#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:10:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180171 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106766.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_7106766
loop_
_publ_author_name
'Hiromitsu Maeda'
'Kanako Kitaguchi'
'Yohei Haketa'
_publ_section_title
;
 Anion-responsive covalently linked and metal-ridged oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9342
_journal_paper_doi               10.1039/c1cc12822a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C86 H128 B2 Cl2 F4 N6 O4.75'
_chemical_formula_weight         1490.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.21(2)
_cell_angle_beta                 91.74(2)
_cell_angle_gamma                92.92(3)
_cell_formula_units_Z            1
_cell_length_a                   9.681(7)
_cell_length_b                   9.695(7)
_cell_length_c                   22.899(14)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     2136(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK_a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16858
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[_s²(Fo²)+(0.1221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                4766
_reflns_number_total             9234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12822a.txt
_cod_data_source_block           81005-3
_cod_database_code               7106766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2234(4) 0.5744(3) 0.58509(15) 0.0404(8) Uani 1 1 d . . .
H1 H -0.3203 0.5534 0.5855 0.048 Uiso 1 1 calc R . .
C2 C -0.1551(4) 0.6340(3) 0.54031(14) 0.0371(7) Uani 1 1 d . . .
C3 C -0.0131(4) 0.6475(3) 0.55682(13) 0.0374(7) Uani 1 1 d . . .
C4 C 0.0008(3) 0.5958(3) 0.61194(14) 0.0350(7) Uani 1 1 d . . .
C5 C 0.1173(3) 0.5873(3) 0.65007(14) 0.0356(7) Uani 1 1 d . . .
C6 C 0.1086(3) 0.5372(3) 0.70535(13) 0.0347(7) Uani 1 1 d . . .
H2 H 0.0204 0.5230 0.7216 0.042 Uiso 1 1 calc R . .
C7 C 0.2247(3) 0.5084(3) 0.73630(14) 0.0349(7) Uani 1 1 d . . .
C8 C 0.2205(3) 0.4377(3) 0.78894(14) 0.0348(7) Uani 1 1 d . . .
C9 C 0.3250(3) 0.4091(3) 0.82928(15) 0.0375(7) Uani 1 1 d . . .
C10 C 0.2631(3) 0.3421(3) 0.87406(14) 0.0366(7) Uani 1 1 d . . .
C11 C 0.1203(3) 0.3292(3) 0.86036(13) 0.0329(7) Uani 1 1 d . . .
C12 C 0.0043(3) 0.2701(3) 0.89164(13) 0.0328(7) Uani 1 1 d . . .
C13 C -0.1223(3) 0.3323(3) 0.89250(14) 0.0366(7) Uani 1 1 d . . .
H3 H -0.1323 0.4148 0.8737 0.044 Uiso 1 1 calc R . .
C14 C -0.2342(4) 0.2756(3) 0.92038(14) 0.0389(7) Uani 1 1 d . . .
H4 H -0.3189 0.3209 0.9215 0.047 Uiso 1 1 calc R . .
C15 C -0.2228(3) 0.1527(3) 0.94674(13) 0.0356(7) Uani 1 1 d . . .
C16 C -0.0961(3) 0.0905(3) 0.94653(14) 0.0371(7) Uani 1 1 d . . .
H5 H -0.0867 0.0075 0.9650 0.044 Uiso 1 1 calc R . .
C17 C 0.0153(3) 0.1481(3) 0.91980(13) 0.0354(7) Uani 1 1 d . . .
H6 H 0.1011 0.1048 0.9204 0.042 Uiso 1 1 calc R . .
C18 C -0.3415(4) 0.0875(4) 0.97153(14) 0.0405(8) Uani 1 1 d . . .
C19 C -0.4425(4) 0.0315(4) 0.98995(15) 0.0416(8) Uani 1 1 d . . .
C20 C -0.2185(4) 0.6751(4) 0.48403(15) 0.0457(8) Uani 1 1 d . . .
H7 H -0.1670 0.6337 0.4507 0.055 Uiso 1 1 calc R . .
H8 H -0.2079 0.7772 0.4840 0.055 Uiso 1 1 calc R . .
C21 C -0.3706(4) 0.6303(4) 0.47464(17) 0.0550(10) Uani 1 1 d . . .
H9 H -0.3823 0.5293 0.4748 0.082 Uiso 1 1 calc R . .
H10 H -0.4045 0.6576 0.4368 0.082 Uiso 1 1 calc R . .
H11 H -0.4234 0.6750 0.5062 0.082 Uiso 1 1 calc R . .
C22 C 0.0984(4) 0.7083(3) 0.52136(14) 0.0418(8) Uani 1 1 d . . .
H12 H 0.0690 0.6965 0.4793 0.050 Uiso 1 1 calc R . .
H13 H 0.1836 0.6576 0.5261 0.050 Uiso 1 1 calc R . .
C23 C 0.1297(5) 0.8616(4) 0.53997(19) 0.0573(11) Uani 1 1 d . . .
H14 H 0.0442 0.9112 0.5379 0.086 Uiso 1 1 calc R . .
H15 H 0.1970 0.8995 0.5137 0.086 Uiso 1 1 calc R . .
H16 H 0.1681 0.8729 0.5803 0.086 Uiso 1 1 calc R . .
C24 C 0.4774(4) 0.4478(4) 0.82574(18) 0.0502(9) Uani 1 1 d . . .
H17 H 0.5045 0.4332 0.7844 0.060 Uiso 1 1 calc R . .
H18 H 0.5311 0.3860 0.8488 0.060 Uiso 1 1 calc R . .
C25 C 0.5135(5) 0.5972(5) 0.8487(2) 0.0685(13) Uani 1 1 d . . .
H19 H 0.4680 0.6591 0.8235 0.103 Uiso 1 1 calc R . .
H20 H 0.6140 0.6153 0.8486 0.103 Uiso 1 1 calc R . .
H21 H 0.4818 0.6137 0.8888 0.103 Uiso 1 1 calc R . .
C26 C 0.3316(4) 0.3085(4) 0.93039(15) 0.0449(8) Uani 1 1 d . . .
H22 H 0.4329 0.3082 0.9255 0.054 Uiso 1 1 calc R . .
H23 H 0.2990 0.2140 0.9387 0.054 Uiso 1 1 calc R . .
C27 C 0.3023(5) 0.4105(5) 0.98255(17) 0.0706(13) Uani 1 1 d . . .
H24 H 0.3390 0.5035 0.9756 0.106 Uiso 1 1 calc R . .
H25 H 0.3468 0.3817 1.0181 0.106 Uiso 1 1 calc R . .
H26 H 0.2021 0.4121 0.9874 0.106 Uiso 1 1 calc R . .
N1 N -0.1308(3) 0.5510(3) 0.62784(12) 0.0378(6) Uani 1 1 d . . .
H27 H -0.1502 0.5136 0.6604 0.045 Uiso 1 1 calc R . .
N2 N 0.0975(3) 0.3874(3) 0.80938(11) 0.0328(6) Uani 1 1 d . . .
H28 H 0.0158 0.3922 0.7920 0.039 Uiso 1 1 calc R . .
O1 O 0.2394(2) 0.6250(2) 0.63070(10) 0.0401(5) Uani 1 1 d . . .
O2 O 0.3485(2) 0.5446(2) 0.71815(10) 0.0397(5) Uani 1 1 d . . .
B1 B 0.3589(4) 0.6450(4) 0.67323(18) 0.0407(9) Uani 1 1 d . . .
F1 F 0.4772(2) 0.6265(2) 0.64349(9) 0.0520(5) Uani 1 1 d . . .
F2 F 0.3578(2) 0.7776(2) 0.70146(9) 0.0521(5) Uani 1 1 d . . .
Cl1 Cl -0.20180(9) 0.38760(9) 0.74298(4) 0.0429(2) Uani 1 1 d . . .
N3 N -0.1822(3) -0.0546(3) 0.74241(12) 0.0385(6) Uani 1 1 d . . .
C28 C -0.0539(4) 0.0401(3) 0.73849(15) 0.0394(8) Uani 1 1 d . A .
H29 H -0.0210 0.0743 0.7788 0.047 Uiso 1 1 calc R . .
H30 H -0.0803 0.1215 0.7184 0.047 Uiso 1 1 calc R . .
C29 C 0.0665(4) -0.0252(4) 0.70639(17) 0.0465(9) Uani 1 1 d . . .
H31 H 0.1020 -0.0996 0.7286 0.056 Uiso 1 1 calc R A .
H32 H 0.0336 -0.0672 0.6671 0.056 Uiso 1 1 calc R . .
C30 C 0.1824(4) 0.0842(4) 0.69998(18) 0.0522(9) Uani 1 1 d . A .
H33 H 0.2673 0.0372 0.6887 0.063 Uiso 1 1 calc R . .
H34 H 0.2019 0.1381 0.7384 0.063 Uiso 1 1 calc R . .
C31 C 0.1483(5) 0.1840(4) 0.65448(17) 0.0595(11) Uani 1 1 d . . .
H35 H 0.1212 0.1310 0.6170 0.089 Uiso 1 1 calc R A .
H36 H 0.2299 0.2451 0.6493 0.089 Uiso 1 1 calc R . .
H37 H 0.0718 0.2399 0.6679 0.089 Uiso 1 1 calc R . .
C32 C -0.2567(19) -0.1005(19) 0.6865(8) 0.041(3) Uani 0.566(13) 1 d PU A 2
H56 H -0.3286 -0.1724 0.6939 0.049 Uiso 0.566(13) 1 calc PR A 2
H57 H -0.1906 -0.1447 0.6595 0.049 Uiso 0.566(13) 1 calc PR A 2
C33 C -0.3253(11) 0.0114(8) 0.6558(4) 0.053(2) Uani 0.566(13) 1 d P A 2
H58 H -0.4004 0.0477 0.6802 0.063 Uiso 0.566(13) 1 calc PR A 2
H59 H -0.2564 0.0889 0.6522 0.063 Uiso 0.566(13) 1 calc PR A 2
C34 C -0.3847(15) -0.0392(18) 0.5958(8) 0.068(4) Uani 0.566(13) 1 d P A 2
H60 H -0.3085 -0.0678 0.5704 0.082 Uiso 0.566(13) 1 calc PR A 2
H61 H -0.4474 -0.1219 0.5990 0.082 Uiso 0.566(13) 1 calc PR A 2
C35 C -0.4622(13) 0.0665(15) 0.5679(5) 0.111(5) Uani 0.566(13) 1 d P A 2
H62 H -0.5439 0.0879 0.5906 0.166 Uiso 0.566(13) 1 calc PR A 2
H63 H -0.4914 0.0306 0.5278 0.166 Uiso 0.566(13) 1 calc PR A 2
H64 H -0.4025 0.1509 0.5668 0.166 Uiso 0.566(13) 1 calc PR A 2
C32B C -0.236(3) -0.086(3) 0.6756(9) 0.039(4) Uani 0.434(13) 1 d PU A 1
H65 H -0.1728 -0.1490 0.6551 0.046 Uiso 0.434(13) 1 calc PR A 1
H66 H -0.3283 -0.1356 0.6751 0.046 Uiso 0.434(13) 1 calc PR A 1
C33B C -0.2491(14) 0.0391(10) 0.6412(5) 0.048(3) Uani 0.434(13) 1 d P A 1
H67 H -0.2821 0.1173 0.6670 0.058 Uiso 0.434(13) 1 calc PR A 1
H68 H -0.1569 0.0678 0.6274 0.058 Uiso 0.434(13) 1 calc PR A 1
C34B C -0.347(2) 0.007(3) 0.5896(10) 0.069(6) Uani 0.434(13) 1 d P A 1
H69 H -0.3285 -0.0842 0.5693 0.082 Uiso 0.434(13) 1 calc PR A 1
H70 H -0.3336 0.0782 0.5616 0.082 Uiso 0.434(13) 1 calc PR A 1
C35B C -0.5001(18) 0.005(2) 0.6095(7) 0.125(8) Uani 0.434(13) 1 d P A 1
H71 H -0.5093 -0.0517 0.6427 0.187 Uiso 0.434(13) 1 calc PR A 1
H72 H -0.5616 -0.0354 0.5769 0.187 Uiso 0.434(13) 1 calc PR A 1
H73 H -0.5253 0.0995 0.6214 0.187 Uiso 0.434(13) 1 calc PR A 1
C36 C -0.2795(4) 0.0270(3) 0.78162(15) 0.0416(8) Uani 1 1 d . A .
H38 H -0.2287 0.0600 0.8188 0.050 Uiso 1 1 calc R . .
H39 H -0.3047 0.1098 0.7622 0.050 Uiso 1 1 calc R . .
C37 C -0.4118(4) -0.0517(3) 0.79613(17) 0.0451(8) Uani 1 1 d . . .
H40 H -0.3907 -0.1157 0.8261 0.054 Uiso 1 1 calc R A .
H41 H -0.4498 -0.1080 0.7605 0.054 Uiso 1 1 calc R . .
C38 C -0.5197(4) 0.0468(4) 0.81902(16) 0.0450(8) Uani 1 1 d . A .
H42 H -0.4793 0.1071 0.8531 0.054 Uiso 1 1 calc R . .
H43 H -0.5446 0.1069 0.7880 0.054 Uiso 1 1 calc R . .
C39 C -0.6490(4) -0.0294(4) 0.83719(18) 0.0542(10) Uani 1 1 d . . .
H44 H -0.6839 -0.0966 0.8049 0.081 Uiso 1 1 calc R A .
H45 H -0.7196 0.0372 0.8467 0.081 Uiso 1 1 calc R . .
H46 H -0.6275 -0.0782 0.8717 0.081 Uiso 1 1 calc R . .
C40 C -0.1458(4) -0.1873(3) 0.76775(15) 0.0424(8) Uani 1 1 d . A .
H47 H -0.0809 -0.2358 0.7414 0.051 Uiso 1 1 calc R . .
H48 H -0.2310 -0.2480 0.7682 0.051 Uiso 1 1 calc R . .
C41 C -0.0809(4) -0.1683(3) 0.82912(15) 0.0444(8) Uani 1 1 d . . .
H49 H -0.0062 -0.0943 0.8311 0.053 Uiso 1 1 calc R A .
H50 H -0.1516 -0.1388 0.8573 0.053 Uiso 1 1 calc R . .
C42 C -0.0224(5) -0.3005(4) 0.84607(18) 0.0619(12) Uani 1 1 d . A .
H51 H 0.0504 -0.3273 0.8185 0.074 Uiso 1 1 calc R . .
H52 H -0.0967 -0.3751 0.8418 0.074 Uiso 1 1 calc R . .
C43 C 0.0385(6) -0.2906(4) 0.90789(18) 0.0701(13) Uani 1 1 d . . .
H53 H 0.1145 -0.2193 0.9122 0.105 Uiso 1 1 calc R A .
H54 H 0.0737 -0.3803 0.9159 0.105 Uiso 1 1 calc R . .
H55 H -0.0332 -0.2659 0.9357 0.105 Uiso 1 1 calc R . .
O3 O 0.4859(11) 0.6996(11) 0.3225(5) 0.113(6) Uani 0.373(13) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 109.5(3) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 C20 127.1(3) . . ?
C3 C2 C20 125.7(3) . . ?
C4 C3 C2 107.0(3) . . ?
C4 C3 C22 127.9(3) . . ?
C2 C3 C22 125.1(3) . . ?
N1 C4 C3 107.5(3) . . ?
N1 C4 C5 120.6(3) . . ?
C3 C4 C5 131.9(3) . . ?
O1 C5 C6 119.7(3) . . ?
O1 C5 C4 117.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H2 119.5 . . ?
C5 C6 H2 119.5 . . ?
O2 C7 C6 120.2(3) . . ?
O2 C7 C8 116.7(3) . . ?
C6 C7 C8 123.1(3) . . ?
N2 C8 C9 106.8(3) . . ?
N2 C8 C7 121.4(3) . . ?
C9 C8 C7 131.8(3) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 C24 125.9(3) . . ?
C8 C9 C24 125.9(3) . . ?
C9 C10 C11 106.8(3) . . ?
C9 C10 C26 126.9(3) . . ?
C11 C10 C26 125.8(3) . . ?
N2 C11 C10 108.0(3) . . ?
N2 C11 C12 120.6(3) . . ?
C10 C11 C12 131.3(3) . . ?
C13 C12 C17 117.9(3) . . ?
C13 C12 C11 120.3(3) . . ?
C17 C12 C11 121.7(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H3 119.5 . . ?
C12 C13 H3 119.5 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H4 119.8 . . ?
C15 C14 H4 119.8 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C18 120.6(3) . . ?
C16 C15 C18 120.5(3) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H5 119.7 . . ?
C15 C16 H5 119.7 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H6 119.5 . . ?
C12 C17 H6 119.5 . . ?
C19 C18 C15 177.3(4) . . ?
C18 C19 C19 179.2(5) . 2_457 ?
C2 C20 C21 113.7(3) . . ?
C2 C20 H7 108.8 . . ?
C21 C20 H7 108.8 . . ?
C2 C20 H8 108.8 . . ?
C21 C20 H8 108.8 . . ?
H7 C20 H8 107.7 . . ?
C20 C21 H9 109.5 . . ?
C20 C21 H10 109.5 . . ?
H9 C21 H10 109.5 . . ?
C20 C21 H11 109.5 . . ?
H9 C21 H11 109.5 . . ?
H10 C21 H11 109.5 . . ?
C3 C22 C23 111.8(3) . . ?
C3 C22 H12 109.3 . . ?
C23 C22 H12 109.3 . . ?
C3 C22 H13 109.3 . . ?
C23 C22 H13 109.3 . . ?
H12 C22 H13 107.9 . . ?
C22 C23 H14 109.5 . . ?
C22 C23 H15 109.5 . . ?
H14 C23 H15 109.5 . . ?
C22 C23 H16 109.5 . . ?
H14 C23 H16 109.5 . . ?
H15 C23 H16 109.5 . . ?
C9 C24 C25 112.4(3) . . ?
C9 C24 H17 109.1 . . ?
C25 C24 H17 109.1 . . ?
C9 C24 H18 109.1 . . ?
C25 C24 H18 109.1 . . ?
H17 C24 H18 107.9 . . ?
C24 C25 H19 109.5 . . ?
C24 C25 H20 109.5 . . ?
H19 C25 H20 109.5 . . ?
C24 C25 H21 109.5 . . ?
H19 C25 H21 109.5 . . ?
H20 C25 H21 109.5 . . ?
C10 C26 C27 113.1(3) . . ?
C10 C26 H22 109.0 . . ?
C27 C26 H22 109.0 . . ?
C10 C26 H23 109.0 . . ?
C27 C26 H23 109.0 . . ?
H22 C26 H23 107.8 . . ?
C26 C27 H24 109.5 . . ?
C26 C27 H25 109.5 . . ?
H24 C27 H25 109.5 . . ?
C26 C27 H26 109.5 . . ?
H24 C27 H26 109.5 . . ?
H25 C27 H26 109.5 . . ?
C1 N1 C4 108.9(3) . . ?
C1 N1 H27 125.6 . . ?
C4 N1 H27 125.6 . . ?
C11 N2 C8 110.2(3) . . ?
C11 N2 H28 124.9 . . ?
C8 N2 H28 124.9 . . ?
C5 O1 B1 118.3(3) . . ?
C7 O2 B1 118.6(3) . . ?
F1 B1 F2 111.5(3) . . ?
F1 B1 O2 109.3(3) . . ?
F2 B1 O2 108.2(3) . . ?
F1 B1 O1 108.6(3) . . ?
F2 B1 O1 108.2(3) . . ?
O2 B1 O1 111.1(3) . . ?
C32 N3 C40 104.7(7) . . ?
C32 N3 C28 116.0(8) . . ?
C40 N3 C28 110.7(3) . . ?
C32 N3 C36 108.3(7) . . ?
C40 N3 C36 111.2(3) . . ?
C28 N3 C36 106.0(2) . . ?
C32 N3 C32B 12.5(14) . . ?
C40 N3 C32B 110.6(9) . . ?
C28 N3 C32B 103.5(9) . . ?
C36 N3 C32B 114.4(10) . . ?
N3 C28 C29 115.7(3) . . ?
N3 C28 H29 108.4 . . ?
C29 C28 H29 108.4 . . ?
N3 C28 H30 108.4 . . ?
C29 C28 H30 108.4 . . ?
H29 C28 H30 107.4 . . ?
C30 C29 C28 110.4(3) . . ?
C30 C29 H31 109.6 . . ?
C28 C29 H31 109.6 . . ?
C30 C29 H32 109.6 . . ?
C28 C29 H32 109.6 . . ?
H31 C29 H32 108.1 . . ?
C29 C30 C31 113.3(4) . . ?
C29 C30 H33 108.9 . . ?
C31 C30 H33 108.9 . . ?
C29 C30 H34 108.9 . . ?
C31 C30 H34 108.9 . . ?
H33 C30 H34 107.7 . . ?
C30 C31 H35 109.5 . . ?
C30 C31 H36 109.5 . . ?
H35 C31 H36 109.5 . . ?
C30 C31 H37 109.5 . . ?
H35 C31 H37 109.5 . . ?
H36 C31 H37 109.5 . . ?
N3 C32 C33 116.1(12) . . ?
N3 C32 H56 108.3 . . ?
C33 C32 H56 108.3 . . ?
N3 C32 H57 108.3 . . ?
C33 C32 H57 108.3 . . ?
H56 C32 H57 107.4 . . ?
C34 C33 C32 113.2(11) . . ?
C34 C33 H58 108.9 . . ?
C32 C33 H58 108.9 . . ?
C34 C33 H59 108.9 . . ?
C32 C33 H59 108.9 . . ?
H58 C33 H59 107.8 . . ?
C35 C34 C33 113.2(14) . . ?
C35 C34 H60 108.9 . . ?
C33 C34 H60 108.9 . . ?
C35 C34 H61 108.9 . . ?
C33 C34 H61 108.9 . . ?
H60 C34 H61 107.7 . . ?
C34 C35 H62 109.5 . . ?
C34 C35 H63 109.5 . . ?
H62 C35 H63 109.5 . . ?
C34 C35 H64 109.5 . . ?
H62 C35 H64 109.5 . . ?
H63 C35 H64 109.5 . . ?
C33B C32B N3 116.1(15) . . ?
C33B C32B H65 108.3 . . ?
N3 C32B H65 108.3 . . ?
C33B C32B H66 108.3 . . ?
N3 C32B H66 108.3 . . ?
H65 C32B H66 107.4 . . ?
C34B C33B C32B 111.0(13) . . ?
C34B C33B H67 109.4 . . ?
C32B C33B H67 109.4 . . ?
C34B C33B H68 109.4 . . ?
C32B C33B H68 109.4 . . ?
H67 C33B H68 108.0 . . ?
C33B C34B C35B 110.7(17) . . ?
C33B C34B H69 109.5 . . ?
C35B C34B H69 109.5 . . ?
C33B C34B H70 109.5 . . ?
C35B C34B H70 109.5 . . ?
H69 C34B H70 108.1 . . ?
C37 C36 N3 115.6(3) . . ?
C37 C36 H38 108.4 . . ?
N3 C36 H38 108.4 . . ?
C37 C36 H39 108.4 . . ?
N3 C36 H39 108.4 . . ?
H38 C36 H39 107.4 . . ?
C36 C37 C38 111.4(3) . . ?
C36 C37 H40 109.3 . . ?
C38 C37 H40 109.3 . . ?
C36 C37 H41 109.3 . . ?
C38 C37 H41 109.3 . . ?
H40 C37 H41 108.0 . . ?
C39 C38 C37 112.4(3) . . ?
C39 C38 H42 109.1 . . ?
C37 C38 H42 109.1 . . ?
C39 C38 H43 109.1 . . ?
C37 C38 H43 109.1 . . ?
H42 C38 H43 107.9 . . ?
C38 C39 H44 109.5 . . ?
C38 C39 H45 109.5 . . ?
H44 C39 H45 109.5 . . ?
C38 C39 H46 109.5 . . ?
H44 C39 H46 109.5 . . ?
H45 C39 H46 109.5 . . ?
N3 C40 C41 115.0(3) . . ?
N3 C40 H47 108.5 . . ?
C41 C40 H47 108.5 . . ?
N3 C40 H48 108.5 . . ?
C41 C40 H48 108.5 . . ?
H47 C40 H48 107.5 . . ?
C42 C41 C40 111.3(3) . . ?
C42 C41 H49 109.4 . . ?
C40 C41 H49 109.4 . . ?
C42 C41 H50 109.4 . . ?
C40 C41 H50 109.4 . . ?
H49 C41 H50 108.0 . . ?
C41 C42 C43 114.0(3) . . ?
C41 C42 H51 108.7 . . ?
C43 C42 H51 108.7 . . ?
C41 C42 H52 108.7 . . ?
C43 C42 H52 108.7 . . ?
H51 C42 H52 107.6 . . ?
C42 C43 H53 109.5 . . ?
C42 C43 H54 109.5 . . ?
H53 C43 H54 109.5 . . ?
C42 C43 H55 109.5 . . ?
H53 C43 H55 109.5 . . ?
H54 C43 H55 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
C1 N1 1.350(4) . ?
C1 C2 1.390(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(5) . ?
C2 C20 1.505(5) . ?
C3 C4 1.405(5) . ?
C3 C22 1.499(5) . ?
C4 N1 1.394(4) . ?
C4 C5 1.415(5) . ?
C5 O1 1.321(4) . ?
C5 C6 1.400(5) . ?
C6 C7 1.365(5) . ?
C6 H2 0.9500 . ?
C7 O2 1.321(4) . ?
C7 C8 1.441(5) . ?
C8 N2 1.375(4) . ?
C8 C9 1.404(5) . ?
C9 C10 1.397(5) . ?
C9 C24 1.511(5) . ?
C10 C11 1.405(5) . ?
C10 C26 1.502(5) . ?
C11 N2 1.359(4) . ?
C11 C12 1.470(4) . ?
C12 C13 1.393(5) . ?
C12 C17 1.405(4) . ?
C13 C14 1.388(5) . ?
C13 H3 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H4 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C18 1.439(5) . ?
C16 C17 1.375(5) . ?
C16 H5 0.9500 . ?
C17 H6 0.9500 . ?
C18 C19 1.201(5) . ?
C19 C19 1.356(7) 2_457 ?
C20 C21 1.518(5) . ?
C20 H7 0.9900 . ?
C20 H8 0.9900 . ?
C21 H9 0.9800 . ?
C21 H10 0.9800 . ?
C21 H11 0.9800 . ?
C22 C23 1.521(5) . ?
C22 H12 0.9900 . ?
C22 H13 0.9900 . ?
C23 H14 0.9800 . ?
C23 H15 0.9800 . ?
C23 H16 0.9800 . ?
C24 C25 1.514(6) . ?
C24 H17 0.9900 . ?
C24 H18 0.9900 . ?
C25 H19 0.9800 . ?
C25 H20 0.9800 . ?
C25 H21 0.9800 . ?
C26 C27 1.524(6) . ?
C26 H22 0.9900 . ?
C26 H23 0.9900 . ?
C27 H24 0.9800 . ?
C27 H25 0.9800 . ?
C27 H26 0.9800 . ?
N1 H27 0.8800 . ?
N2 H28 0.8800 . ?
O1 B1 1.483(5) . ?
O2 B1 1.481(5) . ?
B1 F1 1.362(5) . ?
B1 F2 1.386(4) . ?
N3 C32 1.471(18) . ?
N3 C40 1.511(4) . ?
N3 C28 1.516(4) . ?
N3 C36 1.522(4) . ?
N3 C32B 1.60(2) . ?
C28 C29 1.530(5) . ?
C28 H29 0.9900 . ?
C28 H30 0.9900 . ?
C29 C30 1.524(5) . ?
C29 H31 0.9900 . ?
C29 H32 0.9900 . ?
C30 C31 1.524(6) . ?
C30 H33 0.9900 . ?
C30 H34 0.9900 . ?
C31 H35 0.9800 . ?
C31 H36 0.9800 . ?
C31 H37 0.9800 . ?
C32 C33 1.51(2) . ?
C32 H56 0.9900 . ?
C32 H57 0.9900 . ?
C33 C34 1.502(19) . ?
C33 H58 0.9900 . ?
C33 H59 0.9900 . ?
C34 C35 1.479(19) . ?
C34 H60 0.9900 . ?
C34 H61 0.9900 . ?
C35 H62 0.9800 . ?
C35 H63 0.9800 . ?
C35 H64 0.9800 . ?
C32B C33B 1.51(3) . ?
C32B H65 0.9900 . ?
C32B H66 0.9900 . ?
C33B C34B 1.49(3) . ?
C33B H67 0.9900 . ?
C33B H68 0.9900 . ?
C34B C35B 1.56(3) . ?
C34B H69 0.9900 . ?
C34B H70 0.9900 . ?
C35B H71 0.9800 . ?
C35B H72 0.9800 . ?
C35B H73 0.9800 . ?
C36 C37 1.519(5) . ?
C36 H38 0.9900 . ?
C36 H39 0.9900 . ?
C37 C38 1.523(5) . ?
C37 H40 0.9900 . ?
C37 H41 0.9900 . ?
C38 C39 1.509(5) . ?
C38 H42 0.9900 . ?
C38 H43 0.9900 . ?
C39 H44 0.9800 . ?
C39 H45 0.9800 . ?
C39 H46 0.9800 . ?
C40 C41 1.513(5) . ?
C40 H47 0.9900 . ?
C40 H48 0.9900 . ?
C41 C42 1.506(5) . ?
C41 H49 0.9900 . ?
C41 H50 0.9900 . ?
C42 C43 1.510(6) . ?
C42 H51 0.9900 . ?
C42 H52 0.9900 . ?
C43 H53 0.9800 . ?
C43 H54 0.9800 . ?
C43 H55 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
N1 C1 C2 C3 0.0(4) . . . . ?
N1 C1 C2 C20 179.1(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C20 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C3 C22 -179.4(3) . . . . ?
C20 C2 C3 C22 1.5(5) . . . . ?
C2 C3 C4 N1 0.5(3) . . . . ?
C22 C3 C4 N1 179.5(3) . . . . ?
C2 C3 C4 C5 -177.7(3) . . . . ?
C22 C3 C4 C5 1.3(6) . . . . ?
N1 C4 C5 O1 176.6(3) . . . . ?
C3 C4 C5 O1 -5.3(5) . . . . ?
N1 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C6 176.9(3) . . . . ?
O1 C5 C6 C7 -9.1(5) . . . . ?
C4 C5 C6 C7 168.6(3) . . . . ?
C5 C6 C7 O2 9.0(5) . . . . ?
C5 C6 C7 C8 -170.4(3) . . . . ?
O2 C7 C8 N2 -175.6(3) . . . . ?
C6 C7 C8 N2 3.8(5) . . . . ?
O2 C7 C8 C9 6.8(5) . . . . ?
C6 C7 C8 C9 -173.8(3) . . . . ?
N2 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 177.5(3) . . . . ?
N2 C8 C9 C24 -178.7(3) . . . . ?
C7 C8 C9 C24 -0.9(6) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C24 C9 C10 C11 178.9(3) . . . . ?
C8 C9 C10 C26 -171.5(3) . . . . ?
C24 C9 C10 C26 6.9(6) . . . . ?
C9 C10 C11 N2 -0.4(3) . . . . ?
C26 C10 C11 N2 171.7(3) . . . . ?
C9 C10 C11 C12 -178.8(3) . . . . ?
C26 C10 C11 C12 -6.7(5) . . . . ?
N2 C11 C12 C13 -36.1(4) . . . . ?
C10 C11 C12 C13 142.1(3) . . . . ?
N2 C11 C12 C17 141.9(3) . . . . ?
C10 C11 C12 C17 -39.9(5) . . . . ?
C17 C12 C13 C14 0.1(5) . . . . ?
C11 C12 C13 C14 178.1(3) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C13 C14 C15 C16 2.4(5) . . . . ?
C13 C14 C15 C18 -175.0(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C18 C15 C16 C17 176.1(3) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C13 C12 C17 C16 1.1(4) . . . . ?
C11 C12 C17 C16 -176.9(3) . . . . ?
C14 C15 C18 C19 75(8) . . . . ?
C16 C15 C18 C19 -102(8) . . . . ?
C15 C18 C19 C19 -33(44) . . . 2_457 ?
C1 C2 C20 C21 -6.9(5) . . . . ?
C3 C2 C20 C21 172.0(3) . . . . ?
C4 C3 C22 C23 -84.3(4) . . . . ?
C2 C3 C22 C23 94.6(4) . . . . ?
C10 C9 C24 C25 -96.8(4) . . . . ?
C8 C9 C24 C25 81.3(5) . . . . ?
C9 C10 C26 C27 100.4(4) . . . . ?
C11 C10 C26 C27 -70.2(4) . . . . ?
C2 C1 N1 C4 0.3(4) . . . . ?
C3 C4 N1 C1 -0.5(3) . . . . ?
C5 C4 N1 C1 178.0(3) . . . . ?
C10 C11 N2 C8 0.3(3) . . . . ?
C12 C11 N2 C8 178.9(3) . . . . ?
C9 C8 N2 C11 0.0(3) . . . . ?
C7 C8 N2 C11 -178.1(3) . . . . ?
C6 C5 O1 B1 -14.5(4) . . . . ?
C4 C5 O1 B1 167.7(3) . . . . ?
C6 C7 O2 B1 14.7(4) . . . . ?
C8 C7 O2 B1 -165.8(3) . . . . ?
C7 O2 B1 F1 -155.1(3) . . . . ?
C7 O2 B1 F2 83.3(3) . . . . ?
C7 O2 B1 O1 -35.3(4) . . . . ?
C5 O1 B1 F1 155.3(3) . . . . ?
C5 O1 B1 F2 -83.6(3) . . . . ?
C5 O1 B1 O2 35.0(4) . . . . ?
C32 N3 C28 C29 -66.1(9) . . . . ?
C40 N3 C28 C29 53.0(4) . . . . ?
C36 N3 C28 C29 173.7(3) . . . . ?
C32B N3 C28 C29 -65.6(10) . . . . ?
N3 C28 C29 C30 174.1(3) . . . . ?
C28 C29 C30 C31 -73.1(4) . . . . ?
C40 N3 C32 C33 170.8(10) . . . . ?
C28 N3 C32 C33 -66.8(13) . . . . ?
C36 N3 C32 C33 52.1(14) . . . . ?
C32B N3 C32 C33 -69(7) . . . . ?
N3 C32 C33 C34 173.1(11) . . . . ?
C32 C33 C34 C35 175.1(13) . . . . ?
C32 N3 C32B C33B 128(8) . . . . ?
C40 N3 C32B C33B -168.1(13) . . . . ?
C28 N3 C32B C33B -49.5(17) . . . . ?
C36 N3 C32B C33B 65.3(17) . . . . ?
N3 C32B C33B C34B -158.3(16) . . . . ?
C32B C33B C34B C35B 76(2) . . . . ?
C32 N3 C36 C37 59.7(8) . . . . ?
C40 N3 C36 C37 -54.9(4) . . . . ?
C28 N3 C36 C37 -175.3(3) . . . . ?
C32B N3 C36 C37 71.4(10) . . . . ?
N3 C36 C37 C38 -162.8(3) . . . . ?
C36 C37 C38 C39 -176.5(3) . . . . ?
C32 N3 C40 C41 -173.8(8) . . . . ?
C28 N3 C40 C41 60.5(4) . . . . ?
C36 N3 C40 C41 -57.0(4) . . . . ?
C32B N3 C40 C41 174.7(9) . . . . ?
N3 C40 C41 C42 -168.6(3) . . . . ?
C40 C41 C42 C43 -177.5(4) . . . . ?
