#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:43:23 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/74/7237450.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237450
loop_
_publ_author_name
'Wang, Ren-Tzong'
'Lee, Gene-Hsiang'
'Lai, Chung K.'
_publ_section_title
;
 Anion-induced ionic liquid crystals of diphenylviologens
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9430
_journal_paper_doi               10.1039/C8TC03090A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C46 H67 B2 F8 N2 O2.5'
_chemical_formula_weight         861.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                98.0699(10)
_cell_angle_beta                 93.6023(11)
_cell_angle_gamma                93.0372(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7273(2)
_cell_length_b                   10.0812(3)
_cell_length_c                   30.1503(9)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.24
_cell_measurement_theta_min      2.97
_cell_volume                     2316.33(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14828
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.985
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0912P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6927
_reflns_number_total             8748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc03090a2.cif
_cod_data_source_block           ic17843
_cod_original_cell_volume        2316.32(11)
_cod_original_formula_sum        'C46 H67 B2 F8 N2 O2.50'
_cod_database_code               7237450
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5516(2) 0.64655(18) 0.30477(5) 0.0352(4) Uani 1 1 d . . . . .
N1 N 0.5289(2) 0.56837(18) 0.11764(6) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.5239(3) 0.6698(2) 0.09328(7) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.5286 0.7597 0.1081 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5122(3) 0.6454(2) 0.04729(7) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.5078 0.7183 0.0305 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5067(3) 0.5147(2) 0.02496(7) 0.0259(4) Uani 1 1 d . . . . .
C4 C 0.5141(3) 0.4113(2) 0.05130(8) 0.0339(5) Uani 1 1 d . . . . .
H4 H 0.5119 0.3207 0.0373 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5245(3) 0.4399(2) 0.09715(8) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.5288 0.3688 0.1147 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5355(3) 0.5942(2) 0.16628(7) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.6528(3) 0.5298(3) 0.19114(8) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.7310 0.4716 0.1765 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6549(3) 0.5510(3) 0.23729(8) 0.0391(6) Uani 1 1 d . . . . .
H8 H 0.7350 0.5072 0.2546 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5405(3) 0.6363(2) 0.25885(7) 0.0279(5) Uani 1 1 d . . . . .
C10 C 0.4269(3) 0.7027(2) 0.23377(7) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.3507 0.7628 0.2484 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4244(3) 0.6813(2) 0.18712(7) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.3464 0.7266 0.1697 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4258(3) 0.7215(2) 0.32843(7) 0.0309(5) Uani 1 1 d . . . . .
H12A H 0.3071 0.6837 0.3178 0.037 Uiso 1 1 calc R U . . .
H12B H 0.4359 0.8163 0.3231 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4595(3) 0.7134(2) 0.37791(7) 0.0300(5) Uani 1 1 d . . . . .
H13A H 0.5823 0.7425 0.3873 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4405 0.6190 0.3830 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3420(3) 0.8005(2) 0.40676(7) 0.0300(5) Uani 1 1 d . . . . .
H14A H 0.2193 0.7707 0.3975 0.036 Uiso 1 1 calc R U . . .
H14B H 0.3601 0.8947 0.4013 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3751(3) 0.7950(2) 0.45681(7) 0.0285(5) Uani 1 1 d . . . . .
H15A H 0.4988 0.8219 0.4658 0.034 Uiso 1 1 calc R U . . .
H15B H 0.3534 0.7012 0.4623 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2621(3) 0.8852(2) 0.48611(7) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.2835 0.9789 0.4805 0.036 Uiso 1 1 calc R U . . .
H16B H 0.1384 0.8582 0.4771 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2947(3) 0.8804(2) 0.53622(7) 0.0293(5) Uani 1 1 d . . . . .
H17A H 0.4188 0.9062 0.5452 0.035 Uiso 1 1 calc R U . . .
H17B H 0.2714 0.7870 0.5419 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1833(3) 0.9725(2) 0.56538(7) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.2064 1.0658 0.5595 0.036 Uiso 1 1 calc R U . . .
H18B H 0.0593 0.9466 0.5564 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2152(3) 0.9688(2) 0.61552(7) 0.0307(5) Uani 1 1 d . . . . .
H19A H 0.3394 0.9934 0.6245 0.037 Uiso 1 1 calc R U . . .
H19B H 0.1898 0.8760 0.6216 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1049(3) 1.0632(2) 0.64407(7) 0.0329(5) Uani 1 1 d . . . . .
H20A H 0.1309 1.1559 0.6380 0.039 Uiso 1 1 calc R U . . .
H20B H -0.0191 1.0389 0.6348 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1335(3) 1.0609(3) 0.69430(8) 0.0339(5) Uani 1 1 d . . . . .
H21A H 0.1047 0.9688 0.7006 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2579 1.0833 0.7036 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0255(4) 1.1578(3) 0.72229(8) 0.0422(6) Uani 1 1 d . . . . .
H22A H 0.0560 1.2500 0.7164 0.051 Uiso 1 1 calc R U . . .
H22B H -0.0987 1.1363 0.7125 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0501(5) 1.1547(3) 0.77245(9) 0.0548(8) Uani 1 1 d . . . . .
H23A H 0.0022 1.0685 0.7793 0.082 Uiso 1 1 calc R U . . .
H23B H -0.0104 1.2278 0.7885 0.082 Uiso 1 1 calc R U . . .
H23C H 0.1743 1.1658 0.7820 0.082 Uiso 1 1 calc R U . . .
B1 B 0.0187(4) 0.6157(3) 0.09343(10) 0.0395(6) Uani 1 1 d D . . . .
F1 F 0.0773(5) 0.7343(2) 0.12057(9) 0.0678(9) Uani 0.744(2) 1 d D . P A 1
F2 F -0.1030(5) 0.5399(4) 0.11361(11) 0.0696(10) Uani 0.744(2) 1 d D . P A 1
F3 F -0.0526(4) 0.6386(3) 0.05208(10) 0.0609(8) Uani 0.744(2) 1 d D . P A 1
F4 F 0.1583(4) 0.5318(3) 0.0899(2) 0.0724(11) Uani 0.744(2) 1 d D . P A 1
F1' F -0.0317(13) 0.7309(7) 0.1183(3) 0.0678(9) Uani 0.256(2) 1 d D . P A 2
F2' F -0.1134(17) 0.5279(15) 0.0953(4) 0.0696(10) Uani 0.256(2) 1 d D . P A 2
F3' F 0.0314(13) 0.6479(11) 0.0514(3) 0.0609(8) Uani 0.256(2) 1 d D . P A 2
F4' F 0.1765(13) 0.5713(12) 0.0974(9) 0.0724(11) Uani 0.256(2) 1 d D . P A 2
O2 O 1.0513(2) 0.42976(17) 0.28624(5) 0.0360(4) Uani 1 1 d . . . . .
N2 N 1.0082(2) 0.15907(18) 0.11126(6) 0.0262(4) Uani 1 1 d . . . . .
C24 C 1.0061(4) 0.2330(2) 0.07729(8) 0.0435(7) Uani 1 1 d . . . . .
H24 H 1.0055 0.3280 0.0837 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0050(4) 0.1732(2) 0.03370(8) 0.0452(7) Uani 1 1 d . . . . .
H25 H 1.0071 0.2269 0.0102 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0009(3) 0.0340(2) 0.02346(7) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.9986(3) -0.0391(2) 0.05927(7) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.9935 -0.1344 0.0536 0.040 Uiso 1 1 calc R U . . .
C28 C 1.0035(3) 0.0247(2) 0.10250(7) 0.0311(5) Uani 1 1 d . . . . .
H28 H 1.0036 -0.0267 0.1266 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0163(3) 0.2261(2) 0.15712(7) 0.0268(5) Uani 1 1 d . . . . .
C30 C 1.1364(4) 0.3328(3) 0.17043(8) 0.0413(6) Uani 1 1 d . . . . .
H30 H 1.2132 0.3613 0.1497 0.050 Uiso 1 1 calc R U . . .
C31 C 1.1440(4) 0.3979(3) 0.21391(8) 0.0419(6) Uani 1 1 d . . . . .
H31 H 1.2256 0.4720 0.2231 0.050 Uiso 1 1 calc R U . . .
C32 C 1.0329(3) 0.3556(2) 0.24435(7) 0.0286(5) Uani 1 1 d . . . . .
C33 C 0.9141(3) 0.2484(2) 0.23091(7) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.8382 0.2191 0.2517 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9054(3) 0.1831(2) 0.18698(7) 0.0298(5) Uani 1 1 d . . . . .
H34 H 0.8235 0.1094 0.1776 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9400(3) 0.3947(2) 0.31938(7) 0.0297(5) Uani 1 1 d . . . . .
H35A H 0.9669 0.3062 0.3278 0.036 Uiso 1 1 calc R U . . .
H35B H 0.8170 0.3900 0.3077 0.036 Uiso 1 1 calc R U . . .
C36 C 0.9721(3) 0.5028(2) 0.35962(7) 0.0319(5) Uani 1 1 d . . . . .
H36A H 0.9517 0.5911 0.3501 0.038 Uiso 1 1 calc R U . . .
H36B H 1.0951 0.5046 0.3712 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8561(3) 0.4811(2) 0.39702(7) 0.0301(5) Uani 1 1 d . . . . .
H37A H 0.8750 0.3921 0.4061 0.036 Uiso 1 1 calc R U . . .
H37B H 0.7332 0.4808 0.3856 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8904(3) 0.5888(2) 0.43802(7) 0.0292(5) Uani 1 1 d . . . . .
H38A H 1.0135 0.5889 0.4493 0.035 Uiso 1 1 calc R U . . .
H38B H 0.8719 0.6777 0.4288 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7752(3) 0.5688(2) 0.47594(7) 0.0301(5) Uani 1 1 d . . . . .
H39A H 0.7931 0.4797 0.4850 0.036 Uiso 1 1 calc R U . . .
H39B H 0.6521 0.5693 0.4647 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8103(3) 0.6760(2) 0.51708(7) 0.0294(5) Uani 1 1 d . . . . .
H40A H 0.9337 0.6763 0.5281 0.035 Uiso 1 1 calc R U . . .
H40B H 0.7908 0.7651 0.5081 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6963(3) 0.6546(2) 0.55505(7) 0.0308(5) Uani 1 1 d . . . . .
H41A H 0.7143 0.5647 0.5636 0.037 Uiso 1 1 calc R U . . .
H41B H 0.5730 0.6556 0.5440 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7317(3) 0.7595(2) 0.59679(7) 0.0300(5) Uani 1 1 d . . . . .
H42A H 0.8558 0.7607 0.6074 0.036 Uiso 1 1 calc R U . . .
H42B H 0.7096 0.8492 0.5886 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6202(3) 0.7333(2) 0.63488(8) 0.0337(5) Uani 1 1 d . . . . .
H43A H 0.4964 0.7339 0.6243 0.040 Uiso 1 1 calc R U . . .
H43B H 0.6402 0.6425 0.6423 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6549(3) 0.8343(2) 0.67744(8) 0.0339(5) Uani 1 1 d . . . . .
H44A H 0.7786 0.8341 0.6881 0.041 Uiso 1 1 calc R U . . .
H44B H 0.6337 0.9251 0.6702 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5429(4) 0.8052(3) 0.71482(9) 0.0465(7) Uani 1 1 d . . . . .
H45A H 0.4193 0.8076 0.7043 0.056 Uiso 1 1 calc R U . . .
H45B H 0.5616 0.7132 0.7212 0.056 Uiso 1 1 calc R U . . .
C46 C 0.5783(5) 0.9017(4) 0.75785(10) 0.0637(9) Uani 1 1 d . . . . .
H46A H 0.7009 0.9017 0.7683 0.096 Uiso 1 1 calc R U . . .
H46B H 0.5053 0.8739 0.7808 0.096 Uiso 1 1 calc R U . . .
H46C H 0.5515 0.9923 0.7524 0.096 Uiso 1 1 calc R U . . .
B2 B 0.5046(4) 0.0591(4) 0.10756(14) 0.0622(10) Uani 1 1 d D . . . .
F5 F 0.3871(5) 0.1368(5) 0.12430(16) 0.1173(14) Uani 0.744(2) 1 d D . P A 1
F6 F 0.4376(6) -0.0366(3) 0.07079(12) 0.1057(12) Uani 0.744(2) 1 d D . P A 1
F7 F 0.6324(4) 0.1379(3) 0.09155(15) 0.0965(11) Uani 0.744(2) 1 d D . P A 1
F8 F 0.5847(5) -0.0188(3) 0.13662(11) 0.0784(9) Uani 0.744(2) 1 d D . P A 1
F5' F 0.3739(14) 0.0015(12) 0.1304(4) 0.1173(14) Uani 0.256(2) 1 d D . P A 2
F6' F 0.4094(16) 0.1106(9) 0.0753(3) 0.1057(12) Uani 0.256(2) 1 d D . P A 2
F7' F 0.5371(12) 0.1803(8) 0.1399(3) 0.0965(11) Uani 0.256(2) 1 d D . P A 2
F8' F 0.6353(12) -0.0107(9) 0.1110(4) 0.0784(9) Uani 0.256(2) 1 d D . P A 2
O3 O 0.4232(17) 0.0932(13) -0.0019(4) 0.199(5) Uiso 0.5 1 d . . P B -1
H3A H 0.4091 0.0133 0.0057 0.298 Uiso 0.5 1 d R U P B -1
H3B H 0.5362 0.1150 0.0111 0.298 Uiso 0.5 1 d R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C9 O1 C12 117.66(17) .
C1 N1 C5 120.43(19) .
C1 N1 C6 120.69(18) .
C5 N1 C6 118.87(18) .
N1 C1 C2 120.8(2) .
C1 C2 C3 120.6(2) .
C2 C3 C4 117.3(2) .
C2 C3 C3 121.6(2) 2_665
C4 C3 C3 121.1(2) 2_665
C5 C4 C3 120.4(2) .
N1 C5 C4 120.6(2) .
C11 C6 C7 120.9(2) .
C11 C6 N1 119.71(19) .
C7 C6 N1 119.38(19) .
C8 C7 C6 119.3(2) .
C7 C8 C9 120.5(2) .
O1 C9 C10 125.1(2) .
O1 C9 C8 115.2(2) .
C10 C9 C8 119.7(2) .
C9 C10 C11 119.9(2) .
C6 C11 C10 119.7(2) .
O1 C12 C13 107.91(18) .
C12 C13 C14 112.18(19) .
C13 C14 C15 113.08(19) .
C14 C15 C16 113.52(19) .
C17 C16 C15 113.81(19) .
C16 C17 C18 113.55(19) .
C19 C18 C17 114.00(19) .
C18 C19 C20 113.16(19) .
C21 C20 C19 114.3(2) .
C22 C21 C20 113.5(2) .
C23 C22 C21 114.2(2) .
F2' B1 F4' 116.7(10) .
F2' B1 F3' 112.1(7) .
F4' B1 F3' 96.0(12) .
F2' B1 F1' 103.0(8) .
F4' B1 F1' 123.7(9) .
F3' B1 F1' 104.6(7) .
F3 B1 F1 111.9(2) .
F3 B1 F2 109.1(3) .
F1 B1 F2 112.6(3) .
F3 B1 F4 112.9(4) .
F1 B1 F4 107.8(3) .
F2 B1 F4 102.3(3) .
C32 O2 C35 118.38(17) .
C28 N2 C24 120.14(19) .
C28 N2 C29 120.46(18) .
C24 N2 C29 119.39(19) .
N2 C24 C25 120.9(2) .
C24 C25 C26 120.4(2) .
C27 C26 C25 117.1(2) .
C27 C26 C26 121.2(2) 2_755
C25 C26 C26 121.7(3) 2_755
C28 C27 C26 120.7(2) .
N2 C28 C27 120.7(2) .
C34 C29 C30 120.7(2) .
C34 C29 N2 120.10(19) .
C30 C29 N2 119.18(19) .
C31 C30 C29 119.6(2) .
C30 C31 C32 120.3(2) .
O2 C32 C33 125.5(2) .
O2 C32 C31 114.7(2) .
C33 C32 C31 119.8(2) .
C32 C33 C34 120.0(2) .
C29 C34 C33 119.6(2) .
O2 C35 C36 106.87(18) .
C35 C36 C37 112.54(19) .
C36 C37 C38 112.65(19) .
C39 C38 C37 113.46(19) .
C38 C39 C40 113.45(19) .
C41 C40 C39 113.18(19) .
C40 C41 C42 113.93(19) .
C43 C42 C41 112.96(19) .
C44 C43 C42 114.4(2) .
C45 C44 C43 113.3(2) .
C46 C45 C44 114.3(2) .
F8' B2 F6' 139.0(8) .
F5 B2 F7 108.7(4) .
F5 B2 F8 116.3(4) .
F7 B2 F8 108.3(3) .
F8' B2 F5' 106.5(7) .
F6' B2 F5' 101.6(8) .
F5 B2 F6 113.1(4) .
F7 B2 F6 106.6(4) .
F8 B2 F6 103.3(3) .
F8' B2 F7' 107.2(6) .
F6' B2 F7' 98.8(6) .
F5' B2 F7' 95.8(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.371(3) .
O1 C12 1.427(3) .
N1 C1 1.341(3) .
N1 C5 1.352(3) .
N1 C6 1.450(3) .
C1 C2 1.370(3) .
C2 C3 1.390(3) .
C3 C4 1.398(3) .
C3 C3 1.488(4) 2_665
C4 C5 1.368(3) .
C6 C11 1.377(3) .
C6 C7 1.386(3) .
C7 C8 1.377(3) .
C8 C9 1.392(3) .
C9 C10 1.383(3) .
C10 C11 1.391(3) .
C12 C13 1.513(3) .
C13 C14 1.524(3) .
C14 C15 1.524(3) .
C15 C16 1.525(3) .
C16 C17 1.524(3) .
C17 C18 1.525(3) .
C18 C19 1.522(3) .
C19 C20 1.523(3) .
C20 C21 1.520(3) .
C21 C22 1.518(3) .
C22 C23 1.517(4) .
B1 F2' 1.324(9) .
B1 F4' 1.325(9) .
B1 F3' 1.358(8) .
B1 F1' 1.379(7) .
B1 F3 1.386(4) .
B1 F1 1.387(4) .
B1 F2 1.402(4) .
B1 F4 1.405(4) .
O2 C32 1.370(3) .
O2 C35 1.427(3) .
N2 C28 1.341(3) .
N2 C24 1.349(3) .
N2 C29 1.447(3) .
C24 C25 1.366(3) .
C25 C26 1.392(3) .
C26 C27 1.390(3) .
C26 C26 1.482(4) 2_755
C27 C28 1.367(3) .
C29 C34 1.378(3) .
C29 C30 1.381(3) .
C30 C31 1.377(3) .
C31 C32 1.389(3) .
C32 C33 1.379(3) .
C33 C34 1.390(3) .
C35 C36 1.511(3) .
C36 C37 1.516(3) .
C37 C38 1.526(3) .
C38 C39 1.521(3) .
C39 C40 1.527(3) .
C40 C41 1.520(3) .
C41 C42 1.527(3) .
C42 C43 1.522(3) .
C43 C44 1.522(3) .
C44 C45 1.514(3) .
C45 C46 1.509(4) .
B2 F8' 1.269(8) .
B2 F5 1.309(5) .
B2 F6' 1.360(8) .
B2 F7 1.387(5) .
B2 F8 1.394(5) .
B2 F5' 1.403(8) .
B2 F6 1.415(5) .
B2 F7' 1.452(8) .
