# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_yqST02B
_database_code_depnum_ccdc_archive 'CCDC 1865216'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ST02B
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H16 B Cu F16 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1075.04
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   23.5586(7)
_cell_length_b                   23.5586(7)
_cell_length_c                   24.6516(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13681.8(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.3916
_cell_measurement_theta_max      25.2846
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.380
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4272

_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31438
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_full        25.71
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             12964
_reflns_number_gt                10460
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0697
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_number_reflns         12964
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0079P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.101(9)

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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.42845(2) 0.26183(2) 0.75564(2) 0.02736(10) Uani d . . . 1 . .
N N1 0.41646(11) 0.33476(11) 0.71511(11) 0.0301(6) Uani d . . . 1 . .
N N2 0.86048(11) 0.76196(11) 0.30979(11) 0.0288(6) Uani d . . . 1 . .
N N3 0.41292(11) 1.18627(10) 0.71534(11) 0.0273(6) Uani d . . . 1 . .
N N4 0.00874(11) 0.75094(12) 0.28134(12) 0.0345(7) Uani d . . . 1 . .
C C1 0.39179(14) 0.37823(13) 0.74178(15) 0.0347(8) Uani d . . . 1 . .
H H1 0.3786 0.3717 0.7777 0.042 Uiso calc U . R 1 . .
C C2 0.38455(15) 0.43187(14) 0.71972(15) 0.0375(9) Uani d . . . 1 . .
H H2 0.3675 0.4614 0.7403 0.045 Uiso calc U . R 1 . .
C C3 0.40262(14) 0.44159(14) 0.66728(14) 0.0332(8) Uani d . . . 1 . .
C C4 0.42769(15) 0.39685(14) 0.63894(14) 0.0349(8) Uani d . . . 1 . .
H H4 0.4406 0.402 0.6028 0.042 Uiso calc U . R 1 . .
C C5 0.43344(15) 0.34542(14) 0.66409(14) 0.0338(8) Uani d . . . 1 . .
H H5 0.4505 0.3154 0.6442 0.041 Uiso calc U . R 1 . .
C C6 0.39750(15) 0.49669(14) 0.64311(14) 0.0370(9) Uani d . . . 1 . .
C C7 0.39475(14) 0.54202(14) 0.62260(15) 0.0361(8) Uani d . . . 1 . .
C C8 0.39727(14) 0.59567(13) 0.59457(15) 0.0310(8) Uani d . . . 1 . .
C C9 0.38194(14) 0.64636(13) 0.61796(13) 0.0300(7) Uani d . . . 1 . .
C C10 0.38917(13) 0.69794(13) 0.59143(13) 0.0262(7) Uani d . . . 1 . .
C C11 0.41230(12) 0.70223(12) 0.53985(13) 0.0245(7) Uani d . . . 1 . .
C C12 0.42486(12) 0.64969(13) 0.51601(13) 0.0263(7) Uani d . . . 1 . .
C C13 0.41765(14) 0.59851(13) 0.54136(14) 0.0307(8) Uani d . . . 1 . .
C C14 0.85860(14) 0.77561(14) 0.36228(14) 0.0346(8) Uani d . . . 1 . .
H H14 0.8935 0.7827 0.3804 0.042 Uiso calc U . R 1 . .
C C15 0.80935(14) 0.77998(15) 0.39177(15) 0.0370(8) Uani d . . . 1 . .
H H15 0.8103 0.7894 0.4292 0.044 Uiso calc U . R 1 . .
C C16 0.75768(14) 0.77025(14) 0.36544(14) 0.0323(8) Uani d . . . 1 . .
C C17 0.75881(15) 0.75685(15) 0.31097(15) 0.0385(9) Uani d . . . 1 . .
H H17 0.7245 0.7503 0.2917 0.046 Uiso calc U . R 1 . .
C C18 0.81064(14) 0.75316(15) 0.28492(14) 0.0351(8) Uani d . . . 1 . .
H H18 0.811 0.7439 0.2474 0.042 Uiso calc U . R 1 . .
C C19 0.70494(14) 0.77337(14) 0.39295(15) 0.0370(9) Uani d . . . 1 . .
C C20 0.65765(15) 0.77387(15) 0.41384(15) 0.0404(9) Uani d . . . 1 . .
C C21 0.60245(14) 0.77229(14) 0.43676(14) 0.0348(8) Uani d . . . 1 . .
C C22 0.58999(12) 0.73777(14) 0.48079(13) 0.0297(8) Uani d . . . 1 . .
C C23 0.53541(13) 0.73310(13) 0.50042(13) 0.0262(7) Uani d . . . 1 . .
C C24 0.48946(12) 0.76137(13) 0.47843(13) 0.0260(7) Uani d . . . 1 . .
C C25 0.50317(13) 0.79833(14) 0.43718(14) 0.0305(8) Uani d . . . 1 . .
C C26 0.55729(14) 0.80377(14) 0.41599(15) 0.0360(8) Uani d . . . 1 . .
C C27 0.40192(13) 1.17964(14) 0.66310(14) 0.0292(7) Uani d . . . 1 . .
H H27 0.3958 1.2126 0.6417 0.035 Uiso calc U . R 1 . .
C C28 0.39888(15) 1.12680(14) 0.63786(15) 0.0359(8) Uani d . . . 1 . .
H H28 0.3906 1.124 0.6002 0.043 Uiso calc U . R 1 . .
C C29 0.40795(13) 1.07923(13) 0.66804(15) 0.0312(8) Uani d . . . 1 . .
C C30 0.41892(15) 1.08538(14) 0.72313(14) 0.0332(8) Uani d . . . 1 . .
H H30 0.4253 1.053 0.7453 0.04 Uiso calc U . R 1 . .
C C31 0.42038(13) 1.13874(13) 0.74487(14) 0.0319(7) Uani d . . . 1 . .
H H31 0.427 1.1425 0.7827 0.038 Uiso calc U . R 1 . .
C C32 0.40827(15) 1.02368(14) 0.64334(14) 0.0346(8) Uani d . . . 1 . .
C C33 0.41125(14) 0.97848(14) 0.62195(15) 0.0364(8) Uani d . . . 1 . .
C C34 0.41293(14) 0.92522(13) 0.59420(14) 0.0308(8) Uani d . . . 1 . .
C C35 0.44245(14) 0.87808(14) 0.61355(13) 0.0294(8) Uani d . . . 1 . .
C C36 0.44536(13) 0.82918(13) 0.58434(13) 0.0260(7) Uani d . . . 1 . .
C C37 0.41860(12) 0.81987(12) 0.53487(13) 0.0237(7) Uani d . . . 1 . .
C C38 0.38956(14) 0.86899(13) 0.51543(14) 0.0303(8) Uani d . . . 1 . .
C C39 0.38754(14) 0.91906(13) 0.54405(14) 0.0341(8) Uani d . . . 1 . .
C C40 0.02309(16) 0.7527(2) 0.33335(15) 0.0556(12) Uani d . . . 1 . .
H H40 -0.0063 0.7566 0.3595 0.067 Uiso calc U . R 1 . .
C C41 0.07884(17) 0.7490(2) 0.35172(16) 0.0588(12) Uani d . . . 1 . .
H H41 0.0869 0.7495 0.3895 0.071 Uiso calc U . R 1 . .
C C42 0.12242(14) 0.74459(14) 0.31425(15) 0.0346(8) Uani d . . . 1 . .
C C43 0.10762(14) 0.74225(15) 0.26059(15) 0.0412(9) Uani d . . . 1 . .
H H43 0.1359 0.7385 0.2334 0.049 Uiso calc U . R 1 . .
C C44 0.05072(14) 0.74550(15) 0.24663(15) 0.0394(8) Uani d . . . 1 . .
H H44 0.0414 0.7436 0.2092 0.047 Uiso calc U . R 1 . .
C C45 0.17944(15) 0.74278(15) 0.33381(14) 0.0369(8) Uani d . . . 1 . .
C C46 0.22519(15) 0.74203(14) 0.35516(14) 0.0358(8) Uani d . . . 1 . .
C C47 0.27530(14) 0.74312(14) 0.38734(14) 0.0307(8) Uani d . . . 1 . .
C C48 0.32949(14) 0.73432(14) 0.36901(13) 0.0327(8) Uani d . . . 1 . .
C C49 0.37608(13) 0.73843(14) 0.40279(13) 0.0284(7) Uani d . . . 1 . .
C C50 0.37278(13) 0.75315(12) 0.45652(13) 0.0252(7) Uani d . . . 1 . .
C C51 0.31720(13) 0.76017(12) 0.47452(13) 0.0262(7) Uani d . . . 1 . .
C C52 0.27070(13) 0.75614(14) 0.44249(14) 0.0310(8) Uani d . . . 1 . .
F F1 0.36084(9) 0.64714(8) 0.66879(8) 0.0421(5) Uani d . . . 1 . .
F F2 0.37236(7) 0.74484(7) 0.61906(7) 0.0316(4) Uani d . . . 1 . .
F F3 0.44470(7) 0.64843(7) 0.46508(7) 0.0318(4) Uani d . . . 1 . .
F F4 0.43123(8) 0.55043(7) 0.51540(8) 0.0367(5) Uani d . . . 1 . .
F F5 0.63184(7) 0.70807(8) 0.50434(8) 0.0366(5) Uani d . . . 1 . .
F F6 0.52960(7) 0.69736(7) 0.54299(7) 0.0327(4) Uani d . . . 1 . .
F F7 0.46303(8) 0.83148(8) 0.41511(8) 0.0384(5) Uani d . . . 1 . .
F F8 0.56657(9) 0.83935(9) 0.37423(9) 0.0520(6) Uani d . . . 1 . .
F F9 0.46839(8) 0.88103(8) 0.66235(8) 0.0374(5) Uani d . . . 1 . .
F F10 0.47757(7) 0.78654(7) 0.60570(7) 0.0302(4) Uani d . . . 1 . .
F F11 0.36292(8) 0.86828(7) 0.46849(8) 0.0376(5) Uani d . . . 1 . .
F F12 0.35901(9) 0.96299(8) 0.52287(9) 0.0488(5) Uani d . . . 1 . .
F F13 0.33745(8) 0.72191(9) 0.31590(8) 0.0480(5) Uani d . . . 1 . .
F F14 0.42742(7) 0.72848(8) 0.37943(8) 0.0389(5) Uani d . . . 1 . .
F F15 0.30808(7) 0.77310(8) 0.52741(7) 0.0341(4) Uani d . . . 1 . .
F F16 0.21854(7) 0.76485(9) 0.46421(8) 0.0435(5) Uani d . . . 1 . .
B B1 0.42377(14) 0.75945(14) 0.50236(15) 0.0223(8) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.007(3) ?
Cu1 N4 5_545 2.011(3) ?
Cu1 N3 1_545 2.071(3) ?
Cu1 N2 5_445 2.085(3) ?
N1 C5 . 1.344(4) ?
N1 C1 . 1.349(4) ?
N2 C14 . 1.334(4) ?
N2 C18 . 1.341(4) ?
N2 Cu1 5_554 2.084(3) ?
N3 C27 . 1.323(4) ?
N3 C31 . 1.347(4) ?
N3 Cu1 1_565 2.071(3) ?
N4 C44 . 1.314(4) ?
N4 C40 . 1.326(4) ?
N4 Cu1 5_454 2.011(3) ?
C1 C2 . 1.386(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.380(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.396(5) ?
C3 C6 . 1.433(5) ?
C4 C5 . 1.368(5) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 C7 . 1.183(4) ?
C7 C8 . 1.442(5) ?
C8 C9 . 1.375(4) ?
C8 C13 . 1.398(5) ?
C9 F1 . 1.348(4) ?
C9 C10 . 1.390(4) ?
C10 F2 . 1.357(3) ?
C10 C11 . 1.387(4) ?
C11 C12 . 1.402(4) ?
C11 B1 . 1.656(5) ?
C12 F3 . 1.340(4) ?
C12 C13 . 1.369(4) ?
C13 F4 . 1.340(4) ?
C14 C15 . 1.373(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.398(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.380(5) ?
C16 C19 . 1.417(5) ?
C17 C18 . 1.382(5) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.227(5) ?
C20 C21 . 1.418(5) ?
C21 C22 . 1.388(5) ?
C21 C26 . 1.394(5) ?
C22 F5 . 1.341(3) ?
C22 C23 . 1.378(4) ?
C23 F6 . 1.352(4) ?
C23 C24 . 1.382(4) ?
C24 C25 . 1.377(4) ?
C24 B1 . 1.657(4) ?
C25 F7 . 1.342(4) ?
C25 C26 . 1.384(5) ?
C26 F8 . 1.345(4) ?
C27 C28 . 1.394(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.362(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.390(5) ?
C29 C32 . 1.444(4) ?
C30 C31 . 1.367(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.190(5) ?
C33 C34 . 1.430(5) ?
C34 C39 . 1.381(5) ?
C34 C35 . 1.395(5) ?
C35 F9 . 1.351(4) ?
C35 C36 . 1.360(4) ?
C36 F10 . 1.365(3) ?
C36 C37 . 1.390(4) ?
C37 C38 . 1.427(4) ?
C37 B1 . 1.638(4) ?
C38 F11 . 1.317(4) ?
C38 C39 . 1.375(4) ?
C39 F12 . 1.340(4) ?
C40 C41 . 1.392(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.385(5) ?
C41 H41 . 0.95 ?
C42 C43 . 1.369(5) ?
C42 C45 . 1.428(5) ?
C43 C44 . 1.386(5) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.200(5) ?
C46 C47 . 1.422(5) ?
C47 C48 . 1.370(5) ?
C47 C52 . 1.398(5) ?
C48 F13 . 1.354(4) ?
C48 C49 . 1.381(4) ?
C49 F14 . 1.360(3) ?
C49 C50 . 1.371(4) ?
C50 C51 . 1.392(4) ?
C50 B1 . 1.656(5) ?
C51 C52 . 1.354(4) ?
C51 F15 . 1.356(4) ?
C52 F16 . 1.356(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N4 . 5_545 113.47(11) ?
N1 Cu1 N3 . 1_545 118.17(11) ?
N4 Cu1 N3 5_545 1_545 101.98(11) ?
N1 Cu1 N2 . 5_445 102.09(10) ?
N4 Cu1 N2 5_545 5_445 121.39(11) ?
N3 Cu1 N2 1_545 5_445 99.95(10) ?
C5 N1 C1 . . 116.3(3) ?
C5 N1 Cu1 . . 125.7(2) ?
C1 N1 Cu1 . . 117.9(2) ?
C14 N2 C18 . . 116.9(3) ?
C14 N2 Cu1 . 5_554 130.3(2) ?
C18 N2 Cu1 . 5_554 112.3(2) ?
C27 N3 C31 . . 117.0(3) ?
C27 N3 Cu1 . 1_565 127.1(2) ?
C31 N3 Cu1 . 1_565 115.6(2) ?
C44 N4 C40 . . 116.1(3) ?
C44 N4 Cu1 . 5_454 121.0(2) ?
C40 N4 Cu1 . 5_454 122.7(2) ?
N1 C1 C2 . . 123.6(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C1 . . 118.7(3) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 118.3(3) ?
C2 C3 C6 . . 120.9(3) ?
C4 C3 C6 . . 120.8(3) ?
C5 C4 C3 . . 118.9(3) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
N1 C5 C4 . . 124.1(3) ?
N1 C5 H5 . . 118.0 ?
C4 C5 H5 . . 118.0 ?
C7 C6 C3 . . 178.2(4) ?
C6 C7 C8 . . 173.6(4) ?
C9 C8 C13 . . 116.2(3) ?
C9 C8 C7 . . 123.4(3) ?
C13 C8 C7 . . 120.4(3) ?
F1 C9 C8 . . 119.9(3) ?
F1 C9 C10 . . 118.1(3) ?
C8 C9 C10 . . 122.0(3) ?
F2 C10 C11 . . 121.0(3) ?
F2 C10 C9 . . 116.1(3) ?
C11 C10 C9 . . 122.9(3) ?
C10 C11 C12 . . 113.8(3) ?
C10 C11 B1 . . 129.4(3) ?
C12 C11 B1 . . 116.8(3) ?
F3 C12 C13 . . 116.9(3) ?
F3 C12 C11 . . 119.1(3) ?
C13 C12 C11 . . 124.1(3) ?
F4 C13 C12 . . 119.8(3) ?
F4 C13 C8 . . 119.3(3) ?
C12 C13 C8 . . 120.9(3) ?
N2 C14 C15 . . 124.0(3) ?
N2 C14 H14 . . 118.0 ?
C15 C14 H14 . . 118.0 ?
C14 C15 C16 . . 118.5(3) ?
C14 C15 H15 . . 120.7 ?
C16 C15 H15 . . 120.7 ?
C17 C16 C15 . . 118.2(3) ?
C17 C16 C19 . . 119.6(3) ?
C15 C16 C19 . . 122.2(3) ?
C16 C17 C18 . . 118.9(3) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
N2 C18 C17 . . 123.5(3) ?
N2 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
C20 C19 C16 . . 175.5(4) ?
C19 C20 C21 . . 177.6(4) ?
C22 C21 C26 . . 115.9(3) ?
C22 C21 C20 . . 121.4(3) ?
C26 C21 C20 . . 122.6(3) ?
F5 C22 C23 . . 119.5(3) ?
F5 C22 C21 . . 119.3(3) ?
C23 C22 C21 . . 121.2(3) ?
F6 C23 C22 . . 114.6(3) ?
F6 C23 C24 . . 121.7(3) ?
C22 C23 C24 . . 123.7(3) ?
C25 C24 C23 . . 114.3(3) ?
C25 C24 B1 . . 120.0(3) ?
C23 C24 B1 . . 125.4(3) ?
F7 C25 C24 . . 120.1(3) ?
F7 C25 C26 . . 116.3(3) ?
C24 C25 C26 . . 123.6(3) ?
F8 C26 C25 . . 119.8(3) ?
F8 C26 C21 . . 119.2(3) ?
C25 C26 C21 . . 121.0(3) ?
N3 C27 C28 . . 123.4(3) ?
N3 C27 H27 . . 118.3 ?
C28 C27 H27 . . 118.3 ?
C29 C28 C27 . . 118.9(3) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
C28 C29 C30 . . 118.5(3) ?
C28 C29 C32 . . 121.1(3) ?
C30 C29 C32 . . 120.4(3) ?
C31 C30 C29 . . 118.9(3) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
N3 C31 C30 . . 123.3(3) ?
N3 C31 H31 . . 118.3 ?
C30 C31 H31 . . 118.3 ?
C33 C32 C29 . . 176.6(4) ?
C32 C33 C34 . . 177.1(4) ?
C39 C34 C35 . . 116.0(3) ?
C39 C34 C33 . . 120.6(3) ?
C35 C34 C33 . . 123.3(3) ?
F9 C35 C36 . . 119.5(3) ?
F9 C35 C34 . . 119.3(3) ?
C36 C35 C34 . . 121.2(3) ?
C35 C36 F10 . . 116.6(3) ?
C35 C36 C37 . . 125.1(3) ?
F10 C36 C37 . . 118.3(3) ?
C36 C37 C38 . . 112.6(3) ?
C36 C37 B1 . . 122.2(3) ?
C38 C37 B1 . . 125.2(3) ?
F11 C38 C39 . . 116.4(3) ?
F11 C38 C37 . . 120.9(3) ?
C39 C38 C37 . . 122.7(3) ?
F12 C39 C38 . . 118.7(3) ?
F12 C39 C34 . . 119.0(3) ?
C38 C39 C34 . . 122.3(3) ?
N4 C40 C41 . . 123.6(4) ?
N4 C40 H40 . . 118.2 ?
C41 C40 H40 . . 118.2 ?
C42 C41 C40 . . 119.2(4) ?
C42 C41 H41 . . 120.4 ?
C40 C41 H41 . . 120.4 ?
C43 C42 C41 . . 117.3(3) ?
C43 C42 C45 . . 124.4(3) ?
C41 C42 C45 . . 118.3(3) ?
C42 C43 C44 . . 119.0(3) ?
C42 C43 H43 . . 120.5 ?
C44 C43 H43 . . 120.5 ?
N4 C44 C43 . . 124.9(3) ?
N4 C44 H44 . . 117.6 ?
C43 C44 H44 . . 117.6 ?
C46 C45 C42 . . 173.7(4) ?
C45 C46 C47 . . 171.9(4) ?
C48 C47 C52 . . 115.2(3) ?
C48 C47 C46 . . 125.9(3) ?
C52 C47 C46 . . 118.8(3) ?
F13 C48 C47 . . 118.7(3) ?
F13 C48 C49 . . 119.2(3) ?
C47 C48 C49 . . 122.1(3) ?
F14 C49 C50 . . 120.2(3) ?
F14 C49 C48 . . 116.1(3) ?
C50 C49 C48 . . 123.7(3) ?
C49 C50 C51 . . 113.0(3) ?
C49 C50 B1 . . 129.8(3) ?
C51 C50 B1 . . 117.0(3) ?
C52 C51 F15 . . 116.6(3) ?
C52 C51 C50 . . 124.5(3) ?
F15 C51 C50 . . 118.8(3) ?
C51 C52 F16 . . 119.5(3) ?
C51 C52 C47 . . 121.3(3) ?
F16 C52 C47 . . 119.2(3) ?
C37 B1 C50 . . 111.0(2) ?
C37 B1 C11 . . 115.0(3) ?
C50 B1 C11 . . 100.9(2) ?
C37 B1 C24 . . 102.7(2) ?
C50 B1 C24 . . 115.9(3) ?
C11 B1 C24 . . 111.9(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . -1.3(5) ?
Cu1 N1 C1 C2 . . . . 175.5(3) ?
N1 C1 C2 C3 . . . . 1.1(5) ?
C1 C2 C3 C4 . . . . -0.3(5) ?
C1 C2 C3 C6 . . . . -178.3(3) ?
C2 C3 C4 C5 . . . . -0.1(5) ?
C6 C3 C4 C5 . . . . 177.9(3) ?
C1 N1 C5 C4 . . . . 0.8(5) ?
Cu1 N1 C5 C4 . . . . -175.7(3) ?
C3 C4 C5 N1 . . . . -0.2(5) ?
C13 C8 C9 F1 . . . . 178.7(3) ?
C7 C8 C9 F1 . . . . -3.2(5) ?
C13 C8 C9 C10 . . . . -3.4(5) ?
C7 C8 C9 C10 . . . . 174.7(3) ?
F1 C9 C10 F2 . . . . -2.0(4) ?
C8 C9 C10 F2 . . . . -179.9(3) ?
F1 C9 C10 C11 . . . . 177.7(3) ?
C8 C9 C10 C11 . . . . -0.2(5) ?
F2 C10 C11 C12 . . . . -177.1(3) ?
C9 C10 C11 C12 . . . . 3.2(4) ?
F2 C10 C11 B1 . . . . -0.5(5) ?
C9 C10 C11 B1 . . . . 179.8(3) ?
C10 C11 C12 F3 . . . . 176.6(3) ?
B1 C11 C12 F3 . . . . -0.4(4) ?
C10 C11 C12 C13 . . . . -2.7(4) ?
B1 C11 C12 C13 . . . . -179.8(3) ?
F3 C12 C13 F4 . . . . 1.1(4) ?
C11 C12 C13 F4 . . . . -179.5(3) ?
F3 C12 C13 C8 . . . . 179.9(3) ?
C11 C12 C13 C8 . . . . -0.8(5) ?
C9 C8 C13 F4 . . . . -177.4(3) ?
C7 C8 C13 F4 . . . . 4.5(5) ?
C9 C8 C13 C12 . . . . 3.8(5) ?
C7 C8 C13 C12 . . . . -174.3(3) ?
C18 N2 C14 C15 . . . . 1.2(5) ?
Cu1 N2 C14 C15 5_554 . . . 172.2(3) ?
N2 C14 C15 C16 . . . . -0.7(5) ?
C14 C15 C16 C17 . . . . -0.2(5) ?
C14 C15 C16 C19 . . . . 179.4(3) ?
C15 C16 C17 C18 . . . . 0.5(5) ?
C19 C16 C17 C18 . . . . -179.1(3) ?
C14 N2 C18 C17 . . . . -0.8(5) ?
Cu1 N2 C18 C17 5_554 . . . -173.4(3) ?
C16 C17 C18 N2 . . . . 0.0(5) ?
C26 C21 C22 F5 . . . . -177.2(3) ?
C20 C21 C22 F5 . . . . 4.4(5) ?
C26 C21 C22 C23 . . . . 3.3(5) ?
C20 C21 C22 C23 . . . . -175.1(3) ?
F5 C22 C23 F6 . . . . -0.3(4) ?
C21 C22 C23 F6 . . . . 179.2(3) ?
F5 C22 C23 C24 . . . . -179.1(3) ?
C21 C22 C23 C24 . . . . 0.4(5) ?
F6 C23 C24 C25 . . . . 176.8(3) ?
C22 C23 C24 C25 . . . . -4.5(5) ?
F6 C23 C24 B1 . . . . 4.3(5) ?
C22 C23 C24 B1 . . . . -176.9(3) ?
C23 C24 C25 F7 . . . . -175.1(3) ?
B1 C24 C25 F7 . . . . -2.2(4) ?
C23 C24 C25 C26 . . . . 5.2(5) ?
B1 C24 C25 C26 . . . . 178.0(3) ?
F7 C25 C26 F8 . . . . -2.4(5) ?
C24 C25 C26 F8 . . . . 177.4(3) ?
F7 C25 C26 C21 . . . . 178.5(3) ?
C24 C25 C26 C21 . . . . -1.7(5) ?
C22 C21 C26 F8 . . . . 178.2(3) ?
C20 C21 C26 F8 . . . . -3.4(5) ?
C22 C21 C26 C25 . . . . -2.7(5) ?
C20 C21 C26 C25 . . . . 175.7(3) ?
C31 N3 C27 C28 . . . . -1.2(5) ?
Cu1 N3 C27 C28 1_565 . . . 171.8(2) ?
N3 C27 C28 C29 . . . . -0.4(5) ?
C27 C28 C29 C30 . . . . 1.1(5) ?
C27 C28 C29 C32 . . . . -176.7(3) ?
C28 C29 C30 C31 . . . . -0.2(5) ?
C32 C29 C30 C31 . . . . 177.6(3) ?
C27 N3 C31 C30 . . . . 2.2(5) ?
Cu1 N3 C31 C30 1_565 . . . -171.6(3) ?
C29 C30 C31 N3 . . . . -1.5(5) ?
C39 C34 C35 F9 . . . . 180.0(3) ?
C33 C34 C35 F9 . . . . 3.9(5) ?
C39 C34 C35 C36 . . . . -0.3(5) ?
C33 C34 C35 C36 . . . . -176.4(3) ?
F9 C35 C36 F10 . . . . -3.4(4) ?
C34 C35 C36 F10 . . . . 176.9(3) ?
F9 C35 C36 C37 . . . . 177.1(3) ?
C34 C35 C36 C37 . . . . -2.6(5) ?
C35 C36 C37 C38 . . . . 3.5(5) ?
F10 C36 C37 C38 . . . . -176.0(3) ?
C35 C36 C37 B1 . . . . -179.5(3) ?
F10 C36 C37 B1 . . . . 1.0(4) ?
C36 C37 C38 F11 . . . . 178.4(3) ?
B1 C37 C38 F11 . . . . 1.5(5) ?
C36 C37 C38 C39 . . . . -1.7(5) ?
B1 C37 C38 C39 . . . . -178.7(3) ?
F11 C38 C39 F12 . . . . 0.2(5) ?
C37 C38 C39 F12 . . . . -179.6(3) ?
F11 C38 C39 C34 . . . . 179.0(3) ?
C37 C38 C39 C34 . . . . -0.9(5) ?
C35 C34 C39 F12 . . . . -179.3(3) ?
C33 C34 C39 F12 . . . . -3.1(5) ?
C35 C34 C39 C38 . . . . 2.0(5) ?
C33 C34 C39 C38 . . . . 178.2(3) ?
C44 N4 C40 C41 . . . . 0.0(6) ?
Cu1 N4 C40 C41 5_454 . . . -175.6(4) ?
N4 C40 C41 C42 . . . . 1.5(7) ?
C40 C41 C42 C43 . . . . -2.0(6) ?
C40 C41 C42 C45 . . . . 178.0(4) ?
C41 C42 C43 C44 . . . . 1.2(5) ?
C45 C42 C43 C44 . . . . -178.8(3) ?
C40 N4 C44 C43 . . . . -0.8(6) ?
Cu1 N4 C44 C43 5_454 . . . 174.8(3) ?
C42 C43 C44 N4 . . . . 0.2(6) ?
C52 C47 C48 F13 . . . . -179.5(3) ?
C46 C47 C48 F13 . . . . -1.8(5) ?
C52 C47 C48 C49 . . . . -0.4(5) ?
C46 C47 C48 C49 . . . . 177.3(3) ?
F13 C48 C49 F14 . . . . -1.1(5) ?
C47 C48 C49 F14 . . . . 179.8(3) ?
F13 C48 C49 C50 . . . . 177.1(3) ?
C47 C48 C49 C50 . . . . -2.0(5) ?
F14 C49 C50 C51 . . . . -178.2(3) ?
C48 C49 C50 C51 . . . . 3.7(5) ?
F14 C49 C50 B1 . . . . -2.5(5) ?
C48 C49 C50 B1 . . . . 179.4(3) ?
C49 C50 C51 C52 . . . . -3.4(5) ?
B1 C50 C51 C52 . . . . -179.7(3) ?
C49 C50 C51 F15 . . . . 178.0(3) ?
B1 C50 C51 F15 . . . . 1.8(4) ?
F15 C51 C52 F16 . . . . -0.1(4) ?
C50 C51 C52 F16 . . . . -178.8(3) ?
F15 C51 C52 C47 . . . . 179.9(3) ?
C50 C51 C52 C47 . . . . 1.3(5) ?
C48 C47 C52 C51 . . . . 0.7(5) ?
C46 C47 C52 C51 . . . . -177.1(3) ?
C48 C47 C52 F16 . . . . -179.2(3) ?
C46 C47 C52 F16 . . . . 2.9(5) ?
C36 C37 B1 C50 . . . . 161.9(3) ?
C38 C37 B1 C50 . . . . -21.5(4) ?
C36 C37 B1 C11 . . . . 48.2(4) ?
C38 C37 B1 C11 . . . . -135.2(3) ?
C36 C37 B1 C24 . . . . -73.6(3) ?
C38 C37 B1 C24 . . . . 103.0(3) ?
C49 C50 B1 C37 . . . . 130.7(3) ?
C51 C50 B1 C37 . . . . -53.8(4) ?
C49 C50 B1 C11 . . . . -107.0(4) ?
C51 C50 B1 C11 . . . . 68.5(3) ?
C49 C50 B1 C24 . . . . 14.0(4) ?
C51 C50 B1 C24 . . . . -170.4(3) ?
C10 C11 B1 C37 . . . . 13.1(4) ?
C12 C11 B1 C37 . . . . -170.4(3) ?
C10 C11 B1 C50 . . . . -106.4(3) ?
C12 C11 B1 C50 . . . . 70.2(3) ?
C10 C11 B1 C24 . . . . 129.8(3) ?
C12 C11 B1 C24 . . . . -53.7(3) ?
C25 C24 B1 C37 . . . . -70.6(4) ?
C23 C24 B1 C37 . . . . 101.4(3) ?
C25 C24 B1 C50 . . . . 50.5(4) ?
C23 C24 B1 C50 . . . . -137.4(3) ?
C25 C24 B1 C11 . . . . 165.5(3) ?
C23 C24 B1 C11 . . . . -22.4(4) ?




