# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_I
_audit_block_doi                 10.5517/cc14c20l
_database_code_depnum_ccdc_archive 'CCDC 1053318'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
2 10.1002/chem.201804349 2018
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C6 H6)'
_chemical_formula_sum            'C72 H24 B2 F30 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1600.57

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   19.915(3)
_cell_length_b                   19.847(3)
_cell_length_c                   16.513(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.719(3)
_cell_angle_gamma                90
_cell_volume                     6366.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            transparent
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            64135
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_full        24.65
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             10739
_reflns_number_gt                6156
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1211
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_number_reflns         10739
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+2.4142P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 1.0986(2) 0.6577(2) 0.6685(3) 0.0189(10) Uani d . . . 1 . .
B B2 0.4134(2) 0.3067(2) 0.8606(3) 0.0192(10) Uani d . . . 1 . .
C C1 0.86426(18) 0.46906(18) 0.6597(2) 0.0170(9) Uani d . . . 1 . .
C C2 0.81013(17) 0.44941(17) 0.7044(2) 0.0146(8) Uani d . . . 1 . .
C C3 0.79253(18) 0.38282(18) 0.7086(2) 0.0209(9) Uani d . . . 1 . .
H H3 0.8154 0.3495 0.6833 0.025 Uiso calc U . R 1 . .
C C4 0.74094(18) 0.36335(19) 0.7500(2) 0.0219(9) Uani d . . . 1 . .
H H4 0.7292 0.3172 0.7529 0.026 Uiso calc U . R 1 . .
C C5 0.70754(18) 0.41185(18) 0.7864(2) 0.0196(9) Uani d . . . 1 . .
C C6 0.65421(19) 0.39059(19) 0.8309(2) 0.0222(9) Uani d . . . 1 . .
C C7 0.63353(19) 0.51233(19) 0.8589(2) 0.0185(9) Uani d . . . 1 . .
C C8 0.69065(18) 0.53104(18) 0.8194(2) 0.0185(9) Uani d . . . 1 . .
C C9 0.70916(18) 0.59735(18) 0.8176(2) 0.0211(9) Uani d . . . 1 . .
H H9 0.6859 0.6307 0.8422 0.025 Uiso calc U . R 1 . .
C C10 0.76288(18) 0.61589(18) 0.7791(2) 0.0222(9) Uani d . . . 1 . .
H H10 0.7773 0.6615 0.7801 0.027 Uiso calc U . R 1 . .
C C11 0.79442(18) 0.56807(18) 0.7401(2) 0.0172(9) Uani d . . . 1 . .
C C12 0.84758(18) 0.59019(19) 0.6965(2) 0.0191(9) Uani d . . . 1 . .
C C13 0.77643(17) 0.49976(17) 0.7416(2) 0.0155(8) Uani d . . . 1 . .
C C14 0.72443(18) 0.48023(18) 0.7833(2) 0.0167(9) Uani d . . . 1 . .
C C15 0.98613(18) 0.59200(17) 0.6528(2) 0.0170(9) Uani d . . . 1 . .
H H15 0.9932 0.5981 0.7111 0.02 Uiso calc U . R 1 . .
C C16 0.92754(17) 0.56020(17) 0.6111(2) 0.0153(8) Uani d . . . 1 . .
C C17 0.91549(18) 0.55223(17) 0.5266(2) 0.0178(9) Uani d . . . 1 . .
H H17 0.8746 0.5312 0.497 0.021 Uiso calc U . R 1 . .
C C18 0.96441(18) 0.57564(18) 0.4858(2) 0.0186(9) Uani d . . . 1 . .
H H18 0.9578 0.5705 0.4273 0.022 Uiso calc U . R 1 . .
C C19 1.02268(18) 0.60647(17) 0.5306(2) 0.0160(9) Uani d . . . 1 . .
H H19 1.0561 0.6224 0.502 0.019 Uiso calc U . R 1 . .
C C20 0.51616(18) 0.38437(18) 0.8717(2) 0.0183(9) Uani d . . . 1 . .
H H20 0.5115 0.3741 0.8145 0.022 Uiso calc U . R 1 . .
C C21 0.56986(18) 0.42392(18) 0.9107(2) 0.0179(9) Uani d . . . 1 . .
C C22 0.57535(18) 0.44185(18) 0.9930(2) 0.0178(9) Uani d . . . 1 . .
H H22 0.6119 0.4698 1.0207 0.021 Uiso calc U . R 1 . .
C C23 0.52684(18) 0.41834(18) 1.0336(2) 0.0184(9) Uani d . . . 1 . .
H H23 0.5287 0.4308 1.0896 0.022 Uiso calc U . R 1 . .
C C24 0.47522(18) 0.37627(18) 0.9919(2) 0.0189(9) Uani d . . . 1 . .
H H24 0.4428 0.3588 1.0208 0.023 Uiso calc U . R 1 . .
C C1A 1.14545(17) 0.61002(17) 0.7414(2) 0.0138(8) Uani d . . . 1 . .
C C2A 1.13531(18) 0.54361(18) 0.7611(2) 0.0178(9) Uani d . . . 1 . .
C C3A 1.17518(19) 0.51004(18) 0.8273(2) 0.0201(9) Uani d . . . 1 . .
C C4A 1.22967(19) 0.54232(19) 0.8769(2) 0.0213(9) Uani d . . . 1 . .
C C5A 1.24524(18) 0.60694(18) 0.8578(2) 0.0164(9) Uani d . . . 1 . .
C C6A 1.20322(18) 0.63913(18) 0.7928(2) 0.0183(9) Uani d . . . 1 . .
C C7A 1.05784(18) 0.71842(18) 0.7059(2) 0.0178(9) Uani d . . . 1 . .
C C8A 1.05851(18) 0.73159(18) 0.7884(2) 0.0183(9) Uani d . . . 1 . .
C C9A 1.0178(2) 0.77870(19) 0.8158(2) 0.0231(9) Uani d . . . 1 . .
C C10A 0.9716(2) 0.81521(19) 0.7581(3) 0.0253(10) Uani d . . . 1 . .
C C11A 0.9677(2) 0.80485(19) 0.6751(2) 0.0248(10) Uani d . . . 1 . .
C C12A 1.01017(19) 0.75755(18) 0.6514(2) 0.0192(9) Uani d . . . 1 . .
C C13A 1.14872(18) 0.68187(18) 0.6069(2) 0.0170(9) Uani d . . . 1 . .
C C14A 1.16465(19) 0.74742(18) 0.5883(2) 0.0203(9) Uani d . . . 1 . .
C C15A 1.2088(2) 0.76375(19) 0.5383(2) 0.0242(10) Uani d . . . 1 . .
C C16A 1.24102(19) 0.7131(2) 0.5044(2) 0.0245(10) Uani d . . . 1 . .
C C17A 1.22799(19) 0.64743(19) 0.5207(2) 0.0204(9) Uani d . . . 1 . .
C C18A 1.18317(18) 0.63357(17) 0.5706(2) 0.0159(8) Uani d . . . 1 . .
C C1B 0.35748(18) 0.34908(18) 0.7920(2) 0.0176(9) Uani d . . . 1 . .
C C2B 0.34896(18) 0.41759(19) 0.7814(2) 0.0197(9) Uani d . . . 1 . .
C C3B 0.29391(19) 0.44721(18) 0.7287(2) 0.0198(9) Uani d . . . 1 . .
C C4B 0.24141(19) 0.4075(2) 0.6865(2) 0.0240(10) Uani d . . . 1 . .
C C5B 0.2454(2) 0.3389(2) 0.6958(2) 0.0270(10) Uani d . . . 1 . .
C C6B 0.30382(19) 0.31219(19) 0.7450(2) 0.0224(9) Uani d . . . 1 . .
C C7B 0.36650(18) 0.27034(19) 0.9188(2) 0.0215(9) Uani d . . . 1 . .
C C8B 0.3188(2) 0.3073(2) 0.9505(2) 0.0252(10) Uani d . . . 1 . .
C C9B 0.2655(2) 0.2800(2) 0.9796(3) 0.0344(11) Uani d . . . 1 . .
C C10B 0.2570(2) 0.2115(3) 0.9785(3) 0.0397(12) Uani d . . . 1 . .
C C11B 0.3025(2) 0.1723(2) 0.9497(3) 0.0349(11) Uani d . . . 1 . .
C C12B 0.3560(2) 0.2014(2) 0.9216(2) 0.0250(10) Uani d . . . 1 . .
C C13B 0.46361(18) 0.25550(18) 0.8237(2) 0.0206(9) Uani d . . . 1 . .
C C14B 0.4662(2) 0.24702(19) 0.7411(3) 0.0258(10) Uani d . . . 1 . .
C C15B 0.5166(2) 0.2103(2) 0.7157(3) 0.0334(11) Uani d . . . 1 . .
C C16B 0.5669(2) 0.1792(2) 0.7725(3) 0.0362(12) Uani d . . . 1 . .
C C17B 0.5666(2) 0.1848(2) 0.8547(3) 0.0300(11) Uani d . . . 1 . .
C C18B 0.51650(19) 0.22280(19) 0.8782(2) 0.0224(9) Uani d . . . 1 . .
C C1S 0.5269(3) 0.5073(2) 0.3357(3) 0.0611(16) Uani d . . . 1 . .
H H1S 0.5587 0.4843 0.3102 0.073 Uiso calc U . R 1 . .
C C2S 0.5405(3) 0.5723(3) 0.3637(3) 0.0593(15) Uani d . . . 1 . .
H H2S 0.5819 0.5939 0.3586 0.071 Uiso calc U . R 1 . .
C C3S 0.4937(3) 0.6059(3) 0.3991(3) 0.0614(16) Uani d . . . 1 . .
H H3S 0.5023 0.651 0.4177 0.074 Uiso calc U . R 1 . .
C C4S 0.4344(3) 0.5738(3) 0.4074(3) 0.0580(15) Uani d . . . 1 . .
H H4S 0.4019 0.597 0.4316 0.07 Uiso calc U . R 1 . .
C C5S 0.4219(3) 0.5086(3) 0.3811(3) 0.0533(14) Uani d . . . 1 . .
H H5S 0.3813 0.4863 0.3881 0.064 Uiso calc U . R 1 . .
C C6S 0.4679(3) 0.4753(3) 0.3446(3) 0.0548(15) Uani d . . . 1 . .
H H6S 0.4589 0.4304 0.3255 0.066 Uiso calc U . R 1 . .
C C7S 0.1220(3) 0.4538(3) 0.0464(3) 0.0546(14) Uani d . . . 1 . .
H H7S 0.1561 0.4401 0.0176 0.066 Uiso calc U . R 1 . .
C C8S 0.1162(2) 0.5202(3) 0.0653(3) 0.0486(14) Uani d . . . 1 . .
H H8S 0.1462 0.5524 0.0496 0.058 Uiso calc U . R 1 . .
C C9S 0.0676(2) 0.5404(2) 0.1067(3) 0.0438(13) Uani d . . . 1 . .
H H9S 0.0645 0.5867 0.1201 0.053 Uiso calc U . R 1 . .
C C10S 0.0235(2) 0.4953(3) 0.1293(3) 0.0456(13) Uani d . . . 1 . .
H H10S -0.0105 0.5101 0.1575 0.055 Uiso calc U . R 1 . .
C C11S 0.0288(3) 0.4276(3) 0.1104(3) 0.0537(15) Uani d . . . 1 . .
H H11S -0.0016 0.3955 0.1257 0.064 Uiso calc U . R 1 . .
C C12S 0.0794(3) 0.4071(3) 0.0685(3) 0.0552(15) Uani d . . . 1 . .
H H12S 0.0839 0.3609 0.0556 0.066 Uiso calc U . R 1 . .
F F2A 1.08408(10) 0.50595(10) 0.71321(13) 0.0233(5) Uani d . . . 1 . .
F F3A 1.16150(11) 0.44545(10) 0.84321(13) 0.0302(6) Uani d . . . 1 . .
F F4A 1.26869(10) 0.51033(11) 0.94318(13) 0.0301(6) Uani d . . . 1 . .
F F5A 1.30102(10) 0.63793(10) 0.90395(13) 0.0245(5) Uani d . . . 1 . .
F F6A 1.21818(10) 0.70433(10) 0.77930(13) 0.0231(5) Uani d . . . 1 . .
F F8A 1.10061(11) 0.69704(11) 0.85115(13) 0.0270(5) Uani d . . . 1 . .
F F9A 1.02126(12) 0.78760(11) 0.89711(13) 0.0336(6) Uani d . . . 1 . .
F F10A 0.93077(12) 0.86105(12) 0.78336(14) 0.0425(7) Uani d . . . 1 . .
F F11A 0.92269(12) 0.83953(12) 0.61802(14) 0.0417(7) Uani d . . . 1 . .
F F12A 1.00361(11) 0.74952(10) 0.56848(12) 0.0264(5) Uani d . . . 1 . .
F F14A 1.13652(11) 0.80056(10) 0.62124(13) 0.0276(5) Uani d . . . 1 . .
F F15A 1.22099(12) 0.82862(11) 0.52333(14) 0.0354(6) Uani d . . . 1 . .
F F16A 1.28380(12) 0.72805(11) 0.45443(14) 0.0365(6) Uani d . . . 1 . .
F F17A 1.25837(10) 0.59694(10) 0.48769(13) 0.0271(5) Uani d . . . 1 . .
F F18A 1.17127(10) 0.56726(10) 0.58388(12) 0.0215(5) Uani d . . . 1 . .
F F2B 0.39590(10) 0.46171(10) 0.82539(13) 0.0245(5) Uani d . . . 1 . .
F F3B 0.29070(11) 0.51474(10) 0.71866(13) 0.0298(6) Uani d . . . 1 . .
F F4B 0.18483(11) 0.43557(11) 0.63767(14) 0.0361(6) Uani d . . . 1 . .
F F5B 0.19330(11) 0.29882(11) 0.65761(14) 0.0379(6) Uani d . . . 1 . .
F F6B 0.30679(11) 0.24369(10) 0.74894(13) 0.0315(6) Uani d . . . 1 . .
F F8B 0.32227(10) 0.37572(11) 0.94991(13) 0.0299(6) Uani d . . . 1 . .
F F9B 0.22099(12) 0.32029(14) 1.00836(16) 0.0496(7) Uani d . . . 1 . .
F F10B 0.20339(14) 0.18272(15) 1.00252(17) 0.0637(9) Uani d . . . 1 . .
F F11B 0.29415(14) 0.10429(12) 0.94754(16) 0.0512(7) Uani d . . . 1 . .
F F12B 0.39587(12) 0.15730(11) 0.89103(15) 0.0374(6) Uani d . . . 1 . .
F F14B 0.41808(12) 0.27531(11) 0.67941(13) 0.0339(6) Uani d . . . 1 . .
F F15B 0.51745(14) 0.20765(13) 0.63414(16) 0.0521(8) Uani d . . . 1 . .
F F16B 0.61676(13) 0.14387(13) 0.74803(17) 0.0566(8) Uani d . . . 1 . .
F F17B 0.61600(12) 0.15421(12) 0.91224(16) 0.0447(7) Uani d . . . 1 . .
F F18B 0.51990(11) 0.22845(11) 0.96101(13) 0.0307(6) Uani d . . . 1 . .
N N1 0.87817(14) 0.53871(14) 0.65778(18) 0.0162(7) Uani d . . . 1 . .
N N2 0.62050(14) 0.44287(14) 0.86545(18) 0.0183(7) Uani d . . . 1 . .
N N3 1.03409(14) 0.61489(14) 0.61287(18) 0.0142(7) Uani d . . . 1 . .
N N4 0.46957(14) 0.35947(15) 0.91235(18) 0.0170(7) Uani d . . . 1 . .
O O1 0.89555(12) 0.42900(12) 0.62656(16) 0.0239(6) Uani d . . . 1 . .
O O2 0.63849(13) 0.33235(13) 0.83861(17) 0.0304(7) Uani d . . . 1 . .
O O3 0.59863(13) 0.55349(12) 0.88533(16) 0.0254(7) Uani d . . . 1 . .
O O4 0.86494(13) 0.64829(13) 0.69142(16) 0.0270(7) 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
B1 N3 . 1.641(5) ?
B1 C13A . 1.647(5) ?
B1 C7A . 1.647(5) ?
B1 C1A . 1.649(5) ?
B2 N4 . 1.630(5) ?
B2 C13B . 1.635(6) ?
B2 C1B . 1.636(5) ?
B2 C7B . 1.647(6) ?
C1 O1 . 1.212(4) ?
C1 N1 . 1.412(4) ?
C1 C2 . 1.486(5) ?
C2 C3 . 1.373(5) ?
C2 C13 . 1.417(5) ?
C3 C4 . 1.408(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.381(5) ?
C4 H4 . 0.95 ?
C5 C14 . 1.402(5) ?
C5 C6 . 1.480(5) ?
C6 O2 . 1.211(4) ?
C6 N2 . 1.422(5) ?
C7 O3 . 1.214(4) ?
C7 N2 . 1.411(4) ?
C7 C8 . 1.478(5) ?
C8 C9 . 1.369(5) ?
C8 C14 . 1.415(5) ?
C9 C10 . 1.408(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.374(5) ?
C10 H10 . 0.95 ?
C11 C13 . 1.404(5) ?
C11 C12 . 1.472(5) ?
C12 O4 . 1.212(4) ?
C12 N1 . 1.413(4) ?
C13 C14 . 1.418(5) ?
C15 N3 . 1.353(4) ?
C15 C16 . 1.371(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.372(5) ?
C16 N1 . 1.441(4) ?
C17 C18 . 1.382(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.375(5) ?
C18 H18 . 0.95 ?
C19 N3 . 1.338(4) ?
C19 H19 . 0.95 ?
C20 N4 . 1.352(4) ?
C20 C21 . 1.368(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.385(5) ?
C21 N2 . 1.432(4) ?
C22 C23 . 1.374(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.384(5) ?
C23 H23 . 0.95 ?
C24 N4 . 1.336(4) ?
C24 H24 . 0.95 ?
C1A C2A . 1.383(5) ?
C1A C6A . 1.396(5) ?
C2A F2A . 1.367(4) ?
C2A C3A . 1.375(5) ?
C3A F3A . 1.348(4) ?
C3A C4A . 1.366(5) ?
C4A F4A . 1.353(4) ?
C4A C5A . 1.372(5) ?
C5A F5A . 1.349(4) ?
C5A C6A . 1.366(5) ?
C6A F6A . 1.357(4) ?
C7A C8A . 1.384(5) ?
C7A C12A . 1.392(5) ?
C8A F8A . 1.366(4) ?
C8A C9A . 1.378(5) ?
C9A F9A . 1.341(4) ?
C9A C10A . 1.375(5) ?
C10A F10A . 1.345(4) ?
C10A C11A . 1.372(5) ?
C11A F11A . 1.339(4) ?
C11A C12A . 1.377(5) ?
C12A F12A . 1.356(4) ?
C13A C18A . 1.389(5) ?
C13A C14A . 1.390(5) ?
C14A F14A . 1.363(4) ?
C14A C15A . 1.370(5) ?
C15A F15A . 1.343(4) ?
C15A C16A . 1.376(5) ?
C16A F16A . 1.343(4) ?
C16A C17A . 1.368(5) ?
C17A F17A . 1.347(4) ?
C17A C18A . 1.369(5) ?
C18A F18A . 1.363(4) ?
C1B C2B . 1.377(5) ?
C1B C6B . 1.384(5) ?
C2B F2B . 1.367(4) ?
C2B C3B . 1.373(5) ?
C3B F3B . 1.350(4) ?
C3B C4B . 1.371(5) ?
C4B F4B . 1.353(4) ?
C4B C5B . 1.371(5) ?
C5B F5B . 1.348(4) ?
C5B C6B . 1.371(5) ?
C6B F6B . 1.362(4) ?
C7B C12B . 1.387(5) ?
C7B C8B . 1.390(5) ?
C8B F8B . 1.360(4) ?
C8B C9B . 1.370(5) ?
C9B F9B . 1.355(5) ?
C9B C10B . 1.370(6) ?
C10B F10B . 1.345(5) ?
C10B C11B . 1.358(6) ?
C11B F11B . 1.359(5) ?
C11B C12B . 1.378(6) ?
C12B F12B . 1.353(4) ?
C13B C18B . 1.386(5) ?
C13B C14B . 1.388(5) ?
C14B F14B . 1.357(4) ?
C14B C15B . 1.376(5) ?
C15B F15B . 1.352(5) ?
C15B C16B . 1.361(6) ?
C16B F16B . 1.348(5) ?
C16B C17B . 1.364(6) ?
C17B F17B . 1.352(4) ?
C17B C18B . 1.372(5) ?
C18B F18B . 1.358(4) ?
C1S C6S . 1.372(7) ?
C1S C2S . 1.378(6) ?
C1S H1S . 0.95 ?
C2S C3S . 1.376(7) ?
C2S H2S . 0.95 ?
C3S C4S . 1.374(7) ?
C3S H3S . 0.95 ?
C4S C5S . 1.372(7) ?
C4S H4S . 0.95 ?
C5S C6S . 1.370(7) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S C12S . 1.360(7) ?
C7S C8S . 1.364(7) ?
C7S H7S . 0.95 ?
C8S C9S . 1.363(6) ?
C8S H8S . 0.95 ?
C9S C10S . 1.361(6) ?
C9S H9S . 0.95 ?
C10S C11S . 1.389(7) ?
C10S H10S . 0.95 ?
C11S C12S . 1.403(7) ?
C11S H11S . 0.95 ?
C12S H12S . 0.95 ?

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
N3 B1 C13A . . 108.1(3) ?
N3 B1 C7A . . 101.5(3) ?
C13A B1 C7A . . 115.7(3) ?
N3 B1 C1A . . 111.1(3) ?
C13A B1 C1A . . 107.1(3) ?
C7A B1 C1A . . 113.1(3) ?
N4 B2 C13B . . 100.9(3) ?
N4 B2 C1B . . 108.5(3) ?
C13B B2 C1B . . 116.1(3) ?
N4 B2 C7B . . 112.8(3) ?
C13B B2 C7B . . 114.6(3) ?
C1B B2 C7B . . 104.0(3) ?
O1 C1 N1 . . 120.6(3) ?
O1 C1 C2 . . 123.6(3) ?
N1 C1 C2 . . 115.8(3) ?
C3 C2 C13 . . 120.4(3) ?
C3 C2 C1 . . 119.9(3) ?
C13 C2 C1 . . 119.7(3) ?
C2 C3 C4 . . 120.7(3) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 119.5(3) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C14 . . 121.1(3) ?
C4 C5 C6 . . 119.0(3) ?
C14 C5 C6 . . 119.9(3) ?
O2 C6 N2 . . 119.9(3) ?
O2 C6 C5 . . 123.7(3) ?
N2 C6 C5 . . 116.4(3) ?
O3 C7 N2 . . 120.0(3) ?
O3 C7 C8 . . 123.1(3) ?
N2 C7 C8 . . 116.8(3) ?
C9 C8 C14 . . 121.4(3) ?
C9 C8 C7 . . 119.2(3) ?
C14 C8 C7 . . 119.4(3) ?
C8 C9 C10 . . 119.7(3) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C11 C10 C9 . . 120.1(3) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C13 . . 120.9(3) ?
C10 C11 C12 . . 118.4(3) ?
C13 C11 C12 . . 120.7(3) ?
O4 C12 N1 . . 119.9(3) ?
O4 C12 C11 . . 124.4(3) ?
N1 C12 C11 . . 115.7(3) ?
C11 C13 C2 . . 121.7(3) ?
C11 C13 C14 . . 119.3(3) ?
C2 C13 C14 . . 119.0(3) ?
C5 C14 C8 . . 122.3(3) ?
C5 C14 C13 . . 119.3(3) ?
C8 C14 C13 . . 118.4(3) ?
N3 C15 C16 . . 121.6(3) ?
N3 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C17 . . 120.1(3) ?
C15 C16 N1 . . 118.3(3) ?
C17 C16 N1 . . 121.5(3) ?
C16 C17 C18 . . 118.3(3) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C19 C18 C17 . . 119.3(3) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
N3 C19 C18 . . 122.5(3) ?
N3 C19 H19 . . 118.8 ?
C18 C19 H19 . . 118.8 ?
N4 C20 C21 . . 121.8(4) ?
N4 C20 H20 . . 119.1 ?
C21 C20 H20 . . 119.1 ?
C20 C21 C22 . . 119.6(3) ?
C20 C21 N2 . . 118.2(3) ?
C22 C21 N2 . . 122.1(3) ?
C23 C22 C21 . . 118.7(3) ?
C23 C22 H22 . . 120.7 ?
C21 C22 H22 . . 120.7 ?
C22 C23 C24 . . 119.1(4) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
N4 C24 C23 . . 122.2(3) ?
N4 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C2A C1A C6A . . 113.3(3) ?
C2A C1A B1 . . 129.0(3) ?
C6A C1A B1 . . 117.7(3) ?
F2A C2A C3A . . 115.0(3) ?
F2A C2A C1A . . 120.9(3) ?
C3A C2A C1A . . 124.1(3) ?
F3A C3A C4A . . 119.8(3) ?
F3A C3A C2A . . 120.6(3) ?
C4A C3A C2A . . 119.5(3) ?
F4A C4A C3A . . 120.2(3) ?
F4A C4A C5A . . 120.4(3) ?
C3A C4A C5A . . 119.4(3) ?
F5A C5A C6A . . 121.1(3) ?
F5A C5A C4A . . 119.7(3) ?
C6A C5A C4A . . 119.2(3) ?
F6A C6A C5A . . 117.1(3) ?
F6A C6A C1A . . 118.4(3) ?
C5A C6A C1A . . 124.4(3) ?
C8A C7A C12A . . 112.8(3) ?
C8A C7A B1 . . 127.4(3) ?
C12A C7A B1 . . 119.2(3) ?
F8A C8A C9A . . 113.5(3) ?
F8A C8A C7A . . 121.6(3) ?
C9A C8A C7A . . 124.9(4) ?
F9A C9A C10A . . 120.2(3) ?
F9A C9A C8A . . 120.9(3) ?
C10A C9A C8A . . 118.9(4) ?
F10A C10A C11A . . 120.4(4) ?
F10A C10A C9A . . 120.0(4) ?
C11A C10A C9A . . 119.6(3) ?
F11A C11A C10A . . 120.5(3) ?
F11A C11A C12A . . 120.5(4) ?
C10A C11A C12A . . 118.9(4) ?
F12A C12A C11A . . 116.0(3) ?
F12A C12A C7A . . 119.2(3) ?
C11A C12A C7A . . 124.8(4) ?
C18A C13A C14A . . 113.1(3) ?
C18A C13A B1 . . 119.3(3) ?
C14A C13A B1 . . 127.6(3) ?
F14A C14A C15A . . 115.6(3) ?
F14A C14A C13A . . 120.1(3) ?
C15A C14A C13A . . 124.3(3) ?
F15A C15A C14A . . 120.3(3) ?
F15A C15A C16A . . 120.3(3) ?
C14A C15A C16A . . 119.4(3) ?
F16A C16A C17A . . 120.3(3) ?
F16A C16A C15A . . 120.3(3) ?
C17A C16A C15A . . 119.3(3) ?
F17A C17A C16A . . 120.5(3) ?
F17A C17A C18A . . 120.3(3) ?
C16A C17A C18A . . 119.2(3) ?
F18A C18A C17A . . 116.7(3) ?
F18A C18A C13A . . 118.5(3) ?
C17A C18A C13A . . 124.8(3) ?
C2B C1B C6B . . 113.2(3) ?
C2B C1B B2 . . 129.9(3) ?
C6B C1B B2 . . 116.1(3) ?
F2B C2B C3B . . 114.8(3) ?
F2B C2B C1B . . 121.0(3) ?
C3B C2B C1B . . 124.2(3) ?
F3B C3B C4B . . 119.9(3) ?
F3B C3B C2B . . 120.8(3) ?
C4B C3B C2B . . 119.3(3) ?
F4B C4B C5B . . 119.7(3) ?
F4B C4B C3B . . 120.5(3) ?
C5B C4B C3B . . 119.7(4) ?
F5B C5B C4B . . 120.9(4) ?
F5B C5B C6B . . 121.0(4) ?
C4B C5B C6B . . 118.1(4) ?
F6B C6B C5B . . 115.8(3) ?
F6B C6B C1B . . 118.8(3) ?
C5B C6B C1B . . 125.3(4) ?
C12B C7B C8B . . 112.7(4) ?
C12B C7B B2 . . 124.2(3) ?
C8B C7B B2 . . 120.7(3) ?
F8B C8B C9B . . 116.2(4) ?
F8B C8B C7B . . 118.9(3) ?
C9B C8B C7B . . 124.8(4) ?
F9B C9B C10B . . 120.2(4) ?
F9B C9B C8B . . 120.4(4) ?
C10B C9B C8B . . 119.4(4) ?
F10B C10B C11B . . 119.6(4) ?
F10B C10B C9B . . 121.4(4) ?
C11B C10B C9B . . 118.9(4) ?
C10B C11B F11B . . 119.4(4) ?
C10B C11B C12B . . 120.2(4) ?
F11B C11B C12B . . 120.4(4) ?
F12B C12B C11B . . 114.5(4) ?
F12B C12B C7B . . 121.3(3) ?
C11B C12B C7B . . 124.0(4) ?
C18B C13B C14B . . 113.2(3) ?
C18B C13B B2 . . 119.3(3) ?
C14B C13B B2 . . 126.9(3) ?
F14B C14B C15B . . 115.6(4) ?
F14B C14B C13B . . 121.0(3) ?
C15B C14B C13B . . 123.4(4) ?
F15B C15B C16B . . 120.0(4) ?
F15B C15B C14B . . 119.6(4) ?
C16B C15B C14B . . 120.4(4) ?
F16B C16B C15B . . 120.6(4) ?
F16B C16B C17B . . 120.4(4) ?
C15B C16B C17B . . 119.0(4) ?
F17B C17B C16B . . 120.0(4) ?
F17B C17B C18B . . 120.7(4) ?
C16B C17B C18B . . 119.3(4) ?
F18B C18B C17B . . 116.8(3) ?
F18B C18B C13B . . 118.5(3) ?
C17B C18B C13B . . 124.7(4) ?
C6S C1S C2S . . 120.4(5) ?
C6S C1S H1S . . 119.8 ?
C2S C1S H1S . . 119.8 ?
C3S C2S C1S . . 119.7(5) ?
C3S C2S H2S . . 120.2 ?
C1S C2S H2S . . 120.2 ?
C4S C3S C2S . . 119.7(5) ?
C4S C3S H3S . . 120.1 ?
C2S C3S H3S . . 120.1 ?
C5S C4S C3S . . 120.3(5) ?
C5S C4S H4S . . 119.8 ?
C3S C4S H4S . . 119.8 ?
C6S C5S C4S . . 120.1(5) ?
C6S C5S H5S . . 119.9 ?
C4S C5S H5S . . 119.9 ?
C5S C6S C1S . . 119.7(5) ?
C5S C6S H6S . . 120.1 ?
C1S C6S H6S . . 120.1 ?
C12S C7S C8S . . 120.5(5) ?
C12S C7S H7S . . 119.8 ?
C8S C7S H7S . . 119.8 ?
C9S C8S C7S . . 120.3(5) ?
C9S C8S H8S . . 119.9 ?
C7S C8S H8S . . 119.9 ?
C10S C9S C8S . . 121.1(5) ?
C10S C9S H9S . . 119.5 ?
C8S C9S H9S . . 119.5 ?
C9S C10S C11S . . 119.3(5) ?
C9S C10S H10S . . 120.4 ?
C11S C10S H10S . . 120.4 ?
C10S C11S C12S . . 119.3(5) ?
C10S C11S H11S . . 120.3 ?
C12S C11S H11S . . 120.3 ?
C7S C12S C11S . . 119.6(5) ?
C7S C12S H12S . . 120.2 ?
C11S C12S H12S . . 120.2 ?
C1 N1 C12 . . 126.3(3) ?
C1 N1 C16 . . 117.5(3) ?
C12 N1 C16 . . 116.2(3) ?
C7 N2 C6 . . 124.8(3) ?
C7 N2 C21 . . 117.3(3) ?
C6 N2 C21 . . 117.8(3) ?
C19 N3 C15 . . 118.2(3) ?
C19 N3 B1 . . 124.8(3) ?
C15 N3 B1 . . 116.8(3) ?
C24 N4 C20 . . 118.6(3) ?
C24 N4 B2 . . 125.1(3) ?
C20 N4 B2 . . 116.2(3) ?

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1474116'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C6 H4 F2)'
_chemical_formula_sum            'C72 H20 B2 F34 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1672.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   19.909(4)
_cell_length_b                   19.531(4)
_cell_length_c                   16.642(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.891(3)
_cell_angle_gamma                90
_cell_volume                     6355.(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6032
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.75
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            59977
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         24.18
_diffrn_reflns_theta_full        24.18
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             10172
_reflns_number_gt                5589
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1353
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_number_reflns         10172
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 0.4165(2) 0.3024(2) 0.8494(3) 0.0237(11) Uani d . . . 1 . .
B B2 1.1051(2) 0.6555(2) 0.6661(3) 0.0225(11) Uani d . . . 1 . .
C C1 0.6455(2) 0.5105(2) 0.8828(2) 0.0249(10) Uani d . . . 1 . .
C C2 0.7031(2) 0.52875(19) 0.8423(2) 0.0216(10) Uani d . . . 1 . .
C C3 0.7245(2) 0.5957(2) 0.8438(2) 0.0246(10) Uani d . . . 1 . .
H H3 0.7037 0.6291 0.8727 0.029 Uiso calc U . R 1 . .
C C4 0.7770(2) 0.6148(2) 0.8028(2) 0.0262(10) Uani d . . . 1 . .
H H4 0.7926 0.6609 0.8054 0.031 Uiso calc U . R 1 . .
C C5 0.8060(2) 0.56751(19) 0.7590(2) 0.0209(10) Uani d . . . 1 . .
C C6 0.8587(2) 0.5899(2) 0.7126(2) 0.0233(10) Uani d . . . 1 . .
C C7 0.8677(2) 0.4681(2) 0.6649(2) 0.0243(10) Uani d . . . 1 . .
C C8 0.8142(2) 0.44774(19) 0.7117(2) 0.0215(10) Uani d . . . 1 . .
C C9 0.7930(2) 0.3815(2) 0.7114(2) 0.0254(10) Uani d . . . 1 . .
H H9 0.8135 0.3483 0.682 0.031 Uiso calc U . R 1 . .
C C10 0.7416(2) 0.3613(2) 0.7533(3) 0.0270(10) Uani d . . . 1 . .
H H10 0.7274 0.3148 0.7522 0.032 Uiso calc U . R 1 . .
C C11 0.7116(2) 0.4096(2) 0.7964(2) 0.0229(10) Uani d . . . 1 . .
C C12 0.6567(2) 0.3876(2) 0.8398(3) 0.0255(10) Uani d . . . 1 . .
C C13 0.7331(2) 0.4782(2) 0.7991(2) 0.0223(10) Uani d . . . 1 . .
C C14 0.7851(2) 0.49852(19) 0.7562(2) 0.0209(10) Uani d . . . 1 . .
C C15 0.5170(2) 0.3841(2) 0.8727(3) 0.0252(10) Uani d . . . 1 . .
H H15 0.5149 0.3789 0.8155 0.03 Uiso calc U . R 1 . .
C C16 0.5703(2) 0.42079(19) 0.9180(3) 0.0224(10) Uani d . . . 1 . .
C C17 0.5706(2) 0.4334(2) 1.0003(3) 0.0254(10) Uani d . . . 1 . .
H H17 0.6061 0.4594 1.0326 0.03 Uiso calc U . R 1 . .
C C18 0.5183(2) 0.40731(19) 1.0333(2) 0.0220(10) Uani d . . . 1 . .
H H18 0.5158 0.4174 1.0885 0.026 Uiso calc U . R 1 . .
C C19 0.4689(2) 0.36635(19) 0.9873(3) 0.0232(10) Uani d . . . 1 . .
H H19 0.4351 0.3456 1.0127 0.028 Uiso calc U . R 1 . .
C C20 0.9939(2) 0.58878(19) 0.6568(3) 0.0240(10) Uani d . . . 1 . .
H H20 1.0037 0.5915 0.7148 0.029 Uiso calc U . R 1 . .
C C21 0.9334(2) 0.56008(19) 0.6184(2) 0.0195(9) Uani d . . . 1 . .
C C22 0.9184(2) 0.55461(19) 0.5345(2) 0.0243(10) Uani d . . . 1 . .
H H22 0.8767 0.5349 0.5073 0.029 Uiso calc U . R 1 . .
C C23 0.9665(2) 0.57900(19) 0.4912(3) 0.0241(10) Uani d . . . 1 . .
H H23 0.9582 0.5757 0.4332 0.029 Uiso calc U . R 1 . .
C C24 1.0262(2) 0.60794(19) 0.5323(2) 0.0227(10) Uani d . . . 1 . .
H H24 1.0585 0.6247 0.5018 0.027 Uiso calc U . R 1 . .
C C1A 0.3644(2) 0.2617(2) 0.8998(2) 0.0242(10) Uani d . . . 1 . .
C C2A 0.3524(2) 0.1916(2) 0.8967(3) 0.0286(11) Uani d . . . 1 . .
C C3A 0.2967(2) 0.1605(2) 0.9192(3) 0.0311(11) Uani d . . . 1 . .
C C4A 0.2485(2) 0.1998(2) 0.9475(3) 0.0341(12) Uani d . . . 1 . .
C C5A 0.2577(2) 0.2689(2) 0.9539(3) 0.0308(11) Uani d . . . 1 . .
C C6A 0.3143(2) 0.2976(2) 0.9303(2) 0.0261(10) Uani d . . . 1 . .
C C7A 0.4716(2) 0.2535(2) 0.8155(3) 0.0253(10) Uani d . . . 1 . .
C C8A 0.4841(2) 0.2510(2) 0.7369(3) 0.0280(11) Uani d . . . 1 . .
C C9A 0.5385(3) 0.2157(2) 0.7147(3) 0.0371(12) Uani d . . . 1 . .
C C10A 0.5819(2) 0.1797(2) 0.7722(3) 0.0360(12) Uani d . . . 1 . .
C C11A 0.5727(2) 0.1797(2) 0.8517(3) 0.0326(11) Uani d . . . 1 . .
C C12A 0.5191(2) 0.2169(2) 0.8717(3) 0.0289(11) Uani d . . . 1 . .
C C13A 0.3641(2) 0.3441(2) 0.7791(2) 0.0240(10) Uani d . . . 1 . .
C C14A 0.3171(2) 0.3055(2) 0.7259(3) 0.0277(10) Uani d . . . 1 . .
C C15A 0.2627(2) 0.3318(2) 0.6715(3) 0.0324(11) Uani d . . . 1 . .
C C16A 0.2554(2) 0.4017(2) 0.6644(3) 0.0318(11) Uani d . . . 1 . .
C C17A 0.3020(2) 0.4430(2) 0.7132(2) 0.0258(10) Uani d . . . 1 . .
C C18A 0.3533(2) 0.4139(2) 0.7701(2) 0.0230(10) Uani d . . . 1 . .
C C1B 1.15173(19) 0.60598(19) 0.7345(2) 0.0190(9) Uani d . . . 1 . .
C C2B 1.2078(2) 0.63615(19) 0.7857(2) 0.0221(10) Uani d . . . 1 . .
C C3B 1.2496(2) 0.6025(2) 0.8486(2) 0.0226(10) Uani d . . . 1 . .
C C4B 1.2361(2) 0.5351(2) 0.8634(2) 0.0225(10) Uani d . . . 1 . .
C C5B 1.1839(2) 0.50176(19) 0.8133(2) 0.0238(10) Uani d . . . 1 . .
C C6B 1.1444(2) 0.5369(2) 0.7494(2) 0.0230(10) Uani d . . . 1 . .
C C7B 1.1544(2) 0.68063(19) 0.6028(2) 0.0210(10) Uani d . . . 1 . .
C C8B 1.1722(2) 0.7472(2) 0.5859(2) 0.0249(10) Uani d . . . 1 . .
C C9B 1.2174(2) 0.7632(2) 0.5355(3) 0.0310(11) Uani d . . . 1 . .
C C10B 1.2484(2) 0.7113(2) 0.4993(3) 0.0301(11) Uani d . . . 1 . .
C C11B 1.2332(2) 0.6448(2) 0.5135(3) 0.0255(10) Uani d . . . 1 . .
C C12B 1.1877(2) 0.63106(19) 0.5640(2) 0.0226(10) Uani d . . . 1 . .
C C13B 1.0648(2) 0.71674(19) 0.7073(2) 0.0223(10) Uani d . . . 1 . .
C C14B 1.0649(2) 0.7267(2) 0.7894(2) 0.0238(10) Uani d . . . 1 . .
C C15B 1.0222(2) 0.7732(2) 0.8189(2) 0.0279(11) Uani d . . . 1 . .
C C16B 0.9768(2) 0.8115(2) 0.7654(3) 0.0342(12) Uani d . . . 1 . .
C C17B 0.9743(2) 0.8038(2) 0.6827(3) 0.0322(11) Uani d . . . 1 . .
C C18B 1.0180(2) 0.7576(2) 0.6563(2) 0.0237(10) Uani d . . . 1 . .
C C1S 0.5396(3) 0.5047(2) 0.3469(3) 0.0380(12) Uani d . . . 1 . .
H H1S 0.5744 0.4842 0.323 0.046 Uiso calc U . R 1 . .
C C2S 0.5540(3) 0.5528(3) 0.4077(3) 0.0495(14) Uani d . . . 1 . .
C C3S 0.5051(3) 0.5834(3) 0.4426(3) 0.0604(16) Uani d . . . 1 . .
H H3S 0.517 0.6173 0.4838 0.073 Uiso calc U . R 1 . .
C C4S 0.4381(3) 0.5641(3) 0.4167(3) 0.0570(15) Uani d . . . 1 . .
H H4S 0.4032 0.5845 0.4405 0.068 Uiso calc U . R 1 . .
C C5S 0.4213(3) 0.5154(3) 0.3565(3) 0.0498(14) Uani d . . . 1 . .
H H5S 0.3752 0.5014 0.339 0.06 Uiso calc U . R 1 . .
C C6S 0.4724(3) 0.4879(2) 0.3227(3) 0.0367(12) Uani d . . . 1 . .
C C7S 0.0724(2) 0.5311(2) 0.0932(3) 0.0372(12) Uani d . . . 1 . .
H H7S 0.074 0.5783 0.1074 0.045 Uiso calc U . R 1 . .
C C8S 0.0298(2) 0.4863(3) 0.1219(3) 0.0408(13) Uani d . . . 1 . .
C C9S 0.0255(3) 0.4182(3) 0.1017(3) 0.0477(14) Uani d . . . 1 . .
H H9S -0.0051 0.3885 0.1222 0.057 Uiso calc U . R 1 . .
C C10S 0.0678(3) 0.3943(2) 0.0499(3) 0.0457(14) Uani d . . . 1 . .
H H10S 0.0662 0.3473 0.0351 0.055 Uiso calc U . R 1 . .
C C11S 0.1113(2) 0.4370(2) 0.0203(3) 0.0405(12) Uani d . . . 1 . .
H H11S 0.1398 0.4204 -0.0151 0.049 Uiso calc U . R 1 . .
C C12S 0.1128(2) 0.5038(2) 0.0426(3) 0.0365(12) Uani d . . . 1 . .
F F2A 0.39473(12) 0.14854(11) 0.86687(15) 0.0360(6) Uani d . . . 1 . .
F F3A 0.28703(13) 0.09213(12) 0.91137(15) 0.0415(7) Uani d . . . 1 . .
F F4A 0.19274(13) 0.16973(13) 0.96674(15) 0.0486(7) Uani d . . . 1 . .
F F5A 0.21172(13) 0.30870(13) 0.98188(15) 0.0420(7) Uani d . . . 1 . .
F F6A 0.31791(12) 0.36734(11) 0.93356(14) 0.0305(6) Uani d . . . 1 . .
F F8A 0.44403(13) 0.28616(12) 0.67562(14) 0.0402(7) Uani d . . . 1 . .
F F9A 0.54829(15) 0.21838(13) 0.63707(17) 0.0515(8) Uani d . . . 1 . .
F F10A 0.63486(14) 0.14465(13) 0.75240(18) 0.0561(8) Uani d . . . 1 . .
F F11A 0.61604(13) 0.14490(13) 0.90981(17) 0.0458(7) Uani d . . . 1 . .
F F12A 0.51406(12) 0.21815(11) 0.95148(14) 0.0334(6) Uani d . . . 1 . .
F F14A 0.32280(12) 0.23622(11) 0.72767(14) 0.0339(6) Uani d . . . 1 . .
F F15A 0.21737(14) 0.28958(12) 0.62515(15) 0.0465(7) Uani d . . . 1 . .
F F16A 0.20373(13) 0.42897(12) 0.61068(15) 0.0465(7) Uani d . . . 1 . .
F F17A 0.29726(12) 0.51155(11) 0.70463(14) 0.0334(6) Uani d . . . 1 . .
F F18A 0.39456(11) 0.45922(11) 0.81901(13) 0.0284(6) Uani d . . . 1 . .
F F2B 1.22032(11) 0.70360(10) 0.77622(13) 0.0282(6) Uani d . . . 1 . .
F F3B 1.30242(11) 0.63468(11) 0.89592(13) 0.0274(6) Uani d . . . 1 . .
F F4B 1.27571(12) 0.50172(11) 0.92596(14) 0.0324(6) Uani d . . . 1 . .
F F5B 1.17301(12) 0.43475(11) 0.82519(14) 0.0340(6) Uani d . . . 1 . .
F F6B 1.09593(11) 0.49909(10) 0.69987(13) 0.0279(6) Uani d . . . 1 . .
F F8B 1.14500(12) 0.80110(11) 0.61987(14) 0.0325(6) Uani d . . . 1 . .
F F9B 1.23173(13) 0.82913(12) 0.52207(15) 0.0418(7) Uani d . . . 1 . .
F F10B 1.29297(13) 0.72624(12) 0.45043(15) 0.0431(7) Uani d . . . 1 . .
F F11B 1.26267(12) 0.59333(12) 0.47908(14) 0.0337(6) Uani d . . . 1 . .
F F12B 1.17368(11) 0.56400(10) 0.57538(13) 0.0267(6) Uani d . . . 1 . .
F F14B 1.10541(12) 0.69020(12) 0.84869(13) 0.0313(6) Uani d . . . 1 . .
F F15B 1.02487(13) 0.77883(12) 0.90001(14) 0.0409(7) Uani d . . . 1 . .
F F16B 0.93427(15) 0.85511(13) 0.79327(15) 0.0528(8) Uani d . . . 1 . .
F F17B 0.92910(14) 0.84000(13) 0.62930(15) 0.0499(8) Uani d . . . 1 . .
F F18B 1.01188(12) 0.75217(11) 0.57432(13) 0.0318(6) Uani d . . . 1 . .
F F2S 0.62049(16) 0.57112(19) 0.4332(2) 0.0832(11) Uani d . . . 1 . .
F F6S 0.45650(15) 0.44067(14) 0.26170(16) 0.0572(8) Uani d . . . 1 . .
F F8S -0.01007(15) 0.51152(17) 0.17352(17) 0.0665(9) Uani d . . . 1 . .
F F12S 0.15569(15) 0.54673(15) 0.01303(17) 0.0598(8) Uani d . . . 1 . .
N N1 1.04000(16) 0.61325(16) 0.61396(19) 0.0209(8) Uani d . . . 1 . .
N N2 0.88515(16) 0.53785(15) 0.66753(19) 0.0203(8) Uani d . . . 1 . .
N N3 0.62559(16) 0.44080(16) 0.8786(2) 0.0247(8) Uani d . . . 1 . .
N N4 0.46752(16) 0.35526(15) 0.9076(2) 0.0218(8) Uani d . . . 1 . .
O O1 0.61577(14) 0.55145(14) 0.91800(17) 0.0276(7) Uani d . . . 1 . .
O O2 0.87916(14) 0.64816(14) 0.71187(17) 0.0299(7) Uani d . . . 1 . .
O O3 0.89522(14) 0.42767(14) 0.62631(17) 0.0291(7) Uani d . . . 1 . .
O O4 0.63784(15) 0.32917(14) 0.84173(19) 0.0364(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
B1 C13A . 1.631(6) ?
B1 C7A . 1.632(6) ?
B1 N4 . 1.632(6) ?
B1 C1A . 1.655(6) ?
B2 N1 . 1.639(6) ?
B2 C1B . 1.641(6) ?
B2 C7B . 1.646(6) ?
B2 C13B . 1.658(6) ?
C1 O1 . 1.211(5) ?
C1 N3 . 1.415(5) ?
C1 C2 . 1.479(6) ?
C2 C3 . 1.375(5) ?
C2 C13 . 1.418(5) ?
C3 C4 . 1.404(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.370(5) ?
C4 H4 . 0.95 ?
C5 C14 . 1.408(5) ?
C5 C6 . 1.481(6) ?
C6 O2 . 1.209(4) ?
C6 N2 . 1.423(5) ?
C7 O3 . 1.213(5) ?
C7 N2 . 1.405(5) ?
C7 C8 . 1.488(5) ?
C8 C9 . 1.360(5) ?
C8 C14 . 1.425(5) ?
C9 C10 . 1.399(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.387(5) ?
C10 H10 . 0.95 ?
C11 C13 . 1.405(5) ?
C11 C12 . 1.483(6) ?
C12 O4 . 1.203(5) ?
C12 N3 . 1.425(5) ?
C13 C14 . 1.420(5) ?
C15 N4 . 1.357(5) ?
C15 C16 . 1.380(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(5) ?
C16 N3 . 1.438(5) ?
C17 C18 . 1.365(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(5) ?
C18 H18 . 0.95 ?
C19 N4 . 1.339(5) ?
C19 H19 . 0.95 ?
C20 N1 . 1.351(5) ?
C20 C21 . 1.373(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.376(5) ?
C21 N2 . 1.440(5) ?
C22 C23 . 1.387(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.375(5) ?
C23 H23 . 0.95 ?
C24 N1 . 1.339(5) ?
C24 H24 . 0.95 ?
C1A C2A . 1.388(5) ?
C1A C6A . 1.392(6) ?
C2A F2A . 1.351(5) ?
C2A C3A . 1.377(6) ?
C3A F3A . 1.352(5) ?
C3A C4A . 1.379(6) ?
C4A F4A . 1.346(5) ?
C4A C5A . 1.365(6) ?
C5A F5A . 1.349(5) ?
C5A C6A . 1.380(6) ?
C6A F6A . 1.364(4) ?
C7A C8A . 1.378(6) ?
C7A C12A . 1.396(6) ?
C8A F8A . 1.358(5) ?
C8A C9A . 1.391(6) ?
C9A F9A . 1.343(5) ?
C9A C10A . 1.359(6) ?
C10A F10A . 1.349(5) ?
C10A C11A . 1.369(6) ?
C11A F11A . 1.350(5) ?
C11A C12A . 1.382(6) ?
C12A F12A . 1.351(5) ?
C13A C14A . 1.383(6) ?
C13A C18A . 1.385(5) ?
C14A F14A . 1.358(4) ?
C14A C15A . 1.374(6) ?
C15A F15A . 1.350(5) ?
C15A C16A . 1.375(6) ?
C16A F16A . 1.339(5) ?
C16A C17A . 1.375(6) ?
C17A F17A . 1.348(4) ?
C17A C18A . 1.376(6) ?
C18A F18A . 1.367(4) ?
C1B C6B . 1.384(5) ?
C1B C2B . 1.400(5) ?
C2B F2B . 1.356(4) ?
C2B C3B . 1.375(5) ?
C3B F3B . 1.345(4) ?
C3B C4B . 1.375(5) ?
C4B F4B . 1.350(4) ?
C4B C5B . 1.368(6) ?
C5B F5B . 1.347(4) ?
C5B C6B . 1.380(5) ?
C6B F6B . 1.362(4) ?
C7B C8B . 1.389(5) ?
C7B C12B . 1.398(5) ?
C8B F8B . 1.356(4) ?
C8B C9B . 1.378(6) ?
C9B F9B . 1.346(4) ?
C9B C10B . 1.382(6) ?
C10B F10B . 1.343(5) ?
C10B C11B . 1.365(6) ?
C11B F11B . 1.345(4) ?
C11B C12B . 1.373(6) ?
C12B F12B . 1.360(4) ?
C13B C14B . 1.380(5) ?
C13B C18B . 1.388(5) ?
C14B F14B . 1.354(4) ?
C14B C15B . 1.395(6) ?
C15B F15B . 1.345(4) ?
C15B C16B . 1.365(6) ?
C16B F16B . 1.345(5) ?
C16B C17B . 1.375(6) ?
C17B F17B . 1.340(5) ?
C17B C18B . 1.383(6) ?
C18B F18B . 1.351(4) ?
C1S C6S . 1.362(6) ?
C1S C2S . 1.372(6) ?
C1S H1S . 0.95 ?
C2S F2S . 1.360(6) ?
C2S C3S . 1.362(7) ?
C3S C4S . 1.374(7) ?
C3S H3S . 0.95 ?
C4S C5S . 1.375(7) ?
C4S H4S . 0.95 ?
C5S C6S . 1.362(7) ?
C5S H5S . 0.95 ?
C6S F6S . 1.363(5) ?
C7S C8S . 1.366(6) ?
C7S C12S . 1.377(6) ?
C7S H7S . 0.95 ?
C8S F8S . 1.367(5) ?
C8S C9S . 1.369(7) ?
C9S C10S . 1.395(7) ?
C9S H9S . 0.95 ?
C10S C11S . 1.360(7) ?
C10S H10S . 0.95 ?
C11S C12S . 1.356(6) ?
C11S H11S . 0.95 ?
C12S F12S . 1.354(5) ?

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
C13A B1 C7A . . 115.1(4) ?
C13A B1 N4 . . 110.6(3) ?
C7A B1 N4 . . 101.0(3) ?
C13A B1 C1A . . 103.1(3) ?
C7A B1 C1A . . 114.9(3) ?
N4 B1 C1A . . 112.5(3) ?
N1 B2 C1B . . 111.0(3) ?
N1 B2 C7B . . 108.6(3) ?
C1B B2 C7B . . 107.0(3) ?
N1 B2 C13B . . 100.8(3) ?
C1B B2 C13B . . 113.1(3) ?
C7B B2 C13B . . 116.3(3) ?
O1 C1 N3 . . 120.1(4) ?
O1 C1 C2 . . 123.5(4) ?
N3 C1 C2 . . 116.3(4) ?
C3 C2 C13 . . 120.9(4) ?
C3 C2 C1 . . 119.0(4) ?
C13 C2 C1 . . 120.0(4) ?
C2 C3 C4 . . 120.0(4) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.5(4) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C14 . . 120.7(4) ?
C4 C5 C6 . . 119.2(4) ?
C14 C5 C6 . . 120.0(4) ?
O2 C6 N2 . . 120.5(4) ?
O2 C6 C5 . . 123.8(4) ?
N2 C6 C5 . . 115.6(3) ?
O3 C7 N2 . . 120.9(4) ?
O3 C7 C8 . . 122.9(4) ?
N2 C7 C8 . . 116.2(4) ?
C9 C8 C14 . . 120.5(4) ?
C9 C8 C7 . . 120.3(4) ?
C14 C8 C7 . . 119.2(3) ?
C8 C9 C10 . . 121.5(4) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C11 C10 C9 . . 119.6(4) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C10 C11 C13 . . 120.4(4) ?
C10 C11 C12 . . 119.0(4) ?
C13 C11 C12 . . 120.6(4) ?
O4 C12 N3 . . 121.0(4) ?
O4 C12 C11 . . 123.4(4) ?
N3 C12 C11 . . 115.6(3) ?
C11 C13 C2 . . 121.7(4) ?
C11 C13 C14 . . 119.8(4) ?
C2 C13 C14 . . 118.5(4) ?
C5 C14 C13 . . 119.4(4) ?
C5 C14 C8 . . 122.4(4) ?
C13 C14 C8 . . 118.2(3) ?
N4 C15 C16 . . 121.8(4) ?
N4 C15 H15 . . 119.1 ?
C16 C15 H15 . . 119.1 ?
C15 C16 C17 . . 119.4(4) ?
C15 C16 N3 . . 117.9(4) ?
C17 C16 N3 . . 122.7(4) ?
C18 C17 C16 . . 117.9(4) ?
C18 C17 H17 . . 121.0 ?
C16 C17 H17 . . 121.0 ?
C17 C18 C19 . . 120.7(4) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
N4 C19 C18 . . 121.5(4) ?
N4 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
N1 C20 C21 . . 121.6(4) ?
N1 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C20 C21 C22 . . 120.4(4) ?
C20 C21 N2 . . 118.7(3) ?
C22 C21 N2 . . 120.9(4) ?
C21 C22 C23 . . 117.5(4) ?
C21 C22 H22 . . 121.2 ?
C23 C22 H22 . . 121.2 ?
C24 C23 C22 . . 120.0(4) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
N1 C24 C23 . . 121.9(4) ?
N1 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
C2A C1A C6A . . 112.4(4) ?
C2A C1A B1 . . 125.1(4) ?
C6A C1A B1 . . 120.2(3) ?
F2A C2A C3A . . 114.5(4) ?
F2A C2A C1A . . 120.8(4) ?
C3A C2A C1A . . 124.6(4) ?
F3A C3A C2A . . 121.1(4) ?
F3A C3A C4A . . 119.1(4) ?
C2A C3A C4A . . 119.7(4) ?
F4A C4A C5A . . 121.2(4) ?
F4A C4A C3A . . 119.8(4) ?
C5A C4A C3A . . 119.0(4) ?
F5A C5A C4A . . 120.4(4) ?
F5A C5A C6A . . 120.6(4) ?
C4A C5A C6A . . 119.0(4) ?
F6A C6A C5A . . 115.7(4) ?
F6A C6A C1A . . 118.8(4) ?
C5A C6A C1A . . 125.3(4) ?
C8A C7A C12A . . 113.2(4) ?
C8A C7A B1 . . 127.1(4) ?
C12A C7A B1 . . 118.9(4) ?
F8A C8A C7A . . 120.6(4) ?
F8A C8A C9A . . 115.3(4) ?
C7A C8A C9A . . 124.1(4) ?
F9A C9A C10A . . 120.6(4) ?
F9A C9A C8A . . 119.9(4) ?
C10A C9A C8A . . 119.5(4) ?
F10A C10A C9A . . 120.8(4) ?
F10A C10A C11A . . 119.3(4) ?
C9A C10A C11A . . 119.9(4) ?
F11A C11A C10A . . 120.5(4) ?
F11A C11A C12A . . 120.7(4) ?
C10A C11A C12A . . 118.8(4) ?
F12A C12A C11A . . 116.8(4) ?
F12A C12A C7A . . 118.8(4) ?
C11A C12A C7A . . 124.5(4) ?
C14A C13A C18A . . 113.2(4) ?
C14A C13A B1 . . 116.8(4) ?
C18A C13A B1 . . 129.5(4) ?
F14A C14A C15A . . 116.0(4) ?
F14A C14A C13A . . 119.0(4) ?
C15A C14A C13A . . 124.9(4) ?
F15A C15A C14A . . 120.5(4) ?
F15A C15A C16A . . 120.6(4) ?
C14A C15A C16A . . 118.9(4) ?
F16A C16A C17A . . 120.6(4) ?
F16A C16A C15A . . 120.5(4) ?
C17A C16A C15A . . 118.9(4) ?
F17A C17A C16A . . 119.6(4) ?
F17A C17A C18A . . 120.7(4) ?
C16A C17A C18A . . 119.6(4) ?
F18A C18A C17A . . 115.3(3) ?
F18A C18A C13A . . 120.6(4) ?
C17A C18A C13A . . 124.1(4) ?
C6B C1B C2B . . 113.6(4) ?
C6B C1B B2 . . 129.3(4) ?
C2B C1B B2 . . 117.1(3) ?
F2B C2B C3B . . 117.0(4) ?
F2B C2B C1B . . 118.8(3) ?
C3B C2B C1B . . 124.1(4) ?
F3B C3B C2B . . 121.1(4) ?
F3B C3B C4B . . 120.0(4) ?
C2B C3B C4B . . 118.9(4) ?
F4B C4B C5B . . 120.4(3) ?
F4B C4B C3B . . 119.7(4) ?
C5B C4B C3B . . 119.9(4) ?
F5B C5B C4B . . 119.9(4) ?
F5B C5B C6B . . 120.8(4) ?
C4B C5B C6B . . 119.3(4) ?
F6B C6B C5B . . 115.6(3) ?
F6B C6B C1B . . 120.5(4) ?
C5B C6B C1B . . 124.0(4) ?
C8B C7B C12B . . 113.2(4) ?
C8B C7B B2 . . 127.9(4) ?
C12B C7B B2 . . 118.8(3) ?
F8B C8B C9B . . 115.8(3) ?
F8B C8B C7B . . 120.4(4) ?
C9B C8B C7B . . 123.8(4) ?
F9B C9B C8B . . 120.1(4) ?
F9B C9B C10B . . 120.2(4) ?
C8B C9B C10B . . 119.7(4) ?
F10B C10B C11B . . 120.3(4) ?
F10B C10B C9B . . 120.3(4) ?
C11B C10B C9B . . 119.3(4) ?
F11B C11B C10B . . 120.5(4) ?
F11B C11B C12B . . 120.4(4) ?
C10B C11B C12B . . 119.1(4) ?
F12B C12B C11B . . 116.7(3) ?
F12B C12B C7B . . 118.4(3) ?
C11B C12B C7B . . 124.9(4) ?
C14B C13B C18B . . 113.5(4) ?
C14B C13B B2 . . 127.0(4) ?
C18B C13B B2 . . 118.9(4) ?
F14B C14B C13B . . 122.4(4) ?
F14B C14B C15B . . 113.9(3) ?
C13B C14B C15B . . 123.7(4) ?
F15B C15B C16B . . 120.4(4) ?
F15B C15B C14B . . 119.7(4) ?
C16B C15B C14B . . 119.9(4) ?
F16B C16B C15B . . 120.3(4) ?
F16B C16B C17B . . 120.5(4) ?
C15B C16B C17B . . 119.2(4) ?
F17B C17B C16B . . 120.0(4) ?
F17B C17B C18B . . 121.1(4) ?
C16B C17B C18B . . 118.9(4) ?
F18B C18B C17B . . 115.5(4) ?
F18B C18B C13B . . 119.7(4) ?
C17B C18B C13B . . 124.8(4) ?
C6S C1S C2S . . 116.1(5) ?
C6S C1S H1S . . 121.9 ?
C2S C1S H1S . . 121.9 ?
F2S C2S C3S . . 118.9(5) ?
F2S C2S C1S . . 117.8(5) ?
C3S C2S C1S . . 123.3(5) ?
C2S C3S C4S . . 118.3(5) ?
C2S C3S H3S . . 120.8 ?
C4S C3S H3S . . 120.8 ?
C3S C4S C5S . . 120.4(5) ?
C3S C4S H4S . . 119.8 ?
C5S C4S H4S . . 119.8 ?
C6S C5S C4S . . 118.4(5) ?
C6S C5S H5S . . 120.8 ?
C4S C5S H5S . . 120.8 ?
C1S C6S C5S . . 123.4(5) ?
C1S C6S F6S . . 117.4(4) ?
C5S C6S F6S . . 119.3(5) ?
C8S C7S C12S . . 116.0(4) ?
C8S C7S H7S . . 122.0 ?
C12S C7S H7S . . 122.0 ?
C7S C8S F8S . . 117.4(5) ?
C7S C8S C9S . . 123.5(5) ?
F8S C8S C9S . . 119.1(5) ?
C8S C9S C10S . . 117.4(5) ?
C8S C9S H9S . . 121.3 ?
C10S C9S H9S . . 121.3 ?
C11S C10S C9S . . 121.2(5) ?
C11S C10S H10S . . 119.4 ?
C9S C10S H10S . . 119.4 ?
C12S C11S C10S . . 118.3(5) ?
C12S C11S H11S . . 120.9 ?
C10S C11S H11S . . 120.9 ?
F12S C12S C11S . . 118.6(4) ?
F12S C12S C7S . . 117.7(4) ?
C11S C12S C7S . . 123.7(5) ?
C24 N1 C20 . . 118.6(4) ?
C24 N1 B2 . . 124.5(3) ?
C20 N1 B2 . . 116.5(3) ?
C7 N2 C6 . . 126.5(3) ?
C7 N2 C21 . . 117.6(3) ?
C6 N2 C21 . . 115.9(3) ?
C1 N3 C12 . . 125.6(3) ?
C1 N3 C16 . . 118.1(3) ?
C12 N3 C16 . . 116.4(3) ?
C19 N4 C15 . . 118.4(4) ?
C19 N4 B1 . . 125.7(3) ?
C15 N4 B1 . . 115.5(3) ?

####################################################################### 
# 
# 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_I_CCDC2
_audit_block_doi                 10.5517/cc14c25r
_database_code_depnum_ccdc_archive 'CCDC 1053323'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C8 H10)'
_chemical_formula_sum            'C76 H32 B2 F30 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1656.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.374(2)
_cell_length_b                   20.799(4)
_cell_length_c                   14.400(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.032(3)
_cell_angle_gamma                90
_cell_volume                     3364.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656

_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            46011
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_full        28.55
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             8539
_reflns_number_gt                5872
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1123
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         8539
_refine_ls_number_parameters     535
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0271P)²+3.2248P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
F F 0.0171 0.0103 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7277(2) 0.32627(11) 0.04966(16) 0.0206(5) Uani d . 1.0 . .
C C1 0.5303(2) 0.60055(10) 0.40898(17) 0.0298(5) Uani d . 1.0 . .
H H1 0.5428 0.6314 0.3629 0.036 Uiso calc R 1.0 . .
C C2 0.52176(19) 0.53637(10) 0.38547(16) 0.0249(5) Uani d . 1.0 . .
C C3 0.52936(19) 0.51622(10) 0.28825(16) 0.0266(5) Uani d . 1.0 . .
C C4 0.50418(19) 0.40138(10) 0.33590(17) 0.0270(5) Uani d . 1.0 . .
C C5 0.49603(18) 0.42377(10) 0.43185(16) 0.0251(5) Uani d . 1.0 . .
C C6 0.4794(2) 0.37932(10) 0.50015(17) 0.0303(5) Uani d . 1.0 . .
H H6 0.4745 0.3348 0.485 0.036 Uiso calc R 1.0 . .
C C7 0.50417(18) 0.48991(10) 0.45359(15) 0.0231(4) Uani d . 1.0 . .
C C8 0.52574(19) 0.38715(10) -0.00350(16) 0.0264(5) Uani d . 1.0 . .
H H8 0.5274 0.3718 -0.0654 0.032 Uiso calc R 1.0 . .
C C9 0.43317(19) 0.42607(11) 0.01298(18) 0.0325(5) Uani d . 1.0 . .
H H9 0.372 0.4375 -0.0371 0.039 Uiso calc R 1.0 . .
C C10 0.43013(19) 0.44828(11) 0.10286(18) 0.0306(5) Uani d . 1.0 . .
H H10 0.3681 0.476 0.1154 0.037 Uiso calc R 1.0 . .
C C11 0.51920(18) 0.42939(10) 0.17442(16) 0.0238(4) Uani d . 1.0 . .
C C12 0.60876(18) 0.39045(9) 0.15415(15) 0.0212(4) Uani d . 1.0 . .
H H12 0.6691 0.3772 0.2037 0.025 Uiso calc R 1.0 . .
C C13 0.7129(2) 0.30599(10) -0.06131(14) 0.0248(5) Uani d . 1.0 . .
C C14 0.7070(2) 0.24449(10) -0.09944(15) 0.0307(5) Uani d . 1.0 . .
C C15 0.7050(2) 0.23174(11) -0.19380(16) 0.0371(6) Uani d . 1.0 . .
C C16 0.7095(3) 0.28150(12) -0.25559(16) 0.0387(6) Uani d . 1.0 . .
C C17 0.7166(2) 0.34354(11) -0.22290(15) 0.0319(5) Uani d . 1.0 . .
C C18 0.7182(2) 0.35402(10) -0.12831(15) 0.0269(5) Uani d . 1.0 . .
C C19 0.85007(18) 0.36910(9) 0.06986(14) 0.0199(4) Uani d D 1.0 . .
C C20 0.9550(2) 0.34020(10) 0.05310(14) 0.0254(5) Uani d D 1.0 . .
C C21 1.0625(2) 0.37050(11) 0.05985(19) 0.0385(6) Uani d D 1.0 . .
C C22 1.0698(2) 0.43371(12) 0.0869(2) 0.0503(8) Uani d D 1.0 . .
C C23 0.9704(2) 0.46534(10) 0.10467(19) 0.0353(6) Uani d D 1.0 . .
C C24 0.86391(18) 0.43344(9) 0.09440(14) 0.0209(4) Uani d D 1.0 . .
C C25 0.72314(19) 0.26705(9) 0.12464(14) 0.0218(4) Uani d . 1.0 . .
C C26 0.6181(2) 0.23246(10) 0.12253(15) 0.0285(5) Uani d . 1.0 . .
C C27 0.5995(2) 0.18589(11) 0.18661(17) 0.0343(6) Uani d . 1.0 . .
C C28 0.6904(2) 0.17075(10) 0.25850(15) 0.0336(6) Uani d . 1.0 . .
C C29 0.7962(2) 0.20270(10) 0.26404(15) 0.0284(5) Uani d . 1.0 . .
C C30 0.81035(19) 0.24975(10) 0.19889(14) 0.0231(4) Uani d . 1.0 . .
C C1S 0.8118(2) 0.43385(11) 0.51678(16) 0.0323(5) Uani d . 1.0 . .
H H1S 0.7968 0.409 0.569 0.039 Uiso calc R 1.0 . .
C C2S 0.8177(2) 0.40303(12) 0.43227(16) 0.0329(5) Uani d . 1.0 . .
C C3S 0.8386(2) 0.44037(14) 0.35673(17) 0.0429(7) Uani d . 1.0 . .
H H3S 0.8435 0.4204 0.2981 0.051 Uiso calc R 1.0 . .
C C4S 0.8524(3) 0.50610(15) 0.3655(2) 0.0519(8) Uani d . 1.0 . .
H H4S 0.8659 0.5311 0.313 0.062 Uiso calc R 1.0 . .
C C5S 0.8466(2) 0.53559(13) 0.4502(2) 0.0459(7) Uani d . 1.0 . .
H H5S 0.8561 0.5809 0.4556 0.055 Uiso calc R 1.0 . .
C C6S 0.8269(2) 0.49986(12) 0.52769(18) 0.0345(5) Uani d . 1.0 . .
C C7S 0.8246(3) 0.53126(13) 0.6214(2) 0.0468(7) Uani d . 1.0 . .
H H7S1 0.76 0.5629 0.6155 0.07 Uiso calc R 1.0 . .
H H7S2 0.9008 0.5528 0.6421 0.07 Uiso calc R 1.0 . .
H H7S3 0.8114 0.4985 0.6676 0.07 Uiso calc R 1.0 . .
C C8S 0.8041(3) 0.33130(13) 0.42336(19) 0.0457(7) Uani d . 1.0 . .
H H8S1 0.7942 0.313 0.4844 0.069 Uiso calc R 1.0 . .
H H8S2 0.8752 0.3129 0.403 0.069 Uiso calc R 1.0 . .
H H8S3 0.734 0.3212 0.3769 0.069 Uiso calc R 1.0 . .
F F14 0.70566(14) 0.19254(6) -0.04353(9) 0.0394(4) Uani d . 1.0 . .
F F15 0.69851(17) 0.17110(7) -0.22577(10) 0.0537(5) Uani d . 1.0 . .
F F16 0.70651(18) 0.27037(8) -0.34805(10) 0.0592(5) Uani d . 1.0 . .
F F17 0.72172(14) 0.39307(7) -0.28165(9) 0.0415(4) Uani d . 1.0 . .
F F18 0.72459(12) 0.41631(6) -0.10055(8) 0.0294(3) Uani d . 1.0 . .
F F20 0.95231(12) 0.27732(6) 0.02767(9) 0.0350(3) Uani d D 1.0 . .
F F21 1.15933(13) 0.33990(8) 0.03983(14) 0.0593(5) Uani d D 1.0 . .
F F22 1.1779(9) 0.4671(3) 0.117(3) 0.065(5) Uani d PD 0.56(5) . .
F F23 0.97751(13) 0.52756(6) 0.12974(14) 0.0546(5) Uani d D 1.0 . .
F F24 0.76959(10) 0.47036(5) 0.10760(9) 0.0248(3) Uani d D 1.0 . .
F F26 0.52599(12) 0.24508(7) 0.05320(9) 0.0390(3) Uani d . 1.0 . .
F F27 0.49447(14) 0.15538(8) 0.17991(11) 0.0519(4) Uani d . 1.0 . .
F F28 0.67494(16) 0.12590(7) 0.32199(10) 0.0501(4) Uani d . 1.0 . .
F F29 0.88514(13) 0.18976(6) 0.33449(9) 0.0389(4) Uani d . 1.0 . .
F F30 0.91745(11) 0.27981(6) 0.21406(9) 0.0302(3) Uani d . 1.0 . .
F F22A 1.1699(6) 0.4621(5) 0.0700(14) 0.039(3) Uani d PD 0.44(5) . .
N N1 0.61399(15) 0.37035(8) 0.06598(12) 0.0212(4) Uani d . 1.0 . .
N N2 0.51786(15) 0.44982(8) 0.26923(13) 0.0246(4) Uani d . 1.0 . .
O O1 0.49905(16) 0.34540(7) 0.31233(12) 0.0369(4) Uani d . 1.0 . .
O O2 0.54288(15) 0.55348(7) 0.22577(11) 0.0343(4) Uani d . 1.0 . .


_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
B1 N1 . 1.632(3) ?
B1 C13 . 1.636(3) ?
B1 C19 . 1.640(3) ?
B1 C25 . 1.644(3) ?
C1 C2 . 1.377(3) ?
C1 C6 3_666 1.395(3) ?
C1 H1 . 0.95 ?
C2 C7 . 1.413(3) ?
C2 C3 . 1.477(3) ?
C3 O2 . 1.215(3) ?
C3 N2 . 1.410(3) ?
C4 O1 . 1.212(3) ?
C4 N2 . 1.417(3) ?
C4 C5 . 1.475(3) ?
C5 C6 . 1.384(3) ?
C5 C7 . 1.410(3) ?
C6 C1 3_666 1.395(3) ?
C6 H6 . 0.95 ?
C7 C7 3_666 1.418(4) ?
C8 N1 . 1.347(3) ?
C8 C9 . 1.378(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.380(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.368(3) ?
C11 N2 . 1.432(3) ?
C12 N1 . 1.347(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(3) ?
C13 C18 . 1.397(3) ?
C14 F14 . 1.349(2) ?
C14 C15 . 1.381(3) ?
C15 F15 . 1.341(3) ?
C15 C16 . 1.371(3) ?
C16 F16 . 1.346(3) ?
C16 C17 . 1.372(3) ?
C17 F17 . 1.340(2) ?
C17 C18 . 1.377(3) ?
C18 F18 . 1.354(2) ?
C19 C24 . 1.387(3) ?
C19 C20 . 1.390(3) ?
C20 F20 . 1.357(2) ?
C20 C21 . 1.365(3) ?
C21 F21 . 1.342(3) ?
C21 C22 . 1.370(4) ?
C22 F22A . 1.339(8) ?
C22 C23 . 1.366(3) ?
C22 F22 . 1.420(15) ?
C23 F23 . 1.342(3) ?
C23 C24 . 1.369(3) ?
C24 F24 . 1.357(2) ?
C25 C30 . 1.387(3) ?
C25 C26 . 1.390(3) ?
C26 F26 . 1.355(2) ?
C26 C27 . 1.377(3) ?
C27 F27 . 1.342(3) ?
C27 C28 . 1.380(3) ?
C28 F28 . 1.337(2) ?
C28 C29 . 1.366(3) ?
C29 F29 . 1.343(2) ?
C29 C30 . 1.382(3) ?
C30 F30 . 1.356(2) ?
C1S C2S . 1.386(3) ?
C1S C6S . 1.390(3) ?
C1S H1S . 0.95 ?
C2S C3S . 1.387(3) ?
C2S C8S . 1.503(3) ?
C3S C4S . 1.380(4) ?
C3S H3S . 0.95 ?
C4S C5S . 1.375(4) ?
C4S H4S . 0.95 ?
C5S C6S . 1.388(4) ?
C5S H5S . 0.95 ?
C6S C7S . 1.503(4) ?
C7S H7S1 . 0.98 ?
C7S H7S2 . 0.98 ?
C7S H7S3 . 0.98 ?
C8S H8S1 . 0.98 ?
C8S H8S2 . 0.98 ?
C8S H8S3 . 0.98 ?
F22 F22A . 0.678(16) ?

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 B1 C13 . . 108.86(16) ?
N1 B1 C19 . . 109.81(16) ?
C13 B1 C19 . . 105.54(17) ?
N1 B1 C25 . . 102.65(16) ?
C13 B1 C25 . . 116.06(17) ?
C19 B1 C25 . . 113.82(16) ?
C2 C1 C6 . 3_666 120.6(2) ?
C2 C1 H1 . . 119.7 ?
C6 C1 H1 3_666 . 119.7 ?
C1 C2 C7 . . 120.3(2) ?
C1 C2 C3 . . 119.73(19) ?
C7 C2 C3 . . 119.97(19) ?
O2 C3 N2 . . 120.0(2) ?
O2 C3 C2 . . 123.6(2) ?
N2 C3 C2 . . 116.40(18) ?
O1 C4 N2 . . 119.9(2) ?
O1 C4 C5 . . 124.0(2) ?
N2 C4 C5 . . 116.09(18) ?
C6 C5 C7 . . 120.3(2) ?
C6 C5 C4 . . 119.37(19) ?
C7 C5 C4 . . 120.29(19) ?
C5 C6 C1 . 3_666 120.4(2) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 3_666 . 119.8 ?
C5 C7 C2 . . 121.6(2) ?
C5 C7 C7 . 3_666 119.1(2) ?
C2 C7 C7 . 3_666 119.3(2) ?
N1 C8 C9 . . 121.7(2) ?
N1 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C8 C9 C10 . . 119.4(2) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C9 C10 C11 . . 118.7(2) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C12 C11 C10 . . 119.5(2) ?
C12 C11 N2 . . 119.91(19) ?
C10 C11 N2 . . 120.63(19) ?
N1 C12 C11 . . 121.96(19) ?
N1 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C14 C13 C18 . . 112.96(19) ?
C14 C13 B1 . . 127.93(18) ?
C18 C13 B1 . . 118.77(18) ?
F14 C14 C15 . . 115.69(19) ?
F14 C14 C13 . . 120.38(19) ?
C15 C14 C13 . . 123.9(2) ?
F15 C15 C16 . . 119.5(2) ?
F15 C15 C14 . . 120.7(2) ?
C16 C15 C14 . . 119.8(2) ?
F16 C16 C15 . . 120.9(2) ?
F16 C16 C17 . . 119.5(2) ?
C15 C16 C17 . . 119.6(2) ?
F17 C17 C16 . . 120.8(2) ?
F17 C17 C18 . . 120.5(2) ?
C16 C17 C18 . . 118.7(2) ?
F18 C18 C17 . . 115.79(19) ?
F18 C18 C13 . . 119.11(19) ?
C17 C18 C13 . . 125.1(2) ?
C24 C19 C20 . . 113.28(19) ?
C24 C19 B1 . . 128.96(18) ?
C20 C19 B1 . . 117.51(18) ?
F20 C20 C21 . . 116.46(19) ?
F20 C20 C19 . . 118.69(19) ?
C21 C20 C19 . . 124.8(2) ?
F21 C21 C20 . . 121.5(2) ?
F21 C21 C22 . . 120.0(2) ?
C20 C21 C22 . . 118.5(2) ?
F22A C22 C23 . . 125.0(6) ?
F22A C22 C21 . . 112.8(8) ?
C23 C22 C21 . . 120.0(2) ?
F22A C22 F22 . . 28.3(5) ?
C23 C22 F22 . . 114.1(6) ?
C21 C22 F22 . . 124.6(4) ?
F23 C23 C22 . . 119.9(2) ?
F23 C23 C24 . . 120.7(2) ?
C22 C23 C24 . . 119.4(2) ?
F24 C24 C23 . . 114.61(18) ?
F24 C24 C19 . . 121.42(18) ?
C23 C24 C19 . . 123.9(2) ?
C30 C25 C26 . . 112.98(19) ?
C30 C25 B1 . . 127.47(19) ?
C26 C25 B1 . . 119.25(18) ?
F26 C26 C27 . . 116.6(2) ?
F26 C26 C25 . . 118.58(19) ?
C27 C26 C25 . . 124.9(2) ?
F27 C27 C26 . . 120.9(2) ?
F27 C27 C28 . . 120.0(2) ?
C26 C27 C28 . . 119.2(2) ?
F28 C28 C29 . . 120.6(2) ?
F28 C28 C27 . . 120.6(2) ?
C29 C28 C27 . . 118.8(2) ?
F29 C29 C28 . . 119.9(2) ?
F29 C29 C30 . . 120.0(2) ?
C28 C29 C30 . . 120.0(2) ?
F30 C30 C29 . . 114.48(18) ?
F30 C30 C25 . . 121.34(18) ?
C29 C30 C25 . . 124.2(2) ?
C2S C1S C6S . . 122.3(2) ?
C2S C1S H1S . . 118.9 ?
C6S C1S H1S . . 118.9 ?
C1S C2S C3S . . 117.9(2) ?
C1S C2S C8S . . 121.0(2) ?
C3S C2S C8S . . 121.1(2) ?
C4S C3S C2S . . 120.9(3) ?
C4S C3S H3S . . 119.5 ?
C2S C3S H3S . . 119.5 ?
C5S C4S C3S . . 120.2(3) ?
C5S C4S H4S . . 119.9 ?
C3S C4S H4S . . 119.9 ?
C4S C5S C6S . . 120.7(3) ?
C4S C5S H5S . . 119.7 ?
C6S C5S H5S . . 119.7 ?
C5S C6S C1S . . 118.1(2) ?
C5S C6S C7S . . 121.1(2) ?
C1S C6S C7S . . 120.8(2) ?
C6S C7S H7S1 . . 109.5 ?
C6S C7S H7S2 . . 109.5 ?
H7S1 C7S H7S2 . . 109.5 ?
C6S C7S H7S3 . . 109.5 ?
H7S1 C7S H7S3 . . 109.5 ?
H7S2 C7S H7S3 . . 109.5 ?
C2S C8S H8S1 . . 109.5 ?
C2S C8S H8S2 . . 109.5 ?
H8S1 C8S H8S2 . . 109.5 ?
C2S C8S H8S3 . . 109.5 ?
H8S1 C8S H8S3 . . 109.5 ?
H8S2 C8S H8S3 . . 109.5 ?
F22A F22 C22 . . 69.2(18) ?
F22 F22A C22 . . 82.6(15) ?
C12 N1 C8 . . 118.78(18) ?
C12 N1 B1 . . 117.61(16) ?
C8 N1 B1 . . 123.61(18) ?
C3 N2 C4 . . 125.55(19) ?
C3 N2 C11 . . 117.48(17) ?
C4 N2 C11 . . 116.97(17) ?

####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1474118'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C6 H4 F2)'
_chemical_formula_sum            'C72 H20 B2 F34 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1672.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   19.7642(14)
_cell_length_b                   19.9220(14)
_cell_length_c                   16.6275(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.3960(10)
_cell_angle_gamma                90
_cell_volume                     6394.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.3008
_cell_measurement_theta_max      25.9879
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            71846
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_full        26.09
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_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.
;

_reflns_number_total             12640
_reflns_number_gt                8105
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.1023
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         12640
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+3.2994P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 1.10341(14) 0.34025(14) 0.16324(17) 0.0171(6) Uani d . . . 1 . .
B B2 0.41265(15) 0.69202(14) 0.35670(18) 0.0189(6) Uani d . . . 1 . .
C C1 0.85146(13) 0.40652(12) 0.20158(15) 0.0190(5) Uani d . . . 1 . .
C C2 0.79831(12) 0.42920(12) 0.24563(15) 0.0178(5) Uani d . . . 1 . .
C C3 0.76575(13) 0.38197(12) 0.28474(15) 0.0211(6) Uani d . . . 1 . .
H H3 0.7797 0.3363 0.286 0.025 Uiso calc U . R 1 . .
C C4 0.71218(13) 0.40150(12) 0.32258(15) 0.0212(6) Uani d . . . 1 . .
H H4 0.6886 0.3686 0.3476 0.025 Uiso calc U . R 1 . .
C C5 0.69342(12) 0.46790(12) 0.32391(15) 0.0187(5) Uani d . . . 1 . .
C C6 0.63515(13) 0.48675(12) 0.36185(15) 0.0199(6) Uani d . . . 1 . .
C C7 0.65582(13) 0.60790(13) 0.33158(16) 0.0230(6) Uani d . . . 1 . .
C C8 0.71084(12) 0.58586(12) 0.28913(15) 0.0193(6) Uani d . . . 1 . .
C C9 0.74420(13) 0.63310(13) 0.25117(16) 0.0234(6) Uani d . . . 1 . .
H H9 0.732 0.6791 0.2526 0.028 Uiso calc U . R 1 . .
C C10 0.79616(13) 0.61346(12) 0.21046(15) 0.0208(6) Uani d . . . 1 . .
H H10 0.8193 0.6463 0.1848 0.025 Uiso calc U . R 1 . .
C C11 0.81390(12) 0.54677(12) 0.20751(14) 0.0171(5) Uani d . . . 1 . .
C C12 0.86774(12) 0.52658(12) 0.16262(15) 0.0181(5) Uani d . . . 1 . .
C C13 0.78069(12) 0.49740(12) 0.24667(14) 0.0163(5) Uani d . . . 1 . .
C C14 0.72831(12) 0.51743(12) 0.28753(14) 0.0171(5) Uani d . . . 1 . .
C C15 0.98933(12) 0.40312(12) 0.15212(15) 0.0165(5) Uani d . . . 1 . .
H H15 0.997 0.3955 0.2098 0.02 Uiso calc U . R 1 . .
C C16 0.93032(12) 0.43524(12) 0.11318(15) 0.0162(5) Uani d . . . 1 . .
C C17 0.91727(13) 0.44521(12) 0.02908(15) 0.0187(5) Uani d . . . 1 . .
H H17 0.8761 0.4669 0.0012 0.022 Uiso calc U . R 1 . .
C C18 0.96555(12) 0.42283(12) -0.01328(15) 0.0186(5) Uani d . . . 1 . .
H H18 0.958 0.4288 -0.0712 0.022 Uiso calc U . R 1 . .
C C19 1.02491(12) 0.39171(12) 0.02866(14) 0.0172(5) Uani d . . . 1 . .
H H19 1.0582 0.3768 -0.001 0.021 Uiso calc U . R 1 . .
C C20 0.51560(12) 0.61456(12) 0.37011(15) 0.0191(6) Uani d . . . 1 . .
H H20 0.5111 0.6235 0.3131 0.023 Uiso calc U . R 1 . .
C C21 0.56971(12) 0.57604(12) 0.40995(15) 0.0181(5) Uani d . . . 1 . .
C C22 0.57464(12) 0.55933(12) 0.49217(15) 0.0190(5) Uani d . . . 1 . .
H H22 0.6113 0.5318 0.5207 0.023 Uiso calc U . R 1 . .
C C23 0.52515(12) 0.58375(12) 0.53092(15) 0.0194(6) Uani d . . . 1 . .
H H23 0.5265 0.5722 0.5867 0.023 Uiso calc U . R 1 . .
C C24 0.47341(12) 0.62504(12) 0.48895(15) 0.0182(5) Uani d . . . 1 . .
H H24 0.4405 0.6431 0.5172 0.022 Uiso calc U . R 1 . .
C C1A 1.14950(12) 0.38789(12) 0.23543(14) 0.0164(5) Uani d . . . 1 . .
C C2A 1.13762(12) 0.45349(12) 0.25646(15) 0.0187(6) Uani d . . . 1 . .
C C3A 1.17706(13) 0.48691(12) 0.32290(16) 0.0210(6) Uani d . . . 1 . .
C C4A 1.23377(13) 0.45583(12) 0.37021(15) 0.0207(6) Uani d . . . 1 . .
C C5A 1.25068(12) 0.39229(12) 0.34991(15) 0.0187(5) Uani d . . . 1 . .
C C6A 1.20875(13) 0.36028(12) 0.28424(15) 0.0183(5) Uani d . . . 1 . .
C C7A 1.15345(12) 0.31866(12) 0.10082(14) 0.0170(5) Uani d . . . 1 . .
C C8A 1.18653(13) 0.36841(12) 0.06475(15) 0.0184(5) Uani d . . . 1 . .
C C9A 1.23187(13) 0.35661(13) 0.01418(15) 0.0214(6) Uani d . . . 1 . .
C C10A 1.24733(14) 0.29159(14) -0.00281(16) 0.0263(6) Uani d . . . 1 . .
C C11A 1.21708(14) 0.24005(13) 0.03161(16) 0.0260(6) Uani d . . . 1 . .
C C12A 1.17161(13) 0.25423(12) 0.08184(15) 0.0210(6) Uani d . . . 1 . .
C C13A 1.06463(12) 0.27824(12) 0.20090(14) 0.0175(5) Uani d . . . 1 . .
C C14A 1.01604(13) 0.23935(12) 0.14731(15) 0.0202(6) Uani d . . . 1 . .
C C15A 0.97397(14) 0.19240(13) 0.17161(16) 0.0263(6) Uani d . . . 1 . .
C C16A 0.97892(15) 0.18063(13) 0.25437(17) 0.0279(7) Uani d . . . 1 . .
C C17A 1.02587(14) 0.21657(13) 0.31011(15) 0.0246(6) Uani d . . . 1 . .
C C18A 1.06761(13) 0.26341(12) 0.28350(15) 0.0192(6) Uani d . . . 1 . .
C C1B 0.46333(13) 0.74321(12) 0.32002(15) 0.0203(6) Uani d . . . 1 . .
C C2B 0.46715(14) 0.75141(13) 0.23857(16) 0.0273(6) Uani d . . . 1 . .
C C3B 0.51787(16) 0.78868(14) 0.21387(17) 0.0342(7) Uani d . . . 1 . .
C C4B 0.56660(15) 0.82170(14) 0.27021(19) 0.0343(7) Uani d . . . 1 . .
C C5B 0.56482(14) 0.81655(13) 0.35247(18) 0.0295(7) Uani d . . . 1 . .
C C6B 0.51492(13) 0.77735(13) 0.37491(16) 0.0225(6) Uani d . . . 1 . .
C C7B 0.36318(13) 0.72831(13) 0.41208(15) 0.0216(6) Uani d . . . 1 . .
C C8B 0.34997(14) 0.79716(13) 0.41212(16) 0.0266(6) Uani d . . . 1 . .
C C9B 0.29543(15) 0.82542(14) 0.43885(17) 0.0314(7) Uani d . . . 1 . .
C C10B 0.25043(16) 0.78583(16) 0.46904(17) 0.0358(7) Uani d . . . 1 . .
C C11B 0.26147(14) 0.71760(15) 0.47336(17) 0.0313(7) Uani d . . . 1 . .
C C12B 0.31625(13) 0.69087(13) 0.44493(16) 0.0241(6) Uani d . . . 1 . .
C C13B 0.35736(13) 0.64957(12) 0.28770(15) 0.0193(6) Uani d . . . 1 . .
C C14B 0.30325(13) 0.68610(12) 0.23982(16) 0.0232(6) Uani d . . . 1 . .
C C15B 0.24565(14) 0.65871(14) 0.19083(16) 0.0274(6) Uani d . . . 1 . .
C C16B 0.24167(14) 0.59024(14) 0.18185(16) 0.0257(6) Uani d . . . 1 . .
C C17B 0.29460(13) 0.55136(12) 0.22381(15) 0.0215(6) Uani d . . . 1 . .
C C18B 0.34976(12) 0.58091(12) 0.27708(15) 0.0186(5) Uani d . . . 1 . .
C C1S 0.88279(16) 0.51382(15) 0.44734(18) 0.0353(7) Uani d . . . 1 . .
C C2S 0.92613(16) 0.54384(15) 0.40428(18) 0.0388(8) Uani d . . . 1 . .
H H2S 0.925 0.5911 0.3962 0.047 Uiso calc U . R 1 . .
C C3S 0.97136(15) 0.50457(16) 0.37287(17) 0.0373(8) Uani d . . . 1 . .
H H3S 1.0019 0.5239 0.3424 0.045 Uiso calc U . R 1 . .
C C4S 0.97129(16) 0.43712(16) 0.38650(17) 0.0360(7) Uani d . . . 1 . .
C C5S 0.92836(17) 0.40673(15) 0.43033(17) 0.0389(8) Uani d . . . 1 . .
H H5S 0.9301 0.3596 0.4391 0.047 Uiso calc U . R 1 . .
C C6S 0.88247(16) 0.44635(15) 0.46140(17) 0.0366(7) Uani d . . . 1 . .
H H6S 0.8516 0.4271 0.4916 0.044 Uiso calc U . R 1 . .
C C7S 0.57403(18) 0.52492(19) 0.1132(2) 0.0484(9) Uani d . . . 1 . .
C C8S 0.5277(2) 0.48434(18) 0.1390(3) 0.0648(11) Uani d . . . 1 . .
H H8S 0.5413 0.4411 0.1606 0.078 Uiso calc U . R 1 . .
C C9S 0.4607(2) 0.50646(18) 0.1336(2) 0.0586(10) Uani d . . . 1 . .
H H9S 0.4273 0.479 0.1511 0.07 Uiso calc U . R 1 . .
C C10S 0.44402(17) 0.56916(17) 0.10235(19) 0.0419(8) Uani d . . . 1 . .
C C11S 0.49033(19) 0.61044(19) 0.0784(2) 0.0569(10) Uani d . . . 1 . .
H H11S 0.477 0.6541 0.0582 0.068 Uiso calc U . R 1 . .
C C12S 0.55729(19) 0.5880(2) 0.0838(2) 0.0559(10) Uani d . . . 1 . .
H H12S 0.5909 0.6159 0.0675 0.067 Uiso calc U . R 1 . .
F F2A 1.08429(7) 0.49001(7) 0.21184(9) 0.0252(3) Uani d . . . 1 . .
F F3A 1.16107(8) 0.55005(7) 0.34077(10) 0.0328(4) Uani d . . . 1 . .
F F4A 1.27267(7) 0.48818(7) 0.43493(9) 0.0305(4) Uani d . . . 1 . .
F F5A 1.30755(7) 0.36201(7) 0.39407(9) 0.0240(3) Uani d . . . 1 . .
F F6A 1.22606(7) 0.29617(7) 0.26990(8) 0.0236(3) Uani d . . . 1 . .
F F8A 1.17282(7) 0.43362(7) 0.07818(8) 0.0220(3) Uani d . . . 1 . .
F F9A 1.26155(8) 0.40794(7) -0.01806(9) 0.0302(4) Uani d . . . 1 . .
F F10A 1.29113(8) 0.27892(8) -0.05210(10) 0.0388(4) Uani d . . . 1 . .
F F11A 1.23159(9) 0.17619(7) 0.01601(10) 0.0376(4) Uani d . . . 1 . .
F F12A 1.14537(8) 0.20023(7) 0.11419(9) 0.0281(4) Uani d . . . 1 . .
F F14A 1.00813(8) 0.24836(7) 0.06507(8) 0.0264(3) Uani d . . . 1 . .
F F15A 0.92777(9) 0.15753(8) 0.11554(10) 0.0403(4) Uani d . . . 1 . .
F F16A 0.93791(9) 0.13533(8) 0.27974(10) 0.0435(5) Uani d . . . 1 . .
F F17A 1.03106(8) 0.20691(8) 0.39134(9) 0.0333(4) Uani d . . . 1 . .
F F18A 1.11197(8) 0.29545(7) 0.34446(8) 0.0265(3) Uani d . . . 1 . .
F F2B 0.42156(9) 0.72071(8) 0.17755(9) 0.0380(4) Uani d . . . 1 . .
F F3B 0.51995(10) 0.79160(9) 0.13354(10) 0.0528(5) Uani d . . . 1 . .
F F4B 0.61572(10) 0.85899(9) 0.24728(12) 0.0535(5) Uani d . . . 1 . .
F F5B 0.61260(8) 0.84853(8) 0.40951(11) 0.0407(4) Uani d . . . 1 . .
F F6B 0.51719(8) 0.77172(7) 0.45679(9) 0.0284(4) Uani d . . . 1 . .
F F8B 0.38943(8) 0.84097(7) 0.38031(10) 0.0333(4) Uani d . . . 1 . .
F F9B 0.28394(9) 0.89213(8) 0.43317(10) 0.0435(5) Uani d . . . 1 . .
F F10B 0.19564(10) 0.81276(10) 0.49267(11) 0.0565(5) Uani d . . . 1 . .
F F11B 0.21799(8) 0.67730(9) 0.50360(11) 0.0458(5) Uani d . . . 1 . .
F F12B 0.32135(7) 0.62316(7) 0.44613(9) 0.0286(4) Uani d . . . 1 . .
F F14B 0.30640(8) 0.75407(7) 0.24324(9) 0.0324(4) Uani d . . . 1 . .
F F15B 0.19355(8) 0.69815(8) 0.15175(10) 0.0397(4) Uani d . . . 1 . .
F F16B 0.18592(8) 0.56209(8) 0.13310(10) 0.0384(4) Uani d . . . 1 . .
F F17B 0.29296(8) 0.48426(7) 0.21314(9) 0.0300(4) Uani d . . . 1 . .
F F18B 0.39718(7) 0.53772(7) 0.31999(9) 0.0256(3) Uani d . . . 1 . .
F F1S 1.01688(10) 0.39831(10) 0.35610(11) 0.0587(6) Uani d . . . 1 . .
F F2S 0.83791(10) 0.55256(10) 0.47784(12) 0.0603(6) Uani d . . . 1 . .
F F3S 0.63926(10) 0.50214(11) 0.11744(13) 0.0694(6) Uani d . . . 1 . .
F F4S 0.37743(10) 0.59086(10) 0.09487(12) 0.0593(5) Uani d . . . 1 . .
N N1 0.88163(10) 0.45706(10) 0.16083(12) 0.0168(4) Uani d . . . 1 . .
N N2 0.62205(10) 0.55597(10) 0.36644(12) 0.0192(5) Uani d . . . 1 . .
N N3 1.03702(10) 0.38191(9) 0.11086(12) 0.0152(4) Uani d . . . 1 . .
N N4 0.46837(10) 0.64026(10) 0.40935(12) 0.0166(4) Uani d . . . 1 . .
O O1 0.86868(9) 0.34861(9) 0.19787(11) 0.0273(4) Uani d . . . 1 . .
O O2 0.59983(9) 0.44635(9) 0.38838(11) 0.0267(4) Uani d . . . 1 . .
O O3 0.63936(9) 0.66584(9) 0.33700(12) 0.0309(5) Uani d . . . 1 . .
O O4 0.89889(9) 0.56599(8) 0.12824(11) 0.0241(4) 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
B1 N3 . 1.637(3) ?
B1 C7A . 1.638(3) ?
B1 C1A . 1.644(4) ?
B1 C13A . 1.647(4) ?
B2 N4 . 1.621(3) ?
B2 C1B . 1.636(4) ?
B2 C13B . 1.639(4) ?
B2 C7B . 1.647(4) ?
C1 O1 . 1.208(3) ?
C1 N1 . 1.415(3) ?
C1 C2 . 1.475(3) ?
C2 C3 . 1.379(3) ?
C2 C13 . 1.404(3) ?
C3 C4 . 1.398(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.375(3) ?
C4 H4 . 0.95 ?
C5 C14 . 1.412(3) ?
C5 C6 . 1.475(3) ?
C6 O2 . 1.209(3) ?
C6 N2 . 1.408(3) ?
C7 O3 . 1.208(3) ?
C7 N2 . 1.420(3) ?
C7 C8 . 1.484(3) ?
C8 C9 . 1.377(3) ?
C8 C14 . 1.408(3) ?
C9 C10 . 1.402(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.378(3) ?
C10 H10 . 0.95 ?
C11 C13 . 1.416(3) ?
C11 C12 . 1.481(3) ?
C12 O4 . 1.214(3) ?
C12 N1 . 1.413(3) ?
C13 C14 . 1.412(3) ?
C15 N3 . 1.347(3) ?
C15 C16 . 1.365(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.381(3) ?
C16 N1 . 1.439(3) ?
C17 C18 . 1.376(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.377(3) ?
C18 H18 . 0.95 ?
C19 N3 . 1.350(3) ?
C19 H19 . 0.95 ?
C20 N4 . 1.349(3) ?
C20 C21 . 1.367(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.390(3) ?
C21 N2 . 1.440(3) ?
C22 C23 . 1.371(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.379(3) ?
C23 H23 . 0.95 ?
C24 N4 . 1.341(3) ?
C24 H24 . 0.95 ?
C1A C2A . 1.386(3) ?
C1A C6A . 1.387(3) ?
C2A F2A . 1.362(3) ?
C2A C3A . 1.379(3) ?
C3A F3A . 1.346(3) ?
C3A C4A . 1.371(3) ?
C4A F4A . 1.345(3) ?
C4A C5A . 1.370(3) ?
C5A F5A . 1.346(3) ?
C5A C6A . 1.377(3) ?
C6A F6A . 1.357(3) ?
C7A C12A . 1.387(3) ?
C7A C8A . 1.392(3) ?
C8A F8A . 1.355(3) ?
C8A C9A . 1.374(3) ?
C9A F9A . 1.346(3) ?
C9A C10A . 1.374(4) ?
C10A F10A . 1.338(3) ?
C10A C11A . 1.373(4) ?
C11A F11A . 1.342(3) ?
C11A C12A . 1.381(3) ?
C12A F12A . 1.355(3) ?
C13A C18A . 1.394(3) ?
C13A C14A . 1.396(3) ?
C14A F14A . 1.354(3) ?
C14A C15A . 1.369(3) ?
C15A F15A . 1.349(3) ?
C15A C16A . 1.379(4) ?
C16A F16A . 1.340(3) ?
C16A C17A . 1.365(4) ?
C17A F17A . 1.346(3) ?
C17A C18A . 1.380(3) ?
C18A F18A . 1.350(3) ?
C1B C2B . 1.382(4) ?
C1B C6B . 1.391(4) ?
C2B F2B . 1.350(3) ?
C2B C3B . 1.379(4) ?
C3B F3B . 1.346(3) ?
C3B C4B . 1.360(4) ?
C4B F4B . 1.341(3) ?
C4B C5B . 1.380(4) ?
C5B F5B . 1.346(3) ?
C5B C6B . 1.371(4) ?
C6B F6B . 1.357(3) ?
C7B C12B . 1.390(4) ?
C7B C8B . 1.396(4) ?
C8B F8B . 1.352(3) ?
C8B C9B . 1.372(4) ?
C9B F9B . 1.348(3) ?
C9B C10B . 1.363(4) ?
C10B F10B . 1.341(3) ?
C10B C11B . 1.376(4) ?
C11B F11B . 1.350(3) ?
C11B C12B . 1.378(4) ?
C12B F12B . 1.353(3) ?
C13B C18B . 1.383(3) ?
C13B C14B . 1.393(3) ?
C14B F14B . 1.356(3) ?
C14B C15B . 1.364(4) ?
C15B F15B . 1.347(3) ?
C15B C16B . 1.373(4) ?
C16B F16B . 1.343(3) ?
C16B C17B . 1.367(4) ?
C17B F17B . 1.348(3) ?
C17B C18B . 1.380(3) ?
C18B F18B . 1.357(3) ?
C1S F2S . 1.354(3) ?
C1S C6S . 1.365(4) ?
C1S C2S . 1.366(4) ?
C2S C3S . 1.373(4) ?
C2S H2S . 0.95 ?
C3S C4S . 1.363(4) ?
C3S H3S . 0.95 ?
C4S F1S . 1.364(3) ?
C4S C5S . 1.372(4) ?
C5S C6S . 1.383(4) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S F3S . 1.354(4) ?
C7S C8S . 1.359(5) ?
C7S C12S . 1.363(5) ?
C8S C9S . 1.379(5) ?
C8S H8S . 0.95 ?
C9S C10S . 1.366(5) ?
C9S H9S . 0.95 ?
C10S C11S . 1.352(5) ?
C10S F4S . 1.365(4) ?
C11S C12S . 1.381(5) ?
C11S H11S . 0.95 ?
C12S H12S . 0.95 ?

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
N3 B1 C7A . . 108.67(19) ?
N3 B1 C1A . . 110.56(19) ?
C7A B1 C1A . . 107.40(19) ?
N3 B1 C13A . . 101.39(18) ?
C7A B1 C13A . . 116.0(2) ?
C1A B1 C13A . . 112.7(2) ?
N4 B2 C1B . . 101.45(19) ?
N4 B2 C13B . . 108.86(19) ?
C1B B2 C13B . . 115.5(2) ?
N4 B2 C7B . . 113.2(2) ?
C1B B2 C7B . . 114.8(2) ?
C13B B2 C7B . . 103.4(2) ?
O1 C1 N1 . . 120.2(2) ?
O1 C1 C2 . . 123.8(2) ?
N1 C1 C2 . . 116.0(2) ?
C3 C2 C13 . . 120.8(2) ?
C3 C2 C1 . . 118.7(2) ?
C13 C2 C1 . . 120.5(2) ?
C2 C3 C4 . . 119.8(2) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.5(2) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C14 . . 120.5(2) ?
C4 C5 C6 . . 119.3(2) ?
C14 C5 C6 . . 120.2(2) ?
O2 C6 N2 . . 120.3(2) ?
O2 C6 C5 . . 123.5(2) ?
N2 C6 C5 . . 116.2(2) ?
O3 C7 N2 . . 120.5(2) ?
O3 C7 C8 . . 123.7(2) ?
N2 C7 C8 . . 115.8(2) ?
C9 C8 C14 . . 120.6(2) ?
C9 C8 C7 . . 119.2(2) ?
C14 C8 C7 . . 120.2(2) ?
C8 C9 C10 . . 120.2(2) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 120.3(2) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C13 . . 120.4(2) ?
C10 C11 C12 . . 119.7(2) ?
C13 C11 C12 . . 119.8(2) ?
O4 C12 N1 . . 120.2(2) ?
O4 C12 C11 . . 123.6(2) ?
N1 C12 C11 . . 116.1(2) ?
C2 C13 C14 . . 119.3(2) ?
C2 C13 C11 . . 121.7(2) ?
C14 C13 C11 . . 119.0(2) ?
C8 C14 C5 . . 121.6(2) ?
C8 C14 C13 . . 119.4(2) ?
C5 C14 C13 . . 119.0(2) ?
N3 C15 C16 . . 121.7(2) ?
N3 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C17 . . 120.2(2) ?
C15 C16 N1 . . 119.0(2) ?
C17 C16 N1 . . 120.8(2) ?
C18 C17 C16 . . 118.2(2) ?
C18 C17 H17 . . 120.9 ?
C16 C17 H17 . . 120.9 ?
C17 C18 C19 . . 119.7(2) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
N3 C19 C18 . . 121.6(2) ?
N3 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
N4 C20 C21 . . 122.0(2) ?
N4 C20 H20 . . 119.0 ?
C21 C20 H20 . . 119.0 ?
C20 C21 C22 . . 119.6(2) ?
C20 C21 N2 . . 119.0(2) ?
C22 C21 N2 . . 121.4(2) ?
C23 C22 C21 . . 118.1(2) ?
C23 C22 H22 . . 121.0 ?
C21 C22 H22 . . 121.0 ?
C22 C23 C24 . . 120.0(2) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
N4 C24 C23 . . 121.6(2) ?
N4 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C2A C1A C6A . . 113.2(2) ?
C2A C1A B1 . . 129.2(2) ?
C6A C1A B1 . . 117.7(2) ?
F2A C2A C3A . . 114.6(2) ?
F2A C2A C1A . . 121.3(2) ?
C3A C2A C1A . . 124.1(2) ?
F3A C3A C4A . . 119.8(2) ?
F3A C3A C2A . . 120.6(2) ?
C4A C3A C2A . . 119.6(2) ?
F4A C4A C5A . . 120.8(2) ?
F4A C4A C3A . . 119.9(2) ?
C5A C4A C3A . . 119.2(2) ?
F5A C5A C4A . . 119.9(2) ?
F5A C5A C6A . . 121.0(2) ?
C4A C5A C6A . . 119.1(2) ?
F6A C6A C5A . . 116.3(2) ?
F6A C6A C1A . . 118.9(2) ?
C5A C6A C1A . . 124.7(2) ?
C12A C7A C8A . . 113.1(2) ?
C12A C7A B1 . . 127.5(2) ?
C8A C7A B1 . . 119.3(2) ?
F8A C8A C9A . . 116.4(2) ?
F8A C8A C7A . . 118.8(2) ?
C9A C8A C7A . . 124.7(2) ?
F9A C9A C10A . . 119.9(2) ?
F9A C9A C8A . . 120.7(2) ?
C10A C9A C8A . . 119.3(2) ?
F10A C10A C11A . . 120.7(2) ?
F10A C10A C9A . . 120.4(2) ?
C11A C10A C9A . . 118.9(2) ?
F11A C11A C10A . . 119.9(2) ?
F11A C11A C12A . . 120.3(2) ?
C10A C11A C12A . . 119.8(2) ?
F12A C12A C11A . . 115.6(2) ?
F12A C12A C7A . . 120.3(2) ?
C11A C12A C7A . . 124.1(2) ?
C18A C13A C14A . . 112.9(2) ?
C18A C13A B1 . . 127.5(2) ?
C14A C13A B1 . . 119.1(2) ?
F14A C14A C15A . . 116.3(2) ?
F14A C14A C13A . . 119.0(2) ?
C15A C14A C13A . . 124.7(2) ?
F15A C15A C14A . . 120.8(2) ?
F15A C15A C16A . . 119.7(2) ?
C14A C15A C16A . . 119.6(2) ?
F16A C16A C17A . . 120.6(2) ?
F16A C16A C15A . . 120.7(2) ?
C17A C16A C15A . . 118.7(2) ?
F17A C17A C16A . . 120.0(2) ?
F17A C17A C18A . . 119.8(2) ?
C16A C17A C18A . . 120.2(2) ?
F18A C18A C17A . . 114.6(2) ?
F18A C18A C13A . . 121.5(2) ?
C17A C18A C13A . . 123.9(2) ?
C2B C1B C6B . . 113.5(2) ?
C2B C1B B2 . . 127.3(2) ?
C6B C1B B2 . . 118.8(2) ?
F2B C2B C3B . . 115.5(2) ?
F2B C2B C1B . . 121.0(2) ?
C3B C2B C1B . . 123.5(3) ?
F3B C3B C4B . . 119.6(3) ?
F3B C3B C2B . . 119.9(3) ?
C4B C3B C2B . . 120.5(3) ?
F4B C4B C3B . . 121.4(3) ?
F4B C4B C5B . . 119.8(3) ?
C3B C4B C5B . . 118.8(3) ?
F5B C5B C6B . . 121.0(3) ?
F5B C5B C4B . . 120.0(2) ?
C6B C5B C4B . . 119.0(3) ?
F6B C6B C5B . . 116.7(2) ?
F6B C6B C1B . . 118.6(2) ?
C5B C6B C1B . . 124.7(2) ?
C12B C7B C8B . . 112.7(2) ?
C12B C7B B2 . . 120.7(2) ?
C8B C7B B2 . . 124.4(2) ?
F8B C8B C9B . . 114.9(2) ?
F8B C8B C7B . . 120.7(2) ?
C9B C8B C7B . . 124.3(3) ?
F9B C9B C10B . . 118.9(3) ?
F9B C9B C8B . . 120.9(3) ?
C10B C9B C8B . . 120.1(3) ?
F10B C10B C9B . . 120.6(3) ?
F10B C10B C11B . . 120.6(3) ?
C9B C10B C11B . . 118.8(3) ?
F11B C11B C10B . . 120.0(3) ?
F11B C11B C12B . . 120.5(3) ?
C10B C11B C12B . . 119.4(3) ?
F12B C12B C11B . . 116.2(2) ?
F12B C12B C7B . . 119.1(2) ?
C11B C12B C7B . . 124.6(2) ?
C18B C13B C14B . . 113.2(2) ?
C18B C13B B2 . . 129.6(2) ?
C14B C13B B2 . . 116.4(2) ?
F14B C14B C15B . . 116.7(2) ?
F14B C14B C13B . . 118.3(2) ?
C15B C14B C13B . . 124.9(2) ?
F15B C15B C14B . . 120.6(2) ?
F15B C15B C16B . . 120.5(2) ?
C14B C15B C16B . . 118.9(2) ?
F16B C16B C17B . . 120.7(2) ?
F16B C16B C15B . . 120.1(2) ?
C17B C16B C15B . . 119.2(2) ?
F17B C17B C16B . . 120.0(2) ?
F17B C17B C18B . . 120.0(2) ?
C16B C17B C18B . . 119.9(2) ?
F18B C18B C17B . . 115.4(2) ?
F18B C18B C13B . . 121.1(2) ?
C17B C18B C13B . . 123.6(2) ?
F2S C1S C6S . . 118.0(3) ?
F2S C1S C2S . . 118.8(3) ?
C6S C1S C2S . . 123.2(3) ?
C1S C2S C3S . . 118.9(3) ?
C1S C2S H2S . . 120.6 ?
C3S C2S H2S . . 120.6 ?
C4S C3S C2S . . 118.3(3) ?
C4S C3S H3S . . 120.8 ?
C2S C3S H3S . . 120.8 ?
C3S C4S F1S . . 118.2(3) ?
C3S C4S C5S . . 123.1(3) ?
F1S C4S C5S . . 118.7(3) ?
C4S C5S C6S . . 118.4(3) ?
C4S C5S H5S . . 120.8 ?
C6S C5S H5S . . 120.8 ?
C1S C6S C5S . . 118.1(3) ?
C1S C6S H6S . . 121.0 ?
C5S C6S H6S . . 121.0 ?
F3S C7S C8S . . 118.9(3) ?
F3S C7S C12S . . 118.9(3) ?
C8S C7S C12S . . 122.2(3) ?
C7S C8S C9S . . 119.5(4) ?
C7S C8S H8S . . 120.3 ?
C9S C8S H8S . . 120.3 ?
C10S C9S C8S . . 117.8(4) ?
C10S C9S H9S . . 121.1 ?
C8S C9S H9S . . 121.1 ?
C11S C10S F4S . . 118.7(3) ?
C11S C10S C9S . . 123.0(3) ?
F4S C10S C9S . . 118.3(3) ?
C10S C11S C12S . . 118.9(3) ?
C10S C11S H11S . . 120.5 ?
C12S C11S H11S . . 120.5 ?
C7S C12S C11S . . 118.5(3) ?
C7S C12S H12S . . 120.8 ?
C11S C12S H12S . . 120.8 ?
C12 N1 C1 . . 125.7(2) ?
C12 N1 C16 . . 117.61(19) ?
C1 N1 C16 . . 116.70(19) ?
C6 N2 C7 . . 125.7(2) ?
C6 N2 C21 . . 117.35(19) ?
C7 N2 C21 . . 116.99(19) ?
C15 N3 C19 . . 118.6(2) ?
C15 N3 B1 . . 117.17(19) ?
C19 N3 B1 . . 124.04(19) ?
C24 N4 C20 . . 118.6(2) ?
C24 N4 B2 . . 125.1(2) ?
C20 N4 B2 . . 116.13(19) ?

####################################################################### 
# 
# 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_I_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1474114'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H20 B2 F34 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1672.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.0151(14)
_cell_length_b                   19.7169(13)
_cell_length_c                   16.4873(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.4660(10)
_cell_angle_gamma                90
_cell_volume                     6353.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.46
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            82950
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_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.
;

_reflns_number_total             15138
_reflns_number_gt                11255
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1076
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_number_reflns         15138
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.5916P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 0.60112(10) 0.34216(10) 0.16505(12) 0.0156(4) Uani d . . . 1 . .
B B2 -0.08226(10) 0.69284(10) 0.35525(12) 0.0174(4) Uani d . . . 1 . .
C C1 0.35300(9) 0.40780(9) 0.20604(11) 0.0183(3) Uani d . . . 1 . .
C C2 0.29991(9) 0.42976(9) 0.25045(11) 0.0173(3) Uani d . . . 1 . .
C C3 0.26784(9) 0.38141(9) 0.28891(12) 0.0203(4) Uani d . . . 1 . .
H H3 0.2816 0.3353 0.2891 0.024 Uiso calc U . R 1 . .
C C4 0.21492(9) 0.40022(9) 0.32781(12) 0.0210(4) Uani d . . . 1 . .
H H4 0.1919 0.3666 0.3527 0.025 Uiso calc U . R 1 . .
C C5 0.19622(9) 0.46717(9) 0.33004(11) 0.0174(3) Uani d . . . 1 . .
C C6 0.13845(9) 0.48570(9) 0.36857(11) 0.0188(3) Uani d . . . 1 . .
C C7 0.15922(9) 0.60840(9) 0.34066(12) 0.0204(4) Uani d . . . 1 . .
C C8 0.21322(9) 0.58726(9) 0.29717(11) 0.0184(3) Uani d . . . 1 . .
C C9 0.24583(9) 0.63557(9) 0.25946(12) 0.0208(4) Uani d . . . 1 . .
H H9 0.2338 0.682 0.2619 0.025 Uiso calc U . R 1 . .
C C10 0.29686(9) 0.61640(9) 0.21744(11) 0.0196(4) Uani d . . . 1 . .
H H10 0.3192 0.6499 0.1916 0.023 Uiso calc U . R 1 . .
C C11 0.31458(8) 0.54926(9) 0.21353(11) 0.0164(3) Uani d . . . 1 . .
C C12 0.36766(9) 0.52970(9) 0.16711(10) 0.0164(3) Uani d . . . 1 . .
C C13 0.28211(9) 0.49890(8) 0.25220(10) 0.0156(3) Uani d . . . 1 . .
C C14 0.23040(9) 0.51800(9) 0.29416(11) 0.0164(3) Uani d . . . 1 . .
C C15 0.49008(9) 0.40752(8) 0.15640(10) 0.0159(3) Uani d . . . 1 . .
H H15 0.4994 0.4019 0.215 0.019 Uiso calc U . R 1 . .
C C16 0.43039(9) 0.43841(8) 0.11731(11) 0.0160(3) Uani d . . . 1 . .
C C17 0.41544(9) 0.44660(9) 0.03204(11) 0.0184(3) Uani d . . . 1 . .
H H17 0.3739 0.4673 0.0044 0.022 Uiso calc U . R 1 . .
C C18 0.46260(9) 0.42386(9) -0.01192(11) 0.0184(3) Uani d . . . 1 . .
H H18 0.4542 0.4292 -0.0705 0.022 Uiso calc U . R 1 . .
C C19 0.52198(9) 0.39342(8) 0.03040(10) 0.0168(3) Uani d . . . 1 . .
H H19 0.5542 0.3779 0 0.02 Uiso calc U . R 1 . .
C C20 0.01877(9) 0.61337(9) 0.37296(11) 0.0182(3) Uani d . . . 1 . .
H H20 0.0152 0.6213 0.3153 0.022 Uiso calc U . R 1 . .
C C21 0.07199(9) 0.57499(9) 0.41575(11) 0.0174(3) Uani d . . . 1 . .
C C22 0.07550(9) 0.55914(9) 0.49838(11) 0.0188(3) Uani d . . . 1 . .
H H22 0.1113 0.5316 0.5285 0.023 Uiso calc U . R 1 . .
C C23 0.02534(9) 0.58464(9) 0.53574(11) 0.0188(3) Uani d . . . 1 . .
H H23 0.0255 0.5737 0.5919 0.023 Uiso calc U . R 1 . .
C C24 -0.02516(9) 0.62622(9) 0.49111(11) 0.0178(3) Uani d . . . 1 . .
H H24 -0.0582 0.6453 0.5181 0.021 Uiso calc U . R 1 . .
C C1A 0.56191(9) 0.28102(8) 0.20525(11) 0.0164(3) Uani d . . . 1 . .
C C2A 0.56523(9) 0.26783(9) 0.28891(11) 0.0175(3) Uani d . . . 1 . .
C C3A 0.52322(10) 0.22185(9) 0.31740(11) 0.0229(4) Uani d . . . 1 . .
C C4A 0.47481(11) 0.18641(10) 0.26205(12) 0.0261(4) Uani d . . . 1 . .
C C5A 0.46925(10) 0.19676(10) 0.17810(12) 0.0240(4) Uani d . . . 1 . .
C C6A 0.51245(9) 0.24271(9) 0.15238(11) 0.0187(3) Uani d . . . 1 . .
C C7A 0.64874(9) 0.31841(9) 0.10120(10) 0.0162(3) Uani d . . . 1 . .
C C8A 0.66423(9) 0.25245(9) 0.08215(11) 0.0192(4) Uani d . . . 1 . .
C C9A 0.70782(10) 0.23617(9) 0.03042(12) 0.0217(4) Uani d . . . 1 . .
C C10A 0.73912(10) 0.28725(10) -0.00493(12) 0.0226(4) Uani d . . . 1 . .
C C11A 0.72627(9) 0.35370(9) 0.01237(11) 0.0199(4) Uani d . . . 1 . .
C C12A 0.68234(9) 0.36750(9) 0.06393(11) 0.0169(3) Uani d . . . 1 . .
C C13A 0.64809(9) 0.39080(9) 0.23585(10) 0.0154(3) Uani d . . . 1 . .
C C14A 0.63876(9) 0.45877(9) 0.25259(10) 0.0164(3) Uani d . . . 1 . .
C C15A 0.67852(9) 0.49357(9) 0.31858(11) 0.0183(3) Uani d . . . 1 . .
C C16A 0.73225(9) 0.46091(9) 0.36970(11) 0.0184(3) Uani d . . . 1 . .
C C17A 0.74738(9) 0.39504(9) 0.35280(11) 0.0171(3) Uani d . . . 1 . .
C C18A 0.70537(9) 0.36180(8) 0.28733(11) 0.0164(3) Uani d . . . 1 . .
C C1B -0.13713(9) 0.65064(9) 0.28545(11) 0.0184(3) Uani d . . . 1 . .
C C2B -0.18821(10) 0.68845(9) 0.23460(12) 0.0224(4) Uani d . . . 1 . .
C C3B -0.24540(10) 0.66172(10) 0.18341(12) 0.0252(4) Uani d . . . 1 . .
C C4B -0.25161(10) 0.59252(10) 0.17651(12) 0.0242(4) Uani d . . . 1 . .
C C5B -0.20145(10) 0.55174(9) 0.22226(11) 0.0208(4) Uani d . . . 1 . .
C C6B -0.14687(9) 0.58127(9) 0.27691(11) 0.0191(4) Uani d . . . 1 . .
C C7B -0.13139(9) 0.73193(9) 0.40909(11) 0.0202(4) Uani d . . . 1 . .
C C8B -0.14224(10) 0.80154(10) 0.40782(12) 0.0258(4) Uani d . . . 1 . .
C C9B -0.19661(12) 0.83228(11) 0.43288(13) 0.0321(5) Uani d . . . 1 . .
C C10B -0.24305(12) 0.79372(13) 0.46192(13) 0.0371(5) Uani d . . . 1 . .
C C11B -0.23422(11) 0.72460(12) 0.46748(13) 0.0313(5) Uani d . . . 1 . .
C C12B -0.17963(10) 0.69571(10) 0.44096(11) 0.0229(4) Uani d . . . 1 . .
C C13B -0.03006(9) 0.74238(9) 0.31815(11) 0.0194(4) Uani d . . . 1 . .
C C14B -0.02436(10) 0.74789(10) 0.23625(12) 0.0248(4) Uani d . . . 1 . .
C C15B 0.02832(11) 0.78240(10) 0.21165(13) 0.0295(4) Uani d . . . 1 . .
C C16B 0.07745(11) 0.81476(10) 0.26946(14) 0.0297(4) Uani d . . . 1 . .
C C17B 0.07388(10) 0.81183(10) 0.35179(13) 0.0266(4) Uani d . . . 1 . .
C C18B 0.02144(10) 0.77588(9) 0.37393(12) 0.0218(4) Uani d . . . 1 . .
C C1S 0.53645(10) 0.50194(11) 0.62127(12) 0.0291(4) Uani d . . . 1 . .
C C2S 0.54115(11) 0.56948(11) 0.60327(12) 0.0302(4) Uani d . . . 1 . .
C C3S 0.58412(12) 0.59175(12) 0.55456(13) 0.0349(5) Uani d . . . 1 . .
H H3S 0.5872 0.6386 0.5426 0.042 Uiso calc U . R 1 . .
C C4S 0.62302(11) 0.54447(13) 0.52315(13) 0.0374(5) Uani d . . . 1 . .
H H4S 0.6532 0.5589 0.4893 0.045 Uiso calc U . R 1 . .
C C5S 0.61806(11) 0.47639(13) 0.54100(14) 0.0378(5) Uani d . . . 1 . .
H H5S 0.645 0.4442 0.5194 0.045 Uiso calc U . R 1 . .
C C6S 0.57426(12) 0.45475(12) 0.59006(14) 0.0349(5) Uani d . . . 1 . .
H H6S 0.5705 0.4079 0.6019 0.042 Uiso calc U . R 1 . .
C C7S 1.02119(15) 0.49394(13) 0.85245(16) 0.0460(6) Uani d . . . 1 . .
C C8S 1.04218(13) 0.43563(13) 0.89534(14) 0.0393(5) Uani d . . . 1 . .
C C9S 0.99838(15) 0.39660(17) 0.92736(17) 0.0570(8) Uani d . . . 1 . .
H H9S 1.0133 0.3554 0.9554 0.068 Uiso calc U . R 1 . .
C C10S 0.93144(16) 0.4183(2) 0.9181(2) 0.0765(11) Uani d . . . 1 . .
H H10S 0.8997 0.3924 0.9404 0.092 Uiso calc U . R 1 . .
C C11S 0.91096(17) 0.4787(2) 0.8754(2) 0.0798(13) Uani d . . . 1 . .
H H11S 0.8653 0.4943 0.8698 0.096 Uiso calc U . R 1 . .
C C12S 0.95629(19) 0.51560(17) 0.84170(18) 0.0649(9) Uani d . . . 1 . .
H H12S 0.942 0.5558 0.8112 0.078 Uiso calc U . R 1 . .
F F2A 0.60964(5) 0.30044(5) 0.34950(6) 0.0230(2) Uani d . . . 1 . .
F F3A 0.52888(6) 0.21330(6) 0.39916(7) 0.0313(3) Uani d . . . 1 . .
F F4A 0.43324(7) 0.14288(7) 0.28908(8) 0.0409(3) Uani d . . . 1 . .
F F5A 0.42194(7) 0.16341(6) 0.12273(7) 0.0368(3) Uani d . . . 1 . .
F F6A 0.50396(6) 0.25058(5) 0.06921(6) 0.0236(2) Uani d . . . 1 . .
F F8A 0.63683(6) 0.19904(5) 0.11455(7) 0.0243(2) Uani d . . . 1 . .
F F9A 0.71954(6) 0.17099(6) 0.01455(7) 0.0299(3) Uani d . . . 1 . .
F F10A 0.78142(6) 0.27285(6) -0.05515(7) 0.0320(3) Uani d . . . 1 . .
F F11A 0.75635(6) 0.40426(6) -0.02112(7) 0.0256(2) Uani d . . . 1 . .
F F12A 0.67083(5) 0.43369(5) 0.07734(6) 0.0201(2) Uani d . . . 1 . .
F F14A 0.58922(5) 0.49595(5) 0.20358(6) 0.0202(2) Uani d . . . 1 . .
F F15A 0.66635(6) 0.55906(5) 0.33173(7) 0.0251(2) Uani d . . . 1 . .
F F16A 0.77095(5) 0.49393(6) 0.43461(7) 0.0261(2) Uani d . . . 1 . .
F F17A 0.80185(5) 0.36415(5) 0.39986(7) 0.0217(2) Uani d . . . 1 . .
F F18A 0.72046(5) 0.29624(5) 0.27543(6) 0.0209(2) Uani d . . . 1 . .
F F2B -0.18335(6) 0.75699(5) 0.23664(7) 0.0283(3) Uani d . . . 1 . .
F F3B -0.29469(6) 0.70260(6) 0.14184(8) 0.0372(3) Uani d . . . 1 . .
F F4B -0.30651(6) 0.56495(6) 0.12654(8) 0.0350(3) Uani d . . . 1 . .
F F5B -0.20616(6) 0.48430(5) 0.21467(7) 0.0268(2) Uani d . . . 1 . .
F F6B -0.10276(5) 0.53742(5) 0.32428(7) 0.0243(2) Uani d . . . 1 . .
F F8B -0.10126(6) 0.84407(6) 0.37694(8) 0.0333(3) Uani d . . . 1 . .
F F9B -0.20511(8) 0.89995(7) 0.42640(8) 0.0450(4) Uani d . . . 1 . .
F F10B -0.29700(8) 0.82349(8) 0.48326(9) 0.0564(4) Uani d . . . 1 . .
F F11B -0.27880(7) 0.68550(8) 0.49661(9) 0.0444(3) Uani d . . . 1 . .
F F12B -0.17613(6) 0.62730(6) 0.44349(7) 0.0262(2) Uani d . . . 1 . .
F F14B -0.06958(7) 0.71732(6) 0.17430(7) 0.0341(3) Uani d . . . 1 . .
F F15B 0.03206(8) 0.78287(7) 0.13129(8) 0.0428(3) Uani d . . . 1 . .
F F16B 0.12880(7) 0.84787(7) 0.24645(9) 0.0438(3) Uani d . . . 1 . .
F F17B 0.12197(6) 0.84208(7) 0.40978(8) 0.0384(3) Uani d . . . 1 . .
F F18B 0.02210(6) 0.77211(6) 0.45587(7) 0.0278(2) Uani d . . . 1 . .
F F1S 0.49410(7) 0.48289(8) 0.67081(9) 0.0470(4) Uani d . . . 1 . .
F F2S 0.50221(8) 0.61400(8) 0.63495(9) 0.0500(4) Uani d . . . 1 . .
F F7S 1.06719(12) 0.52986(8) 0.82023(13) 0.0782(6) Uani d . . . 1 . .
F F8S 1.10848(8) 0.41717(9) 0.90566(10) 0.0578(4) Uani d . . . 1 . .
N N1 0.38256(7) 0.45977(7) 0.16608(9) 0.0160(3) Uani d . . . 1 . .
N N2 0.12497(7) 0.55542(7) 0.37362(9) 0.0184(3) Uani d . . . 1 . .
N N3 0.53575(7) 0.38498(7) 0.11330(9) 0.0146(3) Uani d . . . 1 . .
N N4 -0.02870(7) 0.64027(7) 0.41074(9) 0.0165(3) Uani d . . . 1 . .
O O1 0.37054(7) 0.34962(6) 0.20219(9) 0.0271(3) Uani d . . . 1 . .
O O2 0.10332(7) 0.44423(7) 0.39384(9) 0.0248(3) Uani d . . . 1 . .
O O3 0.14354(7) 0.66680(7) 0.34809(10) 0.0297(3) Uani d . . . 1 . .
O O4 0.39681(7) 0.56986(6) 0.13143(8) 0.0224(3) 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
B1 C7A . 1.634(3) ?
B1 N3 . 1.634(2) ?
B1 C13A . 1.641(3) ?
B1 C1A . 1.653(3) ?
B2 N4 . 1.624(2) ?
B2 C1B . 1.636(3) ?
B2 C13B . 1.642(3) ?
B2 C7B . 1.651(3) ?
C1 O1 . 1.205(2) ?
C1 N1 . 1.415(2) ?
C1 C2 . 1.480(2) ?
C2 C3 . 1.378(2) ?
C2 C13 . 1.411(2) ?
C3 C4 . 1.402(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.375(2) ?
C4 H4 . 0.95 ?
C5 C14 . 1.413(2) ?
C5 C6 . 1.480(2) ?
C6 O2 . 1.210(2) ?
C6 N2 . 1.407(2) ?
C7 O3 . 1.207(2) ?
C7 N2 . 1.420(2) ?
C7 C8 . 1.480(2) ?
C8 C9 . 1.377(2) ?
C8 C14 . 1.412(2) ?
C9 C10 . 1.404(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.376(2) ?
C10 H10 . 0.95 ?
C11 C13 . 1.412(2) ?
C11 C12 . 1.488(2) ?
C12 O4 . 1.209(2) ?
C12 N1 . 1.412(2) ?
C13 C14 . 1.414(2) ?
C15 N3 . 1.349(2) ?
C15 C16 . 1.372(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(2) ?
C16 N1 . 1.440(2) ?
C17 C18 . 1.383(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.379(2) ?
C18 H18 . 0.95 ?
C19 N3 . 1.345(2) ?
C19 H19 . 0.95 ?
C20 N4 . 1.352(2) ?
C20 C21 . 1.371(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.385(2) ?
C21 N2 . 1.440(2) ?
C22 C23 . 1.381(2) ?
C22 H22 . 0.95 ?
C23 C24 . 1.384(2) ?
C23 H23 . 0.95 ?
C24 N4 . 1.340(2) ?
C24 H24 . 0.95 ?
C1A C2A . 1.391(2) ?
C1A C6A . 1.392(2) ?
C2A F2A . 1.348(2) ?
C2A C3A . 1.386(2) ?
C3A F3A . 1.339(2) ?
C3A C4A . 1.370(3) ?
C4A F4A . 1.337(2) ?
C4A C5A . 1.380(3) ?
C5A F5A . 1.338(2) ?
C5A C6A . 1.381(3) ?
C6A F6A . 1.354(2) ?
C7A C8A . 1.389(2) ?
C7A C12A . 1.395(2) ?
C8A F8A . 1.350(2) ?
C8A C9A . 1.383(3) ?
C9A F9A . 1.342(2) ?
C9A C10A . 1.380(3) ?
C10A F10A . 1.336(2) ?
C10A C11A . 1.377(3) ?
C11A F11A . 1.343(2) ?
C11A C12A . 1.376(2) ?
C12A F12A . 1.3517(19) ?
C13A C14A . 1.389(2) ?
C13A C18A . 1.393(2) ?
C14A F14A . 1.3520(19) ?
C14A C15A . 1.384(2) ?
C15A F15A . 1.3403(19) ?
C15A C16A . 1.375(2) ?
C16A F16A . 1.346(2) ?
C16A C17A . 1.376(2) ?
C17A F17A . 1.3402(19) ?
C17A C18A . 1.382(2) ?
C18A F18A . 1.3514(19) ?
C1B C6B . 1.385(2) ?
C1B C2B . 1.391(3) ?
C2B F2B . 1.355(2) ?
C2B C3B . 1.372(3) ?
C3B F3B . 1.342(2) ?
C3B C4B . 1.372(3) ?
C4B F4B . 1.338(2) ?
C4B C5B . 1.377(3) ?
C5B F5B . 1.337(2) ?
C5B C6B . 1.385(3) ?
C6B F6B . 1.356(2) ?
C7B C8B . 1.389(3) ?
C7B C12B . 1.392(3) ?
C8B F8B . 1.347(2) ?
C8B C9B . 1.384(3) ?
C9B F9B . 1.346(2) ?
C9B C10B . 1.365(3) ?
C10B F10B . 1.341(2) ?
C10B C11B . 1.375(3) ?
C11B F11B . 1.344(3) ?
C11B C12B . 1.384(3) ?
C12B F12B . 1.351(2) ?
C13B C14B . 1.384(3) ?
C13B C18B . 1.391(3) ?
C14B F14B . 1.352(2) ?
C14B C15B . 1.387(3) ?
C15B F15B . 1.343(2) ?
C15B C16B . 1.370(3) ?
C16B F16B . 1.340(2) ?
C16B C17B . 1.376(3) ?
C17B F17B . 1.341(2) ?
C17B C18B . 1.380(3) ?
C18B F18B . 1.350(2) ?
C1S F1S . 1.351(2) ?
C1S C6S . 1.368(3) ?
C1S C2S . 1.372(3) ?
C2S F2S . 1.351(2) ?
C2S C3S . 1.370(3) ?
C3S C4S . 1.385(3) ?
C3S H3S . 0.95 ?
C4S C5S . 1.382(4) ?
C4S H4S . 0.95 ?
C5S C6S . 1.382(3) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S C12S . 1.342(4) ?
C7S F7S . 1.357(3) ?
C7S C8S . 1.368(3) ?
C8S F8S . 1.351(3) ?
C8S C9S . 1.356(4) ?
C9S C10S . 1.383(4) ?
C9S H9S . 0.95 ?
C10S C11S . 1.399(6) ?
C10S H10S . 0.95 ?
C11S C12S . 1.371(5) ?
C11S H11S . 0.95 ?
C12S H12S . 0.95 ?

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
C7A B1 N3 . . 108.92(13) ?
C7A B1 C13A . . 107.56(14) ?
N3 B1 C13A . . 109.92(13) ?
C7A B1 C1A . . 116.28(14) ?
N3 B1 C1A . . 100.97(13) ?
C13A B1 C1A . . 112.93(14) ?
N4 B2 C1B . . 109.44(14) ?
N4 B2 C13B . . 101.18(13) ?
C1B B2 C13B . . 115.14(15) ?
N4 B2 C7B . . 113.11(14) ?
C1B B2 C7B . . 103.20(14) ?
C13B B2 C7B . . 115.04(15) ?
O1 C1 N1 . . 120.60(16) ?
O1 C1 C2 . . 123.57(16) ?
N1 C1 C2 . . 115.82(15) ?
C3 C2 C13 . . 120.96(16) ?
C3 C2 C1 . . 118.75(15) ?
C13 C2 C1 . . 120.29(15) ?
C2 C3 C4 . . 120.04(16) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.23(16) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C14 . . 120.71(16) ?
C4 C5 C6 . . 119.39(16) ?
C14 C5 C6 . . 119.88(15) ?
O2 C6 N2 . . 120.46(16) ?
O2 C6 C5 . . 123.17(16) ?
N2 C6 C5 . . 116.37(15) ?
O3 C7 N2 . . 120.35(16) ?
O3 C7 C8 . . 123.45(16) ?
N2 C7 C8 . . 116.20(15) ?
C9 C8 C14 . . 120.70(16) ?
C9 C8 C7 . . 119.41(16) ?
C14 C8 C7 . . 119.89(15) ?
C8 C9 C10 . . 120.20(16) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 120.30(16) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C13 . . 120.46(16) ?
C10 C11 C12 . . 119.57(15) ?
C13 C11 C12 . . 119.96(15) ?
O4 C12 N1 . . 120.56(15) ?
O4 C12 C11 . . 123.61(16) ?
N1 C12 C11 . . 115.82(14) ?
C2 C13 C11 . . 121.83(15) ?
C2 C13 C14 . . 118.81(15) ?
C11 C13 C14 . . 119.37(15) ?
C8 C14 C5 . . 121.85(16) ?
C8 C14 C13 . . 118.96(15) ?
C5 C14 C13 . . 119.17(15) ?
N3 C15 C16 . . 121.30(15) ?
N3 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C17 . . 120.34(16) ?
C15 C16 N1 . . 118.96(15) ?
C17 C16 N1 . . 120.66(15) ?
C16 C17 C18 . . 118.21(16) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C19 C18 C17 . . 119.15(16) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
N3 C19 C18 . . 122.22(16) ?
N3 C19 H19 . . 118.9 ?
C18 C19 H19 . . 118.9 ?
N4 C20 C21 . . 121.64(16) ?
N4 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C20 C21 C22 . . 119.97(16) ?
C20 C21 N2 . . 118.08(16) ?
C22 C21 N2 . . 121.86(16) ?
C23 C22 C21 . . 117.99(16) ?
C23 C22 H22 . . 121.0 ?
C21 C22 H22 . . 121.0 ?
C22 C23 C24 . . 119.76(17) ?
C22 C23 H23 . . 120.1 ?
C24 C23 H23 . . 120.1 ?
N4 C24 C23 . . 121.66(16) ?
N4 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C2A C1A C6A . . 113.24(15) ?
C2A C1A B1 . . 127.50(15) ?
C6A C1A B1 . . 118.66(15) ?
F2A C2A C3A . . 114.34(15) ?
F2A C2A C1A . . 121.88(15) ?
C3A C2A C1A . . 123.77(16) ?
F3A C3A C4A . . 120.02(16) ?
F3A C3A C2A . . 119.87(17) ?
C4A C3A C2A . . 120.10(17) ?
F4A C4A C3A . . 120.45(17) ?
F4A C4A C5A . . 120.54(17) ?
C3A C4A C5A . . 119.01(17) ?
F5A C5A C4A . . 120.26(17) ?
F5A C5A C6A . . 120.73(16) ?
C4A C5A C6A . . 119.00(17) ?
F6A C6A C5A . . 115.86(16) ?
F6A C6A C1A . . 119.27(15) ?
C5A C6A C1A . . 124.87(16) ?
C8A C7A C12A . . 113.44(15) ?
C8A C7A B1 . . 127.16(15) ?
C12A C7A B1 . . 119.26(15) ?
F8A C8A C9A . . 115.29(15) ?
F8A C8A C7A . . 120.77(15) ?
C9A C8A C7A . . 123.94(16) ?
F9A C9A C10A . . 120.15(16) ?
F9A C9A C8A . . 120.17(16) ?
C10A C9A C8A . . 119.69(16) ?
F10A C10A C11A . . 120.15(17) ?
F10A C10A C9A . . 120.84(17) ?
C11A C10A C9A . . 119.01(16) ?
F11A C11A C12A . . 120.68(16) ?
F11A C11A C10A . . 120.04(16) ?
C12A C11A C10A . . 119.28(16) ?
F12A C12A C11A . . 116.50(15) ?
F12A C12A C7A . . 118.85(15) ?
C11A C12A C7A . . 124.64(16) ?
C14A C13A C18A . . 113.78(15) ?
C14A C13A B1 . . 128.63(15) ?
C18A C13A B1 . . 117.60(15) ?
F14A C14A C15A . . 115.10(15) ?
F14A C14A C13A . . 121.15(15) ?
C15A C14A C13A . . 123.75(16) ?
F15A C15A C16A . . 119.83(16) ?
F15A C15A C14A . . 120.75(16) ?
C16A C15A C14A . . 119.40(16) ?
F16A C16A C15A . . 120.04(16) ?
F16A C16A C17A . . 120.25(16) ?
C15A C16A C17A . . 119.68(16) ?
F17A C17A C16A . . 119.92(15) ?
F17A C17A C18A . . 121.23(15) ?
C16A C17A C18A . . 118.85(16) ?
F18A C18A C17A . . 116.72(15) ?
F18A C18A C13A . . 118.97(15) ?
C17A C18A C13A . . 124.27(16) ?
C6B C1B C2B . . 113.53(16) ?
C6B C1B B2 . . 129.22(16) ?
C2B C1B B2 . . 116.48(15) ?
F2B C2B C3B . . 116.37(16) ?
F2B C2B C1B . . 118.70(16) ?
C3B C2B C1B . . 124.89(17) ?
F3B C3B C2B . . 120.47(17) ?
F3B C3B C4B . . 120.76(17) ?
C2B C3B C4B . . 118.77(17) ?
F4B C4B C3B . . 120.16(17) ?
F4B C4B C5B . . 120.30(17) ?
C3B C4B C5B . . 119.52(17) ?
F5B C5B C4B . . 120.08(16) ?
F5B C5B C6B . . 120.56(17) ?
C4B C5B C6B . . 119.35(17) ?
F6B C6B C1B . . 120.76(16) ?
F6B C6B C5B . . 115.51(15) ?
C1B C6B C5B . . 123.73(17) ?
C8B C7B C12B . . 113.19(17) ?
C8B C7B B2 . . 124.23(17) ?
C12B C7B B2 . . 120.37(16) ?
F8B C8B C9B . . 114.97(18) ?
F8B C8B C7B . . 120.98(17) ?
C9B C8B C7B . . 124.0(2) ?
F9B C9B C10B . . 119.73(19) ?
F9B C9B C8B . . 120.3(2) ?
C10B C9B C8B . . 119.97(19) ?
F10B C10B C9B . . 119.7(2) ?
F10B C10B C11B . . 121.0(2) ?
C9B C10B C11B . . 119.21(19) ?
F11B C11B C10B . . 120.45(19) ?
F11B C11B C12B . . 120.5(2) ?
C10B C11B C12B . . 119.1(2) ?
F12B C12B C11B . . 116.13(18) ?
F12B C12B C7B . . 119.24(16) ?
C11B C12B C7B . . 124.56(19) ?
C14B C13B C18B . . 113.74(17) ?
C14B C13B B2 . . 127.12(16) ?
C18B C13B B2 . . 118.44(16) ?
F14B C14B C13B . . 121.30(17) ?
F14B C14B C15B . . 115.17(17) ?
C13B C14B C15B . . 123.49(18) ?
F15B C15B C16B . . 119.90(18) ?
F15B C15B C14B . . 119.97(19) ?
C16B C15B C14B . . 120.12(19) ?
F16B C16B C15B . . 120.61(19) ?
F16B C16B C17B . . 120.41(19) ?
C15B C16B C17B . . 118.97(18) ?
F17B C17B C16B . . 120.16(18) ?
F17B C17B C18B . . 120.66(18) ?
C16B C17B C18B . . 119.15(18) ?
F18B C18B C17B . . 116.70(17) ?
F18B C18B C13B . . 118.77(16) ?
C17B C18B C13B . . 124.51(18) ?
F1S C1S C6S . . 120.6(2) ?
F1S C1S C2S . . 118.80(19) ?
C6S C1S C2S . . 120.6(2) ?
F2S C2S C3S . . 120.4(2) ?
F2S C2S C1S . . 118.3(2) ?
C3S C2S C1S . . 121.3(2) ?
C2S C3S C4S . . 118.6(2) ?
C2S C3S H3S . . 120.7 ?
C4S C3S H3S . . 120.7 ?
C5S C4S C3S . . 120.2(2) ?
C5S C4S H4S . . 119.9 ?
C3S C4S H4S . . 119.9 ?
C4S C5S C6S . . 120.5(2) ?
C4S C5S H5S . . 119.7 ?
C6S C5S H5S . . 119.7 ?
C1S C6S C5S . . 118.8(2) ?
C1S C6S H6S . . 120.6 ?
C5S C6S H6S . . 120.6 ?
C12S C7S F7S . . 120.1(3) ?
C12S C7S C8S . . 121.1(3) ?
F7S C7S C8S . . 118.8(3) ?
F8S C8S C9S . . 119.9(2) ?
F8S C8S C7S . . 118.4(2) ?
C9S C8S C7S . . 121.7(3) ?
C8S C9S C10S . . 118.3(3) ?
C8S C9S H9S . . 120.9 ?
C10S C9S H9S . . 120.9 ?
C9S C10S C11S . . 119.4(3) ?
C9S C10S H10S . . 120.3 ?
C11S C10S H10S . . 120.3 ?
C12S C11S C10S . . 120.5(3) ?
C12S C11S H11S . . 119.7 ?
C10S C11S H11S . . 119.7 ?
C7S C12S C11S . . 119.0(3) ?
C7S C12S H12S . . 120.5 ?
C11S C12S H12S . . 120.5 ?
C12 N1 C1 . . 126.23(14) ?
C12 N1 C16 . . 117.40(14) ?
C1 N1 C16 . . 116.32(14) ?
C6 N2 C7 . . 125.55(14) ?
C6 N2 C21 . . 117.45(14) ?
C7 N2 C21 . . 117.00(14) ?
C19 N3 C15 . . 118.76(15) ?
C19 N3 B1 . . 124.04(14) ?
C15 N3 B1 . . 116.90(14) ?
C24 N4 C20 . . 118.82(15) ?
C24 N4 B2 . . 125.19(14) ?
C20 N4 B2 . . 115.78(14) ?

####################################################################### 
# 
# 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_I_CCDC5
_audit_block_doi                 10.5517/cc14c24q
_database_code_depnum_ccdc_archive 'CCDC 1053322'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C74 H28 B2 F30 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1628.63

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.0230(14)
_cell_length_b                   20.3398(14)
_cell_length_c                   16.3764(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.4960(10)
_cell_angle_gamma                90
_cell_volume                     6457.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.2614
_cell_measurement_theta_max      29.8993
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272

_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            93764
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_full        30.35
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_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.
;

_reflns_number_total             18736
_reflns_number_gt                12242
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1169
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_number_reflns         18736
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+6.4832P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 1.08616(11) 0.31462(10) 0.64449(13) 0.0181(4) Uani d . 1 . .
B B2 0.40792(10) 0.65807(10) 0.82585(13) 0.0162(4) Uani d . 1 . .
C C1 0.84479(10) 0.39665(9) 0.66740(12) 0.0203(4) Uani d . 1 . .
C C2 0.79230(9) 0.41732(9) 0.71193(12) 0.0185(4) Uani d . 1 . .
C C3 0.75680(10) 0.37013(9) 0.74414(12) 0.0213(4) Uani d . 1 . .
H H3 0.7663 0.3249 0.7379 0.026 Uiso calc R 1 . .
C C4 0.70656(10) 0.38855(9) 0.78629(12) 0.0203(4) Uani d . 1 . .
H H4 0.682 0.3557 0.8082 0.024 Uiso calc R 1 . .
C C5 0.69283(9) 0.45394(9) 0.79593(11) 0.0169(3) Uani d . 1 . .
C C6 0.63949(9) 0.47298(9) 0.84019(11) 0.0173(4) Uani d . 1 . .
C C7 0.66385(9) 0.59185(9) 0.81637(12) 0.0191(4) Uani d . 1 . .
C C8 0.71599(9) 0.57059(9) 0.77234(12) 0.0176(4) Uani d . 1 . .
C C9 0.75113(10) 0.61782(9) 0.73972(13) 0.0222(4) Uani d . 1 . .
H H9 0.7413 0.663 0.7455 0.027 Uiso calc R 1 . .
C C10 0.80138(10) 0.59958(9) 0.69803(13) 0.0220(4) Uani d . 1 . .
H H10 0.826 0.6324 0.6763 0.026 Uiso calc R 1 . .
C C11 0.81509(9) 0.53426(9) 0.68850(12) 0.0184(4) Uani d . 1 . .
C C12 0.86893(9) 0.51595(9) 0.64490(12) 0.0191(4) Uani d . 1 . .
C C13 0.77905(9) 0.48468(9) 0.72055(11) 0.0166(3) Uani d . 1 . .
C C14 0.72888(9) 0.50325(9) 0.76358(11) 0.0163(3) Uani d . 1 . .
C C15 0.98330(9) 0.39050(9) 0.63143(12) 0.0183(4) Uani d . 1 . .
H H15 0.9893 0.3815 0.6898 0.022 Uiso calc R 1 . .
C C16 0.92886(9) 0.42889(9) 0.59035(12) 0.0183(4) Uani d . 1 . .
C C17 0.92159(9) 0.44563(9) 0.50664(12) 0.0191(4) Uani d . 1 . .
H H17 0.8847 0.4729 0.4776 0.023 Uiso calc R 1 . .
C C18 0.96958(9) 0.42148(9) 0.46654(12) 0.0199(4) Uani d . 1 . .
H H18 0.9667 0.4329 0.4095 0.024 Uiso calc R 1 . .
C C19 1.02154(9) 0.38074(9) 0.50960(12) 0.0187(4) Uani d . 1 . .
H H19 1.0533 0.3632 0.4809 0.022 Uiso calc R 1 . .
C C20 0.52134(9) 0.59492(8) 0.84697(11) 0.0162(3) Uani d . 1 . .
H H20 0.5163 0.6037 0.7888 0.019 Uiso calc R 1 . .
C C21 0.57862(9) 0.56157(9) 0.89126(11) 0.0160(3) Uani d . 1 . .
C C22 0.58815(9) 0.55008(9) 0.97629(11) 0.0186(4) Uani d . 1 . .
H H22 0.6279 0.5276 1.0078 0.022 Uiso calc R 1 . .
C C23 0.53794(9) 0.57228(9) 1.01451(11) 0.0186(4) Uani d . 1 . .
H H23 0.5429 0.5654 1.0731 0.022 Uiso calc R 1 . .
C C24 0.48091(9) 0.60430(9) 0.96706(11) 0.0168(3) Uani d . 1 . .
H H24 0.4466 0.619 0.9937 0.02 Uiso calc R 1 . .
C C1A 1.03947(10) 0.26794(9) 0.69045(12) 0.0201(4) Uani d . 1 . .
C C2A 1.04452(10) 0.26258(10) 0.77617(13) 0.0239(4) Uani d . 1 . .
C C3A 0.99652(12) 0.23047(11) 0.80927(14) 0.0316(5) Uani d . 1 . .
C C4A 0.94089(12) 0.20036(11) 0.75671(15) 0.0331(5) Uani d . 1 . .
C C5A 0.93330(11) 0.20294(10) 0.67092(14) 0.0287(4) Uani d . 1 . .
C C6A 0.98179(10) 0.23635(10) 0.64033(12) 0.0228(4) Uani d . 1 . .
C C7A 1.12715(10) 0.27478(10) 0.58424(12) 0.0213(4) Uani d . 1 . .
C C8A 1.13243(10) 0.20690(10) 0.58002(13) 0.0245(4) Uani d . 1 . .
C C9A 1.17855(12) 0.17456(11) 0.54393(14) 0.0311(5) Uani d . 1 . .
C C10A 1.22223(11) 0.21032(13) 0.50853(14) 0.0351(5) Uani d . 1 . .
C C11A 1.21872(11) 0.27771(13) 0.50905(13) 0.0332(5) Uani d . 1 . .
C C12A 1.17242(10) 0.30812(10) 0.54652(12) 0.0245(4) Uani d . 1 . .
C C13A 1.14683(9) 0.35715(9) 0.70861(12) 0.0191(4) Uani d . 1 . .
C C14A 1.15492(9) 0.42478(9) 0.71374(12) 0.0197(4) Uani d . 1 . .
C C15A 1.21326(10) 0.45571(9) 0.76101(12) 0.0206(4) Uani d . 1 . .
C C16A 1.26896(10) 0.41870(10) 0.80221(12) 0.0220(4) Uani d . 1 . .
C C17A 1.26439(10) 0.35093(10) 0.79882(12) 0.0216(4) Uani d . 1 . .
C C18A 1.20370(10) 0.32272(9) 0.75524(12) 0.0203(4) Uani d . 1 . .
C C1B 0.44806(9) 0.71827(9) 0.79112(11) 0.0176(4) Uani d . 1 . .
C C2B 0.44415(10) 0.73498(9) 0.70780(12) 0.0202(4) Uani d . 1 . .
C C3B 0.48168(11) 0.78574(9) 0.68429(12) 0.0228(4) Uani d . 1 . .
C C4B 0.52651(11) 0.82177(9) 0.74469(13) 0.0256(4) Uani d . 1 . .
C C5B 0.53362(11) 0.80677(10) 0.82840(13) 0.0251(4) Uani d . 1 . .
C C6B 0.49495(10) 0.75633(9) 0.84907(12) 0.0202(4) Uani d . 1 . .
C C7B 0.35754(9) 0.68107(9) 0.88558(11) 0.0165(3) Uani d . 1 . .
C C8B 0.32269(9) 0.63378(9) 0.92028(11) 0.0176(4) Uani d . 1 . .
C C9B 0.27863(10) 0.64715(10) 0.97075(12) 0.0214(4) Uani d . 1 . .
C C10B 0.26692(10) 0.71149(10) 0.98917(13) 0.0244(4) Uani d . 1 . .
C C11B 0.29888(10) 0.76081(9) 0.95522(13) 0.0227(4) Uani d . 1 . .
C C12B 0.34238(10) 0.74501(9) 0.90486(12) 0.0201(4) Uani d . 1 . .
C C13B 0.36146(9) 0.61247(9) 0.74971(11) 0.0166(3) Uani d . 1 . .
C C14B 0.37271(9) 0.54802(9) 0.72804(12) 0.0183(4) Uani d . 1 . .
C C15B 0.33220(10) 0.51581(9) 0.65904(13) 0.0216(4) Uani d . 1 . .
C C16B 0.27603(10) 0.54712(10) 0.60854(12) 0.0218(4) Uani d . 1 . .
C C17B 0.25990(9) 0.60988(9) 0.62898(12) 0.0196(4) Uani d . 1 . .
C C18B 0.30263(9) 0.64089(9) 0.69730(12) 0.0183(4) Uani d . 1 . .
C C1S 0.42062(11) 0.41145(11) 0.40474(13) 0.0288(5) Uani d . 1 . .
C C2S 0.37445(11) 0.44995(12) 0.43467(13) 0.0315(5) Uani d . 1 . .
H H2S 0.3392 0.4294 0.455 0.038 Uiso calc R 1 . .
C C3S 0.37931(12) 0.51794(12) 0.43514(15) 0.0366(5) Uani d . 1 . .
H H3S 0.3472 0.5436 0.4555 0.044 Uiso calc R 1 . .
C C4S 0.43065(13) 0.54868(12) 0.40613(15) 0.0379(5) Uani d . 1 . .
H H4S 0.4338 0.5953 0.4063 0.045 Uiso calc R 1 . .
C C5S 0.47705(13) 0.51111(12) 0.37705(15) 0.0365(5) Uani d . 1 . .
H H5S 0.5125 0.5318 0.3572 0.044 Uiso calc R 1 . .
C C6S 0.47223(11) 0.44342(11) 0.37673(13) 0.0305(5) Uani d . 1 . .
H H6S 0.5048 0.4181 0.357 0.037 Uiso calc R 1 . .
C C7S 0.41540(14) 0.33770(12) 0.40274(16) 0.0401(6) Uani d . 1 . .
H H7X 0.381 0.3237 0.4324 0.06 Uiso calc R 1 . .
H H7Z 0.4603 0.3187 0.4304 0.06 Uiso calc R 1 . .
H H7Y 0.4015 0.3227 0.3441 0.06 Uiso calc R 1 . .
C C8S 0.04946(13) 0.55480(13) 0.09727(15) 0.0406(6) Uani d . 1 . .
C C9S -0.01156(14) 0.58593(13) 0.10230(17) 0.0443(6) Uani d . 1 . .
C C10S -0.05879(15) 0.55514(14) 0.13586(18) 0.0513(7) Uani d . 1 . .
H H10S -0.1005 0.5769 0.1372 0.062 Uiso calc R 1 . .
H H9S -0.0199 0.6287 0.0823 0.062 Uiso d R 1 . .
C C11S -0.04590(15) 0.49112(14) 0.16860(18) 0.0493(7) Uani d . 1 . .
H H11S -0.0786 0.4695 0.1924 0.059 Uiso calc R 1 . .
C C12S 0.01330(15) 0.46066(13) 0.16586(17) 0.0478(7) Uani d . 1 . .
H H12S 0.0228 0.4178 0.189 0.057 Uiso calc R 1 . .
C C13S 0.06164(13) 0.49249(12) 0.12841(15) 0.0380(5) Uani d . 1 . .
H H13S 0.1026 0.4702 0.1251 0.046 Uiso calc R 1 . .
C C14S 0.09952(15) 0.58809(17) 0.05809(18) 0.0581(8) Uani d . 1 . .
H H14X 0.1454 0.569 0.0801 0.087 Uiso calc R 1 . .
H H14Z 0.1009 0.6351 0.0715 0.087 Uiso calc R 1 . .
H H14Y 0.0853 0.5822 -0.0032 0.087 Uiso calc R 1 . .
F F2A 1.09735(6) 0.29096(6) 0.83350(7) 0.0296(3) Uani d . 1 . .
F F3A 1.00389(8) 0.23036(8) 0.89338(8) 0.0472(4) Uani d . 1 . .
F F4A 0.89400(8) 0.16899(8) 0.78828(10) 0.0518(4) Uani d . 1 . .
F F5A 0.87891(7) 0.17413(7) 0.61865(9) 0.0399(3) Uani d . 1 . .
F F6A 0.97096(6) 0.23903(6) 0.55560(7) 0.0290(3) Uani d . 1 . .
F F8A 1.09438(6) 0.16698(6) 0.61613(8) 0.0319(3) Uani d . 1 . .
F F9A 1.18211(7) 0.10866(7) 0.54433(9) 0.0432(4) Uani d . 1 . .
F F10A 1.26775(8) 0.17934(9) 0.47450(9) 0.0543(4) Uani d . 1 . .
F F11A 1.26092(7) 0.31376(8) 0.47441(9) 0.0475(4) Uani d . 1 . .
F F12A 1.17404(6) 0.37466(6) 0.54781(8) 0.0299(3) Uani d . 1 . .
F F14A 1.10531(6) 0.46565(5) 0.66976(7) 0.0248(2) Uani d . 1 . .
F F15A 1.21632(6) 0.52162(5) 0.76551(7) 0.0269(3) Uani d . 1 . .
F F16A 1.32740(6) 0.44745(6) 0.84490(7) 0.0291(3) Uani d . 1 . .
F F17A 1.31852(6) 0.31394(6) 0.83753(7) 0.0287(3) Uani d . 1 . .
F F18A 1.20074(6) 0.25622(5) 0.75626(8) 0.0267(3) Uani d . 1 . .
F F2B 0.40344(6) 0.70164(6) 0.64257(7) 0.0277(3) Uani d . 1 . .
F F3B 0.47476(7) 0.79869(6) 0.60216(7) 0.0320(3) Uani d . 1 . .
F F4B 0.56307(7) 0.87069(6) 0.72239(8) 0.0365(3) Uani d . 1 . .
F F5B 0.57761(7) 0.84103(6) 0.88838(8) 0.0375(3) Uani d . 1 . .
F F6B 0.50345(6) 0.74476(6) 0.93236(7) 0.0259(3) Uani d . 1 . .
F F8B 0.33314(6) 0.56948(5) 0.90633(7) 0.0211(2) Uani d . 1 . .
F F9B 0.24784(6) 0.59802(6) 1.00225(8) 0.0290(3) Uani d . 1 . .
F F10B 0.22501(7) 0.72569(6) 1.03874(8) 0.0354(3) Uani d . 1 . .
F F11B 0.28817(7) 0.82408(6) 0.97185(8) 0.0325(3) Uani d . 1 . .
F F12B 0.36979(6) 0.79702(5) 0.87343(8) 0.0270(3) Uani d . 1 . .
F F14B 0.42544(6) 0.51210(5) 0.77491(7) 0.0230(2) Uani d . 1 . .
F F15B 0.34643(6) 0.45359(6) 0.64157(8) 0.0312(3) Uani d . 1 . .
F F16B 0.23652(6) 0.51627(6) 0.54092(8) 0.0306(3) Uani d . 1 . .
F F17B 0.20357(6) 0.63979(6) 0.58239(7) 0.0253(2) Uani d . 1 . .
F F18B 0.28648(6) 0.70352(5) 0.71208(7) 0.0243(2) Uani d . 1 . .
N N1 0.87912(8) 0.44817(8) 0.63574(10) 0.0181(3) Uani d . 1 . .
N N2 0.62917(8) 0.54115(7) 0.84795(9) 0.0164(3) Uani d . 1 . .
N N3 1.02857(8) 0.36509(8) 0.59098(10) 0.0173(3) Uani d . 1 . .
N N4 0.47205(8) 0.61555(7) 0.88404(9) 0.0150(3) Uani d . 1 . .
O O1 0.85852(7) 0.33981(7) 0.65740(10) 0.0293(3) Uani d . 1 . .
O O2 0.60630(7) 0.43377(6) 0.86942(9) 0.0238(3) Uani d . 1 . .
O O3 0.65032(7) 0.64878(6) 0.82631(10) 0.0272(3) Uani d . 1 . .
O O4 0.90301(7) 0.55583(7) 0.61816(9) 0.0247(3) 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
B1 N3 . 1.626(3) ?
B1 C13A . 1.640(3) ?
B1 C1A . 1.641(3) ?
B1 C7A . 1.646(3) ?
B2 C7B . 1.639(3) ?
B2 N4 . 1.641(2) ?
B2 C1B . 1.642(3) ?
B2 C13B . 1.643(3) ?
C1 O1 . 1.209(2) ?
C1 N1 . 1.421(2) ?
C1 C2 . 1.482(3) ?
C2 C3 . 1.376(3) ?
C2 C13 . 1.409(2) ?
C3 C4 . 1.406(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.375(3) ?
C4 H4 . 0.95 ?
C5 C14 . 1.414(2) ?
C5 C6 . 1.484(2) ?
C6 O2 . 1.211(2) ?
C6 N2 . 1.412(2) ?
C7 O3 . 1.209(2) ?
C7 N2 . 1.412(2) ?
C7 C8 . 1.474(3) ?
C8 C9 . 1.375(3) ?
C8 C14 . 1.408(2) ?
C9 C10 . 1.400(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.373(3) ?
C10 H10 . 0.95 ?
C11 C13 . 1.415(2) ?
C11 C12 . 1.482(3) ?
C12 O4 . 1.210(2) ?
C12 N1 . 1.407(2) ?
C13 C14 . 1.415(2) ?
C15 N3 . 1.352(2) ?
C15 C16 . 1.373(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.384(3) ?
C16 N1 . 1.438(2) ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.378(3) ?
C18 H18 . 0.95 ?
C19 N3 . 1.343(2) ?
C19 H19 . 0.95 ?
C20 N4 . 1.349(2) ?
C20 C21 . 1.373(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.377(2) ?
C21 N2 . 1.435(2) ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.374(3) ?
C23 H23 . 0.95 ?
C24 N4 . 1.346(2) ?
C24 H24 . 0.95 ?
C1A C2A . 1.386(3) ?
C1A C6A . 1.395(3) ?
C2A F2A . 1.355(2) ?
C2A C3A . 1.380(3) ?
C3A F3A . 1.348(2) ?
C3A C4A . 1.370(3) ?
C4A F4A . 1.341(2) ?
C4A C5A . 1.376(3) ?
C5A F5A . 1.340(2) ?
C5A C6A . 1.378(3) ?
C6A F6A . 1.351(2) ?
C7A C8A . 1.388(3) ?
C7A C12A . 1.394(3) ?
C8A F8A . 1.347(2) ?
C8A C9A . 1.381(3) ?
C9A F9A . 1.342(3) ?
C9A C10A . 1.373(3) ?
C10A F10A . 1.339(2) ?
C10A C11A . 1.373(4) ?
C11A F11A . 1.347(3) ?
C11A C12A . 1.380(3) ?
C12A F12A . 1.354(2) ?
C13A C14A . 1.385(3) ?
C13A C18A . 1.391(3) ?
C14A F14A . 1.356(2) ?
C14A C15A . 1.381(3) ?
C15A F15A . 1.343(2) ?
C15A C16A . 1.374(3) ?
C16A F16A . 1.338(2) ?
C16A C17A . 1.382(3) ?
C17A F17A . 1.341(2) ?
C17A C18A . 1.372(3) ?
C18A F18A . 1.354(2) ?
C1B C2B . 1.389(3) ?
C1B C6B . 1.391(3) ?
C2B F2B . 1.353(2) ?
C2B C3B . 1.387(3) ?
C3B F3B . 1.343(2) ?
C3B C4B . 1.370(3) ?
C4B F4B . 1.339(2) ?
C4B C5B . 1.377(3) ?
C5B F5B . 1.339(2) ?
C5B C6B . 1.378(3) ?
C6B F6B . 1.352(2) ?
C7B C12B . 1.390(3) ?
C7B C8B . 1.391(2) ?
C8B F8B . 1.353(2) ?
C8B C9B . 1.379(3) ?
C9B F9B . 1.343(2) ?
C9B C10B . 1.376(3) ?
C10B F10B . 1.337(2) ?
C10B C11B . 1.380(3) ?
C11B F11B . 1.344(2) ?
C11B C12B . 1.379(3) ?
C12B F12B . 1.352(2) ?
C13B C14B . 1.391(3) ?
C13B C18B . 1.397(2) ?
C14B F14B . 1.354(2) ?
C14B C15B . 1.380(3) ?
C15B F15B . 1.344(2) ?
C15B C16B . 1.374(3) ?
C16B F16B . 1.344(2) ?
C16B C17B . 1.378(3) ?
C17B F17B . 1.339(2) ?
C17B C18B . 1.379(3) ?
C18B F18B . 1.351(2) ?
C1S C2S . 1.391(3) ?
C1S C6S . 1.392(3) ?
C1S C7S . 1.503(3) ?
C2S C3S . 1.386(3) ?
C2S H2S . 0.95 ?
C3S C4S . 1.385(4) ?
C3S H3S . 0.95 ?
C4S C5S . 1.377(3) ?
C4S H4S . 0.95 ?
C5S C6S . 1.380(3) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S H7X . 0.98 ?
C7S H7Z . 0.98 ?
C7S H7Y . 0.98 ?
C8S C13S . 1.365(4) ?
C8S C9S . 1.397(4) ?
C8S C14S . 1.482(4) ?
C9S C10S . 1.360(4) ?
C9S H9S . 0.9297 ?
C10S C11S . 1.407(4) ?
C10S H10S . 0.95 ?
C11S C12S . 1.348(4) ?
C11S H11S . 0.95 ?
C12S C13S . 1.425(4) ?
C12S H12S . 0.95 ?
C13S H13S . 0.95 ?
C14S H14X . 0.98 ?
C14S H14Z . 0.98 ?
C14S H14Y . 0.98 ?

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
N3 B1 C13A . . 108.89(15) ?
N3 B1 C1A . . 101.76(14) ?
C13A B1 C1A . . 115.30(16) ?
N3 B1 C7A . . 112.35(15) ?
C13A B1 C7A . . 104.05(15) ?
C1A B1 C7A . . 114.64(15) ?
C7B B2 N4 . . 108.23(14) ?
C7B B2 C1B . . 114.93(15) ?
N4 B2 C1B . . 102.37(14) ?
C7B B2 C13B . . 107.33(14) ?
N4 B2 C13B . . 110.81(14) ?
C1B B2 C13B . . 113.03(15) ?
O1 C1 N1 . . 120.59(17) ?
O1 C1 C2 . . 123.45(17) ?
N1 C1 C2 . . 115.96(16) ?
C3 C2 C13 . . 120.76(17) ?
C3 C2 C1 . . 119.27(17) ?
C13 C2 C1 . . 119.97(16) ?
C2 C3 C4 . . 120.29(17) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.14(17) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C14 . . 120.50(17) ?
C4 C5 C6 . . 119.83(16) ?
C14 C5 C6 . . 119.67(16) ?
O2 C6 N2 . . 120.26(16) ?
O2 C6 C5 . . 123.66(17) ?
N2 C6 C5 . . 116.08(15) ?
O3 C7 N2 . . 120.18(17) ?
O3 C7 C8 . . 123.82(17) ?
N2 C7 C8 . . 116.00(15) ?
C9 C8 C14 . . 121.03(17) ?
C9 C8 C7 . . 118.60(16) ?
C14 C8 C7 . . 120.36(16) ?
C8 C9 C10 . . 120.27(17) ?
C8 C9 H9 . . 119.9 ?
C10 C9 H9 . . 119.9 ?
C11 C10 C9 . . 120.02(17) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C13 . . 120.81(17) ?
C10 C11 C12 . . 119.21(17) ?
C13 C11 C12 . . 119.98(16) ?
O4 C12 N1 . . 120.54(17) ?
O4 C12 C11 . . 123.37(17) ?
N1 C12 C11 . . 116.09(16) ?
C2 C13 C14 . . 118.97(16) ?
C2 C13 C11 . . 121.95(16) ?
C14 C13 C11 . . 119.07(16) ?
C8 C14 C5 . . 121.89(16) ?
C8 C14 C13 . . 118.79(16) ?
C5 C14 C13 . . 119.33(16) ?
N3 C15 C16 . . 121.67(17) ?
N3 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C17 . . 119.93(17) ?
C15 C16 N1 . . 118.01(16) ?
C17 C16 N1 . . 122.01(16) ?
C18 C17 C16 . . 118.01(17) ?
C18 C17 H17 . . 121.0 ?
C16 C17 H17 . . 121.0 ?
C19 C18 C17 . . 119.73(17) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
N3 C19 C18 . . 121.91(17) ?
N3 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
N4 C20 C21 . . 121.65(16) ?
N4 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C20 C21 C22 . . 120.26(16) ?
C20 C21 N2 . . 118.75(16) ?
C22 C21 N2 . . 120.95(16) ?
C21 C22 C23 . . 117.95(17) ?
C21 C22 H22 . . 121.0 ?
C23 C22 H22 . . 121.0 ?
C24 C23 C22 . . 119.54(17) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
N4 C24 C23 . . 122.19(17) ?
N4 C24 H24 . . 118.9 ?
C23 C24 H24 . . 118.9 ?
C2A C1A C6A . . 113.54(18) ?
C2A C1A B1 . . 127.18(17) ?
C6A C1A B1 . . 118.64(16) ?
F2A C2A C3A . . 115.41(18) ?
F2A C2A C1A . . 120.96(18) ?
C3A C2A C1A . . 123.6(2) ?
F3A C3A C4A . . 120.3(2) ?
F3A C3A C2A . . 119.5(2) ?
C4A C3A C2A . . 120.1(2) ?
F4A C4A C3A . . 120.5(2) ?
F4A C4A C5A . . 120.2(2) ?
C3A C4A C5A . . 119.29(19) ?
F5A C5A C4A . . 120.00(19) ?
F5A C5A C6A . . 121.2(2) ?
C4A C5A C6A . . 118.8(2) ?
F6A C6A C5A . . 116.53(18) ?
F6A C6A C1A . . 118.83(17) ?
C5A C6A C1A . . 124.62(19) ?
C8A C7A C12A . . 113.32(18) ?
C8A C7A B1 . . 125.11(17) ?
C12A C7A B1 . . 120.22(17) ?
F8A C8A C9A . . 114.38(19) ?
F8A C8A C7A . . 121.29(17) ?
C9A C8A C7A . . 124.2(2) ?
F9A C9A C10A . . 119.51(19) ?
F9A C9A C8A . . 120.9(2) ?
C10A C9A C8A . . 119.6(2) ?
F10A C10A C9A . . 119.9(2) ?
F10A C10A C11A . . 120.9(2) ?
C9A C10A C11A . . 119.17(19) ?
F11A C11A C10A . . 120.2(2) ?
F11A C11A C12A . . 120.4(2) ?
C10A C11A C12A . . 119.4(2) ?
F12A C12A C11A . . 116.04(19) ?
F12A C12A C7A . . 119.67(18) ?
C11A C12A C7A . . 124.3(2) ?
C14A C13A C18A . . 113.54(17) ?
C14A C13A B1 . . 128.28(16) ?
C18A C13A B1 . . 117.35(16) ?
F14A C14A C15A . . 115.02(16) ?
F14A C14A C13A . . 121.17(17) ?
C15A C14A C13A . . 123.79(17) ?
F15A C15A C16A . . 119.96(17) ?
F15A C15A C14A . . 120.40(17) ?
C16A C15A C14A . . 119.63(17) ?
F16A C16A C15A . . 120.88(18) ?
F16A C16A C17A . . 119.83(17) ?
C15A C16A C17A . . 119.29(18) ?
F17A C17A C18A . . 121.15(18) ?
F17A C17A C16A . . 120.21(17) ?
C18A C17A C16A . . 118.64(17) ?
F18A C18A C17A . . 116.56(16) ?
F18A C18A C13A . . 118.51(17) ?
C17A C18A C13A . . 124.90(17) ?
C2B C1B C6B . . 113.35(17) ?
C2B C1B B2 . . 127.61(16) ?
C6B C1B B2 . . 118.94(16) ?
F2B C2B C3B . . 114.54(16) ?
F2B C2B C1B . . 121.85(17) ?
C3B C2B C1B . . 123.60(18) ?
F3B C3B C4B . . 120.18(17) ?
F3B C3B C2B . . 119.78(18) ?
C4B C3B C2B . . 120.03(18) ?
F4B C4B C3B . . 120.31(18) ?
F4B C4B C5B . . 120.60(19) ?
C3B C4B C5B . . 119.09(18) ?
F5B C5B C4B . . 120.01(18) ?
F5B C5B C6B . . 120.95(18) ?
C4B C5B C6B . . 119.03(18) ?
F6B C6B C5B . . 116.16(17) ?
F6B C6B C1B . . 118.96(16) ?
C5B C6B C1B . . 124.87(18) ?
C12B C7B C8B . . 113.20(16) ?
C12B C7B B2 . . 127.21(16) ?
C8B C7B B2 . . 119.55(16) ?
F8B C8B C9B . . 116.18(16) ?
F8B C8B C7B . . 119.01(16) ?
C9B C8B C7B . . 124.78(17) ?
F9B C9B C10B . . 120.23(17) ?
F9B C9B C8B . . 120.51(17) ?
C10B C9B C8B . . 119.26(17) ?
F10B C10B C9B . . 120.38(18) ?
F10B C10B C11B . . 120.84(18) ?
C9B C10B C11B . . 118.78(17) ?
F11B C11B C12B . . 120.07(18) ?
F11B C11B C10B . . 120.07(17) ?
C12B C11B C10B . . 119.85(18) ?
F12B C12B C11B . . 115.01(16) ?
F12B C12B C7B . . 120.88(16) ?
C11B C12B C7B . . 124.10(17) ?
C14B C13B C18B . . 113.49(16) ?
C14B C13B B2 . . 128.94(16) ?
C18B C13B B2 . . 117.56(16) ?
F14B C14B C15B . . 115.03(16) ?
F14B C14B C13B . . 121.15(16) ?
C15B C14B C13B . . 123.82(17) ?
F15B C15B C16B . . 119.57(17) ?
F15B C15B C14B . . 120.59(17) ?
C16B C15B C14B . . 119.83(17) ?
F16B C16B C15B . . 120.24(17) ?
F16B C16B C17B . . 120.46(17) ?
C15B C16B C17B . . 119.28(17) ?
F17B C17B C16B . . 119.82(17) ?
F17B C17B C18B . . 121.16(17) ?
C16B C17B C18B . . 119.02(17) ?
F18B C18B C17B . . 116.67(16) ?
F18B C18B C13B . . 118.87(16) ?
C17B C18B C13B . . 124.44(17) ?
C2S C1S C6S . . 117.8(2) ?
C2S C1S C7S . . 121.4(2) ?
C6S C1S C7S . . 120.8(2) ?
C3S C2S C1S . . 120.8(2) ?
C3S C2S H2S . . 119.6 ?
C1S C2S H2S . . 119.6 ?
C4S C3S C2S . . 120.4(2) ?
C4S C3S H3S . . 119.8 ?
C2S C3S H3S . . 119.8 ?
C5S C4S C3S . . 119.4(2) ?
C5S C4S H4S . . 120.3 ?
C3S C4S H4S . . 120.3 ?
C4S C5S C6S . . 120.2(2) ?
C4S C5S H5S . . 119.9 ?
C6S C5S H5S . . 119.9 ?
C5S C6S C1S . . 121.4(2) ?
C5S C6S H6S . . 119.3 ?
C1S C6S H6S . . 119.3 ?
C1S C7S H7X . . 109.5 ?
C1S C7S H7Z . . 109.5 ?
H7X C7S H7Z . . 109.5 ?
C1S C7S H7Y . . 109.5 ?
H7X C7S H7Y . . 109.5 ?
H7Z C7S H7Y . . 109.5 ?
C13S C8S C9S . . 118.4(2) ?
C13S C8S C14S . . 120.6(3) ?
C9S C8S C14S . . 121.0(3) ?
C10S C9S C8S . . 121.5(3) ?
C10S C9S H9S . . 119.5 ?
C8S C9S H9S . . 119.0 ?
C9S C10S C11S . . 120.0(3) ?
C9S C10S H10S . . 120.0 ?
C11S C10S H10S . . 120.0 ?
C12S C11S C10S . . 119.4(3) ?
C12S C11S H11S . . 120.3 ?
C10S C11S H11S . . 120.3 ?
C11S C12S C13S . . 120.2(3) ?
C11S C12S H12S . . 119.9 ?
C13S C12S H12S . . 119.9 ?
C8S C13S C12S . . 120.4(2) ?
C8S C13S H13S . . 119.8 ?
C12S C13S H13S . . 119.8 ?
C8S C14S H14X . . 109.5 ?
C8S C14S H14Z . . 109.5 ?
H14X C14S H14Z . . 109.5 ?
C8S C14S H14Y . . 109.5 ?
H14X C14S H14Y . . 109.5 ?
H14Z C14S H14Y . . 109.5 ?
C12 N1 C1 . . 125.99(15) ?
C12 N1 C16 . . 117.37(15) ?
C1 N1 C16 . . 116.64(15) ?
C7 N2 C6 . . 126.00(15) ?
C7 N2 C21 . . 116.24(14) ?
C6 N2 C21 . . 117.76(14) ?
C19 N3 C15 . . 118.62(16) ?
C19 N3 B1 . . 124.64(15) ?
C15 N3 B1 . . 116.68(15) ?
C24 N4 C20 . . 118.39(15) ?
C24 N4 B2 . . 124.21(15) ?
C20 N4 B2 . . 117.21(14) ?

####################################################################### 
# 
# 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_I_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1474119'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C7 H7 F)'
_chemical_formula_sum            'C74 H26 B2 F32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1664.61

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.0647(16)
_cell_length_b                   20.4856(16)
_cell_length_c                   16.4295(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.9420(10)
_cell_angle_gamma                90
_cell_volume                     6524.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9207
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.12
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            88211
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_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.
;

_reflns_number_total             16180
_reflns_number_gt                11830
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1542
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         16180
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+5.9882P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 1.09147(12) 0.34029(11) 0.16816(14) 0.0145(4) Uani d . . . 1 . .
B B2 0.41635(12) 0.68064(12) 0.35762(15) 0.0168(4) Uani d . . . 1 . .
C C1 0.86281(10) 0.52444(10) 0.16108(13) 0.0157(4) Uani d . . . 1 . .
C C2 0.80984(10) 0.54328(10) 0.20558(13) 0.0152(4) Uani d . . . 1 . .
C C3 0.79823(11) 0.60829(10) 0.21818(14) 0.0186(4) Uani d . . . 1 . .
H H3 0.8241 0.6408 0.1986 0.022 Uiso calc U . R 1 . .
C C4 0.74829(11) 0.62677(10) 0.25993(14) 0.0189(4) Uani d . . . 1 . .
H H4 0.7402 0.6717 0.268 0.023 Uiso calc U . R 1 . .
C C5 0.71080(10) 0.57970(10) 0.28938(13) 0.0165(4) Uani d . . . 1 . .
C C6 0.65904(11) 0.60025(10) 0.33387(14) 0.0184(4) Uani d . . . 1 . .
C C7 0.63062(11) 0.48216(10) 0.34994(13) 0.0175(4) Uani d . . . 1 . .
C C8 0.68347(10) 0.46389(10) 0.30532(13) 0.0165(4) Uani d . . . 1 . .
C C9 0.69429(12) 0.39900(10) 0.29156(15) 0.0213(4) Uani d . . . 1 . .
H H9 0.668 0.3665 0.3105 0.026 Uiso calc U . R 1 . .
C C10 0.74405(12) 0.38074(10) 0.24968(15) 0.0219(4) Uani d . . . 1 . .
H H10 0.7516 0.3358 0.2407 0.026 Uiso calc U . R 1 . .
C C11 0.78192(11) 0.42750(10) 0.22158(13) 0.0172(4) Uani d . . . 1 . .
C C12 0.83412(11) 0.40679(10) 0.17822(13) 0.0185(4) Uani d . . . 1 . .
C C13 0.77166(10) 0.49461(9) 0.23425(12) 0.0144(4) Uani d . . . 1 . .
C C14 0.72158(10) 0.51286(9) 0.27709(12) 0.0143(4) Uani d . . . 1 . .
C C15 0.97815(10) 0.40228(10) 0.14952(12) 0.0146(4) Uani d . . . 1 . .
H H15 0.9836 0.3922 0.2073 0.018 Uiso calc U . R 1 . .
C C16 0.92120(10) 0.43671(9) 0.10673(12) 0.0148(4) Uani d . . . 1 . .
C C17 0.91091(11) 0.45003(10) 0.02184(13) 0.0172(4) Uani d . . . 1 . .
H H17 0.8714 0.4734 -0.0085 0.021 Uiso calc U . R 1 . .
C C18 0.96009(11) 0.42824(10) -0.01749(13) 0.0176(4) Uani d . . . 1 . .
H H18 0.9545 0.4361 -0.0759 0.021 Uiso calc U . R 1 . .
C C19 1.01710(11) 0.39513(10) 0.02854(12) 0.0159(4) Uani d . . . 1 . .
H H19 1.0508 0.3808 0.0012 0.019 Uiso calc U . R 1 . .
C C20 0.51964(10) 0.60681(10) 0.36871(13) 0.0165(4) Uani d . . . 1 . .
H H20 0.5137 0.6172 0.3109 0.02 Uiso calc U . R 1 . .
C C21 0.57422(10) 0.56828(10) 0.40886(13) 0.0170(4) Uani d . . . 1 . .
C C22 0.58192(11) 0.55055(10) 0.49203(13) 0.0182(4) Uani d . . . 1 . .
H H22 0.6189 0.5232 0.5203 0.022 Uiso calc U . R 1 . .
C C23 0.53444(11) 0.57371(10) 0.53289(13) 0.0180(4) Uani d . . . 1 . .
H H23 0.5382 0.5621 0.5899 0.022 Uiso calc U . R 1 . .
C C24 0.48168(11) 0.61374(10) 0.49052(13) 0.0167(4) Uani d . . . 1 . .
H H24 0.4497 0.6301 0.5193 0.02 Uiso calc U . R 1 . .
C C1A 1.14009(10) 0.31686(10) 0.10749(13) 0.0164(4) Uani d . . . 1 . .
C C2A 1.15483(11) 0.25318(10) 0.08856(14) 0.0197(4) Uani d . . . 1 . .
C C3A 1.19751(12) 0.23685(11) 0.03780(14) 0.0218(4) Uani d . . . 1 . .
C C4A 1.22943(12) 0.28530(12) 0.00367(14) 0.0234(5) Uani d . . . 1 . .
C C5A 1.21845(11) 0.34924(11) 0.02188(14) 0.0207(4) Uani d . . . 1 . .
C C6A 1.17519(11) 0.36332(10) 0.07252(13) 0.0175(4) Uani d . . . 1 . .
C C7A 1.05223(11) 0.28082(10) 0.20471(13) 0.0161(4) Uani d . . . 1 . .
C C8A 1.05858(11) 0.26425(10) 0.28851(13) 0.0183(4) Uani d . . . 1 . .
C C9A 1.02134(12) 0.21514(11) 0.31375(14) 0.0223(4) Uani d . . . 1 . .
C C10A 0.97495(13) 0.17910(11) 0.25469(16) 0.0271(5) Uani d . . . 1 . .
C C11A 0.96593(13) 0.19366(11) 0.17057(15) 0.0269(5) Uani d . . . 1 . .
C C12A 1.00387(12) 0.24314(10) 0.14808(13) 0.0205(4) Uani d . . . 1 . .
C C13A 1.13880(10) 0.38650(10) 0.24321(12) 0.0157(4) Uani d . . . 1 . .
C C14A 1.19836(11) 0.35892(10) 0.29507(13) 0.0177(4) Uani d . . . 1 . .
C C15A 1.24090(11) 0.38990(11) 0.36362(13) 0.0197(4) Uani d . . . 1 . .
C C16A 1.22395(11) 0.45223(11) 0.38401(14) 0.0221(4) Uani d . . . 1 . .
C C17A 1.16759(12) 0.48291(11) 0.33334(14) 0.0225(4) Uani d . . . 1 . .
C C18A 1.12731(11) 0.45017(10) 0.26398(13) 0.0179(4) Uani d . . . 1 . .
C C1B 0.37512(11) 0.71625(11) 0.42041(14) 0.0211(4) Uani d . . . 1 . .
C C2B 0.33024(12) 0.68033(12) 0.45513(14) 0.0258(5) Uani d . . . 1 . .
C C3B 0.28406(13) 0.70809(16) 0.49503(16) 0.0354(6) Uani d . . . 1 . .
C C4B 0.28101(15) 0.77452(16) 0.50102(17) 0.0383(6) Uani d . . . 1 . .
C C5B 0.32417(15) 0.81249(14) 0.46882(17) 0.0351(6) Uani d . . . 1 . .
C C6B 0.36990(13) 0.78326(12) 0.43026(15) 0.0275(5) Uani d . . . 1 . .
C C7B 0.35628(11) 0.63931(10) 0.29059(13) 0.0182(4) Uani d . . . 1 . .
C C8B 0.35064(11) 0.57237(10) 0.27972(13) 0.0188(4) Uani d . . . 1 . .
C C9B 0.29222(12) 0.54141(11) 0.23258(14) 0.0215(4) Uani d . . . 1 . .
C C10B 0.23460(11) 0.57775(12) 0.19586(14) 0.0225(5) Uani d . . . 1 . .
C C11B 0.23699(11) 0.64463(11) 0.20407(14) 0.0219(4) Uani d . . . 1 . .
C C12B 0.29715(12) 0.67319(11) 0.24879(14) 0.0211(4) Uani d . . . 1 . .
C C13B 0.46180(11) 0.73005(10) 0.31541(13) 0.0186(4) Uani d . . . 1 . .
C C14B 0.52075(12) 0.75907(11) 0.36656(14) 0.0223(5) Uani d . . . 1 . .
C C15B 0.56835(13) 0.79466(12) 0.33767(16) 0.0285(5) Uani d . . . 1 . .
C C16B 0.55746(14) 0.80386(12) 0.25173(17) 0.0321(6) Uani d . . . 1 . .
C C17B 0.49983(14) 0.77716(12) 0.19845(15) 0.0296(5) Uani d . . . 1 . .
C C18B 0.45347(12) 0.74165(11) 0.22984(14) 0.0225(5) Uani d . . . 1 . .
C C1S 0.91517(15) 0.41477(14) 0.40625(16) 0.0346(6) Uani d . . . 1 . .
C C2S 0.86987(15) 0.45339(15) 0.43824(17) 0.0374(6) Uani d . . . 1 . .
H H2S 0.8341 0.4336 0.4578 0.045 Uiso calc U . R 1 . .
C C3S 0.87794(15) 0.52076(16) 0.44100(18) 0.0421(7) Uani d . . . 1 . .
H H3S 0.8469 0.5467 0.4622 0.051 Uiso calc U . R 1 . .
C C4S 0.92989(18) 0.55114(15) 0.41373(19) 0.0470(8) Uani d . . . 1 . .
H H4S 0.9348 0.5973 0.4168 0.056 Uiso calc U . R 1 . .
C C5S 0.97405(17) 0.51389(15) 0.38222(17) 0.0419(7) Uani d . . . 1 . .
H H5S 1.0095 0.5338 0.3622 0.05 Uiso calc U . R 1 . .
C C6S 0.96623(13) 0.44680(13) 0.37991(14) 0.0287(5) Uani d . . . 1 . .
C C7S 0.90982(18) 0.34202(15) 0.4012(2) 0.0452(7) Uani d . . . 1 . .
H H7Z 0.8984 0.3284 0.342 0.068 Uiso calc U . R 1 . .
H H7Y 0.8736 0.3273 0.4271 0.068 Uiso calc U . R 1 . .
H H7X 0.954 0.3226 0.4311 0.068 Uiso calc U . R 1 . .
C C8S 0.47552(15) 0.49331(14) 0.86914(16) 0.0362(6) Uani d . . . 1 . .
C C9S 0.41871(16) 0.50767(15) 0.90152(19) 0.0408(7) Uani d . . . 1 . .
H H9S 0.4039 0.5517 0.9021 0.049 Uiso calc U . R 1 . .
C C10S 0.38408(16) 0.45951(16) 0.93238(19) 0.0438(7) Uani d . . . 1 . .
H H10S 0.3456 0.4706 0.9533 0.053 Uiso calc U . R 1 . .
C C11S 0.4048(2) 0.39551(17) 0.9331(2) 0.0572(9) Uani d . . . 1 . .
H H11S 0.3811 0.3626 0.9552 0.069 Uiso calc U . R 1 . .
C C12S 0.4594(3) 0.37945(16) 0.9023(2) 0.0663(12) Uani d . . . 1 . .
H H12S 0.4743 0.3354 0.9025 0.08 Uiso calc U . R 1 . .
C C13S 0.49268(19) 0.42833(16) 0.87090(18) 0.0456(7) Uani d . . . 1 . .
C C14S 0.51366(19) 0.54421(17) 0.8356(2) 0.0540(8) Uani d . . . 1 . .
H H14Z 0.5612 0.5464 0.8705 0.081 Uiso calc U . R 1 . .
H H14X 0.4911 0.5866 0.8364 0.081 Uiso calc U . R 1 . .
H H14Y 0.5138 0.5333 0.7775 0.081 Uiso calc U . R 1 . .
F F2A 1.12734(7) 0.20187(6) 0.12024(9) 0.0260(3) Uani d . . . 1 . .
F F3A 1.20786(8) 0.17390(7) 0.02164(9) 0.0307(3) Uani d . . . 1 . .
F F4A 1.27053(8) 0.27100(8) -0.04619(10) 0.0346(3) Uani d . . . 1 . .
F F5A 1.24952(7) 0.39765(7) -0.00987(9) 0.0286(3) Uani d . . . 1 . .
F F6A 1.16576(7) 0.42735(6) 0.08653(8) 0.0205(3) Uani d . . . 1 . .
F F8A 1.10190(7) 0.29649(6) 0.35248(8) 0.0248(3) Uani d . . . 1 . .
F F9A 1.03013(8) 0.20250(7) 0.39614(8) 0.0307(3) Uani d . . . 1 . .
F F10A 0.93922(9) 0.13081(8) 0.27840(10) 0.0389(4) Uani d . . . 1 . .
F F11A 0.92079(9) 0.15925(8) 0.11151(10) 0.0432(4) Uani d . . . 1 . .
F F12A 0.99340(8) 0.25437(7) 0.06460(8) 0.0269(3) Uani d . . . 1 . .
F F14A 1.21523(7) 0.29692(6) 0.28074(8) 0.0235(3) Uani d . . . 1 . .
F F15A 1.29749(7) 0.36087(7) 0.41082(9) 0.0264(3) Uani d . . . 1 . .
F F16A 1.26245(7) 0.48280(7) 0.45256(9) 0.0327(3) Uani d . . . 1 . .
F F17A 1.15215(7) 0.54400(7) 0.35093(10) 0.0330(3) Uani d . . . 1 . .
F F18A 1.07411(7) 0.48562(6) 0.21726(8) 0.0235(3) Uani d . . . 1 . .
F F2B 0.32924(7) 0.61445(7) 0.44862(9) 0.0314(3) Uani d . . . 1 . .
F F3B 0.24281(9) 0.66943(10) 0.52666(11) 0.0503(5) Uani d . . . 1 . .
F F4B 0.23589(10) 0.80243(11) 0.53796(12) 0.0598(6) Uani d . . . 1 . .
F F5B 0.32071(10) 0.87779(9) 0.47428(12) 0.0506(5) Uani d . . . 1 . .
F F6B 0.40793(8) 0.82522(7) 0.39791(10) 0.0347(3) Uani d . . . 1 . .
F F8B 0.40292(7) 0.53193(6) 0.31804(8) 0.0243(3) Uani d . . . 1 . .
F F9B 0.29088(8) 0.47620(6) 0.22416(9) 0.0298(3) Uani d . . . 1 . .
F F10B 0.17650(7) 0.54855(7) 0.15299(9) 0.0318(3) Uani d . . . 1 . .
F F11B 0.18118(7) 0.68052(7) 0.16920(9) 0.0292(3) Uani d . . . 1 . .
F F12B 0.29727(7) 0.73909(6) 0.25300(9) 0.0287(3) Uani d . . . 1 . .
F F14B 0.53400(7) 0.75150(7) 0.45090(8) 0.0275(3) Uani d . . . 1 . .
F F15B 0.62423(8) 0.82022(8) 0.39080(10) 0.0390(4) Uani d . . . 1 . .
F F16B 0.60265(10) 0.83808(9) 0.22176(12) 0.0496(5) Uani d . . . 1 . .
F F17B 0.48904(10) 0.78470(8) 0.11471(9) 0.0426(4) Uani d . . . 1 . .
F F18B 0.39917(7) 0.71738(7) 0.17145(8) 0.0291(3) Uani d . . . 1 . .
F F6S 1.01240(9) 0.41159(9) 0.35070(10) 0.0456(4) Uani d . . . 1 . .
F F13S 0.54614(14) 0.41077(12) 0.84007(14) 0.0791(8) Uani d . . . 1 . .
N N1 0.87132(9) 0.45677(8) 0.15082(11) 0.0148(3) Uani d . . . 1 . .
N N2 0.62321(9) 0.54915(8) 0.36301(11) 0.0165(3) Uani d . . . 1 . .
N N3 1.02661(8) 0.38238(8) 0.11123(10) 0.0134(3) Uani d . . . 1 . .
N N4 0.47430(9) 0.63024(8) 0.40947(11) 0.0154(3) Uani d . . . 1 . .
O O1 0.89735(8) 0.56342(7) 0.13452(10) 0.0221(3) Uani d . . . 1 . .
O O2 0.84566(9) 0.34996(8) 0.16537(12) 0.0290(4) Uani d . . . 1 . .
O O3 0.59522(8) 0.44266(8) 0.37428(10) 0.0239(3) Uani d . . . 1 . .
O O4 0.64655(9) 0.65674(8) 0.34601(11) 0.0275(4) 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
B1 C1A . 1.636(3) ?
B1 N3 . 1.638(3) ?
B1 C7A . 1.646(3) ?
B1 C13A . 1.648(3) ?
B2 N4 . 1.623(3) ?
B2 C13B . 1.632(3) ?
B2 C7B . 1.643(3) ?
B2 C1B . 1.649(3) ?
C1 O1 . 1.210(2) ?
C1 N1 . 1.412(3) ?
C1 C2 . 1.488(3) ?
C2 C3 . 1.377(3) ?
C2 C13 . 1.410(3) ?
C3 C4 . 1.404(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.95 ?
C5 C14 . 1.409(3) ?
C5 C6 . 1.477(3) ?
C6 O4 . 1.211(3) ?
C6 N2 . 1.421(3) ?
C7 O3 . 1.211(3) ?
C7 N2 . 1.403(3) ?
C7 C8 . 1.484(3) ?
C8 C9 . 1.375(3) ?
C8 C14 . 1.410(3) ?
C9 C10 . 1.401(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.375(3) ?
C10 H10 . 0.95 ?
C11 C13 . 1.413(3) ?
C11 C12 . 1.473(3) ?
C12 O2 . 1.216(3) ?
C12 N1 . 1.408(3) ?
C13 C14 . 1.418(3) ?
C15 N3 . 1.350(3) ?
C15 C16 . 1.372(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.383(3) ?
C16 N1 . 1.439(3) ?
C17 C18 . 1.385(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.377(3) ?
C18 H18 . 0.95 ?
C19 N3 . 1.348(3) ?
C19 H19 . 0.95 ?
C20 N4 . 1.349(3) ?
C20 C21 . 1.373(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.384(3) ?
C21 N2 . 1.438(3) ?
C22 C23 . 1.383(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.378(3) ?
C23 H23 . 0.95 ?
C24 N4 . 1.345(3) ?
C24 H24 . 0.95 ?
C1A C2A . 1.390(3) ?
C1A C6A . 1.393(3) ?
C2A F2A . 1.352(2) ?
C2A C3A . 1.382(3) ?
C3A F3A . 1.344(2) ?
C3A C4A . 1.376(3) ?
C4A F4A . 1.336(3) ?
C4A C5A . 1.374(3) ?
C5A F5A . 1.346(2) ?
C5A C6A . 1.379(3) ?
C6A F6A . 1.353(2) ?
C7A C8A . 1.392(3) ?
C7A C12A . 1.392(3) ?
C8A F8A . 1.351(2) ?
C8A C9A . 1.379(3) ?
C9A F9A . 1.344(2) ?
C9A C10A . 1.374(3) ?
C10A F10A . 1.337(3) ?
C10A C11A . 1.379(3) ?
C11A F11A . 1.344(3) ?
C11A C12A . 1.374(3) ?
C12A F12A . 1.353(2) ?
C13A C18A . 1.383(3) ?
C13A C14A . 1.396(3) ?
C14A F14A . 1.351(2) ?
C14A C15A . 1.380(3) ?
C15A F15A . 1.338(2) ?
C15A C16A . 1.385(3) ?
C16A F16A . 1.345(2) ?
C16A C17A . 1.372(3) ?
C17A F17A . 1.339(3) ?
C17A C18A . 1.388(3) ?
C18A F18A . 1.354(2) ?
C1B C6B . 1.390(3) ?
C1B C2B . 1.394(3) ?
C2B F2B . 1.353(3) ?
C2B C3B . 1.388(4) ?
C3B F3B . 1.343(3) ?
C3B C4B . 1.367(4) ?
C4B F4B . 1.341(3) ?
C4B C5B . 1.368(4) ?
C5B F5B . 1.344(3) ?
C5B C6B . 1.379(4) ?
C6B F6B . 1.346(3) ?
C7B C8B . 1.384(3) ?
C7B C12B . 1.393(3) ?
C8B F8B . 1.357(2) ?
C8B C9B . 1.381(3) ?
C9B F9B . 1.343(3) ?
C9B C10B . 1.377(3) ?
C10B F10B . 1.338(3) ?
C10B C11B . 1.376(3) ?
C11B F11B . 1.339(2) ?
C11B C12B . 1.372(3) ?
C12B F12B . 1.352(3) ?
C13B C18B . 1.393(3) ?
C13B C14B . 1.395(3) ?
C14B F14B . 1.351(3) ?
C14B C15B . 1.379(3) ?
C15B F15B . 1.337(3) ?
C15B C16B . 1.385(4) ?
C16B F16B . 1.336(3) ?
C16B C17B . 1.371(4) ?
C17B F17B . 1.345(3) ?
C17B C18B . 1.381(3) ?
C18B F18B . 1.347(3) ?
C1S C6S . 1.377(4) ?
C1S C2S . 1.405(4) ?
C1S C7S . 1.495(4) ?
C2S C3S . 1.389(4) ?
C2S H2S . 0.95 ?
C3S C4S . 1.384(5) ?
C3S H3S . 0.95 ?
C4S C5S . 1.368(5) ?
C4S H4S . 0.95 ?
C5S C6S . 1.383(4) ?
C5S H5S . 0.95 ?
C6S F6S . 1.356(3) ?
C7S H7Z . 0.98 ?
C7S H7Y . 0.98 ?
C7S H7X . 0.98 ?
C8S C13S . 1.373(4) ?
C8S C9S . 1.408(4) ?
C8S C14S . 1.482(4) ?
C9S C10S . 1.376(4) ?
C9S H9S . 0.95 ?
C10S C11S . 1.374(5) ?
C10S H10S . 0.95 ?
C11S C12S . 1.361(6) ?
C11S H11S . 0.95 ?
C12S C13S . 1.375(5) ?
C12S H12S . 0.95 ?
C13S F13S . 1.348(4) ?
C14S H14Z . 0.98 ?
C14S H14X . 0.98 ?
C14S H14Y . 0.98 ?

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
C1A B1 N3 . . 108.50(15) ?
C1A B1 C7A . . 114.94(17) ?
N3 B1 C7A . . 102.33(15) ?
C1A B1 C13A . . 107.77(17) ?
N3 B1 C13A . . 110.15(16) ?
C7A B1 C13A . . 112.95(16) ?
N4 B2 C13B . . 102.38(16) ?
N4 B2 C7B . . 109.06(17) ?
C13B B2 C7B . . 115.38(17) ?
N4 B2 C1B . . 111.11(17) ?
C13B B2 C1B . . 114.64(18) ?
C7B B2 C1B . . 104.34(17) ?
O1 C1 N1 . . 120.43(19) ?
O1 C1 C2 . . 123.66(19) ?
N1 C1 C2 . . 115.91(17) ?
C3 C2 C13 . . 120.40(19) ?
C3 C2 C1 . . 119.65(18) ?
C13 C2 C1 . . 119.95(18) ?
C2 C3 C4 . . 120.26(19) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.20(19) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C14 . . 120.63(19) ?
C4 C5 C6 . . 119.27(19) ?
C14 C5 C6 . . 120.09(18) ?
O4 C6 N2 . . 120.28(19) ?
O4 C6 C5 . . 123.7(2) ?
N2 C6 C5 . . 115.98(18) ?
O3 C7 N2 . . 120.60(19) ?
O3 C7 C8 . . 123.32(19) ?
N2 C7 C8 . . 116.08(18) ?
C9 C8 C14 . . 120.77(19) ?
C9 C8 C7 . . 119.22(19) ?
C14 C8 C7 . . 120.01(18) ?
C8 C9 C10 . . 120.1(2) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.3(2) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C13 . . 120.95(19) ?
C10 C11 C12 . . 119.03(19) ?
C13 C11 C12 . . 120.01(18) ?
O2 C12 N1 . . 120.03(19) ?
O2 C12 C11 . . 123.42(19) ?
N1 C12 C11 . . 116.55(18) ?
C2 C13 C11 . . 121.74(19) ?
C2 C13 C14 . . 119.67(18) ?
C11 C13 C14 . . 118.59(18) ?
C5 C14 C8 . . 121.86(19) ?
C5 C14 C13 . . 118.83(18) ?
C8 C14 C13 . . 119.31(18) ?
N3 C15 C16 . . 121.41(18) ?
N3 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C17 . . 120.40(19) ?
C15 C16 N1 . . 118.98(18) ?
C17 C16 N1 . . 120.59(18) ?
C16 C17 C18 . . 117.88(19) ?
C16 C17 H17 . . 121.1 ?
C18 C17 H17 . . 121.1 ?
C19 C18 C17 . . 119.57(19) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
N3 C19 C18 . . 122.06(19) ?
N3 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
N4 C20 C21 . . 121.50(19) ?
N4 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C20 C21 C22 . . 119.84(19) ?
C20 C21 N2 . . 118.25(18) ?
C22 C21 N2 . . 121.89(18) ?
C23 C22 C21 . . 118.29(19) ?
C23 C22 H22 . . 120.9 ?
C21 C22 H22 . . 120.9 ?
C24 C23 C22 . . 119.65(19) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
N4 C24 C23 . . 121.6(2) ?
N4 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C2A C1A C6A . . 112.93(19) ?
C2A C1A B1 . . 127.31(19) ?
C6A C1A B1 . . 119.67(18) ?
F2A C2A C3A . . 114.97(19) ?
F2A C2A C1A . . 120.79(19) ?
C3A C2A C1A . . 124.2(2) ?
F3A C3A C4A . . 120.0(2) ?
F3A C3A C2A . . 120.2(2) ?
C4A C3A C2A . . 119.8(2) ?
F4A C4A C5A . . 120.1(2) ?
F4A C4A C3A . . 121.1(2) ?
C5A C4A C3A . . 118.8(2) ?
F5A C5A C4A . . 120.1(2) ?
F5A C5A C6A . . 120.4(2) ?
C4A C5A C6A . . 119.5(2) ?
F6A C6A C5A . . 116.26(19) ?
F6A C6A C1A . . 118.98(18) ?
C5A C6A C1A . . 124.7(2) ?
C8A C7A C12A . . 113.35(19) ?
C8A C7A B1 . . 127.67(18) ?
C12A C7A B1 . . 118.89(18) ?
F8A C8A C9A . . 114.36(19) ?
F8A C8A C7A . . 121.80(19) ?
C9A C8A C7A . . 123.8(2) ?
F9A C9A C10A . . 119.8(2) ?
F9A C9A C8A . . 120.2(2) ?
C10A C9A C8A . . 120.0(2) ?
F10A C10A C9A . . 120.5(2) ?
F10A C10A C11A . . 120.7(2) ?
C9A C10A C11A . . 118.8(2) ?
F11A C11A C12A . . 120.6(2) ?
F11A C11A C10A . . 120.0(2) ?
C12A C11A C10A . . 119.4(2) ?
F12A C12A C11A . . 116.49(19) ?
F12A C12A C7A . . 118.87(19) ?
C11A C12A C7A . . 124.6(2) ?
C18A C13A C14A . . 113.72(18) ?
C18A C13A B1 . . 128.77(18) ?
C14A C13A B1 . . 117.50(18) ?
F14A C14A C15A . . 116.41(18) ?
F14A C14A C13A . . 119.20(18) ?
C15A C14A C13A . . 124.33(19) ?
F15A C15A C14A . . 121.5(2) ?
F15A C15A C16A . . 119.62(19) ?
C14A C15A C16A . . 118.88(19) ?
F16A C16A C17A . . 120.0(2) ?
F16A C16A C15A . . 120.5(2) ?
C17A C16A C15A . . 119.4(2) ?
F17A C17A C16A . . 119.9(2) ?
F17A C17A C18A . . 120.7(2) ?
C16A C17A C18A . . 119.4(2) ?
F18A C18A C13A . . 121.55(18) ?
F18A C18A C17A . . 114.40(18) ?
C13A C18A C17A . . 124.04(19) ?
C6B C1B C2B . . 113.5(2) ?
C6B C1B B2 . . 125.1(2) ?
C2B C1B B2 . . 120.2(2) ?
F2B C2B C3B . . 116.6(2) ?
F2B C2B C1B . . 119.5(2) ?
C3B C2B C1B . . 123.9(2) ?
F3B C3B C4B . . 121.0(3) ?
F3B C3B C2B . . 119.6(3) ?
C4B C3B C2B . . 119.3(3) ?
F4B C4B C3B . . 120.3(3) ?
F4B C4B C5B . . 120.1(3) ?
C3B C4B C5B . . 119.6(2) ?
F5B C5B C4B . . 119.4(2) ?
F5B C5B C6B . . 121.0(3) ?
C4B C5B C6B . . 119.6(3) ?
F6B C6B C5B . . 114.6(2) ?
F6B C6B C1B . . 121.2(2) ?
C5B C6B C1B . . 124.2(3) ?
C8B C7B C12B . . 113.52(19) ?
C8B C7B B2 . . 128.23(18) ?
C12B C7B B2 . . 117.27(18) ?
F8B C8B C9B . . 114.98(19) ?
F8B C8B C7B . . 121.15(19) ?
C9B C8B C7B . . 123.8(2) ?
F9B C9B C10B . . 120.0(2) ?
F9B C9B C8B . . 120.4(2) ?
C10B C9B C8B . . 119.5(2) ?
F10B C10B C11B . . 120.0(2) ?
F10B C10B C9B . . 120.5(2) ?
C11B C10B C9B . . 119.4(2) ?
F11B C11B C12B . . 121.2(2) ?
F11B C11B C10B . . 120.0(2) ?
C12B C11B C10B . . 118.7(2) ?
F12B C12B C11B . . 116.30(19) ?
F12B C12B C7B . . 118.84(19) ?
C11B C12B C7B . . 124.9(2) ?
C18B C13B C14B . . 113.4(2) ?
C18B C13B B2 . . 126.9(2) ?
C14B C13B B2 . . 119.23(18) ?
F14B C14B C15B . . 116.3(2) ?
F14B C14B C13B . . 118.7(2) ?
C15B C14B C13B . . 124.9(2) ?
F15B C15B C14B . . 121.4(2) ?
F15B C15B C16B . . 119.8(2) ?
C14B C15B C16B . . 118.8(2) ?
F16B C16B C17B . . 121.0(2) ?
F16B C16B C15B . . 120.2(2) ?
C17B C16B C15B . . 118.8(2) ?
F17B C17B C16B . . 119.6(2) ?
F17B C17B C18B . . 119.7(2) ?
C16B C17B C18B . . 120.7(2) ?
F18B C18B C17B . . 115.3(2) ?
F18B C18B C13B . . 121.3(2) ?
C17B C18B C13B . . 123.3(2) ?
C6S C1S C2S . . 117.0(3) ?
C6S C1S C7S . . 120.4(3) ?
C2S C1S C7S . . 122.5(3) ?
C3S C2S C1S . . 119.4(3) ?
C3S C2S H2S . . 120.3 ?
C1S C2S H2S . . 120.3 ?
C4S C3S C2S . . 121.8(3) ?
C4S C3S H3S . . 119.1 ?
C2S C3S H3S . . 119.1 ?
C5S C4S C3S . . 119.1(3) ?
C5S C4S H4S . . 120.4 ?
C3S C4S H4S . . 120.4 ?
C4S C5S C6S . . 119.0(3) ?
C4S C5S H5S . . 120.5 ?
C6S C5S H5S . . 120.5 ?
F6S C6S C1S . . 119.3(2) ?
F6S C6S C5S . . 117.1(3) ?
C1S C6S C5S . . 123.6(3) ?
C1S C7S H7Z . . 109.5 ?
C1S C7S H7Y . . 109.5 ?
H7Z C7S H7Y . . 109.5 ?
C1S C7S H7X . . 109.5 ?
H7Z C7S H7X . . 109.5 ?
H7Y C7S H7X . . 109.5 ?
C13S C8S C9S . . 114.7(3) ?
C13S C8S C14S . . 122.6(3) ?
C9S C8S C14S . . 122.7(3) ?
C10S C9S C8S . . 121.6(3) ?
C10S C9S H9S . . 119.2 ?
C8S C9S H9S . . 119.2 ?
C11S C10S C9S . . 120.5(3) ?
C11S C10S H10S . . 119.8 ?
C9S C10S H10S . . 119.8 ?
C12S C11S C10S . . 119.9(3) ?
C12S C11S H11S . . 120.1 ?
C10S C11S H11S . . 120.1 ?
C11S C12S C13S . . 118.6(3) ?
C11S C12S H12S . . 120.7 ?
C13S C12S H12S . . 120.7 ?
F13S C13S C8S . . 118.1(3) ?
F13S C13S C12S . . 117.2(3) ?
C8S C13S C12S . . 124.8(3) ?
C8S C14S H14Z . . 109.5 ?
C8S C14S H14X . . 109.5 ?
H14Z C14S H14X . . 109.5 ?
C8S C14S H14Y . . 109.5 ?
H14Z C14S H14Y . . 109.5 ?
H14X C14S H14Y . . 109.5 ?
C12 N1 C1 . . 125.84(17) ?
C12 N1 C16 . . 116.64(16) ?
C1 N1 C16 . . 117.50(16) ?
C7 N2 C6 . . 125.90(17) ?
C7 N2 C21 . . 117.42(17) ?
C6 N2 C21 . . 116.68(17) ?
C19 N3 C15 . . 118.65(17) ?
C19 N3 B1 . . 124.22(17) ?
C15 N3 B1 . . 117.03(16) ?
C24 N4 C20 . . 119.08(18) ?
C24 N4 B2 . . 124.11(17) ?
C20 N4 B2 . . 116.71(17) ?

####################################################################### 
# 
# 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_I_CCDC7
_audit_block_doi                 10.5517/cc14c27t
_database_code_depnum_ccdc_archive 'CCDC 1053325'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C8 H10 O)'
_chemical_formula_sum            'C76 H32 B2 F30 N4 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1688.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.4404(9)
_cell_length_b                   20.9135(16)
_cell_length_c                   14.3076(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.7200(10)
_cell_angle_gamma                90
_cell_volume                     3374.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7872
_cell_measurement_theta_min      2.3271
_cell_measurement_theta_max      25.6187
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688

_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            47201
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             8726
_reflns_number_gt                6091
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1140
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_number_reflns         8726
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.7667P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 0.28302(17) 0.82630(9) 0.95281(13) 0.0187(4) Uani d . . . 1 . .
C C1 0.46573(15) 1.01418(8) 0.71233(12) 0.0216(4) Uani d . . . 1 . .
C C2 0.46672(15) 1.03416(8) 0.61308(12) 0.0204(3) Uani d . . . 1 . .
C C3 0.43732(16) 1.09609(9) 0.58599(13) 0.0247(4) Uani d . . . 1 . .
H H3 0.4148 1.1253 0.6306 0.03 Uiso calc U . R 1 . .
C C4 0.55965(16) 0.88374(8) 0.50705(13) 0.0248(4) Uani d . . . 1 . .
H H4 0.5794 0.8408 0.525 0.03 Uiso calc U . R 1 . .
C C5 0.52811(15) 0.92586(8) 0.57253(12) 0.0208(3) Uani d . . . 1 . .
C C6 0.52389(16) 0.90311(8) 0.66993(13) 0.0230(4) Uani d . . . 1 . .
C C7 0.49851(14) 0.98979(8) 0.54697(12) 0.0193(3) Uani d . . . 1 . .
C C8 0.48203(14) 0.88857(8) 1.00810(12) 0.0205(3) Uani d . . . 1 . .
H H8 0.4792 0.8739 1.0705 0.025 Uiso calc U . R 1 . .
C C9 0.57419(15) 0.92722(9) 0.99322(13) 0.0245(4) Uani d . . . 1 . .
H H9 0.6342 0.939 1.0446 0.029 Uiso calc U . R 1 . .
C C10 0.57848(15) 0.94880(9) 0.90220(13) 0.0247(4) Uani d . . . 1 . .
H H10 0.64 0.9766 0.8903 0.03 Uiso calc U . R 1 . .
C C11 0.49133(15) 0.92897(8) 0.82935(12) 0.0201(3) Uani d . . . 1 . .
C C12 0.40171(15) 0.88954(8) 0.84744(12) 0.0197(3) Uani d . . . 1 . .
H H12 0.3434 0.8753 0.7964 0.024 Uiso calc U . R 1 . .
C C1A 0.29993(15) 0.80432(8) 1.06416(12) 0.0203(3) Uani d . . . 1 . .
C C2A 0.31048(16) 0.74252(9) 1.09978(13) 0.0244(4) Uani d . . . 1 . .
C C3A 0.31652(18) 0.72749(9) 1.19507(14) 0.0310(4) Uani d . . . 1 . .
C C4A 0.31232(19) 0.77537(10) 1.25969(13) 0.0339(5) Uani d . . . 1 . .
C C5A 0.30071(17) 0.83745(9) 1.22894(13) 0.0290(4) Uani d . . . 1 . .
C C6A 0.29440(16) 0.85037(8) 1.13373(12) 0.0224(4) Uani d . . . 1 . .
C C7A 0.16025(15) 0.86888(8) 0.93393(11) 0.0193(3) Uani d . . . 1 . .
C C8A 0.05616(16) 0.84032(8) 0.95209(13) 0.0234(4) Uani d . . . 1 . .
C C9A -0.05121(16) 0.87109(9) 0.94560(14) 0.0283(4) Uani d . . . 1 . .
C C10A -0.05912(16) 0.93393(10) 0.91663(15) 0.0319(4) Uani d . . . 1 . .
C C11A 0.03982(17) 0.96492(9) 0.89766(14) 0.0273(4) Uani d . . . 1 . .
C C12A 0.14654(15) 0.93260(8) 0.90862(12) 0.0206(3) Uani d . . . 1 . .
C C13A 0.28617(15) 0.76867(8) 0.87563(12) 0.0211(3) Uani d . . . 1 . .
C C14A 0.39060(17) 0.73437(9) 0.87701(13) 0.0247(4) Uani d . . . 1 . .
C C15A 0.40793(19) 0.68860(9) 0.81143(14) 0.0316(4) Uani d . . . 1 . .
C C16A 0.3155(2) 0.67439(9) 0.73861(13) 0.0335(5) Uani d . . . 1 . .
C C17A 0.21078(18) 0.70674(9) 0.73343(13) 0.0297(4) Uani d . . . 1 . .
C C18A 0.19746(16) 0.75284(8) 0.80027(13) 0.0241(4) Uani d . . . 1 . .
F F2A 0.31283(10) 0.69196(5) 1.04127(8) 0.0312(3) Uani d . . . 1 . .
F F3A 0.32820(12) 0.66644(6) 1.22405(8) 0.0427(3) Uani d . . . 1 . .
F F4A 0.31956(14) 0.76193(7) 1.35191(8) 0.0519(4) Uani d . . . 1 . .
F F5A 0.29641(12) 0.88522(6) 1.29139(8) 0.0403(3) Uani d . . . 1 . .
F F6A 0.28346(9) 0.91290(5) 1.10908(7) 0.0261(2) Uani d . . . 1 . .
F F8A 0.05861(9) 0.77798(5) 0.97801(8) 0.0302(3) Uani d . . . 1 . .
F F9A -0.14677(10) 0.84162(6) 0.96759(9) 0.0419(3) Uani d . . . 1 . .
F F10A -0.16213(10) 0.96560(6) 0.90916(11) 0.0519(4) Uani d . . . 1 . .
F F11A 0.03338(10) 1.02666(5) 0.87145(9) 0.0383(3) Uani d . . . 1 . .
F F12A 0.24018(9) 0.96901(5) 0.89456(7) 0.0258(2) Uani d . . . 1 . .
F F14A 0.48372(9) 0.74598(5) 0.94696(8) 0.0315(3) Uani d . . . 1 . .
F F15A 0.51188(12) 0.65796(6) 0.81735(9) 0.0451(3) Uani d . . . 1 . .
F F16A 0.32917(14) 0.63013(6) 0.67375(9) 0.0500(4) Uani d . . . 1 . .
F F17A 0.12123(11) 0.69485(6) 0.66180(8) 0.0408(3) Uani d . . . 1 . .
F F18A 0.09183(9) 0.78274(5) 0.78617(8) 0.0317(3) Uani d . . . 1 . .
N N1 0.49276(13) 0.94947(7) 0.73345(10) 0.0203(3) Uani d . . . 1 . .
N N2 0.39528(12) 0.87070(7) 0.93685(10) 0.0183(3) Uani d . . . 1 . .
O O1 0.44410(12) 1.05018(6) 0.77353(9) 0.0279(3) Uani d . . . 1 . .
O O2 0.54630(13) 0.84877(6) 0.69667(9) 0.0312(3) Uani d . . . 1 . .
C C2S 0.16558(18) 0.99741(11) 0.45850(16) 0.0368(5) Uani d . . . 1 . .
C C6S 0.21421(17) 0.91913(10) 0.58292(14) 0.0313(4) Uani d . . . 1 . .
C C7S 0.20498(17) 0.93601(10) 0.48842(14) 0.0320(4) Uani d . . . 1 . .
H H7S 0.2253 0.9061 0.4439 0.038 Uiso calc U . R 1 . .
C C3S 0.1356(2) 1.04020(11) 0.52397(18) 0.0433(5) Uani d . . . 1 . .
H H3S 0.1091 1.0819 0.5043 0.052 Uiso calc U . R 1 . .
C C8S 0.2761(2) 0.81246(10) 0.55504(15) 0.0390(5) Uani d . . . 1 . .
H H8S1 0.2015 0.8023 0.5131 0.058 Uiso calc U . R 1 . .
H H8S2 0.3064 0.774 0.5902 0.058 Uiso calc U . R 1 . .
H H8S3 0.3343 0.8275 0.517 0.058 Uiso calc U . R 1 . .
C C5S 0.18346(19) 0.96264(11) 0.64764(15) 0.0376(5) Uani d . . . 1 . .
H H5S 0.1895 0.9511 0.7125 0.045 Uiso calc U . R 1 . .
C C4S 0.1441(2) 1.02281(11) 0.61772(18) 0.0440(6) Uani d . . . 1 . .
H H4S 0.1226 1.0525 0.6622 0.053 Uiso calc U . R 1 . .
C C1S 0.1557(2) 1.01506(13) 0.35518(18) 0.0513(6) Uani d . . . 1 . .
H H1S1 0.1078 1.0539 0.3424 0.077 Uiso calc U . R 1 . .
H H1S2 0.1177 0.98 0.3158 0.077 Uiso calc U . R 1 . .
H H1S3 0.235 1.0227 0.3403 0.077 Uiso calc U . R 1 . .
O O1S 0.25591(14) 0.86121(7) 0.62014(10) 0.0394(4) 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
B1 N2 . 1.632(2) ?
B1 C1A . 1.638(2) ?
B1 C13A . 1.639(3) ?
B1 C7A . 1.646(3) ?
C1 O1 . 1.212(2) ?
C1 N1 . 1.410(2) ?
C1 C2 . 1.482(2) ?
C2 C3 . 1.377(2) ?
C2 C7 . 1.416(2) ?
C3 C4 3_676 1.402(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.378(2) ?
C4 C3 3_676 1.402(3) ?
C4 H4 . 0.95 ?
C5 C7 . 1.412(2) ?
C5 C6 . 1.481(2) ?
C6 O2 . 1.213(2) ?
C6 N1 . 1.415(2) ?
C7 C7 3_676 1.416(3) ?
C8 N2 . 1.350(2) ?
C8 C9 . 1.373(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.387(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.379(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.374(2) ?
C11 N1 . 1.440(2) ?
C12 N2 . 1.352(2) ?
C12 H12 . 0.95 ?
C1A C2A . 1.387(2) ?
C1A C6A . 1.394(2) ?
C2A F2A . 1.352(2) ?
C2A C3A . 1.389(3) ?
C3A F3A . 1.342(2) ?
C3A C4A . 1.369(3) ?
C4A F4A . 1.338(2) ?
C4A C5A . 1.370(3) ?
C5A F5A . 1.347(2) ?
C5A C6A . 1.379(3) ?
C6A F6A . 1.355(2) ?
C7A C12A . 1.383(2) ?
C7A C8A . 1.395(2) ?
C8A F8A . 1.354(2) ?
C8A C9A . 1.376(3) ?
C9A F9A . 1.338(2) ?
C9A C10A . 1.376(3) ?
C10A F10A . 1.340(2) ?
C10A C11A . 1.371(3) ?
C11A F11A . 1.343(2) ?
C11A C12A . 1.381(2) ?
C12A F12A . 1.3567(19) ?
C13A C18A . 1.390(2) ?
C13A C14A . 1.391(3) ?
C14A F14A . 1.355(2) ?
C14A C15A . 1.378(3) ?
C15A F15A . 1.341(2) ?
C15A C16A . 1.386(3) ?
C16A F16A . 1.338(2) ?
C16A C17A . 1.367(3) ?
C17A F17A . 1.344(2) ?
C17A C18A . 1.384(3) ?
C18A F18A . 1.345(2) ?
C2S C3S . 1.380(3) ?
C2S C7S . 1.404(3) ?
C2S C1S . 1.509(3) ?
C6S O1S . 1.376(2) ?
C6S C7S . 1.384(3) ?
C6S C5S . 1.385(3) ?
C7S H7S . 0.95 ?
C3S C4S . 1.377(3) ?
C3S H3S . 0.95 ?
C8S O1S . 1.426(2) ?
C8S H8S1 . 0.98 ?
C8S H8S2 . 0.98 ?
C8S H8S3 . 0.98 ?
C5S C4S . 1.380(3) ?
C5S H5S . 0.95 ?
C4S H4S . 0.95 ?
C1S H1S1 . 0.98 ?
C1S H1S2 . 0.98 ?
C1S H1S3 . 0.98 ?

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
N2 B1 C1A . . 109.22(13) ?
N2 B1 C13A . . 102.52(13) ?
C1A B1 C13A . . 115.89(14) ?
N2 B1 C7A . . 109.81(13) ?
C1A B1 C7A . . 105.59(14) ?
C13A B1 C7A . . 113.73(14) ?
O1 C1 N1 . . 120.39(16) ?
O1 C1 C2 . . 123.56(16) ?
N1 C1 C2 . . 116.05(14) ?
C3 C2 C7 . . 120.43(16) ?
C3 C2 C1 . . 119.58(15) ?
C7 C2 C1 . . 119.98(15) ?
C2 C3 C4 . 3_676 120.39(16) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 3_676 . 119.8 ?
C5 C4 C3 . 3_676 120.30(17) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 3_676 . 119.9 ?
C4 C5 C7 . . 120.54(16) ?
C4 C5 C6 . . 119.23(16) ?
C7 C5 C6 . . 120.22(15) ?
O2 C6 N1 . . 120.14(16) ?
O2 C6 C5 . . 124.00(16) ?
N1 C6 C5 . . 115.85(15) ?
C5 C7 C2 . . 121.67(15) ?
C5 C7 C7 . 3_676 119.22(19) ?
C2 C7 C7 . 3_676 119.11(19) ?
N2 C8 C9 . . 122.12(16) ?
N2 C8 H8 . . 118.9 ?
C9 C8 H8 . . 118.9 ?
C8 C9 C10 . . 119.14(16) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C11 C10 C9 . . 118.44(16) ?
C11 C10 H10 . . 120.8 ?
C9 C10 H10 . . 120.8 ?
C12 C11 C10 . . 120.36(16) ?
C12 C11 N1 . . 119.14(15) ?
C10 C11 N1 . . 120.50(15) ?
N2 C12 C11 . . 120.96(15) ?
N2 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C2A C1A C6A . . 113.14(15) ?
C2A C1A B1 . . 127.41(15) ?
C6A C1A B1 . . 119.25(15) ?
F2A C2A C1A . . 120.72(16) ?
F2A C2A C3A . . 115.32(16) ?
C1A C2A C3A . . 123.94(17) ?
F3A C3A C4A . . 120.01(17) ?
F3A C3A C2A . . 120.29(18) ?
C4A C3A C2A . . 119.70(17) ?
F4A C4A C3A . . 120.59(18) ?
F4A C4A C5A . . 120.16(18) ?
C3A C4A C5A . . 119.25(17) ?
F5A C5A C4A . . 120.15(17) ?
F5A C5A C6A . . 120.56(17) ?
C4A C5A C6A . . 119.29(17) ?
F6A C6A C5A . . 115.69(16) ?
F6A C6A C1A . . 119.62(15) ?
C5A C6A C1A . . 124.68(16) ?
C12A C7A C8A . . 113.50(16) ?
C12A C7A B1 . . 128.32(15) ?
C8A C7A B1 . . 117.98(15) ?
F8A C8A C9A . . 116.47(16) ?
F8A C8A C7A . . 118.96(15) ?
C9A C8A C7A . . 124.57(17) ?
F9A C9A C8A . . 121.62(18) ?
F9A C9A C10A . . 119.72(17) ?
C8A C9A C10A . . 118.65(17) ?
F10A C10A C11A . . 119.67(18) ?
F10A C10A C9A . . 120.54(18) ?
C11A C10A C9A . . 119.77(17) ?
F11A C11A C10A . . 120.10(17) ?
F11A C11A C12A . . 120.53(17) ?
C10A C11A C12A . . 119.34(17) ?
F12A C12A C11A . . 114.43(15) ?
F12A C12A C7A . . 121.48(15) ?
C11A C12A C7A . . 124.07(16) ?
C18A C13A C14A . . 113.65(16) ?
C18A C13A B1 . . 126.97(16) ?
C14A C13A B1 . . 119.09(15) ?
F14A C14A C15A . . 116.23(16) ?
F14A C14A C13A . . 118.98(15) ?
C15A C14A C13A . . 124.79(17) ?
F15A C15A C14A . . 121.13(18) ?
F15A C15A C16A . . 120.07(17) ?
C14A C15A C16A . . 118.80(18) ?
F16A C16A C17A . . 120.57(18) ?
F16A C16A C15A . . 120.40(19) ?
C17A C16A C15A . . 119.02(17) ?
F17A C17A C16A . . 119.87(17) ?
F17A C17A C18A . . 119.79(18) ?
C16A C17A C18A . . 120.33(18) ?
F18A C18A C17A . . 114.90(16) ?
F18A C18A C13A . . 121.69(16) ?
C17A C18A C13A . . 123.40(18) ?
C1 N1 C6 . . 126.16(14) ?
C1 N1 C11 . . 116.92(14) ?
C6 N1 C11 . . 116.91(14) ?
C8 N2 C12 . . 118.90(15) ?
C8 N2 B1 . . 123.20(14) ?
C12 N2 B1 . . 117.90(13) ?
C3S C2S C7S . . 119.3(2) ?
C3S C2S C1S . . 121.3(2) ?
C7S C2S C1S . . 119.3(2) ?
O1S C6S C7S . . 124.54(19) ?
O1S C6S C5S . . 115.47(18) ?
C7S C6S C5S . . 120.0(2) ?
C6S C7S C2S . . 119.9(2) ?
C6S C7S H7S . . 120.0 ?
C2S C7S H7S . . 120.0 ?
C4S C3S C2S . . 120.4(2) ?
C4S C3S H3S . . 119.8 ?
C2S C3S H3S . . 119.8 ?
O1S C8S H8S1 . . 109.5 ?
O1S C8S H8S2 . . 109.5 ?
H8S1 C8S H8S2 . . 109.5 ?
O1S C8S H8S3 . . 109.5 ?
H8S1 C8S H8S3 . . 109.5 ?
H8S2 C8S H8S3 . . 109.5 ?
C4S C5S C6S . . 119.9(2) ?
C4S C5S H5S . . 120.1 ?
C6S C5S H5S . . 120.1 ?
C3S C4S C5S . . 120.5(2) ?
C3S C4S H4S . . 119.7 ?
C5S C4S H4S . . 119.7 ?
C2S C1S H1S1 . . 109.5 ?
C2S C1S H1S2 . . 109.5 ?
H1S1 C1S H1S2 . . 109.5 ?
C2S C1S H1S3 . . 109.5 ?
H1S1 C1S H1S3 . . 109.5 ?
H1S2 C1S H1S3 . . 109.5 ?
C6S O1S C8S . . 117.42(15) ?

####################################################################### 
# 
# 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_I_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1473405'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, C7 H5 F3'
_chemical_formula_sum            'C67 H17 B2 F33 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1590.47

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4427(13)
_cell_length_b                   14.1320(14)
_cell_length_c                   15.7877(15)
_cell_angle_alpha                85.810(2)
_cell_angle_beta                 84.834(2)
_cell_angle_gamma                88.496(2)
_cell_volume                     2978.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4264
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.99
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572

_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            31902
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_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.
;

_reflns_number_total             10516
_reflns_number_gt                6787
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1213
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         10516
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+1.6931P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 0.6440(3) 0.4559(3) 0.2489(2) 0.0215(9) Uani d . . . 1 . .
B B2 0.7430(3) 0.9667(3) 0.6986(2) 0.0186(8) Uani d . . . 1 . .
C C1 0.4659(2) 0.2205(2) -0.0045(2) 0.0201(7) Uani d . . . 1 . .
C C2 0.4462(2) 0.1214(2) -0.02087(19) 0.0171(7) Uani d . . . 1 . .
C C3 0.3670(2) 0.1026(2) -0.0657(2) 0.0202(7) Uani d . . . 1 . .
H H3 0.3245 0.1531 -0.0846 0.024 Uiso calc U . R 1 . .
C C4 0.6515(2) -0.0089(2) 0.0837(2) 0.0204(7) Uani d . . . 1 . .
H H4 0.7061 0.0038 0.1152 0.025 Uiso calc U . R 1 . .
C C5 0.5907(2) 0.0639(2) 0.05583(19) 0.0171(7) Uani d . . . 1 . .
C C6 0.6113(2) 0.1621(2) 0.0756(2) 0.0187(7) Uani d . . . 1 . .
C C7 0.5094(2) 0.0469(2) 0.00890(19) 0.0159(7) Uani d . . . 1 . .
C C8 0.5817(2) 0.3564(2) 0.1369(2) 0.0184(7) Uani d . . . 1 . .
H H8 0.5646 0.3121 0.1838 0.022 Uiso calc U . R 1 . .
C C9 0.5728(2) 0.3307(2) 0.0559(2) 0.0178(7) Uani d . . . 1 . .
C C10 0.5937(2) 0.3965(2) -0.0127(2) 0.0205(7) Uani d . . . 1 . .
H H10 0.5866 0.3809 -0.0693 0.025 Uiso calc U . R 1 . .
C C11 0.6250(2) 0.4855(2) 0.0036(2) 0.0207(8) Uani d . . . 1 . .
H H11 0.6389 0.5322 -0.042 0.025 Uiso calc U . R 1 . .
C C12 0.6358(2) 0.5058(2) 0.0855(2) 0.0192(7) Uani d . . . 1 . .
H H12 0.6594 0.5664 0.0957 0.023 Uiso calc U . R 1 . .
C C13 1.0079(2) 0.7220(2) 0.47648(19) 0.0164(7) Uani d . . . 1 . .
C C14 1.0187(2) 0.6232(2) 0.45169(19) 0.0158(7) Uani d . . . 1 . .
C C15 1.0512(2) 0.6062(2) 0.3691(2) 0.0194(7) Uani d . . . 1 . .
H H15 1.0667 0.6581 0.3287 0.023 Uiso calc U . R 1 . .
C C16 0.9383(2) 0.4865(2) 0.6561(2) 0.0192(7) Uani d . . . 1 . .
H H16 0.9151 0.4976 0.7132 0.023 Uiso calc U . R 1 . .
C C17 0.9616(2) 0.5617(2) 0.5979(2) 0.0169(7) Uani d . . . 1 . .
C C18 0.9499(2) 0.6594(2) 0.6257(2) 0.0179(7) Uani d . . . 1 . .
C C19 0.9951(2) 0.5467(2) 0.51240(19) 0.0146(7) Uani d . . . 1 . .
C C20 0.8682(2) 0.8574(2) 0.62062(19) 0.0169(7) Uani d . . . 1 . .
H H20 0.8146 0.8144 0.6245 0.02 Uiso calc U . R 1 . .
C C21 0.9610(2) 0.8285(2) 0.58796(19) 0.0163(7) Uani d . . . 1 . .
C C22 1.0399(2) 0.8901(2) 0.58170(19) 0.0171(7) Uani d . . . 1 . .
H H22 1.1046 0.8711 0.559 0.021 Uiso calc U . R 1 . .
C C23 1.0220(2) 0.9801(2) 0.60932(19) 0.0176(7) Uani d . . . 1 . .
H H23 1.0746 1.0243 0.6055 0.021 Uiso calc U . R 1 . .
C C24 0.9276(2) 1.0053(2) 0.64244(19) 0.0170(7) Uani d . . . 1 . .
H H24 0.9161 1.0669 0.6623 0.02 Uiso calc U . R 1 . .
C C1A 0.7413(2) 0.3828(2) 0.2477(2) 0.0233(8) Uani d . . . 1 . .
C C2A 0.7396(2) 0.2886(2) 0.2792(2) 0.0259(8) Uani d . . . 1 . .
C C3A 0.8162(3) 0.2238(2) 0.2638(2) 0.0298(9) Uani d . . . 1 . .
C C4A 0.9005(3) 0.2508(3) 0.2150(2) 0.0307(9) Uani d . . . 1 . .
C C5A 0.9080(3) 0.3432(3) 0.1806(2) 0.0295(9) Uani d . . . 1 . .
C C6A 0.8296(3) 0.4050(2) 0.1971(2) 0.0257(8) Uani d . . . 1 . .
C C7A 0.6655(2) 0.5664(2) 0.26191(19) 0.0192(7) Uani d . . . 1 . .
C C8A 0.7455(2) 0.5990(2) 0.3007(2) 0.0234(8) Uani d . . . 1 . .
C C9A 0.7570(3) 0.6920(2) 0.3174(2) 0.0270(8) Uani d . . . 1 . .
C C10A 0.6875(3) 0.7597(2) 0.2954(2) 0.0274(8) Uani d . . . 1 . .
C C11A 0.6049(3) 0.7322(2) 0.2583(2) 0.0241(8) Uani d . . . 1 . .
C C12A 0.5962(2) 0.6379(2) 0.2437(2) 0.0205(7) Uani d . . . 1 . .
C C13A 0.5499(2) 0.4267(2) 0.3182(2) 0.0212(8) Uani d . . . 1 . .
C C14A 0.5671(3) 0.4100(2) 0.4033(2) 0.0292(9) Uani d . . . 1 . .
C C15A 0.4936(3) 0.3871(3) 0.4674(2) 0.0397(10) Uani d . . . 1 . .
C C16A 0.3973(3) 0.3825(3) 0.4482(3) 0.0423(11) Uani d . . . 1 . .
C C17A 0.3745(3) 0.4021(3) 0.3656(3) 0.0368(10) Uani d . . . 1 . .
C C18A 0.4502(3) 0.4234(2) 0.3029(2) 0.0241(8) Uani d . . . 1 . .
C C1B 0.7533(2) 0.8984(2) 0.78566(19) 0.0185(7) Uani d . . . 1 . .
C C2B 0.8178(2) 0.9206(2) 0.8443(2) 0.0235(8) Uani d . . . 1 . .
C C3B 0.8409(3) 0.8624(3) 0.9131(2) 0.0296(9) Uani d . . . 1 . .
C C4B 0.8026(3) 0.7728(3) 0.9251(2) 0.0326(9) Uani d . . . 1 . .
C C5B 0.7412(3) 0.7450(2) 0.8674(2) 0.0285(8) Uani d . . . 1 . .
C C6B 0.7165(3) 0.8071(2) 0.8011(2) 0.0248(8) Uani d . . . 1 . .
C C7B 0.7309(2) 1.0805(2) 0.7083(2) 0.0185(7) Uani d . . . 1 . .
C C8B 0.7431(2) 1.1428(2) 0.6364(2) 0.0211(8) Uani d . . . 1 . .
C C9B 0.7327(2) 1.2403(2) 0.6359(2) 0.0268(8) Uani d . . . 1 . .
C C10B 0.7069(3) 1.2804(2) 0.7120(3) 0.0310(9) Uani d . . . 1 . .
C C11B 0.6899(3) 1.2219(3) 0.7846(2) 0.0301(9) Uani d . . . 1 . .
C C12B 0.7013(2) 1.1254(2) 0.7822(2) 0.0235(8) Uani d . . . 1 . .
C C13B 0.6486(2) 0.9389(2) 0.6469(2) 0.0206(7) Uani d . . . 1 . .
C C14B 0.6456(2) 0.9147(2) 0.5641(2) 0.0233(8) Uani d . . . 1 . .
C C15B 0.5588(3) 0.8942(3) 0.5297(2) 0.0304(9) Uani d . . . 1 . .
C C16B 0.4685(3) 0.9022(3) 0.5768(2) 0.0295(9) Uani d . . . 1 . .
C C17B 0.4663(3) 0.9299(2) 0.6582(2) 0.0280(8) Uani d . . . 1 . .
C C18B 0.5543(3) 0.9457(2) 0.6913(2) 0.0254(8) Uani d . . . 1 . .
C C1S 0.0039(3) 0.7832(3) 0.1227(2) 0.0426(11) Uani d . . . 1 . .
C C2S 0.0813(3) 0.8079(4) 0.0614(3) 0.0523(12) Uani d . . . 1 . .
H H2S 0.0948 0.8726 0.0449 0.063 Uiso calc U . R 1 . .
C C3S 0.1383(3) 0.7364(4) 0.0250(3) 0.0625(15) Uani d . . . 1 . .
H H3S 0.191 0.7521 -0.0174 0.075 Uiso calc U . R 1 . .
C C4S 0.1198(3) 0.6426(4) 0.0492(3) 0.0617(14) Uani d . . . 1 . .
H H4S 0.1599 0.5942 0.0236 0.074 Uiso calc U . R 1 . .
C C5S 0.0438(3) 0.6186(4) 0.1102(3) 0.0576(13) Uani d . . . 1 . .
H H5S 0.0315 0.5538 0.1271 0.069 Uiso calc U . R 1 . .
C C6S -0.0146(3) 0.6885(3) 0.1467(3) 0.0450(11) Uani d . . . 1 . .
H H6S -0.0677 0.672 0.1886 0.054 Uiso calc U . R 1 . .
C C7S -0.0626(3) 0.8571(3) 0.1629(2) 0.0454(11) Uani d . . . 1 . .
F F2A 0.65677(14) 0.25424(13) 0.32470(13) 0.0336(5) Uani d . . . 1 . .
F F3A 0.80669(15) 0.13273(14) 0.29503(14) 0.0404(6) Uani d . . . 1 . .
F F4A 0.97474(15) 0.18739(15) 0.19796(14) 0.0439(6) Uani d . . . 1 . .
F F5A 0.98996(15) 0.37075(16) 0.13113(13) 0.0412(6) Uani d . . . 1 . .
F F6A 0.83882(14) 0.49379(14) 0.15752(12) 0.0325(5) Uani d . . . 1 . .
F F8A 0.81771(14) 0.53739(13) 0.32692(12) 0.0310(5) Uani d . . . 1 . .
F F9A 0.83630(15) 0.71767(14) 0.35631(13) 0.0390(5) Uani d . . . 1 . .
F F10A 0.69847(15) 0.85091(14) 0.30935(13) 0.0376(5) Uani d . . . 1 . .
F F11A 0.53410(14) 0.79637(13) 0.23775(12) 0.0328(5) Uani d . . . 1 . .
F F12A 0.51174(13) 0.61511(13) 0.20884(12) 0.0268(5) Uani d . . . 1 . .
F F14A 0.66118(16) 0.41586(14) 0.42583(12) 0.0373(5) Uani d . . . 1 . .
F F15A 0.5167(2) 0.36968(17) 0.54889(13) 0.0577(7) Uani d . . . 1 . .
F F16A 0.3239(2) 0.35950(19) 0.50973(16) 0.0683(8) Uani d . . . 1 . .
F F17A 0.27922(16) 0.39858(17) 0.34638(16) 0.0520(6) Uani d . . . 1 . .
F F18A 0.42102(13) 0.44207(13) 0.22341(12) 0.0283(5) Uani d . . . 1 . .
F F2B 0.86494(14) 1.00487(13) 0.83296(12) 0.0311(5) Uani d . . . 1 . .
F F3B 0.90246(17) 0.89164(17) 0.96800(13) 0.0490(6) Uani d . . . 1 . .
F F4B 0.82576(17) 0.71361(16) 0.99097(13) 0.0484(6) Uani d . . . 1 . .
F F5B 0.70577(18) 0.65640(14) 0.87532(13) 0.0481(6) Uani d . . . 1 . .
F F6B 0.65451(16) 0.77227(14) 0.74797(13) 0.0379(5) Uani d . . . 1 . .
F F8B 0.76893(13) 1.10710(13) 0.55984(11) 0.0237(4) Uani d . . . 1 . .
F F9B 0.74918(15) 1.29494(13) 0.56301(13) 0.0360(5) Uani d . . . 1 . .
F F10B 0.69763(16) 1.37456(14) 0.71397(16) 0.0489(6) Uani d . . . 1 . .
F F11B 0.66139(16) 1.25946(15) 0.85927(14) 0.0466(6) Uani d . . . 1 . .
F F12B 0.67989(15) 1.07449(14) 0.85735(12) 0.0328(5) Uani d . . . 1 . .
F F14B 0.73074(14) 0.90999(14) 0.51097(11) 0.0300(5) Uani d . . . 1 . .
F F15B 0.56140(16) 0.86776(16) 0.44896(13) 0.0421(6) Uani d . . . 1 . .
F F16B 0.38323(15) 0.88626(16) 0.54224(14) 0.0444(6) Uani d . . . 1 . .
F F17B 0.37928(14) 0.94148(15) 0.70571(14) 0.0403(6) Uani d . . . 1 . .
F F18B 0.54793(14) 0.96944(14) 0.77343(12) 0.0323(5) Uani d . . . 1 . .
F F7X -0.05037(19) 0.94467(18) 0.12541(16) 0.0593(7) Uani d . . . 1 . .
F F7Y -0.16004(17) 0.83806(17) 0.16133(15) 0.0509(6) Uani d . . . 1 . .
F F7Z -0.0478(2) 0.86324(19) 0.24527(15) 0.0648(8) Uani d . . . 1 . .
N N1 0.54655(19) 0.23483(17) 0.04369(16) 0.0183(6) Uani d . . . 1 . .
N N2 0.61409(19) 0.44268(18) 0.15227(16) 0.0165(6) Uani d . . . 1 . .
N N3 0.97345(19) 0.73331(17) 0.56227(16) 0.0172(6) Uani d . . . 1 . .
N N4 0.85101(18) 0.94498(17) 0.64734(15) 0.0158(6) Uani d . . . 1 . .
O O1 0.41666(17) 0.28770(15) -0.03058(15) 0.0261(6) Uani d . . . 1 . .
O O2 0.67903(17) 0.18131(15) 0.11630(14) 0.0250(5) Uani d . . . 1 . .
O O3 1.02674(16) 0.79030(15) 0.42773(13) 0.0210(5) Uani d . . . 1 . .
O O4 0.92203(17) 0.67753(15) 0.69792(14) 0.0230(5) 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
B1 C7A . 1.626(5) ?
B1 N2 . 1.637(4) ?
B1 C13A . 1.638(5) ?
B1 C1A . 1.646(5) ?
B2 C7B . 1.629(5) ?
B2 N4 . 1.631(4) ?
B2 C1B . 1.635(5) ?
B2 C13B . 1.640(5) ?
C1 O1 . 1.212(4) ?
C1 N1 . 1.406(4) ?
C1 C2 . 1.478(4) ?
C2 C3 . 1.372(4) ?
C2 C7 . 1.415(4) ?
C3 C4 2_655 1.408(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.370(4) ?
C4 C3 2_655 1.408(4) ?
C4 H4 . 0.95 ?
C5 C7 . 1.409(4) ?
C5 C6 . 1.483(4) ?
C6 O2 . 1.208(4) ?
C6 N1 . 1.423(4) ?
C7 C7 2_655 1.410(6) ?
C8 N2 . 1.350(4) ?
C8 C9 . 1.371(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.388(4) ?
C9 N1 . 1.440(4) ?
C10 C11 . 1.385(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.366(4) ?
C11 H11 . 0.95 ?
C12 N2 . 1.346(4) ?
C12 H12 . 0.95 ?
C13 O3 . 1.207(4) ?
C13 N3 . 1.411(4) ?
C13 C14 . 1.477(4) ?
C14 C15 . 1.374(4) ?
C14 C19 . 1.415(4) ?
C15 C16 2_766 1.396(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.377(4) ?
C16 C15 2_766 1.397(4) ?
C16 H16 . 0.95 ?
C17 C19 . 1.413(4) ?
C17 C18 . 1.480(4) ?
C18 O4 . 1.211(4) ?
C18 N3 . 1.415(4) ?
C19 C19 2_766 1.403(6) ?
C20 N4 . 1.345(4) ?
C20 C21 . 1.369(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.382(4) ?
C21 N3 . 1.434(4) ?
C22 C23 . 1.383(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.377(4) ?
C23 H23 . 0.95 ?
C24 N4 . 1.347(4) ?
C24 H24 . 0.95 ?
C1A C2A . 1.387(5) ?
C1A C6A . 1.399(5) ?
C2A F2A . 1.350(4) ?
C2A C3A . 1.377(5) ?
C3A F3A . 1.350(4) ?
C3A C4A . 1.358(5) ?
C4A F4A . 1.346(4) ?
C4A C5A . 1.379(5) ?
C5A F5A . 1.341(4) ?
C5A C6A . 1.370(5) ?
C6A F6A . 1.364(4) ?
C7A C8A . 1.389(5) ?
C7A C12A . 1.389(4) ?
C8A F8A . 1.359(4) ?
C8A C9A . 1.375(5) ?
C9A F9A . 1.347(4) ?
C9A C10A . 1.369(5) ?
C10A F10A . 1.337(4) ?
C10A C11A . 1.379(5) ?
C11A F11A . 1.341(4) ?
C11A C12A . 1.379(5) ?
C12A F12A . 1.361(4) ?
C13A C14A . 1.385(5) ?
C13A C18A . 1.386(5) ?
C14A F14A . 1.351(4) ?
C14A C15A . 1.376(5) ?
C15A F15A . 1.354(4) ?
C15A C16A . 1.360(6) ?
C16A F16A . 1.350(4) ?
C16A C17A . 1.373(6) ?
C17A F17A . 1.346(4) ?
C17A C18A . 1.378(5) ?
C18A F18A . 1.353(4) ?
C1B C2B . 1.381(5) ?
C1B C6B . 1.390(4) ?
C2B F2B . 1.356(4) ?
C2B C3B . 1.368(5) ?
C3B F3B . 1.344(4) ?
C3B C4B . 1.374(5) ?
C4B F4B . 1.340(4) ?
C4B C5B . 1.367(5) ?
C5B F5B . 1.345(4) ?
C5B C6B . 1.374(5) ?
C6B F6B . 1.360(4) ?
C7B C8B . 1.386(4) ?
C7B C12B . 1.390(4) ?
C8B F8B . 1.357(4) ?
C8B C9B . 1.380(5) ?
C9B F9B . 1.342(4) ?
C9B C10B . 1.379(5) ?
C10B F10B . 1.335(4) ?
C10B C11B . 1.369(5) ?
C11B F11B . 1.348(4) ?
C11B C12B . 1.372(5) ?
C12B F12B . 1.353(4) ?
C13B C14B . 1.380(4) ?
C13B C18B . 1.397(5) ?
C14B F14B . 1.360(4) ?
C14B C15B . 1.376(5) ?
C15B F15B . 1.352(4) ?
C15B C16B . 1.372(5) ?
C16B F16B . 1.344(4) ?
C16B C17B . 1.368(5) ?
C17B F17B . 1.344(4) ?
C17B C18B . 1.366(5) ?
C18B F18B . 1.357(4) ?
C1S C6S . 1.387(6) ?
C1S C2S . 1.390(6) ?
C1S C7S . 1.496(6) ?
C2S C3S . 1.380(7) ?
C2S H2S . 0.95 ?
C3S C4S . 1.375(7) ?
C3S H3S . 0.95 ?
C4S C5S . 1.371(6) ?
C4S H4S . 0.95 ?
C5S C6S . 1.374(6) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S F7X . 1.340(5) ?
C7S F7Z . 1.343(4) ?
C7S F7Y . 1.346(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
C7A B1 N2 . . 111.3(3) ?
C7A B1 C13A . . 105.6(3) ?
N2 B1 C13A . . 109.8(3) ?
C7A B1 C1A . . 116.4(3) ?
N2 B1 C1A . . 97.7(2) ?
C13A B1 C1A . . 115.9(3) ?
C7B B2 N4 . . 108.9(2) ?
C7B B2 C1B . . 117.3(3) ?
N4 B2 C1B . . 99.9(2) ?
C7B B2 C13B . . 105.3(3) ?
N4 B2 C13B . . 112.9(3) ?
C1B B2 C13B . . 112.8(3) ?
O1 C1 N1 . . 120.1(3) ?
O1 C1 C2 . . 123.2(3) ?
N1 C1 C2 . . 116.7(3) ?
C3 C2 C7 . . 120.6(3) ?
C3 C2 C1 . . 119.5(3) ?
C7 C2 C1 . . 120.0(3) ?
C2 C3 C4 . 2_655 120.3(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 2_655 . 119.8 ?
C5 C4 C3 . 2_655 119.9(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 2_655 . 120.1 ?
C4 C5 C7 . . 121.1(3) ?
C4 C5 C6 . . 119.1(3) ?
C7 C5 C6 . . 119.8(3) ?
O2 C6 N1 . . 120.5(3) ?
O2 C6 C5 . . 123.1(3) ?
N1 C6 C5 . . 116.4(3) ?
C5 C7 C7 . 2_655 119.0(4) ?
C5 C7 C2 . . 121.9(3) ?
C7 C7 C2 2_655 . 119.1(4) ?
N2 C8 C9 . . 122.2(3) ?
N2 C8 H8 . . 118.9 ?
C9 C8 H8 . . 118.9 ?
C8 C9 C10 . . 119.2(3) ?
C8 C9 N1 . . 119.2(3) ?
C10 C9 N1 . . 121.5(3) ?
C11 C10 C9 . . 118.3(3) ?
C11 C10 H10 . . 120.9 ?
C9 C10 H10 . . 120.9 ?
C12 C11 C10 . . 119.8(3) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
N2 C12 C11 . . 122.0(3) ?
N2 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
O3 C13 N3 . . 120.6(3) ?
O3 C13 C14 . . 123.5(3) ?
N3 C13 C14 . . 116.0(3) ?
C15 C14 C19 . . 120.2(3) ?
C15 C14 C13 . . 119.5(3) ?
C19 C14 C13 . . 120.3(3) ?
C14 C15 C16 . 2_766 120.7(3) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 2_766 . 119.7 ?
C17 C16 C15 . 2_766 119.8(3) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 2_766 . 120.1 ?
C16 C17 C19 . . 121.0(3) ?
C16 C17 C18 . . 119.0(3) ?
C19 C17 C18 . . 120.0(3) ?
O4 C18 N3 . . 120.4(3) ?
O4 C18 C17 . . 123.6(3) ?
N3 C18 C17 . . 116.1(3) ?
C19 C19 C17 2_766 . 118.8(3) ?
C19 C19 C14 2_766 . 119.5(3) ?
C17 C19 C14 . . 121.7(3) ?
N4 C20 C21 . . 121.8(3) ?
N4 C20 H20 . . 119.1 ?
C21 C20 H20 . . 119.1 ?
C20 C21 C22 . . 119.9(3) ?
C20 C21 N3 . . 118.3(3) ?
C22 C21 N3 . . 121.7(3) ?
C21 C22 C23 . . 118.2(3) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C24 C23 C22 . . 119.6(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
N4 C24 C23 . . 121.7(3) ?
N4 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C2A C1A C6A . . 112.5(3) ?
C2A C1A B1 . . 125.2(3) ?
C6A C1A B1 . . 121.0(3) ?
F2A C2A C3A . . 115.9(3) ?
F2A C2A C1A . . 119.8(3) ?
C3A C2A C1A . . 124.2(3) ?
F3A C3A C4A . . 119.8(3) ?
F3A C3A C2A . . 120.1(3) ?
C4A C3A C2A . . 120.1(3) ?
F4A C4A C3A . . 120.4(3) ?
F4A C4A C5A . . 120.2(3) ?
C3A C4A C5A . . 119.4(3) ?
F5A C5A C6A . . 121.2(3) ?
F5A C5A C4A . . 120.2(3) ?
C6A C5A C4A . . 118.5(3) ?
F6A C6A C5A . . 115.9(3) ?
F6A C6A C1A . . 118.7(3) ?
C5A C6A C1A . . 125.3(3) ?
C8A C7A C12A . . 112.5(3) ?
C8A C7A B1 . . 125.6(3) ?
C12A C7A B1 . . 121.4(3) ?
F8A C8A C9A . . 115.4(3) ?
F8A C8A C7A . . 120.3(3) ?
C9A C8A C7A . . 124.2(3) ?
F9A C9A C10A . . 119.0(3) ?
F9A C9A C8A . . 120.6(3) ?
C10A C9A C8A . . 120.4(3) ?
F10A C10A C9A . . 121.3(3) ?
F10A C10A C11A . . 120.1(3) ?
C9A C10A C11A . . 118.6(3) ?
F11A C11A C12A . . 121.0(3) ?
F11A C11A C10A . . 120.2(3) ?
C12A C11A C10A . . 118.8(3) ?
F12A C12A C11A . . 115.9(3) ?
F12A C12A C7A . . 118.7(3) ?
C11A C12A C7A . . 125.4(3) ?
C14A C13A C18A . . 114.1(3) ?
C14A C13A B1 . . 118.7(3) ?
C18A C13A B1 . . 126.9(3) ?
F14A C14A C15A . . 117.1(3) ?
F14A C14A C13A . . 119.0(3) ?
C15A C14A C13A . . 123.9(4) ?
F15A C15A C16A . . 120.2(4) ?
F15A C15A C14A . . 120.5(4) ?
C16A C15A C14A . . 119.3(4) ?
F16A C16A C15A . . 120.6(4) ?
F16A C16A C17A . . 119.7(4) ?
C15A C16A C17A . . 119.7(3) ?
F17A C17A C16A . . 120.0(3) ?
F17A C17A C18A . . 120.6(4) ?
C16A C17A C18A . . 119.3(4) ?
F18A C18A C17A . . 115.5(3) ?
F18A C18A C13A . . 121.1(3) ?
C17A C18A C13A . . 123.5(3) ?
C2B C1B C6B . . 112.8(3) ?
C2B C1B B2 . . 120.7(3) ?
C6B C1B B2 . . 125.3(3) ?
F2B C2B C3B . . 116.2(3) ?
F2B C2B C1B . . 118.9(3) ?
C3B C2B C1B . . 124.9(3) ?
F3B C3B C2B . . 120.4(3) ?
F3B C3B C4B . . 119.8(3) ?
C2B C3B C4B . . 119.7(3) ?
F4B C4B C5B . . 120.8(3) ?
F4B C4B C3B . . 120.9(3) ?
C5B C4B C3B . . 118.2(3) ?
F5B C5B C4B . . 119.7(3) ?
F5B C5B C6B . . 120.1(3) ?
C4B C5B C6B . . 120.1(3) ?
F6B C6B C5B . . 115.2(3) ?
F6B C6B C1B . . 120.7(3) ?
C5B C6B C1B . . 124.1(3) ?
C8B C7B C12B . . 113.1(3) ?
C8B C7B B2 . . 119.6(3) ?
C12B C7B B2 . . 127.1(3) ?
F8B C8B C9B . . 116.2(3) ?
F8B C8B C7B . . 118.6(3) ?
C9B C8B C7B . . 125.2(3) ?
F9B C9B C10B . . 120.7(3) ?
F9B C9B C8B . . 120.7(3) ?
C10B C9B C8B . . 118.6(3) ?
F10B C10B C11B . . 121.2(3) ?
F10B C10B C9B . . 120.2(3) ?
C11B C10B C9B . . 118.7(3) ?
F11B C11B C10B . . 119.7(3) ?
F11B C11B C12B . . 119.6(3) ?
C10B C11B C12B . . 120.7(3) ?
F12B C12B C11B . . 115.5(3) ?
F12B C12B C7B . . 120.9(3) ?
C11B C12B C7B . . 123.6(3) ?
C14B C13B C18B . . 113.4(3) ?
C14B C13B B2 . . 130.7(3) ?
C18B C13B B2 . . 115.7(3) ?
F14B C14B C15B . . 115.8(3) ?
F14B C14B C13B . . 120.7(3) ?
C15B C14B C13B . . 123.5(3) ?
F15B C15B C16B . . 119.4(3) ?
F15B C15B C14B . . 120.5(3) ?
C16B C15B C14B . . 120.1(3) ?
F16B C16B C17B . . 120.6(3) ?
F16B C16B C15B . . 120.3(3) ?
C17B C16B C15B . . 119.1(3) ?
F17B C17B C18B . . 119.9(3) ?
F17B C17B C16B . . 121.1(3) ?
C18B C17B C16B . . 119.0(3) ?
F18B C18B C17B . . 116.5(3) ?
F18B C18B C13B . . 118.8(3) ?
C17B C18B C13B . . 124.7(3) ?
C6S C1S C2S . . 120.3(4) ?
C6S C1S C7S . . 118.4(4) ?
C2S C1S C7S . . 121.3(4) ?
C3S C2S C1S . . 118.5(5) ?
C3S C2S H2S . . 120.7 ?
C1S C2S H2S . . 120.7 ?
C4S C3S C2S . . 121.0(4) ?
C4S C3S H3S . . 119.5 ?
C2S C3S H3S . . 119.5 ?
C5S C4S C3S . . 120.2(5) ?
C5S C4S H4S . . 119.9 ?
C3S C4S H4S . . 119.9 ?
C4S C5S C6S . . 119.9(5) ?
C4S C5S H5S . . 120.1 ?
C6S C5S H5S . . 120.1 ?
C5S C6S C1S . . 120.1(4) ?
C5S C6S H6S . . 119.9 ?
C1S C6S H6S . . 119.9 ?
F7X C7S F7Z . . 106.1(3) ?
F7X C7S F7Y . . 106.1(3) ?
F7Z C7S F7Y . . 106.1(3) ?
F7X C7S C1S . . 114.0(4) ?
F7Z C7S C1S . . 112.0(4) ?
F7Y C7S C1S . . 112.1(3) ?
C1 N1 C6 . . 125.2(3) ?
C1 N1 C9 . . 118.5(3) ?
C6 N1 C9 . . 116.1(3) ?
C12 N2 C8 . . 118.4(3) ?
C12 N2 B1 . . 123.8(3) ?
C8 N2 B1 . . 116.8(3) ?
C13 N3 C18 . . 126.1(3) ?
C13 N3 C21 . . 117.2(2) ?
C18 N3 C21 . . 116.7(2) ?
C20 N4 C24 . . 118.8(3) ?
C20 N4 B2 . . 117.7(2) ?
C24 N4 B2 . . 122.7(2) ?

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

data_I_CCDC9
_audit_block_doi                 10.5517/cc14c26s
_database_code_depnum_ccdc_archive 'CCDC 1053324'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C9 H12)'
_chemical_formula_sum            'C78 H36 B2 F30 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1684.73

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.1604(11)
_cell_length_b                   21.035(2)
_cell_length_c                   14.8978(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.764(2)
_cell_angle_gamma                90
_cell_volume                     3446.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688

_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            40997
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_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.
;

_reflns_number_total             7108
_reflns_number_gt                5479
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1075
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         7108
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0499P)²+1.6753P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.19643(18) 0.82129(9) 0.06621(13) 0.0179(4) Uani d . 1 . .
C C1 -0.02165(17) 0.90680(8) 0.33435(12) 0.0222(4) Uani d . 1 . .
C C2 -0.02306(16) 0.92699(8) 0.42886(12) 0.0201(4) Uani d . 1 . .
C C3 -0.04523(17) 0.88242(8) 0.49165(13) 0.0240(4) Uani d . 1 . .
H H3 -0.0601 0.8394 0.4735 0.029 Uiso calc R 1 . .
C C4 -0.04588(17) 0.90015(8) 0.58213(12) 0.0227(4) Uani d . 1 . .
H H4 -0.0614 0.8692 0.6252 0.027 Uiso calc R 1 . .
C C5 0.02557(16) 1.01955(8) 0.29519(12) 0.0197(4) Uani d . 1 . .
C C6 0.02397(16) 1.03759(8) 0.39119(12) 0.0190(4) Uani d . 1 . .
C C7 0.00055(15) 0.99106(8) 0.45436(11) 0.0175(3) Uani d . 1 . .
C C8 0.08685(15) 0.89314(8) 0.16325(11) 0.0179(3) Uani d . 1 . .
H H8 0.1459 0.8782 0.2123 0.021 Uiso calc R 1 . .
C C9 0.00114(16) 0.93596(8) 0.18066(11) 0.0187(4) Uani d . 1 . .
C C10 -0.08474(16) 0.95887(8) 0.11056(12) 0.0216(4) Uani d . 1 . .
H H10 -0.143 0.9896 0.1215 0.026 Uiso calc R 1 . .
C C11 -0.08323(16) 0.93572(9) 0.02375(12) 0.0220(4) Uani d . 1 . .
H H11 -0.1419 0.9499 -0.026 0.026 Uiso calc R 1 . .
C C12 0.00341(15) 0.89210(8) 0.00987(12) 0.0192(4) Uani d . 1 . .
H H12 0.0027 0.8759 -0.0497 0.023 Uiso calc R 1 . .
C C1A 0.32735(16) 0.85924(9) 0.07840(11) 0.0195(4) Uani d . 1 . .
C C2A 0.42740(17) 0.82670(9) 0.05632(12) 0.0247(4) Uani d . 1 . .
C C3A 0.53806(18) 0.85406(11) 0.05117(13) 0.0332(5) Uani d . 1 . .
C C4A 0.55493(18) 0.91720(12) 0.07124(14) 0.0350(5) Uani d . 1 . .
C C5A 0.46185(18) 0.95190(10) 0.09561(13) 0.0299(4) Uani d . 1 . .
C C6A 0.35120(16) 0.92297(9) 0.09787(12) 0.0216(4) Uani d . 1 . .
C C7A 0.17349(16) 0.79488(8) -0.03909(12) 0.0203(4) Uani d . 1 . .
C C8A 0.15610(19) 0.73196(9) -0.06608(13) 0.0288(4) Uani d . 1 . .
C C9A 0.1515(2) 0.71157(9) -0.15485(14) 0.0333(5) Uani d . 1 . .
C C10A 0.16396(19) 0.75462(10) -0.22167(13) 0.0296(4) Uani d . 1 . .
C C11A 0.18051(16) 0.81762(9) -0.19921(12) 0.0245(4) Uani d . 1 . .
C C12A 0.18577(16) 0.83598(8) -0.11001(12) 0.0202(4) Uani d . 1 . .
C C13A 0.18696(17) 0.76757(8) 0.14456(12) 0.0212(4) Uani d . 1 . .
C C14A 0.27978(18) 0.74687(9) 0.21214(12) 0.0250(4) Uani d . 1 . .
C C15A 0.2640(2) 0.70332(9) 0.27893(13) 0.0317(5) Uani d . 1 . .
C C16A 0.1510(2) 0.67952(9) 0.28213(13) 0.0371(5) Uani d . 1 . .
C C17A 0.0541(2) 0.69909(10) 0.21798(14) 0.0360(5) Uani d . 1 . .
C C18A 0.07449(19) 0.74104(9) 0.15131(13) 0.0276(4) Uani d . 1 . .
C C1S 0.29057(18) 0.89305(9) 0.45914(13) 0.0293(4) Uani d . 1 . .
C C2S 0.29134(18) 0.91108(9) 0.54899(13) 0.0282(4) Uani d . 1 . .
H H2S 0.2763 0.88 0.592 0.034 Uiso calc R 1 . .
C C3S 0.31357(18) 0.97357(9) 0.57743(13) 0.0275(4) Uani d . 1 . .
C C4S 0.33324(17) 1.01879(9) 0.51386(14) 0.0288(4) Uani d . 1 . .
H H4S 0.3476 1.0617 0.5325 0.035 Uiso calc R 1 . .
C C5S 0.33236(17) 1.00249(10) 0.42292(14) 0.0292(4) Uani d . 1 . .
C C6S 0.31091(18) 0.93975(10) 0.39711(13) 0.0292(4) Uani d . 1 . .
H H6S 0.31 0.9282 0.3354 0.035 Uiso calc R 1 . .
C C7S 0.2701(2) 0.82481(11) 0.43038(16) 0.0447(6) Uani d . 1 . .
H H7Z 0.2609 0.7989 0.4834 0.067 Uiso calc R 1 . .
H H7Y 0.3398 0.8095 0.4044 0.067 Uiso calc R 1 . .
H H7X 0.1962 0.8216 0.3845 0.067 Uiso calc R 1 . .
C C8S 0.3183(2) 0.99179(11) 0.67613(14) 0.0384(5) Uani d . 1 . .
H H8Z 0.3654 1.031 0.689 0.058 Uiso calc R 1 . .
H H8X 0.3571 0.9576 0.7154 0.058 Uiso calc R 1 . .
H H8Y 0.2355 0.9985 0.688 0.058 Uiso calc R 1 . .
C C9S 0.3547(2) 1.05302(12) 0.35588(16) 0.0421(6) Uani d . 1 . .
H H9Z 0.3509 1.0339 0.2955 0.063 Uiso calc R 1 . .
H H9Y 0.4352 1.0718 0.3755 0.063 Uiso calc R 1 . .
H H9X 0.2925 1.0862 0.3531 0.063 Uiso calc R 1 . .
F F2A 0.41640(11) 0.76400(5) 0.03728(8) 0.0336(3) Uani d . 1 . .
F F3A 0.62878(11) 0.81980(7) 0.02708(8) 0.0475(4) Uani d . 1 . .
F F4A 0.66106(11) 0.94598(8) 0.06637(10) 0.0574(4) Uani d . 1 . .
F F5A 0.47655(12) 1.01435(6) 0.11463(9) 0.0438(3) Uani d . 1 . .
F F6A 0.26372(10) 0.96263(5) 0.11808(8) 0.0271(3) Uani d . 1 . .
F F8A 0.14541(13) 0.68587(5) -0.00496(8) 0.0421(3) Uani d . 1 . .
F F9A 0.13419(15) 0.64989(6) -0.17620(9) 0.0541(4) Uani d . 1 . .
F F10A 0.15885(12) 0.73570(6) -0.30781(8) 0.0431(3) Uani d . 1 . .
F F11A 0.19041(11) 0.86074(6) -0.26396(7) 0.0327(3) Uani d . 1 . .
F F12A 0.20469(10) 0.89892(5) -0.09267(7) 0.0239(2) Uani d . 1 . .
F F14A 0.39435(10) 0.76956(6) 0.21811(8) 0.0334(3) Uani d . 1 . .
F F15A 0.35944(13) 0.68592(6) 0.34203(8) 0.0456(3) Uani d . 1 . .
F F16A 0.13448(16) 0.63722(6) 0.34614(8) 0.0554(4) Uani d . 1 . .
F F17A -0.05733(14) 0.67640(7) 0.22043(9) 0.0551(4) Uani d . 1 . .
F F18A -0.02310(11) 0.75670(6) 0.08825(8) 0.0365(3) Uani d . 1 . .
N N1 0.00152(13) 0.95504(7) 0.27331(10) 0.0190(3) Uani d . 1 . .
N N2 0.08953(12) 0.87163(7) 0.07851(9) 0.0173(3) Uani d . 1 . .
O O1 -0.04033(14) 0.85277(6) 0.30747(9) 0.0326(3) Uani d . 1 . .
O O2 0.04576(12) 1.05647(6) 0.23718(9) 0.0270(3) 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
B1 N2 . 1.629(2) ?
B1 C13A . 1.641(3) ?
B1 C7A . 1.643(2) ?
B1 C1A . 1.648(3) ?
C1 O1 . 1.211(2) ?
C1 N1 . 1.415(2) ?
C1 C2 . 1.473(2) ?
C2 C3 . 1.376(2) ?
C2 C7 . 1.413(2) ?
C3 C4 . 1.400(3) ?
C3 H3 . 0.95 ?
C4 C6 3_576 1.378(2) ?
C4 H4 . 0.95 ?
C5 O2 . 1.211(2) ?
C5 N1 . 1.411(2) ?
C5 C6 . 1.483(2) ?
C6 C4 3_576 1.378(2) ?
C6 C7 . 1.413(2) ?
C7 C7 3_576 1.413(3) ?
C8 N2 . 1.346(2) ?
C8 C9 . 1.370(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.379(2) ?
C9 N1 . 1.437(2) ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.374(2) ?
C11 H11 . 0.95 ?
C12 N2 . 1.350(2) ?
C12 H12 . 0.95 ?
C1A C6A . 1.388(3) ?
C1A C2A . 1.396(2) ?
C2A F2A . 1.350(2) ?
C2A C3A . 1.376(3) ?
C3A F3A . 1.340(2) ?
C3A C4A . 1.367(3) ?
C4A F4A . 1.343(2) ?
C4A C5A . 1.368(3) ?
C5A F5A . 1.348(2) ?
C5A C6A . 1.382(3) ?
C6A F6A . 1.356(2) ?
C7A C8A . 1.387(3) ?
C7A C12A . 1.390(2) ?
C8A F8A . 1.349(2) ?
C8A C9A . 1.383(3) ?
C9A F9A . 1.342(2) ?
C9A C10A . 1.370(3) ?
C10A F10A . 1.336(2) ?
C10A C11A . 1.372(3) ?
C11A F11A . 1.342(2) ?
C11A C12A . 1.376(2) ?
C12A F12A . 1.359(2) ?
C13A C14A . 1.387(3) ?
C13A C18A . 1.393(3) ?
C14A F14A . 1.354(2) ?
C14A C15A . 1.386(3) ?
C15A F15A . 1.346(2) ?
C15A C16A . 1.365(3) ?
C16A F16A . 1.340(2) ?
C16A C17A . 1.379(3) ?
C17A F17A . 1.338(2) ?
C17A C18A . 1.376(3) ?
C18A F18A . 1.353(2) ?
C1S C2S . 1.390(3) ?
C1S C6S . 1.393(3) ?
C1S C7S . 1.504(3) ?
C2S C3S . 1.390(3) ?
C2S H2S . 0.95 ?
C3S C4S . 1.386(3) ?
C3S C8S . 1.512(3) ?
C4S C5S . 1.396(3) ?
C4S H4S . 0.95 ?
C5S C6S . 1.384(3) ?
C5S C9S . 1.508(3) ?
C6S H6S . 0.95 ?
C7S H7Z . 0.98 ?
C7S H7Y . 0.98 ?
C7S H7X . 0.98 ?
C8S H8Z . 0.98 ?
C8S H8X . 0.98 ?
C8S H8Y . 0.98 ?
C9S H9Z . 0.98 ?
C9S H9Y . 0.98 ?
C9S H9X . 0.98 ?

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
N2 B1 C13A . . 103.35(13) ?
N2 B1 C7A . . 109.20(14) ?
C13A B1 C7A . . 115.34(14) ?
N2 B1 C1A . . 108.99(14) ?
C13A B1 C1A . . 114.71(15) ?
C7A B1 C1A . . 105.11(14) ?
O1 C1 N1 . . 120.01(16) ?
O1 C1 C2 . . 123.87(16) ?
N1 C1 C2 . . 116.11(15) ?
C3 C2 C7 . . 120.93(16) ?
C3 C2 C1 . . 119.05(16) ?
C7 C2 C1 . . 120.01(15) ?
C2 C3 C4 . . 120.27(16) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C6 C4 C3 3_576 . 120.07(16) ?
C6 C4 H4 3_576 . 120.0 ?
C3 C4 H4 . . 120.0 ?
O2 C5 N1 . . 120.20(16) ?
O2 C5 C6 . . 123.95(16) ?
N1 C5 C6 . . 115.85(15) ?
C4 C6 C7 3_576 . 120.68(16) ?
C4 C6 C5 3_576 . 119.37(15) ?
C7 C6 C5 . . 119.95(15) ?
C6 C7 C2 . . 121.94(16) ?
C6 C7 C7 . 3_576 119.30(19) ?
C2 C7 C7 . 3_576 118.75(19) ?
N2 C8 C9 . . 121.71(16) ?
N2 C8 H8 . . 119.1 ?
C9 C8 H8 . . 119.1 ?
C8 C9 C10 . . 120.28(16) ?
C8 C9 N1 . . 118.48(15) ?
C10 C9 N1 . . 121.22(15) ?
C9 C10 C11 . . 117.86(16) ?
C9 C10 H10 . . 121.1 ?
C11 C10 H10 . . 121.1 ?
C12 C11 C10 . . 119.73(16) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
N2 C12 C11 . . 121.86(16) ?
N2 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
C6A C1A C2A . . 112.97(16) ?
C6A C1A B1 . . 128.76(15) ?
C2A C1A B1 . . 117.80(16) ?
F2A C2A C3A . . 116.56(17) ?
F2A C2A C1A . . 118.73(17) ?
C3A C2A C1A . . 124.71(19) ?
F3A C3A C4A . . 119.90(19) ?
F3A C3A C2A . . 121.1(2) ?
C4A C3A C2A . . 119.05(18) ?
F4A C4A C3A . . 121.1(2) ?
F4A C4A C5A . . 119.4(2) ?
C3A C4A C5A . . 119.58(18) ?
F5A C5A C4A . . 120.32(18) ?
F5A C5A C6A . . 120.08(18) ?
C4A C5A C6A . . 119.56(19) ?
F6A C6A C5A . . 114.47(17) ?
F6A C6A C1A . . 121.39(15) ?
C5A C6A C1A . . 124.10(17) ?
C8A C7A C12A . . 113.59(16) ?
C8A C7A B1 . . 126.22(16) ?
C12A C7A B1 . . 119.74(15) ?
F8A C8A C9A . . 115.43(17) ?
F8A C8A C7A . . 120.93(16) ?
C9A C8A C7A . . 123.62(18) ?
F9A C9A C10A . . 119.66(17) ?
F9A C9A C8A . . 120.47(18) ?
C10A C9A C8A . . 119.86(18) ?
F10A C10A C9A . . 120.54(18) ?
F10A C10A C11A . . 120.29(18) ?
C9A C10A C11A . . 119.17(17) ?
F11A C11A C10A . . 120.11(16) ?
F11A C11A C12A . . 120.62(17) ?
C10A C11A C12A . . 119.26(17) ?
F12A C12A C11A . . 115.91(16) ?
F12A C12A C7A . . 119.60(15) ?
C11A C12A C7A . . 124.49(17) ?
C14A C13A C18A . . 113.15(17) ?
C14A C13A B1 . . 127.05(17) ?
C18A C13A B1 . . 119.66(16) ?
F14A C14A C15A . . 114.82(17) ?
F14A C14A C13A . . 121.20(16) ?
C15A C14A C13A . . 123.97(19) ?
F15A C15A C16A . . 120.14(18) ?
F15A C15A C14A . . 119.9(2) ?
C16A C15A C14A . . 119.89(19) ?
F16A C16A C15A . . 120.5(2) ?
F16A C16A C17A . . 120.4(2) ?
C15A C16A C17A . . 119.12(18) ?
F17A C17A C18A . . 121.1(2) ?
F17A C17A C16A . . 119.84(19) ?
C18A C17A C16A . . 119.1(2) ?
F18A C18A C17A . . 116.44(18) ?
F18A C18A C13A . . 118.79(17) ?
C17A C18A C13A . . 124.77(19) ?
C2S C1S C6S . . 118.12(18) ?
C2S C1S C7S . . 120.70(19) ?
C6S C1S C7S . . 121.18(19) ?
C1S C2S C3S . . 121.53(18) ?
C1S C2S H2S . . 119.2 ?
C3S C2S H2S . . 119.2 ?
C4S C3S C2S . . 118.78(18) ?
C4S C3S C8S . . 120.48(18) ?
C2S C3S C8S . . 120.73(18) ?
C3S C4S C5S . . 121.26(18) ?
C3S C4S H4S . . 119.4 ?
C5S C4S H4S . . 119.4 ?
C6S C5S C4S . . 118.43(18) ?
C6S C5S C9S . . 121.90(19) ?
C4S C5S C9S . . 119.67(19) ?
C5S C6S C1S . . 121.87(18) ?
C5S C6S H6S . . 119.1 ?
C1S C6S H6S . . 119.1 ?
C1S C7S H7Z . . 109.5 ?
C1S C7S H7Y . . 109.5 ?
H7Z C7S H7Y . . 109.5 ?
C1S C7S H7X . . 109.5 ?
H7Z C7S H7X . . 109.5 ?
H7Y C7S H7X . . 109.5 ?
C3S C8S H8Z . . 109.5 ?
C3S C8S H8X . . 109.5 ?
H8Z C8S H8X . . 109.5 ?
C3S C8S H8Y . . 109.5 ?
H8Z C8S H8Y . . 109.5 ?
H8X C8S H8Y . . 109.5 ?
C5S C9S H9Z . . 109.5 ?
C5S C9S H9Y . . 109.5 ?
H9Z C9S H9Y . . 109.5 ?
C5S C9S H9X . . 109.5 ?
H9Z C9S H9X . . 109.5 ?
H9Y C9S H9X . . 109.5 ?
C5 N1 C1 . . 126.13(14) ?
C5 N1 C9 . . 117.39(14) ?
C1 N1 C9 . . 116.48(14) ?
C8 N2 C12 . . 118.51(15) ?
C8 N2 B1 . . 117.21(14) ?
C12 N2 B1 . . 124.28(14) ?

####################################################################### 
# 
# 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_I_CCDC10
_audit_block_doi                 10.5517/cc14c23p
_database_code_depnum_ccdc_archive 'CCDC 1053321'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.5b04178 2015
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C7 H7 F)'
_chemical_formula_sum            'C74 H26 B2 F32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1664.61

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.0295(19)
_cell_length_b                   20.6089(19)
_cell_length_c                   16.3863(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.0920(10)
_cell_angle_gamma                90
_cell_volume                     6530.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            89224
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_full        28.62
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22

_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.
;

_reflns_number_total             16627
_reflns_number_gt                8400
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1709
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_number_reflns         16627
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+3.9239P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 1.08939(19) 0.66106(18) 0.1690(2) 0.0181(8) Uani d . 1 . .
B B2 0.4148(2) 0.31958(18) 0.3558(2) 0.0200(8) Uani d . 1 . .
C C1 0.62927(17) 0.51745(16) 0.3494(2) 0.0219(7) Uani d . 1 . .
C C2 0.68210(16) 0.53603(16) 0.3052(2) 0.0194(7) Uani d . 1 . .
C C3 0.69280(17) 0.60052(16) 0.2913(2) 0.0239(8) Uani d . 1 . .
H H3 0.6666 0.6328 0.3105 0.029 Uiso calc R 1 . .
C C4 0.74200(17) 0.61868(16) 0.2490(2) 0.0234(8) Uani d . 1 . .
H H4 0.7491 0.6633 0.2394 0.028 Uiso calc R 1 . .
C C5 0.78004(16) 0.57269(15) 0.2212(2) 0.0189(7) Uani d . 1 . .
C C6 0.83230(17) 0.59338(16) 0.1764(2) 0.0205(7) Uani d . 1 . .
C C7 0.86120(16) 0.47637(16) 0.1597(2) 0.0202(7) Uani d . 1 . .
C C8 0.80866(15) 0.45767(15) 0.2050(2) 0.0176(7) Uani d . 1 . .
C C9 0.79737(17) 0.39314(16) 0.2179(2) 0.0208(7) Uani d . 1 . .
H H9 0.8233 0.361 0.198 0.025 Uiso calc R 1 . .
C C10 0.74789(17) 0.37443(16) 0.2602(2) 0.0241(8) Uani d . 1 . .
H H10 0.7404 0.3297 0.2687 0.029 Uiso calc R 1 . .
C C11 0.71001(16) 0.42095(16) 0.2895(2) 0.0204(7) Uani d . 1 . .
C C12 0.65844(17) 0.40031(16) 0.3345(2) 0.0210(7) Uani d . 1 . .
C C13 0.72082(16) 0.48748(15) 0.2773(2) 0.0182(7) Uani d . 1 . .
C C14 0.77037(16) 0.50619(15) 0.2338(2) 0.0178(7) Uani d . 1 . .
C C15 0.51891(16) 0.39324(16) 0.3683(2) 0.0195(7) Uani d . 1 . .
H H15 0.5133 0.3831 0.3103 0.023 Uiso calc R 1 . .
C C16 0.57300(16) 0.43177(16) 0.4092(2) 0.0192(7) Uani d . 1 . .
C C17 0.58074(16) 0.44923(16) 0.4927(2) 0.0209(7) Uani d . 1 . .
H H17 0.6176 0.4766 0.5213 0.025 Uiso calc R 1 . .
C C18 0.53334(16) 0.42570(16) 0.5331(2) 0.0207(7) Uani d . 1 . .
H H18 0.5368 0.4372 0.5902 0.025 Uiso calc R 1 . .
C C19 0.48085(16) 0.38541(15) 0.4902(2) 0.0197(7) Uani d . 1 . .
H H19 0.4491 0.3686 0.5191 0.024 Uiso calc R 1 . .
C C20 0.97536(16) 0.59850(15) 0.1486(2) 0.0181(7) Uani d . 1 . .
H H20 0.9799 0.6089 0.2062 0.022 Uiso calc R 1 . .
C C21 0.91942(16) 0.56385(15) 0.1057(2) 0.0163(7) Uani d . 1 . .
C C22 0.91064(17) 0.54971(15) 0.0214(2) 0.0200(7) Uani d . 1 . .
H H22 0.8715 0.5259 -0.0093 0.024 Uiso calc R 1 . .
C C23 0.96046(16) 0.57114(16) -0.0175(2) 0.0201(7) Uani d . 1 . .
H H23 0.9558 0.5625 -0.0757 0.024 Uiso calc R 1 . .
C C24 1.01635(16) 0.60489(15) 0.0290(2) 0.0188(7) Uani d . 1 . .
H H24 1.0504 0.6192 0.0021 0.023 Uiso calc R 1 . .
C C1A 0.35517(17) 0.36080(16) 0.2892(2) 0.0200(7) Uani d . 1 . .
C C2A 0.34865(17) 0.42771(16) 0.2808(2) 0.0215(7) Uani d . 1 . .
C C3A 0.29009(18) 0.45881(16) 0.2345(2) 0.0228(7) Uani d . 1 . .
C C4A 0.23272(17) 0.42322(18) 0.1969(2) 0.0247(8) Uani d . 1 . .
C C5A 0.23532(17) 0.35635(17) 0.2026(2) 0.0232(8) Uani d . 1 . .
C C6A 0.29582(17) 0.32779(16) 0.2452(2) 0.0220(7) Uani d . 1 . .
C C7A 0.37344(17) 0.28386(17) 0.4183(2) 0.0239(8) Uani d . 1 . .
C C8A 0.36792(19) 0.21793(19) 0.4275(2) 0.0298(9) Uani d . 1 . .
C C9A 0.3218(2) 0.1890(2) 0.4668(3) 0.0400(10) Uani d . 1 . .
C C10A 0.2796(2) 0.2270(2) 0.4996(3) 0.0431(11) Uani d . 1 . .
C C11A 0.2831(2) 0.2926(2) 0.4941(2) 0.0396(10) Uani d . 1 . .
C C12A 0.32899(18) 0.31960(18) 0.4537(2) 0.0267(8) Uani d . 1 . .
C C13A 0.46110(17) 0.27067(15) 0.3137(2) 0.0202(7) Uani d . 1 . .
C C14A 0.51926(18) 0.24121(16) 0.3658(2) 0.0249(8) Uani d . 1 . .
C C15A 0.56690(19) 0.20558(18) 0.3376(3) 0.0317(9) Uani d . 1 . .
C C16A 0.5571(2) 0.19734(19) 0.2519(3) 0.0360(9) Uani d . 1 . .
C C17A 0.5007(2) 0.22426(18) 0.1979(2) 0.0317(9) Uani d . 1 . .
C C18A 0.45441(18) 0.26029(16) 0.2288(2) 0.0240(8) Uani d . 1 . .
C C1B 1.04945(17) 0.72048(16) 0.2036(2) 0.0196(7) Uani d . 1 . .
C C2B 1.00218(18) 0.75831(16) 0.1459(2) 0.0231(7) Uani d . 1 . .
C C3B 0.96481(19) 0.80896(17) 0.1663(2) 0.0280(8) Uani d . 1 . .
C C4B 0.97402(19) 0.82475(17) 0.2505(2) 0.0282(8) Uani d . 1 . .
C C5B 1.01869(19) 0.78863(17) 0.3104(2) 0.0250(8) Uani d . 1 . .
C C6B 1.05486(17) 0.73811(16) 0.2873(2) 0.0220(7) Uani d . 1 . .
C C7B 1.13860(16) 0.68363(16) 0.1084(2) 0.0193(7) Uani d . 1 . .
C C8B 1.17431(17) 0.63698(16) 0.0754(2) 0.0195(7) Uani d . 1 . .
C C9B 1.21817(17) 0.64980(17) 0.0247(2) 0.0246(8) Uani d . 1 . .
C C10B 1.22941(18) 0.71285(18) 0.0061(2) 0.0274(8) Uani d . 1 . .
C C11B 1.19725(18) 0.76170(16) 0.0382(2) 0.0248(8) Uani d . 1 . .
C C12B 1.15371(17) 0.74639(16) 0.0890(2) 0.0227(7) Uani d . 1 . .
C C13B 1.13622(16) 0.61583(16) 0.2456(2) 0.0198(7) Uani d . 1 . .
C C14B 1.12579(16) 0.55213(16) 0.2665(2) 0.0210(7) Uani d . 1 . .
C C15B 1.16727(18) 0.51970(17) 0.3344(2) 0.0256(8) Uani d . 1 . .
C C16B 1.22424(18) 0.55031(18) 0.3843(2) 0.0259(8) Uani d . 1 . .
C C17B 1.23991(16) 0.61268(17) 0.3651(2) 0.0223(7) Uani d . 1 . .
C C18B 1.19611(17) 0.64326(15) 0.2974(2) 0.0206(7) Uani d . 1 . .
C C1S 0.4965(3) 0.5120(2) 0.8699(3) 0.0502(12) Uani d . 1 . .
C C2S 0.4374(2) 0.4928(2) 0.8910(3) 0.0431(11) Uani d . 1 . .
H H2S 0.4232 0.4487 0.8851 0.052 Uiso calc R 1 . .
C C3S 0.3991(2) 0.5376(3) 0.9207(3) 0.0533(13) Uani d . 1 . .
C C4S 0.4148(4) 0.6015(3) 0.9293(3) 0.0722(18) Uani d . 1 . .
H H4S 0.3865 0.6317 0.9487 0.087 Uiso calc R 1 . .
C C5S 0.4752(4) 0.6207(3) 0.9081(3) 0.086(2) Uani d . 1 . .
H H5S 0.4886 0.6651 0.9136 0.103 Uiso calc R 1 . .
C C6S 0.5154(3) 0.5772(3) 0.8796(3) 0.0682(16) Uani d . 1 . .
H H6S 0.5565 0.5914 0.8663 0.082 Uiso calc R 1 . .
C C7S 0.5402(3) 0.4641(3) 0.8396(3) 0.0779(18) Uani d . 1 . .
H H7Y 0.5891 0.4748 0.8632 0.117 Uiso calc R 1 . .
H H7Z 0.5293 0.4655 0.7777 0.117 Uiso calc R 1 . .
H H7X 0.531 0.4205 0.8578 0.117 Uiso calc R 1 . .
C C8S 0.0764(2) 0.40663(19) 0.6008(2) 0.0341(9) Uani d . 1 . .
C C9S 0.0243(2) 0.4387(2) 0.6268(2) 0.0395(10) Uani d . 1 . .
H H9S -0.0078 0.4137 0.6471 0.047 Uiso calc R 1 . .
C C10S 0.0176(2) 0.5058(2) 0.6242(3) 0.0457(11) Uani d . 1 . .
H H10S -0.0181 0.5264 0.6432 0.055 Uiso calc R 1 . .
C C11S 0.0635(2) 0.5420(2) 0.5935(2) 0.0404(10) Uani d . 1 . .
H H11S 0.0604 0.588 0.5913 0.049 Uiso calc R 1 . .
C C12S 0.1140(2) 0.5098(2) 0.5663(3) 0.0391(10) Uani d . 1 . .
C C13S 0.1220(2) 0.44361(19) 0.5692(2) 0.0347(9) Uani d . 1 . .
H H13S 0.1578 0.4236 0.55 0.042 Uiso calc R 1 . .
C C14S 0.0828(2) 0.3337(2) 0.6059(3) 0.0474(11) Uani d . 1 . .
H H14Z 0.1151 0.3192 0.5739 0.071 Uiso calc R 1 . .
H H14Y 0.0373 0.3141 0.582 0.071 Uiso calc R 1 . .
H H14X 0.1001 0.3206 0.6651 0.071 Uiso calc R 1 . .
F F2A 0.40070(10) 0.46780(9) 0.32136(12) 0.0266(5) Uani d . 1 . .
F F3A 0.28813(10) 0.52403(9) 0.22868(13) 0.0299(5) Uani d . 1 . .
F F4A 0.17354(10) 0.45231(10) 0.15589(13) 0.0322(5) Uani d . 1 . .
F F5A 0.17912(10) 0.32098(10) 0.16689(13) 0.0304(5) Uani d . 1 . .
F F6A 0.29657(10) 0.26201(9) 0.24783(13) 0.0286(5) Uani d . 1 . .
F F8A 0.40549(12) 0.17566(10) 0.39430(14) 0.0374(5) Uani d . 1 . .
F F9A 0.31879(14) 0.12362(12) 0.47190(16) 0.0569(7) Uani d . 1 . .
F F10A 0.23430(14) 0.19910(15) 0.53686(16) 0.0677(9) Uani d . 1 . .
F F11A 0.24169(12) 0.33094(14) 0.52619(15) 0.0552(7) Uani d . 1 . .
F F12A 0.32850(10) 0.38510(11) 0.44807(13) 0.0335(5) Uani d . 1 . .
F F14A 0.53163(10) 0.24796(10) 0.45080(12) 0.0297(5) Uani d . 1 . .
F F15A 0.62255(11) 0.17981(11) 0.39179(15) 0.0450(6) Uani d . 1 . .
F F16A 0.60272(13) 0.16264(12) 0.22248(16) 0.0562(7) Uani d . 1 . .
F F17A 0.49079(13) 0.21771(11) 0.11340(14) 0.0453(6) Uani d . 1 . .
F F18A 0.40135(11) 0.28668(10) 0.16918(12) 0.0310(5) Uani d . 1 . .
F F2B 0.99201(10) 0.74603(9) 0.06212(12) 0.0291(5) Uani d . 1 . .
F F3B 0.92065(12) 0.84306(11) 0.10602(14) 0.0426(6) Uani d . 1 . .
F F4B 0.93851(12) 0.87383(10) 0.27271(14) 0.0392(6) Uani d . 1 . .
F F5B 1.02698(11) 0.80214(10) 0.39327(13) 0.0356(5) Uani d . 1 . .
F F6B 1.09610(10) 0.70500(10) 0.35242(12) 0.0298(5) Uani d . 1 . .
F F8B 1.16461(9) 0.57333(9) 0.09057(12) 0.0240(4) Uani d . 1 . .
F F9B 1.24958(10) 0.60115(10) -0.00525(13) 0.0319(5) Uani d . 1 . .
F F10B 1.27105(11) 0.72655(11) -0.04399(14) 0.0381(6) Uani d . 1 . .
F F11B 1.20779(11) 0.82401(10) 0.02106(14) 0.0352(5) Uani d . 1 . .
F F12B 1.12589(10) 0.79823(9) 0.11892(13) 0.0302(5) Uani d . 1 . .
F F14B 1.07237(9) 0.51679(9) 0.21904(12) 0.0266(5) Uani d . 1 . .
F F15B 1.15349(10) 0.45819(10) 0.35163(14) 0.0357(5) Uani d . 1 . .
F F16B 1.26509(10) 0.51888(11) 0.45134(13) 0.0361(5) Uani d . 1 . .
F F17B 1.29720(10) 0.64165(10) 0.41148(13) 0.0294(5) Uani d . 1 . .
F F18B 1.21192(10) 0.70557(9) 0.28317(12) 0.0280(5) Uani d . 1 . .
F F3S 0.34112(16) 0.51656(19) 0.9417(2) 0.0918(11) Uani d . 1 . .
F F12S 0.15752(15) 0.54557(14) 0.53621(19) 0.0676(8) Uani d . 1 . .
N N1 0.62221(13) 0.45103(13) 0.36315(17) 0.0189(6) Uani d . 1 . .
N N2 0.86917(13) 0.54381(12) 0.14925(17) 0.0177(6) Uani d . 1 . .
N N3 0.47326(13) 0.36926(12) 0.40884(16) 0.0170(6) Uani d . 1 . .
N N4 1.02479(13) 0.61863(12) 0.11155(16) 0.0161(6) Uani d . 1 . .
O O1 0.59289(12) 0.55660(11) 0.37311(16) 0.0286(6) Uani d . 1 . .
O O2 0.84333(13) 0.64974(11) 0.16386(16) 0.0292(6) Uani d . 1 . .
O O3 0.89642(12) 0.43793(11) 0.13390(15) 0.0254(5) Uani d . 1 . .
O O4 0.64616(12) 0.34436(11) 0.34683(17) 0.0306(6) 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
B1 C7B . 1.638(5) ?
B1 N4 . 1.641(4) ?
B1 C1B . 1.642(5) ?
B1 C13B . 1.647(5) ?
B2 N3 . 1.626(5) ?
B2 C1A . 1.632(5) ?
B2 C13A . 1.639(5) ?
B2 C7A . 1.649(5) ?
C1 O1 . 1.217(4) ?
C1 N1 . 1.400(4) ?
C1 C2 . 1.480(4) ?
C2 C3 . 1.375(5) ?
C2 C13 . 1.413(4) ?
C3 C4 . 1.396(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.366(4) ?
C4 H4 . 0.95 ?
C5 C14 . 1.407(4) ?
C5 C6 . 1.489(4) ?
C6 O2 . 1.210(4) ?
C6 N2 . 1.399(4) ?
C7 O3 . 1.208(4) ?
C7 N2 . 1.415(4) ?
C7 C8 . 1.488(4) ?
C8 C9 . 1.375(4) ?
C8 C14 . 1.414(4) ?
C9 C10 . 1.403(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(5) ?
C10 H10 . 0.95 ?
C11 C13 . 1.411(4) ?
C11 C12 . 1.479(4) ?
C12 O4 . 1.207(4) ?
C12 N1 . 1.420(4) ?
C13 C14 . 1.418(4) ?
C15 N3 . 1.356(4) ?
C15 C16 . 1.370(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.383(5) ?
C16 N1 . 1.444(4) ?
C17 C18 . 1.380(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(4) ?
C18 H18 . 0.95 ?
C19 N3 . 1.344(4) ?
C19 H19 . 0.95 ?
C20 N4 . 1.354(4) ?
C20 C21 . 1.360(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.377(4) ?
C21 N2 . 1.438(4) ?
C22 C23 . 1.389(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.369(4) ?
C23 H23 . 0.95 ?
C24 N4 . 1.349(4) ?
C24 H24 . 0.95 ?
C1A C2A . 1.389(5) ?
C1A C6A . 1.396(5) ?
C2A F2A . 1.360(4) ?
C2A C3A . 1.378(5) ?
C3A F3A . 1.348(4) ?
C3A C4A . 1.367(5) ?
C4A F4A . 1.342(4) ?
C4A C5A . 1.381(5) ?
C5A F5A . 1.341(4) ?
C5A C6A . 1.364(5) ?
C6A F6A . 1.356(4) ?
C7A C8A . 1.375(5) ?
C7A C12A . 1.394(5) ?
C8A F8A . 1.354(4) ?
C8A C9A . 1.391(5) ?
C9A F9A . 1.351(5) ?
C9A C10A . 1.363(6) ?
C10A F10A . 1.347(4) ?
C10A C11A . 1.358(6) ?
C11A F11A . 1.347(5) ?
C11A C12A . 1.381(5) ?
C12A F12A . 1.353(4) ?
C13A C18A . 1.379(5) ?
C13A C14A . 1.392(5) ?
C14A F14A . 1.357(4) ?
C14A C15A . 1.376(5) ?
C15A F15A . 1.341(4) ?
C15A C16A . 1.377(5) ?
C16A F16A . 1.344(4) ?
C16A C17A . 1.359(5) ?
C17A F17A . 1.353(4) ?
C17A C18A . 1.384(5) ?
C18A F18A . 1.356(4) ?
C1B C2B . 1.390(5) ?
C1B C6B . 1.396(5) ?
C2B F2B . 1.358(4) ?
C2B C3B . 1.375(5) ?
C3B F3B . 1.340(4) ?
C3B C4B . 1.383(5) ?
C4B F4B . 1.340(4) ?
C4B C5B . 1.364(5) ?
C5B F5B . 1.354(4) ?
C5B C6B . 1.376(5) ?
C6B F6B . 1.352(4) ?
C7B C12B . 1.384(5) ?
C7B C8B . 1.390(4) ?
C8B F8B . 1.359(4) ?
C8B C9B . 1.382(4) ?
C9B F9B . 1.343(4) ?
C9B C10B . 1.367(5) ?
C10B F10B . 1.343(4) ?
C10B C11B . 1.372(5) ?
C11B F11B . 1.343(4) ?
C11B C12B . 1.390(5) ?
C12B F12B . 1.354(4) ?
C13B C14B . 1.386(5) ?
C13B C18B . 1.396(5) ?
C14B F14B . 1.359(4) ?
C14B C15B . 1.376(5) ?
C15B F15B . 1.343(4) ?
C15B C16B . 1.372(5) ?
C16B F16B . 1.352(4) ?
C16B C17B . 1.379(5) ?
C17B F17B . 1.340(4) ?
C17B C18B . 1.375(5) ?
C18B F18B . 1.357(4) ?
C1S C2S . 1.376(6) ?
C1S C6S . 1.393(7) ?
C1S C7S . 1.488(7) ?
C2S C3S . 1.368(6) ?
C2S H2S . 0.95 ?
C3S C4S . 1.354(7) ?
C3S F3S . 1.365(6) ?
C4S C5S . 1.400(9) ?
C4S H4S . 0.95 ?
C5S C6S . 1.366(8) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S H7Y . 0.98 ?
C7S H7Z . 0.98 ?
C7S H7X . 0.98 ?
C8S C13S . 1.389(5) ?
C8S C9S . 1.391(6) ?
C8S C14S . 1.508(5) ?
C9S C10S . 1.390(6) ?
C9S H9S . 0.95 ?
C10S C11S . 1.375(6) ?
C10S H10S . 0.95 ?
C11S C12S . 1.380(6) ?
C11S H11S . 0.95 ?
C12S F12S . 1.330(4) ?
C12S C13S . 1.372(6) ?
C13S H13S . 0.95 ?
C14S H14Z . 0.98 ?
C14S H14Y . 0.98 ?
C14S H14X . 0.98 ?

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
C7B B1 N4 . . 108.2(3) ?
C7B B1 C1B . . 114.9(3) ?
N4 B1 C1B . . 102.3(2) ?
C7B B1 C13B . . 108.0(3) ?
N4 B1 C13B . . 110.1(3) ?
C1B B1 C13B . . 113.0(3) ?
N3 B2 C1A . . 109.3(3) ?
N3 B2 C13A . . 101.8(2) ?
C1A B2 C13A . . 115.7(3) ?
N3 B2 C7A . . 111.0(3) ?
C1A B2 C7A . . 104.4(3) ?
C13A B2 C7A . . 114.7(3) ?
O1 C1 N1 . . 120.2(3) ?
O1 C1 C2 . . 123.3(3) ?
N1 C1 C2 . . 116.5(3) ?
C3 C2 C13 . . 120.6(3) ?
C3 C2 C1 . . 119.6(3) ?
C13 C2 C1 . . 119.9(3) ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3 . . 119.9 ?
C4 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.4(3) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C14 . . 121.1(3) ?
C4 C5 C6 . . 119.4(3) ?
C14 C5 C6 . . 119.5(3) ?
O2 C6 N2 . . 120.8(3) ?
O2 C6 C5 . . 122.8(3) ?
N2 C6 C5 . . 116.4(3) ?
O3 C7 N2 . . 120.5(3) ?
O3 C7 C8 . . 123.9(3) ?
N2 C7 C8 . . 115.6(3) ?
C9 C8 C14 . . 120.5(3) ?
C9 C8 C7 . . 119.6(3) ?
C14 C8 C7 . . 119.9(3) ?
C8 C9 C10 . . 120.5(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 120.2(3) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C13 . . 120.4(3) ?
C10 C11 C12 . . 119.4(3) ?
C13 C11 C12 . . 120.2(3) ?
O4 C12 N1 . . 120.3(3) ?
O4 C12 C11 . . 123.9(3) ?
N1 C12 C11 . . 115.9(3) ?
C11 C13 C2 . . 121.7(3) ?
C11 C13 C14 . . 119.3(3) ?
C2 C13 C14 . . 119.0(3) ?
C5 C14 C8 . . 122.1(3) ?
C5 C14 C13 . . 118.7(3) ?
C8 C14 C13 . . 119.2(3) ?
N3 C15 C16 . . 121.3(3) ?
N3 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C15 C16 C17 . . 120.4(3) ?
C15 C16 N1 . . 117.6(3) ?
C17 C16 N1 . . 121.9(3) ?
C18 C17 C16 . . 118.0(3) ?
C18 C17 H17 . . 121.0 ?
C16 C17 H17 . . 121.0 ?
C19 C18 C17 . . 119.7(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
N3 C19 C18 . . 121.9(3) ?
N3 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
N4 C20 C21 . . 122.0(3) ?
N4 C20 H20 . . 119.0 ?
C21 C20 H20 . . 119.0 ?
C20 C21 C22 . . 120.2(3) ?
C20 C21 N2 . . 118.9(3) ?
C22 C21 N2 . . 120.9(3) ?
C21 C22 C23 . . 118.3(3) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C24 C23 C22 . . 119.1(3) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
N4 C24 C23 . . 122.4(3) ?
N4 C24 H24 . . 118.8 ?
C23 C24 H24 . . 118.8 ?
C2A C1A C6A . . 112.8(3) ?
C2A C1A B2 . . 128.1(3) ?
C6A C1A B2 . . 117.9(3) ?
F2A C2A C3A . . 114.9(3) ?
F2A C2A C1A . . 121.0(3) ?
C3A C2A C1A . . 124.1(3) ?
F3A C3A C4A . . 119.8(3) ?
F3A C3A C2A . . 120.5(3) ?
C4A C3A C2A . . 119.6(3) ?
F4A C4A C3A . . 121.0(3) ?
F4A C4A C5A . . 119.5(3) ?
C3A C4A C5A . . 119.5(3) ?
F5A C5A C6A . . 121.4(3) ?
F5A C5A C4A . . 120.0(3) ?
C6A C5A C4A . . 118.6(3) ?
F6A C6A C5A . . 116.7(3) ?
F6A C6A C1A . . 118.0(3) ?
C5A C6A C1A . . 125.2(3) ?
C8A C7A C12A . . 113.5(3) ?
C8A C7A B2 . . 125.2(3) ?
C12A C7A B2 . . 120.1(3) ?
F8A C8A C7A . . 121.5(3) ?
F8A C8A C9A . . 114.5(3) ?
C7A C8A C9A . . 123.9(4) ?
F9A C9A C10A . . 120.4(4) ?
F9A C9A C8A . . 120.2(4) ?
C10A C9A C8A . . 119.4(4) ?
F10A C10A C11A . . 120.5(4) ?
F10A C10A C9A . . 119.5(4) ?
C11A C10A C9A . . 119.9(4) ?
F11A C11A C10A . . 120.6(4) ?
F11A C11A C12A . . 120.3(4) ?
C10A C11A C12A . . 119.0(4) ?
F12A C12A C11A . . 116.1(3) ?
F12A C12A C7A . . 119.5(3) ?
C11A C12A C7A . . 124.3(4) ?
C18A C13A C14A . . 113.4(3) ?
C18A C13A B2 . . 127.1(3) ?
C14A C13A B2 . . 119.0(3) ?
F14A C14A C15A . . 116.2(3) ?
F14A C14A C13A . . 119.0(3) ?
C15A C14A C13A . . 124.7(3) ?
F15A C15A C14A . . 121.2(3) ?
F15A C15A C16A . . 119.9(3) ?
C14A C15A C16A . . 118.8(3) ?
F16A C16A C17A . . 120.7(4) ?
F16A C16A C15A . . 120.2(4) ?
C17A C16A C15A . . 119.1(3) ?
F17A C17A C16A . . 120.1(3) ?
F17A C17A C18A . . 119.6(3) ?
C16A C17A C18A . . 120.2(3) ?
F18A C18A C13A . . 121.1(3) ?
F18A C18A C17A . . 115.2(3) ?
C13A C18A C17A . . 123.7(3) ?
C2B C1B C6B . . 112.8(3) ?
C2B C1B B1 . . 119.4(3) ?
C6B C1B B1 . . 127.8(3) ?
F2B C2B C3B . . 116.0(3) ?
F2B C2B C1B . . 118.7(3) ?
C3B C2B C1B . . 125.3(3) ?
F3B C3B C2B . . 121.0(3) ?
F3B C3B C4B . . 120.2(3) ?
C2B C3B C4B . . 118.8(3) ?
F4B C4B C5B . . 120.8(3) ?
F4B C4B C3B . . 120.4(3) ?
C5B C4B C3B . . 118.8(3) ?
F5B C5B C4B . . 119.7(3) ?
F5B C5B C6B . . 119.7(3) ?
C4B C5B C6B . . 120.6(3) ?
F6B C6B C5B . . 115.0(3) ?
F6B C6B C1B . . 121.3(3) ?
C5B C6B C1B . . 123.7(3) ?
C12B C7B C8B . . 113.0(3) ?
C12B C7B B1 . . 127.3(3) ?
C8B C7B B1 . . 119.5(3) ?
F8B C8B C9B . . 116.0(3) ?
F8B C8B C7B . . 118.9(3) ?
C9B C8B C7B . . 125.0(3) ?
F9B C9B C10B . . 120.5(3) ?
F9B C9B C8B . . 120.6(3) ?
C10B C9B C8B . . 118.9(3) ?
F10B C10B C9B . . 120.1(3) ?
F10B C10B C11B . . 120.6(3) ?
C9B C10B C11B . . 119.4(3) ?
F11B C11B C10B . . 120.4(3) ?
F11B C11B C12B . . 120.0(3) ?
C10B C11B C12B . . 119.6(3) ?
F12B C12B C7B . . 121.3(3) ?
F12B C12B C11B . . 114.8(3) ?
C7B C12B C11B . . 124.0(3) ?
C14B C13B C18B . . 113.2(3) ?
C14B C13B B1 . . 129.2(3) ?
C18B C13B B1 . . 117.6(3) ?
F14B C14B C15B . . 114.9(3) ?
F14B C14B C13B . . 120.9(3) ?
C15B C14B C13B . . 124.1(3) ?
F15B C15B C16B . . 119.5(3) ?
F15B C15B C14B . . 121.0(3) ?
C16B C15B C14B . . 119.5(3) ?
F16B C16B C15B . . 119.8(3) ?
F16B C16B C17B . . 120.4(3) ?
C15B C16B C17B . . 119.7(3) ?
F17B C17B C18B . . 121.7(3) ?
F17B C17B C16B . . 119.9(3) ?
C18B C17B C16B . . 118.4(3) ?
F18B C18B C17B . . 116.4(3) ?
F18B C18B C13B . . 118.7(3) ?
C17B C18B C13B . . 124.9(3) ?
C2S C1S C6S . . 118.4(5) ?
C2S C1S C7S . . 120.8(5) ?
C6S C1S C7S . . 120.8(5) ?
C3S C2S C1S . . 119.6(4) ?
C3S C2S H2S . . 120.2 ?
C1S C2S H2S . . 120.2 ?
C4S C3S F3S . . 118.2(5) ?
C4S C3S C2S . . 123.9(5) ?
F3S C3S C2S . . 117.9(5) ?
C3S C4S C5S . . 116.2(5) ?
C3S C4S H4S . . 121.9 ?
C5S C4S H4S . . 121.9 ?
C6S C5S C4S . . 121.6(5) ?
C6S C5S H5S . . 119.2 ?
C4S C5S H5S . . 119.2 ?
C5S C6S C1S . . 120.3(6) ?
C5S C6S H6S . . 119.8 ?
C1S C6S H6S . . 119.8 ?
C1S C7S H7Y . . 109.5 ?
C1S C7S H7Z . . 109.5 ?
H7Y C7S H7Z . . 109.5 ?
C1S C7S H7X . . 109.5 ?
H7Y C7S H7X . . 109.5 ?
H7Z C7S H7X . . 109.5 ?
C13S C8S C9S . . 118.1(4) ?
C13S C8S C14S . . 120.8(4) ?
C9S C8S C14S . . 121.0(4) ?
C10S C9S C8S . . 122.5(4) ?
C10S C9S H9S . . 118.7 ?
C8S C9S H9S . . 118.7 ?
C11S C10S C9S . . 118.9(4) ?
C11S C10S H10S . . 120.6 ?
C9S C10S H10S . . 120.6 ?
C10S C11S C12S . . 118.2(4) ?
C10S C11S H11S . . 120.9 ?
C12S C11S H11S . . 120.9 ?
F12S C12S C13S . . 118.9(4) ?
F12S C12S C11S . . 117.4(4) ?
C13S C12S C11S . . 123.8(4) ?
C12S C13S C8S . . 118.5(4) ?
C12S C13S H13S . . 120.8 ?
C8S C13S H13S . . 120.8 ?
C8S C14S H14Z . . 109.5 ?
C8S C14S H14Y . . 109.5 ?
H14Z C14S H14Y . . 109.5 ?
C8S C14S H14X . . 109.5 ?
H14Z C14S H14X . . 109.5 ?
H14Y C14S H14X . . 109.5 ?
C1 N1 C12 . . 125.8(3) ?
C1 N1 C16 . . 117.6(3) ?
C12 N1 C16 . . 116.6(3) ?
C6 N2 C7 . . 126.4(3) ?
C6 N2 C21 . . 116.3(3) ?
C7 N2 C21 . . 117.3(3) ?
C19 N3 C15 . . 118.7(3) ?
C19 N3 B2 . . 124.5(3) ?
C15 N3 B2 . . 116.8(3) ?
C24 N4 C20 . . 118.0(3) ?
C24 N4 B1 . . 124.2(3) ?
C20 N4 B1 . . 117.7(3) ?

####################################################################### 
# 
# 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_ono26
_database_code_depnum_ccdc_archive 'CCDC 1559549'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H22 B2 F32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1636.55

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   19.958(3)
_cell_length_b                   19.786(3)
_cell_length_c                   16.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.162(2)
_cell_angle_gamma                90
_cell_volume                     6374.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.85
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248

_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS) '
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            62895
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             10488
_reflns_number_gt                7399
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1443
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         10488
_refine_ls_number_parameters     1027
_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)+(0.0603P)²+10.7264P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS 2000)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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
B B1 1.1021(2) 0.3426(2) 0.1660(2) 0.0166(9) Uani d . . . 1 . .
B B2 0.4159(2) 0.6936(2) 0.3571(3) 0.0192(9) Uani d . . . 1 . .
C C1 0.86765(17) 0.52904(18) 0.1648(2) 0.0180(8) Uani d . . . 1 . .
C C2 0.81361(17) 0.54911(17) 0.2096(2) 0.0165(8) Uani d . . . 1 . .
C C3 0.79596(18) 0.61577(18) 0.2130(2) 0.0202(8) Uani d . . . 1 . .
H H3 0.819 0.6491 0.1875 0.024 Uiso calc U . R 1 . .
C C4 0.74382(18) 0.63528(18) 0.2541(2) 0.0218(8) Uani d . . . 1 . .
H H4 0.7316 0.6816 0.256 0.026 Uiso calc U . R 1 . .
C C5 0.71064(17) 0.58698(17) 0.2915(2) 0.0174(8) Uani d . . . 1 . .
C C6 0.65619(18) 0.60851(18) 0.3353(2) 0.0200(8) Uani d . . . 1 . .
C C7 0.63627(18) 0.48620(18) 0.3645(2) 0.0187(8) Uani d . . . 1 . .
C C8 0.69408(17) 0.46758(17) 0.3261(2) 0.0182(8) Uani d . . . 1 . .
C C9 0.71302(18) 0.40126(18) 0.3247(2) 0.0207(8) Uani d . . . 1 . .
H H9 0.6898 0.368 0.3499 0.025 Uiso calc U . R 1 . .
C C10 0.76657(18) 0.38200(18) 0.2863(2) 0.0213(8) Uani d . . . 1 . .
H H10 0.7806 0.3361 0.287 0.026 Uiso calc U . R 1 . .
C C11 0.79867(17) 0.43021(17) 0.2475(2) 0.0169(8) Uani d . . . 1 . .
C C12 0.85237(18) 0.40776(18) 0.2037(2) 0.0198(8) Uani d . . . 1 . .
C C13 0.78094(17) 0.49880(17) 0.2482(2) 0.0144(7) Uani d . . . 1 . .
C C14 0.72822(17) 0.51819(17) 0.2900(2) 0.0170(8) Uani d . . . 1 . .
C C15 0.98956(17) 0.40701(17) 0.1549(2) 0.0161(8) Uani d . . . 1 . .
H H15 0.9977 0.4011 0.2133 0.019 Uiso calc U . R 1 . .
C C16 0.93069(17) 0.43772(17) 0.1150(2) 0.0154(7) Uani d . . . 1 . .
C C17 0.91686(17) 0.44636(17) 0.0299(2) 0.0179(8) Uani d . . . 1 . .
H H17 0.8757 0.4673 0.0018 0.022 Uiso calc U . R 1 . .
C C18 0.96521(18) 0.42338(17) -0.0127(2) 0.0190(8) Uani d . . . 1 . .
H H18 0.9576 0.4283 -0.0711 0.023 Uiso calc U . R 1 . .
C C19 1.02445(17) 0.39326(17) 0.0302(2) 0.0157(8) Uani d . . . 1 . .
H H19 1.0575 0.3781 0.0005 0.019 Uiso calc U . R 1 . .
C C20 0.51676(17) 0.61422(17) 0.3717(2) 0.0175(8) Uani d . . . 1 . .
H H20 0.5126 0.6225 0.3141 0.021 Uiso calc U . R 1 . .
C C21 0.57018(17) 0.57572(17) 0.4130(2) 0.0164(8) Uani d . . . 1 . .
C C22 0.57496(17) 0.55897(17) 0.4956(2) 0.0183(8) Uani d . . . 1 . .
H H22 0.6109 0.5311 0.5244 0.022 Uiso calc U . R 1 . .
C C23 0.52511(17) 0.58467(17) 0.5342(2) 0.0176(8) Uani d . . . 1 . .
H H23 0.5258 0.5736 0.5904 0.021 Uiso calc U . R 1 . .
C C24 0.47448(17) 0.62635(17) 0.4912(2) 0.0167(8) Uani d . . . 1 . .
H H24 0.442 0.6453 0.5193 0.02 Uiso calc U . R 1 . .
C C1A 1.14836(17) 0.39058(17) 0.2379(2) 0.0167(8) Uani d . . . 1 . .
C C2A 1.13806(17) 0.45740(17) 0.2575(2) 0.0188(8) Uani d . . . 1 . .
C C3A 1.17723(19) 0.49121(17) 0.3236(2) 0.0217(8) Uani d . . . 1 . .
C C4A 1.23239(18) 0.45926(18) 0.3735(2) 0.0197(8) Uani d . . . 1 . .
C C5A 1.24795(17) 0.39404(17) 0.3540(2) 0.0172(8) Uani d . . . 1 . .
C C6A 1.20631(18) 0.36184(17) 0.2885(2) 0.0174(8) Uani d . . . 1 . .
C C7A 1.15109(17) 0.31896(17) 0.1028(2) 0.0162(8) Uani d . . . 1 . .
C C8A 1.18473(18) 0.36802(17) 0.0657(2) 0.0186(8) Uani d . . . 1 . .
C C9A 1.22929(18) 0.35472(19) 0.0145(2) 0.0218(8) Uani d . . . 1 . .
C C10A 1.24317(19) 0.28906(19) -0.0023(2) 0.0245(9) Uani d . . . 1 . .
C C11A 1.21194(19) 0.23768(18) 0.0330(2) 0.0234(8) Uani d . . . 1 . .
C C12A 1.16758(18) 0.25361(18) 0.0843(2) 0.0199(8) Uani d . . . 1 . .
C C13A 1.06257(17) 0.28079(17) 0.2048(2) 0.0174(8) Uani d . . . 1 . .
C C14A 1.01414(19) 0.24239(18) 0.1515(2) 0.0197(8) Uani d . . . 1 . .
C C15A 0.9713(2) 0.19565(19) 0.1764(2) 0.0259(9) Uani d . . . 1 . .
C C16A 0.9759(2) 0.18523(19) 0.2599(3) 0.0297(9) Uani d . . . 1 . .
C C17A 1.0225(2) 0.22095(19) 0.3156(2) 0.0240(9) Uani d . . . 1 . .
C C18A 1.06487(18) 0.26733(17) 0.2885(2) 0.0194(8) Uani d . . . 1 . .
C C1B 0.46761(18) 0.74404(18) 0.3204(2) 0.0215(8) Uani d . . . 1 . .
C C2B 0.51817(18) 0.77831(18) 0.3763(2) 0.0227(8) Uani d . . . 1 . .
C C3B 0.57019(19) 0.81557(19) 0.3547(3) 0.0286(9) Uani d . . . 1 . .
C C4B 0.5738(2) 0.8191(2) 0.2724(3) 0.0316(10) Uani d . . . 1 . .
C C5B 0.5263(2) 0.7857(2) 0.2146(3) 0.0315(10) Uani d . . . 1 . .
C C6B 0.4740(2) 0.74987(19) 0.2386(2) 0.0265(9) Uani d . . . 1 . .
C C7B 0.36615(18) 0.73168(19) 0.4114(2) 0.0212(8) Uani d . . . 1 . .
C C8B 0.31863(19) 0.69479(19) 0.4442(2) 0.0242(9) Uani d . . . 1 . .
C C9B 0.2639(2) 0.7230(2) 0.4707(3) 0.0355(11) Uani d . . . 1 . .
C C10B 0.2542(2) 0.7914(2) 0.4652(3) 0.0415(12) Uani d . . . 1 . .
C C11B 0.2997(2) 0.8309(2) 0.4362(3) 0.0346(10) Uani d . . . 1 . .
C C12B 0.3544(2) 0.8009(2) 0.4104(2) 0.0275(9) Uani d . . . 1 . .
C C13B 0.36085(18) 0.65145(18) 0.2871(2) 0.0193(8) Uani d . . . 1 . .
C C14B 0.3096(2) 0.68923(18) 0.2371(2) 0.0234(9) Uani d . . . 1 . .
C C15B 0.2519(2) 0.6626(2) 0.1871(2) 0.0288(9) Uani d . . . 1 . .
C C16B 0.24555(19) 0.5934(2) 0.1793(2) 0.0261(9) Uani d . . . 1 . .
C C17B 0.29638(19) 0.55286(18) 0.2242(2) 0.0213(8) Uani d . . . 1 . .
C C18B 0.35145(17) 0.58245(18) 0.2781(2) 0.0178(8) Uani d . . . 1 . .
C C1S 0.4498(3) 0.5622(3) 0.1096(3) 0.0505(13) Uani d . . . 1 . .
C C2S 0.4622(3) 0.5022(2) 0.1520(3) 0.0535(14) Uani d . . . 1 . .
H H2S 0.4274 0.4796 0.173 0.064 Uiso calc U . R 1 . .
C C3S 0.5281(3) 0.4761(3) 0.1624(3) 0.0560(14) Uani d . . . 1 . .
H H3S 0.5389 0.435 0.192 0.067 Uiso calc U . R 1 . .
C C4S 0.5778(3) 0.5084(3) 0.1309(3) 0.0561(14) Uani d . . . 1 . .
H H4S 0.622 0.4887 0.137 0.067 Uiso calc U . R 1 . .
C C5S 0.5637(3) 0.5694(3) 0.0904(3) 0.0623(15) Uani d . . . 1 . .
H H5S 0.5985 0.5922 0.0697 0.075 Uiso calc U . R 1 . .
C C6S 0.4980(3) 0.5977(3) 0.0797(4) 0.0669(17) Uani d . . . 1 . .
H H6S 0.4875 0.64 0.0528 0.08 Uiso calc U . R 1 . .
C C7S 0.9640(2) 0.4375(3) 0.3926(3) 0.0441(13) Uani d . . . 1 . .
C C8S 0.9702(2) 0.5041(2) 0.3767(3) 0.0417(11) Uani d . . . 1 . .
H H8S 1.0026 0.5199 0.3463 0.05 Uiso calc U . R 1 . .
C C9S 0.9280(2) 0.5477(2) 0.4062(3) 0.0445(12) Uani d . . . 1 . .
H H9S 0.9315 0.5949 0.397 0.053 Uiso calc U . R 1 . .
C C10S 0.8804(2) 0.5245(3) 0.4492(3) 0.0438(12) Uani d . . . 1 . .
H H10S 0.851 0.5555 0.4684 0.053 Uiso calc U . R 1 . .
C C11S 0.8752(2) 0.4567(3) 0.4642(3) 0.0428(12) Uani d . . . 1 . .
H H11S 0.8426 0.441 0.4942 0.051 Uiso calc U . R 1 . .
C C12S 0.9173(3) 0.4114(2) 0.4360(3) 0.0444(12) Uani d . . . 1 . .
H H12S 0.9145 0.3642 0.4457 0.053 Uiso calc U . R 1 . .
F F2A 1.08677(10) 0.49456(10) 0.21075(13) 0.0267(5) Uani d . . . 1 . .
F F3A 1.16349(11) 0.55609(11) 0.33960(14) 0.0336(6) Uani d . . . 1 . .
F F4A 1.27052(10) 0.49141(11) 0.43857(13) 0.0291(5) Uani d . . . 1 . .
F F5A 1.30352(10) 0.36346(10) 0.39938(12) 0.0227(5) Uani d . . . 1 . .
F F6A 1.22218(10) 0.29669(10) 0.27472(12) 0.0235(5) Uani d . . . 1 . .
F F8A 1.17246(10) 0.43441(10) 0.07905(12) 0.0214(5) Uani d . . . 1 . .
F F9A 1.25949(10) 0.40575(11) -0.01884(13) 0.0274(5) Uani d . . . 1 . .
F F10A 1.28579(12) 0.27468(11) -0.05252(14) 0.0343(6) Uani d . . . 1 . .
F F11A 1.22453(12) 0.17276(11) 0.01763(14) 0.0339(6) Uani d . . . 1 . .
F F12A 1.14087(11) 0.19987(10) 0.11726(13) 0.0271(5) Uani d . . . 1 . .
F F14A 1.00675(11) 0.25024(10) 0.06855(12) 0.0255(5) Uani d . . . 1 . .
F F15A 0.92561(13) 0.16101(12) 0.12017(14) 0.0430(7) Uani d . . . 1 . .
F F16A 0.93398(13) 0.14081(12) 0.28606(15) 0.0449(7) Uani d . . . 1 . .
F F17A 1.02714(12) 0.21214(11) 0.39767(13) 0.0349(6) Uani d . . . 1 . .
F F18A 1.10872(11) 0.29996(11) 0.34962(12) 0.0292(5) Uani d . . . 1 . .
F F2B 0.51854(11) 0.77406(11) 0.45876(13) 0.0289(5) Uani d . . . 1 . .
F F3B 0.61669(12) 0.84760(12) 0.41282(16) 0.0413(6) Uani d . . . 1 . .
F F4B 0.62457(13) 0.85412(13) 0.25006(18) 0.0510(7) Uani d . . . 1 . .
F F5B 0.53075(15) 0.78653(13) 0.13447(15) 0.0494(7) Uani d . . . 1 . .
F F6B 0.42958(12) 0.71875(12) 0.17714(13) 0.0366(6) Uani d . . . 1 . .
F F8B 0.32301(10) 0.62631(11) 0.44607(13) 0.0277(5) Uani d . . . 1 . .
F F9B 0.21945(12) 0.68298(15) 0.50006(16) 0.0494(7) Uani d . . . 1 . .
F F10B 0.19925(15) 0.82030(16) 0.48679(17) 0.0647(9) Uani d . . . 1 . .
F F11B 0.29016(14) 0.89825(12) 0.42953(16) 0.0491(7) Uani d . . . 1 . .
F F12B 0.39488(12) 0.84420(11) 0.37931(15) 0.0349(6) Uani d . . . 1 . .
F F14B 0.31421(11) 0.75743(10) 0.23926(13) 0.0300(5) Uani d . . . 1 . .
F F15B 0.20208(12) 0.70339(12) 0.14610(15) 0.0415(6) Uani d . . . 1 . .
F F16B 0.19027(12) 0.56595(12) 0.13023(15) 0.0399(6) Uani d . . . 1 . .
F F17B 0.29258(11) 0.48555(10) 0.21535(13) 0.0280(5) Uani d . . . 1 . .
F F18B 0.39613(10) 0.53830(10) 0.32422(13) 0.0241(5) Uani d . . . 1 . .
F F1S 0.38286(17) 0.58670(18) 0.0918(2) 0.0782(10) Uani d . . . 1 . .
F F7S 1.00708(18) 0.39597(17) 0.36237(19) 0.0751(10) Uani d . . . 1 . .
N N1 0.88204(14) 0.45945(14) 0.16321(18) 0.0168(6) Uani d . . . 1 . .
N N2 0.62258(14) 0.55578(14) 0.36926(18) 0.0181(7) Uani d . . . 1 . .
N N3 1.03685(14) 0.38472(14) 0.11294(17) 0.0151(6) Uani d . . . 1 . .
N N4 0.46980(14) 0.64077(14) 0.41101(18) 0.0167(6) Uani d . . . 1 . .
O O1 0.63997(13) 0.66686(12) 0.34110(17) 0.0290(6) Uani d . . . 1 . .
O O2 0.89792(13) 0.56896(12) 0.12996(16) 0.0240(6) Uani d . . . 1 . .
O O3 0.87040(13) 0.34958(13) 0.20033(17) 0.0291(6) Uani d . . . 1 . .
O O4 0.60097(13) 0.44534(12) 0.39080(16) 0.0257(6) 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
B1 N3 . 1.636(5) ?
B1 C7A . 1.642(5) ?
B1 C1A . 1.643(5) ?
B1 C13A . 1.656(5) ?
B2 N4 . 1.626(5) ?
B2 C1B . 1.641(5) ?
B2 C13B . 1.644(5) ?
B2 C7B . 1.652(5) ?
C1 O2 . 1.211(4) ?
C1 N1 . 1.408(5) ?
C1 C2 . 1.485(5) ?
C2 C3 . 1.369(5) ?
C2 C13 . 1.413(5) ?
C3 C4 . 1.410(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.380(5) ?
C4 H4 . 0.95 ?
C5 C14 . 1.407(5) ?
C5 C6 . 1.489(5) ?
C6 O1 . 1.208(4) ?
C6 N2 . 1.418(4) ?
C7 O4 . 1.212(4) ?
C7 N2 . 1.409(4) ?
C7 C8 . 1.476(5) ?
C8 C9 . 1.367(5) ?
C8 C14 . 1.411(5) ?
C9 C10 . 1.406(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.379(5) ?
C10 H10 . 0.95 ?
C11 C13 . 1.403(5) ?
C11 C12 . 1.482(5) ?
C12 O3 . 1.211(4) ?
C12 N1 . 1.418(4) ?
C13 C14 . 1.427(5) ?
C15 N3 . 1.357(4) ?
C15 C16 . 1.363(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.385(5) ?
C16 N1 . 1.444(4) ?
C17 C18 . 1.385(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.379(5) ?
C18 H18 . 0.95 ?
C19 N3 . 1.347(4) ?
C19 H19 . 0.95 ?
C20 N4 . 1.354(4) ?
C20 C21 . 1.370(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.387(5) ?
C21 N2 . 1.445(4) ?
C22 C23 . 1.387(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.380(5) ?
C23 H23 . 0.95 ?
C24 N4 . 1.339(4) ?
C24 H24 . 0.95 ?
C1A C2A . 1.387(5) ?
C1A C6A . 1.397(5) ?
C2A F2A . 1.360(4) ?
C2A C3A . 1.376(5) ?
C3A F3A . 1.350(4) ?
C3A C4A . 1.381(5) ?
C4A F4A . 1.340(4) ?
C4A C5A . 1.381(5) ?
C5A F5A . 1.345(4) ?
C5A C6A . 1.373(5) ?
C6A F6A . 1.358(4) ?
C7A C12A . 1.384(5) ?
C7A C8A . 1.394(5) ?
C8A F8A . 1.363(4) ?
C8A C9A . 1.374(5) ?
C9A F9A . 1.351(4) ?
C9A C10A . 1.369(5) ?
C10A F10A . 1.338(4) ?
C10A C11A . 1.384(5) ?
C11A F11A . 1.343(4) ?
C11A C12A . 1.384(5) ?
C12A F12A . 1.354(4) ?
C13A C14A . 1.388(5) ?
C13A C18A . 1.399(5) ?
C14A F14A . 1.356(4) ?
C14A C15A . 1.380(5) ?
C15A F15A . 1.344(4) ?
C15A C16A . 1.379(5) ?
C16A F16A . 1.345(4) ?
C16A C17A . 1.360(5) ?
C17A F17A . 1.350(4) ?
C17A C18A . 1.384(5) ?
C18A F18A . 1.353(4) ?
C1B C6B . 1.388(5) ?
C1B C2B . 1.392(5) ?
C2B F2B . 1.362(4) ?
C2B C3B . 1.380(5) ?
C3B F3B . 1.345(4) ?
C3B C4B . 1.378(6) ?
C4B F4B . 1.341(4) ?
C4B C5B . 1.367(6) ?
C5B F5B . 1.345(5) ?
C5B C6B . 1.387(6) ?
C6B F6B . 1.348(4) ?
C7B C12B . 1.390(5) ?
C7B C8B . 1.394(5) ?
C8B F8B . 1.358(4) ?
C8B C9B . 1.378(5) ?
C9B F9B . 1.352(5) ?
C9B C10B . 1.368(6) ?
C10B F10B . 1.349(5) ?
C10B C11B . 1.359(7) ?
C11B F11B . 1.348(5) ?
C11B C12B . 1.385(6) ?
C12B F12B . 1.351(5) ?
C13B C18B . 1.382(5) ?
C13B C14B . 1.390(5) ?
C14B F14B . 1.353(4) ?
C14B C15B . 1.371(5) ?
C15B F15B . 1.348(4) ?
C15B C16B . 1.378(5) ?
C16B F16B . 1.339(4) ?
C16B C17B . 1.380(5) ?
C17B F17B . 1.340(4) ?
C17B C18B . 1.390(5) ?
C18B F18B . 1.361(4) ?
C1S C6S . 1.366(7) ?
C1S C2S . 1.373(7) ?
C1S F1S . 1.393(6) ?
C2S C3S . 1.389(7) ?
C2S H2S . 0.95 ?
C3S C4S . 1.372(8) ?
C3S H3S . 0.95 ?
C4S C5S . 1.379(8) ?
C4S H4S . 0.95 ?
C5S C6S . 1.403(8) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S C8S . 1.355(7) ?
C7S F7S . 1.358(5) ?
C7S C12S . 1.390(7) ?
C8S C9S . 1.366(6) ?
C8S H8S . 0.95 ?
C9S C10S . 1.379(7) ?
C9S H9S . 0.95 ?
C10S C11S . 1.372(7) ?
C10S H10S . 0.95 ?
C11S C12S . 1.375(7) ?
C11S H11S . 0.95 ?
C12S H12S . 0.95 ?

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
N3 B1 C7A . . 108.5(3) ?
N3 B1 C1A . . 110.8(3) ?
C7A B1 C1A . . 107.8(3) ?
N3 B1 C13A . . 101.1(3) ?
C7A B1 C13A . . 115.5(3) ?
C1A B1 C13A . . 112.9(3) ?
N4 B2 C1B . . 101.4(3) ?
N4 B2 C13B . . 109.0(3) ?
C1B B2 C13B . . 115.4(3) ?
N4 B2 C7B . . 113.6(3) ?
C1B B2 C7B . . 114.8(3) ?
C13B B2 C7B . . 103.0(3) ?
O2 C1 N1 . . 120.3(3) ?
O2 C1 C2 . . 123.4(3) ?
N1 C1 C2 . . 116.3(3) ?
C3 C2 C13 . . 120.9(3) ?
C3 C2 C1 . . 119.9(3) ?
C13 C2 C1 . . 119.3(3) ?
C2 C3 C4 . . 120.4(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C14 . . 121.2(3) ?
C4 C5 C6 . . 119.2(3) ?
C14 C5 C6 . . 119.7(3) ?
O1 C6 N2 . . 121.0(3) ?
O1 C6 C5 . . 123.2(3) ?
N2 C6 C5 . . 115.9(3) ?
O4 C7 N2 . . 119.8(3) ?
O4 C7 C8 . . 123.6(3) ?
N2 C7 C8 . . 116.5(3) ?
C9 C8 C14 . . 121.0(3) ?
C9 C8 C7 . . 119.4(3) ?
C14 C8 C7 . . 119.6(3) ?
C8 C9 C10 . . 120.4(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 119.6(3) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
C10 C11 C13 . . 121.5(3) ?
C10 C11 C12 . . 118.3(3) ?
C13 C11 C12 . . 120.2(3) ?
O3 C12 N1 . . 120.4(3) ?
O3 C12 C11 . . 124.1(3) ?
N1 C12 C11 . . 115.5(3) ?
C11 C13 C2 . . 122.4(3) ?
C11 C13 C14 . . 118.5(3) ?
C2 C13 C14 . . 119.1(3) ?
C5 C14 C8 . . 122.3(3) ?
C5 C14 C13 . . 118.7(3) ?
C8 C14 C13 . . 118.9(3) ?
N3 C15 C16 . . 121.3(3) ?
N3 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C15 C16 C17 . . 120.8(3) ?
C15 C16 N1 . . 118.6(3) ?
C17 C16 N1 . . 120.6(3) ?
C16 C17 C18 . . 117.6(3) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
C19 C18 C17 . . 119.6(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
N3 C19 C18 . . 122.0(3) ?
N3 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
N4 C20 C21 . . 121.5(3) ?
N4 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C20 C21 C22 . . 120.5(3) ?
C20 C21 N2 . . 118.2(3) ?
C22 C21 N2 . . 121.2(3) ?
C21 C22 C23 . . 117.2(3) ?
C21 C22 H22 . . 121.4 ?
C23 C22 H22 . . 121.4 ?
C24 C23 C22 . . 120.0(3) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
N4 C24 C23 . . 121.9(3) ?
N4 C24 H24 . . 119.1 ?
C23 C24 H24 . . 119.1 ?
C2A C1A C6A . . 113.2(3) ?
C2A C1A B1 . . 129.1(3) ?
C6A C1A B1 . . 117.7(3) ?
F2A C2A C3A . . 114.9(3) ?
F2A C2A C1A . . 120.9(3) ?
C3A C2A C1A . . 124.1(3) ?
F3A C3A C2A . . 120.8(3) ?
F3A C3A C4A . . 119.2(3) ?
C2A C3A C4A . . 119.9(3) ?
F4A C4A C5A . . 120.9(3) ?
F4A C4A C3A . . 120.5(3) ?
C5A C4A C3A . . 118.6(3) ?
F5A C5A C6A . . 121.4(3) ?
F5A C5A C4A . . 119.3(3) ?
C6A C5A C4A . . 119.2(3) ?
F6A C6A C5A . . 116.7(3) ?
F6A C6A C1A . . 118.6(3) ?
C5A C6A C1A . . 124.7(3) ?
C12A C7A C8A . . 113.2(3) ?
C12A C7A B1 . . 127.5(3) ?
C8A C7A B1 . . 119.2(3) ?
F8A C8A C9A . . 116.5(3) ?
F8A C8A C7A . . 118.7(3) ?
C9A C8A C7A . . 124.8(3) ?
F9A C9A C10A . . 120.0(3) ?
F9A C9A C8A . . 120.6(3) ?
C10A C9A C8A . . 119.4(3) ?
F10A C10A C9A . . 120.6(3) ?
F10A C10A C11A . . 120.4(3) ?
C9A C10A C11A . . 118.9(3) ?
F11A C11A C12A . . 120.2(3) ?
F11A C11A C10A . . 120.3(3) ?
C12A C11A C10A . . 119.6(3) ?
F12A C12A C11A . . 115.1(3) ?
F12A C12A C7A . . 120.8(3) ?
C11A C12A C7A . . 124.1(3) ?
C14A C13A C18A . . 113.3(3) ?
C14A C13A B1 . . 119.0(3) ?
C18A C13A B1 . . 127.1(3) ?
F14A C14A C15A . . 115.8(3) ?
F14A C14A C13A . . 119.4(3) ?
C15A C14A C13A . . 124.8(3) ?
F15A C15A C16A . . 120.5(3) ?
F15A C15A C14A . . 120.6(3) ?
C16A C15A C14A . . 118.9(3) ?
F16A C16A C17A . . 120.4(3) ?
F16A C16A C15A . . 120.3(3) ?
C17A C16A C15A . . 119.3(3) ?
F17A C17A C16A . . 120.2(3) ?
F17A C17A C18A . . 119.5(3) ?
C16A C17A C18A . . 120.2(3) ?
F18A C18A C17A . . 114.7(3) ?
F18A C18A C13A . . 121.9(3) ?
C17A C18A C13A . . 123.4(3) ?
C6B C1B C2B . . 113.8(3) ?
C6B C1B B2 . . 127.1(3) ?
C2B C1B B2 . . 118.4(3) ?
F2B C2B C3B . . 116.4(3) ?
F2B C2B C1B . . 118.9(3) ?
C3B C2B C1B . . 124.6(4) ?
F3B C3B C4B . . 120.5(3) ?
F3B C3B C2B . . 120.7(4) ?
C4B C3B C2B . . 118.7(4) ?
F4B C4B C5B . . 120.7(4) ?
F4B C4B C3B . . 119.9(4) ?
C5B C4B C3B . . 119.4(4) ?
F5B C5B C4B . . 120.1(4) ?
F5B C5B C6B . . 119.8(4) ?
C4B C5B C6B . . 120.1(4) ?
F6B C6B C5B . . 115.7(3) ?
F6B C6B C1B . . 121.0(3) ?
C5B C6B C1B . . 123.3(4) ?
C12B C7B C8B . . 113.2(3) ?
C12B C7B B2 . . 124.2(3) ?
C8B C7B B2 . . 120.5(3) ?
F8B C8B C9B . . 116.7(3) ?
F8B C8B C7B . . 119.0(3) ?
C9B C8B C7B . . 124.2(4) ?
F9B C9B C10B . . 120.6(4) ?
F9B C9B C8B . . 120.0(4) ?
C10B C9B C8B . . 119.4(4) ?
F10B C10B C11B . . 119.4(4) ?
F10B C10B C9B . . 120.9(4) ?
C11B C10B C9B . . 119.7(4) ?
F11B C11B C10B . . 120.2(4) ?
F11B C11B C12B . . 120.3(4) ?
C10B C11B C12B . . 119.4(4) ?
F12B C12B C11B . . 114.8(3) ?
F12B C12B C7B . . 121.1(3) ?
C11B C12B C7B . . 124.1(4) ?
C18B C13B C14B . . 113.6(3) ?
C18B C13B B2 . . 129.3(3) ?
C14B C13B B2 . . 116.3(3) ?
F14B C14B C15B . . 116.3(3) ?
F14B C14B C13B . . 118.9(3) ?
C15B C14B C13B . . 124.8(3) ?
F15B C15B C14B . . 120.6(3) ?
F15B C15B C16B . . 120.2(3) ?
C14B C15B C16B . . 119.2(3) ?
F16B C16B C15B . . 120.6(3) ?
F16B C16B C17B . . 120.5(3) ?
C15B C16B C17B . . 119.0(3) ?
F17B C17B C16B . . 120.1(3) ?
F17B C17B C18B . . 120.5(3) ?
C16B C17B C18B . . 119.4(3) ?
F18B C18B C13B . . 121.1(3) ?
F18B C18B C17B . . 115.1(3) ?
C13B C18B C17B . . 123.8(3) ?
C6S C1S C2S . . 124.4(5) ?
C6S C1S F1S . . 117.5(4) ?
C2S C1S F1S . . 118.0(5) ?
C1S C2S C3S . . 116.6(5) ?
C1S C2S H2S . . 121.7 ?
C3S C2S H2S . . 121.7 ?
C4S C3S C2S . . 121.5(5) ?
C4S C3S H3S . . 119.2 ?
C2S C3S H3S . . 119.2 ?
C3S C4S C5S . . 120.1(5) ?
C3S C4S H4S . . 120.0 ?
C5S C4S H4S . . 120.0 ?
C4S C5S C6S . . 120.0(5) ?
C4S C5S H5S . . 120.0 ?
C6S C5S H5S . . 120.0 ?
C1S C6S C5S . . 117.4(5) ?
C1S C6S H6S . . 121.3 ?
C5S C6S H6S . . 121.3 ?
C8S C7S F7S . . 115.3(5) ?
C8S C7S C12S . . 124.1(4) ?
F7S C7S C12S . . 120.6(5) ?
C7S C8S C9S . . 117.2(5) ?
C7S C8S H8S . . 121.4 ?
C9S C8S H8S . . 121.4 ?
C8S C9S C10S . . 121.1(5) ?
C8S C9S H9S . . 119.4 ?
C10S C9S H9S . . 119.4 ?
C11S C10S C9S . . 120.3(4) ?
C11S C10S H10S . . 119.8 ?
C9S C10S H10S . . 119.8 ?
C10S C11S C12S . . 120.1(4) ?
C10S C11S H11S . . 119.9 ?
C12S C11S H11S . . 119.9 ?
C11S C12S C7S . . 117.1(5) ?
C11S C12S H12S . . 121.4 ?
C7S C12S H12S . . 121.4 ?
C1 N1 C12 . . 126.1(3) ?
C1 N1 C16 . . 117.7(3) ?
C12 N1 C16 . . 116.2(3) ?
C7 N2 C6 . . 125.7(3) ?
C7 N2 C21 . . 117.7(3) ?
C6 N2 C21 . . 116.7(3) ?
C19 N3 C15 . . 118.6(3) ?
C19 N3 B1 . . 124.2(3) ?
C15 N3 B1 . . 116.9(3) ?
C24 N4 C20 . . 118.8(3) ?
C24 N4 B2 . . 125.4(3) ?
C20 N4 B2 . . 115.6(3) ?



####################################################################### 
# 
# 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_I_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 1474120'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H12 B2 F30 N4 O4, 2(C7 H7 F)'
_chemical_formula_sum            'C74 H26 B2 F32 N4 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1664.61

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   20.1002(13)
_cell_length_b                   20.5714(14)
_cell_length_c                   16.2701(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.0990(10)
_cell_angle_gamma                90
_cell_volume                     6495.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9567
_cell_measurement_theta_min      2.2410
_cell_measurement_theta_max      28.8863
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.230
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312

_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            92038
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_full        29.26
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_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.
;

_reflns_number_total             17653
_reflns_number_gt                12473
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1177
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_number_reflns         17653
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+4.4491P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
B B1 1.09200(10) 0.65646(9) 0.17661(12) 0.0157(3) Uani d . . . 1 . .
B B2 0.41503(10) 0.31641(9) 0.35653(12) 0.0169(4) Uani d . . . 1 . .
C C1 0.65454(9) 0.39959(8) 0.33239(11) 0.0193(3) Uani d . . . 1 . .
C C2 0.70766(9) 0.42006(8) 0.28943(11) 0.0176(3) Uani d . . . 1 . .
C C3 0.74501(9) 0.37356(8) 0.25993(11) 0.0206(3) Uani d . . . 1 . .
H H3 0.7364 0.3288 0.2672 0.025 Uiso calc U . R 1 . .
C C4 0.79565(9) 0.39179(8) 0.21922(11) 0.0197(3) Uani d . . . 1 . .
H H4 0.8218 0.3594 0.2 0.024 Uiso calc U . R 1 . .
C C5 0.80764(8) 0.45661(8) 0.20697(10) 0.0158(3) Uani d . . . 1 . .
C C6 0.86118(9) 0.47544(8) 0.16304(11) 0.0171(3) Uani d . . . 1 . .
C C7 0.83338(9) 0.59294(8) 0.18164(11) 0.0177(3) Uani d . . . 1 . .
C C8 0.78110(8) 0.57197(8) 0.22516(11) 0.0167(3) Uani d . . . 1 . .
C C9 0.74420(9) 0.61852(8) 0.25510(12) 0.0211(4) Uani d . . . 1 . .
H H9 0.7527 0.6633 0.2476 0.025 Uiso calc U . R 1 . .
C C10 0.69413(9) 0.60037(8) 0.29664(11) 0.0201(3) Uani d . . . 1 . .
H H10 0.6686 0.6328 0.3167 0.024 Uiso calc U . R 1 . .
C C11 0.68192(9) 0.53572(8) 0.30843(11) 0.0173(3) Uani d . . . 1 . .
C C12 0.62835(9) 0.51745(8) 0.35189(11) 0.0178(3) Uani d . . . 1 . .
C C13 0.71948(8) 0.48702(8) 0.27891(10) 0.0155(3) Uani d . . . 1 . .
C C14 0.76978(8) 0.50524(8) 0.23630(10) 0.0154(3) Uani d . . . 1 . .
C C15 0.51661(9) 0.39224(8) 0.36883(11) 0.0176(3) Uani d . . . 1 . .
H H15 0.5098 0.3832 0.31 0.021 Uiso calc U . R 1 . .
C C16 0.57081(8) 0.43104(8) 0.40922(11) 0.0164(3) Uani d . . . 1 . .
C C17 0.57940(9) 0.44748(8) 0.49414(11) 0.0182(3) Uani d . . . 1 . .
H H17 0.616 0.4751 0.5229 0.022 Uiso calc U . R 1 . .
C C18 0.53315(9) 0.42250(8) 0.53572(11) 0.0182(3) Uani d . . . 1 . .
H H18 0.5371 0.4335 0.5935 0.022 Uiso calc U . R 1 . .
C C19 0.48124(8) 0.38147(8) 0.49296(10) 0.0166(3) Uani d . . . 1 . .
H H19 0.4507 0.3633 0.5226 0.02 Uiso calc U . R 1 . .
C C20 0.97780(8) 0.59514(8) 0.15466(10) 0.0159(3) Uani d . . . 1 . .
H H20 0.983 0.6041 0.2133 0.019 Uiso calc U . R 1 . .
C C21 0.92014(8) 0.56253(8) 0.10961(10) 0.0159(3) Uani d . . . 1 . .
C C22 0.91027(9) 0.55075(8) 0.02370(11) 0.0184(3) Uani d . . . 1 . .
H H22 0.8703 0.5288 -0.0083 0.022 Uiso calc U . R 1 . .
C C23 0.96056(9) 0.57190(8) -0.01450(11) 0.0186(3) Uani d . . . 1 . .
H H23 0.9554 0.5648 -0.0735 0.022 Uiso calc U . R 1 . .
C C24 1.01799(9) 0.60332(8) 0.03398(10) 0.0165(3) Uani d . . . 1 . .
H H24 1.0523 0.6174 0.0074 0.02 Uiso calc U . R 1 . .
C C1A 0.46104(9) 0.27014(8) 0.31030(11) 0.0174(3) Uani d . . . 1 . .
C C2A 0.45543(9) 0.26567(8) 0.22373(11) 0.0205(3) Uani d . . . 1 . .
C C3A 0.50343(10) 0.23422(9) 0.19010(12) 0.0244(4) Uani d . . . 1 . .
C C4A 0.55948(10) 0.20444(9) 0.24280(13) 0.0262(4) Uani d . . . 1 . .
C C5A 0.56761(9) 0.20663(9) 0.32951(12) 0.0234(4) Uani d . . . 1 . .
C C6A 0.51902(9) 0.23897(8) 0.36081(11) 0.0200(3) Uani d . . . 1 . .
C C7A 0.37454(9) 0.27787(9) 0.41791(11) 0.0193(3) Uani d . . . 1 . .
C C8A 0.36893(9) 0.21056(9) 0.42270(11) 0.0220(4) Uani d . . . 1 . .
C C9A 0.32305(10) 0.17934(10) 0.45990(12) 0.0268(4) Uani d . . . 1 . .
C C10A 0.28008(10) 0.21526(11) 0.49526(12) 0.0309(4) Uani d . . . 1 . .
C C11A 0.28387(10) 0.28196(11) 0.49393(12) 0.0285(4) Uani d . . . 1 . .
C C12A 0.32991(9) 0.31106(9) 0.45593(11) 0.0228(4) Uani d . . . 1 . .
C C13A 0.35346(9) 0.35833(8) 0.29201(11) 0.0173(3) Uani d . . . 1 . .
C C14A 0.29624(9) 0.32405(8) 0.24536(11) 0.0186(3) Uani d . . . 1 . .
C C15A 0.23472(9) 0.35177(9) 0.20302(11) 0.0197(3) Uani d . . . 1 . .
C C16A 0.22937(9) 0.41868(9) 0.20162(11) 0.0195(3) Uani d . . . 1 . .
C C17A 0.28512(9) 0.45577(8) 0.24281(11) 0.0191(3) Uani d . . . 1 . .
C C18A 0.34472(9) 0.42527(8) 0.28845(11) 0.0179(3) Uani d . . . 1 . .
C C1B 1.13758(9) 0.61142(8) 0.25461(10) 0.0165(3) Uani d . . . 1 . .
C C2B 1.19651(9) 0.63946(8) 0.30763(11) 0.0186(3) Uani d . . . 1 . .
C C3B 1.23901(9) 0.60913(9) 0.37742(11) 0.0202(3) Uani d . . . 1 . .
C C4B 1.22275(9) 0.54718(9) 0.39803(11) 0.0218(4) Uani d . . . 1 . .
C C5B 1.16663(9) 0.51604(9) 0.34659(12) 0.0211(3) Uani d . . . 1 . .
C C6B 1.12621(9) 0.54791(8) 0.27635(11) 0.0182(3) Uani d . . . 1 . .
C C7B 1.14247(8) 0.67756(8) 0.11687(10) 0.0167(3) Uani d . . . 1 . .
C C8B 1.15907(9) 0.74036(8) 0.09831(11) 0.0202(3) Uani d . . . 1 . .
C C9B 1.20129(10) 0.75520(9) 0.04624(12) 0.0237(4) Uani d . . . 1 . .
C C10B 1.23074(9) 0.70620(10) 0.01015(12) 0.0241(4) Uani d . . . 1 . .
C C11B 1.21836(9) 0.64255(9) 0.02875(11) 0.0219(4) Uani d . . . 1 . .
C C12B 1.17555(9) 0.63027(8) 0.08089(11) 0.0179(3) Uani d . . . 1 . .
C C13B 1.05252(9) 0.71713(8) 0.21042(11) 0.0167(3) Uani d . . . 1 . .
C C14B 1.05688(9) 0.73487(8) 0.29404(11) 0.0202(3) Uani d . . . 1 . .
C C15B 1.02067(10) 0.78619(9) 0.31631(11) 0.0231(4) Uani d . . . 1 . .
C C16B 0.97587(10) 0.82164(9) 0.25429(13) 0.0251(4) Uani d . . . 1 . .
C C17B 0.96811(10) 0.80551(9) 0.17034(12) 0.0240(4) Uani d . . . 1 . .
C C18B 1.00639(9) 0.75482(8) 0.15082(11) 0.0198(3) Uani d . . . 1 . .
C C1S 0.44560(11) 0.55767(11) 0.90562(12) 0.0311(4) Uani d . . . 1 . .
C C2S 0.43486(11) 0.49287(11) 0.88037(13) 0.0326(4) Uani d . . . 1 . .
H H2S 0.3947 0.4711 0.8862 0.039 Uiso calc U . R 1 . .
C C3S 0.48181(12) 0.45978(11) 0.84700(15) 0.0370(5) Uani d . . . 1 . .
H H3S 0.4739 0.4158 0.8293 0.044 Uiso calc U . R 1 . .
C C4S 0.53986(12) 0.49165(11) 0.84008(15) 0.0382(5) Uani d . . . 1 . .
C C5S 0.55319(12) 0.55504(11) 0.86497(15) 0.0391(5) Uani d . . . 1 . .
H H5S 0.5941 0.5759 0.8601 0.047 Uiso calc U . R 1 . .
C C6S 0.50572(12) 0.58778(11) 0.89729(14) 0.0357(5) Uani d . . . 1 . .
H H6S 0.5141 0.6318 0.9143 0.043 Uiso calc U . R 1 . .
C C7S 0.39461(14) 0.59301(14) 0.94237(16) 0.0490(6) Uani d . . . 1 . .
H H7Y 0.4075 0.5879 1.0044 0.073 Uiso calc U . R 1 . .
H H7X 0.3485 0.575 0.9186 0.073 Uiso calc U . R 1 . .
H H7Z 0.3946 0.6393 0.9281 0.073 Uiso calc U . R 1 . .
C C8S 0.07929(10) 0.40454(10) 0.59575(12) 0.0273(4) Uani d . . . 1 . .
C C9S 0.12523(10) 0.44401(10) 0.56771(12) 0.0287(4) Uani d . . . 1 . .
H H63 0.1619 0.4246 0.5495 0.034 Uiso calc U . R 1 . .
C C10S 0.11846(11) 0.51109(10) 0.56582(13) 0.0309(4) Uani d . . . 1 . .
H H62 0.15 0.5377 0.5466 0.037 Uiso calc U . R 1 . .
C C11S 0.06513(11) 0.53818(10) 0.59245(13) 0.0309(4) Uani d . . . 1 . .
C C12S 0.01820(11) 0.50143(11) 0.61988(13) 0.0323(4) Uani d . . . 1 . .
H H66 -0.0184 0.5213 0.6377 0.039 Uiso calc U . R 1 . .
C C13S 0.02561(11) 0.43464(10) 0.62082(12) 0.0300(4) Uani d . . . 1 . .
H H67 -0.0068 0.4085 0.6391 0.036 Uiso calc U . R 1 . .
C C14S 0.08698(13) 0.33177(10) 0.59927(14) 0.0383(5) Uani d . . . 1 . .
H H14Y 0.1212 0.3187 0.5693 0.057 Uiso calc U . R 1 . .
H H14Z 0.0426 0.3115 0.5721 0.057 Uiso calc U . R 1 . .
H H14X 0.1021 0.3177 0.6588 0.057 Uiso calc U . R 1 . .
F F2A 0.40256(6) 0.29410(5) 0.16590(6) 0.0258(2) Uani d . . . 1 . .
F F3A 0.49542(7) 0.23419(6) 0.10538(7) 0.0360(3) Uani d . . . 1 . .
F F4A 0.60637(7) 0.17470(6) 0.21100(8) 0.0388(3) Uani d . . . 1 . .
F F5A 0.62253(6) 0.17904(6) 0.38254(8) 0.0332(3) Uani d . . . 1 . .
F F6A 0.53034(6) 0.24125(5) 0.44616(7) 0.0253(2) Uani d . . . 1 . .
F F8A 0.40656(6) 0.17063(5) 0.38699(7) 0.0281(2) Uani d . . . 1 . .
F F9A 0.31966(7) 0.11403(6) 0.46069(8) 0.0377(3) Uani d . . . 1 . .
F F10A 0.23503(7) 0.18538(7) 0.53041(8) 0.0463(4) Uani d . . . 1 . .
F F11A 0.24251(6) 0.31798(7) 0.52887(8) 0.0414(3) Uani d . . . 1 . .
F F12A 0.32893(6) 0.37706(5) 0.45446(7) 0.0271(2) Uani d . . . 1 . .
F F14A 0.29982(6) 0.25840(5) 0.24298(7) 0.0240(2) Uani d . . . 1 . .
F F15A 0.18042(5) 0.31532(5) 0.16437(7) 0.0263(2) Uani d . . . 1 . .
F F16A 0.17010(5) 0.44701(5) 0.16068(7) 0.0263(2) Uani d . . . 1 . .
F F17A 0.28078(5) 0.52084(5) 0.24112(7) 0.0243(2) Uani d . . . 1 . .
F F18A 0.39435(5) 0.46532(5) 0.33313(7) 0.0227(2) Uani d . . . 1 . .
F F2B 1.21319(5) 0.70120(5) 0.29245(7) 0.0244(2) Uani d . . . 1 . .
F F3B 1.29540(5) 0.63861(5) 0.42503(7) 0.0262(2) Uani d . . . 1 . .
F F4B 1.26194(6) 0.51671(6) 0.46707(7) 0.0307(3) Uani d . . . 1 . .
F F5B 1.15217(6) 0.45460(5) 0.36426(7) 0.0303(3) Uani d . . . 1 . .
F F6B 1.07327(5) 0.51257(5) 0.22861(7) 0.0216(2) Uani d . . . 1 . .
F F8B 1.13464(6) 0.79189(5) 0.13238(8) 0.0283(2) Uani d . . . 1 . .
F F9B 1.21318(6) 0.81762(6) 0.03008(8) 0.0339(3) Uani d . . . 1 . .
F F10B 1.27133(6) 0.71925(6) -0.04104(8) 0.0352(3) Uani d . . . 1 . .
F F11B 1.24708(6) 0.59338(6) -0.00411(7) 0.0303(3) Uani d . . . 1 . .
F F12B 1.16406(5) 0.56671(5) 0.09494(7) 0.0215(2) Uani d . . . 1 . .
F F14B 1.09705(6) 0.70186(5) 0.36060(6) 0.0268(2) Uani d . . . 1 . .
F F15B 1.02801(7) 0.80023(6) 0.39895(7) 0.0322(3) Uani d . . . 1 . .
F F16B 0.94007(7) 0.87094(6) 0.27553(8) 0.0357(3) Uani d . . . 1 . .
F F17B 0.92407(7) 0.83912(6) 0.10911(8) 0.0365(3) Uani d . . . 1 . .
F F18B 0.99769(6) 0.74241(5) 0.06697(6) 0.0255(2) Uani d . . . 1 . .
F F4S 0.58635(9) 0.45850(8) 0.80837(12) 0.0625(5) Uani d . . . 1 . .
F F11S 0.05771(8) 0.60372(6) 0.59003(10) 0.0507(4) Uani d . . . 1 . .
N N1 0.61951(7) 0.45039(7) 0.36291(9) 0.0174(3) Uani d . . . 1 . .
N N2 0.86971(7) 0.54279(7) 0.15299(9) 0.0159(3) Uani d . . . 1 . .
N N3 0.47274(7) 0.36653(7) 0.41027(9) 0.0158(3) Uani d . . . 1 . .
N N4 1.02714(7) 0.61478(6) 0.11768(9) 0.0149(3) Uani d . . . 1 . .
O O1 0.64072(7) 0.34345(6) 0.34206(9) 0.0281(3) Uani d . . . 1 . .
O O2 0.89574(7) 0.43661(6) 0.13648(9) 0.0237(3) Uani d . . . 1 . .
O O3 0.84538(7) 0.64919(6) 0.16949(9) 0.0257(3) Uani d . . . 1 . .
O O4 0.59346(7) 0.55664(6) 0.37738(8) 0.0235(3) 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
B1 C7B . 1.636(2) ?
B1 C1B . 1.644(3) ?
B1 N4 . 1.644(2) ?
B1 C13B . 1.648(2) ?
B2 N3 . 1.626(2) ?
B2 C1A . 1.640(3) ?
B2 C13A . 1.643(3) ?
B2 C7A . 1.647(3) ?
C1 O1 . 1.208(2) ?
C1 N1 . 1.420(2) ?
C1 C2 . 1.481(2) ?
C2 C3 . 1.377(2) ?
C2 C13 . 1.416(2) ?
C3 C4 . 1.402(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.379(2) ?
C4 H4 . 0.95 ?
C5 C14 . 1.413(2) ?
C5 C6 . 1.490(2) ?
C6 O2 . 1.210(2) ?
C6 N2 . 1.411(2) ?
C7 O3 . 1.209(2) ?
C7 N2 . 1.411(2) ?
C7 C8 . 1.476(2) ?
C8 C9 . 1.376(2) ?
C8 C14 . 1.411(2) ?
C9 C10 . 1.401(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.375(2) ?
C10 H10 . 0.95 ?
C11 C13 . 1.412(2) ?
C11 C12 . 1.482(2) ?
C12 O4 . 1.210(2) ?
C12 N1 . 1.408(2) ?
C13 C14 . 1.417(2) ?
C15 N3 . 1.350(2) ?
C15 C16 . 1.372(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(2) ?
C16 N1 . 1.438(2) ?
C17 C18 . 1.383(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.381(2) ?
C18 H18 . 0.95 ?
C19 N3 . 1.347(2) ?
C19 H19 . 0.95 ?
C20 N4 . 1.349(2) ?
C20 C21 . 1.374(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.381(2) ?
C21 N2 . 1.437(2) ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.95 ?
C23 C24 . 1.378(2) ?
C23 H23 . 0.95 ?
C24 N4 . 1.347(2) ?
C24 H24 . 0.95 ?
C1A C2A . 1.387(2) ?
C1A C6A . 1.395(2) ?
C2A F2A . 1.355(2) ?
C2A C3A . 1.387(3) ?
C3A F3A . 1.345(2) ?
C3A C4A . 1.370(3) ?
C4A F4A . 1.336(2) ?
C4A C5A . 1.378(3) ?
C5A F5A . 1.338(2) ?
C5A C6A . 1.384(2) ?
C6A F6A . 1.348(2) ?
C7A C8A . 1.393(3) ?
C7A C12A . 1.394(3) ?
C8A F8A . 1.347(2) ?
C8A C9A . 1.386(3) ?
C9A F9A . 1.346(2) ?
C9A C10A . 1.372(3) ?
C10A F10A . 1.340(2) ?
C10A C11A . 1.375(3) ?
C11A F11A . 1.345(2) ?
C11A C12A . 1.377(3) ?
C12A F12A . 1.358(2) ?
C13A C18A . 1.387(2) ?
C13A C14A . 1.393(2) ?
C14A F14A . 1.3534(19) ?
C14A C15A . 1.373(2) ?
C15A F15A . 1.3385(19) ?
C15A C16A . 1.380(3) ?
C16A F16A . 1.338(2) ?
C16A C17A . 1.377(2) ?
C17A F17A . 1.3413(19) ?
C17A C18A . 1.385(2) ?
C18A F18A . 1.3508(19) ?
C1B C6B . 1.388(2) ?
C1B C2B . 1.396(2) ?
C2B F2B . 1.353(2) ?
C2B C3B . 1.380(2) ?
C3B F3B . 1.340(2) ?
C3B C4B . 1.379(3) ?
C4B F4B . 1.347(2) ?
C4B C5B . 1.375(3) ?
C5B F5B . 1.345(2) ?
C5B C6B . 1.383(2) ?
C6B F6B . 1.3540(19) ?
C7B C8B . 1.387(2) ?
C7B C12B . 1.391(2) ?
C8B F8B . 1.347(2) ?
C8B C9B . 1.380(3) ?
C9B F9B . 1.345(2) ?
C9B C10B . 1.376(3) ?
C10B F10B . 1.336(2) ?
C10B C11B . 1.381(3) ?
C11B F11B . 1.343(2) ?
C11B C12B . 1.380(2) ?
C12B F12B . 1.3575(19) ?
C13B C14B . 1.389(2) ?
C13B C18B . 1.390(2) ?
C14B F14B . 1.353(2) ?
C14B C15B . 1.383(2) ?
C15B F15B . 1.345(2) ?
C15B C16B . 1.374(3) ?
C16B F16B . 1.340(2) ?
C16B C17B . 1.374(3) ?
C17B F17B . 1.340(2) ?
C17B C18B . 1.381(2) ?
C18B F18B . 1.354(2) ?
C1S C2S . 1.395(3) ?
C1S C6S . 1.396(3) ?
C1S C7S . 1.502(3) ?
C2S C3S . 1.384(3) ?
C2S H2S . 0.95 ?
C3S C4S . 1.368(3) ?
C3S H3S . 0.95 ?
C4S F4S . 1.362(3) ?
C4S C5S . 1.371(3) ?
C5S C6S . 1.379(3) ?
C5S H5S . 0.95 ?
C6S H6S . 0.95 ?
C7S H7Y . 0.98 ?
C7S H7X . 0.98 ?
C7S H7Z . 0.98 ?
C8S C9S . 1.393(3) ?
C8S C13S . 1.394(3) ?
C8S C14S . 1.504(3) ?
C9S C10S . 1.386(3) ?
C9S H63 . 0.95 ?
C10S C11S . 1.374(3) ?
C10S H62 . 0.95 ?
C11S F11S . 1.356(2) ?
C11S C12S . 1.371(3) ?
C12S C13S . 1.382(3) ?
C12S H66 . 0.95 ?
C13S H67 . 0.95 ?
C14S H14Y . 0.98 ?
C14S H14Z . 0.98 ?
C14S H14X . 0.98 ?

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
C7B B1 C1B . . 107.52(13) ?
C7B B1 N4 . . 108.19(13) ?
C1B B1 N4 . . 110.74(13) ?
C7B B1 C13B . . 115.11(14) ?
C1B B1 C13B . . 112.89(13) ?
N4 B1 C13B . . 102.23(13) ?
N3 B2 C1A . . 101.90(13) ?
N3 B2 C13A . . 108.88(13) ?
C1A B2 C13A . . 115.62(14) ?
N3 B2 C7A . . 112.03(13) ?
C1A B2 C7A . . 115.19(14) ?
C13A B2 C7A . . 103.36(13) ?
O1 C1 N1 . . 120.42(16) ?
O1 C1 C2 . . 123.49(16) ?
N1 C1 C2 . . 116.09(15) ?
C3 C2 C13 . . 120.65(15) ?
C3 C2 C1 . . 119.49(15) ?
C13 C2 C1 . . 119.86(15) ?
C2 C3 C4 . . 120.49(16) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 120.18(16) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C14 . . 120.40(15) ?
C4 C5 C6 . . 119.74(15) ?
C14 C5 C6 . . 119.86(14) ?
O2 C6 N2 . . 120.56(15) ?
O2 C6 C5 . . 123.61(15) ?
N2 C6 C5 . . 115.83(14) ?
O3 C7 N2 . . 120.22(15) ?
O3 C7 C8 . . 123.74(15) ?
N2 C7 C8 . . 116.03(14) ?
C9 C8 C14 . . 120.80(15) ?
C9 C8 C7 . . 118.89(15) ?
C14 C8 C7 . . 120.31(15) ?
C8 C9 C10 . . 120.43(16) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C11 C10 C9 . . 120.11(16) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C13 . . 120.55(15) ?
C10 C11 C12 . . 119.33(15) ?
C13 C11 C12 . . 120.11(15) ?
O4 C12 N1 . . 120.34(15) ?
O4 C12 C11 . . 123.53(16) ?
N1 C12 C11 . . 116.13(14) ?
C11 C13 C2 . . 121.86(15) ?
C11 C13 C14 . . 119.45(15) ?
C2 C13 C14 . . 118.69(15) ?
C8 C14 C5 . . 121.76(15) ?
C8 C14 C13 . . 118.66(15) ?
C5 C14 C13 . . 119.58(15) ?
N3 C15 C16 . . 121.96(15) ?
N3 C15 H15 . . 119.0 ?
C16 C15 H15 . . 119.0 ?
C15 C16 C17 . . 119.70(15) ?
C15 C16 N1 . . 118.29(15) ?
C17 C16 N1 . . 121.91(15) ?
C18 C17 C16 . . 118.09(15) ?
C18 C17 H17 . . 121.0 ?
C16 C17 H17 . . 121.0 ?
C19 C18 C17 . . 119.78(16) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
N3 C19 C18 . . 121.69(15) ?
N3 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
N4 C20 C21 . . 121.61(15) ?
N4 C20 H20 . . 119.2 ?
C21 C20 H20 . . 119.2 ?
C20 C21 C22 . . 120.30(15) ?
C20 C21 N2 . . 118.75(15) ?
C22 C21 N2 . . 120.93(15) ?
C21 C22 C23 . . 117.97(16) ?
C21 C22 H22 . . 121.0 ?
C23 C22 H22 . . 121.0 ?
C24 C23 C22 . . 119.36(16) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
N4 C24 C23 . . 122.31(15) ?
N4 C24 H24 . . 118.8 ?
C23 C24 H24 . . 118.8 ?
C2A C1A C6A . . 113.72(16) ?
C2A C1A B2 . . 126.74(15) ?
C6A C1A B2 . . 118.75(15) ?
F2A C2A C1A . . 121.22(16) ?
F2A C2A C3A . . 115.33(15) ?
C1A C2A C3A . . 123.43(17) ?
F3A C3A C4A . . 120.04(17) ?
F3A C3A C2A . . 119.63(17) ?
C4A C3A C2A . . 120.32(17) ?
F4A C4A C3A . . 120.70(17) ?
F4A C4A C5A . . 120.26(18) ?
C3A C4A C5A . . 119.02(17) ?
F5A C5A C4A . . 120.29(16) ?
F5A C5A C6A . . 120.64(17) ?
C4A C5A C6A . . 119.06(17) ?
F6A C6A C5A . . 116.74(16) ?
F6A C6A C1A . . 118.80(15) ?
C5A C6A C1A . . 124.44(16) ?
C8A C7A C12A . . 113.02(16) ?
C8A C7A B2 . . 124.92(16) ?
C12A C7A B2 . . 120.69(16) ?
F8A C8A C9A . . 114.72(16) ?
F8A C8A C7A . . 121.30(16) ?
C9A C8A C7A . . 123.91(18) ?
F9A C9A C10A . . 119.66(17) ?
F9A C9A C8A . . 120.54(18) ?
C10A C9A C8A . . 119.80(18) ?
F10A C10A C9A . . 120.1(2) ?
F10A C10A C11A . . 120.74(19) ?
C9A C10A C11A . . 119.17(17) ?
F11A C11A C10A . . 120.02(18) ?
F11A C11A C12A . . 120.80(19) ?
C10A C11A C12A . . 119.19(18) ?
F12A C12A C11A . . 115.74(17) ?
F12A C12A C7A . . 119.33(16) ?
C11A C12A C7A . . 124.89(18) ?
C18A C13A C14A . . 113.71(15) ?
C18A C13A B2 . . 127.85(15) ?
C14A C13A B2 . . 117.37(14) ?
F14A C14A C15A . . 116.60(15) ?
F14A C14A C13A . . 118.57(15) ?
C15A C14A C13A . . 124.80(16) ?
F15A C15A C14A . . 121.38(16) ?
F15A C15A C16A . . 120.03(16) ?
C14A C15A C16A . . 118.59(16) ?
F16A C16A C17A . . 120.49(16) ?
F16A C16A C15A . . 119.87(16) ?
C17A C16A C15A . . 119.64(16) ?
F17A C17A C16A . . 120.18(15) ?
F17A C17A C18A . . 120.39(15) ?
C16A C17A C18A . . 119.39(16) ?
F18A C18A C17A . . 115.25(15) ?
F18A C18A C13A . . 121.02(15) ?
C17A C18A C13A . . 123.68(16) ?
C6B C1B C2B . . 113.65(15) ?
C6B C1B B1 . . 129.17(15) ?
C2B C1B B1 . . 117.18(14) ?
F2B C2B C3B . . 116.44(15) ?
F2B C2B C1B . . 119.08(15) ?
C3B C2B C1B . . 124.46(16) ?
F3B C3B C4B . . 119.76(16) ?
F3B C3B C2B . . 121.35(16) ?
C4B C3B C2B . . 118.89(16) ?
F4B C4B C5B . . 119.97(16) ?
F4B C4B C3B . . 120.58(16) ?
C5B C4B C3B . . 119.44(16) ?
F5B C5B C4B . . 119.76(16) ?
F5B C5B C6B . . 120.61(16) ?
C4B C5B C6B . . 119.62(16) ?
F6B C6B C5B . . 115.11(15) ?
F6B C6B C1B . . 121.07(15) ?
C5B C6B C1B . . 123.82(16) ?
C8B C7B C12B . . 113.04(15) ?
C8B C7B B1 . . 126.73(15) ?
C12B C7B B1 . . 120.20(15) ?
F8B C8B C9B . . 115.26(15) ?
F8B C8B C7B . . 120.62(15) ?
C9B C8B C7B . . 124.11(17) ?
F9B C9B C10B . . 119.88(16) ?
F9B C9B C8B . . 120.01(17) ?
C10B C9B C8B . . 120.11(17) ?
F10B C10B C9B . . 121.29(17) ?
F10B C10B C11B . . 120.09(17) ?
C9B C10B C11B . . 118.62(16) ?
F11B C11B C12B . . 120.56(17) ?
F11B C11B C10B . . 120.41(16) ?
C12B C11B C10B . . 119.02(16) ?
F12B C12B C11B . . 116.14(15) ?
F12B C12B C7B . . 118.81(15) ?
C11B C12B C7B . . 125.01(16) ?
C14B C13B C18B . . 113.40(15) ?
C14B C13B B1 . . 127.78(15) ?
C18B C13B B1 . . 118.75(14) ?
F14B C14B C15B . . 114.74(15) ?
F14B C14B C13B . . 121.62(15) ?
C15B C14B C13B . . 123.63(16) ?
F15B C15B C16B . . 120.02(16) ?
F15B C15B C14B . . 119.84(17) ?
C16B C15B C14B . . 120.12(16) ?
F16B C16B C15B . . 120.37(17) ?
F16B C16B C17B . . 120.64(17) ?
C15B C16B C17B . . 118.99(16) ?
F17B C17B C16B . . 119.76(16) ?
F17B C17B C18B . . 121.22(17) ?
C16B C17B C18B . . 119.02(17) ?
F18B C18B C17B . . 116.15(15) ?
F18B C18B C13B . . 119.03(15) ?
C17B C18B C13B . . 124.81(16) ?
C2S C1S C6S . . 117.8(2) ?
C2S C1S C7S . . 120.7(2) ?
C6S C1S C7S . . 121.4(2) ?
C3S C2S C1S . . 121.1(2) ?
C3S C2S H2S . . 119.5 ?
C1S C2S H2S . . 119.5 ?
C4S C3S C2S . . 118.7(2) ?
C4S C3S H3S . . 120.7 ?
C2S C3S H3S . . 120.7 ?
F4S C4S C3S . . 118.4(2) ?
F4S C4S C5S . . 119.2(2) ?
C3S C4S C5S . . 122.4(2) ?
C4S C5S C6S . . 118.4(2) ?
C4S C5S H5S . . 120.8 ?
C6S C5S H5S . . 120.8 ?
C5S C6S C1S . . 121.5(2) ?
C5S C6S H6S . . 119.2 ?
C1S C6S H6S . . 119.2 ?
C1S C7S H7Y . . 109.5 ?
C1S C7S H7X . . 109.5 ?
H7Y C7S H7X . . 109.5 ?
C1S C7S H7Z . . 109.5 ?
H7Y C7S H7Z . . 109.5 ?
H7X C7S H7Z . . 109.5 ?
C9S C8S C13S . . 117.81(19) ?
C9S C8S C14S . . 121.5(2) ?
C13S C8S C14S . . 120.70(19) ?
C10S C9S C8S . . 121.20(19) ?
C10S C9S H63 . . 119.4 ?
C8S C9S H63 . . 119.4 ?
C11S C10S C9S . . 118.47(19) ?
C11S C10S H62 . . 120.8 ?
C9S C10S H62 . . 120.8 ?
F11S C11S C12S . . 118.5(2) ?
F11S C11S C10S . . 118.87(19) ?
C12S C11S C10S . . 122.6(2) ?
C11S C12S C13S . . 118.1(2) ?
C11S C12S H66 . . 121.0 ?
C13S C12S H66 . . 121.0 ?
C12S C13S C8S . . 121.87(19) ?
C12S C13S H67 . . 119.1 ?
C8S C13S H67 . . 119.1 ?
C8S C14S H14Y . . 109.5 ?
C8S C14S H14Z . . 109.5 ?
H14Y C14S H14Z . . 109.5 ?
C8S C14S H14X . . 109.5 ?
H14Y C14S H14X . . 109.5 ?
H14Z C14S H14X . . 109.5 ?
C12 N1 C1 . . 125.86(14) ?
C12 N1 C16 . . 117.60(14) ?
C1 N1 C16 . . 116.53(14) ?
C6 N2 C7 . . 126.20(14) ?
C6 N2 C21 . . 117.21(13) ?
C7 N2 C21 . . 116.59(13) ?
C19 N3 C15 . . 118.70(14) ?
C19 N3 B2 . . 124.67(14) ?
C15 N3 B2 . . 116.56(13) ?
C24 N4 C20 . . 118.42(14) ?
C24 N4 B1 . . 124.04(13) ?
C20 N4 B1 . . 117.36(13) ?

####################################################################### 
# 
# 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_ono125
_database_code_depnum_ccdc_archive 'CCDC 1474122'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H32 B2 F30 N4 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1720.67

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.269(8)
_cell_length_b                   21.529(15)
_cell_length_c                   14.260(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.458(8)
_cell_angle_gamma                90
_cell_volume                     3444.(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5954
_cell_measurement_theta_min      2.2075
_cell_measurement_theta_max      29.7077
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720

_exptl_absorpt_coefficient_mu    0.162
_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  0.80
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'fine focus sealed tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24187
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8854
_reflns_number_gt                6502
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1539
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_number_reflns         8854
_refine_ls_number_parameters     543
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.007
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
B B 0.0013 0.0007 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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
B B1 0.18282(16) 0.82058(9) 0.53312(13) 0.0128(3) Uani d . . . 1 . .
C C1 0.02707(14) 1.01263(8) 0.78337(11) 0.0140(3) Uani d . . . 1 . .
C C2 0.03253(14) 1.03199(7) 0.88374(11) 0.0131(3) Uani d . . . 1 . .
C C3 0.07194(15) 1.09062(8) 0.90886(12) 0.0179(3) Uani d . . . 1 . .
H H3 0.0958 1.1182 0.8621 0.021 Uiso calc U . R 1 . .
C C4 -0.00255(13) 0.99028(7) 0.95220(11) 0.0119(3) Uani d . . . 1 . .
C C5 -0.04238(14) 0.92954(7) 0.92856(11) 0.0133(3) Uani d . . . 1 . .
C C6 -0.04562(14) 0.90774(8) 0.82956(12) 0.0145(3) Uani d . . . 1 . .
C C7 -0.07721(15) 0.88999(8) 0.99671(12) 0.0179(3) Uani d . . . 1 . .
H H7 -0.1049 0.8495 0.9798 0.021 Uiso calc U . R 1 . .
C C8 -0.00649(14) 0.89026(8) 0.48776(12) 0.0142(3) Uani d . . . 1 . .
H H8 -0.0057 0.8755 0.425 0.017 Uiso calc U . R 1 . .
C C9 -0.09240(14) 0.93249(8) 0.50772(12) 0.0161(3) Uani d . . . 1 . .
H H9 -0.1494 0.9468 0.4592 0.019 Uiso calc U . R 1 . .
C C10 -0.09491(14) 0.95389(8) 0.59931(12) 0.0147(3) Uani d . . . 1 . .
H H10 -0.1526 0.9834 0.6147 0.018 Uiso calc U . R 1 . .
C C11 -0.01076(14) 0.93090(7) 0.66767(11) 0.0131(3) Uani d . . . 1 . .
C C12 0.07294(13) 0.88862(7) 0.64451(11) 0.0128(3) Uani d . . . 1 . .
H H12 0.1291 0.8728 0.6925 0.015 Uiso calc U . R 1 . .
C C13 0.16420(15) 0.80269(8) 0.42053(12) 0.0151(3) Uani d . . . 1 . .
C C14 0.14034(17) 0.74475(8) 0.38092(12) 0.0198(4) Uani d . . . 1 . .
C C15 0.12885(19) 0.73345(9) 0.28444(13) 0.0251(4) Uani d . . . 1 . .
C C16 0.14259(17) 0.78168(9) 0.22282(12) 0.0225(4) Uani d . . . 1 . .
C C17 0.16959(16) 0.84000(8) 0.25803(12) 0.0187(4) Uani d . . . 1 . .
C C18 0.18023(14) 0.84865(8) 0.35442(12) 0.0146(3) Uani d . . . 1 . .
C C19 0.31359(14) 0.85489(7) 0.54840(11) 0.0136(3) Uani d . . . 1 . .
C C20 0.41233(15) 0.82255(8) 0.52171(13) 0.0180(4) Uani d . . . 1 . .
C C21 0.52598(15) 0.84691(9) 0.52159(13) 0.0224(4) Uani d . . . 1 . .
C C22 0.54591(15) 0.90684(10) 0.55303(14) 0.0246(4) Uani d . . . 1 . .
C C23 0.45281(16) 0.94127(8) 0.58083(13) 0.0204(4) Uani d . . . 1 . .
C C24 0.33979(14) 0.91558(8) 0.57589(12) 0.0154(3) Uani d . . . 1 . .
C C25 0.16547(16) 0.76354(8) 0.60701(12) 0.0158(3) Uani d . . . 1 . .
C C26 0.05313(17) 0.73623(9) 0.60858(13) 0.0222(4) Uani d . . . 1 . .
C C27 0.0243(2) 0.69180(9) 0.67192(15) 0.0291(5) Uani d . . . 1 . .
C C28 0.1118(2) 0.67120(9) 0.73998(14) 0.0300(5) Uani d . . . 1 . .
C C29 0.22417(19) 0.69584(8) 0.74176(13) 0.0261(4) Uani d . . . 1 . .
C C30 0.24908(16) 0.74111(8) 0.67709(13) 0.0193(4) Uani d . . . 1 . .
C C35 0.1458(2) 0.55096(10) 0.33151(16) 0.0344(5) Uani d . . . 1 . .
H H35A 0.0619 0.5583 0.3408 0.052 Uiso calc U . R 1 . .
H H35B 0.1551 0.5495 0.2639 0.052 Uiso calc U . R 1 . .
H H35C 0.1946 0.5847 0.3607 0.052 Uiso calc U . R 1 . .
C C1S 0.18066(16) 0.48728(9) 0.46900(13) 0.0232(4) Uani d . . . 1 . .
C C2S 0.14079(17) 0.53277(10) 0.52766(15) 0.0282(4) Uani d . . . 1 . .
H H2S 0.1108 0.5712 0.5028 0.034 Uiso calc U . R 1 . .
C C3S 0.14597(19) 0.52054(10) 0.62350(15) 0.0312(5) Uani d . . . 1 . .
H H3S 0.1187 0.5512 0.6643 0.037 Uiso calc U . R 1 . .
C C4S 0.18962(17) 0.46514(10) 0.66137(14) 0.0268(4) Uani d . . . 1 . .
H H4S 0.1933 0.458 0.7273 0.032 Uiso calc U . R 1 . .
C C5S 0.22815(15) 0.41985(9) 0.60162(13) 0.0202(4) Uani d . . . 1 . .
C C6S 0.22286(16) 0.43019(9) 0.50509(13) 0.0216(4) Uani d . . . 1 . .
H H6S 0.2476 0.3989 0.4642 0.026 Uiso calc U . R 1 . .
C C8S 0.2991(2) 0.31598(9) 0.58470(15) 0.0288(4) Uani d . . . 1 . .
H H8S1 0.2259 0.3031 0.547 0.043 Uiso calc U . R 1 . .
H H8S2 0.3306 0.281 0.6234 0.043 Uiso calc U . R 1 . .
H H8S3 0.3584 0.3291 0.5428 0.043 Uiso calc U . R 1 . .
F F14 0.12829(12) 0.69428(5) 0.43582(8) 0.0301(3) Uani d . . . 1 . .
F F15 0.10410(13) 0.67662(5) 0.25021(8) 0.0383(3) Uani d . . . 1 . .
F F16 0.13125(12) 0.77191(6) 0.12964(8) 0.0359(3) Uani d . . . 1 . .
F F17 0.18424(10) 0.88729(5) 0.19949(7) 0.0239(2) Uani d . . . 1 . .
F F18 0.20406(9) 0.90776(4) 0.38376(7) 0.0181(2) Uani d . . . 1 . .
F F20 0.39846(10) 0.76308(5) 0.49290(8) 0.0248(3) Uani d . . . 1 . .
F F21 0.61569(10) 0.81388(6) 0.49179(9) 0.0331(3) Uani d . . . 1 . .
F F22 0.65536(10) 0.93199(7) 0.55497(10) 0.0397(3) Uani d . . . 1 . .
F F23 0.47130(10) 1.00007(5) 0.60984(9) 0.0305(3) Uani d . . . 1 . .
F F24 0.25269(9) 0.95541(4) 0.59683(7) 0.0193(2) Uani d . . . 1 . .
F F26 -0.03592(10) 0.75427(6) 0.54366(8) 0.0303(3) Uani d . . . 1 . .
F F27 -0.08646(13) 0.66835(7) 0.66834(10) 0.0476(4) Uani d . . . 1 . .
F F28 0.08594(15) 0.62804(6) 0.80224(9) 0.0454(4) Uani d . . . 1 . .
F F29 0.31013(13) 0.67701(6) 0.80771(9) 0.0392(3) Uani d . . . 1 . .
F F30 0.36181(10) 0.76326(6) 0.68727(8) 0.0294(3) Uani d . . . 1 . .
N N1 -0.00939(12) 0.95113(6) 0.76395(9) 0.0129(3) Uani d . . . 1 . .
N N2 0.07704(11) 0.86906(6) 0.55493(9) 0.0124(3) Uani d . . . 1 . .
O O1 0.05150(11) 1.04682(6) 0.72030(8) 0.0201(3) Uani d . . . 1 . .
O O2 -0.07755(12) 0.85628(6) 0.80428(9) 0.0238(3) Uani d . . . 1 . .
O O1S 0.27310(13) 0.36670(6) 0.64461(9) 0.0271(3) Uani d . . . 1 . .
O O2S 0.18338(15) 0.49325(7) 0.37381(10) 0.0346(4) 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
B1 N2 . 1.636(2) ?
B1 C25 . 1.642(3) ?
B1 C19 . 1.644(3) ?
B1 C13 . 1.645(3) ?
C1 O1 . 1.214(2) ?
C1 N1 . 1.406(2) ?
C1 C2 . 1.486(2) ?
C2 C3 . 1.374(2) ?
C2 C4 . 1.410(2) ?
C3 C7 3_577 1.406(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.413(2) ?
C4 C4 3_577 1.422(3) ?
C5 C7 . 1.377(2) ?
C5 C6 . 1.485(2) ?
C6 O2 . 1.209(2) ?
C6 N1 . 1.410(2) ?
C7 C3 3_577 1.406(3) ?
C7 H7 . 0.95 ?
C8 N2 . 1.357(2) ?
C8 C9 . 1.377(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.388(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.373(2) ?
C11 N1 . 1.439(2) ?
C12 N2 . 1.350(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.385(2) ?
C13 C18 . 1.390(2) ?
C14 F14 . 1.353(2) ?
C14 C15 . 1.391(3) ?
C15 F15 . 1.337(2) ?
C15 C16 . 1.378(3) ?
C16 F16 . 1.339(2) ?
C16 C17 . 1.376(3) ?
C17 F17 . 1.337(2) ?
C17 C18 . 1.381(3) ?
C18 F18 . 1.358(2) ?
C19 C24 . 1.388(2) ?
C19 C20 . 1.396(2) ?
C20 F20 . 1.349(2) ?
C20 C21 . 1.384(3) ?
C21 F21 . 1.338(2) ?
C21 C22 . 1.377(3) ?
C22 F22 . 1.345(2) ?
C22 C23 . 1.373(3) ?
C23 F23 . 1.342(2) ?
C23 C24 . 1.384(3) ?
C24 F24 . 1.358(2) ?
C25 C30 . 1.393(2) ?
C25 C26 . 1.398(3) ?
C26 F26 . 1.356(2) ?
C26 C27 . 1.376(3) ?
C27 F27 . 1.343(3) ?
C27 C28 . 1.389(3) ?
C28 F28 . 1.336(2) ?
C28 C29 . 1.371(3) ?
C29 F29 . 1.347(2) ?
C29 C30 . 1.389(3) ?
C30 F30 . 1.352(2) ?
C35 O2S . 1.428(3) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C1S O2S . 1.367(3) ?
C1S C2S . 1.390(3) ?
C1S C6S . 1.398(3) ?
C2S C3S . 1.388(3) ?
C2S H2S . 0.95 ?
C3S C4S . 1.380(3) ?
C3S H3S . 0.95 ?
C4S C5S . 1.391(3) ?
C4S H4S . 0.95 ?
C5S O1S . 1.372(2) ?
C5S C6S . 1.390(3) ?
C6S H6S . 0.95 ?
C8S O1S . 1.433(3) ?
C8S H8S1 . 0.98 ?
C8S H8S2 . 0.98 ?
C8S H8S3 . 0.98 ?

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
N2 B1 C25 . . 102.81(14) ?
N2 B1 C19 . . 110.38(14) ?
C25 B1 C19 . . 114.26(13) ?
N2 B1 C13 . . 107.90(13) ?
C25 B1 C13 . . 116.05(14) ?
C19 B1 C13 . . 105.31(13) ?
O1 C1 N1 . . 120.51(15) ?
O1 C1 C2 . . 123.49(16) ?
N1 C1 C2 . . 116.00(14) ?
C3 C2 C4 . . 120.62(15) ?
C3 C2 C1 . . 119.43(15) ?
C4 C2 C1 . . 119.95(15) ?
C2 C3 C7 . 3_577 120.37(16) ?
C2 C3 H3 . . 119.8 ?
C7 C3 H3 3_577 . 119.8 ?
C2 C4 C5 . . 121.85(15) ?
C2 C4 C4 . 3_577 119.19(18) ?
C5 C4 C4 . 3_577 118.96(19) ?
C7 C5 C4 . . 120.61(15) ?
C7 C5 C6 . . 119.52(15) ?
C4 C5 C6 . . 119.86(15) ?
O2 C6 N1 . . 120.39(16) ?
O2 C6 C5 . . 123.55(16) ?
N1 C6 C5 . . 116.05(14) ?
C5 C7 C3 . 3_577 120.24(16) ?
C5 C7 H7 . . 119.9 ?
C3 C7 H7 3_577 . 119.9 ?
N2 C8 C9 . . 122.04(16) ?
N2 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C8 C9 C10 . . 119.42(15) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 118.02(16) ?
C11 C10 H10 . . 121.0 ?
C9 C10 H10 . . 121.0 ?
C12 C11 C10 . . 120.50(15) ?
C12 C11 N1 . . 118.99(14) ?
C10 C11 N1 . . 120.52(15) ?
N2 C12 C11 . . 121.36(14) ?
N2 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C14 C13 C18 . . 113.40(16) ?
C14 C13 B1 . . 127.64(15) ?
C18 C13 B1 . . 118.84(15) ?
F14 C14 C13 . . 120.88(16) ?
F14 C14 C15 . . 115.26(16) ?
C13 C14 C15 . . 123.85(17) ?
F15 C15 C16 . . 119.26(17) ?
F15 C15 C14 . . 121.18(17) ?
C16 C15 C14 . . 119.56(17) ?
F16 C16 C17 . . 120.15(17) ?
F16 C16 C15 . . 120.56(17) ?
C17 C16 C15 . . 119.29(17) ?
F17 C17 C16 . . 120.23(16) ?
F17 C17 C18 . . 120.97(16) ?
C16 C17 C18 . . 118.79(16) ?
F18 C18 C17 . . 115.39(15) ?
F18 C18 C13 . . 119.51(15) ?
C17 C18 C13 . . 125.06(16) ?
C24 C19 C20 . . 113.14(15) ?
C24 C19 B1 . . 128.63(14) ?
C20 C19 B1 . . 117.87(15) ?
F20 C20 C21 . . 116.09(16) ?
F20 C20 C19 . . 118.95(15) ?
C21 C20 C19 . . 124.96(17) ?
F21 C21 C22 . . 119.77(17) ?
F21 C21 C20 . . 121.74(18) ?
C22 C21 C20 . . 118.48(17) ?
F22 C22 C23 . . 120.07(19) ?
F22 C22 C21 . . 120.31(18) ?
C23 C22 C21 . . 119.61(16) ?
F23 C23 C22 . . 119.84(16) ?
F23 C23 C24 . . 120.51(17) ?
C22 C23 C24 . . 119.61(17) ?
F24 C24 C23 . . 114.67(16) ?
F24 C24 C19 . . 121.19(15) ?
C23 C24 C19 . . 124.10(16) ?
C30 C25 C26 . . 113.23(16) ?
C30 C25 B1 . . 127.30(16) ?
C26 C25 B1 . . 119.22(15) ?
F26 C26 C27 . . 116.21(17) ?
F26 C26 C25 . . 118.76(16) ?
C27 C26 C25 . . 125.03(18) ?
F27 C27 C26 . . 120.89(19) ?
F27 C27 C28 . . 120.15(18) ?
C26 C27 C28 . . 118.96(19) ?
F28 C28 C29 . . 121.1(2) ?
F28 C28 C27 . . 120.0(2) ?
C29 C28 C27 . . 118.87(18) ?
F29 C29 C28 . . 119.88(18) ?
F29 C29 C30 . . 119.85(19) ?
C28 C29 C30 . . 120.26(18) ?
F30 C30 C29 . . 115.06(16) ?
F30 C30 C25 . . 121.29(16) ?
C29 C30 C25 . . 123.65(18) ?
O2S C35 H35A . . 109.5 ?
O2S C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
O2S C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
O2S C1S C2S . . 124.79(18) ?
O2S C1S C6S . . 114.16(17) ?
C2S C1S C6S . . 121.05(19) ?
C3S C2S C1S . . 118.26(19) ?
C3S C2S H2S . . 120.9 ?
C1S C2S H2S . . 120.9 ?
C4S C3S C2S . . 121.96(19) ?
C4S C3S H3S . . 119.0 ?
C2S C3S H3S . . 119.0 ?
C3S C4S C5S . . 119.09(19) ?
C3S C4S H4S . . 120.5 ?
C5S C4S H4S . . 120.5 ?
O1S C5S C6S . . 123.72(17) ?
O1S C5S C4S . . 115.74(17) ?
C6S C5S C4S . . 120.51(18) ?
C5S C6S C1S . . 119.10(18) ?
C5S C6S H6S . . 120.4 ?
C1S C6S H6S . . 120.4 ?
O1S C8S H8S1 . . 109.5 ?
O1S C8S H8S2 . . 109.5 ?
H8S1 C8S H8S2 . . 109.5 ?
O1S C8S H8S3 . . 109.5 ?
H8S1 C8S H8S3 . . 109.5 ?
H8S2 C8S H8S3 . . 109.5 ?
C1 N1 C6 . . 126.21(14) ?
C1 N1 C11 . . 116.70(13) ?
C6 N1 C11 . . 117.08(14) ?
C12 N2 C8 . . 118.63(14) ?
C12 N2 B1 . . 118.04(13) ?
C8 N2 B1 . . 123.33(14) ?
C5S O1S C8S . . 117.17(15) ?
C1S O2S C35 . . 117.89(17) ?



