#------------------------------------------------------------------------------
#$Date: 2017-04-26 02:00:03 +0300 (Wed, 26 Apr 2017) $
#$Revision: 195758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/59/4125980.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_4125980
loop_
_publ_author_name
'Qiao, Bo'
'Hirsch, Brandon E.'
'Lee, Semin'
'Pink, Maren'
'Chen, Chun-Hsing'
'Laursen, Bo W.'
'Flood, Amar H.'
_publ_section_title
;
 Ion-Pair Oligomerization of Chromogenic Triangulenium Cations with
 Cyanostar-Modified Anions That Controls Emission in Hierarchical
 Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01937
_journal_year                    2017
_chemical_formula_moiety         'C74.50 H69.50 B0.50 F2 N5.00 O1.50'
_chemical_formula_sum            'C74.5 H69.5 B0.5 F2 N5 O1.5'
_chemical_formula_weight         1102.31
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-05-20
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                111.2652(10)
_cell_angle_beta                 91.6445(11)
_cell_angle_gamma                97.0299(12)
_cell_formula_units_Z            2
_cell_length_a                   13.9719(7)
_cell_length_b                   14.3789(8)
_cell_length_c                   19.5190(9)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    260
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     3615.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      260
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      '0.5 degree frames measured for 0.4s each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1 and 3 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11898
_diffrn_reflns_theta_full        10.843
_diffrn_reflns_theta_max         14.267
_diffrn_reflns_theta_min         1.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1167.999
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.88
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   2.0543
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.2602
_refine_ls_R_factor_gt           0.2104
_refine_ls_shift/su_max          0.0411421
_refine_ls_shift/su_mean         0.0027999
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5462
_refine_ls_wR_factor_gt          0.5081
_refine_ls_wR_factor_ref         0.5459
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7208
_reflns_number_total             8402
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.72
_oxford_diffrn_Wilson_scale      30.10
_oxford_refine_ls_r_factor_ref   0.2602
_oxford_refine_ls_scale          0.2419(7)
_oxford_reflns_number_all        12458
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'CMC0999_0m in P-1'
_cod_data_source_file            ja7b01937_si_002.cif
_cod_data_source_block           S15007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3615.57(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C74.50 H69.50 B0.50 F2 N5.00 O1.50'
_cod_database_code               4125980
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.1122(13) -0.0218(13) 0.5272(9) 0.1394 0.5000 Uani D U . . .
F2 F 0.0150(14) 0.0500(15) 0.5714(9) 0.1406 0.5000 Uani D U . . .
F3 F 0.0240(13) -0.0908(10) 0.4743(11) 0.1309 0.5000 Uani D U . . .
F4 F -0.0168(13) 0.0476(14) 0.4584(10) 0.1264 0.5000 Uani D U . . .
O1 O -0.2519(5) -0.1647(6) 0.5732(5) 0.0855 0.5000 Uani D U . . .
O2 O -0.3777(6) -0.1973(6) 0.3276(4) 0.0951 0.5000 Uani D U . . .
O3 O -0.5052(5) 0.0321(6) 0.5463(4) 0.1058 0.5000 Uani D U . . .
N1 N 0.0812(12) -0.0153(11) 0.0884(6) 0.087(4) 0.620(5) Uiso D . P 1 1
N2 N 0.4250(9) -0.3189(9) 0.3184(6) 0.080(4) 0.620(5) Uiso D . P 1 1
N3 N 0.3931(8) -0.0059(10) 0.8103(7) 0.072(3) 0.620(5) Uiso D . P 1 1
N4 N 0.0279(11) 0.4893(9) 0.8829(5) 0.073(4) 0.620(5) Uiso D . P 1 1
N5 N -0.1204(8) 0.5090(6) 0.4461(4) 0.060(3) 0.620(5) Uiso D . P 1 1
N501 N 0.1304(15) 0.0051(16) 0.0973(8) 0.064(5) 0.380(5) Uiso D . P 1 2
N502 N 0.4339(11) -0.3229(13) 0.3493(9) 0.068(5) 0.380(5) Uiso D . P 1 2
N503 N 0.4204(14) 0.0317(13) 0.8113(9) 0.076(5) 0.380(5) Uiso D . P 1 2
N504 N -0.0174(13) 0.4726(13) 0.8810(7) 0.059(5) 0.380(5) Uiso D . P 1 2
N505 N -0.1186(12) 0.4861(12) 0.4122(9) 0.063(5) 0.380(5) Uiso D . P 1 2
C1 C 0.0831(6) -0.0162(6) 0.1475(4) 0.036(3) 0.620(5) Uiso D . P 1 1
C2 C 0.0752(6) -0.0271(6) 0.2166(3) 0.035(2) 0.620(5) Uiso D . P 1 1
C3 C 0.1380(4) -0.1043(4) 0.2213(2) 0.034(2) 0.620(5) Uiso D . P 1 1
C4 C 0.1596(5) -0.1123(4) 0.2893(2) 0.038(2) 0.620(5) Uiso D . P 1 1
C5 C 0.2136(5) -0.1828(4) 0.2961(2) 0.036(2) 0.620(5) Uiso D . P 1 1
C6 C 0.2488(4) -0.2524(4) 0.2330(3) 0.034(2) 0.620(5) Uiso D . P 1 1
C7 C 0.2259(5) -0.2461(5) 0.1633(3) 0.036(2) 0.620(5) Uiso D . P 1 1
C8 C 0.1737(5) -0.1717(5) 0.1618(3) 0.056(4) 0.620(5) Uiso D . P 1 1
C9 C 0.2597(6) -0.3170(6) 0.0934(5) 0.041(3) 0.620(5) Uiso D . P 1 1
C10 C 0.3306(10) -0.2572(13) 0.0610(11) 0.123(7) 0.620(5) Uiso D . P 1 1
C11 C 0.1723(9) -0.3651(11) 0.0374(8) 0.084(5) 0.620(5) Uiso D . P 1 1
C12 C 0.3091(10) -0.4021(11) 0.1015(9) 0.083(5) 0.620(5) Uiso D . P 1 1
C13 C 0.2353(6) -0.1804(6) 0.3704(3) 0.030(2) 0.620(5) Uiso D . P 1 1
C14 C 0.3706(4) -0.2754(5) 0.3561(2) 0.0394 1.0000 Uani D . . . .
C15 C 0.3027(5) -0.2153(6) 0.3963(2) 0.030(2) 0.620(5) Uiso D . P 1 1
C16 C 0.3148(4) -0.2036(4) 0.4767(2) 0.027(2) 0.620(5) Uiso D . P 1 1
C17 C 0.2762(4) -0.1270(4) 0.5308(3) 0.031(2) 0.620(5) Uiso D . P 1 1
C18 C 0.2864(5) -0.1124(4) 0.6043(3) 0.036(2) 0.620(5) Uiso D . P 1 1
C19 C 0.3366(5) -0.1767(5) 0.6284(3) 0.031(2) 0.620(5) Uiso D . P 1 1
C20 C 0.3775(5) -0.2540(5) 0.5739(3) 0.034(3) 0.620(5) Uiso D . P 1 1
C21 C 0.3648(5) -0.2625(4) 0.5019(3) 0.035(3) 0.620(5) Uiso D . P 1 1
C22 C 0.4338(3) -0.3261(3) 0.5971(3) 0.0346 1.0000 Uani D . . . .
C23 C 0.5177(7) -0.3504(9) 0.5485(6) 0.055(3) 0.620(5) Uiso D . P 1 1
C24 C 0.3651(7) -0.4240(7) 0.5808(6) 0.064(4) 0.620(5) Uiso D . P 1 1
C25 C 0.4745(8) -0.2901(9) 0.6771(4) 0.073(4) 0.620(5) Uiso D . P 1 1
C26 C 0.2432(7) -0.0297(6) 0.6555(3) 0.036(2) 0.620(5) Uiso D . P 1 1
C27 C 0.3309(5) -0.0002(5) 0.7723(4) 0.033(3) 0.620(5) Uiso D . P 1 1
C28 C 0.2615(7) 0.0184(6) 0.7260(3) 0.041(3) 0.620(5) Uiso D . P 1 1
C29 C 0.2111(6) 0.1060(5) 0.7717(2) 0.035(2) 0.620(5) Uiso D . P 1 1
C30 C 0.1523(6) 0.1508(6) 0.7368(2) 0.035(2) 0.620(5) Uiso D . P 1 1
C31 C 0.1005(5) 0.2259(5) 0.7756(3) 0.037(2) 0.620(5) Uiso D . P 1 1
C32 C 0.1046(6) 0.2613(7) 0.8539(3) 0.032(3) 0.620(5) Uiso D . P 1 1
C33 C 0.1692(8) 0.2211(8) 0.8902(3) 0.041(3) 0.620(5) Uiso D . P 1 1
C34 C 0.2171(7) 0.1453(6) 0.8473(3) 0.034(3) 0.620(5) Uiso D . P 1 1
C35 C 0.1818(6) 0.2584(6) 0.9738(4) 0.029(2) 0.620(5) Uiso D . P 1 1
C36 C 0.1639(10) 0.1695(8) 0.9993(8) 0.064(4) 0.620(5) Uiso D . P 1 1
C37 C 0.2871(7) 0.3071(10) 0.9974(9) 0.077(5) 0.620(5) Uiso D . P 1 1
C38 C 0.1171(9) 0.3359(9) 1.0150(8) 0.065(4) 0.620(5) Uiso D . P 1 1
C39 C 0.0454(6) 0.2696(6) 0.7333(4) 0.033(2) 0.620(5) Uiso D . P 1 1
C40 C 0.0228(5) 0.4312(6) 0.8231(3) 0.031(3) 0.620(5) Uiso D . P 1 1
C41 C 0.0073(6) 0.3522(5) 0.7524(3) 0.032(2) 0.620(5) Uiso D . P 1 1
C42 C -0.0455(5) 0.3874(5) 0.6990(2) 0.027(2) 0.620(5) Uiso D . P 1 1
C43 C -0.0460(6) 0.3357(5) 0.6227(3) 0.031(2) 0.620(5) Uiso D . P 1 1
C44 C -0.0929(5) 0.3645(5) 0.5723(2) 0.028(2) 0.620(5) Uiso D . P 1 1
C45 C -0.1485(7) 0.4453(6) 0.5962(3) 0.028(2) 0.620(5) Uiso D . P 1 1
C46 C -0.1509(8) 0.4967(7) 0.6738(3) 0.026(3) 0.620(5) Uiso D . P 1 1
C47 C -0.0978(7) 0.4665(6) 0.7202(3) 0.033(3) 0.620(5) Uiso D . P 1 1
C48 C -0.2004(8) 0.5916(7) 0.6999(5) 0.039(4) 0.620(5) Uiso D . P 1 1
C49 C -0.2923(11) 0.5612(15) 0.7318(10) 0.127(8) 0.620(5) Uiso D . P 1 1
C50 C -0.2300(13) 0.6339(14) 0.6423(8) 0.110(6) 0.620(5) Uiso D . P 1 1
C51 C -0.1381(10) 0.6766(11) 0.7620(7) 0.080(4) 0.620(5) Uiso D . P 1 1
C52 C -0.0852(6) 0.3068(6) 0.4944(3) 0.033(2) 0.620(5) Uiso D . P 1 1
C53 C -0.1104(5) 0.4263(4) 0.4377(2) 0.0402 1.0000 Uani D . . . .
C54 C -0.0950(7) 0.3303(4) 0.4374(3) 0.036(2) 0.620(5) Uiso D . P 1 1
C55 C -0.0834(4) 0.2606(4) 0.3589(2) 0.027(2) 0.620(5) Uiso D . P 1 1
C56 C -0.0346(4) 0.1773(4) 0.3462(2) 0.028(2) 0.620(5) Uiso D . P 1 1
C57 C -0.0247(4) 0.1107(4) 0.2765(3) 0.034(2) 0.620(5) Uiso D . P 1 1
C58 C -0.0677(5) 0.1221(5) 0.2135(2) 0.038(3) 0.620(5) Uiso D . P 1 1
C59 C -0.1179(5) 0.2064(5) 0.2256(3) 0.039(3) 0.620(5) Uiso D . P 1 1
C60 C -0.1218(5) 0.2710(4) 0.2969(3) 0.034(2) 0.620(5) Uiso D . P 1 1
C61 C -0.1639(4) 0.2217(4) 0.1592(3) 0.0479 1.0000 Uani D . . . .
C62 C -0.1110(10) 0.3222(8) 0.1604(9) 0.096(5) 0.620(5) Uiso D . P 1 1
C63 C -0.2703(6) 0.2334(10) 0.1696(8) 0.077(4) 0.620(5) Uiso D . P 1 1
C64 C -0.1583(11) 0.1424(10) 0.0827(6) 0.117(7) 0.620(5) Uiso D . P 1 1
C65 C 0.0323(6) 0.0297(6) 0.2703(4) 0.036(2) 0.620(5) Uiso D . P 1 1
C66 C -0.2601(5) -0.2173(5) 0.4919(5) 0.0980 0.5000 Uani D U . . .
C67 C -0.2061(6) -0.2869(6) 0.4634(6) 0.0980 0.5000 Uani D U . . .
C68 C -0.2039(6) -0.3256(6) 0.3899(6) 0.0948 0.5000 Uani D U . . .
C69 C -0.2579(7) -0.2975(6) 0.3468(5) 0.0957 0.5000 Uani D U . . .
C70 C -0.3155(6) -0.2284(6) 0.3777(4) 0.0850 0.5000 Uani D U . . .
C71 C -0.3186(5) -0.1889(6) 0.4490(4) 0.0927 0.5000 Uani D U . . .
C72 C -0.3823(5) -0.1147(5) 0.4818(3) 0.0977 0.5000 Uani D U . . .
C73 C -0.4419(5) -0.0815(6) 0.4351(3) 0.0920 0.5000 Uani D U . . .
C74 C -0.4412(6) -0.1198(6) 0.3632(4) 0.0923 0.5000 Uani D U . . .
C75 C -0.5079(8) 0.1049(8) 0.6925(10) 0.1123 0.5000 Uani D U . . .
C76 C -0.4468(5) 0.0339(5) 0.6645(4) 0.1091 1.0000 Uani D U . . .
C77 C -0.3892(6) 0.0037(7) 0.7071(4) 0.1060 0.5000 Uani D . . . .
C78 C -0.3319(6) -0.0636(7) 0.6780(4) 0.0991 0.5000 Uani D U . . .
C79 C -0.3272(5) -0.0983(6) 0.6054(4) 0.1067 0.5000 Uani D U . . .
C80 C -0.3848(5) -0.0719(6) 0.5617(3) 0.0989 0.5000 Uani D U . . .
C81 C -0.4443(4) -0.0056(5) 0.5928(3) 0.1079 1.0000 Uani D U . . .
C82 C -0.5024(5) -0.0152(7) 0.4642(4) 0.0920 0.5000 Uani D U . . .
C501 C 0.1083(9) 0.0081(12) 0.1543(6) 0.050(6) 0.380(5) Uiso D . P 1 2
C502 C 0.0688(10) 0.0076(9) 0.2204(6) 0.042(5) 0.380(5) Uiso D . P 1 2
C503 C 0.1534(5) -0.1205(5) 0.2477(4) 0.040(4) 0.380(5) Uiso D . P 1 2
C504 C 0.1876(5) -0.1381(6) 0.3080(4) 0.044(4) 0.380(5) Uiso D . P 1 2
C505 C 0.2547(5) -0.2047(5) 0.3032(3) 0.032(4) 0.380(5) Uiso D . P 1 2
C506 C 0.2837(6) -0.2519(6) 0.2340(4) 0.045(5) 0.380(5) Uiso D . P 1 2
C507 C 0.2532(6) -0.2389(6) 0.1710(4) 0.035(4) 0.380(5) Uiso D . P 1 2
C508 C 0.1850(6) -0.1709(7) 0.1766(4) 0.053(6) 0.380(5) Uiso D . P 1 2
C509 C 0.2922(8) -0.2966(8) 0.0968(7) 0.023(3) 0.380(5) Uiso D . P 1 2
C510 C 0.3597(17) -0.2195(19) 0.0772(18) 0.123(9) 0.380(5) Uiso D . P 1 2
C511 C 0.2157(16) -0.3497(17) 0.0321(12) 0.087(9) 0.380(5) Uiso D . P 1 2
C512 C 0.3517(17) -0.3755(16) 0.1038(15) 0.089(7) 0.380(5) Uiso D . P 1 2
C513 C 0.2662(13) -0.1769(11) 0.4388(5) 0.051(5) 0.380(5) Uiso D . P 1 2
C515 C 0.2897(9) -0.2219(12) 0.3718(4) 0.045(4) 0.380(5) Uiso D . P 1 2
C516 C 0.2995(6) -0.1773(6) 0.5102(4) 0.031(4) 0.380(5) Uiso D . P 1 2
C517 C 0.2802(6) -0.0996(6) 0.5721(5) 0.048(5) 0.380(5) Uiso D . P 1 2
C518 C 0.3088(6) -0.0918(6) 0.6435(4) 0.038(4) 0.380(5) Uiso D . P 1 2
C519 C 0.3574(6) -0.1669(7) 0.6479(5) 0.043(5) 0.380(5) Uiso D . P 1 2
C520 C 0.3805(6) -0.2466(6) 0.5891(6) 0.025(5) 0.380(5) Uiso D . P 1 2
C521 C 0.3499(7) -0.2543(6) 0.5167(5) 0.038(5) 0.380(5) Uiso D . P 1 2
C523 C 0.5387(6) -0.3041(12) 0.5796(8) 0.043(4) 0.380(5) Uiso D . P 1 2
C524 C 0.3945(11) -0.4352(7) 0.5479(7) 0.050(5) 0.380(5) Uiso D . P 1 2
C525 C 0.4356(11) -0.3189(12) 0.6770(5) 0.047(5) 0.380(5) Uiso D . P 1 2
C526 C 0.2096(11) 0.0419(9) 0.7077(5) 0.039(4) 0.380(5) Uiso D . P 1 2
C527 C 0.3586(10) 0.0212(8) 0.7679(5) 0.021(3) 0.380(5) Uiso D . P 1 2
C528 C 0.2843(8) -0.0050(11) 0.7101(5) 0.063(6) 0.380(5) Uiso D . P 1 2
C529 C 0.1712(9) 0.1220(8) 0.7650(4) 0.034(4) 0.380(5) Uiso D . P 1 2
C530 C 0.1212(12) 0.1845(9) 0.7431(3) 0.045(5) 0.380(5) Uiso D . P 1 2
C531 C 0.0857(8) 0.2675(7) 0.7935(3) 0.032(4) 0.380(5) Uiso D . P 1 2
C532 C 0.1050(12) 0.2832(9) 0.8663(4) 0.053(7) 0.380(5) Uiso D . P 1 2
C533 C 0.1489(13) 0.2211(10) 0.8928(4) 0.030(4) 0.380(5) Uiso D . P 1 2
C534 C 0.1859(12) 0.1377(9) 0.8411(5) 0.029(4) 0.380(5) Uiso D . P 1 2
C535 C 0.1504(10) 0.2367(9) 0.9739(6) 0.024(3) 0.380(5) Uiso D . P 1 2
C536 C 0.1286(15) 0.1455(11) 0.9964(12) 0.059(6) 0.380(5) Uiso D . P 1 2
C537 C 0.2529(10) 0.2886(14) 1.0063(12) 0.065(6) 0.380(5) Uiso D . P 1 2
C538 C 0.0799(12) 0.3102(12) 1.0099(11) 0.052(5) 0.380(5) Uiso D . P 1 2
C539 C 0.0003(11) 0.3147(10) 0.6987(5) 0.039(4) 0.380(5) Uiso D . P 1 2
C540 C -0.0037(8) 0.4086(8) 0.8276(5) 0.019(3) 0.380(5) Uiso D . P 1 2
C541 C 0.0250(11) 0.3303(9) 0.7662(4) 0.040(4) 0.380(5) Uiso D . P 1 2
C542 C -0.0551(8) 0.3653(8) 0.6618(4) 0.033(4) 0.380(5) Uiso D . P 1 2
C543 C -0.0525(11) 0.3356(9) 0.5865(4) 0.043(4) 0.380(5) Uiso D . P 1 2
C544 C -0.0969(7) 0.3837(6) 0.5459(3) 0.027(3) 0.380(5) Uiso D . P 1 2
C545 C -0.1391(12) 0.4654(9) 0.5865(4) 0.038(5) 0.380(5) Uiso D . P 1 2
C546 C -0.1463(16) 0.4990(12) 0.6614(4) 0.038(7) 0.380(5) Uiso D . P 1 2
C547 C -0.1060(11) 0.4456(10) 0.7015(4) 0.045(5) 0.380(5) Uiso D . P 1 2
C548 C -0.2108(10) 0.5811(11) 0.7039(8) 0.027(5) 0.380(5) Uiso D . P 1 2
C549 C -0.2454(18) 0.593(2) 0.7797(9) 0.090(8) 0.380(5) Uiso D . P 1 2
C550 C -0.2990(13) 0.5735(17) 0.6531(10) 0.066(6) 0.380(5) Uiso D . P 1 2
C551 C -0.1433(15) 0.6775(19) 0.7122(13) 0.097(9) 0.380(5) Uiso D . P 1 2
C552 C -0.0798(10) 0.2527(10) 0.4222(5) 0.037(4) 0.380(5) Uiso D . P 1 2
C554 C -0.0914(12) 0.3480(5) 0.4625(3) 0.051(5) 0.380(5) Uiso D . P 1 2
C555 C -0.0738(6) 0.2062(6) 0.3429(4) 0.038(4) 0.380(5) Uiso D . P 1 2
C556 C -0.0152(6) 0.1324(6) 0.3186(4) 0.035(4) 0.380(5) Uiso D . P 1 2
C557 C -0.0009(5) 0.0848(6) 0.2439(4) 0.029(3) 0.380(5) Uiso D . P 1 2
C558 C -0.0497(7) 0.1163(7) 0.1963(4) 0.053(6) 0.380(5) Uiso D . P 1 2
C559 C -0.1107(6) 0.1882(7) 0.2156(5) 0.037(5) 0.380(5) Uiso D . P 1 2
C560 C -0.1244(6) 0.2361(6) 0.2919(5) 0.039(4) 0.380(5) Uiso D . P 1 2
C562 C -0.0826(13) 0.2358(18) 0.1115(12) 0.094(9) 0.380(5) Uiso D . P 1 2
C563 C -0.2143(17) 0.3156(13) 0.1815(16) 0.131(13) 0.380(5) Uiso D . P 1 2
C564 C -0.2375(14) 0.1318(14) 0.1111(12) 0.100(9) 0.380(5) Uiso D . P 1 2
C565 C 0.0880(10) -0.0453(10) 0.2605(6) 0.041(4) 0.380(5) Uiso D . P 1 2
B1 B -0.0189(14) -0.0004(15) 0.5039(11) 0.1292 0.5000 Uani D U . . .
H41 H 0.1358 -0.0677 0.3322 0.0362 0.620(5) Uiso R . P 1 1
H61 H 0.2862 -0.3011 0.2375 0.0325 0.620(5) Uiso R . P 1 1
H81 H 0.1602 -0.1672 0.1152 0.0540 0.620(5) Uiso R . P 1 1
H101 H 0.3516 -0.3020 0.0168 0.0970 0.620(5) Uiso R . P 1 1
H102 H 0.3851 -0.2225 0.0948 0.0970 0.620(5) Uiso R . P 1 1
H103 H 0.2973 -0.2098 0.0502 0.0970 0.620(5) Uiso R . P 1 1
H111 H 0.1917 -0.4094 -0.0076 0.0946 0.620(5) Uiso R . P 1 1
H112 H 0.1288 -0.4023 0.0578 0.0946 0.620(5) Uiso R . P 1 1
H113 H 0.1411 -0.3151 0.0285 0.0946 0.620(5) Uiso R . P 1 1
H121 H 0.3285 -0.4423 0.0550 0.0952 0.620(5) Uiso R . P 1 1
H122 H 0.3645 -0.3723 0.1353 0.0952 0.620(5) Uiso R . P 1 1
H123 H 0.2667 -0.4431 0.1197 0.0952 0.620(5) Uiso R . P 1 1
H131 H 0.1913 -0.1502 0.4052 0.0267 0.620(5) Uiso R . P 1 1
H171 H 0.2409 -0.0840 0.5162 0.0320 0.620(5) Uiso R . P 1 1
H191 H 0.3436 -0.1669 0.6792 0.0242 0.620(5) Uiso R . P 1 1
H211 H 0.3918 -0.3149 0.4660 0.0336 0.620(5) Uiso R . P 1 1
H231 H 0.5531 -0.3949 0.5613 0.0619 0.620(5) Uiso R . P 1 1
H232 H 0.5593 -0.2898 0.5550 0.0619 0.620(5) Uiso R . P 1 1
H233 H 0.4926 -0.3815 0.4985 0.0619 0.620(5) Uiso R . P 1 1
H241 H 0.3985 -0.4700 0.5934 0.0717 0.620(5) Uiso R . P 1 1
H242 H 0.3113 -0.4102 0.6096 0.0717 0.620(5) Uiso R . P 1 1
H243 H 0.3432 -0.4526 0.5300 0.0717 0.620(5) Uiso R . P 1 1
H251 H 0.5080 -0.3396 0.6846 0.0831 0.620(5) Uiso R . P 1 1
H252 H 0.4235 -0.2773 0.7089 0.0831 0.620(5) Uiso R . P 1 1
H253 H 0.5180 -0.2296 0.6875 0.0831 0.620(5) Uiso R . P 1 1
H261 H 0.1932 -0.0073 0.6341 0.0376 0.620(5) Uiso R . P 1 1
H301 H 0.1475 0.1280 0.6845 0.0315 0.620(5) Uiso R . P 1 1
H321 H 0.0672 0.3113 0.8809 0.0314 0.620(5) Uiso R . P 1 1
H341 H 0.2596 0.1186 0.8719 0.0318 0.620(5) Uiso R . P 1 1
H361 H 0.1702 0.1935 1.0517 0.0651 0.620(5) Uiso R . P 1 1
H362 H 0.2120 0.1278 0.9802 0.0651 0.620(5) Uiso R . P 1 1
H363 H 0.1016 0.1317 0.9818 0.0651 0.620(5) Uiso R . P 1 1
H371 H 0.2970 0.3292 1.0496 0.1090 0.620(5) Uiso R . P 1 1
H372 H 0.3319 0.2626 0.9753 0.1090 0.620(5) Uiso R . P 1 1
H373 H 0.2963 0.3637 0.9829 0.1090 0.620(5) Uiso R . P 1 1
H381 H 0.1269 0.3528 1.0667 0.0586 0.620(5) Uiso R . P 1 1
H382 H 0.0525 0.3043 0.9986 0.0586 0.620(5) Uiso R . P 1 1
H383 H 0.1285 0.3955 1.0042 0.0586 0.620(5) Uiso R . P 1 1
H391 H 0.0312 0.2278 0.6828 0.0297 0.620(5) Uiso R . P 1 1
H431 H -0.0113 0.2799 0.6050 0.0321 0.620(5) Uiso R . P 1 1
H451 H -0.1858 0.4615 0.5617 0.0221 0.620(5) Uiso R . P 1 1
H471 H -0.0992 0.5016 0.7718 0.0366 0.620(5) Uiso R . P 1 1
H491 H -0.3258 0.6178 0.7501 0.1250 0.620(5) Uiso R . P 1 1
H492 H -0.2735 0.5418 0.7713 0.1250 0.620(5) Uiso R . P 1 1
H493 H -0.3334 0.5068 0.6959 0.1250 0.620(5) Uiso R . P 1 1
H501 H -0.2613 0.6911 0.6656 0.1404 0.620(5) Uiso R . P 1 1
H502 H -0.1749 0.6529 0.6204 0.1404 0.620(5) Uiso R . P 1 1
H503 H -0.2736 0.5836 0.6053 0.1404 0.620(5) Uiso R . P 1 1
H511 H -0.1695 0.7348 0.7804 0.0841 0.620(5) Uiso R . P 1 1
H512 H -0.1234 0.6548 0.8011 0.0841 0.620(5) Uiso R . P 1 1
H513 H -0.0800 0.6924 0.7420 0.0841 0.620(5) Uiso R . P 1 1
H521 H -0.0703 0.2406 0.4839 0.0277 0.620(5) Uiso R . P 1 1
H561 H -0.0068 0.1666 0.3872 0.0234 0.620(5) Uiso R . P 1 1
H581 H -0.0620 0.0754 0.1652 0.0382 0.620(5) Uiso R . P 1 1
H601 H -0.1554 0.3271 0.3044 0.0334 0.620(5) Uiso R . P 1 1
H621 H -0.1351 0.3385 0.1208 0.1264 0.620(5) Uiso R . P 1 1
H622 H -0.1186 0.3743 0.2059 0.1264 0.620(5) Uiso R . P 1 1
H623 H -0.0444 0.3156 0.1562 0.1264 0.620(5) Uiso R . P 1 1
H631 H -0.3001 0.2438 0.1291 0.0813 0.620(5) Uiso R . P 1 1
H632 H -0.2714 0.2909 0.2133 0.0813 0.620(5) Uiso R . P 1 1
H633 H -0.3045 0.1758 0.1754 0.0813 0.620(5) Uiso R . P 1 1
H641 H -0.1895 0.1641 0.0484 0.1271 0.620(5) Uiso R . P 1 1
H642 H -0.1917 0.0794 0.0802 0.1271 0.620(5) Uiso R . P 1 1
H643 H -0.0934 0.1351 0.0710 0.1271 0.620(5) Uiso R . P 1 1
H651 H 0.0405 0.0167 0.3143 0.0370 0.620(5) Uiso R . P 1 1
H751 H -0.5151 0.1376 0.7436 0.1658 0.5000 Uiso R . . . .
H771 H -0.3914 0.0319 0.7592 0.1194 0.5000 Uiso R . . . .
H781 H -0.2927 -0.0843 0.7089 0.1308 0.5000 Uiso R . . . .
H5041 H 0.1631 -0.1051 0.3542 0.0520 0.380(5) Uiso R . P 1 2
H5061 H 0.3286 -0.2979 0.2299 0.0388 0.380(5) Uiso R . P 1 2
H5081 H 0.1618 -0.1592 0.1346 0.0533 0.380(5) Uiso R . P 1 2
H5101 H 0.3881 -0.2503 0.0323 0.1086 0.380(5) Uiso R . P 1 2
H5102 H 0.4088 -0.1930 0.1167 0.1086 0.380(5) Uiso R . P 1 2
H5103 H 0.3275 -0.1666 0.0741 0.1086 0.380(5) Uiso R . P 1 2
H5111 H 0.2496 -0.3824 -0.0094 0.1360 0.380(5) Uiso R . P 1 2
H5112 H 0.1688 -0.3979 0.0399 0.1360 0.380(5) Uiso R . P 1 2
H5113 H 0.1844 -0.2995 0.0235 0.1360 0.380(5) Uiso R . P 1 2
H5121 H 0.3770 -0.4104 0.0583 0.0999 0.380(5) Uiso R . P 1 2
H5122 H 0.4033 -0.3449 0.1410 0.0999 0.380(5) Uiso R . P 1 2
H5123 H 0.3091 -0.4217 0.1172 0.0999 0.380(5) Uiso R . P 1 2
H5131 H 0.2156 -0.1376 0.4410 0.0349 0.380(5) Uiso R . P 1 2
H5171 H 0.2458 -0.0495 0.5663 0.0440 0.380(5) Uiso R . P 1 2
H5191 H 0.3778 -0.1631 0.6958 0.0374 0.380(5) Uiso R . P 1 2
H5211 H 0.3623 -0.3085 0.4740 0.0368 0.380(5) Uiso R . P 1 2
H5231 H 0.5744 -0.3538 0.5845 0.0361 0.380(5) Uiso R . P 1 2
H5232 H 0.5676 -0.2393 0.6124 0.0361 0.380(5) Uiso R . P 1 2
H5233 H 0.5388 -0.3064 0.5304 0.0361 0.380(5) Uiso R . P 1 2
H5241 H 0.4340 -0.4791 0.5576 0.0422 0.380(5) Uiso R . P 1 2
H5242 H 0.3303 -0.4504 0.5595 0.0422 0.380(5) Uiso R . P 1 2
H5243 H 0.3943 -0.4440 0.4973 0.0422 0.380(5) Uiso R . P 1 2
H5251 H 0.4696 -0.3688 0.6836 0.0429 0.380(5) Uiso R . P 1 2
H5252 H 0.4674 -0.2538 0.7071 0.0429 0.380(5) Uiso R . P 1 2
H5253 H 0.3713 -0.3275 0.6905 0.0429 0.380(5) Uiso R . P 1 2
H5261 H 0.1773 0.0212 0.6600 0.0371 0.380(5) Uiso R . P 1 2
H5301 H 0.1120 0.1719 0.6919 0.0447 0.380(5) Uiso R . P 1 2
H5321 H 0.0836 0.3406 0.9015 0.0645 0.380(5) Uiso R . P 1 2
H5341 H 0.2213 0.0954 0.8565 0.0174 0.380(5) Uiso R . P 1 2
H5361 H 0.1317 0.1681 1.0487 0.0496 0.380(5) Uiso R . P 1 2
H5362 H 0.1769 0.1034 0.9785 0.0496 0.380(5) Uiso R . P 1 2
H5363 H 0.0666 0.1084 0.9765 0.0496 0.380(5) Uiso R . P 1 2
H5371 H 0.2582 0.3022 1.0577 0.0577 0.380(5) Uiso R . P 1 2
H5372 H 0.3012 0.2493 0.9834 0.0577 0.380(5) Uiso R . P 1 2
H5373 H 0.2615 0.3504 0.9983 0.0577 0.380(5) Uiso R . P 1 2
H5381 H 0.0797 0.3227 1.0611 0.0622 0.380(5) Uiso R . P 1 2
H5382 H 0.0956 0.3722 1.0030 0.0622 0.380(5) Uiso R . P 1 2
H5383 H 0.0178 0.2785 0.9863 0.0622 0.380(5) Uiso R . P 1 2
H5391 H 0.0199 0.2550 0.6651 0.0374 0.380(5) Uiso R . P 1 2
H5431 H -0.0174 0.2822 0.5617 0.0371 0.380(5) Uiso R . P 1 2
H5451 H -0.1675 0.5003 0.5600 0.0353 0.380(5) Uiso R . P 1 2
H5471 H -0.1123 0.4631 0.7528 0.0465 0.380(5) Uiso R . P 1 2
H5491 H -0.2821 0.6474 0.7945 0.0921 0.380(5) Uiso R . P 1 2
H5492 H -0.1910 0.6073 0.8140 0.0921 0.380(5) Uiso R . P 1 2
H5493 H -0.2846 0.5331 0.7780 0.0921 0.380(5) Uiso R . P 1 2
H5501 H -0.3361 0.6250 0.6781 0.0757 0.380(5) Uiso R . P 1 2
H5502 H -0.3377 0.5095 0.6397 0.0757 0.380(5) Uiso R . P 1 2
H5503 H -0.2776 0.5828 0.6100 0.0757 0.380(5) Uiso R . P 1 2
H5511 H -0.1715 0.7367 0.7362 0.1612 0.380(5) Uiso R . P 1 2
H5512 H -0.0859 0.6790 0.7401 0.1612 0.380(5) Uiso R . P 1 2
H5513 H -0.1281 0.6744 0.6643 0.1612 0.380(5) Uiso R . P 1 2
H5521 H -0.0774 0.2097 0.4493 0.0357 0.380(5) Uiso R . P 1 2
H5561 H 0.0161 0.1128 0.3541 0.0265 0.380(5) Uiso R . P 1 2
H5581 H -0.0393 0.0860 0.1455 0.0631 0.380(5) Uiso R . P 1 2
H5601 H -0.1665 0.2856 0.3080 0.0274 0.380(5) Uiso R . P 1 2
H5621 H -0.1089 0.2571 0.0752 0.1126 0.380(5) Uiso R . P 1 2
H5622 H -0.0379 0.2892 0.1450 0.1126 0.380(5) Uiso R . P 1 2
H5623 H -0.0504 0.1792 0.0883 0.1126 0.380(5) Uiso R . P 1 2
H5631 H -0.2393 0.3230 0.1383 0.0977 0.380(5) Uiso R . P 1 2
H5632 H -0.2664 0.2983 0.2069 0.0977 0.380(5) Uiso R . P 1 2
H5633 H -0.1772 0.3773 0.2127 0.0977 0.380(5) Uiso R . P 1 2
H5641 H -0.2725 0.1460 0.0744 0.0942 0.380(5) Uiso R . P 1 2
H5642 H -0.2816 0.1057 0.1381 0.0942 0.380(5) Uiso R . P 1 2
H5643 H -0.1963 0.0834 0.0882 0.0942 0.380(5) Uiso R . P 1 2
H5651 H 0.0569 -0.0303 0.3051 0.0448 0.380(5) Uiso R . P 1 2
H761 H -0.4070 0.0155 0.6963 0.1268 0.5000 Uiso R . . . .
H811 H -0.4033 -0.0551 0.5721 0.1523 0.5000 Uiso R . . . .
H762 H -0.4883 0.0827 0.6856 0.1268 0.5000 Uiso R . . . .
H671 H -0.1662 -0.3073 0.4940 0.1252 0.5000 Uiso R . . . .
H681 H -0.1623 -0.3742 0.3686 0.1582 0.5000 Uiso R . . . .
H691 H -0.2569 -0.3262 0.2947 0.1163 0.5000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C -0.0001 0.0005 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B -0.0001 0.0002 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0005 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0017 0.0018 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0038 0.0031 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 2_556 F1 B1 . 3.5(12) yes
F3 2_556 F2 F4 2_556 114.7(15) yes
F3 2_556 F2 B1 2_556 62.6(11) yes
F4 2_556 F2 B1 2_556 57.8(12) yes
F3 2_556 F2 B1 . 55.2(12) yes
F4 2_556 F2 B1 . 59.5(12) yes
B1 2_556 F2 B1 . 23.5(16) yes
F2 2_556 F3 F4 2_556 116.7(13) yes
F2 2_556 F3 B1 2_556 59.4(16) yes
F4 2_556 F3 B1 2_556 63.5(15) yes
F2 2_556 F3 B1 . 59.4(9) yes
F4 2_556 F3 B1 . 57.3(10) yes
B1 2_556 F3 B1 . 22.5(17) yes
F2 2_556 F4 F3 2_556 121.7(15) yes
F2 2_556 F4 B1 2_556 59.5(13) yes
F3 2_556 F4 B1 2_556 68.6(12) yes
F2 2_556 F4 B1 . 64.0(13) yes
F3 2_556 F4 B1 . 57.8(12) yes
B1 2_556 F4 B1 . 24.6(15) yes
C66 . O1 C79 . 116.83(7) yes
C70 . O2 C74 . 117.22(6) yes
O3 2_456 O3 C73 2_456 121.8(8) yes
O3 2_456 O3 C81 . 110.7(4) yes
C73 2_456 O3 C81 . 126.6(6) yes
O3 2_456 O3 C82 . 6.5(4) yes
C73 2_456 O3 C82 . 115.6(7) yes
C81 . O3 C82 . 117.15(7) yes
N1 . C1 C2 . 172.68(10) yes
C1 . C2 C3 . 109.47(5) yes
C1 . C2 C65 . 124.6(5) yes
C3 . C2 C65 . 125.3(4) yes
C2 . C3 C4 . 120.24(4) yes
C2 . C3 C8 . 124.16(4) yes
C4 . C3 C8 . 115.55(4) yes
C3 . C4 C5 . 122.42(4) yes
C3 . C4 H41 . 118.8 no
C5 . C4 H41 . 118.8 no
C4 . C5 C6 . 120.57(4) yes
C4 . C5 C13 . 117.25(4) yes
C6 . C5 C13 . 122.16(4) yes
C5 . C6 C7 . 117.54(5) yes
C5 . C6 H61 . 120.8 no
C7 . C6 H61 . 121.7 no
C6 . C7 C8 . 118.06(5) yes
C6 . C7 C9 . 121.3(5) yes
C8 . C7 C9 . 120.6(5) yes
C7 . C8 C3 . 125.81(5) yes
C7 . C8 H81 . 117.3 no
C3 . C8 H81 . 116.8 no
C7 . C9 C10 . 109.4(9) yes
C7 . C9 C11 . 108.4(8) yes
C10 . C9 C11 . 107.77(7) yes
C7 . C9 C12 . 115.4(9) yes
C10 . C9 C12 . 107.78(7) yes
C11 . C9 C12 . 107.75(7) yes
C9 . C10 H101 . 109.2 no
C9 . C10 H102 . 111.4 no
H101 . C10 H102 . 109.5 no
C9 . C10 H103 . 107.7 no
H101 . C10 H103 . 109.5 no
H102 . C10 H103 . 109.5 no
C9 . C11 H111 . 110.2 no
C9 . C11 H112 . 107.3 no
H111 . C11 H112 . 109.5 no
C9 . C11 H113 . 110.9 no
H111 . C11 H113 . 109.5 no
H112 . C11 H113 . 109.5 no
C9 . C12 H121 . 109.6 no
C9 . C12 H122 . 107.9 no
H121 . C12 H122 . 109.5 no
C9 . C12 H123 . 110.9 no
H121 . C12 H123 . 109.5 no
H122 . C12 H123 . 109.5 no
C5 . C13 C15 . 130.7(5) yes
C5 . C13 H131 . 114.8 no
C15 . C13 H131 . 114.4 no
N2 . C14 C15 . 172.68(10) yes
N502 . C14 C515 . 172.67(10) yes
C14 . C15 C13 . 127.4(4) yes
C14 . C15 C16 . 109.46(5) yes
C13 . C15 C16 . 123.0(4) yes
C15 . C16 C17 . 120.25(4) yes
C15 . C16 C21 . 124.17(4) yes
C17 . C16 C21 . 115.56(4) yes
C16 . C17 C18 . 122.41(4) yes
C16 . C17 H171 . 118.8 no
C18 . C17 H171 . 118.8 no
C17 . C18 C19 . 120.57(4) yes
C17 . C18 C26 . 117.26(4) yes
C19 . C18 C26 . 122.16(4) yes
C18 . C19 C20 . 117.55(4) yes
C18 . C19 H191 . 120.8 no
C20 . C19 H191 . 121.7 no
C19 . C20 C21 . 118.06(4) yes
C19 . C20 C22 . 119.8(3) yes
C21 . C20 C22 . 122.2(3) yes
C20 . C21 C16 . 125.82(4) yes
C20 . C21 H211 . 117.3 no
C16 . C21 H211 . 116.8 no
C20 . C22 C23 . 108.3(5) yes
C20 . C22 C24 . 107.3(6) yes
C23 . C22 C24 . 107.77(7) yes
C20 . C22 C25 . 117.7(6) yes
C23 . C22 C25 . 107.75(7) yes
C24 . C22 C25 . 107.76(7) yes
C520 . C22 C523 . 107.7(7) yes
C520 . C22 C524 . 116.3(8) yes
C523 . C22 C524 . 107.76(7) yes
C520 . C22 C525 . 109.2(8) yes
C523 . C22 C525 . 107.78(7) yes
C524 . C22 C525 . 107.77(7) yes
C22 . C23 H231 . 110.1 no
C22 . C23 H232 . 109.5 no
H231 . C23 H232 . 109.5 no
C22 . C23 H233 . 108.8 no
H231 . C23 H233 . 109.5 no
H232 . C23 H233 . 109.5 no
C22 . C24 H241 . 108.8 no
C22 . C24 H242 . 109.2 no
H241 . C24 H242 . 109.5 no
C22 . C24 H243 . 110.4 no
H241 . C24 H243 . 109.5 no
H242 . C24 H243 . 109.5 no
C22 . C25 H251 . 110.2 no
C22 . C25 H252 . 109.9 no
H251 . C25 H252 . 109.5 no
C22 . C25 H253 . 108.3 no
H251 . C25 H253 . 109.5 no
H252 . C25 H253 . 109.5 no
C18 . C26 C28 . 130.5(5) yes
C18 . C26 H261 . 115.2 no
C28 . C26 H261 . 114.4 no
N3 . C27 C28 . 172.66(10) yes
C27 . C28 C26 . 126.5(5) yes
C27 . C28 C29 . 109.48(5) yes
C26 . C28 C29 . 124.0(5) yes
C28 . C29 C30 . 120.26(4) yes
C28 . C29 C34 . 124.19(4) yes
C30 . C29 C34 . 115.53(4) yes
C29 . C30 C31 . 122.38(5) yes
C29 . C30 H301 . 118.9 no
C31 . C30 H301 . 118.7 no
C30 . C31 C32 . 120.54(4) yes
C30 . C31 C39 . 117.25(4) yes
C32 . C31 C39 . 122.16(4) yes
C31 . C32 C33 . 117.51(5) yes
C31 . C32 H321 . 120.9 no
C33 . C32 H321 . 121.5 no
C32 . C33 C34 . 118.02(5) yes
C32 . C33 C35 . 121.0(4) yes
C34 . C33 C35 . 120.9(4) yes
C33 . C34 C29 . 125.77(5) yes
C33 . C34 H341 . 117.5 no
C29 . C34 H341 . 116.7 no
C33 . C35 C36 . 110.1(8) yes
C33 . C35 C37 . 107.5(8) yes
C36 . C35 C37 . 107.76(7) yes
C33 . C35 C38 . 115.7(7) yes
C36 . C35 C38 . 107.77(7) yes
C37 . C35 C38 . 107.76(7) yes
C35 . C36 H361 . 109.6 no
C35 . C36 H362 . 106.9 no
H361 . C36 H362 . 109.5 no
C35 . C36 H363 . 111.8 no
H361 . C36 H363 . 109.5 no
H362 . C36 H363 . 109.5 no
C35 . C37 H371 . 108.8 no
C35 . C37 H372 . 112.8 no
H371 . C37 H372 . 109.5 no
C35 . C37 H373 . 106.7 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 109.5 no
C35 . C38 H381 . 110.6 no
C35 . C38 H382 . 106.0 no
H381 . C38 H382 . 109.5 no
C35 . C38 H383 . 111.8 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
C31 . C39 C41 . 132.1(5) yes
C31 . C39 H391 . 114.1 no
C41 . C39 H391 . 113.7 no
N4 . C40 C41 . 172.66(10) yes
C40 . C41 C39 . 125.1(5) yes
C40 . C41 C42 . 109.48(5) yes
C39 . C41 C42 . 124.6(4) yes
C41 . C42 C43 . 120.24(4) yes
C41 . C42 C47 . 124.18(4) yes
C43 . C42 C47 . 115.54(4) yes
C42 . C43 C44 . 122.39(5) yes
C42 . C43 H431 . 119.0 no
C44 . C43 H431 . 118.6 no
C43 . C44 C45 . 120.56(4) yes
C43 . C44 C52 . 117.25(4) yes
C45 . C44 C52 . 122.17(4) yes
C44 . C45 C46 . 117.53(5) yes
C44 . C45 H451 . 120.9 no
C46 . C45 H451 . 121.5 no
C45 . C46 C47 . 118.04(5) yes
C45 . C46 C48 . 117.6(5) yes
C47 . C46 C48 . 123.7(5) yes
C46 . C47 C42 . 125.79(5) yes
C46 . C47 H471 . 117.4 no
C42 . C47 H471 . 116.7 no
C46 . C48 C49 . 104.6(11) yes
C46 . C48 C50 . 117.9(10) yes
C49 . C48 C50 . 107.76(7) yes
C46 . C48 C51 . 110.7(9) yes
C49 . C48 C51 . 107.76(7) yes
C50 . C48 C51 . 107.76(7) yes
C48 . C49 H491 . 108.6 no
C48 . C49 H492 . 107.9 no
H491 . C49 H492 . 109.5 no
C48 . C49 H493 . 111.8 no
H491 . C49 H493 . 109.5 no
H492 . C49 H493 . 109.5 no
C48 . C50 H501 . 109.0 no
C48 . C50 H502 . 110.6 no
H501 . C50 H502 . 109.5 no
C48 . C50 H503 . 108.8 no
H501 . C50 H503 . 109.5 no
H502 . C50 H503 . 109.5 no
C48 . C51 H511 . 111.5 no
C48 . C51 H512 . 110.1 no
H511 . C51 H512 . 109.5 no
C48 . C51 H513 . 106.8 no
H511 . C51 H513 . 109.5 no
H512 . C51 H513 . 109.5 no
C44 . C52 C54 . 131.1(5) yes
C44 . C52 H521 . 114.7 no
C54 . C52 H521 . 114.2 no
N5 . C53 C54 . 172.68(10) yes
N505 . C53 C554 . 172.67(10) yes
C53 . C54 C52 . 125.9(4) yes
C53 . C54 C55 . 109.48(5) yes
C52 . C54 C55 . 124.4(4) yes
C54 . C55 C56 . 120.23(4) yes
C54 . C55 C60 . 124.17(4) yes
C56 . C55 C60 . 115.55(4) yes
C55 . C56 C57 . 122.42(4) yes
C55 . C56 H561 . 118.9 no
C57 . C56 H561 . 118.7 no
C56 . C57 C58 . 120.58(4) yes
C56 . C57 C65 . 117.25(4) yes
C58 . C57 C65 . 122.17(4) yes
C57 . C58 C59 . 117.54(5) yes
C57 . C58 H581 . 120.8 no
C59 . C58 H581 . 121.6 no
C58 . C59 C60 . 118.05(4) yes
C58 . C59 C61 . 119.0(4) yes
C60 . C59 C61 . 123.0(4) yes
C55 . C60 C59 . 125.80(5) yes
C55 . C60 H601 . 116.8 no
C59 . C60 H601 . 117.4 no
C59 . C61 C62 . 105.1(7) yes
C59 . C61 C63 . 109.9(7) yes
C62 . C61 C63 . 107.76(7) yes
C59 . C61 C64 . 118.2(8) yes
C62 . C61 C64 . 107.76(7) yes
C63 . C61 C64 . 107.77(7) yes
C559 . C61 C562 . 101.8(11) yes
C559 . C61 C563 . 123.4(12) yes
C562 . C61 C563 . 107.77(7) yes
C559 . C61 C564 . 107.4(11) yes
C562 . C61 C564 . 107.76(7) yes
C563 . C61 C564 . 107.77(7) yes
C61 . C62 H621 . 111.3 no
C61 . C62 H622 . 109.5 no
H621 . C62 H622 . 109.5 no
C61 . C62 H623 . 107.5 no
H621 . C62 H623 . 109.5 no
H622 . C62 H623 . 109.5 no
C61 . C63 H631 . 111.2 no
C61 . C63 H632 . 106.4 no
H631 . C63 H632 . 109.5 no
C61 . C63 H633 . 110.7 no
H631 . C63 H633 . 109.5 no
H632 . C63 H633 . 109.5 no
C61 . C64 H641 . 106.8 no
C61 . C64 H642 . 109.4 no
H641 . C64 H642 . 109.5 no
C61 . C64 H643 . 112.1 no
H641 . C64 H643 . 109.5 no
H642 . C64 H643 . 109.5 no
C57 . C65 C2 . 132.3(5) yes
C57 . C65 H651 . 114.5 no
C2 . C65 H651 . 113.1 no
O1 . C66 C67 . 118.31(11) yes
O1 . C66 C71 . 120.21(7) yes
C67 . C66 C71 . 121.38(6) yes
C66 . C67 C68 . 118.55(6) yes
C66 . C67 H671 . 120.8 no
C68 . C67 H671 . 120.6 no
C67 . C68 C69 . 121.41(6) yes
C67 . C68 H681 . 119.3 no
C69 . C68 H681 . 119.3 no
C68 . C69 C70 . 118.58(6) yes
C68 . C69 H691 . 120.9 no
C70 . C69 H691 . 120.5 no
O2 . C70 C69 . 118.08(9) yes
O2 . C70 C71 . 120.52(6) yes
C69 . C70 C71 . 121.40(6) yes
C66 . C71 C70 . 118.53(5) yes
C66 . C71 C72 . 120.62(5) yes
C70 . C71 C72 . 120.84(5) yes
C71 . C72 C73 . 120.07(5) yes
C71 . C72 C80 . 119.87(5) yes
C73 . C72 C80 . 120.05(5) yes
C72 . C73 O3 2_456 125.3(6) yes
C72 . C73 C74 . 120.85(6) yes
O3 2_456 C73 C74 . 113.5(6) yes
C72 . C73 C82 . 120.84(6) yes
O3 2_456 C73 C82 . 5.4(7) yes
C74 . C73 C82 . 118.22(11) yes
O2 . C74 C75 2_456 107.1(7) yes
O2 . C74 C73 . 120.47(6) yes
C75 2_456 C74 C73 . 132.4(7) yes
C74 2_456 C75 C76 . 111.2(12) yes
C74 2_456 C75 H751 . 124.6 no
C76 . C75 H751 . 124.2 no
C75 . C76 C77 . 123.6(8) yes
C75 . C76 C81 . 117.9(8) yes
C77 . C76 C81 . 118.59(6) yes
C75 . C76 H761 . 120.9 no
C77 . C76 H761 . 2.8 no
C81 . C76 H761 . 121.3 no
C75 . C76 H762 . 2.2 no
C77 . C76 H762 . 121.4 no
C81 . C76 H762 . 120.0 no
H761 . C76 H762 . 118.7 no
C76 . C77 C78 . 121.41(6) yes
C76 . C77 H771 . 118.6 no
C78 . C77 H771 . 120.0 no
C77 . C78 C79 . 118.53(6) yes
C77 . C78 H781 . 120.0 no
C79 . C78 H781 . 121.4 no
O1 . C79 C78 . 118.34(10) yes
O1 . C79 C80 . 120.25(7) yes
C78 . C79 C80 . 121.36(6) yes
C72 . C80 C79 . 120.67(5) yes
C72 . C80 C81 . 120.79(5) yes
C79 . C80 C81 . 118.54(5) yes
O3 . C81 C82 2_456 11.1(6) yes
O3 . C81 C80 . 120.47(6) yes
C82 2_456 C81 C80 . 109.6(6) yes
O3 . C81 C76 . 117.98(11) yes
C82 2_456 C81 C76 . 128.9(6) yes
C80 . C81 C76 . 121.39(6) yes
O3 . C81 H811 . 122.6 no
C82 2_456 C81 H811 . 111.7 no
C80 . C81 H811 . 3.2 no
C76 . C81 H811 . 119.4 no
O3 . C82 C81 2_456 128.1(6) yes
O3 . C82 C73 . 120.40(6) yes
C81 2_456 C82 C73 . 111.4(6) yes
N501 . C501 C502 . 172.65(10) yes
C501 . C502 C557 . 109.46(5) yes
C501 . C502 C565 . 129.0(7) yes
C557 . C502 C565 . 121.5(7) yes
C504 . C503 C508 . 120.57(4) yes
C504 . C503 C565 . 117.23(4) yes
C508 . C503 C565 . 122.14(4) yes
C503 . C504 C505 . 122.43(4) yes
C503 . C504 H5041 . 118.3 no
C505 . C504 H5041 . 119.3 no
C504 . C505 C506 . 115.57(4) yes
C504 . C505 C515 . 120.25(4) yes
C506 . C505 C515 . 124.18(4) yes
C505 . C506 C507 . 125.82(4) yes
C505 . C506 H5061 . 116.4 no
C507 . C506 H5061 . 117.7 no
C506 . C507 C508 . 118.07(4) yes
C506 . C507 C509 . 120.4(6) yes
C508 . C507 C509 . 121.6(6) yes
C507 . C508 C503 . 117.55(4) yes
C507 . C508 H5081 . 121.2 no
C503 . C508 H5081 . 121.2 no
C507 . C509 C510 . 106.9(13) yes
C507 . C509 C511 . 115.6(12) yes
C510 . C509 C511 . 107.76(7) yes
C507 . C509 C512 . 110.8(13) yes
C510 . C509 C512 . 107.76(7) yes
C511 . C509 C512 . 107.76(7) yes
C509 . C510 H5101 . 111.7 no
C509 . C510 H5102 . 104.7 no
H5101 . C510 H5102 . 109.5 no
C509 . C510 H5103 . 111.9 no
H5101 . C510 H5103 . 109.5 no
H5102 . C510 H5103 . 109.5 no
C509 . C511 H5111 . 106.5 no
C509 . C511 H5112 . 114.0 no
H5111 . C511 H5112 . 109.5 no
C509 . C511 H5113 . 107.8 no
H5111 . C511 H5113 . 109.5 no
H5112 . C511 H5113 . 109.5 no
C509 . C512 H5121 . 111.1 no
C509 . C512 H5122 . 110.7 no
H5121 . C512 H5122 . 109.5 no
C509 . C512 H5123 . 106.6 no
H5121 . C512 H5123 . 109.5 no
H5122 . C512 H5123 . 109.5 no
C515 . C513 C516 . 133.2(9) yes
C515 . C513 H5131 . 112.9 no
C516 . C513 H5131 . 113.9 no
C505 . C515 C14 . 109.47(5) yes
C505 . C515 C513 . 126.4(6) yes
C14 . C515 C513 . 122.5(8) yes
C513 . C516 C517 . 117.25(4) yes
C513 . C516 C521 . 122.17(4) yes
C517 . C516 C521 . 120.58(4) yes
C516 . C517 C518 . 122.42(4) yes
C516 . C517 H5171 . 119.0 no
C518 . C517 H5171 . 118.6 no
C517 . C518 C519 . 115.56(4) yes
C517 . C518 C528 . 120.25(4) yes
C519 . C518 C528 . 124.18(4) yes
C518 . C519 C520 . 125.81(4) yes
C518 . C519 H5191 . 117.1 no
C520 . C519 H5191 . 117.1 no
C22 . C520 C519 . 123.5(6) yes
C22 . C520 C521 . 118.4(6) yes
C519 . C520 C521 . 118.06(4) yes
C520 . C521 C516 . 117.54(4) yes
C520 . C521 H5211 . 121.9 no
C516 . C521 H5211 . 120.6 no
C22 . C523 H5231 . 109.3 no
C22 . C523 H5232 . 110.2 no
H5231 . C523 H5232 . 109.5 no
C22 . C523 H5233 . 108.9 no
H5231 . C523 H5233 . 109.5 no
H5232 . C523 H5233 . 109.5 no
C22 . C524 H5241 . 109.0 no
C22 . C524 H5242 . 108.5 no
H5241 . C524 H5242 . 109.5 no
C22 . C524 H5243 . 110.9 no
H5241 . C524 H5243 . 109.5 no
H5242 . C524 H5243 . 109.5 no
C22 . C525 H5251 . 110.8 no
C22 . C525 H5252 . 107.9 no
H5251 . C525 H5252 . 109.5 no
C22 . C525 H5253 . 109.7 no
H5251 . C525 H5253 . 109.5 no
H5252 . C525 H5253 . 109.5 no
C528 . C526 C529 . 130.8(8) yes
C528 . C526 H5261 . 114.0 no
C529 . C526 H5261 . 115.2 no
N503 . C527 C528 . 172.66(10) yes
C518 . C528 C527 . 109.47(5) yes
C518 . C528 C526 . 122.1(7) yes
C527 . C528 C526 . 128.0(8) yes
C526 . C529 C530 . 117.26(4) yes
C526 . C529 C534 . 122.17(4) yes
C530 . C529 C534 . 120.55(4) yes
C529 . C530 C531 . 122.38(5) yes
C529 . C530 H5301 . 118.8 no
C531 . C530 H5301 . 118.8 no
C530 . C531 C532 . 115.51(4) yes
C530 . C531 C541 . 120.24(5) yes
C532 . C531 C541 . 124.17(5) yes
C531 . C532 C533 . 125.78(5) yes
C531 . C532 H5321 . 116.9 no
C533 . C532 H5321 . 117.3 no
C532 . C533 C534 . 118.02(5) yes
C532 . C533 C535 . 120.6(6) yes
C534 . C533 C535 . 121.2(6) yes
C533 . C534 C529 . 117.50(5) yes
C533 . C534 H5341 . 121.6 no
C529 . C534 H5341 . 120.8 no
C533 . C535 C536 . 119.4(12) yes
C533 . C535 C537 . 105.2(13) yes
C536 . C535 C537 . 107.76(7) yes
C533 . C535 C538 . 108.4(10) yes
C536 . C535 C538 . 107.76(7) yes
C537 . C535 C538 . 107.77(7) yes
C535 . C536 H5361 . 108.8 no
C535 . C536 H5362 . 107.6 no
H5361 . C536 H5362 . 109.5 no
C535 . C536 H5363 . 111.9 no
H5361 . C536 H5363 . 109.5 no
H5362 . C536 H5363 . 109.5 no
C535 . C537 H5371 . 109.5 no
C535 . C537 H5372 . 112.4 no
H5371 . C537 H5372 . 109.5 no
C535 . C537 H5373 . 106.5 no
H5371 . C537 H5373 . 109.5 no
H5372 . C537 H5373 . 109.5 no
C535 . C538 H5381 . 110.8 no
C535 . C538 H5382 . 111.4 no
H5381 . C538 H5382 . 109.5 no
C535 . C538 H5383 . 106.2 no
H5381 . C538 H5383 . 109.5 no
H5382 . C538 H5383 . 109.5 no
C541 . C539 C542 . 134.6(7) yes
C541 . C539 H5391 . 112.8 no
C542 . C539 H5391 . 112.6 no
N504 . C540 C541 . 172.66(10) yes
C531 . C541 C540 . 109.48(5) yes
C531 . C541 C539 . 126.3(7) yes
C540 . C541 C539 . 124.2(7) yes
C539 . C542 C543 . 117.25(5) yes
C539 . C542 C547 . 122.16(5) yes
C543 . C542 C547 . 120.52(4) yes
C542 . C543 C544 . 122.37(5) yes
C542 . C543 H5431 . 118.5 no
C544 . C543 H5431 . 119.1 no
C543 . C544 C545 . 115.51(5) yes
C543 . C544 C554 . 120.24(5) yes
C545 . C544 C554 . 124.16(5) yes
C544 . C545 C546 . 125.78(5) yes
C544 . C545 H5451 . 116.6 no
C546 . C545 H5451 . 117.6 no
C545 . C546 C547 . 118.02(5) yes
C545 . C546 C548 . 124.0(7) yes
C547 . C546 C548 . 117.2(7) yes
C546 . C547 C542 . 117.50(5) yes
C546 . C547 H5471 . 121.6 no
C542 . C547 H5471 . 120.9 no
C546 . C548 C549 . 123.2(13) yes
C546 . C548 C550 . 109.0(13) yes
C549 . C548 C550 . 107.77(7) yes
C546 . C548 C551 . 100.3(16) yes
C549 . C548 C551 . 107.77(7) yes
C550 . C548 C551 . 107.76(7) yes
C548 . C549 H5491 . 108.2 no
C548 . C549 H5492 . 109.3 no
H5491 . C549 H5492 . 109.5 no
C548 . C549 H5493 . 110.9 no
H5491 . C549 H5493 . 109.5 no
H5492 . C549 H5493 . 109.5 no
C548 . C550 H5501 . 108.7 no
C548 . C550 H5502 . 110.8 no
H5501 . C550 H5502 . 109.5 no
C548 . C550 H5503 . 108.9 no
H5501 . C550 H5503 . 109.5 no
H5502 . C550 H5503 . 109.5 no
C548 . C551 H5511 . 112.5 no
C548 . C551 H5512 . 107.7 no
H5511 . C551 H5512 . 109.5 no
C548 . C551 H5513 . 108.2 no
H5511 . C551 H5513 . 109.5 no
H5512 . C551 H5513 . 109.5 no
C554 . C552 C555 . 128.7(9) yes
C554 . C552 H5521 . 115.1 no
C555 . C552 H5521 . 116.2 no
C544 . C554 C53 . 109.47(5) yes
C544 . C554 C552 . 121.5(6) yes
C53 . C554 C552 . 128.7(6) yes
C552 . C555 C556 . 117.25(4) yes
C552 . C555 C560 . 122.16(4) yes
C556 . C555 C560 . 120.58(4) yes
C555 . C556 C557 . 122.42(4) yes
C555 . C556 H5561 . 118.4 no
C557 . C556 H5561 . 119.2 no
C502 . C557 C556 . 120.23(4) yes
C502 . C557 C558 . 124.15(4) yes
C556 . C557 C558 . 115.54(4) yes
C557 . C558 C559 . 125.82(4) yes
C557 . C558 H5581 . 116.5 no
C559 . C558 H5581 . 117.7 no
C61 . C559 C558 . 123.7(6) yes
C61 . C559 C560 . 118.2(6) yes
C558 . C559 C560 . 118.07(4) yes
C559 . C560 C555 . 117.55(4) yes
C559 . C560 H5601 . 121.3 no
C555 . C560 H5601 . 121.2 no
C61 . C562 H5621 . 107.7 no
C61 . C562 H5622 . 103.7 no
H5621 . C562 H5622 . 109.5 no
C61 . C562 H5623 . 116.8 no
H5621 . C562 H5623 . 109.5 no
H5622 . C562 H5623 . 109.5 no
C61 . C563 H5631 . 109.0 no
C61 . C563 H5632 . 102.2 no
H5631 . C563 H5632 . 109.5 no
C61 . C563 H5633 . 116.9 no
H5631 . C563 H5633 . 109.5 no
H5632 . C563 H5633 . 109.5 no
C61 . C564 H5641 . 112.6 no
C61 . C564 H5642 . 114.2 no
H5641 . C564 H5642 . 109.5 no
C61 . C564 H5643 . 101.3 no
H5641 . C564 H5643 . 109.5 no
H5642 . C564 H5643 . 109.5 no
C503 . C565 C502 . 129.1(8) yes
C503 . C565 H5651 . 115.4 no
C502 . C565 H5651 . 115.4 no
F3 . B1 F1 . 110.3(17) yes
F3 . B1 F2 2_556 58.0(10) yes
F1 . B1 F2 2_556 111.7(20) yes
F3 . B1 F1 2_556 66.5(10) yes
F1 . B1 F1 2_556 176.5(12) yes
F2 2_556 B1 F1 2_556 68.3(11) yes
F3 . B1 F4 . 111.0(9) yes
F1 . B1 F4 . 115.1(17) yes
F2 2_556 B1 F4 . 58.2(12) yes
F1 2_556 B1 F4 . 68.1(12) yes
F3 . B1 F2 . 110.2(9) yes
F1 . B1 F2 . 91.2(15) yes
F2 2_556 B1 F2 . 156.5(16) yes
F1 2_556 B1 F2 . 88.5(14) yes
F4 . B1 F2 . 118(2) yes
F3 . B1 F4 2_556 54.2(9) yes
F1 . B1 F4 2_556 89.4(17) yes
F2 2_556 B1 F4 2_556 112.1(14) yes
F1 2_556 B1 F4 2_556 87.4(13) yes
F4 . B1 F4 2_556 155.4(15) yes
F3 . B1 F3 2_556 157.5(17) yes
F1 . B1 F3 2_556 92.0(14) yes
F2 2_556 B1 F3 2_556 117(2) yes
F1 2_556 B1 F3 2_556 91.1(16) yes
F4 . B1 F3 2_556 58.6(15) yes
F2 . B1 F4 2_556 61.0(12) yes
F2 . B1 F3 2_556 65.4(17) yes
F4 2_556 B1 F3 2_556 126(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 B1 2_556 1.97(3) yes
F1 B1 . 1.428(10) yes
F2 F3 2_556 1.37(2) yes
F2 F4 2_556 1.31(2) yes
F2 B1 2_556 1.39(2) yes
F2 B1 . 1.29(3) yes
F3 F4 2_556 1.25(2) yes
F3 B1 2_556 1.23(3) yes
F3 B1 . 1.431(10) yes
F4 B1 2_556 1.29(2) yes
F4 B1 . 1.31(2) yes
O1 C66 . 1.484(5) yes
O1 C79 . 1.504(5) yes
O2 C70 . 1.509(5) yes
O2 C74 . 1.493(5) yes
O3 O3 2_456 1.725(15) yes
O3 C73 2_456 1.066(12) yes
O3 C81 . 1.506(5) yes
O3 C82 . 1.500(5) yes
N1 C1 . 1.157(8) yes
N2 C14 . 1.151(8) yes
N3 C27 . 1.156(8) yes
N4 C40 . 1.156(8) yes
N5 C53 . 1.167(8) yes
N501 C501 . 1.151(9) yes
N502 C14 . 1.163(9) yes
N503 C527 . 1.149(9) yes
N504 C540 . 1.153(9) yes
N505 C53 . 1.154(9) yes
C1 C2 . 1.419(4) yes
C2 C3 . 1.522(4) yes
C2 C65 . 1.289(8) yes
C3 C4 . 1.400(4) yes
C3 C8 . 1.370(4) yes
C4 C5 . 1.376(4) yes
C4 H41 . 0.950 no
C5 C6 . 1.422(4) yes
C5 C13 . 1.461(4) yes
C6 C7 . 1.424(4) yes
C6 H61 . 0.950 no
C7 C8 . 1.375(4) yes
C7 C9 . 1.507(10) yes
C8 H81 . 0.950 no
C9 C10 . 1.530(7) yes
C9 C11 . 1.527(7) yes
C9 C12 . 1.529(7) yes
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 H103 . 0.950 no
C11 H111 . 0.950 no
C11 H112 . 0.950 no
C11 H113 . 0.950 no
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C12 H123 . 0.950 no
C13 C15 . 1.292(7) yes
C13 H131 . 0.950 no
C14 C15 . 1.419(4) yes
C14 C515 . 1.423(4) yes
C15 C16 . 1.518(4) yes
C16 C17 . 1.398(4) yes
C16 C21 . 1.370(4) yes
C17 C18 . 1.373(4) yes
C17 H171 . 0.950 no
C18 C19 . 1.420(4) yes
C18 C26 . 1.458(5) yes
C19 C20 . 1.424(4) yes
C19 H191 . 0.950 no
C20 C21 . 1.370(4) yes
C20 C22 . 1.556(6) yes
C21 H211 . 0.950 no
C22 C23 . 1.523(6) yes
C22 C24 . 1.526(6) yes
C22 C25 . 1.522(6) yes
C22 C520 . 1.490(8) yes
C22 C523 . 1.535(7) yes
C22 C524 . 1.534(7) yes
C22 C525 . 1.524(7) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C23 H233 . 0.950 no
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C24 H243 . 0.950 no
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C25 H253 . 0.950 no
C26 C28 . 1.298(8) yes
C26 H261 . 0.950 no
C27 C28 . 1.420(4) yes
C28 C29 . 1.523(4) yes
C29 C30 . 1.403(4) yes
C29 C34 . 1.371(4) yes
C30 C31 . 1.376(4) yes
C30 H301 . 0.950 no
C31 C32 . 1.422(4) yes
C31 C39 . 1.460(5) yes
C32 C33 . 1.427(4) yes
C32 H321 . 0.950 no
C33 C34 . 1.373(4) yes
C33 C35 . 1.520(8) yes
C34 H341 . 0.950 no
C35 C36 . 1.528(7) yes
C35 C37 . 1.530(7) yes
C35 C38 . 1.531(6) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C36 H363 . 0.950 no
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C37 H373 . 0.950 no
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C38 H383 . 0.950 no
C39 C41 . 1.295(9) yes
C39 H391 . 0.950 no
C40 C41 . 1.424(4) yes
C41 C42 . 1.522(4) yes
C42 C43 . 1.402(4) yes
C42 C47 . 1.370(4) yes
C43 C44 . 1.375(4) yes
C43 H431 . 0.950 no
C44 C45 . 1.421(4) yes
C44 C52 . 1.459(5) yes
C45 C46 . 1.427(4) yes
C45 H451 . 0.950 no
C46 C47 . 1.373(4) yes
C46 C48 . 1.532(11) yes
C47 H471 . 0.950 no
C48 C49 . 1.528(7) yes
C48 C50 . 1.528(7) yes
C48 C51 . 1.526(7) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C49 H493 . 0.950 no
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C50 H503 . 0.950 no
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C51 H513 . 0.950 no
C52 C54 . 1.283(7) yes
C52 H521 . 0.950 no
C53 C54 . 1.421(4) yes
C53 C554 . 1.425(4) yes
C54 C55 . 1.522(4) yes
C55 C56 . 1.399(4) yes
C55 C60 . 1.373(4) yes
C56 C57 . 1.373(4) yes
C56 H561 . 0.950 no
C57 C58 . 1.424(4) yes
C57 C65 . 1.461(5) yes
C58 C59 . 1.425(4) yes
C58 H581 . 0.950 no
C59 C60 . 1.372(4) yes
C59 C61 . 1.529(7) yes
C60 H601 . 0.950 no
C61 C62 . 1.532(7) yes
C61 C63 . 1.527(7) yes
C61 C64 . 1.527(7) yes
C61 C559 . 1.558(9) yes
C61 C562 . 1.529(7) yes
C61 C563 . 1.527(7) yes
C61 C564 . 1.533(7) yes
C62 H621 . 0.950 no
C62 H622 . 0.950 no
C62 H623 . 0.950 no
C63 H631 . 0.950 no
C63 H632 . 0.950 no
C63 H633 . 0.950 no
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C64 H643 . 0.950 no
C65 H651 . 0.950 no
C66 C67 . 1.298(5) yes
C66 C71 . 1.351(4) yes
C67 C68 . 1.339(5) yes
C67 H671 . 0.950 no
C68 C69 . 1.314(5) yes
C68 H681 . 0.950 no
C69 C70 . 1.337(5) yes
C69 H691 . 0.950 no
C70 C71 . 1.302(4) yes
C71 C72 . 1.453(4) yes
C72 C73 . 1.458(4) yes
C72 C80 . 1.456(4) yes
C73 C74 . 1.309(5) yes
C73 C82 . 1.333(5) yes
C74 C75 2_456 1.378(19) yes
C75 C76 . 1.380(9) yes
C75 H751 . 0.950 no
C76 C77 . 1.356(5) yes
C76 C81 . 1.309(5) yes
C76 H761 . 0.950 no
C76 H762 . 0.950 no
C77 C78 . 1.310(5) yes
C77 H771 . 0.950 no
C78 C79 . 1.328(5) yes
C78 H781 . 0.950 no
C79 C80 . 1.338(4) yes
C80 C81 . 1.331(4) yes
C81 C82 2_456 1.458(8) yes
C81 H811 . 0.950 no
C501 C502 . 1.419(4) yes
C502 C557 . 1.521(5) yes
C502 C565 . 1.316(14) yes
C503 C504 . 1.376(4) yes
C503 C508 . 1.424(4) yes
C503 C565 . 1.458(5) yes
C504 C505 . 1.401(4) yes
C504 H5041 . 0.950 no
C505 C506 . 1.372(4) yes
C505 C515 . 1.525(5) yes
C506 C507 . 1.374(4) yes
C506 H5061 . 0.950 no
C507 C508 . 1.427(4) yes
C507 C509 . 1.537(14) yes
C508 H5081 . 0.950 no
C509 C510 . 1.529(7) yes
C509 C511 . 1.531(7) yes
C509 C512 . 1.527(7) yes
C510 H5101 . 0.950 no
C510 H5102 . 0.950 no
C510 H5103 . 0.950 no
C511 H5111 . 0.950 no
C511 H5112 . 0.950 no
C511 H5113 . 0.950 no
C512 H5121 . 0.950 no
C512 H5122 . 0.950 no
C512 H5123 . 0.950 no
C513 C515 . 1.304(12) yes
C513 C516 . 1.458(5) yes
C513 H5131 . 0.950 no
C516 C517 . 1.377(4) yes
C516 C521 . 1.423(4) yes
C517 C518 . 1.401(4) yes
C517 H5171 . 0.950 no
C518 C519 . 1.371(4) yes
C518 C528 . 1.523(5) yes
C519 C520 . 1.375(4) yes
C519 H5191 . 0.950 no
C520 C521 . 1.426(4) yes
C521 H5211 . 0.950 no
C523 H5231 . 0.950 no
C523 H5232 . 0.950 no
C523 H5233 . 0.950 no
C524 H5241 . 0.950 no
C524 H5242 . 0.950 no
C524 H5243 . 0.950 no
C525 H5251 . 0.950 no
C525 H5252 . 0.950 no
C525 H5253 . 0.950 no
C526 C528 . 1.318(14) yes
C526 C529 . 1.455(5) yes
C526 H5261 . 0.950 no
C527 C528 . 1.421(4) yes
C529 C530 . 1.377(4) yes
C529 C534 . 1.423(4) yes
C530 C531 . 1.401(4) yes
C530 H5301 . 0.950 no
C531 C532 . 1.368(4) yes
C531 C541 . 1.527(5) yes
C532 C533 . 1.376(4) yes
C532 H5321 . 0.950 no
C533 C534 . 1.424(4) yes
C533 C535 . 1.515(12) yes
C534 H5341 . 0.950 no
C535 C536 . 1.527(7) yes
C535 C537 . 1.533(6) yes
C535 C538 . 1.529(7) yes
C536 H5361 . 0.950 no
C536 H5362 . 0.950 no
C536 H5363 . 0.950 no
C537 H5371 . 0.950 no
C537 H5372 . 0.950 no
C537 H5373 . 0.950 no
C538 H5381 . 0.950 no
C538 H5382 . 0.950 no
C538 H5383 . 0.950 no
C539 C541 . 1.283(12) yes
C539 C542 . 1.460(5) yes
C539 H5391 . 0.950 no
C540 C541 . 1.423(4) yes
C542 C543 . 1.376(4) yes
C542 C547 . 1.422(4) yes
C543 C544 . 1.402(4) yes
C543 H5431 . 0.950 no
C544 C545 . 1.370(4) yes
C544 C554 . 1.526(5) yes
C545 C546 . 1.375(4) yes
C545 H5451 . 0.950 no
C546 C547 . 1.426(4) yes
C546 C548 . 1.577(16) yes
C547 H5471 . 0.950 no
C548 C549 . 1.526(7) yes
C548 C550 . 1.528(7) yes
C548 C551 . 1.531(7) yes
C549 H5491 . 0.950 no
C549 H5492 . 0.950 no
C549 H5493 . 0.950 no
C550 H5501 . 0.950 no
C550 H5502 . 0.950 no
C550 H5503 . 0.950 no
C551 H5511 . 0.950 no
C551 H5512 . 0.950 no
C551 H5513 . 0.950 no
C552 C554 . 1.342(12) yes
C552 C555 . 1.457(5) yes
C552 H5521 . 0.950 no
C555 C556 . 1.375(4) yes
C555 C560 . 1.422(4) yes
C556 C557 . 1.401(4) yes
C556 H5561 . 0.950 no
C557 C558 . 1.370(4) yes
C558 C559 . 1.374(4) yes
C558 H5581 . 0.950 no
C559 C560 . 1.426(4) yes
C560 H5601 . 0.950 no
C562 H5621 . 0.950 no
C562 H5622 . 0.950 no
C562 H5623 . 0.950 no
C563 H5631 . 0.950 no
C563 H5632 . 0.950 no
C563 H5633 . 0.950 no
C564 H5641 . 0.950 no
C564 H5642 . 0.950 no
C564 H5643 . 0.950 no
C565 H5651 . 0.950 no
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_publ_flag
C79 O1 C66 C67 -169.4(8) no
C79 O1 C66 C71 14.2(11) no
C66 O1 C79 C78 169.0(8) no
C66 O1 C79 C80 -13.8(12) no
C74 O2 C70 C71 0.5(13) no
C70 O2 C74 C73 -0.1(12) no
C74 O2 C70 C69 -179.8(8) no
C82 O3 C81 C80 5.5(11) no
C82 O3 C81 C76 -179.2(7) no
C81 O3 C82 C73 -5.5(12) no
C1 C2 C3 C8 -16.7(10) no
C65 C2 C3 C4 -5.3(12) no
C1 C2 C3 C4 165.8(6) no
C1 C2 C65 C57 5.8(15) no
C3 C2 C65 C57 175.6(7) no
C65 C2 C3 C8 172.2(8) no
C2 C3 C4 C5 178.0(6) no
C2 C3 C8 C7 -176.1(7) no
C4 C3 C8 C7 1.5(10) no
C8 C3 C4 C5 0.4(9) no
C3 C4 C5 C13 177.0(6) no
C3 C4 C5 C6 -1.0(10) no
C4 C5 C13 C15 -158.6(9) no
C13 C5 C6 C7 -178.0(7) no
C6 C5 C13 C15 19.4(13) no
C4 C5 C6 C7 -0.1(9) no
C5 C6 C7 C8 1.7(9) no
C5 C6 C7 C9 -179.7(7) no
C9 C7 C8 C3 178.9(7) no
C6 C7 C9 C10 -115.1(10) no
C6 C7 C8 C3 -2.6(11) no
C8 C7 C9 C12 -174.7(9) no
C6 C7 C9 C12 6.7(12) no
C8 C7 C9 C10 63.5(11) no
C6 C7 C9 C11 127.8(9) no
C8 C7 C9 C11 -53.7(11) no
C5 C13 C15 C14 -6.4(15) no
C5 C13 C15 C16 178.8(7) no
C13 C15 C16 C17 -22.0(11) no
C13 C15 C16 C21 160.0(8) no
C14 C15 C16 C17 162.5(6) no
C14 C15 C16 C21 -15.5(9) no
C15 C16 C21 C20 179.8(7) no
C17 C16 C21 C20 1.7(10) no
C21 C16 C17 C18 -0.9(9) no
C15 C16 C17 C18 -179.0(6) no
C16 C17 C18 C19 -0.8(10) no
C16 C17 C18 C26 179.8(6) no
C26 C18 C19 C20 -178.9(7) no
C17 C18 C19 C20 1.7(10) no
C17 C18 C26 C28 -159.3(9) no
C19 C18 C26 C28 21.3(14) no
C18 C19 C20 C21 -0.9(10) no
C18 C19 C20 C22 179.6(6) no
C19 C20 C22 C25 -21.7(9) no
C21 C20 C22 C24 -79.7(8) no
C21 C20 C22 C25 158.8(7) no
C21 C20 C22 C23 36.4(9) no
C19 C20 C21 C16 -0.8(11) no
C22 C20 C21 C16 178.7(6) no
C19 C20 C22 C23 -144.1(7) no
C19 C20 C22 C24 99.8(8) no
C18 C26 C28 C27 -0.8(17) no
C18 C26 C28 C29 178.3(8) no
C26 C28 C29 C30 -10.9(13) no
C27 C28 C29 C30 168.4(7) no
C27 C28 C29 C34 -12.9(12) no
C26 C28 C29 C34 167.8(9) no
C28 C29 C30 C31 175.9(8) no
C34 C29 C30 C31 -2.9(12) no
C28 C29 C34 C33 -176.9(9) no
C30 C29 C34 C33 1.9(14) no
C29 C30 C31 C39 177.3(8) no
C29 C30 C31 C32 -0.2(13) no
C39 C31 C32 C33 -173.1(9) no
C30 C31 C39 C41 -163.3(9) no
C30 C31 C32 C33 4.3(13) no
C32 C31 C39 C41 14.1(14) no
C31 C32 C33 C35 177.0(8) no
C31 C32 C33 C34 -5.2(14) no
C32 C33 C34 C29 2.2(16) no
C32 C33 C35 C37 -117.1(11) no
C35 C33 C34 C29 -180.0(9) no
C32 C33 C35 C36 125.9(11) no
C34 C33 C35 C38 -174.4(10) no
C34 C33 C35 C37 65.2(13) no
C32 C33 C35 C38 3.4(14) no
C34 C33 C35 C36 -51.9(13) no
C31 C39 C41 C40 9.4(15) no
C31 C39 C41 C42 177.7(8) no
C40 C41 C42 C43 162.5(7) no
C40 C41 C42 C47 -20.2(11) no
C39 C41 C42 C47 169.9(9) no
C39 C41 C42 C43 -7.5(12) no
C41 C42 C43 C44 179.8(7) no
C47 C42 C43 C44 2.3(11) no
C41 C42 C47 C46 -176.0(9) no
C43 C42 C47 C46 1.5(13) no
C42 C43 C44 C52 177.9(7) no
C42 C43 C44 C45 -4.0(12) no
C43 C44 C45 C46 2.0(12) no
C52 C44 C45 C46 -179.9(8) no
C43 C44 C52 C54 -157.1(10) no
C45 C44 C52 C54 24.8(14) no
C44 C45 C46 C48 172.8(8) no
C44 C45 C46 C47 1.5(14) no
C48 C46 C47 C42 -174.1(9) no
C45 C46 C48 C49 110.4(11) no
C45 C46 C47 C42 -3.4(15) no
C47 C46 C48 C50 161.6(12) no
C47 C46 C48 C51 37.1(14) no
C45 C46 C48 C51 -133.7(10) no
C47 C46 C48 C49 -78.8(13) no
C45 C46 C48 C50 -9.1(16) no
C44 C52 C54 C53 4.7(16) no
C44 C52 C54 C55 179.3(8) no
C53 C54 C55 C60 -25.7(10) no
C52 C54 C55 C56 -18.4(12) no
C52 C54 C55 C60 158.9(8) no
C53 C54 C55 C56 157.0(6) no
C54 C55 C60 C59 -175.8(7) no
C56 C55 C60 C59 1.6(10) no
C60 C55 C56 C57 0.6(9) no
C54 C55 C56 C57 178.1(6) no
C55 C56 C57 C58 -2.4(9) no
C55 C56 C57 C65 176.8(6) no
C56 C57 C58 C59 2.1(9) no
C65 C57 C58 C59 -177.1(7) no
C58 C57 C65 C2 19.5(13) no
C56 C57 C65 C2 -159.7(9) no
C57 C58 C59 C60 -0.1(10) no
C57 C58 C59 C61 179.3(6) no
C60 C59 C61 C62 62.3(9) no
C60 C59 C61 C63 -53.5(10) no
C60 C59 C61 C64 -177.6(9) no
C58 C59 C60 C55 -1.8(11) no
C61 C59 C60 C55 178.9(6) no
C58 C59 C61 C62 -117.1(8) no
C58 C59 C61 C63 127.2(8) no
C58 C59 C61 C64 3.1(11) no
O1 C66 C67 C68 -171.6(8) no
C71 C66 C67 C68 4.8(13) no
O1 C66 C71 C70 172.0(8) no
O1 C66 C71 C72 -7.0(12) no
C67 C66 C71 C70 -4.3(13) no
C67 C66 C71 C72 176.7(8) no
C66 C67 C68 C69 -2.8(14) no
C67 C68 C69 C70 0.4(15) no
C68 C69 C70 O2 -179.6(8) no
C68 C69 C70 C71 0.2(14) no
O2 C70 C71 C66 -178.6(8) no
O2 C70 C71 C72 0.4(13) no
C69 C70 C71 C66 1.7(14) no
C69 C70 C71 C72 -179.3(8) no
C66 C71 C72 C73 177.3(7) no
C66 C71 C72 C80 -1.3(12) no
C70 C71 C72 C73 -1.6(12) no
C70 C71 C72 C80 179.7(8) no
C71 C72 C73 C74 2.0(12) no
C71 C72 C73 C82 178.4(8) no
C80 C72 C73 C74 -179.4(8) no
C80 C72 C73 C82 -2.9(12) no
C71 C72 C80 C79 1.7(12) no
C71 C72 C80 C81 -178.4(7) no
C73 C72 C80 C79 -176.9(8) no
C73 C72 C80 C81 3.0(11) no
C72 C73 C74 O2 -1.1(13) no
C82 C73 C74 O2 -177.6(8) no
C72 C73 C82 O3 4.3(13) no
C74 C73 C82 O3 -179.2(8) no
C75 C76 C77 C78 -179.6(10) no
C81 C76 C77 C78 -0.1(14) no
C75 C76 C81 O3 2.3(11) no
C75 C76 C81 C80 177.6(9) no
C77 C76 C81 O3 -177.2(7) no
C77 C76 C81 C80 -1.9(12) no
C76 C77 C78 C79 3.6(15) no
C77 C78 C79 O1 171.9(9) no
C77 C78 C79 C80 -5.2(14) no
O1 C79 C80 C72 6.1(12) no
O1 C79 C80 C81 -173.8(7) no
C78 C79 C80 C72 -176.8(8) no
C78 C79 C80 C81 3.3(13) no
C72 C80 C81 O3 -4.4(11) no
C72 C80 C81 C76 -179.5(7) no
C79 C80 C81 O3 175.5(7) no
C79 C80 C81 C76 0.4(12) no
