#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105077.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_7105077
loop_
_publ_author_name
'Xinjiao Wang'
'Frank W. Heinemann'
'Mei Yang'
'Berthold U. Melcher'
'Melinda Fekete'
'Anja-Verena Mudring'
'Peter Wasserscheid'
'Karsten Meyer'
_publ_section_title
;
 A new class of double alkyl-substituted, liquid crystalline
 imidazolium ionic liquids---a unique combination of structural
 features, viscosity effects, and thermal properties
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7405
_journal_page_last               7407
_journal_paper_doi               10.1039/b914939b
_journal_year                    2009
_chemical_formula_moiety         'C27 H53 N2, B F4'
_chemical_formula_sum            'C27 H53 B F4 N2'
_chemical_formula_weight         492.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.194(7)
_cell_angle_beta                 92.173(7)
_cell_angle_gamma                100.503(7)
_cell_formula_units_Z            4
_cell_length_a                   8.5500(7)
_cell_length_b                   8.7636(6)
_cell_length_c                   41.352(3)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     3044.2(4)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
φ- and ω-rotations with 0.60 ° and 24 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            66463
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                4770
_reflns_number_total             11142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914939b.txt
_cod_data_source_block           xw0902
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105077
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2689(5) 1.0297(5) 0.28941(9) 0.0602(9) Uani 1 1 d . . .
F11 F 0.3063(2) 1.0185(2) 0.25756(4) 0.0968(6) Uani 1 1 d . A .
F12 F 0.1540(7) 0.8941(7) 0.29449(18) 0.0856(16) Uani 0.610(11) 1 d PU A 1
F13 F 0.2061(14) 1.1538(10) 0.2942(3) 0.103(4) Uani 0.610(11) 1 d PU A 1
F14 F 0.3967(5) 1.0161(12) 0.31025(10) 0.095(2) Uani 0.610(11) 1 d PU A 1
F12A F 0.2402(19) 0.8990(10) 0.3039(2) 0.096(3) Uani 0.390(11) 1 d PU A 2
F13A F 0.151(2) 1.115(2) 0.2952(5) 0.107(5) Uani 0.390(11) 1 d PU A 2
F14A F 0.4009(7) 1.1330(14) 0.30322(16) 0.082(3) Uani 0.390(11) 1 d PU A 2
N1 N 0.2792(2) 0.5416(2) 0.26930(5) 0.0442(5) Uani 1 1 d . . .
N2 N 0.3776(2) 0.6432(2) 0.22527(5) 0.0461(5) Uani 1 1 d . . .
C1 C 0.2778(3) 0.6560(3) 0.24838(6) 0.0425(6) Uani 1 1 d . . .
H1A H 0.2150 0.7346 0.2498 0.051 Uiso 1 1 calc R . .
C2 C 0.4450(3) 0.5151(3) 0.23161(7) 0.0538(7) Uani 1 1 d . . .
H2A H 0.5205 0.4776 0.2189 0.065 Uiso 1 1 calc R . .
C3 C 0.3846(3) 0.4527(3) 0.25902(7) 0.0522(7) Uani 1 1 d . . .
H3A H 0.4100 0.3633 0.2694 0.063 Uiso 1 1 calc R . .
C4 C 0.1886(3) 0.5209(3) 0.29916(6) 0.0490(7) Uani 1 1 d . . .
H4A H 0.1384 0.4104 0.3011 0.059 Uiso 1 1 calc R . .
H4B H 0.1028 0.5829 0.2978 0.059 Uiso 1 1 calc R . .
C5 C 0.2937(3) 0.5701(3) 0.32897(6) 0.0515(7) Uani 1 1 d . . .
H5A H 0.3504 0.6781 0.3263 0.062 Uiso 1 1 calc R . .
H5B H 0.3745 0.5027 0.3312 0.062 Uiso 1 1 calc R . .
C6 C 0.1996(3) 0.5607(3) 0.35941(6) 0.0505(7) Uani 1 1 d . . .
H6A H 0.1401 0.4534 0.3616 0.061 Uiso 1 1 calc R . .
H6B H 0.1208 0.6304 0.3572 0.061 Uiso 1 1 calc R . .
C7 C 0.3025(3) 0.6049(3) 0.39001(6) 0.0528(7) Uani 1 1 d . . .
H7A H 0.3848 0.5388 0.3915 0.063 Uiso 1 1 calc R . .
H7B H 0.3578 0.7139 0.3883 0.063 Uiso 1 1 calc R . .
C8 C 0.2104(3) 0.5882(3) 0.42085(6) 0.0497(7) Uani 1 1 d . . .
H8A H 0.1533 0.4797 0.4223 0.060 Uiso 1 1 calc R . .
H8B H 0.1294 0.6558 0.4194 0.060 Uiso 1 1 calc R . .
C9 C 0.3116(3) 0.6290(3) 0.45170(6) 0.0513(7) Uani 1 1 d . . .
H9A H 0.3670 0.7383 0.4506 0.062 Uiso 1 1 calc R . .
H9B H 0.3939 0.5629 0.4531 0.062 Uiso 1 1 calc R . .
C10 C 0.2168(3) 0.6084(3) 0.48228(6) 0.0488(7) Uani 1 1 d . . .
H10A H 0.1602 0.4995 0.4831 0.059 Uiso 1 1 calc R . .
H10B H 0.1355 0.6755 0.4809 0.059 Uiso 1 1 calc R . .
C11 C 0.3161(3) 0.6465(3) 0.51357(6) 0.0503(7) Uani 1 1 d . . .
H11A H 0.3717 0.7558 0.5130 0.060 Uiso 1 1 calc R . .
H11B H 0.3982 0.5801 0.5149 0.060 Uiso 1 1 calc R . .
C12 C 0.2190(3) 0.6233(3) 0.54383(6) 0.0481(7) Uani 1 1 d . . .
H12A H 0.1632 0.5140 0.5444 0.058 Uiso 1 1 calc R . .
H12B H 0.1369 0.6897 0.5424 0.058 Uiso 1 1 calc R . .
C13 C 0.3165(3) 0.6608(3) 0.57543(6) 0.0505(7) Uani 1 1 d . . .
H13A H 0.3992 0.5951 0.5769 0.061 Uiso 1 1 calc R . .
H13B H 0.3713 0.7705 0.5751 0.061 Uiso 1 1 calc R . .
C14 C 0.2170(3) 0.6351(3) 0.60522(6) 0.0557(7) Uani 1 1 d . . .
H14A H 0.1614 0.5257 0.6054 0.067 Uiso 1 1 calc R . .
H14B H 0.1349 0.7015 0.6039 0.067 Uiso 1 1 calc R . .
C15 C 0.3146(4) 0.6712(3) 0.63687(6) 0.0728(9) Uani 1 1 d . . .
H15A H 0.2437 0.6551 0.6551 0.109 Uiso 1 1 calc R . .
H15B H 0.3703 0.7794 0.6369 0.109 Uiso 1 1 calc R . .
H15C H 0.3927 0.6023 0.6389 0.109 Uiso 1 1 calc R . .
C16 C 0.4054(3) 0.7465(3) 0.19728(6) 0.0538(7) Uani 1 1 d . . .
H16A H 0.5198 0.7935 0.1971 0.065 Uiso 1 1 calc R . .
H16B H 0.3444 0.8315 0.1994 0.065 Uiso 1 1 calc R . .
C17 C 0.3568(3) 0.6614(3) 0.16574(6) 0.0579(8) Uani 1 1 d . . .
H17A H 0.2422 0.6153 0.1659 0.069 Uiso 1 1 calc R . .
H17B H 0.4168 0.5754 0.1638 0.069 Uiso 1 1 calc R . .
C18 C 0.3863(3) 0.7655(3) 0.13634(6) 0.0601(8) Uani 1 1 d . . .
H18A H 0.3208 0.8475 0.1375 0.072 Uiso 1 1 calc R . .
H18B H 0.4995 0.8170 0.1369 0.072 Uiso 1 1 calc R . .
C19 C 0.3472(4) 0.6779(3) 0.10459(6) 0.0657(8) Uani 1 1 d . . .
H19A H 0.2341 0.6262 0.1041 0.079 Uiso 1 1 calc R . .
H19B H 0.4127 0.5958 0.1035 0.079 Uiso 1 1 calc R . .
C20 C 0.3756(4) 0.7791(3) 0.07489(6) 0.0661(8) Uani 1 1 d . . .
H20A H 0.4863 0.8375 0.0762 0.079 Uiso 1 1 calc R . .
H20B H 0.3034 0.8555 0.0749 0.079 Uiso 1 1 calc R . .
C21 C 0.3490(4) 0.6877(3) 0.04307(6) 0.0675(8) Uani 1 1 d . . .
H21A H 0.2372 0.6321 0.0414 0.081 Uiso 1 1 calc R . .
H21B H 0.4185 0.6088 0.0434 0.081 Uiso 1 1 calc R . .
C22 C 0.3830(4) 0.7888(3) 0.01319(6) 0.0697(9) Uani 1 1 d . . .
H22A H 0.3105 0.8649 0.0124 0.084 Uiso 1 1 calc R . .
H22B H 0.4934 0.8475 0.0153 0.084 Uiso 1 1 calc R . .
C23 C 0.3627(4) 0.6968(3) -0.01861(6) 0.0686(9) Uani 1 1 d . . .
H23A H 0.4343 0.6198 -0.0178 0.082 Uiso 1 1 calc R . .
H23B H 0.2519 0.6391 -0.0209 0.082 Uiso 1 1 calc R . .
C24 C 0.3986(4) 0.7985(3) -0.04816(6) 0.0695(9) Uani 1 1 d . . .
H24A H 0.5080 0.8591 -0.0454 0.083 Uiso 1 1 calc R . .
H24B H 0.3244 0.8729 -0.0493 0.083 Uiso 1 1 calc R . .
C25 C 0.3849(4) 0.7084(3) -0.08015(6) 0.0685(9) Uani 1 1 d . . .
H25A H 0.4582 0.6331 -0.0789 0.082 Uiso 1 1 calc R . .
H25B H 0.2752 0.6487 -0.0830 0.082 Uiso 1 1 calc R . .
C26 C 0.4225(4) 0.8098(3) -0.10953(6) 0.0697(9) Uani 1 1 d . . .
H26A H 0.5307 0.8725 -0.1063 0.084 Uiso 1 1 calc R . .
H26B H 0.3464 0.8823 -0.1113 0.084 Uiso 1 1 calc R . .
C27 C 0.4145(4) 0.7190(4) -0.14108(7) 0.0865(10) Uani 1 1 d . . .
H27A H 0.4382 0.7912 -0.1590 0.130 Uiso 1 1 calc R . .
H27B H 0.3075 0.6571 -0.1446 0.130 Uiso 1 1 calc R . .
H27C H 0.4927 0.6499 -0.1400 0.130 Uiso 1 1 calc R . .
B2 B 0.8954(5) 0.6287(5) 0.20976(9) 0.0643(10) Uani 1 1 d . . .
F21 F 0.8996(2) 0.60890(19) 0.24312(4) 0.0807(5) Uani 1 1 d . B .
F22 F 1.0162(6) 0.7636(4) 0.20339(11) 0.0618(11) Uani 0.701(8) 1 d PU B 1
F23 F 0.7569(8) 0.6549(9) 0.19789(17) 0.114(3) Uani 0.701(8) 1 d PU B 1
F24 F 0.9471(8) 0.5094(4) 0.19367(8) 0.1109(16) Uani 0.701(8) 1 d PU B 1
F22A F 1.0218(15) 0.680(2) 0.1999(3) 0.108(4) Uani 0.299(8) 1 d PU B 2
F23A F 0.778(2) 0.7247(14) 0.2054(4) 0.082(4) Uani 0.299(8) 1 d PU B 2
F24A F 0.8113(16) 0.4898(9) 0.1996(2) 0.097(4) Uani 0.299(8) 1 d PU B 2
N3 N 0.7610(3) -0.0169(3) 0.26884(5) 0.0519(6) Uani 1 1 d . . .
N4 N 0.9223(3) 0.1387(3) 0.24006(6) 0.0622(7) Uani 1 1 d . . .
C28 C 0.8803(3) -0.0063(3) 0.24896(7) 0.0551(7) Uani 1 1 d . . .
H28A H 0.9281 -0.0902 0.2422 0.066 Uiso 1 1 calc R . .
C29 C 0.8287(4) 0.2239(4) 0.25545(9) 0.0821(10) Uani 1 1 d . . .
H29A H 0.8343 0.3328 0.2539 0.099 Uiso 1 1 calc R . .
C30 C 0.7278(4) 0.1274(4) 0.27319(8) 0.0752(9) Uani 1 1 d . . .
H30A H 0.6481 0.1545 0.2863 0.090 Uiso 1 1 calc R . .
C31 C 0.6779(3) -0.1645(3) 0.28251(7) 0.0683(9) Uani 1 1 d . . .
H31A H 0.6729 -0.2478 0.2661 0.082 Uiso 1 1 calc R . .
H31B H 0.5671 -0.1540 0.2868 0.082 Uiso 1 1 calc R . .
C32 C 0.7532(4) -0.2136(3) 0.31312(7) 0.0717(9) Uani 1 1 d . . .
H32A H 0.8678 -0.2105 0.3098 0.086 Uiso 1 1 calc R . .
H32B H 0.7045 -0.3225 0.3176 0.086 Uiso 1 1 calc R . .
C33 C 0.7371(4) -0.1149(3) 0.34256(7) 0.0687(9) Uani 1 1 d . . .
H33A H 0.8067 -0.0123 0.3403 0.082 Uiso 1 1 calc R . .
H33B H 0.6259 -0.0977 0.3430 0.082 Uiso 1 1 calc R . .
C34 C 0.7790(4) -0.1838(3) 0.37425(7) 0.0672(8) Uani 1 1 d . . .
H34A H 0.7157 -0.2899 0.3755 0.081 Uiso 1 1 calc R . .
H34B H 0.8926 -0.1933 0.3743 0.081 Uiso 1 1 calc R . .
C35 C 0.7527(4) -0.0960(3) 0.40397(7) 0.0685(9) Uani 1 1 d . . .
H35A H 0.6417 -0.0776 0.4028 0.082 Uiso 1 1 calc R . .
H35B H 0.8238 0.0066 0.4037 0.082 Uiso 1 1 calc R . .
C36 C 0.7801(3) -0.1717(3) 0.43585(7) 0.0635(8) Uani 1 1 d . . .
H36A H 0.7086 -0.2741 0.4362 0.076 Uiso 1 1 calc R . .
H36B H 0.8909 -0.1906 0.4370 0.076 Uiso 1 1 calc R . .
C37 C 0.7542(3) -0.0825(3) 0.46551(7) 0.0657(8) Uani 1 1 d . . .
H37A H 0.6439 -0.0625 0.4642 0.079 Uiso 1 1 calc R . .
H37B H 0.8267 0.0194 0.4653 0.079 Uiso 1 1 calc R . .
C38 C 0.7795(3) -0.1578(3) 0.49729(7) 0.0628(8) Uani 1 1 d . . .
H38A H 0.7061 -0.2591 0.4977 0.075 Uiso 1 1 calc R . .
H38B H 0.8895 -0.1788 0.4985 0.075 Uiso 1 1 calc R . .
C39 C 0.7551(3) -0.0670(3) 0.52687(7) 0.0650(8) Uani 1 1 d . . .
H39A H 0.8281 0.0345 0.5263 0.078 Uiso 1 1 calc R . .
H39B H 0.6451 -0.0461 0.5255 0.078 Uiso 1 1 calc R . .
C40 C 0.7799(3) -0.1388(3) 0.55887(7) 0.0670(9) Uani 1 1 d . . .
H40A H 0.8894 -0.1610 0.5601 0.080 Uiso 1 1 calc R . .
H40B H 0.7059 -0.2397 0.5596 0.080 Uiso 1 1 calc R . .
C41 C 0.7574(4) -0.0470(4) 0.58835(8) 0.0790(9) Uani 1 1 d . . .
H41A H 0.8293 0.0550 0.5874 0.095 Uiso 1 1 calc R . .
H41B H 0.6469 -0.0274 0.5875 0.095 Uiso 1 1 calc R . .
C42 C 0.7867(4) -0.1182(4) 0.62025(8) 0.1010(12) Uani 1 1 d . . .
H42A H 0.7710 -0.0474 0.6377 0.151 Uiso 1 1 calc R . .
H42B H 0.8961 -0.1374 0.6217 0.151 Uiso 1 1 calc R . .
H42C H 0.7121 -0.2166 0.6222 0.151 Uiso 1 1 calc R . .
C43 C 1.0438(4) 0.1913(4) 0.21616(8) 0.0863(11) Uani 1 1 d . . .
H43A H 1.1361 0.1395 0.2204 0.104 Uiso 1 1 calc R . .
H43B H 1.0813 0.3045 0.2188 0.104 Uiso 1 1 calc R . .
C44 C 0.9824(4) 0.1573(3) 0.18255(7) 0.0711(9) Uani 1 1 d . C .
H44A H 0.8899 0.2091 0.1787 0.085 Uiso 1 1 calc R . .
H44B H 0.9433 0.0441 0.1804 0.085 Uiso 1 1 calc R . .
C45 C 1.0983(4) 0.2057(4) 0.15647(8) 0.0822(10) Uani 1 1 d DU . .
H45A H 1.1587 0.3105 0.1620 0.099 Uiso 0.787(8) 1 calc PR C 1
H45B H 1.1753 0.1339 0.1567 0.099 Uiso 0.787(8) 1 calc PR C 1
H45C H 1.1110 0.3200 0.1549 0.099 Uiso 0.213(8) 1 calc PR C 2
H45D H 1.2021 0.1834 0.1646 0.099 Uiso 0.213(8) 1 calc PR C 2
C46 C 1.0294(6) 0.2095(7) 0.12285(10) 0.0783(16) Uani 0.787(8) 1 d PDU C 1
H46A H 0.9494 0.1133 0.1195 0.094 Uiso 0.787(8) 1 calc PR C 1
H46B H 0.9710 0.2972 0.1218 0.094 Uiso 0.787(8) 1 calc PR C 1
C47 C 1.1337(4) 0.2239(4) 0.09538(8) 0.0816(10) Uani 1 1 d DU . .
H47A H 1.1874 0.1329 0.0955 0.098 Uiso 0.787(8) 1 calc PR C 1
H47B H 1.2174 0.3170 0.0992 0.098 Uiso 0.787(8) 1 calc PR C 1
H47C H 1.0979 0.3252 0.0949 0.098 Uiso 0.213(8) 1 calc PR C 2
H47D H 1.2512 0.2474 0.0980 0.098 Uiso 0.213(8) 1 calc PR C 2
C48 C 1.0627(6) 0.2358(8) 0.06245(11) 0.0813(16) Uani 0.787(8) 1 d PDU C 1
H48A H 0.9715 0.1486 0.0599 0.098 Uiso 0.787(8) 1 calc PR C 1
H48B H 1.0177 0.3323 0.0622 0.098 Uiso 0.787(8) 1 calc PR C 1
C49 C 1.1533(4) 0.2367(4) 0.03383(8) 0.0880(10) Uani 1 1 d DU . .
H49A H 1.1966 0.1394 0.0339 0.106 Uiso 0.787(8) 1 calc PR C 1
H49B H 1.2455 0.3229 0.0365 0.106 Uiso 0.787(8) 1 calc PR C 1
H49C H 1.1235 0.3406 0.0344 0.106 Uiso 0.213(8) 1 calc PR C 2
H49D H 1.2711 0.2545 0.0351 0.106 Uiso 0.213(8) 1 calc PR C 2
C50 C 1.0824(6) 0.2510(8) 0.00140(11) 0.0870(17) Uani 0.787(8) 1 d PDU C 1
H50A H 0.9877 0.1673 -0.0008 0.104 Uiso 0.787(8) 1 calc PR C 1
H50B H 1.0423 0.3501 0.0014 0.104 Uiso 0.787(8) 1 calc PR C 1
C51 C 1.1665(4) 0.2476(4) -0.02765(8) 0.0938(11) Uani 1 1 d DU . .
H51A H 1.2561 0.3368 -0.0261 0.113 Uiso 0.787(8) 1 calc PR C 1
H51B H 1.2146 0.1531 -0.0265 0.113 Uiso 0.787(8) 1 calc PR C 1
H51C H 1.2019 0.3588 -0.0221 0.113 Uiso 0.213(8) 1 calc PR C 2
H51D H 1.2655 0.2068 -0.0308 0.113 Uiso 0.213(8) 1 calc PR C 2
C52 C 1.0987(4) 0.2500(5) -0.05940(9) 0.1028(12) Uani 1 1 d DU C .
H52A H 1.0493 0.3437 -0.0604 0.123 Uiso 0.787(8) 1 calc PR C 1
H52B H 1.0100 0.1600 -0.0610 0.123 Uiso 0.787(8) 1 calc PR C 1
H52C H 1.0651 0.1385 -0.0649 0.123 Uiso 0.213(8) 1 calc PR C 2
H52D H 0.9986 0.2885 -0.0560 0.123 Uiso 0.213(8) 1 calc PR C 2
C53 C 1.1848(6) 0.2483(8) -0.08947(11) 0.0896(18) Uani 0.787(8) 1 d PDU C 1
H53A H 1.2782 0.3337 -0.0877 0.108 Uiso 0.787(8) 1 calc PR C 1
H53B H 1.2268 0.1503 -0.0898 0.108 Uiso 0.787(8) 1 calc PR C 1
C54 C 1.1088(5) 0.2617(5) -0.12042(9) 0.1162(13) Uani 1 1 d DU . .
H54A H 0.9964 0.2667 -0.1177 0.139 Uiso 0.787(8) 1 d PR C 1
H54B H 1.1165 0.1713 -0.1339 0.139 Uiso 0.787(8) 1 d PR C 1
H54C H 1.1612 0.3564 -0.1310 0.139 Uiso 0.787(8) 1 d PR C 1
H54D H 1.0604 0.1514 -0.1210 0.139 Uiso 0.213(8) 1 d PR C 2
H54E H 1.2075 0.2775 -0.1323 0.139 Uiso 0.213(8) 1 d PR C 2
H54F H 1.0346 0.3222 -0.1305 0.139 Uiso 0.213(8) 1 d PR C 2
C46A C 1.076(3) 0.149(2) 0.1256(3) 0.078(3) Uani 0.213(8) 1 d PDU C 2
H46C H 0.9590 0.1204 0.1221 0.093 Uiso 0.213(8) 1 calc PR C 2
H46D H 1.1159 0.0499 0.1262 0.093 Uiso 0.213(8) 1 calc PR C 2
C48A C 1.100(3) 0.160(2) 0.0651(3) 0.077(3) Uani 0.213(8) 1 d PDU C 2
H48C H 0.9824 0.1328 0.0629 0.092 Uiso 0.213(8) 1 calc PR C 2
H48D H 1.1392 0.0606 0.0655 0.092 Uiso 0.213(8) 1 calc PR C 2
C50A C 1.109(3) 0.178(2) 0.0034(3) 0.081(3) Uani 0.213(8) 1 d PDU C 2
H50C H 0.9914 0.1657 0.0017 0.097 Uiso 0.213(8) 1 calc PR C 2
H50D H 1.1327 0.0713 0.0033 0.097 Uiso 0.213(8) 1 calc PR C 2
C53A C 1.144(3) 0.311(3) -0.0871(3) 0.102(4) Uani 0.213(8) 1 d PDU C 2
H53C H 1.2620 0.3291 -0.0851 0.123 Uiso 0.213(8) 1 calc PR C 2
H53D H 1.1160 0.4160 -0.0864 0.123 Uiso 0.213(8) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.140
-1 0 0 0.140
0 1 0 0.130
0 -1 0 0.140
0 0 1 0.030
0 0 -1 0.030
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F12A B1 F13 128.3(7) . . ?
F12A B1 F11 113.9(5) . . ?
F13 B1 F11 110.7(6) . . ?
F12A B1 F13A 110.3(9) . . ?
F11 B1 F13A 115.5(8) . . ?
F12A B1 F14 70.5(5) . . ?
F13 B1 F14 114.9(6) . . ?
F11 B1 F14 111.7(3) . . ?
F13A B1 F14 126.2(8) . . ?
F12A B1 F14A 113.3(5) . . ?
F13 B1 F14A 78.9(6) . . ?
F11 B1 F14A 103.7(4) . . ?
F13A B1 F14A 99.0(7) . . ?
F13 B1 F12 109.8(6) . . ?
F11 B1 F12 104.2(4) . . ?
F13A B1 F12 87.5(8) . . ?
F14 B1 F12 104.9(4) . . ?
F14A B1 F12 145.1(5) . . ?
C1 N1 C3 108.0(2) . . ?
C1 N1 C4 125.2(2) . . ?
C3 N1 C4 126.8(2) . . ?
C1 N2 C2 108.0(2) . . ?
C1 N2 C16 125.1(2) . . ?
C2 N2 C16 126.8(2) . . ?
N2 C1 N1 109.2(2) . . ?
N2 C1 H1A 125.4 . . ?
N1 C1 H1A 125.4 . . ?
C3 C2 N2 107.4(2) . . ?
C3 C2 H2A 126.3 . . ?
N2 C2 H2A 126.3 . . ?
C2 C3 N1 107.4(2) . . ?
C2 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
N1 C4 C5 111.9(2) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 112.2(2) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 113.5(2) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 114.7(2) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 113.6(2) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 114.6(2) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.6(2) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 114.4(2) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 113.2(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 113.3(2) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 112.0(2) . . ?
N2 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 113.0(2) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 112.9(2) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 114.0(2) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 113.5(2) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 113.6(2) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.7(2) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.2(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 114.2(2) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 114.1(2) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 113.8(2) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F22A B2 F23 126.2(8) . . ?
F22A B2 F24A 122.1(8) . . ?
F23 B2 F24A 73.4(5) . . ?
F22A B2 F24 72.8(8) . . ?
F23 B2 F24 112.6(4) . . ?
F24A B2 F24 50.9(4) . . ?
F22A B2 F21 112.4(7) . . ?
F23 B2 F21 113.6(4) . . ?
F24A B2 F21 101.3(5) . . ?
F24 B2 F21 111.9(3) . . ?
F22A B2 F23A 115.3(10) . . ?
F24A B2 F23A 100.8(7) . . ?
F24 B2 F23A 138.5(6) . . ?
F21 B2 F23A 102.3(7) . . ?
F23 B2 F22 108.2(4) . . ?
F24A B2 F22 148.5(6) . . ?
F24 B2 F22 103.5(4) . . ?
F21 B2 F22 106.2(3) . . ?
F23A B2 F22 88.2(7) . . ?
C28 N3 C30 108.2(2) . . ?
C28 N3 C31 124.2(3) . . ?
C30 N3 C31 127.5(3) . . ?
C28 N4 C29 107.6(3) . . ?
C28 N4 C43 124.0(3) . . ?
C29 N4 C43 128.3(3) . . ?
N4 C28 N3 109.2(3) . . ?
N4 C28 H28A 125.4 . . ?
N3 C28 H28A 125.4 . . ?
C30 C29 N4 108.1(3) . . ?
C30 C29 H29A 126.0 . . ?
N4 C29 H29A 126.0 . . ?
C29 C30 N3 106.8(3) . . ?
C29 C30 H30A 126.6 . . ?
N3 C30 H30A 126.6 . . ?
N3 C31 C32 114.9(2) . . ?
N3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 114.5(3) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 114.4(2) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 116.0(2) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 C36 116.3(2) . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 115.9(2) . . ?
C37 C36 H36A 108.3 . . ?
C35 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 C38 116.2(2) . . ?
C36 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C37 115.9(2) . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 C38 117.1(2) . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C38 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 C41 116.9(3) . . ?
C39 C40 H40A 108.1 . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40B 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C42 C41 C40 116.5(3) . . ?
C42 C41 H41A 108.2 . . ?
C40 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C40 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 112.3(2) . . ?
N4 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
N4 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 C45 116.2(3) . . ?
C43 C44 H44A 108.2 . . ?
C45 C44 H44A 108.2 . . ?
C43 C44 H44B 108.2 . . ?
C45 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C46A C45 C44 123.2(8) . . ?
C46 C45 C44 116.5(3) . . ?
C46A C45 H45A 123.2 . . ?
C46 C45 H45A 108.2 . . ?
C44 C45 H45A 108.2 . . ?
C46A C45 H45B 79.6 . . ?
C46 C45 H45B 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C46A C45 H45C 106.5 . . ?
C46 C45 H45C 83.2 . . ?
C44 C45 H45C 106.5 . . ?
H45B C45 H45C 132.7 . . ?
C46A C45 H45D 106.5 . . ?
C46 C45 H45D 131.0 . . ?
C44 C45 H45D 106.5 . . ?
H45A C45 H45D 77.6 . . ?
H45C C45 H45D 106.5 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46A 107.3 . . ?
C45 C46 H46A 107.3 . . ?
C47 C46 H46B 107.3 . . ?
C45 C46 H46B 107.3 . . ?
H46A C46 H46B 106.9 . . ?
C48A C47 C46 127.6(8) . . ?
C48A C47 C46A 124.8(10) . . ?
C46 C47 C48 118.6(4) . . ?
C46A C47 C48 134.7(8) . . ?
C48A C47 H47A 75.9 . . ?
C46 C47 H47A 107.7 . . ?
C46A C47 H47A 79.4 . . ?
C48 C47 H47A 107.7 . . ?
C48A C47 H47B 121.4 . . ?
C46 C47 H47B 107.7 . . ?
C46A C47 H47B 112.8 . . ?
C48 C47 H47B 107.7 . . ?
H47A C47 H47B 107.1 . . ?
C48A C47 H47C 106.1 . . ?
C46 C47 H47C 78.8 . . ?
C46A C47 H47C 106.1 . . ?
C48 C47 H47C 74.2 . . ?
H47A C47 H47C 170.5 . . ?
H47B C47 H47C 63.8 . . ?
C48A C47 H47D 106.1 . . ?
C46 C47 H47D 122.8 . . ?
C46A C47 H47D 106.1 . . ?
C48 C47 H47D 117.4 . . ?
H47A C47 H47D 64.3 . . ?
H47C C47 H47D 106.3 . . ?
C49 C48 C47 122.4(4) . . ?
C49 C48 H48A 106.7 . . ?
C47 C48 H48A 106.7 . . ?
C49 C48 H48B 106.7 . . ?
C47 C48 H48B 106.7 . . ?
H48A C48 H48B 106.6 . . ?
C50A C49 C48 130.5(9) . . ?
C48 C49 C50 121.9(4) . . ?
C50A C49 C48A 125.5(10) . . ?
C50 C49 C48A 136.5(8) . . ?
C50A C49 H49A 77.7 . . ?
C48 C49 H49A 106.9 . . ?
C50 C49 H49A 106.9 . . ?
C48A C49 H49A 75.8 . . ?
C50A C49 H49B 119.1 . . ?
C48 C49 H49B 106.9 . . ?
C50 C49 H49B 106.9 . . ?
C48A C49 H49B 113.9 . . ?
H49A C49 H49B 106.7 . . ?
C50A C49 H49C 106.0 . . ?
C48 C49 H49C 75.5 . . ?
C50 C49 H49C 76.7 . . ?
C48A C49 H49C 106.0 . . ?
H49A C49 H49C 173.0 . . ?
H49B C49 H49C 66.3 . . ?
C50A C49 H49D 106.0 . . ?
C48 C49 H49D 121.3 . . ?
C50 C49 H49D 115.0 . . ?
C48A C49 H49D 106.0 . . ?
H49A C49 H49D 66.8 . . ?
H49C C49 H49D 106.3 . . ?
C51 C50 C49 123.7(4) . . ?
C51 C50 H50A 106.4 . . ?
C49 C50 H50A 106.4 . . ?
C51 C50 H50B 106.4 . . ?
C49 C50 H50B 106.4 . . ?
H50A C50 H50B 106.5 . . ?
C52 C51 C50 125.1(4) . . ?
C52 C51 C50A 134.4(8) . . ?
C52 C51 H51A 106.0 . . ?
C50 C51 H51A 106.0 . . ?
C50A C51 H51A 116.7 . . ?
C52 C51 H51B 106.0 . . ?
C50 C51 H51B 106.0 . . ?
C50A C51 H51B 77.4 . . ?
H51A C51 H51B 106.3 . . ?
C52 C51 H51C 103.6 . . ?
C50 C51 H51C 81.8 . . ?
C50A C51 H51C 103.6 . . ?
H51B C51 H51C 135.9 . . ?
C52 C51 H51D 103.6 . . ?
C50 C51 H51D 128.0 . . ?
C50A C51 H51D 103.6 . . ?
H51A C51 H51D 72.7 . . ?
H51C C51 H51D 105.3 . . ?
C53A C52 C51 136.3(10) . . ?
C51 C52 C53 125.5(4) . . ?
C53A C52 H52A 77.0 . . ?
C51 C52 H52A 105.9 . . ?
C53 C52 H52A 105.9 . . ?
C53A C52 H52B 115.1 . . ?
C51 C52 H52B 105.9 . . ?
C53 C52 H52B 105.9 . . ?
H52A C52 H52B 106.3 . . ?
C53A C52 H52C 103.1 . . ?
C51 C52 H52C 103.1 . . ?
C53 C52 H52C 82.0 . . ?
H52A C52 H52C 136.2 . . ?
C53A C52 H52D 103.1 . . ?
C51 C52 H52D 103.1 . . ?
C53 C52 H52D 128.3 . . ?
H52B C52 H52D 72.2 . . ?
H52C C52 H52D 105.1 . . ?
C54 C53 C52 121.5(5) . . ?
C54 C53 H53A 106.9 . . ?
C52 C53 H53A 106.9 . . ?
C54 C53 H53B 106.9 . . ?
C52 C53 H53B 106.9 . . ?
H53A C53 H53B 106.7 . . ?
C53 C54 H54A 109.5 . . ?
C53A C54 H54A 89.8 . . ?
C53 C54 H54B 109.4 . . ?
C53A C54 H54B 137.4 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C53A C54 H54C 98.3 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54 H54D 92.3 . . ?
C53A C54 H54D 109.3 . . ?
H54A C54 H54D 78.7 . . ?
H54C C54 H54D 151.4 . . ?
C53 C54 H54E 95.0 . . ?
C53A C54 H54E 109.4 . . ?
H54A C54 H54E 154.1 . . ?
H54B C54 H54E 68.2 . . ?
H54C C54 H54E 52.0 . . ?
H54D C54 H54E 109.5 . . ?
C53 C54 H54F 138.4 . . ?
C53A C54 H54F 109.8 . . ?
H54A C54 H54F 45.8 . . ?
H54B C54 H54F 110.7 . . ?
H54C C54 H54F 66.2 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C45 C46A C47 128.8(13) . . ?
C45 C46A H46C 105.1 . . ?
C47 C46A H46C 105.1 . . ?
C45 C46A H46D 105.1 . . ?
C47 C46A H46D 105.1 . . ?
H46C C46A H46D 105.9 . . ?
C47 C48A C49 125.6(12) . . ?
C47 C48A H48C 105.9 . . ?
C49 C48A H48C 105.9 . . ?
C47 C48A H48D 105.9 . . ?
C49 C48A H48D 105.9 . . ?
H48C C48A H48D 106.2 . . ?
C49 C50A C51 126.2(13) . . ?
C49 C50A H50C 105.8 . . ?
C51 C50A H50C 105.8 . . ?
C49 C50A H50D 105.8 . . ?
C51 C50A H50D 105.8 . . ?
H50C C50A H50D 106.2 . . ?
C52 C53A C54 133.0(16) . . ?
C52 C53A H53C 104.0 . . ?
C54 C53A H53C 104.0 . . ?
C52 C53A H53D 104.0 . . ?
C54 C53A H53D 104.0 . . ?
H53C C53A H53D 105.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F12A 1.282(9) . ?
B1 F13 1.315(12) . ?
B1 F11 1.374(4) . ?
B1 F13A 1.39(2) . ?
B1 F14 1.388(5) . ?
B1 F14A 1.412(7) . ?
B1 F12 1.419(7) . ?
N1 C1 1.328(3) . ?
N1 C3 1.373(3) . ?
N1 C4 1.476(3) . ?
N2 C1 1.323(3) . ?
N2 C2 1.374(3) . ?
N2 C16 1.472(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.340(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.518(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.514(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.518(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B2 F22A 1.180(12) . ?
B2 F23 1.323(7) . ?
B2 F24A 1.353(9) . ?
B2 F24 1.385(5) . ?
B2 F21 1.391(4) . ?
B2 F23A 1.426(17) . ?
B2 F22 1.453(7) . ?
N3 C28 1.325(3) . ?
N3 C30 1.358(3) . ?
N3 C31 1.483(3) . ?
N4 C28 1.314(3) . ?
N4 C29 1.362(4) . ?
N4 C43 1.475(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.335(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.498(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.516(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.503(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.493(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.507(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.497(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.499(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.499(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.492(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.496(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.493(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.477(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.502(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46A 1.362(14) . ?
C45 C46 1.492(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.462(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48A 1.369(14) . ?
C47 C46A 1.474(14) . ?
C47 C48 1.482(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 C49 1.438(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50A 1.374(14) . ?
C49 C50 1.466(5) . ?
C49 C48A 1.506(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C50 C51 1.426(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.417(4) . ?
C51 C50A 1.485(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 C53A 1.312(14) . ?
C52 C53 1.471(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 C54 1.429(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C53A 1.446(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 0.2(3) . . . . ?
C16 N2 C1 N1 178.3(2) . . . . ?
C3 N1 C1 N2 0.1(3) . . . . ?
C4 N1 C1 N2 177.1(2) . . . . ?
C1 N2 C2 C3 -0.5(3) . . . . ?
C16 N2 C2 C3 -178.6(2) . . . . ?
N2 C2 C3 N1 0.5(3) . . . . ?
C1 N1 C3 C2 -0.4(3) . . . . ?
C4 N1 C3 C2 -177.4(2) . . . . ?
C1 N1 C4 C5 -103.3(3) . . . . ?
C3 N1 C4 C5 73.2(3) . . . . ?
N1 C4 C5 C6 175.7(2) . . . . ?
C4 C5 C6 C7 178.3(2) . . . . ?
C5 C6 C7 C8 -177.2(2) . . . . ?
C6 C7 C8 C9 178.9(2) . . . . ?
C7 C8 C9 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 179.2(2) . . . . ?
C9 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C13 180.0(2) . . . . ?
C11 C12 C13 C14 -179.4(2) . . . . ?
C12 C13 C14 C15 179.5(2) . . . . ?
C1 N2 C16 C17 -116.6(3) . . . . ?
C2 N2 C16 C17 61.1(3) . . . . ?
N2 C16 C17 C18 -179.3(2) . . . . ?
C16 C17 C18 C19 176.3(2) . . . . ?
C17 C18 C19 C20 180.0(2) . . . . ?
C18 C19 C20 C21 175.2(2) . . . . ?
C19 C20 C21 C22 -178.0(2) . . . . ?
C20 C21 C22 C23 177.8(2) . . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
C22 C23 C24 C25 177.9(3) . . . . ?
C23 C24 C25 C26 -179.4(2) . . . . ?
C24 C25 C26 C27 177.9(3) . . . . ?
C29 N4 C28 N3 1.5(3) . . . . ?
C43 N4 C28 N3 -175.5(2) . . . . ?
C30 N3 C28 N4 -1.2(3) . . . . ?
C31 N3 C28 N4 177.0(2) . . . . ?
C28 N4 C29 C30 -1.3(3) . . . . ?
C43 N4 C29 C30 175.5(3) . . . . ?
N4 C29 C30 N3 0.6(4) . . . . ?
C28 N3 C30 C29 0.3(3) . . . . ?
C31 N3 C30 C29 -177.7(3) . . . . ?
C28 N3 C31 C32 86.7(3) . . . . ?
C30 N3 C31 C32 -95.6(3) . . . . ?
N3 C31 C32 C33 70.9(3) . . . . ?
C31 C32 C33 C34 166.9(2) . . . . ?
C32 C33 C34 C35 -175.5(2) . . . . ?
C33 C34 C35 C36 174.6(2) . . . . ?
C34 C35 C36 C37 179.7(2) . . . . ?
C35 C36 C37 C38 179.3(2) . . . . ?
C36 C37 C38 C39 179.3(2) . . . . ?
C37 C38 C39 C40 -179.8(2) . . . . ?
C38 C39 C40 C41 179.3(3) . . . . ?
C39 C40 C41 C42 -178.5(3) . . . . ?
C28 N4 C43 C44 78.0(4) . . . . ?
C29 N4 C43 C44 -98.3(4) . . . . ?
N4 C43 C44 C45 -179.6(3) . . . . ?
C43 C44 C45 C46A 162.4(12) . . . . ?
C43 C44 C45 C46 -164.9(4) . . . . ?
C46A C45 C46 C47 -56.2(15) . . . . ?
C44 C45 C46 C47 -167.4(4) . . . . ?
C45 C46 C47 C48A 146.3(12) . . . . ?
C45 C46 C47 C46A 51.0(15) . . . . ?
C45 C46 C47 C48 -176.8(4) . . . . ?
C48A C47 C48 C49 -58.4(14) . . . . ?
C46 C47 C48 C49 -174.5(4) . . . . ?
C46A C47 C48 C49 -144.6(12) . . . . ?
C47 C48 C49 C50A 146.0(13) . . . . ?
C47 C48 C49 C50 -179.0(4) . . . . ?
C47 C48 C49 C48A 52.5(13) . . . . ?
C50A C49 C50 C51 -60.9(17) . . . . ?
C48 C49 C50 C51 -178.0(4) . . . . ?
C48A C49 C50 C51 -142.0(12) . . . . ?
C49 C50 C51 C52 175.2(4) . . . . ?
C49 C50 C51 C50A 55.5(16) . . . . ?
C50 C51 C52 C53A 143.3(18) . . . . ?
C50A C51 C52 C53A 179(2) . . . . ?
C50 C51 C52 C53 179.2(5) . . . . ?
C50A C51 C52 C53 -145.1(13) . . . . ?
C53A C52 C53 C54 -52.6(19) . . . . ?
C51 C52 C53 C54 -175.6(4) . . . . ?
C52 C53 C54 C53A 46.6(17) . . . . ?
C46 C45 C46A C47 66.4(19) . . . . ?
C44 C45 C46A C47 151.7(15) . . . . ?
C48A C47 C46A C45 -177.3(15) . . . . ?
C46 C47 C46A C45 -71(2) . . . . ?
C48 C47 C46A C45 -137.2(14) . . . . ?
C46 C47 C48A C49 142.4(12) . . . . ?
C46A C47 C48A C49 177.9(13) . . . . ?
C48 C47 C48A C49 57.7(15) . . . . ?
C50A C49 C48A C47 -174.5(15) . . . . ?
C48 C49 C48A C47 -63.2(16) . . . . ?
C50 C49 C48A C47 -138.1(12) . . . . ?
C48 C49 C50A C51 143.9(13) . . . . ?
C50 C49 C50A C51 59.9(16) . . . . ?
C48A C49 C50A C51 -176.7(14) . . . . ?
C52 C51 C50A C49 -148.6(14) . . . . ?
C50 C51 C50A C49 -65.0(18) . . . . ?
C51 C52 C53A C54 147.3(18) . . . . ?
C53 C52 C53A C54 66(3) . . . . ?
C53 C54 C53A C52 -72(3) . . . . ?
