# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_exp_930
_database_code_depnum_ccdc_archive 'CCDC 1063525'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H44 B2 Cd F8 N12 O2'
_chemical_formula_weight         1130.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.9333(6)
_cell_length_b                   15.9333(6)
_cell_length_c                   21.1312(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5364.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    5015
_cell_measurement_theta_min      4.1700
_cell_measurement_theta_max      70.6890

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_min  0.67090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;


_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         14907
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  1.9000
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14262
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         67.06
_reflns_number_total             4716
_reflns_number_gt                3985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1108P)²+58.2485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_number_reflns         4716
_refine_ls_number_parameters     380
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.2559
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6249(13) 0.6249(13) 0.0000 0.082(5) Uani 1 2 d SU . .
B2 B 0.2143(11) 0.2435(9) 0.0040(9) 0.047(6) Uani 0.50 1 d PDU . .
C1 C 0.3019(7) 0.4306(7) 0.1900(5) 0.044(2) Uani 1 1 d . . .
H1 H 0.3403 0.4379 0.1574 0.053 Uiso 1 1 calc R . .
C2 C 0.2534(7) 0.4653(8) 0.2888(5) 0.046(3) Uani 1 1 d . . .
H2 H 0.2575 0.4966 0.3259 0.056 Uiso 1 1 calc R . .
C3 C 0.1881(7) 0.4104(8) 0.2826(5) 0.047(3) Uani 1 1 d . . .
H3 H 0.1492 0.4058 0.3152 0.056 Uiso 1 1 calc R . .
C4 C 0.1782(8) 0.3607(8) 0.2283(5) 0.043(3) Uani 1 1 d . . .
C5 C 0.2389(7) 0.3749(7) 0.1816(5) 0.041(2) Uani 1 1 d . . .
H5 H 0.2358 0.3453 0.1438 0.049 Uiso 1 1 calc R . .
C6 C 0.1122(7) 0.2964(7) 0.2223(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.0373(8) 0.3004(8) 0.2580(6) 0.058(3) Uani 1 1 d . . .
H7 H 0.0287 0.3449 0.2857 0.069 Uiso 1 1 calc R . .
C8 C -0.0216(8) 0.2403(9) 0.2521(7) 0.069(4) Uani 1 1 d . . .
H8 H -0.0708 0.2449 0.2756 0.083 Uiso 1 1 calc R . .
C9 C -0.0112(9) 0.1710(9) 0.2117(5) 0.057(3) Uani 1 1 d . . .
H9 H -0.0524 0.1299 0.2082 0.068 Uiso 1 1 calc R . .
C10 C 0.0633(7) 0.1663(7) 0.1772(5) 0.041(2) Uani 1 1 d . . .
C11 C 0.1228(7) 0.2276(7) 0.1828(5) 0.040(2) Uani 1 1 d . . .
H11 H 0.1720 0.2230 0.1594 0.048 Uiso 1 1 calc R . .
C12 C 0.0712(7) 0.0941(6) 0.1337(4) 0.038(2) Uani 1 1 d . . .
C13 C 0.1231(7) -0.0033(7) 0.0702(4) 0.037(2) Uani 1 1 d . . .
C14 C 0.1847(7) -0.0575(8) 0.0395(5) 0.045(2) Uani 1 1 d . . .
C15 C 0.2171(9) -0.0369(9) -0.0207(5) 0.058(4) Uani 1 1 d . . .
H15 H 0.1981 0.0102 -0.0425 0.069 Uiso 1 1 calc R . .
C16 C 0.2782(8) -0.0888(9) -0.0466(5) 0.054(3) Uani 1 1 d . . .
H16 H 0.3010 -0.0757 -0.0859 0.064 Uiso 1 1 calc R . .
C17 C 0.3057(8) -0.1597(8) -0.0148(5) 0.049(3) Uani 1 1 d . . .
H17 H 0.3455 -0.1943 -0.0336 0.059 Uiso 1 1 calc R . .
C18 C 0.2746(7) -0.1800(7) 0.0449(5) 0.042(3) Uani 1 1 d . . .
C19 C 0.2138(7) -0.1281(7) 0.0709(5) 0.040(2) Uani 1 1 d . . .
H19 H 0.1921 -0.1410 0.1106 0.048 Uiso 1 1 calc R . .
C20 C 0.3059(7) -0.2536(7) 0.0810(5) 0.043(3) Uani 1 1 d . . .
C21 C 0.2623(8) -0.2825(8) 0.1348(5) 0.049(3) Uani 1 1 d . . .
H21 H 0.2100 -0.2603 0.1451 0.059 Uiso 1 1 calc R . .
C22 C 0.2986(8) -0.3452(8) 0.1727(6) 0.050(3) Uani 1 1 d . . .
H22 H 0.2692 -0.3629 0.2083 0.060 Uiso 1 1 calc R . .
C23 C 0.4101(7) -0.3578(7) 0.1067(5) 0.042(2) Uani 1 1 d . . .
H23 H 0.4599 -0.3842 0.0955 0.050 Uiso 1 1 calc R . .
C24 C 0.3772(7) -0.2955(7) 0.0668(5) 0.041(3) Uani 1 1 d . . .
H24 H 0.4052 -0.2827 0.0295 0.050 Uiso 1 1 calc R . .
C25 C -0.011(2) 0.538(4) 0.419(3) 0.19(3) Uani 0.50 1 d PD . .
H25A H -0.0119 0.5311 0.4645 0.285 Uiso 0.50 1 calc PR . .
H25B H -0.0446 0.4951 0.4000 0.285 Uiso 0.50 1 calc PR . .
H25C H -0.0335 0.5922 0.4086 0.285 Uiso 0.50 1 calc PR . .
C26 C 0.852(4) 0.571(4) -0.004(2) 0.18(2) Uani 0.50 1 d PDU . .
H26A H 0.8505 0.6314 -0.0089 0.270 Uiso 0.50 1 calc PR . .
H26B H 0.8036 0.5475 -0.0246 0.270 Uiso 0.50 1 calc PR . .
H26C H 0.9019 0.5499 -0.0237 0.270 Uiso 0.50 1 calc PR . .
Cd1 Cd -0.06023(4) -0.06023(4) 0.0000 0.0382(3) Uani 1 2 d S . .
F1 F 0.6348(14) 0.5535(12) 0.0351(6) 0.151(8) Uani 0.75 1 d P . .
F2 F 0.5936(10) 0.6649(15) 0.0537(7) 0.139(8) Uani 0.75 1 d P . .
F3 F 0.7100(13) 0.6536(14) 0.0009(18) 0.126(9) Uani 0.50 1 d PU . .
F5 F 0.2608(7) 0.2628(7) 0.0522(4) 0.089(3) Uani 1 1 d DU . .
F6 F 0.1737(5) 0.1737(5) 0.0000 0.080(3) Uani 1 2 d SDU . .
F7 F 0.1554(15) 0.2983(15) -0.0028(16) 0.144(9) Uani 0.50 1 d PDU . .
N1 N 0.0396(6) -0.0076(6) 0.0684(4) 0.043(2) Uani 1 1 d . . .
N2 N 0.0079(6) 0.0547(6) 0.1089(4) 0.042(2) Uani 1 1 d . . .
N3 N 0.1448(5) 0.0594(6) 0.1110(4) 0.040(2) Uani 1 1 d . . .
N4 N 0.2259(6) 0.0831(7) 0.1295(5) 0.057(3) Uani 1 1 d . . .
H4A H 0.2557 0.0372 0.1379 0.086 Uiso 1 1 d R . .
H4B H 0.2503 0.1115 0.0982 0.086 Uiso 1 1 d R . .
N5 N 0.3120(6) 0.4763(6) 0.2437(4) 0.043(2) Uani 1 1 d . . .
N6 N 0.3716(6) -0.3804(6) 0.1609(4) 0.044(2) Uani 1 1 d . . .
O1 O 0.074(2) 0.532(3) 0.397(2) 0.21(3) Uani 0.50 1 d PD . .
H1A H 0.0802 0.5623 0.3658 0.310 Uiso 0.50 1 calc PR . .
O2 O 0.851(3) 0.550(3) 0.0622(19) 0.157(13) Uani 0.50 1 d PDU . .
H2A H 0.8854 0.5790 0.0811 0.235 Uiso 0.50 1 calc PR . .


_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
B1 F1 1.37(2) 7 ?
B1 F1 1.37(2) . ?
B1 F2 1.393(17) 7 ?
B1 F2 1.393(17) . ?
B1 F3 1.43(3) 7 ?
B1 F3 1.43(3) . ?
B2 B2 0.68(4) 7 ?
B2 F7 1.289(10) . ?
B2 F6 1.289(10) . ?
B2 F5 1.298(10) . ?
B2 F5 1.44(2) 7 ?
B2 F7 1.94(4) 7 ?
C1 C5 1.351(16) . ?
C1 N5 1.358(14) . ?
C1 H1 0.9300 . ?
C2 N5 1.347(14) . ?
C2 C3 1.365(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(15) . ?
C4 C6 1.473(17) . ?
C5 H5 0.9300 . ?
C6 C11 1.389(15) . ?
C6 C7 1.413(16) . ?
C7 C8 1.346(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(15) . ?
C10 C12 1.478(14) . ?
C11 H11 0.9300 . ?
C12 N2 1.299(13) . ?
C12 N3 1.381(13) . ?
C13 N1 1.332(14) . ?
C13 N3 1.364(13) . ?
C13 C14 1.459(15) . ?
C14 C19 1.386(16) . ?
C14 C15 1.414(16) . ?
C15 C16 1.388(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(16) . ?
C18 C20 1.486(16) . ?
C19 H19 0.9300 . ?
C20 C24 1.351(16) . ?
C20 C21 1.410(16) . ?
C21 C22 1.405(16) . ?
C21 H21 0.9300 . ?
C22 N6 1.315(15) . ?
C22 H22 0.9300 . ?
C23 N6 1.349(14) . ?
C23 C24 1.404(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O1 1.443(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O2 1.448(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cd1 N1 2.307(9) 7 ?
Cd1 N1 2.307(9) . ?
Cd1 N6 2.370(9) 3_444 ?
Cd1 N6 2.370(9) 6_445 ?
Cd1 N5 2.439(9) 6_455 ?
Cd1 N5 2.439(9) 3_544 ?
F2 F3 1.66(4) 7 ?
F3 F3 1.27(4) 7 ?
F3 F2 1.66(4) 7 ?
F5 B2 1.44(2) 7 ?
F6 B2 1.289(10) 7 ?
F7 B2 1.94(4) 7 ?
N1 N2 1.403(12) . ?
N3 N4 1.403(12) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 Cd1 2.439(9) 4 ?
N6 Cd1 2.370(9) 4_545 ?
O1 H1A 0.8200 . ?
O2 H2A 0.8200 . ?

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
F1 B1 F1 119(3) 7 . ?
F1 B1 F2 88.9(13) 7 7 ?
F1 B1 F2 95.2(12) . 7 ?
F1 B1 F2 95.2(12) 7 . ?
F1 B1 F2 88.9(13) . . ?
F2 B1 F2 172(3) 7 . ?
F1 B1 F3 98.6(15) 7 7 ?
F1 B1 F3 139.4(19) . 7 ?
F2 B1 F3 101(2) 7 7 ?
F2 B1 F3 72.0(19) . 7 ?
F1 B1 F3 139.4(19) 7 . ?
F1 B1 F3 98.6(15) . . ?
F2 B1 F3 72.0(19) 7 . ?
F2 B1 F3 101(2) . . ?
F3 B1 F3 53(2) 7 . ?
B2 B2 F7 159(4) 7 . ?
B2 B2 F6 74.7(9) 7 . ?
F7 B2 F6 102.2(16) . . ?
B2 B2 F5 88(2) 7 . ?
F7 B2 F5 110(2) . . ?
F6 B2 F5 122.9(15) . . ?
B2 B2 F5 64(2) 7 7 ?
F7 B2 F5 100(2) . 7 ?
F6 B2 F5 112.4(12) . 7 ?
F5 B2 F5 107.1(13) . 7 ?
B2 B2 F7 14(3) 7 7 ?
F7 B2 F7 172.2(15) . 7 ?
F6 B2 F7 73.8(12) . 7 ?
F5 B2 F7 77.7(14) . 7 ?
F5 B2 F7 76.0(13) 7 7 ?
C5 C1 N5 123.4(10) . . ?
C5 C1 H1 118.3 . . ?
N5 C1 H1 118.3 . . ?
N5 C2 C3 122.9(10) . . ?
N5 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 121.8(11) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 114.0(11) . . ?
C5 C4 C6 123.0(10) . . ?
C3 C4 C6 123.0(10) . . ?
C1 C5 C4 121.8(10) . . ?
C1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C11 C6 C7 117.3(11) . . ?
C11 C6 C4 121.0(10) . . ?
C7 C6 C4 121.7(10) . . ?
C8 C7 C6 120.5(11) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.2(12) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 117.3(11) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C11 C10 C9 120.5(10) . . ?
C11 C10 C12 123.4(10) . . ?
C9 C10 C12 116.1(10) . . ?
C10 C11 C6 122.2(10) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
N2 C12 N3 108.9(8) . . ?
N2 C12 C10 124.1(10) . . ?
N3 C12 C10 126.9(10) . . ?
N1 C13 N3 108.0(9) . . ?
N1 C13 C14 128.9(10) . . ?
N3 C13 C14 123.0(10) . . ?
C19 C14 C15 119.9(11) . . ?
C19 C14 C13 119.6(9) . . ?
C15 C14 C13 120.5(11) . . ?
C16 C15 C14 118.2(11) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 121.1(10) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.0(11) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.0(11) . . ?
C19 C18 C20 120.1(10) . . ?
C17 C18 C20 121.9(11) . . ?
C14 C19 C18 121.9(10) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C24 C20 C21 115.6(11) . . ?
C24 C20 C18 123.9(11) . . ?
C21 C20 C18 120.4(10) . . ?
C22 C21 C20 119.2(11) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N6 C22 C21 124.1(11) . . ?
N6 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N6 C23 C24 122.0(10) . . ?
N6 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C20 C24 C23 122.0(11) . . ?
C20 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 Cd1 N1 83.7(4) 7 . ?
N1 Cd1 N6 87.9(3) 7 3_444 ?
N1 Cd1 N6 159.9(3) . 3_444 ?
N1 Cd1 N6 159.9(3) 7 6_445 ?
N1 Cd1 N6 87.9(3) . 6_445 ?
N6 Cd1 N6 105.4(4) 3_444 6_445 ?
N1 Cd1 N5 87.7(3) 7 6_455 ?
N1 Cd1 N5 110.0(3) . 6_455 ?
N6 Cd1 N5 87.8(3) 3_444 6_455 ?
N6 Cd1 N5 78.0(3) 6_445 6_455 ?
N1 Cd1 N5 110.0(3) 7 3_544 ?
N1 Cd1 N5 87.7(3) . 3_544 ?
N6 Cd1 N5 78.0(3) 3_444 3_544 ?
N6 Cd1 N5 87.8(3) 6_445 3_544 ?
N5 Cd1 N5 156.6(4) 6_455 3_544 ?
B1 F2 F3 55.0(15) . 7 ?
F3 F3 B1 63.6(10) 7 . ?
F3 F3 F2 95(3) 7 7 ?
B1 F3 F2 53.0(12) . 7 ?
B2 F5 B2 28.0(15) . 7 ?
B2 F6 B2 30.5(18) 7 . ?
B2 F7 B2 7.1(15) . 7 ?
C13 N1 N2 107.8(9) . . ?
C13 N1 Cd1 136.4(7) . . ?
N2 N1 Cd1 113.0(6) . . ?
C12 N2 N1 108.0(8) . . ?
C13 N3 C12 107.3(8) . . ?
C13 N3 N4 127.4(9) . . ?
C12 N3 N4 125.3(9) . . ?
N3 N4 H4A 109.0 . . ?
N3 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C2 N5 C1 116.1(10) . . ?
C2 N5 Cd1 127.7(7) . 4 ?
C1 N5 Cd1 116.0(7) . 4 ?
C22 N6 C23 116.6(10) . . ?
C22 N6 Cd1 115.2(7) . 4_545 ?
C23 N6 Cd1 124.9(7) . 4_545 ?
C25 O1 H1A 109.5 . . ?
C26 O2 H2A 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
N5 C2 C3 C4 0.5(19) . . . . ?
C2 C3 C4 C5 -2.0(18) . . . . ?
C2 C3 C4 C6 175.3(11) . . . . ?
N5 C1 C5 C4 0.4(19) . . . . ?
C3 C4 C5 C1 1.5(18) . . . . ?
C6 C4 C5 C1 -175.8(11) . . . . ?
C5 C4 C6 C11 23.6(18) . . . . ?
C3 C4 C6 C11 -153.5(12) . . . . ?
C5 C4 C6 C7 -159.0(12) . . . . ?
C3 C4 C6 C7 24.0(19) . . . . ?
C11 C6 C7 C8 -2(2) . . . . ?
C4 C6 C7 C8 -179.2(14) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -0.4(19) . . . . ?
C8 C9 C10 C12 -178.2(12) . . . . ?
C9 C10 C11 C6 -0.2(18) . . . . ?
C12 C10 C11 C6 177.5(10) . . . . ?
C7 C6 C11 C10 1.2(17) . . . . ?
C4 C6 C11 C10 178.7(11) . . . . ?
C11 C10 C12 N2 -152.1(11) . . . . ?
C9 C10 C12 N2 25.6(16) . . . . ?
C11 C10 C12 N3 25.4(17) . . . . ?
C9 C10 C12 N3 -156.8(11) . . . . ?
N1 C13 C14 C19 -89.8(14) . . . . ?
N3 C13 C14 C19 85.1(15) . . . . ?
N1 C13 C14 C15 92.7(16) . . . . ?
N3 C13 C14 C15 -92.3(13) . . . . ?
C19 C14 C15 C16 -0.1(19) . . . . ?
C13 C14 C15 C16 177.3(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C19 1.5(18) . . . . ?
C16 C17 C18 C20 -177.2(12) . . . . ?
C15 C14 C19 C18 -0.1(18) . . . . ?
C13 C14 C19 C18 -177.6(10) . . . . ?
C17 C18 C19 C14 -0.6(17) . . . . ?
C20 C18 C19 C14 178.2(11) . . . . ?
C19 C18 C20 C24 -163.9(11) . . . . ?
C17 C18 C20 C24 14.8(17) . . . . ?
C19 C18 C20 C21 14.3(16) . . . . ?
C17 C18 C20 C21 -167.0(11) . . . . ?
C24 C20 C21 C22 6.3(17) . . . . ?
C18 C20 C21 C22 -172.1(11) . . . . ?
C20 C21 C22 N6 -1(2) . . . . ?
C21 C20 C24 C23 -6.5(16) . . . . ?
C18 C20 C24 C23 171.8(10) . . . . ?
N6 C23 C24 C20 1.3(17) . . . . ?
F1 B1 F2 F3 -97.4(16) 7 . . 7 ?
F1 B1 F2 F3 143.6(19) . . . 7 ?
F2 B1 F2 F3 22.9(11) 7 . . 7 ?
F3 B1 F2 F3 45(2) . . . 7 ?
F1 B1 F3 F3 53(5) 7 . . 7 ?
F1 B1 F3 F3 -148(3) . . . 7 ?
F2 B1 F3 F3 119(3) 7 . . 7 ?
F2 B1 F3 F3 -58(3) . . . 7 ?
F1 B1 F3 F2 -66(2) 7 . . 7 ?
F1 B1 F3 F2 92.7(13) . . . 7 ?
F2 B1 F3 F2 -176.8(11) . . . 7 ?
F3 B1 F3 F2 -119(3) 7 . . 7 ?
F7 B2 F5 B2 -169(3) . . . 7 ?
F6 B2 F5 B2 70.3(18) . . . 7 ?
F5 B2 F5 B2 -62.0(17) 7 . . 7 ?
F7 B2 F5 B2 9.0(16) 7 . . 7 ?
F7 B2 F6 B2 159(4) . . . 7 ?
F5 B2 F6 B2 -77(3) . . . 7 ?
F5 B2 F6 B2 53(3) 7 . . 7 ?
F7 B2 F6 B2 -14(3) 7 . . 7 ?
F6 B2 F7 B2 -79(4) . . . 7 ?
F5 B2 F7 B2 149(5) . . . 7 ?
F5 B2 F7 B2 36(4) 7 . . 7 ?
F7 B2 F7 B2 -20(13) 7 . . 7 ?
N3 C13 N1 N2 0.4(11) . . . . ?
C14 C13 N1 N2 176.0(10) . . . . ?
N3 C13 N1 Cd1 159.4(8) . . . . ?
C14 C13 N1 Cd1 -25.1(17) . . . . ?
N1 Cd1 N1 C13 -63.9(10) 7 . . . ?
N6 Cd1 N1 C13 2.1(17) 3_444 . . . ?
N6 Cd1 N1 C13 134.4(11) 6_445 . . . ?
N5 Cd1 N1 C13 -149.2(10) 6_455 . . . ?
N5 Cd1 N1 C13 46.5(11) 3_544 . . . ?
N1 Cd1 N1 N2 94.3(7) 7 . . . ?
N6 Cd1 N1 N2 160.3(8) 3_444 . . . ?
N6 Cd1 N1 N2 -67.4(7) 6_445 . . . ?
N5 Cd1 N1 N2 9.0(7) 6_455 . . . ?
N5 Cd1 N1 N2 -155.3(7) 3_544 . . . ?
N3 C12 N2 N1 -0.3(11) . . . . ?
C10 C12 N2 N1 177.6(9) . . . . ?
C13 N1 N2 C12 -0.1(11) . . . . ?
Cd1 N1 N2 C12 -164.5(6) . . . . ?
N1 C13 N3 C12 -0.6(11) . . . . ?
C14 C13 N3 C12 -176.5(9) . . . . ?
N1 C13 N3 N4 176.8(10) . . . . ?
C14 C13 N3 N4 1.0(17) . . . . ?
N2 C12 N3 C13 0.6(11) . . . . ?
C10 C12 N3 C13 -177.3(9) . . . . ?
N2 C12 N3 N4 -176.9(10) . . . . ?
C10 C12 N3 N4 5.2(17) . . . . ?
C3 C2 N5 C1 1.4(17) . . . . ?
C3 C2 N5 Cd1 -173.4(8) . . . 4 ?
C5 C1 N5 C2 -1.9(17) . . . . ?
C5 C1 N5 Cd1 173.5(9) . . . 4 ?
C21 C22 N6 C23 -4.4(18) . . . . ?
C21 C22 N6 Cd1 156.3(10) . . . 4_545 ?
C24 C23 N6 C22 4.3(17) . . . . ?
C24 C23 N6 Cd1 -154.4(8) . . . 4_545 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        67.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.365
_refine_diff_density_min         -2.921
_refine_diff_density_rms         0.160
