#------------------------------------------------------------------------------
#$Date: 2017-09-22 01:48:04 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126438.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_4126438
loop_
_publ_author_name
'Ke, Xian-Sheng'
'Kim, Taeyeon'
'Lynch, Vincent M.'
'Kim, Dongho'
'Sessler, Jonathan L.'
_publ_section_title
;
 Flattened Calixarene-Like Cyclic BODIPY Array: A New Photosynthetic
 Antenna Model.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08611
_journal_year                    2017
_chemical_formula_moiety         '2 C84 H84 N9 B3 F6, C60, 1/2 H2 O'
_chemical_formula_sum            'C228 H168 B6 F12 N18 O0.5'
_chemical_formula_weight         3460.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.616(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.5838(10)
_cell_length_b                   21.7474(10)
_cell_length_c                   23.3461(11)
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      3.14
_cell_volume                     9328.8(8)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33502
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.870
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         18393
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1166P)²+0.5305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9238
_reflns_number_total             18393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08611_si_004.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C228 H168 B6   F12 N18 O0.50'
_cod_database_code               4126438
_shelx_shelxl_version_number     2016/6
_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   0.904
_shelx_estimated_absorpt_t_max   0.975
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'
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
C1 C 0.1893(3) 0.6683(2) 0.5217(2) 0.0294(10) Uani 1 1 d . U . . .
C2 C 0.1537(3) 0.6231(2) 0.5498(2) 0.0346(11) Uani 1 1 d . U . . .
C3 C 0.1821(3) 0.6254(2) 0.6082(2) 0.0378(12) Uani 1 1 d . U . . .
C4 C 0.2371(3) 0.6717(2) 0.6141(2) 0.0339(11) Uani 1 1 d . U . . .
C5 C 0.2910(3) 0.6870(2) 0.6612(2) 0.0330(11) Uani 1 1 d . U . . .
C6 C 0.3476(3) 0.7268(2) 0.65539(19) 0.0301(10) Uani 1 1 d . U . . .
C7 C 0.4126(3) 0.7437(2) 0.6942(2) 0.0338(11) Uani 1 1 d . U . . .
C8 C 0.4552(3) 0.7784(2) 0.6626(2) 0.0326(11) Uani 1 1 d . U . . .
C9 C 0.4169(3) 0.7839(2) 0.6056(2) 0.0307(10) Uani 1 1 d . U . . .
C10 C 0.4425(3) 0.8160(2) 0.55657(18) 0.0274(10) Uani 1 1 d . U . . .
C11 C 0.4016(3) 0.8631(2) 0.5255(2) 0.0343(11) Uani 1 1 d . U . . .
H11 H 0.355586 0.875184 0.534717 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4313(3) 0.8911(2) 0.4811(2) 0.0375(12) Uani 1 1 d . U . . .
H12 H 0.405547 0.923431 0.459540 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4982(3) 0.8724(2) 0.4679(2) 0.0345(11) Uani 1 1 d . U . . .
H13 H 0.518569 0.890666 0.436996 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5345(3) 0.8260(2) 0.50125(19) 0.0282(10) Uani 1 1 d . U . . .
C15 C 0.6087(3) 0.8054(2) 0.49407(19) 0.0303(10) Uani 1 1 d . U . . .
C16 C 0.6713(3) 0.8071(3) 0.5363(2) 0.0395(12) Uani 1 1 d . U . . .
C17 C 0.7276(3) 0.7823(3) 0.5136(2) 0.0433(13) Uani 1 1 d . U . . .
C18 C 0.7011(3) 0.7648(2) 0.4549(2) 0.0327(11) Uani 1 1 d . U . . .
C19 C 0.7326(3) 0.7334(2) 0.4129(2) 0.0333(11) Uani 1 1 d . U . . .
C20 C 0.6930(3) 0.7150(2) 0.3600(2) 0.0309(10) Uani 1 1 d . U . . .
C21 C 0.7098(3) 0.6773(2) 0.3142(2) 0.0355(11) Uani 1 1 d . U . . .
C22 C 0.6478(3) 0.6713(2) 0.2747(2) 0.0387(12) Uani 1 1 d . U . . .
C23 C 0.5921(3) 0.7039(2) 0.29602(19) 0.0289(10) Uani 1 1 d . U . . .
C24 C 0.5153(3) 0.7088(2) 0.26804(18) 0.0284(10) Uani 1 1 d . U . . .
C25 C 0.4819(3) 0.7651(2) 0.25424(19) 0.0342(11) Uani 1 1 d . U . . .
H25 H 0.507453 0.802488 0.263592 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4101(3) 0.7655(2) 0.2263(2) 0.0335(11) Uani 1 1 d . U . . .
H26 H 0.386338 0.803167 0.214842 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3740(3) 0.7097(2) 0.2157(2) 0.0347(11) Uani 1 1 d . U . . .
H27 H 0.324708 0.708780 0.197607 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4108(3) 0.6558(2) 0.23163(19) 0.0320(11) Uani 1 1 d . U . . .
C29 C 0.3760(3) 0.5945(2) 0.2207(2) 0.0332(11) Uani 1 1 d . U . . .
C30 C 0.4027(4) 0.5459(3) 0.1899(2) 0.0449(14) Uani 1 1 d . U . . .
C31 C 0.3523(4) 0.4979(2) 0.1894(2) 0.0439(13) Uani 1 1 d . U . . .
C32 C 0.2965(3) 0.5187(2) 0.2191(2) 0.0369(12) Uani 1 1 d . U . . .
C33 C 0.2367(3) 0.4884(2) 0.2352(2) 0.0371(12) Uani 1 1 d . U . . .
C34 C 0.1891(3) 0.5156(2) 0.2702(2) 0.0362(12) Uani 1 1 d D U . . .
C35 C 0.1280(3) 0.4947(2) 0.2923(3) 0.0455(14) Uani 1 1 d . U . . .
C36 C 0.1092(3) 0.5394(2) 0.3302(3) 0.0402(12) Uani 1 1 d D U . . .
C37 C 0.1590(3) 0.5879(2) 0.3295(2) 0.0330(11) Uani 1 1 d . U . . .
C38 C 0.1617(3) 0.6444(2) 0.3655(2) 0.0312(10) Uani 1 1 d . U . . .
C39 C 0.1525(3) 0.7033(2) 0.3421(2) 0.0357(12) Uani 1 1 d . U . . .
H39 H 0.146028 0.709171 0.301282 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1529(3) 0.7529(2) 0.3789(2) 0.0358(11) Uani 1 1 d . U . . .
H40 H 0.144757 0.793197 0.363617 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1652(3) 0.7436(2) 0.4382(2) 0.0344(11) Uani 1 1 d . U . . .
H41 H 0.166615 0.777187 0.464256 0.041 Uiso 1 1 calc R U . . .
C42 C 0.1757(3) 0.6832(2) 0.4587(2) 0.0307(10) Uani 1 1 d . U . . .
C43 C 0.0941(3) 0.5804(2) 0.5233(2) 0.0385(12) Uani 1 1 d . U . . .
H43A H 0.070155 0.598343 0.486306 0.046 Uiso 1 1 calc R U . . .
H43B H 0.057052 0.577382 0.549575 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1208(3) 0.5162(2) 0.5118(3) 0.0437(13) Uani 1 1 d . U . . .
H44A H 0.154088 0.518389 0.483060 0.066 Uiso 1 1 calc R U . . .
H44B H 0.079165 0.490083 0.497071 0.066 Uiso 1 1 calc R U . . .
H44C H 0.146372 0.498777 0.547929 0.066 Uiso 1 1 calc R U . . .
C45 C 0.1519(4) 0.5889(3) 0.6541(3) 0.0530(16) Uani 1 1 d . U . . .
H45A H 0.191485 0.580111 0.686413 0.064 Uiso 1 1 calc R U . . .
H45B H 0.133226 0.549049 0.637499 0.064 Uiso 1 1 calc R U . . .
C46 C 0.0906(4) 0.6229(4) 0.6777(3) 0.076(2) Uani 1 1 d . U . . .
H46A H 0.108642 0.662554 0.693706 0.114 Uiso 1 1 calc R U . . .
H46B H 0.073735 0.598167 0.708163 0.114 Uiso 1 1 calc R U . . .
H46C H 0.050146 0.629646 0.646238 0.114 Uiso 1 1 calc R U . . .
C47 C 0.2899(3) 0.6529(2) 0.7175(2) 0.0386(12) Uani 1 1 d . U . . .
C48 C 0.2468(3) 0.6736(3) 0.7572(2) 0.0450(14) Uani 1 1 d . U . . .
H48 H 0.221113 0.711315 0.750899 0.054 Uiso 1 1 calc R U . . .
C49 C 0.2412(4) 0.6386(3) 0.8065(3) 0.0591(18) Uani 1 1 d . U . . .
H49 H 0.210554 0.651736 0.833264 0.071 Uiso 1 1 calc R U . . .
C50 C 0.2800(5) 0.5855(3) 0.8161(3) 0.074(2) Uani 1 1 d . U . . .
H50 H 0.276455 0.562102 0.849944 0.089 Uiso 1 1 calc R U . . .
C51 C 0.3247(5) 0.5648(3) 0.7775(3) 0.077(2) Uani 1 1 d . U . . .
H51 H 0.352039 0.527966 0.784888 0.092 Uiso 1 1 calc R U . . .
C52 C 0.3286(4) 0.5989(3) 0.7284(2) 0.0496(15) Uani 1 1 d . U . . .
H52 H 0.358478 0.584955 0.701388 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4325(3) 0.7286(3) 0.7573(2) 0.0404(13) Uani 1 1 d . U . . .
H53A H 0.388252 0.715324 0.772798 0.048 Uiso 1 1 calc R U . . .
H53B H 0.451189 0.766132 0.778482 0.048 Uiso 1 1 calc R U . . .
C54 C 0.4905(4) 0.6775(3) 0.7684(2) 0.0544(16) Uani 1 1 d . U . . .
H54A H 0.470645 0.639167 0.750468 0.082 Uiso 1 1 calc R U . . .
H54B H 0.503970 0.671413 0.810198 0.082 Uiso 1 1 calc R U . . .
H54C H 0.533596 0.689549 0.751523 0.082 Uiso 1 1 calc R U . . .
C55 C 0.5286(3) 0.8052(3) 0.6850(2) 0.0463(14) Uani 1 1 d . U . . .
H55A H 0.565021 0.787036 0.663125 0.056 Uiso 1 1 calc R U . . .
H55B H 0.542057 0.793279 0.726149 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5323(4) 0.8755(3) 0.6805(3) 0.0580(17) Uani 1 1 d . U . . .
H56A H 0.516771 0.888074 0.640196 0.087 Uiso 1 1 calc R U . . .
H56B H 0.582391 0.889278 0.693081 0.087 Uiso 1 1 calc R U . . .
H56C H 0.500096 0.894184 0.705246 0.087 Uiso 1 1 calc R U . . .
C57 C 0.6737(3) 0.8354(3) 0.5954(2) 0.0494(15) Uani 1 1 d . U . . .
H57A H 0.626597 0.828006 0.609147 0.059 Uiso 1 1 calc R U . . .
H57B H 0.712110 0.814740 0.622691 0.059 Uiso 1 1 calc R U . . .
C58 C 0.6886(5) 0.9033(4) 0.5962(3) 0.086(3) Uani 1 1 d . U . . .
H58A H 0.733591 0.911210 0.580302 0.128 Uiso 1 1 calc R U . . .
H58B H 0.693727 0.918435 0.636122 0.128 Uiso 1 1 calc R U . . .
H58C H 0.648004 0.924585 0.572609 0.128 Uiso 1 1 calc R U . . .
C59 C 0.8032(3) 0.7709(3) 0.5479(3) 0.0603(18) Uani 1 1 d . U . . .
H59A H 0.816644 0.805175 0.575290 0.072 Uiso 1 1 calc R U . . .
H59B H 0.839642 0.768953 0.520981 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8032(4) 0.7075(4) 0.5828(3) 0.084(3) Uani 1 1 d . U . . .
H60A H 0.767763 0.709940 0.609815 0.126 Uiso 1 1 calc R U . . .
H60B H 0.851819 0.700108 0.604396 0.126 Uiso 1 1 calc R U . . .
H60C H 0.790035 0.673725 0.555431 0.126 Uiso 1 1 calc R U . . .
C61 C 0.8119(3) 0.7198(2) 0.4244(2) 0.0341(11) Uani 1 1 d . U . . .
C62 C 0.8384(3) 0.6663(3) 0.4518(3) 0.0477(14) Uani 1 1 d . U . . .
H62 H 0.805646 0.636183 0.462210 0.057 Uiso 1 1 calc R U . . .
C63 C 0.9141(4) 0.6564(3) 0.4643(3) 0.0601(18) Uani 1 1 d . U . . .
H63 H 0.932531 0.619672 0.483075 0.072 Uiso 1 1 calc R U . . .
C64 C 0.9611(4) 0.7001(3) 0.4491(3) 0.0629(18) Uani 1 1 d . U . . .
H64 H 1.012120 0.693501 0.458036 0.075 Uiso 1 1 calc R U . . .
C65 C 0.9355(3) 0.7536(3) 0.4208(3) 0.0551(16) Uani 1 1 d . U . . .
H65 H 0.968320 0.783400 0.409971 0.066 Uiso 1 1 calc R U . . .
C66 C 0.8603(3) 0.7630(3) 0.4087(2) 0.0416(13) Uani 1 1 d . U . . .
H66 H 0.842049 0.799455 0.389360 0.050 Uiso 1 1 calc R U . . .
C67 C 0.7806(3) 0.6455(3) 0.3079(3) 0.0461(14) Uani 1 1 d . U . . .
H67A H 0.821540 0.666972 0.331719 0.055 Uiso 1 1 calc R U . . .
H67B H 0.788578 0.647237 0.266913 0.055 Uiso 1 1 calc R U . . .
C68 C 0.7783(4) 0.5773(3) 0.3276(4) 0.0639(19) Uani 1 1 d . U . . .
H68A H 0.782064 0.575572 0.369850 0.096 Uiso 1 1 calc R U . . .
H68B H 0.819005 0.554781 0.315277 0.096 Uiso 1 1 calc R U . . .
H68C H 0.732258 0.558577 0.309950 0.096 Uiso 1 1 calc R U . . .
C69 C 0.6403(4) 0.6402(3) 0.2163(3) 0.0528(16) Uani 1 1 d . U . . .
H69A H 0.591250 0.621729 0.207518 0.063 Uiso 1 1 calc R U . . .
H69B H 0.676464 0.606559 0.217927 0.063 Uiso 1 1 calc R U . . .
C70 C 0.6516(6) 0.6845(4) 0.1678(3) 0.100(3) Uani 1 1 d . U . . .
H70A H 0.617839 0.719177 0.167364 0.149 Uiso 1 1 calc R U . . .
H70B H 0.642512 0.663016 0.130495 0.149 Uiso 1 1 calc R U . . .
H70C H 0.701785 0.699852 0.174242 0.149 Uiso 1 1 calc R U . . .
C71 C 0.4623(6) 0.5494(6) 0.1555(5) 0.038(3) Uiso 0.54 1 d D . P A 1
H71A H 0.476545 0.592638 0.150285 0.045 Uiso 0.54 1 calc R U P A 1
H71B H 0.447889 0.530514 0.116875 0.045 Uiso 0.54 1 calc R U P A 1
C72 C 0.5299(8) 0.5106(7) 0.1931(6) 0.076(4) Uiso 0.54 1 d D . P A 1
H72A H 0.542290 0.529216 0.231599 0.114 Uiso 0.54 1 calc R U P A 1
H72B H 0.572434 0.511923 0.172932 0.114 Uiso 0.54 1 calc R U P A 1
H72C H 0.515021 0.467829 0.197229 0.114 Uiso 0.54 1 calc R U P A 1
C71A C 0.4800(8) 0.5433(7) 0.1713(6) 0.044(3) Uiso 0.46 1 d D . P A 2
H71C H 0.492337 0.500862 0.161006 0.052 Uiso 0.46 1 calc R U P A 2
H71D H 0.517528 0.558356 0.202758 0.052 Uiso 0.46 1 calc R U P A 2
C72A C 0.4738(12) 0.5890(9) 0.1142(8) 0.096(6) Uiso 0.46 1 d D . P A 2
H72D H 0.430016 0.578640 0.087056 0.144 Uiso 0.46 1 calc R U P A 2
H72E H 0.516858 0.583666 0.095055 0.144 Uiso 0.46 1 calc R U P A 2
H72F H 0.470895 0.631885 0.126624 0.144 Uiso 0.46 1 calc R U P A 2
C73 C 0.3580(4) 0.4382(3) 0.1564(3) 0.0634(19) Uani 1 1 d . U . . .
H73A H 0.334781 0.404657 0.175724 0.076 Uiso 1 1 calc R U . . .
H73B H 0.409990 0.427566 0.157399 0.076 Uiso 1 1 calc R U . . .
C74 C 0.3215(7) 0.4433(4) 0.0934(3) 0.115(4) Uani 1 1 d . U . . .
H74A H 0.269004 0.449232 0.092167 0.172 Uiso 1 1 calc R U . . .
H74B H 0.330118 0.405428 0.072614 0.172 Uiso 1 1 calc R U . . .
H74C H 0.341897 0.478332 0.074921 0.172 Uiso 1 1 calc R U . . .
C75 C 0.2230(3) 0.4223(2) 0.2173(2) 0.0373(12) Uani 1 1 d . U . . .
C76 C 0.2584(3) 0.3767(2) 0.2539(2) 0.0373(12) Uani 1 1 d . U . . .
H76 H 0.287549 0.387770 0.289322 0.045 Uiso 1 1 calc R U . . .
C77 C 0.2505(3) 0.3157(2) 0.2379(2) 0.0408(13) Uani 1 1 d . U . . .
H77 H 0.274644 0.284579 0.262024 0.049 Uiso 1 1 calc R U . . .
C78 C 0.2069(3) 0.3001(3) 0.1861(2) 0.0413(12) Uani 1 1 d . U . . .
H78 H 0.200958 0.258024 0.175453 0.050 Uiso 1 1 calc R U . . .
C79 C 0.1726(4) 0.3442(3) 0.1506(3) 0.0545(17) Uani 1 1 d . U . . .
H79 H 0.142440 0.332969 0.115653 0.065 Uiso 1 1 calc R U . . .
C80 C 0.1819(4) 0.4058(3) 0.1658(3) 0.0565(18) Uani 1 1 d . U . . .
H80 H 0.159762 0.436651 0.140236 0.068 Uiso 1 1 calc R U . . .
C83 C 0.0447(3) 0.5390(3) 0.3633(3) 0.0481(14) Uani 1 1 d . U . . .
H83A H 0.026390 0.496368 0.364804 0.058 Uiso 1 1 calc R U . . .
H83B H 0.061135 0.552687 0.403542 0.058 Uiso 1 1 calc R U . . .
C84 C -0.0161(4) 0.5798(4) 0.3363(3) 0.083(3) Uani 1 1 d . U . . .
H84A H 0.001456 0.622159 0.335219 0.124 Uiso 1 1 calc R U . . .
H84B H -0.056121 0.578017 0.359250 0.124 Uiso 1 1 calc R U . . .
H84C H -0.033540 0.565731 0.296735 0.124 Uiso 1 1 calc R U . . .
C85 C 0.5432(3) 0.6545(2) 0.4729(3) 0.0454(14) Uani 1 1 d . U . . .
C86 C 0.5972(4) 0.6401(3) 0.5168(3) 0.065(2) Uani 1 1 d . U . . .
C87 C 0.6533(3) 0.5987(3) 0.5051(4) 0.066(2) Uani 1 1 d . U . . .
C88 C 0.6522(4) 0.5700(4) 0.4529(3) 0.068(2) Uani 1 1 d . U . . .
C89 C 0.5920(5) 0.5852(4) 0.4040(3) 0.068(2) Uani 1 1 d . U . . .
C90 C 0.5407(4) 0.6238(3) 0.4127(3) 0.0552(16) Uani 1 1 d . U . . .
C91 C 0.4639(3) 0.6122(2) 0.3900(2) 0.0348(11) Uani 1 1 d . U . . .
C92 C 0.4212(3) 0.6341(2) 0.4319(2) 0.0393(12) Uani 1 1 d . U . . .
C93 C 0.4683(3) 0.6598(2) 0.4815(2) 0.0340(11) Uani 1 1 d . U . . .
C94 C 0.4487(4) 0.6498(3) 0.5357(3) 0.0539(16) Uani 1 1 d . U . . .
C95 C 0.5104(5) 0.6354(3) 0.5844(3) 0.066(2) Uani 1 1 d . U . . .
C96 C 0.5788(5) 0.6323(3) 0.5721(3) 0.067(2) Uani 1 1 d . U . . .
C97 C 0.6276(5) 0.5803(3) 0.5997(3) 0.072(2) Uani 1 1 d . U . . .
C98 C 0.6713(3) 0.5603(3) 0.5605(3) 0.0578(18) Uani 1 1 d . U . . .
C99 C 0.6887(3) 0.4982(3) 0.5538(3) 0.0452(14) Uani 1 1 d . U . . .
C100 C 0.6872(3) 0.4728(3) 0.4965(3) 0.0608(18) Uani 1 1 d . U . . .
C101 C 0.6685(4) 0.5086(4) 0.4479(4) 0.079(2) Uani 1 1 d . U . . .
C102 C 0.6225(4) 0.4812(4) 0.3995(3) 0.070(2) Uani 1 1 d . U . . .
C103 C 0.5736(4) 0.5321(3) 0.3718(3) 0.0548(16) Uani 1 1 d . U . . .
C104 C 0.5016(3) 0.5162(3) 0.3497(2) 0.0428(13) Uani 1 1 d . U . . .
C105 C 0.4434(3) 0.5578(3) 0.3589(2) 0.0420(13) Uani 1 1 d . U . . .
C106 C 0.3599(3) 0.6015(2) 0.4415(2) 0.0377(12) Uani 1 1 d . U . . .
C107 C 0.3447(4) 0.5938(4) 0.5003(3) 0.0625(19) Uani 1 1 d . U . . .
C108 C 0.3879(4) 0.6148(3) 0.5458(3) 0.069(2) Uani 1 1 d . U . . .
C109 C 0.6048(4) 0.5396(3) 0.6335(2) 0.0595(19) Uani 1 1 d . U . . .
C110 C 0.6195(3) 0.4748(3) 0.6306(2) 0.0417(14) Uani 1 1 d . U . . .
C111 C 0.6613(3) 0.4530(3) 0.5905(2) 0.0421(13) Uani 1 1 d . U . . .
C112 C 0.5904(5) 0.4220(3) 0.3996(3) 0.064(2) Uani 1 1 d . U . . .
C113 C 0.5201(6) 0.4097(3) 0.3779(3) 0.073(2) Uani 1 1 d . U . . .
C114 C 0.4767(4) 0.4543(3) 0.3530(2) 0.0572(18) Uani 1 1 d . U . . .
N1 N 0.2392(2) 0.69794(19) 0.56013(17) 0.0313(9) Uani 1 1 d . U . . .
N2 N 0.3526(2) 0.75379(18) 0.60156(16) 0.0281(8) Uani 1 1 d . U . . .
N3 N 0.5085(2) 0.79948(18) 0.54608(15) 0.0263(8) Uani 1 1 d . U . . .
N4 N 0.6263(2) 0.78062(18) 0.44439(15) 0.0287(9) Uani 1 1 d . U . . .
N5 N 0.6178(2) 0.73152(18) 0.34739(16) 0.0284(8) Uani 1 1 d . U . . .
N6 N 0.4822(2) 0.65461(18) 0.25629(16) 0.0300(9) Uani 1 1 d . U . . .
N7 N 0.3124(2) 0.57916(17) 0.23755(16) 0.0295(9) Uani 1 1 d . U . . .
N8 N 0.2066(2) 0.57503(18) 0.29261(17) 0.0296(9) Uani 1 1 d . U . . .
N9 N 0.1719(2) 0.63442(19) 0.42310(17) 0.0322(9) Uani 1 1 d . U . . .
F1 F 0.25013(15) 0.80748(12) 0.54835(12) 0.0343(6) Uani 1 1 d . U . . .
F2 F 0.31699(15) 0.74502(12) 0.49796(11) 0.0302(6) Uani 1 1 d . U . . .
F3 F 0.58020(16) 0.83578(12) 0.35803(11) 0.0328(6) Uani 1 1 d . U . . .
F4 F 0.50965(14) 0.75987(12) 0.38687(10) 0.0295(6) Uani 1 1 d . U . . .
F5 F 0.30368(15) 0.64963(12) 0.31620(11) 0.0299(6) Uani 1 1 d . U . . .
F6 F 0.22391(16) 0.66163(12) 0.23292(11) 0.0347(7) Uani 1 1 d . U . . .
B1 B 0.2891(3) 0.7525(3) 0.5491(2) 0.0279(11) Uani 1 1 d . U . . .
B2 B 0.5803(3) 0.7775(3) 0.3829(2) 0.0279(11) Uani 1 1 d . U . . .
B3 B 0.2628(3) 0.6189(3) 0.2705(2) 0.0326(12) Uani 1 1 d . U . . .
C81 C 0.0834(3) 0.4380(3) 0.2710(3) 0.0355(15) Uiso 0.75 1 d D . P B 1
H81A H 0.059001 0.422076 0.302859 0.043 Uiso 0.75 1 calc R U P B 1
H81B H 0.116696 0.405581 0.260804 0.043 Uiso 0.75 1 calc R U P B 1
C82 C 0.0248(4) 0.4510(4) 0.2174(3) 0.0449(18) Uiso 0.75 1 d D . P B 1
H82A H -0.011015 0.480251 0.228127 0.067 Uiso 0.75 1 calc R U P B 1
H82B H 0.000342 0.412531 0.204191 0.067 Uiso 0.75 1 calc R U P B 1
H82C H 0.048251 0.468459 0.186179 0.067 Uiso 0.75 1 calc R U P B 1
C81A C 0.1093(8) 0.4249(4) 0.3018(6) 0.035 Uiso 0.25 1 d D U P B 2
H81C H 0.055931 0.420236 0.291814 0.042 Uiso 0.25 1 calc R U P B 2
H81D H 0.131597 0.400455 0.273283 0.042 Uiso 0.25 1 calc R U P B 2
C82A C 0.1325(11) 0.3948(9) 0.3626(7) 0.035 Uiso 0.25 1 d D U P B 2
H82D H 0.184230 0.384143 0.367363 0.052 Uiso 0.25 1 calc R U P B 2
H82E H 0.103638 0.357564 0.365675 0.052 Uiso 0.25 1 calc R U P B 2
H82F H 0.123969 0.423962 0.392944 0.052 Uiso 0.25 1 calc R U P B 2
O1A O -0.0310(8) 0.4741(6) 0.1783(6) 0.035 Uiso 0.25 1 d . U P 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 0.0181 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'
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'
B B 0.0090 0.0039 '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_1
_geom_angle_site_symmetry_3
N1 C1 C2 110.3(4) . .
N1 C1 C42 123.3(4) . .
C2 C1 C42 126.3(4) . .
C3 C2 C1 107.4(4) . .
C3 C2 C43 125.1(5) . .
C1 C2 C43 127.5(5) . .
C2 C3 C4 106.4(4) . .
C2 C3 C45 123.4(5) . .
C4 C3 C45 129.9(5) . .
N1 C4 C5 119.8(5) . .
N1 C4 C3 108.7(4) . .
C5 C4 C3 131.0(5) . .
C6 C5 C4 122.2(4) . .
C6 C5 C47 120.0(5) . .
C4 C5 C47 117.5(5) . .
C5 C6 N2 120.2(4) . .
C5 C6 C7 132.4(4) . .
N2 C6 C7 107.1(4) . .
C8 C7 C6 107.2(4) . .
C8 C7 C53 124.5(5) . .
C6 C7 C53 128.3(5) . .
C7 C8 C9 107.4(4) . .
C7 C8 C55 126.0(4) . .
C9 C8 C55 126.6(5) . .
N2 C9 C8 109.7(4) . .
N2 C9 C10 124.0(4) . .
C8 C9 C10 126.3(4) . .
N3 C10 C11 122.7(4) . .
N3 C10 C9 115.2(4) . .
C11 C10 C9 122.0(4) . .
C12 C11 C10 117.4(5) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
C11 C12 C13 120.4(5) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 117.8(5) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
N3 C14 C13 123.2(5) . .
N3 C14 C15 114.1(4) . .
C13 C14 C15 122.5(4) . .
N4 C15 C16 109.1(4) . .
N4 C15 C14 124.1(4) . .
C16 C15 C14 126.7(4) . .
C17 C16 C15 108.8(4) . .
C17 C16 C57 127.0(5) . .
C15 C16 C57 124.1(5) . .
C16 C17 C18 107.7(5) . .
C16 C17 C59 124.4(5) . .
C18 C17 C59 127.7(5) . .
C19 C18 N4 120.2(4) . .
C19 C18 C17 132.9(5) . .
N4 C18 C17 106.7(4) . .
C18 C19 C20 122.7(5) . .
C18 C19 C61 118.7(5) . .
C20 C19 C61 118.6(4) . .
C19 C20 C21 133.2(5) . .
C19 C20 N5 118.6(4) . .
C21 C20 N5 107.9(4) . .
C22 C21 C20 107.8(4) . .
C22 C21 C67 123.1(5) . .
C20 C21 C67 129.1(5) . .
C21 C22 C23 107.6(4) . .
C21 C22 C69 127.3(5) . .
C23 C22 C69 124.9(5) . .
N5 C23 C22 110.7(4) . .
N5 C23 C24 122.9(4) . .
C22 C23 C24 126.4(4) . .
N6 C24 C25 123.6(5) . .
N6 C24 C23 114.1(4) . .
C25 C24 C23 122.3(5) . .
C24 C25 C26 118.5(5) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
C27 C26 C25 118.7(5) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C28 C27 C26 119.2(5) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
N6 C28 C27 122.7(5) . .
N6 C28 C29 115.2(4) . .
C27 C28 C29 122.1(5) . .
N7 C29 C30 110.8(5) . .
N7 C29 C28 123.5(4) . .
C30 C29 C28 125.7(5) . .
C31 C30 C29 106.1(5) . .
C31 C30 C71 126.4(7) . .
C29 C30 C71 126.4(7) . .
C31 C30 C71A 127.8(7) . .
C29 C30 C71A 125.2(7) . .
C30 C31 C32 107.4(5) . .
C30 C31 C73 122.8(6) . .
C32 C31 C73 129.6(6) . .
C33 C32 N7 120.1(5) . .
C33 C32 C31 131.2(5) . .
N7 C32 C31 108.4(5) . .
C32 C33 C34 123.3(5) . .
C32 C33 C75 119.1(5) . .
C34 C33 C75 117.5(5) . .
C35 C34 N8 108.4(5) . .
C35 C34 C33 133.6(5) . .
N8 C34 C33 117.8(4) . .
C34 C35 C36 107.6(5) . .
C34 C35 C81 125.2(5) . .
C36 C35 C81 126.5(5) . .
C34 C35 C81A 125.0(6) . .
C36 C35 C81A 120.0(6) . .
C35 C36 C37 106.8(5) . .
C35 C36 C83 127.5(5) . .
C37 C36 C83 125.6(5) . .
N8 C37 C36 110.3(5) . .
N8 C37 C38 124.2(4) . .
C36 C37 C38 125.5(5) . .
N9 C38 C39 122.0(5) . .
N9 C38 C37 114.8(4) . .
C39 C38 C37 123.1(4) . .
C40 C39 C38 119.0(5) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C39 C40 C41 119.6(5) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C40 C41 C42 118.2(5) . .
C40 C41 H41 120.9 . .
C42 C41 H41 120.9 . .
N9 C42 C41 122.5(4) . .
N9 C42 C1 115.2(4) . .
C41 C42 C1 122.3(4) . .
C2 C43 C44 113.5(4) . .
C2 C43 H43A 108.9 . .
C44 C43 H43A 108.9 . .
C2 C43 H43B 108.9 . .
C44 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C3 C45 C46 112.2(6) . .
C3 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
C3 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C52 C47 C48 119.3(5) . .
C52 C47 C5 120.2(5) . .
C48 C47 C5 120.4(5) . .
C47 C48 C49 119.7(6) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 119.6(6) . .
C50 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
C49 C50 C51 121.5(6) . .
C49 C50 H50 119.3 . .
C51 C50 H50 119.3 . .
C52 C51 C50 118.5(7) . .
C52 C51 H51 120.8 . .
C50 C51 H51 120.8 . .
C51 C52 C47 121.4(6) . .
C51 C52 H52 119.3 . .
C47 C52 H52 119.3 . .
C7 C53 C54 112.7(4) . .
C7 C53 H53A 109.1 . .
C54 C53 H53A 109.1 . .
C7 C53 H53B 109.1 . .
C54 C53 H53B 109.1 . .
H53A C53 H53B 107.8 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C8 C55 C56 114.2(5) . .
C8 C55 H55A 108.7 . .
C56 C55 H55A 108.7 . .
C8 C55 H55B 108.7 . .
C56 C55 H55B 108.7 . .
H55A C55 H55B 107.6 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C16 113.1(5) . .
C58 C57 H57A 109.0 . .
C16 C57 H57A 109.0 . .
C58 C57 H57B 109.0 . .
C16 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C17 C59 C60 109.6(6) . .
C17 C59 H59A 109.8 . .
C60 C59 H59A 109.8 . .
C17 C59 H59B 109.8 . .
C60 C59 H59B 109.8 . .
H59A C59 H59B 108.2 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C66 119.5(5) . .
C62 C61 C19 121.7(5) . .
C66 C61 C19 118.8(5) . .
C61 C62 C63 119.9(6) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 119.7(6) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C63 C64 C65 121.1(6) . .
C63 C64 H64 119.4 . .
C65 C64 H64 119.4 . .
C64 C65 C66 118.7(6) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
C61 C66 C65 121.0(5) . .
C61 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C21 C67 C68 110.1(5) . .
C21 C67 H67A 109.6 . .
C68 C67 H67A 109.6 . .
C21 C67 H67B 109.6 . .
C68 C67 H67B 109.6 . .
H67A C67 H67B 108.2 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C22 C69 C70 112.6(5) . .
C22 C69 H69A 109.1 . .
C70 C69 H69A 109.1 . .
C22 C69 H69B 109.1 . .
C70 C69 H69B 109.1 . .
H69A C69 H69B 107.8 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C30 C71 C72 105.0(9) . .
C30 C71 H71A 110.7 . .
C72 C71 H71A 110.7 . .
C30 C71 H71B 110.7 . .
C72 C71 H71B 110.7 . .
H71A C71 H71B 108.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C30 C71A C72A 104.3(12) . .
C30 C71A H71C 110.9 . .
C72A C71A H71C 110.9 . .
C30 C71A H71D 110.9 . .
C72A C71A H71D 110.9 . .
H71C C71A H71D 108.9 . .
C71A C72A H72D 109.5 . .
C71A C72A H72E 109.5 . .
H72D C72A H72E 109.5 . .
C71A C72A H72F 109.5 . .
H72D C72A H72F 109.5 . .
H72E C72A H72F 109.5 . .
C31 C73 C74 111.8(6) . .
C31 C73 H73A 109.3 . .
C74 C73 H73A 109.3 . .
C31 C73 H73B 109.3 . .
C74 C73 H73B 109.3 . .
H73A C73 H73B 107.9 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C80 C75 C76 119.6(5) . .
C80 C75 C33 122.8(5) . .
C76 C75 C33 117.5(4) . .
C77 C76 C75 119.5(5) . .
C77 C76 H76 120.2 . .
C75 C76 H76 120.2 . .
C76 C77 C78 119.6(5) . .
C76 C77 H77 120.2 . .
C78 C77 H77 120.2 . .
C79 C78 C77 120.9(5) . .
C79 C78 H78 119.5 . .
C77 C78 H78 119.5 . .
C78 C79 C80 119.6(5) . .
C78 C79 H79 120.2 . .
C80 C79 H79 120.2 . .
C75 C80 C79 120.6(5) . .
C75 C80 H80 119.7 . .
C79 C80 H80 119.7 . .
C84 C83 C36 112.7(5) . .
C84 C83 H83A 109.1 . .
C36 C83 H83A 109.1 . .
C84 C83 H83B 109.1 . .
C36 C83 H83B 109.1 . .
H83A C83 H83B 107.8 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 C93 122.3(6) . .
C86 C85 C90 120.1(6) . .
C93 C85 C90 105.2(5) . .
C85 C86 C96 118.0(8) . .
C85 C86 C87 118.4(7) . .
C96 C86 C87 112.7(7) . .
C88 C87 C86 122.9(7) . .
C88 C87 C98 118.4(6) . .
C86 C87 C98 104.7(7) . .
C87 C88 C101 122.9(7) . .
C87 C88 C89 118.9(8) . .
C101 C88 C89 107.2(7) . .
C90 C89 C103 119.3(8) . .
C90 C89 C88 119.8(7) . .
C103 C89 C88 108.8(7) . .
C89 C90 C91 121.7(7) . .
C89 C90 C85 119.6(6) . .
C91 C90 C85 107.2(5) . .
C105 C91 C92 119.8(5) . .
C105 C91 C90 120.2(6) . .
C92 C91 C90 107.7(5) . .
C106 C92 C91 119.5(5) . .
C106 C92 C93 118.6(5) . .
C91 C92 C93 110.1(5) . .
C94 C93 C85 120.3(5) . .
C94 C93 C92 117.2(5) . .
C85 C93 C92 109.7(5) . .
C93 C94 C108 124.3(7) . .
C93 C94 C95 116.3(6) . .
C108 C94 C95 107.3(6) . .
C96 C95 C113 123.4(8) . 3_666
C96 C95 C94 118.8(6) . .
C113 C95 C94 105.5(7) 3_666 .
C95 C96 C86 124.2(7) . .
C95 C96 C97 117.8(8) . .
C86 C96 C97 105.5(8) . .
C109 C97 C98 117.7(7) . .
C109 C97 C96 122.2(9) . .
C98 C97 C96 109.0(7) . .
C97 C98 C99 123.2(7) . .
C97 C98 C87 108.1(6) . .
C99 C98 C87 117.0(7) . .
C98 C99 C100 120.0(6) . .
C98 C99 C111 118.6(6) . .
C100 C99 C111 109.3(5) . .
C101 C100 C99 121.0(7) . .
C101 C100 C107 120.6(7) . 3_666
C99 C100 C107 105.4(5) . 3_666
C88 C101 C100 120.7(8) . .
C88 C101 C102 110.7(7) . .
C100 C101 C102 117.4(8) . .
C112 C102 C101 125.0(7) . .
C112 C102 C103 116.1(7) . .
C101 C102 C103 106.3(7) . .
C89 C103 C104 123.2(7) . .
C89 C103 C102 106.9(7) . .
C104 C103 C102 117.0(6) . .
C103 C104 C114 120.7(6) . .
C103 C104 C105 118.9(6) . .
C114 C104 C105 108.9(6) . .
C91 C105 C110 119.8(5) . 3_666
C91 C105 C104 116.6(5) . .
C110 C105 C104 111.5(5) 3_666 .
C92 C106 C111 120.6(5) . 3_666
C92 C106 C107 119.4(5) . .
C111 C106 C107 108.8(5) 3_666 .
C108 C107 C106 122.9(7) . .
C108 C107 C100 118.2(6) . 3_666
C106 C107 C100 106.1(6) . 3_666
C107 C108 C94 117.4(7) . .
C107 C108 C112 123.5(8) . 3_666
C94 C108 C112 107.9(7) . 3_666
C97 C109 C110 123.9(8) . .
C97 C109 C114 117.9(6) . 3_666
C110 C109 C114 106.4(6) . 3_666
C111 C110 C105 120.3(5) . 3_666
C111 C110 C109 119.7(6) . .
C105 C110 C109 108.3(6) 3_666 .
C110 C111 C106 120.0(5) . 3_666
C110 C111 C99 116.8(5) . .
C106 C111 C99 110.4(5) 3_666 .
C113 C112 C102 124.0(7) . .
C113 C112 C108 109.4(7) . 3_666
C102 C112 C108 115.2(8) . 3_666
C114 C113 C112 120.3(8) . .
C114 C113 C95 118.5(9) . 3_666
C112 C113 C95 109.9(7) . 3_666
C113 C114 C104 121.8(8) . .
C113 C114 C109 120.2(7) . 3_666
C104 C114 C109 104.8(5) . 3_666
C1 N1 C4 107.3(4) . .
C1 N1 B1 128.4(4) . .
C4 N1 B1 124.3(4) . .
C9 N2 C6 108.5(4) . .
C9 N2 B1 128.0(4) . .
C6 N2 B1 123.3(4) . .
C10 N3 C14 118.3(4) . .
C15 N4 C18 107.7(4) . .
C15 N4 B2 129.2(4) . .
C18 N4 B2 122.5(4) . .
C23 N5 C20 105.9(4) . .
C23 N5 B2 129.5(4) . .
C20 N5 B2 124.2(4) . .
C24 N6 C28 117.2(4) . .
C29 N7 C32 107.3(4) . .
C29 N7 B3 128.5(4) . .
C32 N7 B3 124.2(5) . .
C37 N8 C34 106.9(4) . .
C37 N8 B3 128.2(4) . .
C34 N8 B3 124.3(4) . .
C42 N9 C38 118.5(4) . .
F2 B1 F1 110.6(4) . .
F2 B1 N1 111.3(4) . .
F1 B1 N1 109.6(4) . .
F2 B1 N2 109.9(4) . .
F1 B1 N2 108.9(4) . .
N1 B1 N2 106.4(4) . .
F4 B2 F3 109.8(4) . .
F4 B2 N5 111.6(4) . .
F3 B2 N5 109.9(4) . .
F4 B2 N4 110.2(4) . .
F3 B2 N4 108.1(4) . .
N5 B2 N4 107.2(4) . .
F5 B3 F6 109.4(4) . .
F5 B3 N7 110.7(4) . .
F6 B3 N7 110.4(4) . .
F5 B3 N8 111.0(4) . .
F6 B3 N8 107.7(4) . .
N7 B3 N8 107.6(4) . .
C35 C81 C82 113.2(6) . .
C35 C81 H81A 108.9 . .
C82 C81 H81A 108.9 . .
C35 C81 H81B 108.9 . .
C82 C81 H81B 108.9 . .
H81A C81 H81B 107.7 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C82A C81A C35 119.6(12) . .
C82A C81A H81C 107.4 . .
C35 C81A H81C 107.4 . .
C82A C81A H81D 107.4 . .
C35 C81A H81D 107.4 . .
H81C C81A H81D 107.0 . .
C81A C82A H82D 109.5 . .
C81A C82A H82E 109.5 . .
H82D C82A H82E 109.5 . .
C81A C82A H82F 109.5 . .
H82D C82A H82F 109.5 . .
H82E C82A H82F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.354(6) .
C1 C2 1.403(7) .
C1 C42 1.490(6) .
C2 C3 1.387(7) .
C2 C43 1.505(7) .
C3 C4 1.427(7) .
C3 C45 1.508(7) .
C4 N1 1.389(6) .
C4 C5 1.411(7) .
C5 C6 1.384(7) .
C5 C47 1.513(7) .
C6 N2 1.403(6) .
C6 C7 1.445(7) .
C7 C8 1.384(7) .
C7 C53 1.500(6) .
C8 C9 1.419(6) .
C8 C55 1.503(7) .
C9 N2 1.352(6) .
C9 C10 1.478(6) .
C10 N3 1.335(6) .
C10 C11 1.409(7) .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 C13 1.388(7) .
C12 H12 0.9500 .
C13 C14 1.386(7) .
C13 H13 0.9500 .
C14 N3 1.346(6) .
C14 C15 1.483(7) .
C15 N4 1.363(6) .
C15 C16 1.408(7) .
C16 C17 1.352(8) .
C16 C57 1.506(7) .
C17 C18 1.438(7) .
C17 C59 1.530(7) .
C18 C19 1.394(7) .
C18 N4 1.417(6) .
C19 C20 1.398(7) .
C19 C61 1.488(7) .
C20 C21 1.418(7) .
C20 N5 1.430(6) .
C21 C22 1.369(8) .
C21 C67 1.513(7) .
C22 C23 1.406(7) .
C22 C69 1.509(7) .
C23 N5 1.363(6) .
C23 C24 1.482(7) .
C24 N6 1.339(6) .
C24 C25 1.387(7) .
C25 C26 1.395(7) .
C25 H25 0.9500 .
C26 C27 1.390(7) .
C26 H26 0.9500 .
C27 C28 1.380(7) .
C27 H27 0.9500 .
C28 N6 1.365(6) .
C28 C29 1.486(7) .
C29 N7 1.344(7) .
C29 C30 1.410(7) .
C30 C31 1.401(8) .
C30 C71 1.465(12) .
C30 C71A 1.563(16) .
C31 C32 1.406(8) .
C31 C73 1.521(8) .
C32 C33 1.390(8) .
C32 N7 1.402(6) .
C33 C34 1.420(8) .
C33 C75 1.507(7) .
C34 C35 1.393(8) .
C34 N8 1.414(6) .
C35 C36 1.394(8) .
C35 C81 1.527(8) .
C35 C81A 1.579(10) .
C36 C37 1.405(7) .
C36 C83 1.520(8) .
C37 N8 1.353(7) .
C37 C38 1.484(7) .
C38 N9 1.347(6) .
C38 C39 1.393(7) .
C39 C40 1.378(7) .
C39 H39 0.9500 .
C40 C41 1.384(7) .
C40 H40 0.9500 .
C41 C42 1.401(7) .
C41 H41 0.9500 .
C42 N9 1.342(6) .
C43 C44 1.519(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.527(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C52 1.381(8) .
C47 C48 1.388(8) .
C48 C49 1.396(8) .
C48 H48 0.9500 .
C49 C50 1.362(10) .
C49 H49 0.9500 .
C50 C51 1.388(10) .
C50 H50 0.9500 .
C51 C52 1.377(8) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.541(8) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.536(8) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.502(9) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.601(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.382(7) .
C61 C66 1.387(7) .
C62 C63 1.410(8) .
C62 H62 0.9500 .
C63 C64 1.372(9) .
C63 H63 0.9500 .
C64 C65 1.388(9) .
C64 H64 0.9500 .
C65 C66 1.398(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.556(8) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.526(10) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.652(15) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C71A C72A 1.652(16) .
C71A H71C 0.9900 .
C71A H71D 0.9900 .
C72A H72D 0.9800 .
C72A H72E 0.9800 .
C72A H72F 0.9800 .
C73 C74 1.530(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C80 1.374(7) .
C75 C76 1.406(7) .
C76 C77 1.380(7) .
C76 H76 0.9500 .
C77 C78 1.392(7) .
C77 H77 0.9500 .
C78 C79 1.364(8) .
C78 H78 0.9500 .
C79 C80 1.388(8) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C83 C84 1.500(9) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C86 1.359(8) .
C85 C93 1.440(8) .
C85 C90 1.551(9) .
C86 C96 1.393(11) .
C86 C87 1.435(10) .
C87 C88 1.367(11) .
C87 C98 1.535(10) .
C88 C101 1.377(11) .
C88 C89 1.509(10) .
C89 C90 1.309(10) .
C89 C103 1.391(10) .
C90 C91 1.469(8) .
C91 C105 1.410(8) .
C91 C92 1.430(8) .
C92 C106 1.387(8) .
C92 C93 1.454(7) .
C93 C94 1.386(8) .
C94 C108 1.411(10) .
C94 C95 1.520(10) .
C95 C96 1.346(11) .
C95 C113 1.486(10) 3_666
C96 C97 1.530(10) .
C97 C109 1.300(10) .
C97 C98 1.380(11) .
C98 C99 1.402(9) .
C99 C100 1.443(9) .
C99 C111 1.447(8) .
C100 C101 1.378(10) .
C100 C107 1.573(10) 3_666
C101 C102 1.441(11) .
C102 C112 1.419(11) .
C102 C103 1.514(10) .
C103 C104 1.403(9) .
C104 C114 1.431(9) .
C104 C105 1.451(8) .
C105 C110 1.418(8) 3_666
C106 C111 1.426(8) 3_666
C106 C107 1.453(9) .
C107 C108 1.312(10) .
C108 C112 1.508(9) 3_666
C109 C110 1.439(8) .
C109 C114 1.598(11) 3_666
C110 C111 1.387(9) .
C112 C113 1.355(11) .
C113 C114 1.336(10) .
N1 B1 1.551(7) .
N2 B1 1.569(6) .
N4 B2 1.558(6) .
N5 B2 1.532(7) .
N7 B3 1.548(7) .
N8 B3 1.558(7) .
F1 B1 1.396(6) .
F2 B1 1.381(6) .
F3 B2 1.394(6) .
F4 B2 1.384(6) .
F5 B3 1.386(6) .
F6 B3 1.403(6) .
C81 C82 1.556(9) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C81A C82A 1.565(12) .
C81A H81C 0.9900 .
C81A H81D 0.9900 .
C82A H82D 0.9800 .
C82A H82E 0.9800 .
C82A H82F 0.9800 .
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_4
N1 C1 C2 C3 0.9(6) . .
C42 C1 C2 C3 -179.0(5) . .
N1 C1 C2 C43 179.1(5) . .
C42 C1 C2 C43 -0.8(9) . .
C1 C2 C3 C4 -1.8(6) . .
C43 C2 C3 C4 179.9(5) . .
C1 C2 C3 C45 172.7(5) . .
C43 C2 C3 C45 -5.6(9) . .
C2 C3 C4 N1 2.2(6) . .
C45 C3 C4 N1 -171.9(6) . .
C2 C3 C4 C5 -168.6(5) . .
C45 C3 C4 C5 17.3(10) . .
N1 C4 C5 C6 -1.3(8) . .
C3 C4 C5 C6 168.7(5) . .
N1 C4 C5 C47 -174.7(5) . .
C3 C4 C5 C47 -4.8(8) . .
C4 C5 C6 N2 0.4(8) . .
C47 C5 C6 N2 173.7(4) . .
C4 C5 C6 C7 -171.6(5) . .
C47 C5 C6 C7 1.6(9) . .
C5 C6 C7 C8 171.2(5) . .
N2 C6 C7 C8 -1.6(6) . .
C5 C6 C7 C53 -9.7(9) . .
N2 C6 C7 C53 177.5(5) . .
C6 C7 C8 C9 1.0(6) . .
C53 C7 C8 C9 -178.2(5) . .
C6 C7 C8 C55 -179.0(5) . .
C53 C7 C8 C55 1.8(9) . .
C7 C8 C9 N2 0.0(6) . .
C55 C8 C9 N2 -180.0(5) . .
C7 C8 C9 C10 -178.5(5) . .
C55 C8 C9 C10 1.5(9) . .
N2 C9 C10 N3 -126.3(5) . .
C8 C9 C10 N3 52.0(7) . .
N2 C9 C10 C11 57.2(7) . .
C8 C9 C10 C11 -124.5(6) . .
N3 C10 C11 C12 2.4(7) . .
C9 C10 C11 C12 178.7(4) . .
C10 C11 C12 C13 0.8(8) . .
C11 C12 C13 C14 -1.3(8) . .
C12 C13 C14 N3 -1.3(7) . .
C12 C13 C14 C15 -175.3(4) . .
N3 C14 C15 N4 124.1(5) . .
C13 C14 C15 N4 -61.5(7) . .
N3 C14 C15 C16 -54.8(7) . .
C13 C14 C15 C16 119.6(6) . .
N4 C15 C16 C17 -1.2(7) . .
C14 C15 C16 C17 177.8(5) . .
N4 C15 C16 C57 175.8(5) . .
C14 C15 C16 C57 -5.1(9) . .
C15 C16 C17 C18 0.8(7) . .
C57 C16 C17 C18 -176.1(6) . .
C15 C16 C17 C59 -174.5(6) . .
C57 C16 C17 C59 8.5(10) . .
C16 C17 C18 C19 -174.2(6) . .
C59 C17 C18 C19 1.0(11) . .
C16 C17 C18 N4 -0.1(6) . .
C59 C17 C18 N4 175.0(6) . .
N4 C18 C19 C20 -1.3(8) . .
C17 C18 C19 C20 172.1(6) . .
N4 C18 C19 C61 177.6(4) . .
C17 C18 C19 C61 -9.0(9) . .
C18 C19 C20 C21 -171.5(5) . .
C61 C19 C20 C21 9.6(9) . .
C18 C19 C20 N5 2.9(8) . .
C61 C19 C20 N5 -176.0(4) . .
C19 C20 C21 C22 175.3(6) . .
N5 C20 C21 C22 0.5(6) . .
C19 C20 C21 C67 -2.2(10) . .
N5 C20 C21 C67 -177.0(5) . .
C20 C21 C22 C23 -1.1(6) . .
C67 C21 C22 C23 176.5(5) . .
C20 C21 C22 C69 174.1(5) . .
C67 C21 C22 C69 -8.2(9) . .
C21 C22 C23 N5 1.4(6) . .
C69 C22 C23 N5 -174.0(5) . .
C21 C22 C23 C24 -178.7(5) . .
C69 C22 C23 C24 5.9(9) . .
N5 C23 C24 N6 -124.8(5) . .
C22 C23 C24 N6 55.3(7) . .
N5 C23 C24 C25 56.7(7) . .
C22 C23 C24 C25 -123.2(6) . .
N6 C24 C25 C26 -0.3(7) . .
C23 C24 C25 C26 178.0(4) . .
C24 C25 C26 C27 2.6(7) . .
C25 C26 C27 C28 -1.6(7) . .
C26 C27 C28 N6 -1.8(8) . .
C26 C27 C28 C29 -179.0(5) . .
N6 C28 C29 N7 129.5(5) . .
C27 C28 C29 N7 -53.0(7) . .
N6 C28 C29 C30 -53.2(7) . .
C27 C28 C29 C30 124.2(6) . .
N7 C29 C30 C31 -1.3(6) . .
C28 C29 C30 C31 -178.9(5) . .
N7 C29 C30 C71 167.4(7) . .
C28 C29 C30 C71 -10.2(10) . .
N7 C29 C30 C71A -170.9(8) . .
C28 C29 C30 C71A 11.5(10) . .
C29 C30 C31 C32 0.6(6) . .
C71 C30 C31 C32 -168.1(7) . .
C71A C30 C31 C32 169.8(8) . .
C29 C30 C31 C73 175.4(6) . .
C71 C30 C31 C73 6.7(11) . .
C71A C30 C31 C73 -15.4(12) . .
C30 C31 C32 C33 -174.2(5) . .
C73 C31 C32 C33 11.5(10) . .
C30 C31 C32 N7 0.3(6) . .
C73 C31 C32 N7 -174.0(6) . .
N7 C32 C33 C34 0.0(7) . .
C31 C32 C33 C34 173.9(5) . .
N7 C32 C33 C75 -176.9(4) . .
C31 C32 C33 C75 -3.0(8) . .
C32 C33 C34 C35 -178.7(6) . .
C75 C33 C34 C35 -1.7(9) . .
C32 C33 C34 N8 -4.2(7) . .
C75 C33 C34 N8 172.8(4) . .
N8 C34 C35 C36 -2.6(6) . .
C33 C34 C35 C36 172.3(5) . .
N8 C34 C35 C81 168.6(5) . .
C33 C34 C35 C81 -16.5(10) . .
N8 C34 C35 C81A -152.3(8) . .
C33 C34 C35 C81A 22.6(12) . .
C34 C35 C36 C37 1.2(6) . .
C81 C35 C36 C37 -169.8(6) . .
C81A C35 C36 C37 152.7(8) . .
C34 C35 C36 C83 177.4(5) . .
C81 C35 C36 C83 6.4(10) . .
C81A C35 C36 C83 -31.1(11) . .
C35 C36 C37 N8 0.6(6) . .
C83 C36 C37 N8 -175.7(5) . .
C35 C36 C37 C38 -177.2(5) . .
C83 C36 C37 C38 6.5(9) . .
N8 C37 C38 N9 -118.6(5) . .
C36 C37 C38 N9 58.9(7) . .
N8 C37 C38 C39 63.1(7) . .
C36 C37 C38 C39 -119.4(6) . .
N9 C38 C39 C40 -0.8(8) . .
C37 C38 C39 C40 177.4(5) . .
C38 C39 C40 C41 2.5(8) . .
C39 C40 C41 C42 -1.2(8) . .
C40 C41 C42 N9 -2.1(7) . .
C40 C41 C42 C1 -180.0(5) . .
N1 C1 C42 N9 133.4(5) . .
C2 C1 C42 N9 -46.7(7) . .
N1 C1 C42 C41 -48.5(7) . .
C2 C1 C42 C41 131.4(6) . .
C3 C2 C43 C44 -81.7(7) . .
C1 C2 C43 C44 100.3(6) . .
C2 C3 C45 C46 -87.7(7) . .
C4 C3 C45 C46 85.4(8) . .
C6 C5 C47 C52 -83.6(7) . .
C4 C5 C47 C52 90.0(7) . .
C6 C5 C47 C48 100.3(7) . .
C4 C5 C47 C48 -86.2(6) . .
C52 C47 C48 C49 -2.0(9) . .
C5 C47 C48 C49 174.2(6) . .
C47 C48 C49 C50 2.1(10) . .
C48 C49 C50 C51 -0.7(13) . .
C49 C50 C51 C52 -0.8(13) . .
C50 C51 C52 C47 0.8(12) . .
C48 C47 C52 C51 0.6(10) . .
C5 C47 C52 C51 -175.6(7) . .
C8 C7 C53 C54 -76.6(7) . .
C6 C7 C53 C54 104.4(7) . .
C7 C8 C55 C56 -120.5(6) . .
C9 C8 C55 C56 59.5(8) . .
C17 C16 C57 C58 90.7(8) . .
C15 C16 C57 C58 -85.8(8) . .
C16 C17 C59 C60 82.3(8) . .
C18 C17 C59 C60 -92.1(7) . .
C18 C19 C61 C62 89.6(7) . .
C20 C19 C61 C62 -91.5(7) . .
C18 C19 C61 C66 -88.5(6) . .
C20 C19 C61 C66 90.4(6) . .
C66 C61 C62 C63 0.9(9) . .
C19 C61 C62 C63 -177.1(6) . .
C61 C62 C63 C64 0.0(11) . .
C62 C63 C64 C65 -0.9(12) . .
C63 C64 C65 C66 0.9(12) . .
C62 C61 C66 C65 -1.0(9) . .
C19 C61 C66 C65 177.2(6) . .
C64 C65 C66 C61 0.1(10) . .
C22 C21 C67 C68 -79.9(7) . .
C20 C21 C67 C68 97.2(7) . .
C21 C22 C69 C70 -90.9(8) . .
C23 C22 C69 C70 83.6(8) . .
C31 C30 C71 C72 -84.5(11) . .
C29 C30 C71 C72 109.1(9) . .
C31 C30 C71A C72A 115.0(11) . .
C29 C30 C71A C72A -77.7(13) . .
C30 C31 C73 C74 -86.6(9) . .
C32 C31 C73 C74 86.9(9) . .
C32 C33 C75 C80 -88.9(7) . .
C34 C33 C75 C80 94.0(7) . .
C32 C33 C75 C76 86.6(7) . .
C34 C33 C75 C76 -90.5(6) . .
C80 C75 C76 C77 -1.0(9) . .
C33 C75 C76 C77 -176.7(5) . .
C75 C76 C77 C78 -0.8(9) . .
C76 C77 C78 C79 0.9(9) . .
C77 C78 C79 C80 0.9(10) . .
C76 C75 C80 C79 2.8(10) . .
C33 C75 C80 C79 178.2(6) . .
C78 C79 C80 C75 -2.7(11) . .
C35 C36 C83 C84 -102.2(7) . .
C37 C36 C83 C84 73.3(8) . .
C93 C85 C86 C96 -2.1(9) . .
C90 C85 C86 C96 -138.6(6) . .
C93 C85 C86 C87 139.7(7) . .
C90 C85 C86 C87 3.2(9) . .
C85 C86 C87 C88 -4.4(10) . .
C96 C86 C87 C88 139.3(7) . .
C85 C86 C87 C98 -143.5(6) . .
C96 C86 C87 C98 0.3(7) . .
C86 C87 C88 C101 -135.7(8) . .
C98 C87 C88 C101 -1.8(10) . .
C86 C87 C88 C89 3.8(10) . .
C98 C87 C88 C89 137.7(6) . .
C87 C88 C89 C90 -2.2(10) . .
C101 C88 C89 C90 143.0(7) . .
C87 C88 C89 C103 -144.5(7) . .
C101 C88 C89 C103 0.8(8) . .
C103 C89 C90 C91 0.9(9) . .
C88 C89 C90 C91 -137.5(7) . .
C103 C89 C90 C85 139.6(6) . .
C88 C89 C90 C85 1.2(10) . .
C86 C85 C90 C89 -1.8(9) . .
C93 C85 C90 C89 -144.7(6) . .
C86 C85 C90 C91 142.1(6) . .
C93 C85 C90 C91 -0.8(6) . .
C89 C90 C91 C105 1.4(8) . .
C85 C90 C91 C105 -141.7(5) . .
C89 C90 C91 C92 143.5(6) . .
C85 C90 C91 C92 0.4(6) . .
C105 C91 C92 C106 -0.1(7) . .
C90 C91 C92 C106 -142.4(5) . .
C105 C91 C92 C93 142.4(5) . .
C90 C91 C92 C93 0.1(6) . .
C86 C85 C93 C94 -0.5(9) . .
C90 C85 C93 C94 141.5(5) . .
C86 C85 C93 C92 -141.1(6) . .
C90 C85 C93 C92 0.8(6) . .
C106 C92 C93 C94 0.3(7) . .
C91 C92 C93 C94 -142.6(5) . .
C106 C92 C93 C85 142.3(5) . .
C91 C92 C93 C85 -0.6(6) . .
C85 C93 C94 C108 -135.7(7) . .
C92 C93 C94 C108 2.1(9) . .
C85 C93 C94 C95 1.9(8) . .
C92 C93 C94 C95 139.8(5) . .
C93 C94 C95 C96 -1.0(9) . .
C108 C94 C95 C96 143.4(6) . .
C93 C94 C95 C113 -144.4(6) . 3_666
C108 C94 C95 C113 -0.1(7) . 3_666
C113 C95 C96 C86 135.0(7) 3_666 .
C94 C95 C96 C86 -1.6(10) . .
C113 C95 C96 C97 -1.3(10) 3_666 .
C94 C95 C96 C97 -137.9(6) . .
C85 C86 C96 C95 3.2(10) . .
C87 C86 C96 C95 -140.7(7) . .
C85 C86 C96 C97 143.8(6) . .
C87 C86 C96 C97 -0.1(8) . .
C95 C96 C97 C109 0.6(10) . .
C86 C96 C97 C109 -143.0(7) . .
C95 C96 C97 C98 143.5(7) . .
C86 C96 C97 C98 -0.1(8) . .
C109 C97 C98 C99 3.4(10) . .
C96 C97 C98 C99 -141.4(6) . .
C109 C97 C98 C87 145.1(6) . .
C96 C97 C98 C87 0.3(7) . .
C88 C87 C98 C97 -141.6(7) . .
C86 C87 C98 C97 -0.3(7) . .
C88 C87 C98 C99 2.8(9) . .
C86 C87 C98 C99 144.1(6) . .
C97 C98 C99 C100 136.8(7) . .
C87 C98 C99 C100 -1.7(8) . .
C97 C98 C99 C111 -1.6(9) . .
C87 C98 C99 C111 -140.2(6) . .
C98 C99 C100 C101 -0.2(10) . .
C111 C99 C100 C101 141.7(6) . .
C98 C99 C100 C107 -141.5(5) . 3_666
C111 C99 C100 C107 0.3(6) . 3_666
C87 C88 C101 C100 -0.2(11) . .
C89 C88 C101 C100 -143.7(7) . .
C87 C88 C101 C102 142.6(7) . .
C89 C88 C101 C102 -1.0(8) . .
C99 C100 C101 C88 1.3(11) . .
C107 C100 C101 C88 136.9(8) 3_666 .
C99 C100 C101 C102 -139.1(7) . .
C107 C100 C101 C102 -3.5(10) 3_666 .
C88 C101 C102 C112 -139.0(7) . .
C100 C101 C102 C112 5.1(11) . .
C88 C101 C102 C103 0.8(8) . .
C100 C101 C102 C103 144.9(6) . .
C90 C89 C103 C104 -2.7(10) . .
C88 C89 C103 C104 139.8(6) . .
C90 C89 C103 C102 -142.7(6) . .
C88 C89 C103 C102 -0.3(7) . .
C112 C102 C103 C89 143.6(6) . .
C101 C102 C103 C89 -0.3(7) . .
C112 C102 C103 C104 0.8(8) . .
C101 C102 C103 C104 -143.2(6) . .
C89 C103 C104 C114 -137.1(6) . .
C102 C103 C104 C114 -0.7(8) . .
C89 C103 C104 C105 2.2(9) . .
C102 C103 C104 C105 138.6(5) . .
C92 C91 C105 C110 0.1(7) . 3_666
C90 C91 C105 C110 137.7(5) . 3_666
C92 C91 C105 C104 -139.4(5) . .
C90 C91 C105 C104 -1.7(7) . .
C103 C104 C105 C91 0.0(7) . .
C114 C104 C105 C91 143.7(5) . .
C103 C104 C105 C110 -142.7(5) . 3_666
C114 C104 C105 C110 1.1(6) . 3_666
C91 C92 C106 C111 -0.7(7) . 3_666
C93 C92 C106 C111 -140.1(5) . 3_666
C91 C92 C106 C107 139.0(5) . .
C93 C92 C106 C107 -0.3(7) . .
C92 C106 C107 C108 -2.2(9) . .
C111 C106 C107 C108 141.8(6) 3_666 .
C92 C106 C107 C100 -142.8(5) . 3_666
C111 C106 C107 C100 1.2(6) 3_666 3_666
C106 C107 C108 C94 4.4(10) . .
C100 C107 C108 C94 140.6(6) 3_666 .
C106 C107 C108 C112 -135.0(7) . 3_666
C100 C107 C108 C112 1.2(10) 3_666 3_666
C93 C94 C108 C107 -4.4(10) . .
C95 C94 C108 C107 -145.2(6) . .
C93 C94 C108 C112 140.8(6) . 3_666
C95 C94 C108 C112 0.0(7) . 3_666
C98 C97 C109 C110 -3.2(10) . .
C96 C97 C109 C110 136.7(7) . .
C98 C97 C109 C114 -140.9(6) . 3_666
C96 C97 C109 C114 -1.0(9) . 3_666
C97 C109 C110 C111 1.1(9) . .
C114 C109 C110 C111 142.9(5) 3_666 .
C97 C109 C110 C105 -142.1(7) . 3_666
C114 C109 C110 C105 -0.3(5) 3_666 3_666
C105 C110 C111 C106 1.6(7) 3_666 3_666
C109 C110 C111 C106 -137.3(5) . 3_666
C105 C110 C111 C99 139.6(5) 3_666 .
C109 C110 C111 C99 0.8(7) . .
C98 C99 C111 C110 -0.5(7) . .
C100 C99 C111 C110 -143.0(5) . .
C98 C99 C111 C106 141.3(5) . 3_666
C100 C99 C111 C106 -1.2(6) . 3_666
C101 C102 C112 C113 135.0(8) . .
C103 C102 C112 C113 -1.3(9) . .
C101 C102 C112 C108 -4.4(10) . 3_666
C103 C102 C112 C108 -140.8(6) . 3_666
C102 C112 C113 C114 1.9(10) . .
C108 C112 C113 C114 143.3(6) 3_666 .
C102 C112 C113 C95 -141.2(6) . 3_666
C108 C112 C113 C95 0.2(8) 3_666 3_666
C112 C113 C114 C104 -1.7(10) . .
C95 C113 C114 C104 138.3(7) 3_666 .
C112 C113 C114 C109 -136.9(7) . 3_666
C95 C113 C114 C109 3.1(9) 3_666 3_666
C103 C104 C114 C113 1.2(9) . .
C105 C104 C114 C113 -141.7(6) . .
C103 C104 C114 C109 142.2(5) . 3_666
C105 C104 C114 C109 -0.8(5) . 3_666
C2 C1 N1 C4 0.5(6) . .
C42 C1 N1 C4 -179.6(5) . .
C2 C1 N1 B1 -177.6(5) . .
C42 C1 N1 B1 2.4(8) . .
C5 C4 N1 C1 170.4(5) . .
C3 C4 N1 C1 -1.6(6) . .
C5 C4 N1 B1 -11.5(7) . .
C3 C4 N1 B1 176.5(4) . .
C8 C9 N2 C6 -1.0(6) . .
C10 C9 N2 C6 177.5(5) . .
C8 C9 N2 B1 173.5(4) . .
C10 C9 N2 B1 -8.0(8) . .
C5 C6 N2 C9 -172.2(5) . .
C7 C6 N2 C9 1.6(5) . .
C5 C6 N2 B1 12.9(7) . .
C7 C6 N2 B1 -173.2(4) . .
C11 C10 N3 C14 -4.9(7) . .
C9 C10 N3 C14 178.6(4) . .
C13 C14 N3 C10 4.4(7) . .
C15 C14 N3 C10 178.8(4) . .
C16 C15 N4 C18 1.1(6) . .
C14 C15 N4 C18 -177.9(4) . .
C16 C15 N4 B2 -169.9(5) . .
C14 C15 N4 B2 11.0(8) . .
C19 C18 N4 C15 174.3(5) . .
C17 C18 N4 C15 -0.6(6) . .
C19 C18 N4 B2 -13.9(7) . .
C17 C18 N4 B2 171.2(4) . .
C22 C23 N5 C20 -1.1(5) . .
C24 C23 N5 C20 179.0(4) . .
C22 C23 N5 B2 172.0(5) . .
C24 C23 N5 B2 -8.0(8) . .
C19 C20 N5 C23 -175.4(4) . .
C21 C20 N5 C23 0.4(5) . .
C19 C20 N5 B2 11.1(7) . .
C21 C20 N5 B2 -173.2(4) . .
C25 C24 N6 C28 -2.9(7) . .
C23 C24 N6 C28 178.6(4) . .
C27 C28 N6 C24 4.0(7) . .
C29 C28 N6 C24 -178.6(4) . .
C30 C29 N7 C32 1.5(6) . .
C28 C29 N7 C32 179.1(4) . .
C30 C29 N7 B3 -177.9(4) . .
C28 C29 N7 B3 -0.2(7) . .
C33 C32 N7 C29 174.1(4) . .
C31 C32 N7 C29 -1.1(5) . .
C33 C32 N7 B3 -6.5(7) . .
C31 C32 N7 B3 178.3(4) . .
C36 C37 N8 C34 -2.2(5) . .
C38 C37 N8 C34 175.7(4) . .
C36 C37 N8 B3 169.4(4) . .
C38 C37 N8 B3 -12.8(7) . .
C35 C34 N8 C37 2.9(5) . .
C33 C34 N8 C37 -172.9(4) . .
C35 C34 N8 B3 -169.0(4) . .
C33 C34 N8 B3 15.2(7) . .
C41 C42 N9 C38 3.8(7) . .
C1 C42 N9 C38 -178.2(4) . .
C39 C38 N9 C42 -2.3(7) . .
C37 C38 N9 C42 179.4(4) . .
C1 N1 B1 F2 -41.4(7) . .
C4 N1 B1 F2 140.8(4) . .
C1 N1 B1 F1 81.2(6) . .
C4 N1 B1 F1 -96.5(5) . .
C1 N1 B1 N2 -161.2(4) . .
C4 N1 B1 N2 21.1(6) . .
C9 N2 B1 F2 43.9(7) . .
C6 N2 B1 F2 -142.4(4) . .
C9 N2 B1 F1 -77.4(6) . .
C6 N2 B1 F1 96.4(5) . .
C9 N2 B1 N1 164.5(4) . .
C6 N2 B1 N1 -21.7(6) . .
C23 N5 B2 F4 44.8(6) . .
C20 N5 B2 F4 -143.3(4) . .
C23 N5 B2 F3 -77.3(6) . .
C20 N5 B2 F3 94.7(5) . .
C23 N5 B2 N4 165.5(4) . .
C20 N5 B2 N4 -22.5(6) . .
C15 N4 B2 F4 -44.7(7) . .
C18 N4 B2 F4 145.4(4) . .
C15 N4 B2 F3 75.3(6) . .
C18 N4 B2 F3 -94.7(5) . .
C15 N4 B2 N5 -166.3(5) . .
C18 N4 B2 N5 23.7(6) . .
C29 N7 B3 F5 -44.8(6) . .
C32 N7 B3 F5 136.0(4) . .
C29 N7 B3 F6 76.6(6) . .
C32 N7 B3 F6 -102.6(5) . .
C29 N7 B3 N8 -166.1(4) . .
C32 N7 B3 N8 14.6(6) . .
C37 N8 B3 F5 49.4(6) . .
C34 N8 B3 F5 -140.4(4) . .
C37 N8 B3 F6 -70.3(6) . .
C34 N8 B3 F6 99.8(5) . .
C37 N8 B3 N7 170.7(4) . .
C34 N8 B3 N7 -19.1(6) . .
C34 C35 C81 C82 -84.4(7) . .
C36 C35 C81 C82 85.1(8) . .
C34 C35 C81A C82A 94.9(13) . .
C36 C35 C81A C82A -51.3(15) . .
