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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/66/7106625.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_7106625
loop_
_publ_author_name
'Hiromitsu Maeda'
'Yoshitaka Terashima'
_publ_section_title
;
 Solvent-dependent supramolecular assemblies based on multiple noncovalent
 interactions such as hydrogen bonding and p-p stacking of p-conjugated
 anion-responsive acyclic oligopyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              7620
_journal_paper_doi               10.1039/c1cc12827b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C45 H43 B F2 N4 O10'
_chemical_formula_weight         848.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6660(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3431(4)
_cell_length_b                   21.4597(4)
_cell_length_c                   24.7703(5)
_cell_measurement_temperature    93(2)
_cell_volume                     11435.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK?
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            157385
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         16887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?²(Fo²)+(0.1675P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3318
_reflns_number_gt                5977
_reflns_number_total             16887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12827b.txt
_cod_data_source_block           0201ma
_cod_original_sg_symbol_H-M      'P 1 21 / c 1'
_cod_database_code               7106625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.62116(16) 0.49873(15) 0.77749(16) 0.0853(10) Uani 1 1 d . . .
O1 O 0.7274(2) 0.52403(18) 0.80148(19) 0.0772(12) Uani 1 1 d . . .
O2 O 0.6475(2) 0.60300(19) 0.79250(19) 0.0826(12) Uani 1 1 d . . .
F2 F 0.65932(17) 0.54833(15) 0.71332(18) 0.0866(10) Uani 1 1 d . . .
O11 O 0.48684(19) 1.1233(2) 0.74510(19) 0.0824(13) Uani 1 1 d . . .
F3 F 0.8842(2) 0.76959(18) 0.6924(2) 0.1127(14) Uani 1 1 d . . .
O7 O 0.2506(2) 0.88773(19) 0.7229(2) 0.0875(13) Uani 1 1 d . . .
N1 N 0.8413(2) 0.4791(2) 0.8364(2) 0.0719(14) Uani 1 1 d . . .
H52 H 0.8123 0.4510 0.8234 0.086 Uiso 1 1 calc R . .
N5 N 0.8958(3) 0.5510(2) 0.6780(2) 0.0762(14) Uani 1 1 d . . .
H53 H 0.9205 0.5774 0.6673 0.091 Uiso 1 1 calc R . .
O12 O 0.8552(2) 0.6678(2) 0.6679(2) 0.0921(14) Uani 1 1 d . . .
O3 O 1.0414(2) 0.1271(2) 0.88697(19) 0.0853(13) Uani 1 1 d . . .
N3 N 0.9970(2) 0.2187(2) 0.8543(2) 0.0775(15) Uani 1 1 d . . .
N6 N 0.6681(3) 0.7901(3) 0.6775(2) 0.0907(17) Uani 1 1 d . . .
H54 H 0.6954 0.8192 0.6763 0.109 Uiso 1 1 calc R . .
O8 O 1.0797(2) 0.5756(2) 0.87560(19) 0.0882(13) Uani 1 1 d . A .
F4 F 0.8333(2) 0.74688(19) 0.6020(2) 0.1183(14) Uani 1 1 d . . .
O13 O 0.6885(3) 0.9752(3) 0.8850(2) 0.1113(16) Uani 1 1 d . . .
O18 O 0.4001(3) 0.7355(2) 0.60682(19) 0.1043(16) Uani 1 1 d . . .
C38 C 0.9111(3) 0.4910(3) 0.6938(3) 0.0760(18) Uani 1 1 d . . .
O14 O 0.7790(2) 0.7493(2) 0.6708(2) 0.1020(16) Uani 1 1 d . . .
C39 C 0.6909(3) 0.6450(3) 0.8121(3) 0.0689(16) Uani 1 1 d . . .
N2 N 0.6044(3) 0.7121(2) 0.8119(2) 0.0793(15) Uani 1 1 d . . .
H55 H 0.5772 0.6817 0.8025 0.095 Uiso 1 1 calc R . .
O15 O 0.5000(3) 0.9963(2) 0.9287(2) 0.0971(14) Uani 1 1 d . . .
O16 O 1.2455(2) 0.3850(2) 0.8210(2) 0.0915(15) Uani 1 1 d . . .
C1 C 0.7540(3) 0.6297(3) 0.8243(3) 0.0749(18) Uani 1 1 d . . .
H56 H 0.7854 0.6608 0.8346 0.090 Uiso 1 1 calc R . .
N4 N 0.3364(3) 0.8481(3) 0.7804(3) 0.0811(15) Uani 1 1 d . . .
C40 C 0.9300(4) 0.4033(3) 0.8585(3) 0.0822(19) Uani 1 1 d . . .
O9 O 1.1025(3) 0.5229(3) 0.9744(3) 0.1074(18) Uani 1 1 d . . .
C41 C 0.8889(3) 0.5712(3) 0.8639(3) 0.087(2) Uani 1 1 d . . .
H57 H 0.8963 0.6141 0.8725 0.104 Uiso 1 1 calc R . .
O17 O 0.6204(2) 0.9629(2) 0.9573(3) 0.1112(17) Uani 1 1 d . . .
C42 C 0.5098(3) 0.8546(3) 0.8124(3) 0.084(2) Uani 1 1 d . . .
H58 H 0.5414 0.8854 0.8194 0.101 Uiso 1 1 calc R . .
C43 C 0.7690(3) 0.5673(3) 0.8208(3) 0.0771(18) Uani 1 1 d . . .
C44 C 0.5941(4) 0.9749(3) 0.6835(3) 0.096(2) Uani 1 1 d . . .
H59 H 0.6185 1.0106 0.6815 0.116 Uiso 1 1 calc R . .
C45 C 0.6679(3) 0.7050(3) 0.8197(3) 0.0802(19) Uani 1 1 d . . .
C46 C 0.8310(3) 0.5421(3) 0.8397(3) 0.0759(18) Uani 1 1 d . . .
C47 C 0.7383(3) 0.7050(3) 0.6724(3) 0.0777(18) Uani 1 1 d . . .
C48 C 0.5898(3) 0.7724(3) 0.8208(3) 0.0794(19) Uani 1 1 d . . .
C49 C 0.9039(3) 0.4665(3) 0.8567(3) 0.0801(19) Uani 1 1 d . . .
C50 C 0.4175(3) 0.7659(3) 0.8012(3) 0.0752(18) Uani 1 1 d . . .
H60 H 0.3860 0.7355 0.7990 0.090 Uiso 1 1 calc R . .
O19 O 0.3931(4) 0.8331(2) 0.5380(2) 0.126(2) Uani 1 1 d . . .
C52 C 0.5822(3) 0.8624(3) 0.6829(3) 0.0759(18) Uani 1 1 d . . .
N7 N 1.1617(3) 0.4060(3) 0.7510(3) 0.0859(17) Uani 1 1 d . . .
C53 C 1.1924(5) 0.4075(3) 0.8059(5) 0.096(2) Uani 1 1 d . A .
C54 C 1.0173(4) 0.4933(3) 0.6793(3) 0.083(2) Uani 1 1 d . . .
H61 H 1.0061 0.5274 0.6542 0.100 Uiso 1 1 calc R . .
O4 O 1.1240(3) 0.2633(2) 1.1217(3) 0.1045(16) Uani 1 1 d . . .
O5 O 1.0149(3) 0.3102(2) 1.0623(2) 0.1042(16) Uani 1 1 d . . .
C55 C 0.5341(3) 0.9799(3) 0.6912(3) 0.0791(19) Uani 1 1 d . . .
C56 C 0.7545(4) 0.6420(3) 0.6722(3) 0.090(2) Uani 1 1 d . . .
H62 H 0.7246 0.6104 0.6714 0.108 Uiso 1 1 calc R . .
C57 C 0.8131(4) 0.6269(3) 0.6731(3) 0.0789(19) Uani 1 1 d . . .
C58 C 0.8375(3) 0.5644(3) 0.6809(3) 0.0796(18) Uani 1 1 d . . .
N8 N 0.5100(2) 1.0419(2) 0.6959(3) 0.0792(15) Uani 1 1 d . . .
C59 C 0.4486(3) 0.8724(3) 0.8003(3) 0.0817(19) Uani 1 1 d . . .
H63 H 0.4390 0.9156 0.7966 0.098 Uiso 1 1 calc R . .
C60 C 1.0945(4) 0.4222(3) 0.7313(3) 0.090(2) Uani 1 1 d . . .
C61 C 0.9751(4) 0.2800(3) 0.8582(3) 0.0823(19) Uani 1 1 d . . .
C62 C 1.1125(3) 0.5200(3) 0.8820(4) 0.086(2) Uani 1 1 d . . .
C63 C 0.6259(3) 0.6960(3) 0.6790(3) 0.091(2) Uani 1 1 d . . .
H64 H 0.6200 0.6522 0.6805 0.110 Uiso 1 1 calc R . .
C64 C 0.9728(3) 0.4649(3) 0.7016(3) 0.0826(19) Uani 1 1 d . . .
C65 C 0.3997(3) 0.8296(3) 0.7930(3) 0.0775(18) Uani 1 1 d . . .
O10 O 1.1656(3) 0.4133(2) 0.9963(2) 0.1173(18) Uani 1 1 d . A .
C66 C 0.4774(3) 0.7466(3) 0.8122(3) 0.0821(19) Uani 1 1 d . . .
H65 H 0.4877 0.7037 0.8182 0.098 Uiso 1 1 calc R . .
C67 C 0.6104(4) 0.8006(3) 0.6808(3) 0.086(2) Uani 1 1 d . . .
C68 C 0.9120(4) 0.2911(3) 0.8445(3) 0.085(2) Uani 1 1 d . . .
H66 H 0.8838 0.2571 0.8354 0.103 Uiso 1 1 calc R . .
C69 C 0.6929(4) 0.7623(3) 0.8358(3) 0.092(2) Uani 1 1 d . . .
H67 H 0.7359 0.7720 0.8465 0.111 Uiso 1 1 calc R . .
C70 C 0.3261(3) 0.8521(3) 0.6782(3) 0.085(2) Uani 1 1 d . . .
C71 C 0.9914(3) 0.4125(3) 0.7363(3) 0.0756(18) Uani 1 1 d . . .
H68 H 0.9617 0.3914 0.7508 0.091 Uiso 1 1 calc R . .
O20 O 0.3410(3) 0.9408(2) 0.5550(2) 0.131(2) Uani 1 1 d . . .
C72 C 0.6025(4) 1.0187(3) 0.8145(4) 0.090(2) Uani 1 1 d . . .
H69 H 0.6269 1.0240 0.7889 0.108 Uiso 1 1 calc R . .
C73 C 0.8126(4) 0.5097(3) 0.6976(3) 0.092(2) Uani 1 1 d . . .
H70 H 0.7719 0.5043 0.7017 0.111 Uiso 1 1 calc R . .
C74 C 0.5387(3) 1.0372(3) 0.7995(3) 0.0770(18) Uani 1 1 d . . .
O6 O 1.1837(3) 0.1799(2) 1.0773(2) 0.1091(16) Uani 1 1 d . . .
C75 C 0.5823(3) 0.7423(3) 0.6793(3) 0.088(2) Uani 1 1 d . . .
H71 H 0.5401 0.7353 0.6785 0.105 Uiso 1 1 calc R . .
C76 C 1.0510(3) 0.3914(3) 0.7497(3) 0.0788(19) Uani 1 1 d . . .
H72 H 1.0622 0.3550 0.7719 0.095 Uiso 1 1 calc R . .
C77 C 0.6789(4) 0.7264(3) 0.6762(3) 0.085(2) Uani 1 1 d . . .
C78 C 1.0279(3) 0.1811(4) 0.8974(3) 0.0805(19) Uani 1 1 d . . .
C79 C 1.1244(3) 0.4936(3) 0.9351(3) 0.0805(19) Uani 1 1 d . A .
C80 C 0.3020(4) 0.8635(3) 0.7290(4) 0.0792(19) Uani 1 1 d . . .
C81 C 0.3726(4) 0.7891(3) 0.6225(3) 0.100(2) Uani 1 1 d . . .
C82 C 1.0487(4) 0.2055(3) 0.9569(4) 0.087(2) Uani 1 1 d . . .
C83 C 0.6445(3) 0.8043(3) 0.8339(3) 0.0829(19) Uani 1 1 d . . .
H73 H 0.6491 0.8478 0.8407 0.099 Uiso 1 1 calc R . .
C84 C 0.5243(4) 0.8706(4) 0.6881(3) 0.099(2) Uani 1 1 d . . .
H74 H 0.4992 0.8349 0.6882 0.118 Uiso 1 1 calc R . .
C85 C 1.0138(3) 0.3318(3) 0.8724(3) 0.084(2) Uani 1 1 d . . .
H75 H 1.0574 0.3253 0.8832 0.101 Uiso 1 1 calc R . .
C86 C 0.8588(3) 0.4658(3) 0.7068(3) 0.084(2) Uani 1 1 d . . .
H76 H 0.8558 0.4246 0.7200 0.101 Uiso 1 1 calc R . .
C87 C 0.5256(3) 0.7928(3) 0.8146(3) 0.088(2) Uani 1 1 d . . .
C88 C 1.1584(4) 0.4390(4) 0.9425(4) 0.102(2) Uani 1 1 d . . .
C89 C 0.4993(3) 0.9298(3) 0.6933(3) 0.088(2) Uani 1 1 d . . .
H77 H 0.4587 0.9340 0.6981 0.106 Uiso 1 1 calc R . .
C90 C 0.4366(4) 1.0146(3) 0.9183(3) 0.100(2) Uani 1 1 d . . .
H1 H 0.4333 1.0599 0.9132 0.151 Uiso 1 1 calc R . .
H2 H 0.4210 1.0027 0.9501 0.151 Uiso 1 1 calc R . .
H3 H 0.4119 0.9939 0.8843 0.151 Uiso 1 1 calc R . .
C91 C 0.5062(4) 1.0302(3) 0.8361(3) 0.084(2) Uani 1 1 d . . .
H78 H 0.4638 1.0425 0.8247 0.101 Uiso 1 1 calc R . .
C92 C 0.5099(3) 1.0714(4) 0.7445(3) 0.0814(19) Uani 1 1 d . . .
C93 C 1.0164(4) 0.2480(3) 0.9786(3) 0.095(2) Uani 1 1 d . . .
H79 H 0.9783 0.2651 0.9570 0.114 Uiso 1 1 calc R . .
C94 C 0.6152(3) 0.9163(3) 0.6792(3) 0.089(2) Uani 1 1 d . . .
H80 H 0.6553 0.9119 0.6733 0.107 Uiso 1 1 calc R . .
B1 B 0.6616(4) 0.5430(4) 0.7703(5) 0.093(3) Uani 1 1 d . . .
C95 C 0.5937(4) 0.9854(3) 0.9053(4) 0.086(2) Uani 1 1 d . . .
C96 C 0.9340(3) 0.5222(3) 0.8728(3) 0.092(2) Uani 1 1 d . . .
H81 H 0.9776 0.5272 0.8874 0.111 Uiso 1 1 calc R . .
C97 C 0.3109(4) 0.8615(4) 0.8285(3) 0.104(2) Uani 1 1 d . . .
H4 H 0.3206 0.9046 0.8408 0.156 Uiso 1 1 calc R . .
H5 H 0.3295 0.8331 0.8594 0.156 Uiso 1 1 calc R . .
H6 H 0.2657 0.8557 0.8171 0.156 Uiso 1 1 calc R . .
C98 C 1.1278(4) 0.2010(4) 1.0431(4) 0.099(2) Uani 1 1 d . . .
C99 C 1.1321(3) 0.4937(3) 0.8373(3) 0.0829(19) Uani 1 1 d . A .
H82 H 1.1239 0.5138 0.8019 0.100 Uiso 1 1 calc R . .
C100 C 0.4791(3) 1.0753(3) 0.6432(3) 0.094(2) Uani 1 1 d . . .
H7 H 0.4345 1.0659 0.6326 0.141 Uiso 1 1 calc R . .
H8 H 0.4971 1.0616 0.6132 0.141 Uiso 1 1 calc R . .
H9 H 0.4853 1.1202 0.6489 0.141 Uiso 1 1 calc R . .
C101 C 1.1064(4) 0.1817(3) 0.9872(4) 0.091(2) Uani 1 1 d . . .
H83 H 1.1296 0.1540 0.9708 0.109 Uiso 1 1 calc R . .
C102 C 1.1771(3) 0.4099(3) 0.9000(4) 0.091(2) Uani 1 1 d . A .
H84 H 1.1988 0.3715 0.9068 0.109 Uiso 1 1 calc R . .
C103 C 0.3515(3) 0.7960(3) 0.6683(3) 0.085(2) Uani 1 1 d . . .
H85 H 0.3540 0.7623 0.6936 0.102 Uiso 1 1 calc R . .
C104 C 1.0781(4) 0.4710(3) 0.6940(3) 0.085(2) Uani 1 1 d . . .
H86 H 1.1083 0.4895 0.6785 0.102 Uiso 1 1 calc R . .
C105 C 0.6278(4) 0.9934(3) 0.8661(4) 0.086(2) Uani 1 1 d . . .
C106 C 0.3174(3) 0.8999(3) 0.6398(3) 0.0792(19) Uani 1 1 d . . .
H87 H 0.2947 0.9361 0.6442 0.095 Uiso 1 1 calc R . .
C107 C 0.8889(4) 0.3518(4) 0.8439(3) 0.099(2) Uani 1 1 d . . .
H88 H 0.8452 0.3586 0.8336 0.119 Uiso 1 1 calc R . .
C108 C 0.5285(4) 1.0065(3) 0.8897(4) 0.087(2) Uani 1 1 d . . .
C109 C 1.1639(3) 0.4372(3) 0.8472(3) 0.0825(19) Uani 1 1 d . . .
C110 C 0.9920(3) 0.3919(3) 0.8715(3) 0.0820(19) Uani 1 1 d . . .
H89 H 1.0206 0.4256 0.8799 0.098 Uiso 1 1 calc R . .
C111 C 0.9784(4) 0.1894(3) 0.7962(3) 0.101(2) Uani 1 1 d . . .
H10 H 1.0111 0.1606 0.7924 0.151 Uiso 1 1 calc R . .
H11 H 0.9730 0.2222 0.7678 0.151 Uiso 1 1 calc R . .
H12 H 0.9393 0.1666 0.7912 0.151 Uiso 1 1 calc R . .
C112 C 1.1904(3) 0.3779(3) 0.7110(4) 0.108(3) Uani 1 1 d . . .
H13 H 1.2338 0.3914 0.7190 0.161 Uiso 1 1 calc R . .
H14 H 1.1679 0.3907 0.6730 0.161 Uiso 1 1 calc R . .
H15 H 1.1889 0.3324 0.7140 0.161 Uiso 1 1 calc R . .
B2 B 0.8397(4) 0.7341(4) 0.6573(5) 0.086(3) Uani 1 1 d . . .
C113 C 1.1930(5) 0.3531(4) 1.0080(4) 0.134(3) Uani 1 1 d . . .
H16 H 1.1710 0.3236 0.9792 0.202 Uiso 1 1 calc R A .
H17 H 1.1900 0.3391 1.0449 0.202 Uiso 1 1 calc R . .
H18 H 1.2368 0.3551 1.0080 0.202 Uiso 1 1 calc R . .
C114 C 0.6041(4) 0.8999(3) 0.9652(4) 0.114(3) Uani 1 1 d . . .
H19 H 0.5587 0.8960 0.9552 0.171 Uiso 1 1 calc R . .
H20 H 0.6215 0.8881 1.0045 0.171 Uiso 1 1 calc R . .
H21 H 0.6208 0.8725 0.9412 0.171 Uiso 1 1 calc R . .
C115 C 0.3414(4) 0.8944(3) 0.5959(4) 0.107(3) Uani 1 1 d . . .
C116 C 0.3693(4) 0.8372(4) 0.5842(3) 0.112(3) Uani 1 1 d . . .
C117 C 1.0434(4) 0.2655(3) 1.0365(4) 0.093(2) Uani 1 1 d . . .
C118 C 1.0984(5) 0.2423(4) 1.0678(4) 0.097(2) Uani 1 1 d . . .
C119 C 1.2190(4) 0.1443(5) 1.0509(4) 0.140(3) Uani 1 1 d . . .
H93 H 1.2576 0.1316 1.0783 0.210 Uiso 1 1 calc R . .
H94 H 1.2290 0.1688 1.0211 0.210 Uiso 1 1 calc R . .
H95 H 1.1955 0.1072 1.0346 0.210 Uiso 1 1 calc R . .
C120 C 0.3180(4) 1.0016(3) 0.5671(3) 0.112(3) Uani 1 1 d . . .
H25 H 0.2732 0.9990 0.5632 0.167 Uiso 1 1 calc R . .
H26 H 0.3259 1.0326 0.5409 0.167 Uiso 1 1 calc R . .
H27 H 0.3395 1.0139 0.6056 0.167 Uiso 1 1 calc R . .
C121 C 0.4010(4) 0.6812(3) 0.6433(3) 0.106(3) Uani 1 1 d . . .
H28 H 0.4233 0.6919 0.6820 0.159 Uiso 1 1 calc R . .
H29 H 0.4221 0.6464 0.6305 0.159 Uiso 1 1 calc R . .
H30 H 0.3583 0.6691 0.6417 0.159 Uiso 1 1 calc R . .
C122 C 1.0915(4) 0.2504(4) 1.1631(4) 0.118(3) Uani 1 1 d . . .
H31 H 1.0502 0.2695 1.1517 0.176 Uiso 1 1 calc R . .
H32 H 1.1149 0.2676 1.1993 0.176 Uiso 1 1 calc R . .
H33 H 1.0873 0.2052 1.1665 0.176 Uiso 1 1 calc R . .
C123 C 1.0577(4) 0.6021(4) 0.8205(3) 0.113(3) Uani 1 1 d . . .
H34 H 1.0899 0.5979 0.8005 0.169 Uiso 1 1 calc R A .
H35 H 1.0482 0.6463 0.8236 0.169 Uiso 1 1 calc R . .
H36 H 1.0201 0.5802 0.7997 0.169 Uiso 1 1 calc R . .
C124 C 0.7292(4) 0.9950(6) 0.8536(5) 0.167(5) Uani 1 1 d . . .
H37 H 0.7197 0.9725 0.8178 0.250 Uiso 1 1 calc R . .
H38 H 0.7722 0.9864 0.8747 0.250 Uiso 1 1 calc R . .
H39 H 0.7240 1.0398 0.8463 0.250 Uiso 1 1 calc R . .
C126 C 0.9642(5) 0.3441(4) 1.0265(4) 0.137(3) Uani 1 1 d . . .
H40 H 0.9788 0.3665 0.9979 0.205 Uiso 1 1 calc R . .
H41 H 0.9479 0.3740 1.0488 0.205 Uiso 1 1 calc R . .
H42 H 0.9312 0.3150 1.0081 0.205 Uiso 1 1 calc R . .
C127 C 0.4605(6) 0.8508(5) 0.5490(5) 0.162(4) Uani 1 1 d . . .
H43 H 0.4673 0.8917 0.5672 0.243 Uiso 1 1 calc R . .
H44 H 0.4718 0.8525 0.5135 0.243 Uiso 1 1 calc R . .
H45 H 0.4864 0.8197 0.5736 0.243 Uiso 1 1 calc R . .
C129 C 1.1454(7) 0.5425(5) 1.0200(6) 0.053(5) Uani 0.413(17) 1 d P A 1
H46 H 1.1590 0.5074 1.0457 0.079 Uiso 0.413(17) 1 calc PR A 1
H47 H 1.1276 0.5750 1.0387 0.079 Uiso 0.413(17) 1 calc PR A 1
H48 H 1.1811 0.5594 1.0089 0.079 Uiso 0.413(17) 1 calc PR A 1
C136 C 1.0754(18) 0.4984(11) 1.0072(19) 0.32(2) Uani 0.587(17) 1 d P A 2
H90 H 1.0650 0.5306 1.0312 0.484 Uiso 0.587(17) 1 calc PR A 2
H91 H 1.1028 0.4674 1.0305 0.484 Uiso 0.587(17) 1 calc PR A 2
H92 H 1.0372 0.4781 0.9854 0.484 Uiso 0.587(17) 1 calc PR A 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'
B B 0.0090 0.0039 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 O1 B1 119.3(5) . . ?
C39 O2 B1 121.8(5) . . ?
C46 N1 C49 109.9(5) . . ?
C46 N1 H52 125.1 . . ?
C49 N1 H52 125.1 . . ?
C58 N5 C38 110.8(6) . . ?
C58 N5 H53 124.6 . . ?
C38 N5 H53 124.6 . . ?
C57 O12 B2 121.5(6) . . ?
C78 N3 C61 127.2(6) . . ?
C78 N3 C111 116.4(5) . . ?
C61 N3 C111 116.0(5) . . ?
C67 N6 C77 110.2(6) . . ?
C67 N6 H54 124.9 . . ?
C77 N6 H54 124.9 . . ?
C62 O8 C123 119.0(6) . . ?
C105 O13 C124 116.9(7) . . ?
C81 O18 C121 114.4(5) . . ?
N5 C38 C86 105.7(6) . . ?
N5 C38 C64 123.9(6) . . ?
C86 C38 C64 129.9(7) . . ?
C47 O14 B2 121.0(6) . . ?
O2 C39 C1 121.3(6) . . ?
O2 C39 C45 114.4(5) . . ?
C1 C39 C45 124.3(6) . . ?
C48 N2 C45 111.2(6) . . ?
C48 N2 H55 124.4 . . ?
C45 N2 H55 124.4 . . ?
C108 O15 C90 118.5(6) . . ?
C43 C1 C39 117.2(6) . . ?
C43 C1 H56 121.4 . . ?
C39 C1 H56 121.4 . . ?
C80 N4 C65 124.1(6) . . ?
C80 N4 C97 118.0(6) . . ?
C65 N4 C97 117.0(6) . . ?
C110 C40 C107 117.9(7) . . ?
C110 C40 C49 123.0(7) . . ?
C107 C40 C49 119.1(7) . . ?
C136 O9 C129 87(2) . . ?
C136 O9 C79 127.0(17) . . ?
C129 O9 C79 115.9(8) . . ?
C46 C41 C96 105.4(6) . . ?
C46 C41 H57 127.3 . . ?
C96 C41 H57 127.3 . . ?
C95 O17 C114 113.9(6) . . ?
C87 C42 C59 120.7(6) . . ?
C87 C42 H58 119.7 . . ?
C59 C42 H58 119.7 . . ?
O1 C43 C1 123.2(6) . . ?
O1 C43 C46 112.1(6) . . ?
C1 C43 C46 124.7(6) . . ?
C94 C44 C55 116.5(7) . . ?
C94 C44 H59 121.8 . . ?
C55 C44 H59 121.8 . . ?
C69 C45 N2 105.3(6) . . ?
C69 C45 C39 136.3(7) . . ?
N2 C45 C39 118.3(6) . . ?
N1 C46 C41 108.0(6) . . ?
N1 C46 C43 120.8(6) . . ?
C41 C46 C43 131.2(6) . . ?
O14 C47 C56 120.8(6) . . ?
O14 C47 C77 115.4(6) . . ?
C56 C47 C77 123.8(7) . . ?
C83 C48 N2 105.9(6) . . ?
C83 C48 C87 131.6(6) . . ?
N2 C48 C87 122.4(6) . . ?
C96 C49 N1 107.7(6) . . ?
C96 C49 C40 129.3(7) . . ?
N1 C49 C40 123.0(6) . . ?
C66 C50 C65 123.0(6) . . ?
C66 C50 H60 118.5 . . ?
C65 C50 H60 118.5 . . ?
C116 O19 C127 114.9(7) . . ?
C84 C52 C94 116.0(7) . . ?
C84 C52 C67 123.5(6) . . ?
C94 C52 C67 120.4(6) . . ?
C53 N7 C112 120.0(7) . . ?
C53 N7 C60 121.2(7) . . ?
C112 N7 C60 117.8(7) . . ?
O16 C53 N7 118.7(8) . . ?
O16 C53 C109 120.7(9) . . ?
N7 C53 C109 120.6(9) . . ?
C104 C54 C64 119.6(7) . . ?
C104 C54 H61 120.2 . . ?
C64 C54 H61 120.2 . . ?
C118 O4 C122 118.1(6) . . ?
C117 O5 C126 116.5(6) . . ?
C89 C55 C44 121.9(6) . . ?
C89 C55 N8 120.2(6) . . ?
C44 C55 N8 117.9(6) . . ?
C57 C56 C47 119.0(7) . . ?
C57 C56 H62 120.5 . . ?
C47 C56 H62 120.5 . . ?
O12 C57 C56 123.8(6) . . ?
O12 C57 C58 112.3(7) . . ?
C56 C57 C58 123.9(7) . . ?
N5 C58 C73 107.4(6) . . ?
N5 C58 C57 121.7(6) . . ?
C73 C58 C57 130.6(7) . . ?
C92 N8 C55 125.8(6) . . ?
C92 N8 C100 116.3(6) . . ?
C55 N8 C100 117.8(6) . . ?
C42 C59 C65 122.8(6) . . ?
C42 C59 H63 118.6 . . ?
C65 C59 H63 118.6 . . ?
C76 C60 C104 120.8(7) . . ?
C76 C60 N7 122.0(7) . . ?
C104 C60 N7 117.3(8) . . ?
C68 C61 C85 116.6(7) . . ?
C68 C61 N3 119.5(6) . . ?
C85 C61 N3 123.8(7) . . ?
O8 C62 C79 114.8(7) . . ?
O8 C62 C99 121.2(7) . . ?
C79 C62 C99 123.9(7) . . ?
C77 C63 C75 106.0(6) . . ?
C77 C63 H64 127.0 . . ?
C75 C63 H64 127.0 . . ?
C54 C64 C71 117.6(7) . . ?
C54 C64 C38 122.0(7) . . ?
C71 C64 C38 120.2(7) . . ?
C59 C65 N4 122.8(6) . . ?
C59 C65 C50 115.6(6) . . ?
N4 C65 C50 121.5(6) . . ?
C88 O10 C113 118.7(6) . . ?
C50 C66 C87 118.6(6) . . ?
C50 C66 H65 120.7 . . ?
C87 C66 H65 120.7 . . ?
N6 C67 C75 106.4(6) . . ?
N6 C67 C52 125.7(6) . . ?
C75 C67 C52 127.8(7) . . ?
C61 C68 C107 120.9(7) . . ?
C61 C68 H66 119.6 . . ?
C107 C68 H66 119.6 . . ?
C45 C69 C83 108.7(7) . . ?
C45 C69 H67 125.7 . . ?
C83 C69 H67 125.7 . . ?
C106 C70 C103 120.9(7) . . ?
C106 C70 C80 116.0(6) . . ?
C103 C70 C80 123.0(6) . . ?
C76 C71 C64 121.4(6) . . ?
C76 C71 H68 119.3 . . ?
C64 C71 H68 119.3 . . ?
C115 O20 C120 114.4(6) . . ?
C105 C72 C74 119.2(7) . . ?
C105 C72 H69 120.4 . . ?
C74 C72 H69 120.4 . . ?
C86 C73 C58 106.5(7) . . ?
C86 C73 H70 126.8 . . ?
C58 C73 H70 126.8 . . ?
C91 C74 C72 119.2(7) . . ?
C91 C74 C92 119.4(7) . . ?
C72 C74 C92 121.0(7) . . ?
C98 O6 C119 115.2(7) . . ?
C63 C75 C67 109.2(6) . . ?
C63 C75 H71 125.4 . . ?
C67 C75 H71 125.4 . . ?
C60 C76 C71 120.2(7) . . ?
C60 C76 H72 119.9 . . ?
C71 C76 H72 119.9 . . ?
C63 C77 N6 108.0(6) . . ?
C63 C77 C47 132.8(7) . . ?
N6 C77 C47 119.2(7) . . ?
O3 C78 N3 119.2(7) . . ?
O3 C78 C82 119.8(7) . . ?
N3 C78 C82 120.9(7) . . ?
O9 C79 C88 126.1(7) . . ?
O9 C79 C62 118.4(7) . . ?
C88 C79 C62 115.5(7) . . ?
O7 C80 N4 119.9(7) . . ?
O7 C80 C70 119.6(7) . . ?
N4 C80 C70 120.5(7) . . ?
C103 C81 C116 121.6(7) . . ?
C103 C81 O18 126.9(6) . . ?
C116 C81 O18 111.5(7) . . ?
C93 C82 C101 122.8(8) . . ?
C93 C82 C78 124.1(8) . . ?
C101 C82 C78 113.1(7) . . ?
C48 C83 C69 108.7(6) . . ?
C48 C83 H73 125.7 . . ?
C69 C83 H73 125.7 . . ?
C52 C84 C89 122.9(7) . . ?
C52 C84 H74 118.6 . . ?
C89 C84 H74 118.6 . . ?
C110 C85 C61 123.5(7) . . ?
C110 C85 H75 118.3 . . ?
C61 C85 H75 118.3 . . ?
C73 C86 C38 109.5(6) . . ?
C73 C86 H76 125.2 . . ?
C38 C86 H76 125.2 . . ?
C42 C87 C66 118.6(6) . . ?
C42 C87 C48 121.9(7) . . ?
C66 C87 C48 119.5(6) . . ?
C102 C88 C79 123.3(8) . . ?
C102 C88 O10 124.3(8) . . ?
C79 C88 O10 112.1(8) . . ?
C55 C89 C84 118.3(7) . . ?
C55 C89 H77 120.9 . . ?
C84 C89 H77 120.9 . . ?
O15 C90 H1 109.5 . . ?
O15 C90 H2 109.5 . . ?
H1 C90 H2 109.5 . . ?
O15 C90 H3 109.5 . . ?
H1 C90 H3 109.5 . . ?
H2 C90 H3 109.5 . . ?
C74 C91 C108 125.5(8) . . ?
C74 C91 H78 117.3 . . ?
C108 C91 H78 117.3 . . ?
O11 C92 N8 122.1(7) . . ?
O11 C92 C74 120.1(7) . . ?
N8 C92 C74 117.7(7) . . ?
C82 C93 C117 116.3(8) . . ?
C82 C93 H79 121.9 . . ?
C117 C93 H79 121.9 . . ?
C44 C94 C52 124.3(7) . . ?
C44 C94 H80 117.8 . . ?
C52 C94 H80 117.8 . . ?
F1 B1 F2 110.1(7) . . ?
F1 B1 O2 110.4(7) . . ?
F2 B1 O2 110.6(7) . . ?
F1 B1 O1 109.5(7) . . ?
F2 B1 O1 107.5(7) . . ?
O2 B1 O1 108.8(7) . . ?
O17 C95 C105 121.3(8) . . ?
O17 C95 C108 120.7(7) . . ?
C105 C95 C108 117.8(8) . . ?
C49 C96 C41 109.0(6) . . ?
C49 C96 H81 125.5 . . ?
C41 C96 H81 125.5 . . ?
N4 C97 H4 109.5 . . ?
N4 C97 H5 109.5 . . ?
H4 C97 H5 109.5 . . ?
N4 C97 H6 109.5 . . ?
H4 C97 H6 109.5 . . ?
H5 C97 H6 109.5 . . ?
C118 C98 O6 114.0(9) . . ?
C118 C98 C101 124.6(9) . . ?
O6 C98 C101 121.4(8) . . ?
C109 C99 C62 117.3(7) . . ?
C109 C99 H82 121.3 . . ?
C62 C99 H82 121.3 . . ?
N8 C100 H7 109.5 . . ?
N8 C100 H8 109.5 . . ?
H7 C100 H8 109.5 . . ?
N8 C100 H9 109.5 . . ?
H7 C100 H9 109.5 . . ?
H8 C100 H9 109.5 . . ?
C98 C101 C82 116.2(8) . . ?
C98 C101 H83 121.9 . . ?
C82 C101 H83 121.9 . . ?
C88 C102 C109 119.8(7) . . ?
C88 C102 H84 120.1 . . ?
C109 C102 H84 120.1 . . ?
C81 C103 C70 120.1(7) . . ?
C81 C103 H85 120.0 . . ?
C70 C103 H85 120.0 . . ?
C60 C104 C54 120.1(7) . . ?
C60 C104 H86 120.0 . . ?
C54 C104 H86 120.0 . . ?
C72 C105 O13 123.9(8) . . ?
C72 C105 C95 122.2(8) . . ?
O13 C105 C95 113.9(7) . . ?
C115 C106 C70 118.9(7) . . ?
C115 C106 H87 120.6 . . ?
C70 C106 H87 120.6 . . ?
C68 C107 C40 120.7(7) . . ?
C68 C107 H88 119.6 . . ?
C40 C107 H88 119.6 . . ?
O15 C108 C91 130.4(8) . . ?
O15 C108 C95 113.5(7) . . ?
C91 C108 C95 116.0(8) . . ?
C102 C109 C99 120.1(7) . . ?
C102 C109 C53 116.5(7) . . ?
C99 C109 C53 122.9(7) . . ?
C40 C110 C85 120.5(7) . . ?
C40 C110 H89 119.8 . . ?
C85 C110 H89 119.8 . . ?
N3 C111 H10 109.5 . . ?
N3 C111 H11 109.5 . . ?
H10 C111 H11 109.5 . . ?
N3 C111 H12 109.5 . . ?
H10 C111 H12 109.5 . . ?
H11 C111 H12 109.5 . . ?
N7 C112 H13 109.5 . . ?
N7 C112 H14 109.5 . . ?
H13 C112 H14 109.5 . . ?
N7 C112 H15 109.5 . . ?
H13 C112 H15 109.5 . . ?
H14 C112 H15 109.5 . . ?
F3 B2 F4 112.8(8) . . ?
F3 B2 O12 109.4(7) . . ?
F4 B2 O12 109.2(6) . . ?
F3 B2 O14 106.3(6) . . ?
F4 B2 O14 108.6(7) . . ?
O12 B2 O14 110.5(7) . . ?
O10 C113 H16 109.5 . . ?
O10 C113 H17 109.5 . . ?
H16 C113 H17 109.5 . . ?
O10 C113 H18 109.5 . . ?
H16 C113 H18 109.5 . . ?
H17 C113 H18 109.5 . . ?
O17 C114 H19 109.5 . . ?
O17 C114 H20 109.5 . . ?
H19 C114 H20 109.5 . . ?
O17 C114 H21 109.5 . . ?
H19 C114 H21 109.5 . . ?
H20 C114 H21 109.5 . . ?
C106 C115 O20 126.2(7) . . ?
C106 C115 C116 121.8(7) . . ?
O20 C115 C116 112.0(8) . . ?
O19 C116 C81 123.5(7) . . ?
O19 C116 C115 120.2(7) . . ?
C81 C116 C115 116.3(8) . . ?
C118 C117 O5 116.3(8) . . ?
C118 C117 C93 122.8(7) . . ?
O5 C117 C93 120.8(8) . . ?
C98 C118 C117 117.2(9) . . ?
C98 C118 O4 122.1(9) . . ?
C117 C118 O4 120.6(8) . . ?
O6 C119 H93 109.5 . . ?
O6 C119 H94 109.5 . . ?
H93 C119 H94 109.5 . . ?
O6 C119 H95 109.5 . . ?
H93 C119 H95 109.5 . . ?
H94 C119 H95 109.5 . . ?
O20 C120 H25 109.5 . . ?
O20 C120 H26 109.5 . . ?
H25 C120 H26 109.5 . . ?
O20 C120 H27 109.5 . . ?
H25 C120 H27 109.5 . . ?
H26 C120 H27 109.5 . . ?
O18 C121 H28 109.5 . . ?
O18 C121 H29 109.5 . . ?
H28 C121 H29 109.5 . . ?
O18 C121 H30 109.5 . . ?
H28 C121 H30 109.5 . . ?
H29 C121 H30 109.5 . . ?
O4 C122 H31 109.5 . . ?
O4 C122 H32 109.5 . . ?
H31 C122 H32 109.5 . . ?
O4 C122 H33 109.5 . . ?
H31 C122 H33 109.5 . . ?
H32 C122 H33 109.5 . . ?
O8 C123 H34 109.5 . . ?
O8 C123 H35 109.5 . . ?
H34 C123 H35 109.5 . . ?
O8 C123 H36 109.5 . . ?
H34 C123 H36 109.5 . . ?
H35 C123 H36 109.5 . . ?
O13 C124 H37 109.5 . . ?
O13 C124 H38 109.5 . . ?
H37 C124 H38 109.5 . . ?
O13 C124 H39 109.5 . . ?
H37 C124 H39 109.5 . . ?
H38 C124 H39 109.5 . . ?
O5 C126 H40 109.5 . . ?
O5 C126 H41 109.5 . . ?
H40 C126 H41 109.5 . . ?
O5 C126 H42 109.5 . . ?
H40 C126 H42 109.5 . . ?
H41 C126 H42 109.5 . . ?
O19 C127 H43 109.5 . . ?
O19 C127 H44 109.5 . . ?
H43 C127 H44 109.5 . . ?
O19 C127 H45 109.5 . . ?
H43 C127 H45 109.5 . . ?
H44 C127 H45 109.5 . . ?
O9 C129 H46 109.5 . . ?
O9 C129 H47 109.5 . . ?
O9 C129 H48 109.5 . . ?
O9 C136 H90 109.5 . . ?
O9 C136 H91 109.5 . . ?
H90 C136 H91 109.5 . . ?
O9 C136 H92 109.5 . . ?
H90 C136 H92 109.5 . . ?
H91 C136 H92 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.356(9) . ?
O1 C43 1.310(7) . ?
O1 B1 1.519(10) . ?
O2 C39 1.316(7) . ?
O2 B1 1.466(9) . ?
F2 B1 1.404(11) . ?
O11 C92 1.231(8) . ?
F3 B2 1.362(10) . ?
O7 C80 1.231(8) . ?
N1 C46 1.377(7) . ?
N1 C49 1.379(7) . ?
N1 H52 0.8800 . ?
N5 C58 1.356(7) . ?
N5 C38 1.363(7) . ?
N5 H53 0.8800 . ?
O12 C57 1.317(7) . ?
O12 B2 1.469(10) . ?
O3 C78 1.241(8) . ?
N3 C78 1.369(8) . ?
N3 C61 1.415(8) . ?
N3 C111 1.520(8) . ?
N6 C67 1.331(8) . ?
N6 C77 1.389(8) . ?
N6 H54 0.8800 . ?
O8 C62 1.386(7) . ?
O8 C123 1.438(8) . ?
F4 B2 1.368(10) . ?
O13 C105 1.365(8) . ?
O13 C124 1.414(9) . ?
O18 C81 1.405(8) . ?
O18 C121 1.472(7) . ?
C38 C86 1.403(8) . ?
C38 C64 1.451(9) . ?
O14 C47 1.325(7) . ?
O14 B2 1.517(9) . ?
C39 C1 1.399(8) . ?
C39 C45 1.419(8) . ?
N2 C48 1.367(7) . ?
N2 C45 1.387(7) . ?
N2 H55 0.8800 . ?
O15 C108 1.312(8) . ?
O15 C90 1.424(8) . ?
O16 C53 1.241(9) . ?
C1 C43 1.389(8) . ?
C1 H56 0.9500 . ?
N4 C80 1.338(9) . ?
N4 C65 1.420(8) . ?
N4 C97 1.480(8) . ?
C40 C110 1.358(8) . ?
C40 C107 1.421(10) . ?
C40 C49 1.472(9) . ?
O9 C136 1.25(4) . ?
O9 C129 1.336(15) . ?
O9 C79 1.357(8) . ?
C41 C46 1.416(8) . ?
C41 C96 1.432(9) . ?
C41 H57 0.9500 . ?
O17 C95 1.354(9) . ?
O17 C114 1.426(8) . ?
C42 C87 1.369(9) . ?
C42 C59 1.372(8) . ?
C42 H58 0.9500 . ?
C43 C46 1.441(9) . ?
C44 C94 1.357(9) . ?
C44 C55 1.410(9) . ?
C44 H59 0.9500 . ?
C45 C69 1.363(9) . ?
C47 C56 1.400(9) . ?
C47 C77 1.430(9) . ?
C48 C83 1.363(9) . ?
C48 C87 1.467(9) . ?
C49 C96 1.374(9) . ?
C50 C66 1.357(8) . ?
C50 C65 1.423(8) . ?
C50 H60 0.9500 . ?
O19 C116 1.389(8) . ?
O19 C127 1.505(11) . ?
C52 C84 1.346(8) . ?
C52 C94 1.388(8) . ?
C52 C67 1.477(9) . ?
N7 C53 1.348(10) . ?
N7 C112 1.449(9) . ?
N7 C60 1.489(9) . ?
C53 C109 1.488(10) . ?
C54 C104 1.391(9) . ?
C54 C64 1.402(9) . ?
C54 H61 0.9500 . ?
O4 C118 1.379(9) . ?
O4 C122 1.432(9) . ?
O5 C117 1.399(7) . ?
O5 C126 1.435(9) . ?
C55 C89 1.335(8) . ?
C55 N8 1.451(8) . ?
C56 C57 1.342(9) . ?
C56 H62 0.9500 . ?
C57 C58 1.442(9) . ?
C58 C73 1.408(9) . ?
N8 C92 1.361(8) . ?
N8 C100 1.485(8) . ?
C59 C65 1.401(9) . ?
C59 H63 0.9500 . ?
C60 C76 1.351(9) . ?
C60 C104 1.379(10) . ?
C61 C68 1.380(9) . ?
C61 C85 1.394(9) . ?
C62 C79 1.389(9) . ?
C62 C99 1.414(9) . ?
C63 C77 1.371(9) . ?
C63 C75 1.392(9) . ?
C63 H64 0.9500 . ?
C64 C71 1.409(9) . ?
O10 C88 1.410(9) . ?
O10 C113 1.426(8) . ?
C66 C87 1.453(9) . ?
C66 H65 0.9500 . ?
C67 C75 1.396(8) . ?
C68 C107 1.399(9) . ?
C68 H66 0.9500 . ?
C69 C83 1.397(9) . ?
C69 H67 0.9500 . ?
C70 C106 1.378(9) . ?
C70 C103 1.380(9) . ?
C70 C80 1.517(9) . ?
C71 C76 1.360(8) . ?
C71 H68 0.9500 . ?
O20 C115 1.417(9) . ?
O20 C120 1.463(8) . ?
C72 C105 1.364(10) . ?
C72 C74 1.428(9) . ?
C72 H69 0.9500 . ?
C73 C86 1.369(9) . ?
C73 H70 0.9500 . ?
C74 C91 1.314(9) . ?
C74 C92 1.528(10) . ?
O6 C98 1.384(9) . ?
O6 C119 1.384(9) . ?
C75 H71 0.9500 . ?
C76 H72 0.9500 . ?
C78 C82 1.514(10) . ?
C79 C88 1.383(10) . ?
C81 C103 1.350(9) . ?
C81 C116 1.391(10) . ?
C82 C93 1.361(9) . ?
C82 C101 1.400(9) . ?
C83 H73 0.9500 . ?
C84 C89 1.407(9) . ?
C84 H74 0.9500 . ?
C85 C110 1.375(9) . ?
C85 H75 0.9500 . ?
C86 H76 0.9500 . ?
C88 C102 1.382(10) . ?
C89 H77 0.9500 . ?
C90 H1 0.9800 . ?
C90 H2 0.9800 . ?
C90 H3 0.9800 . ?
C91 C108 1.384(10) . ?
C91 H78 0.9500 . ?
C93 C117 1.446(10) . ?
C93 H79 0.9500 . ?
C94 H80 0.9500 . ?
C95 C105 1.398(9) . ?
C95 C108 1.473(10) . ?
C96 H81 0.9500 . ?
C97 H4 0.9800 . ?
C97 H5 0.9800 . ?
C97 H6 0.9800 . ?
C98 C118 1.346(10) . ?
C98 C101 1.398(10) . ?
C99 C109 1.395(9) . ?
C99 H82 0.9500 . ?
C100 H7 0.9800 . ?
C100 H8 0.9800 . ?
C100 H9 0.9800 . ?
C101 H83 0.9500 . ?
C102 C109 1.388(10) . ?
C102 H84 0.9500 . ?
C103 H85 0.9500 . ?
C104 H86 0.9500 . ?
C106 C115 1.342(10) . ?
C106 H87 0.9500 . ?
C107 H88 0.9500 . ?
C110 H89 0.9500 . ?
C111 H10 0.9800 . ?
C111 H11 0.9800 . ?
C111 H12 0.9800 . ?
C112 H13 0.9800 . ?
C112 H14 0.9800 . ?
C112 H15 0.9800 . ?
C113 H16 0.9800 . ?
C113 H17 0.9800 . ?
C113 H18 0.9800 . ?
C114 H19 0.9800 . ?
C114 H20 0.9800 . ?
C114 H21 0.9800 . ?
C115 C116 1.441(10) . ?
C117 C118 1.358(10) . ?
C119 H93 0.9800 . ?
C119 H94 0.9800 . ?
C119 H95 0.9800 . ?
C120 H25 0.9800 . ?
C120 H26 0.9800 . ?
C120 H27 0.9800 . ?
C121 H28 0.9800 . ?
C121 H29 0.9800 . ?
C121 H30 0.9800 . ?
C122 H31 0.9800 . ?
C122 H32 0.9800 . ?
C122 H33 0.9800 . ?
C123 H34 0.9800 . ?
C123 H35 0.9800 . ?
C123 H36 0.9800 . ?
C124 H37 0.9800 . ?
C124 H38 0.9800 . ?
C124 H39 0.9800 . ?
C126 H40 0.9800 . ?
C126 H41 0.9800 . ?
C126 H42 0.9800 . ?
C127 H43 0.9800 . ?
C127 H44 0.9800 . ?
C127 H45 0.9800 . ?
C129 H46 0.9800 . ?
C129 H47 0.9800 . ?
C129 H48 0.9800 . ?
C136 H90 0.9800 . ?
C136 H91 0.9800 . ?
C136 H92 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C58 N5 C38 C86 0.5(7) . . . . ?
C58 N5 C38 C64 -172.3(6) . . . . ?
B1 O2 C39 C1 -14.3(10) . . . . ?
B1 O2 C39 C45 166.1(7) . . . . ?
O2 C39 C1 C43 -6.9(9) . . . . ?
C45 C39 C1 C43 172.7(6) . . . . ?
B1 O1 C43 C1 13.2(10) . . . . ?
B1 O1 C43 C46 -169.2(7) . . . . ?
C39 C1 C43 O1 7.0(10) . . . . ?
C39 C1 C43 C46 -170.3(6) . . . . ?
C48 N2 C45 C69 2.2(8) . . . . ?
C48 N2 C45 C39 179.9(6) . . . . ?
O2 C39 C45 C69 -176.6(8) . . . . ?
C1 C39 C45 C69 3.8(13) . . . . ?
O2 C39 C45 N2 6.7(9) . . . . ?
C1 C39 C45 N2 -172.8(6) . . . . ?
C49 N1 C46 C41 -1.0(7) . . . . ?
C49 N1 C46 C43 179.6(6) . . . . ?
C96 C41 C46 N1 2.0(7) . . . . ?
C96 C41 C46 C43 -178.8(7) . . . . ?
O1 C43 C46 N1 0.1(9) . . . . ?
C1 C43 C46 N1 177.6(6) . . . . ?
O1 C43 C46 C41 -179.0(6) . . . . ?
C1 C43 C46 C41 -1.5(12) . . . . ?
B2 O14 C47 C56 11.9(10) . . . . ?
B2 O14 C47 C77 -170.0(7) . . . . ?
C45 N2 C48 C83 0.5(7) . . . . ?
C45 N2 C48 C87 179.1(6) . . . . ?
C46 N1 C49 C96 -0.4(8) . . . . ?
C46 N1 C49 C40 -179.7(6) . . . . ?
C110 C40 C49 C96 -8.1(12) . . . . ?
C107 C40 C49 C96 174.7(7) . . . . ?
C110 C40 C49 N1 171.0(6) . . . . ?
C107 C40 C49 N1 -6.2(10) . . . . ?
C112 N7 C53 O16 0.8(9) . . . . ?
C60 N7 C53 O16 169.4(6) . . . . ?
C112 N7 C53 C109 179.1(6) . . . . ?
C60 N7 C53 C109 -12.2(9) . . . . ?
C94 C44 C55 C89 -1.1(11) . . . . ?
C94 C44 C55 N8 -179.8(7) . . . . ?
O14 C47 C56 C57 3.3(11) . . . . ?
C77 C47 C56 C57 -174.6(7) . . . . ?
B2 O12 C57 C56 -3.5(11) . . . . ?
B2 O12 C57 C58 177.6(7) . . . . ?
C47 C56 C57 O12 -7.9(11) . . . . ?
C47 C56 C57 C58 170.9(6) . . . . ?
C38 N5 C58 C73 -2.1(7) . . . . ?
C38 N5 C58 C57 172.1(6) . . . . ?
O12 C57 C58 N5 -5.2(9) . . . . ?
C56 C57 C58 N5 175.9(6) . . . . ?
O12 C57 C58 C73 167.5(7) . . . . ?
C56 C57 C58 C73 -11.4(12) . . . . ?
C89 C55 N8 C92 82.5(9) . . . . ?
C44 C55 N8 C92 -98.8(8) . . . . ?
C89 C55 N8 C100 -93.7(8) . . . . ?
C44 C55 N8 C100 85.1(8) . . . . ?
C87 C42 C59 C65 4.2(11) . . . . ?
C53 N7 C60 C76 -57.8(9) . . . . ?
C112 N7 C60 C76 111.1(8) . . . . ?
C53 N7 C60 C104 120.9(7) . . . . ?
C112 N7 C60 C104 -70.2(8) . . . . ?
C78 N3 C61 C68 -112.3(8) . . . . ?
C111 N3 C61 C68 61.2(8) . . . . ?
C78 N3 C61 C85 71.5(9) . . . . ?
C111 N3 C61 C85 -115.0(8) . . . . ?
C123 O8 C62 C79 -171.5(6) . . . . ?
C123 O8 C62 C99 8.9(9) . . . . ?
C104 C54 C64 C71 -3.1(10) . . . . ?
C104 C54 C64 C38 171.6(6) . . . . ?
N5 C38 C64 C54 -17.7(10) . . . . ?
C86 C38 C64 C54 171.3(7) . . . . ?
N5 C38 C64 C71 156.8(6) . . . . ?
C86 C38 C64 C71 -14.1(11) . . . . ?
C42 C59 C65 N4 -180.0(7) . . . . ?
C42 C59 C65 C50 2.3(10) . . . . ?
C80 N4 C65 C59 80.4(8) . . . . ?
C97 N4 C65 C59 -88.4(8) . . . . ?
C80 N4 C65 C50 -102.0(8) . . . . ?
C97 N4 C65 C50 89.1(8) . . . . ?
C66 C50 C65 C59 -3.7(10) . . . . ?
C66 C50 C65 N4 178.6(6) . . . . ?
C65 C50 C66 C87 -1.2(10) . . . . ?
C77 N6 C67 C75 -2.4(8) . . . . ?
C77 N6 C67 C52 -179.9(7) . . . . ?
C84 C52 C67 N6 -177.7(7) . . . . ?
C94 C52 C67 N6 2.6(11) . . . . ?
C84 C52 C67 C75 5.4(12) . . . . ?
C94 C52 C67 C75 -174.3(7) . . . . ?
C85 C61 C68 C107 1.4(10) . . . . ?
N3 C61 C68 C107 -175.1(6) . . . . ?
N2 C45 C69 C83 -4.1(8) . . . . ?
C39 C45 C69 C83 178.9(8) . . . . ?
C54 C64 C71 C76 2.5(10) . . . . ?
C38 C64 C71 C76 -172.3(6) . . . . ?
N5 C58 C73 C86 2.9(8) . . . . ?
C57 C58 C73 C86 -170.6(7) . . . . ?
C105 C72 C74 C91 1.0(10) . . . . ?
C105 C72 C74 C92 174.1(6) . . . . ?
C77 C63 C75 C67 -4.3(9) . . . . ?
N6 C67 C75 C63 4.2(9) . . . . ?
C52 C67 C75 C63 -178.4(7) . . . . ?
C104 C60 C76 C71 -7.0(10) . . . . ?
N7 C60 C76 C71 171.6(6) . . . . ?
C64 C71 C76 C60 2.5(10) . . . . ?
C75 C63 C77 N6 2.7(8) . . . . ?
C75 C63 C77 C47 -177.1(7) . . . . ?
C67 N6 C77 C63 -0.2(8) . . . . ?
C67 N6 C77 C47 179.6(6) . . . . ?
O14 C47 C77 C63 -179.8(8) . . . . ?
C56 C47 C77 C63 -1.8(13) . . . . ?
O14 C47 C77 N6 0.4(9) . . . . ?
C56 C47 C77 N6 178.4(6) . . . . ?
C61 N3 C78 O3 176.5(6) . . . . ?
C111 N3 C78 O3 3.0(9) . . . . ?
C61 N3 C78 C82 -6.7(10) . . . . ?
C111 N3 C78 C82 179.8(6) . . . . ?
C136 O9 C79 C88 -45(3) . . . . ?
C129 O9 C79 C88 61.6(11) . . . . ?
C136 O9 C79 C62 135(2) . . . . ?
C129 O9 C79 C62 -118.1(8) . . . . ?
O8 C62 C79 O9 1.3(10) . . . . ?
C99 C62 C79 O9 -179.2(7) . . . . ?
O8 C62 C79 C88 -178.5(6) . . . . ?
C99 C62 C79 C88 1.1(11) . . . . ?
C65 N4 C80 O7 -169.2(6) . . . . ?
C97 N4 C80 O7 -0.4(9) . . . . ?
C65 N4 C80 C70 10.0(9) . . . . ?
C97 N4 C80 C70 178.8(6) . . . . ?
C106 C70 C80 O7 43.2(9) . . . . ?
C103 C70 C80 O7 -132.4(7) . . . . ?
C106 C70 C80 N4 -136.0(7) . . . . ?
C103 C70 C80 N4 48.4(10) . . . . ?
C121 O18 C81 C103 4.4(11) . . . . ?
C121 O18 C81 C116 -175.8(7) . . . . ?
O3 C78 C82 C93 -148.6(7) . . . . ?
N3 C78 C82 C93 34.6(10) . . . . ?
O3 C78 C82 C101 33.8(9) . . . . ?
N3 C78 C82 C101 -143.0(6) . . . . ?
N2 C48 C83 C69 -3.1(8) . . . . ?
C87 C48 C83 C69 178.6(7) . . . . ?
C45 C69 C83 C48 4.6(8) . . . . ?
C94 C52 C84 C89 -4.0(11) . . . . ?
C67 C52 C84 C89 176.2(7) . . . . ?
C68 C61 C85 C110 -2.1(10) . . . . ?
N3 C61 C85 C110 174.2(6) . . . . ?
C58 C73 C86 C38 -2.6(8) . . . . ?
N5 C38 C86 C73 1.4(8) . . . . ?
C64 C38 C86 C73 173.6(7) . . . . ?
C59 C42 C87 C66 -9.1(11) . . . . ?
C59 C42 C87 C48 172.6(7) . . . . ?
C50 C66 C87 C42 7.7(10) . . . . ?
C50 C66 C87 C48 -174.0(6) . . . . ?
C83 C48 C87 C42 11.5(12) . . . . ?
N2 C48 C87 C42 -166.6(7) . . . . ?
C83 C48 C87 C66 -166.7(7) . . . . ?
N2 C48 C87 C66 15.1(10) . . . . ?
O9 C79 C88 C102 177.0(8) . . . . ?
C62 C79 C88 C102 -3.3(11) . . . . ?
O9 C79 C88 O10 3.5(11) . . . . ?
C62 C79 C88 O10 -176.8(6) . . . . ?
C113 O10 C88 C102 -1.0(12) . . . . ?
C113 O10 C88 C79 172.4(7) . . . . ?
C44 C55 C89 C84 0.7(11) . . . . ?
N8 C55 C89 C84 179.4(6) . . . . ?
C52 C84 C89 C55 2.0(12) . . . . ?
C72 C74 C91 C108 0.7(10) . . . . ?
C92 C74 C91 C108 -172.5(6) . . . . ?
C55 N8 C92 O11 -177.7(6) . . . . ?
C100 N8 C92 O11 -1.5(9) . . . . ?
C55 N8 C92 C74 1.1(9) . . . . ?
C100 N8 C92 C74 177.3(6) . . . . ?
C91 C74 C92 O11 52.1(9) . . . . ?
C72 C74 C92 O11 -121.0(7) . . . . ?
C91 C74 C92 N8 -126.7(7) . . . . ?
C72 C74 C92 N8 60.2(8) . . . . ?
C101 C82 C93 C117 -2.9(10) . . . . ?
C78 C82 C93 C117 179.7(6) . . . . ?
C55 C44 C94 C52 -1.1(11) . . . . ?
C84 C52 C94 C44 3.6(11) . . . . ?
C67 C52 C94 C44 -176.6(7) . . . . ?
C39 O2 B1 F1 151.3(6) . . . . ?
C39 O2 B1 F2 -86.6(8) . . . . ?
C39 O2 B1 O1 31.2(10) . . . . ?
C43 O1 B1 F1 -151.0(6) . . . . ?
C43 O1 B1 F2 89.4(7) . . . . ?
C43 O1 B1 O2 -30.4(10) . . . . ?
C114 O17 C95 C105 -105.5(8) . . . . ?
C114 O17 C95 C108 78.9(8) . . . . ?
N1 C49 C96 C41 1.7(8) . . . . ?
C40 C49 C96 C41 -179.1(7) . . . . ?
C46 C41 C96 C49 -2.3(8) . . . . ?
C119 O6 C98 C118 -171.4(8) . . . . ?
C119 O6 C98 C101 6.4(10) . . . . ?
O8 C62 C99 C109 -178.9(6) . . . . ?
C79 C62 C99 C109 1.6(10) . . . . ?
C118 C98 C101 C82 -3.3(11) . . . . ?
O6 C98 C101 C82 179.2(6) . . . . ?
C93 C82 C101 C98 4.0(10) . . . . ?
C78 C82 C101 C98 -178.4(6) . . . . ?
C79 C88 C102 C109 2.7(12) . . . . ?
O10 C88 C102 C109 175.4(7) . . . . ?
C116 C81 C103 C70 -0.4(12) . . . . ?
O18 C81 C103 C70 179.4(7) . . . . ?
C106 C70 C103 C81 5.3(11) . . . . ?
C80 C70 C103 C81 -179.4(7) . . . . ?
C76 C60 C104 C54 6.4(10) . . . . ?
N7 C60 C104 C54 -172.3(6) . . . . ?
C64 C54 C104 C60 -1.2(10) . . . . ?
C74 C72 C105 O13 -178.9(6) . . . . ?
C74 C72 C105 C95 -0.7(10) . . . . ?
C124 O13 C105 C72 12.8(11) . . . . ?
C124 O13 C105 C95 -165.5(8) . . . . ?
O17 C95 C105 C72 -176.9(6) . . . . ?
C108 C95 C105 C72 -1.2(10) . . . . ?
O17 C95 C105 O13 1.5(9) . . . . ?
C108 C95 C105 O13 177.2(6) . . . . ?
C103 C70 C106 C115 -8.8(11) . . . . ?
C80 C70 C106 C115 175.5(7) . . . . ?
C61 C68 C107 C40 -1.3(11) . . . . ?
C110 C40 C107 C68 1.9(10) . . . . ?
C49 C40 C107 C68 179.2(6) . . . . ?
C90 O15 C108 C91 -4.0(10) . . . . ?
C90 O15 C108 C95 -179.8(6) . . . . ?
C74 C91 C108 O15 -178.2(7) . . . . ?
C74 C91 C108 C95 -2.5(10) . . . . ?
O17 C95 C108 O15 -5.2(9) . . . . ?
C105 C95 C108 O15 179.1(6) . . . . ?
O17 C95 C108 C91 178.4(6) . . . . ?
C105 C95 C108 C91 2.6(9) . . . . ?
C88 C102 C109 C99 0.2(11) . . . . ?
C88 C102 C109 C53 172.3(7) . . . . ?
C62 C99 C109 C102 -2.2(10) . . . . ?
C62 C99 C109 C53 -173.8(7) . . . . ?
O16 C53 C109 C102 -36.4(9) . . . . ?
N7 C53 C109 C102 145.3(7) . . . . ?
O16 C53 C109 C99 135.5(7) . . . . ?
N7 C53 C109 C99 -42.8(10) . . . . ?
C107 C40 C110 C85 -2.5(10) . . . . ?
C49 C40 C110 C85 -179.8(6) . . . . ?
C61 C85 C110 C40 2.8(11) . . . . ?
C57 O12 B2 F3 133.4(7) . . . . ?
C57 O12 B2 F4 -102.6(7) . . . . ?
C57 O12 B2 O14 16.7(10) . . . . ?
C47 O14 B2 F3 -139.5(7) . . . . ?
C47 O14 B2 F4 98.8(8) . . . . ?
C47 O14 B2 O12 -20.9(11) . . . . ?
C70 C106 C115 O20 -174.8(7) . . . . ?
C70 C106 C115 C116 7.7(12) . . . . ?
C120 O20 C115 C106 7.3(12) . . . . ?
C120 O20 C115 C116 -175.1(7) . . . . ?
C127 O19 C116 C81 -87.3(10) . . . . ?
C127 O19 C116 C115 90.2(10) . . . . ?
C103 C81 C116 O19 176.9(8) . . . . ?
O18 C81 C116 O19 -2.9(12) . . . . ?
C103 C81 C116 C115 -0.7(13) . . . . ?
O18 C81 C116 C115 179.5(7) . . . . ?
C106 C115 C116 O19 179.3(8) . . . . ?
O20 C115 C116 O19 1.5(12) . . . . ?
C106 C115 C116 C81 -3.0(13) . . . . ?
O20 C115 C116 C81 179.2(8) . . . . ?
C126 O5 C117 C118 167.5(7) . . . . ?
C126 O5 C117 C93 -9.7(10) . . . . ?
C82 C93 C117 C118 1.1(11) . . . . ?
C82 C93 C117 O5 178.1(6) . . . . ?
O6 C98 C118 C117 179.3(7) . . . . ?
C101 C98 C118 C117 1.6(12) . . . . ?
O6 C98 C118 O4 2.8(11) . . . . ?
C101 C98 C118 O4 -174.9(7) . . . . ?
O5 C117 C118 C98 -177.6(7) . . . . ?
C93 C117 C118 C98 -0.5(11) . . . . ?
O5 C117 C118 O4 -1.0(10) . . . . ?
C93 C117 C118 O4 176.1(7) . . . . ?
C122 O4 C118 C98 -118.0(8) . . . . ?
C122 O4 C118 C117 65.6(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 -0.005 -0.001 4296 1640 ' '
2 0.074 0.139 0.725 7 1 ' '
3 0.074 0.361 0.225 7 1 ' '
4 0.926 0.639 0.775 7 1 ' '
5 0.926 0.861 0.275 7 1 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181983
