.7883(4) 0.1508(12) 0.0236(17) Uani 1 1 d . U . . .
H01G H 0.727662 0.806297 0.096294 0.028 Uiso 1 1 calc R . . . .
H01I H 0.701432 0.793928 0.194567 0.028 Uiso 1 1 calc R . . . .
C01M C 0.4899(11) 0.6328(4) 0.2907(13) 0.0284(17) Uani 1 1 d . U . . .
H01M H 0.428883 0.635702 0.301025 0.034 Uiso 1 1 calc R . . . .
C01N C 0.8359(11) 0.9050(4) 0.2770(13) 0.028(4) Uani 1 1 d . U . . .
H01N H 0.795002 0.928131 0.274410 0.033 Uiso 1 1 calc R . . . .
C01O C 0.7195(9) 0.0608(4) 0.4810(11) 0.0175(16) Uani 1 1 d . U . . .
C01P C 0.9802(10) 0.6297(4) 0.1755(11) 0.0188(11) Uani 1 1 d . U . . .
H01P H 1.039226 0.620606 0.200593 0.023 Uiso 1 1 calc R . . . .
C01Q C 0.8066(11) 0.8669(4) 0.2378(12) 0.025(4) Uani 1 1 d . U . . .
H01Q H 0.744792 0.862644 0.213424 0.030 Uiso 1 1 calc R . . . .
C01R C 0.5181(11) 0.5981(4) 0.2512(13) 0.0284(17) Uani 1 1 d . U . . .
H01R H 0.475539 0.576242 0.233007 0.034 Uiso 1 1 calc R . . . .
C01S C 0.8569(10) 0.3697(4) 0.3583(12) 0.0214(10) Uani 1 1 d . U . . .
H01S H 0.917202 0.367112 0.388640 0.026 Uiso 1 1 calc R . . . .
C01T C 0.9221(10) 0.2927(4) 0.4518(13) 0.030(4) Uani 1 1 d . U . . .
H01K H 0.937427 0.309677 0.508036 0.036 Uiso 1 1 calc R . . . .
H01L H 0.965693 0.299323 0.409598 0.036 Uiso 1 1 calc R . . . .
C01U C 0.8719(10) 0.8338(4) 0.2350(13) 0.025(4) Uani 1 1 d . U . . .
C01V C 0.6185(10) 0.9429(4) 0.4651(12) 0.0199(16) Uani 1 1 d . . . . .
C01W C 0.8375(9) 0.6173(4) 0.0860(11) 0.0188(11) Uani 1 1 d . U . . .
H01W H 0.796930 0.598066 0.051829 0.023 Uiso 1 1 calc R . . . .
C01X C 0.6282(10) 0.8294(4) 0.3864(11) 0.0207(15) Uani 1 1 d . U . . .
H01X H 0.669640 0.811363 0.362075 0.025 Uiso 1 1 calc R . . . .
C01Y C 0.9500(10) 0.9482(4) 0.3754(11) 0.0202(14) Uani 1 1 d . U . . .
C01Z C 0.6399(11) 0.6611(4) 0.3087(13) 0.0284(17) Uani 1 1 d . U . . .
H01Z H 0.681315 0.682824 0.330916 0.034 Uiso 1 1 calc R . . . .
C020 C 0.4800(10) 0.8407(4) 0.4329(11) 0.0207(15) Uani 1 1 d . U . . .
H020 H 0.421572 0.831000 0.441247 0.025 Uiso 1 1 calc R . . . .
C021 C 0.8109(10) 0.6576(4) 0.0975(11) 0.0188(11) Uani 1 1 d . U . . .
H021 H 0.753296 0.667095 0.068874 0.023 Uiso 1 1 calc R . . . .
C022 C 0.6866(10) 0.1358(4) 0.4196(11) 0.0195(16) Uani 1 1 d . U . . .
H022 H 0.626299 0.127849 0.396194 0.023 Uiso 1 1 calc R . . . .
C023 C 0.9213(11) 0.9098(4) 0.3186(12) 0.025(4) Uani 1 1 d . U . . .
C024 C 0.9206(10) 0.2445(5) 0.4732(13) 0.029(4) Uani 1 1 d . U . . .
H02A H 0.963356 0.228955 0.440112 0.034 Uiso 1 1 calc R . . . .
H02B H 0.937446 0.239322 0.539190 0.034 Uiso 1 1 calc R . . . .
C025 C 0.6500(10) 0.8716(4) 0.4064(11) 0.0207(15) Uani 1 1 d . U . . .
H025 H 0.708480 0.881854 0.399787 0.025 Uiso 1 1 calc R . . . .
C026 C 0.4241(10) 0.7090(4) 0.3610(12) 0.0239(15) Uani 1 1 d . U . . .
H02C H 0.406812 0.691146 0.410459 0.029 Uiso 1 1 calc R . . . .
H02D H 0.383280 0.702813 0.303768 0.029 Uiso 1 1 calc R . . . .
C2 C 0.6814(10) 0.3767(4) 0.2716(12) 0.0214(10) Uani 1 1 d . U . . .
H2 H 0.620850 0.378903 0.241644 0.026 Uiso 1 1 calc R . . . .
C028 C 0.9590(10) 0.8405(5) 0.2717(12) 0.023(4) Uani 1 1 d . U . . .
H028 H 1.002278 0.818719 0.268069 0.028 Uiso 1 1 calc R . . . .
C029 C 0.5056(10) 0.8833(4) 0.4503(11) 0.0207(15) Uani 1 1 d . U . . .
H029 H 0.465023 0.902403 0.472902 0.025 Uiso 1 1 calc R . . . .
C02A C 0.6713(11) 0.6233(4) 0.2656(12) 0.0284(17) Uani 1 1 d . U . . .
H02E H 0.733035 0.619819 0.258476 0.034 Uiso 1 1 calc R . . . .
B02B B 0.8480(17) 0.7446(7) 0.4128(16) 0.039(4) Uani 1 1 d . U . . .
B02F B 1.1693(13) 0.7440(7) 0.3066(18) 0.041(6) Uani 1 1 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
Cu01 Cu03 2.594(2) . ?
Cu01 O009 2.191(9) 2_645 ?
Cu01 O009 1.990(10) 4_575 ?
Cu01 O00C 1.933(10) . ?
Cu01 O00I 1.949(10) . ?
Cu01 O00P 1.998(11) 4_565 ?
Cu02 Cu02 2.585(3) 3_776 ?
Cu02 O005 1.943(10) . ?
Cu02 O006 2.199(10) 1_565 ?
Cu02 O007 1.956(10) 2_755 ?
Cu02 O00A 1.987(10) 4_576 ?
Cu02 O00D 1.967(10) 3_776 ?
Cu03 O006 1.990(10) 4_565 ?
Cu03 O00A 2.246(10) . ?
Cu03 O00F 1.950(10) . ?
Cu03 O00H 2.022(10) 4_575 ?
Cu03 O00T 1.911(10) . ?
F004 B02F 1.38(2) . ?
O005 C01Y 1.262(18) . ?
O006 C01O 1.268(16) . ?
O007 C01C 1.241(18) . ?
F008 B02B 1.33(3) . ?
O009 C01V 1.298(18) . ?
O00A C01C 1.245(16) . ?
N00B C00Q 1.440(17) . ?
N00B C01J 1.286(17) . ?
N00B C024 1.443(19) . ?
O00C C00S 1.222(17) . ?
O00D C01Y 1.235(16) . ?
N00E C00W 1.38(2) . ?
N00E C00X 1.411(17) . ?
N00E C018 1.41(2) . ?
O00F C00S 1.298(18) . ?
F00G B02F 1.39(3) . ?
O00H C01V 1.215(17) . ?
O00I C01G 1.298(16) . ?
N00J C00Z 1.332(18) . ?
N00J C01F 1.460(18) . ?
N00J C01K 1.436(17) . ?
N00K C00Z 1.318(18) . ?
N00K C01L 1.483(18) . ?
N00K C01U 1.419(18) . ?
N00L C00W 1.353(18) . ?
N00L C010 1.44(2) . ?
N00L C026 1.45(2) . ?
F00M B02B 1.38(3) . ?
N00N C1 1.413(18) . ?
N00N C01J 1.391(18) . ?
N00N C01T 1.485(19) . ?
F00O B02B 1.33(2) . ?
O00P C01O 1.268(17) . ?
C00Q C01A 1.390(19) . ?
C00Q C01B 1.38(2) . ?
F00R B02F 1.36(3) . ?
C00S C00U 1.47(2) . ?
O00T C01G 1.241(19) . ?
C00U C01H 1.40(2) . ?
C00U C2 1.39(2) . ?
B2 F3 1.4027 . ?
B2 F4 1.4023 . ?
B2 F5 1.4026 . ?
B2 F6 1.4013 . ?
C00X C01X 1.44(2) . ?
C00X C020 1.38(2) . ?
C00Y C015 1.40(2) . ?
C00Y C01A 1.321(19) . ?
C010 C01M 1.40(2) . ?
C010 C01Z 1.31(2) . ?
C011 C1 1.40(2) . ?
C011 C2 1.34(2) . ?
C1 C01S 1.37(2) . ?
C013 C01V 1.544(19) . ?
C013 C025 1.32(2) . ?
C013 C029 1.40(2) . ?
C014 C01K 1.39(2) . ?
C014 C01P 1.395(19) . ?
C015 C01O 1.48(2) . ?
C015 C022 1.417(19) . ?
F016 B02F 1.43(3) . ?
F017 B02B 1.39(3) . ?
C018 C026 1.574(18) . ?
C019 C023 1.42(2) . ?
C019 C028 1.35(2) . ?
C01B C022 1.338(19) . ?
C01C C01E 1.542(19) . ?
C01E C01P 1.320(19) . ?
C01E C01W 1.431(19) . ?
C01F C01L 1.542(19) . ?
C01G C01I 1.51(2) . ?
C01H C01S 1.39(2) . ?
C01I C01R 1.40(2) . ?
C01I C02A 1.38(2) . ?
C01K C021 1.39(2) . ?
C01M C01R 1.34(2) . ?
C01N C01Q 1.38(2) . ?
C01N C023 1.34(2) . ?
C01Q C01U 1.43(2) . ?
C01T C024 1.56(2) . ?
C01U C028 1.35(2) . ?
C01W C021 1.350(19) . ?
C01X C025 1.392(18) . ?
C01Y C023 1.50(2) . ?
C01Z C02A 1.46(2) . ?
C020 C029 1.411(19) . ?

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
O009 Cu01 Cu03 168.6(3) 2_645 . ?
O009 Cu01 Cu03 89.3(3) 4_575 . ?
O009 Cu01 O009 80.1(4) 4_575 2_645 ?
O009 Cu01 O00P 94.9(4) 4_575 4_565 ?
O00C Cu01 Cu03 84.8(3) . . ?
O00C Cu01 O009 106.1(4) . 2_645 ?
O00C Cu01 O009 172.9(4) . 4_575 ?
O00C Cu01 O00I 90.6(5) . . ?
O00C Cu01 O00P 88.0(4) . 4_565 ?
O00I Cu01 Cu03 84.3(3) . . ?
O00I Cu01 O009 85.0(5) . 4_575 ?
O00I Cu01 O009 98.8(4) . 2_645 ?
O00I Cu01 O00P 166.5(4) . 4_565 ?
O00P Cu01 Cu03 82.2(3) 4_565 . ?
O00P Cu01 O009 94.5(4) 4_565 2_645 ?
O005 Cu02 Cu02 90.3(3) . 3_776 ?
O005 Cu02 O006 99.0(4) . 1_565 ?
O005 Cu02 O007 92.4(4) . 2_755 ?
O005 Cu02 O00A 86.1(4) . 4_576 ?
O005 Cu02 O00D 169.0(4) . 3_776 ?
O006 Cu02 Cu02 162.7(3) 1_565 3_776 ?
O007 Cu02 Cu02 86.0(3) 2_755 3_776 ?
O007 Cu02 O006 107.9(4) 2_755 1_565 ?
O007 Cu02 O00A 169.5(4) 2_755 4_576 ?
O007 Cu02 O00D 89.5(4) 2_755 3_776 ?
O00A Cu02 Cu02 83.6(3) 4_576 3_776 ?
O00A Cu02 O006 82.5(4) 4_576 1_565 ?
O00D Cu02 Cu02 79.1(3) 3_776 3_776 ?
O00D Cu02 O006 90.6(4) 3_776 1_565 ?
O00D Cu02 O00A 90.0(4) 3_776 4_576 ?
O006 Cu03 Cu01 87.1(3) 4_565 . ?
O006 Cu03 O00A 81.3(4) 4_565 . ?
O006 Cu03 O00H 92.4(4) 4_565 4_575 ?
O00A Cu03 Cu01 165.3(3) . . ?
O00F Cu03 Cu01 84.5(3) . . ?
O00F Cu03 O006 87.6(4) . 4_565 ?
O00F Cu03 O00A 103.8(4) . . ?
O00F Cu03 O00H 164.7(4) . 4_575 ?
O00H Cu03 Cu01 80.3(3) 4_575 . ?
O00H Cu03 O00A 91.3(4) 4_575 . ?
O00T Cu03 Cu01 86.0(3) . . ?
O00T Cu03 O006 173.0(4) . 4_565 ?
O00T Cu03 O00A 105.7(4) . . ?
O00T Cu03 O00F 90.6(4) . . ?
O00T Cu03 O00H 87.7(4) . 4_575 ?
C01Y O005 Cu02 115.6(9) . . ?
Cu03 O006 Cu02 98.8(4) 4_566 1_545 ?
C01O O006 Cu02 142.8(10) . 1_545 ?
C01O O006 Cu03 118.3(9) . 4_566 ?
C01C O007 Cu02 119.6(9) . 2_745 ?
Cu01 O009 Cu01 99.9(4) 4_576 2_655 ?
C01V O009 Cu01 114.9(8) . 4_576 ?
C01V O009 Cu01 145.2(9) . 2_655 ?
Cu02 O00A Cu03 97.4(4) 4_575 . ?
C01C O00A Cu02 121.0(10) . 4_575 ?
C01C O00A Cu03 141.4(10) . . ?
C00Q N00B C024 123.5(11) . . ?
C01J N00B C00Q 125.4(12) . . ?
C01J N00B C024 111.0(11) . . ?
C00S O00C Cu01 123.8(10) . . ?
C01Y O00D Cu02 127.5(10) . 3_776 ?
C00W N00E C00X 124.5(13) . . ?
C00W N00E C018 111.0(11) . . ?
C018 N00E C00X 124.4(13) . . ?
C00S O00F Cu03 121.0(9) . . ?
C01V O00H Cu03 123.6(11) . 4_576 ?
C01G O00I Cu01 120.3(10) . . ?
C00Z N00J C01F 111.2(11) . . ?
C00Z N00J C01K 126.1(12) . . ?
C01K N00J C01F 122.6(11) . . ?
C00Z N00K C01L 111.7(11) . . ?
C00Z N00K C01U 123.7(12) . . ?
C01U N00K C01L 124.0(12) . . ?
C00W N00L C010 122.5(14) . . ?
C00W N00L C026 112.8(12) . . ?
C010 N00L C026 124.1(12) . . ?
C1 N00N C01T 125.3(12) . . ?
C01J N00N C1 125.8(12) . . ?
C01J N00N C01T 108.3(11) . . ?
C01O O00P Cu01 121.9(10) . 4_566 ?
C01A C00Q N00B 118.3(12) . . ?
C01B C00Q N00B 121.7(12) . . ?
C01B C00Q C01A 120.0(13) . . ?
O00C C00S O00F 124.9(13) . . ?
O00C C00S C00U 119.3(13) . . ?
O00F C00S C00U 115.9(12) . . ?
C01G O00T Cu03 121.8(9) . . ?
C01H C00U C00S 123.0(13) . . ?
C2 C00U C00S 119.2(13) . . ?
C2 C00U C01H 117.7(13) . . ?
F4 B2 F3 109.5 . . ?
F4 B2 F5 109.4 . . ?
F5 B2 F3 109.4 . . ?
F6 B2 F3 109.5 . . ?
F6 B2 F4 109.5 . . ?
F6 B2 F5 109.5 . . ?
N00L C00W N00E 109.4(14) . . ?
N00E C00X C01X 123.7(14) . . ?
C020 C00X N00E 116.0(14) . . ?
C020 C00X C01X 120.2(13) . . ?
C01A C00Y C015 121.2(13) . . ?
N00K C00Z N00J 111.5(13) . . ?
C01M C010 N00L 115.2(14) . . ?
C01Z C010 N00L 121.1(13) . . ?
C01Z C010 C01M 123.7(15) . . ?
C2 C011 C1 118.8(14) . . ?
C011 C1 N00N 121.8(13) . . ?
C01S C1 N00N 117.1(13) . . ?
C01S C1 C011 121.0(13) . . ?
C025 C013 C01V 120.2(14) . . ?
C025 C013 C029 121.7(13) . . ?
C029 C013 C01V 117.4(14) . . ?
C01K C014 C01P 119.5(13) . . ?
C00Y C015 C01O 119.3(12) . . ?
C00Y C015 C022 116.3(12) . . ?
C022 C015 C01O 123.8(12) . . ?
N00E C018 C026 105.5(13) . . ?
C028 C019 C023 119.0(14) . . ?
C00Y C01A C00Q 121.0(13) . . ?
C022 C01B C00Q 119.1(13) . . ?
O007 C01C O00A 127.4(13) . . ?
O007 C01C C01E 113.2(12) . . ?
O00A C01C C01E 119.0(12) . . ?
C01P C01E C01C 124.2(13) . . ?
C01P C01E C01W 119.1(13) . . ?
C01W C01E C01C 116.5(12) . . ?
N00J C01F C01L 103.6(11) . . ?
O00I C01G C01I 115.4(13) . . ?
O00T C01G O00I 127.0(14) . . ?
O00T C01G C01I 117.4(12) . . ?
C01S C01H C00U 120.6(14) . . ?
C01R C01I C01G 121.6(13) . . ?
C02A C01I C01G 118.9(15) . . ?
C02A C01I C01R 119.6(15) . . ?
N00B C01J N00N 113.6(13) . . ?
C014 C01K N00J 123.0(12) . . ?
C021 C01K N00J 117.3(12) . . ?
C021 C01K C014 119.7(12) . . ?
N00K C01L C01F 101.8(11) . . ?
C01R C01M C010 117.4(16) . . ?
C023 C01N C01Q 121.0(15) . . ?
O006 C01O O00P 123.1(13) . . ?
O006 C01O C015 118.7(12) . . ?
O00P C01O C015 118.2(12) . . ?
C01E C01P C014 121.2(13) . . ?
C01N C01Q C01U 118.2(14) . . ?
C01M C01R C01I 122.7(15) . . ?
C1 C01S C01H 118.8(13) . . ?
N00N C01T C024 101.9(11) . . ?
N00K C01U C01Q 116.4(13) . . ?
C028 C01U N00K 124.1(13) . . ?
C028 C01U C01Q 119.5(13) . . ?
O009 C01V C013 116.5(12) . . ?
O00H C01V O009 126.3(13) . . ?
O00H C01V C013 116.9(13) . . ?
C021 C01W C01E 120.8(13) . . ?
C025 C01X C00X 118.7(15) . . ?
O005 C01Y C023 116.0(12) . . ?
O00D C01Y O005 125.8(13) . . ?
O00D C01Y C023 118.1(13) . . ?
C010 C01Z C02A 119.2(14) . . ?
C00X C020 C029 118.2(15) . . ?
C01W C021 C01K 119.5(13) . . ?
C01B C022 C015 122.4(13) . . ?
C019 C023 C01Y 118.2(13) . . ?
C01N C023 C019 120.0(14) . . ?
C01N C023 C01Y 121.7(14) . . ?
N00B C024 C01T 105.2(11) . . ?
C013 C025 C01X 120.8(15) . . ?
N00L C026 C018 101.3(11) . . ?
C011 C2 C00U 122.7(14) . . ?
C01U C028 C019 121.8(14) . . ?
C013 C029 C020 120.1(14) . . ?
C01I C02A C01Z 117.3(15) . . ?
F008 B02B F00M 111.7(17) . . ?
F008 B02B F017 111(2) . . ?
F00M B02B F017 107.5(17) . . ?
F00O B02B F008 110.4(18) . . ?
F00O B02B F00M 109.7(19) . . ?
F00O B02B F017 106.4(19) . . ?
F004 B02F F00G 109.6(19) . . ?
F004 B02F F016 105.6(15) . . ?
F00G B02F F016 109.8(17) . . ?
F00R B02F F004 111.4(17) . . ?
F00R B02F F00G 112.8(17) . . ?
F00R B02F F016 107(2) . . ?

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 O009 C01V O00H 156.6(13) 2_655 . . . ?
Cu01 O009 C01V O00H -20(2) 4_576 . . . ?
Cu01 O009 C01V C013 152.8(11) 4_576 . . . ?
Cu01 O009 C01V C013 -30(3) 2_655 . . . ?
Cu01 O00C C00S O00F 8(2) . . . . ?
Cu01 O00C C00S C00U -172.3(11) . . . . ?
Cu01 O00I C01G O00T -10(2) . . . . ?
Cu01 O00I C01G C01I 164.6(11) . . . . ?
Cu01 O00P C01O O006 35(2) 4_566 . . . ?
Cu01 O00P C01O C015 -142.6(12) 4_566 . . . ?
Cu02 O005 C01Y O00D -13(2) . . . . ?
Cu02 O005 C01Y C023 164.1(11) . . . . ?
Cu02 O006 C01O O00P 151.5(12) 1_545 . . . ?
Cu02 O006 C01O C015 -31(2) 1_545 . . . ?
Cu02 O007 C01C O00A 19(2) 2_745 . . . ?
Cu02 O007 C01C C01E -153.2(10) 2_745 . . . ?
Cu02 O00A C01C O007 -18(2) 4_575 . . . ?
Cu02 O00A C01C C01E 154.6(12) 4_575 . . . ?
Cu02 O00D C01Y O005 18(2) 3_776 . . . ?
Cu02 O00D C01Y C023 -158.7(12) 3_776 . . . ?
Cu03 O006 C01O O00P -27(2) 4_566 . . . ?
Cu03 O006 C01O C015 150.6(12) 4_566 . . . ?
Cu03 O00A C01C O007 156.0(12) . . . . ?
Cu03 O00A C01C C01E -32(2) . . . . ?
Cu03 O00F C00S O00C -13(2) . . . . ?
Cu03 O00F C00S C00U 166.9(11) . . . . ?
Cu03 O00H C01V O009 32(2) 4_576 . . . ?
Cu03 O00H C01V C013 -141.0(11) 4_576 . . . ?
Cu03 O00T C01G O00I 5(2) . . . . ?
Cu03 O00T C01G C01I -169.6(10) . . . . ?
O005 C01Y C023 C019 -171.3(16) . . . . ?
O005 C01Y C023 C01N 6(3) . . . . ?
O007 C01C C01E C01P -25(2) . . . . ?
O007 C01C C01E C01W 149.4(15) . . . . ?
O00A C01C C01E C01P 161.8(17) . . . . ?
O00A C01C C01E C01W -24(2) . . . . ?
N00B C00Q C01A C00Y 179.4(16) . . . . ?
N00B C00Q C01B C022 -179.1(16) . . . . ?
O00C C00S C00U C01H -177.9(15) . . . . ?
O00C C00S C00U C2 5(3) . . . . ?
O00D C01Y C023 C019 6(3) . . . . ?
O00D C01Y C023 C01N -177.4(17) . . . . ?
N00E C00X C01X C025 -179.6(14) . . . . ?
N00E C00X C020 C029 -179.6(14) . . . . ?
N00E C018 C026 N00L -0.2(17) . . . . ?
O00F C00S C00U C01H 2(2) . . . . ?
O00F C00S C00U C2 -175.6(15) . . . . ?
O00I C01G C01I C01R 0(2) . . . . ?
O00I C01G C01I C02A -179.0(14) . . . . ?
N00J C01F C01L N00K 3.7(18) . . . . ?
N00J C01K C021 C01W 180.0(16) . . . . ?
N00K C01U C028 C019 -178.1(18) . . . . ?
N00L C010 C01M C01R 174.3(17) . . . . ?
N00L C010 C01Z C02A -174.2(16) . . . . ?
N00N C1 C01S C01H 175.1(16) . . . . ?
N00N C01T C024 N00B -1.2(19) . . . . ?
C00Q N00B C01J N00N -175.5(15) . . . . ?
C00Q N00B C024 C01T 177.0(15) . . . . ?
C00Q C01B C022 C015 1(3) . . . . ?
C00S C00U C01H C01S -172.5(17) . . . . ?
C00S C00U C2 C011 175.3(17) . . . . ?
O00T C01G C01I C01R 174.8(16) . . . . ?
O00T C01G C01I C02A -4(2) . . . . ?
C00U C01H C01S C1 -2(3) . . . . ?
C00W N00E C00X C01X 10(2) . . . . ?
C00W N00E C00X C020 -173.4(16) . . . . ?
C00W N00E C018 C026 0.4(19) . . . . ?
C00W N00L C010 C01M -169.6(16) . . . . ?
C00W N00L C010 C01Z 9(3) . . . . ?
C00W N00L C026 C018 -0.1(18) . . . . ?
C00X N00E C00W N00L -178.5(14) . . . . ?
C00X N00E C018 C026 178.4(14) . . . . ?
C00X C01X C025 C013 -5(2) . . . . ?
C00X C020 C029 C013 2(2) . . . . ?
C00Y C015 C01O O006 -19(2) . . . . ?
C00Y C015 C01O O00P 159.3(15) . . . . ?
C00Y C015 C022 C01B -2(2) . . . . ?
C00Z N00J C01F C01L -3.8(19) . . . . ?
C00Z N00J C01K C014 12(3) . . . . ?
C00Z N00J C01K C021 -167.9(17) . . . . ?
C00Z N00K C01L C01F -3(2) . . . . ?
C00Z N00K C01U C01Q -169.2(17) . . . . ?
C00Z N00K C01U C028 11(3) . . . . ?
C010 N00L C00W N00E 172.2(15) . . . . ?
C010 N00L C026 C018 -171.9(15) . . . . ?
C010 C01M C01R C01I 0(3) . . . . ?
C010 C01Z C02A C01I -1(3) . . . . ?
C011 C1 C01S C01H -3(3) . . . . ?
C1 N00N C01J N00B 169.3(16) . . . . ?
C1 N00N C01T C024 -169.6(16) . . . . ?
C1 C011 C2 C00U -3(3) . . . . ?
C014 C01K C021 C01W 0(3) . . . . ?
C015 C00Y C01A C00Q -2(3) . . . . ?
C018 N00E C00W N00L 0(2) . . . . ?
C018 N00E C00X C01X -167.3(16) . . . . ?
C018 N00E C00X C020 9(2) . . . . ?
C01A C00Q C01B C022 0(3) . . . . ?
C01A C00Y C015 C01O -169.7(16) . . . . ?
C01A C00Y C015 C022 2(2) . . . . ?
C01B C00Q C01A C00Y 0(3) . . . . ?
C01C C01E C01P C014 174.9(16) . . . . ?
C01C C01E C01W C021 -171.4(16) . . . . ?
C01E C01W C021 C01K -3(3) . . . . ?
C01F N00J C00Z N00K 2(2) . . . . ?
C01F N00J C01K C014 -173.5(16) . . . . ?
C01F N00J C01K C021 6(2) . . . . ?
C01G C01I C01R C01M -175.5(17) . . . . ?
C01G C01I C02A C01Z 175.7(16) . . . . ?
C01H C00U C2 C011 -2(3) . . . . ?
C01J N00B C00Q C01A 179.7(17) . . . . ?
C01J N00B C00Q C01B -1(3) . . . . ?
C01J N00B C024 C01T 0(2) . . . . ?
C01J N00N C1 C011 9(3) . . . . ?
C01J N00N C1 C01S -169.7(17) . . . . ?
C01J N00N C01T C024 2.0(19) . . . . ?
C01K N00J C00Z N00K 177.1(16) . . . . ?
C01K N00J C01F C01L -178.9(15) . . . . ?
C01K C014 C01P C01E -4(3) . . . . ?
C01L N00K C00Z N00J 0(2) . . . . ?
C01L N00K C01U C01Q 2(3) . . . . ?
C01L N00K C01U C028 -178.6(17) . . . . ?
C01M C010 C01Z C02A 4(3) . . . . ?
C01N C01Q C01U N00K -179.0(17) . . . . ?
C01N C01Q C01U C028 1(3) . . . . ?
C01O C015 C022 C01B 169.5(17) . . . . ?
C01P C014 C01K N00J -176.1(16) . . . . ?
C01P C014 C01K C021 4(2) . . . . ?
C01P C01E C01W C021 3(3) . . . . ?
C01Q C01N C023 C019 8(3) . . . . ?
C01Q C01N C023 C01Y -169.1(18) . . . . ?
C01Q C01U C028 C019 2(3) . . . . ?
C01R C01I C02A C01Z -3(3) . . . . ?
C01T N00N C1 C011 178.7(16) . . . . ?
C01T N00N C1 C01S 0(3) . . . . ?
C01T N00N C01J N00B -2(2) . . . . ?
C01U N00K C00Z N00J 172.3(17) . . . . ?
C01U N00K C01L C01F -174.5(16) . . . . ?
C01V C013 C025 C01X 174.1(14) . . . . ?
C01V C013 C029 C020 -173.2(14) . . . . ?
C01W C01E C01P C014 1(3) . . . . ?
C01X C00X C020 C029 -3(2) . . . . ?
C01Z C010 C01M C01R -4(3) . . . . ?
C020 C00X C01X C025 4(2) . . . . ?
C022 C015 C01O O006 170.2(15) . . . . ?
C022 C015 C01O O00P -12(2) . . . . ?
C023 C019 C028 C01U 0(3) . . . . ?
C023 C01N C01Q C01U -6(3) . . . . ?
C024 N00B C00Q C01A 3(2) . . . . ?
C024 N00B C00Q C01B -177.9(17) . . . . ?
C024 N00B C01J N00N 1(2) . . . . ?
C025 C013 C01V O009 168.8(16) . . . . ?
C025 C013 C01V O00H -18(2) . . . . ?
C025 C013 C029 C020 -3(2) . . . . ?
C026 N00L C00W N00E 0(2) . . . . ?
C026 N00L C010 C01M 1(2) . . . . ?
C026 N00L C010 C01Z -179.9(17) . . . . ?
C2 C00U C01H C01S 5(2) . . . . ?
C2 C011 C1 N00N -172.3(17) . . . . ?
C2 C011 C1 C01S 6(3) . . . . ?
C028 C019 C023 C01N -5(3) . . . . ?
C028 C019 C023 C01Y 172.2(17) . . . . ?
C029 C013 C01V O009 -20(2) . . . . ?
C029 C013 C01V O00H 153.2(15) . . . . ?
C029 C013 C025 C01X 4(3) . . . . ?
C02A C01I C01R C01M 3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9327(17)
2 0.0673(17)



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