#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103283.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_7103283
loop_
_publ_author_name
'Christinat, Nicolas'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Boron-based rotaxanes by multicomponent self-assembly.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3660
_journal_page_last               3662
_journal_paper_doi               10.1039/b805437a
_journal_year                    2008
_chemical_formula_moiety         'C36 H44 O10, C40 H24 B2 F12 N2 O4'
_chemical_formula_sum            'C76 H68 B2 F12 N2 O14'
_chemical_formula_weight         1482.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 98.670(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7382(12)
_cell_length_b                   16.517(3)
_cell_length_c                   17.832(4)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.818
_cell_measurement_theta_min      3.694
_cell_volume                     3417.7(10)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40239
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick, G.M., 2003'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.105
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      2.106
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.1633
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4567
_refine_ls_wR_factor_ref         0.5002
_reflns_number_gt                4138
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805437a.txt
_cod_data_source_block           rotaxane_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103283
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 -0.5822(7) 0.1243(4) -0.2625(5) 0.068(2) Uani 1 1 d . . .
F2 F -0.7144(5) 0.2135(4) -0.2720(4) 0.0546(19) Uani 1 1 d . . .
F3 F -0.6102(7) 0.2030(6) -0.3604(4) 0.079(3) Uani 1 1 d . . .
F4 F -0.6016(6) 0.4369(4) -0.0928(4) 0.0519(19) Uani 1 1 d . . .
F5 F -0.5817(6) 0.5111(3) -0.1892(4) 0.0447(16) Uani 1 1 d . . .
F6 F -0.4418(6) 0.4993(4) -0.0961(4) 0.0553(19) Uani 1 1 d . . .
O1 O -0.1143(6) 0.3592(4) -0.1813(4) 0.0363(17) Uani 1 1 d . . .
O2 O -0.1505(6) 0.2728(6) -0.2864(4) 0.048(2) Uani 1 1 d . . .
N1 N -0.1467(6) 0.2131(5) -0.1585(5) 0.0315(19) Uani 1 1 d . . .
B1 B -0.1870(10) 0.2920(7) -0.2119(6) 0.033(3) Uani 1 1 d . . .
C1 C -0.0283(9) 0.3652(7) -0.2251(6) 0.041(3) Uani 1 1 d . . .
C2 C 0.0674(10) 0.4160(9) -0.2123(9) 0.062(4) Uani 1 1 d . . .
H2 H 0.0820 0.4507 -0.1695 0.074 Uiso 1 1 calc R . .
C3 C 0.1433(11) 0.4118(14) -0.2696(13) 0.102(9) Uani 1 1 d . . .
H3 H 0.2100 0.4451 -0.2634 0.123 Uiso 1 1 calc R . .
C4 C 0.1245(15) 0.3639(16) -0.3304(12) 0.112(10) Uani 1 1 d . . .
H4 H 0.1753 0.3653 -0.3671 0.135 Uiso 1 1 calc R . .
C5 C 0.0264(13) 0.3099(11) -0.3402(8) 0.076(5) Uani 1 1 d . . .
H5 H 0.0141 0.2725 -0.3811 0.091 Uiso 1 1 calc R . .
C6 C -0.0495(10) 0.3148(9) -0.2873(7) 0.053(4) Uani 1 1 d . . .
C7 C -0.0990(8) 0.1463(7) -0.1811(7) 0.041(3) Uani 1 1 d . . .
H7 H -0.0882 0.1410 -0.2326 0.049 Uiso 1 1 calc R . .
C8 C -0.0640(9) 0.0829(7) -0.1295(8) 0.049(3) Uani 1 1 d . . .
H8 H -0.0333 0.0344 -0.1469 0.059 Uiso 1 1 calc R . .
C9 C -0.0745(9) 0.0914(8) -0.0535(7) 0.047(3) Uani 1 1 d . . .
C10 C -0.1245(10) 0.1604(8) -0.0306(7) 0.047(3) Uani 1 1 d . . .
H10 H -0.1344 0.1680 0.0208 0.056 Uiso 1 1 calc R . .
C11 C -0.1594(10) 0.2172(7) -0.0839(6) 0.043(3) Uani 1 1 d . . .
H11 H -0.1960 0.2640 -0.0678 0.052 Uiso 1 1 calc R . .
C12 C -0.0335(9) 0.0302(7) 0.0061(7) 0.042(3) Uani 1 1 d . . .
H12 H -0.0569 0.0352 0.0547 0.051 Uiso 1 1 calc R . .
C13 C -0.3216(8) 0.3061(7) -0.2136(5) 0.034(2) Uani 1 1 d . . .
C14 C -0.4025(8) 0.2498(7) -0.2469(5) 0.033(2) Uani 1 1 d . . .
H14 H -0.3780 0.2025 -0.2703 0.040 Uiso 1 1 calc R . .
C15 C -0.5209(8) 0.2634(6) -0.2456(5) 0.029(2) Uani 1 1 d . . .
C16 C -0.5597(8) 0.3313(6) -0.2108(6) 0.033(2) Uani 1 1 d . . .
H16 H -0.6398 0.3390 -0.2103 0.039 Uiso 1 1 calc R . .
C17 C -0.4810(8) 0.3875(6) -0.1769(5) 0.030(2) Uani 1 1 d . . .
C18 C -0.3618(9) 0.3750(6) -0.1782(6) 0.036(2) Uani 1 1 d . . .
H18 H -0.3078 0.4136 -0.1548 0.043 Uiso 1 1 calc R . .
C19 C -0.6048(9) 0.2017(7) -0.2855(6) 0.036(2) Uani 1 1 d . . .
C20 C -0.5243(9) 0.4594(6) -0.1397(6) 0.036(2) Uani 1 1 d . . .
O3 O -0.1320(7) -0.3242(6) -0.0362(5) 0.052(2) Uani 1 1 d . . .
O4 O -0.2501(6) -0.1905(5) 0.0211(4) 0.0429(19) Uani 1 1 d . . .
O5 O -0.3830(7) 0.1618(5) 0.0200(4) 0.048(2) Uani 1 1 d . . .
O6 O -0.3039(6) 0.3225(5) 0.0129(4) 0.0424(19) Uani 1 1 d . . .
O7A O -0.058(2) 0.429(2) 0.1183(16) 0.084(8) Uani 0.51(3) 1 d PDU . 1
C21A C -0.055(2) -0.399(2) -0.1403(17) 0.083(12) Uani 0.51(3) 1 d PD . 1
H21A H -0.0916 -0.4317 -0.1837 0.100 Uiso 0.51(3) 1 calc PR . 1
H21B H -0.0481 -0.3428 -0.1596 0.100 Uiso 0.51(3) 1 calc PR . 1
O7B O -0.046(3) 0.4521(17) 0.081(2) 0.117(11) Uani 0.49(3) 1 d PDU . 2
C21B C -0.047(4) -0.454(3) -0.052(3) 0.12(2) Uani 0.49(3) 1 d PD . 2
H21C H -0.0264 -0.4437 0.0034 0.148 Uiso 0.49(3) 1 calc PR . 2
H21D H -0.0790 -0.5093 -0.0579 0.148 Uiso 0.49(3) 1 calc PR . 2
C22 C -0.1381(12) -0.3955(10) -0.0831(9) 0.068(4) Uani 1 1 d D . .
H22A H -0.2175 -0.4002 -0.1108 0.081 Uiso 1 1 calc R . 1
H22B H -0.1239 -0.4434 -0.0496 0.081 Uiso 1 1 calc R . 1
C23 C -0.2024(11) -0.3298(8) 0.0201(7) 0.049(3) Uani 1 1 d . . .
H23A H -0.1792 -0.3771 0.0530 0.059 Uiso 1 1 calc R . .
H23B H -0.2836 -0.3374 -0.0035 0.059 Uiso 1 1 calc R . .
C24 C -0.1919(10) -0.2548(8) 0.0664(7) 0.051(3) Uani 1 1 d . . .
H24A H -0.2273 -0.2628 0.1128 0.062 Uiso 1 1 calc R . .
H24B H -0.1096 -0.2409 0.0816 0.062 Uiso 1 1 calc R . .
C25 C -0.2583(8) -0.1146(7) 0.0542(6) 0.037(3) Uani 1 1 d . . .
C26 C -0.3156(8) -0.0542(8) 0.0051(6) 0.041(3) Uani 1 1 d . . .
C27 C -0.3237(8) 0.0255(7) 0.0351(6) 0.038(3) Uani 1 1 d . . .
C28 C -0.2789(9) 0.0406(8) 0.1125(6) 0.047(3) Uani 1 1 d . . .
H28 H -0.2850 0.0933 0.1327 0.056 Uiso 1 1 calc R . .
C29 C -0.2281(9) -0.0182(7) 0.1573(6) 0.042(3) Uani 1 1 d . . .
H29 H -0.1992 -0.0068 0.2088 0.050 Uiso 1 1 calc R . .
C30 C -0.2168(9) -0.0980(8) 0.1284(6) 0.045(3) Uani 1 1 d . . .
H30 H -0.1807 -0.1393 0.1607 0.054 Uiso 1 1 calc R . .
C31 C -0.3658(9) -0.0713(8) -0.0718(6) 0.045(3) Uani 1 1 d . . .
H31 H -0.3607 -0.1241 -0.0921 0.054 Uiso 1 1 calc R . .
C32 C -0.4208(9) -0.0114(9) -0.1152(6) 0.054(3) Uani 1 1 d . . .
H32 H -0.4551 -0.0228 -0.1658 0.064 Uiso 1 1 calc R . .
C33 C -0.4276(9) 0.0691(9) -0.0857(6) 0.047(3) Uani 1 1 d . . .
H33 H -0.4638 0.1109 -0.1172 0.056 Uiso 1 1 calc R . .
C34 C -0.3830(9) 0.0852(8) -0.0138(6) 0.044(3) Uani 1 1 d . . .
C35 C -0.4430(10) 0.2267(9) -0.0204(8) 0.060(4) Uani 1 1 d . . .
H35A H -0.5271 0.2169 -0.0267 0.072 Uiso 1 1 calc R . .
H35B H -0.4198 0.2316 -0.0714 0.072 Uiso 1 1 calc R . .
C36 C -0.4129(10) 0.3033(9) 0.0247(6) 0.050(3) Uani 1 1 d . . .
H36A H -0.4674 0.3473 0.0066 0.060 Uiso 1 1 calc R . .
H36B H -0.4153 0.2939 0.0793 0.060 Uiso 1 1 calc R . .
C37 C -0.2477(15) 0.3850(7) 0.0621(9) 0.067(4) Uani 1 1 d . . .
H37A H -0.2617 0.3759 0.1149 0.080 Uiso 1 1 calc R . .
H37B H -0.2789 0.4388 0.0454 0.080 Uiso 1 1 calc R . .
C38 C -0.1092(12) 0.3814(8) 0.0581(11) 0.079(6) Uani 1 1 d D . .
H38A H -0.0807 0.3250 0.0635 0.095 Uiso 1 1 calc R . 1
H38B H -0.0926 0.4034 0.0093 0.095 Uiso 1 1 calc R . 1
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'
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
C1 O1 B1 106.4(9) . . ?
C6 O2 B1 105.5(9) . . ?
C7 N1 C11 116.8(10) . . ?
C7 N1 B1 125.5(9) . . ?
C11 N1 B1 117.6(9) . . ?
O1 B1 O2 105.4(9) . . ?
O1 B1 C13 114.8(9) . . ?
O2 B1 C13 115.6(9) . . ?
O1 B1 N1 106.7(8) . . ?
O2 B1 N1 104.7(8) . . ?
C13 B1 N1 109.0(8) . . ?
O1 C1 C6 110.8(10) . . ?
O1 C1 C2 126.6(12) . . ?
C6 C1 C2 122.6(11) . . ?
C1 C2 C3 114.9(17) . . ?
C1 C2 H2 122.6 . . ?
C3 C2 H2 122.6 . . ?
C4 C3 C2 123.7(18) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 119.7(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 117.5(17) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
O2 C6 C1 110.2(9) . . ?
O2 C6 C5 128.2(15) . . ?
C1 C6 C5 121.5(14) . . ?
N1 C7 C8 120.9(11) . . ?
N1 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.1(12) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 118.7(11) . . ?
C10 C9 C12 117.2(11) . . ?
C8 C9 C12 124.1(12) . . ?
C11 C10 C9 117.7(12) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
N1 C11 C10 125.8(11) . . ?
N1 C11 H11 117.1 . . ?
C10 C11 H11 117.1 . . ?
C12 C12 C9 122.2(15) 3 . ?
C12 C12 H12 118.9 3 . ?
C9 C12 H12 118.9 . . ?
C14 C13 C18 118.3(9) . . ?
C14 C13 B1 121.3(9) . . ?
C18 C13 B1 120.3(10) . . ?
C13 C14 C15 119.6(9) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 121.7(9) . . ?
C16 C15 C19 121.2(8) . . ?
C14 C15 C19 117.1(9) . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 C20 118.7(9) . . ?
C18 C17 C20 121.9(9) . . ?
C13 C18 C17 121.3(10) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
F3 C19 F2 105.9(9) . . ?
F3 C19 F1 107.3(10) . . ?
F2 C19 F1 103.2(9) . . ?
F3 C19 C15 113.0(9) . . ?
F2 C19 C15 112.6(8) . . ?
F1 C19 C15 114.0(8) . . ?
F6 C20 F5 108.8(9) . . ?
F6 C20 F4 105.6(9) . . ?
F5 C20 F4 105.2(8) . . ?
F6 C20 C17 113.0(8) . . ?
F5 C20 C17 112.8(9) . . ?
F4 C20 C17 110.9(8) . . ?
C23 O3 C22 112.3(10) . . ?
C25 O4 C24 118.8(8) . . ?
C34 O5 C35 119.7(9) . . ?
C36 O6 C37 115.1(10) . . ?
C38 O7A C21A 107(2) . 3 ?
O7A C21A C22 120(3) 3 . ?
O7A C21A H21A 107.4 3 . ?
C22 C21A H21A 107.4 . . ?
O7A C21A H21B 107.4 3 . ?
C22 C21A H21B 107.4 . . ?
H21A C21A H21B 106.9 . . ?
C21B O7B C38 110(4) 3 . ?
O7B C21B C22 116(3) 3 . ?
O7B C21B H21C 108.3 3 . ?
C22 C21B H21C 108.3 . . ?
O7B C21B H21D 108.3 3 . ?
C22 C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
O3 C22 C21B 110(3) . . ?
O3 C22 C21A 115.9(17) . . ?
C21B C22 C21A 74(2) . . ?
O3 C22 H22A 108.3 . . ?
C21B C22 H22A 135.1 . . ?
C21A C22 H22A 108.3 . . ?
O3 C22 H22B 108.3 . . ?
C21B C22 H22B 37.7 . . ?
C21A C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
O3 C23 C24 109.6(10) . . ?
O3 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O3 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O4 C24 C23 108.2(10) . . ?
O4 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O4 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C30 C25 O4 123.6(11) . . ?
C30 C25 C26 121.3(11) . . ?
O4 C25 C26 115.2(9) . . ?
C25 C26 C27 117.8(9) . . ?
C25 C26 C31 122.4(12) . . ?
C27 C26 C31 119.8(11) . . ?
C34 C27 C28 123.2(12) . . ?
C34 C27 C26 117.5(10) . . ?
C28 C27 C26 119.2(11) . . ?
C29 C28 C27 121.2(12) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.8(10) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.7(11) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C26 119.5(13) . . ?
C32 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C31 C32 C33 120.8(11) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 O5 124.6(12) . . ?
C33 C34 C27 122.2(13) . . ?
O5 C34 C27 113.1(9) . . ?
O5 C35 C36 107.7(10) . . ?
O5 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O5 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O6 C36 C35 105.2(9) . . ?
O6 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O6 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O6 C37 C38 108.2(10) . . ?
O6 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
O6 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
O7A C38 O7B 33.0(12) . . ?
O7A C38 C37 105.4(15) . . ?
O7B C38 C37 116.0(18) . . ?
O7A C38 H38A 110.7 . . ?
O7B C38 H38A 126.6 . . ?
C37 C38 H38A 110.7 . . ?
O7A C38 H38B 110.7 . . ?
O7B C38 H38B 77.8 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
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 C19 1.356(13) . ?
F2 C19 1.358(12) . ?
F3 C19 1.327(12) . ?
F4 C20 1.374(11) . ?
F5 C20 1.335(12) . ?
F6 C20 1.323(13) . ?
O1 C1 1.370(12) . ?
O1 B1 1.455(14) . ?
O2 C6 1.375(16) . ?
O2 B1 1.489(13) . ?
N1 C7 1.328(13) . ?
N1 C11 1.362(14) . ?
N1 B1 1.641(14) . ?
B1 C13 1.594(14) . ?
C1 C6 1.379(19) . ?
C1 C2 1.393(18) . ?
C2 C3 1.46(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.45(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(16) . ?
C5 H5 0.9500 . ?
C7 C8 1.413(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(19) . ?
C9 C12 1.493(17) . ?
C10 C11 1.355(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C12 1.31(2) 3 ?
C12 H12 0.9500 . ?
C13 C14 1.396(15) . ?
C13 C18 1.418(14) . ?
C14 C15 1.412(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(14) . ?
C15 C19 1.518(15) . ?
C16 C17 1.383(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(14) . ?
C17 C20 1.487(14) . ?
C18 H18 0.9500 . ?
O3 C23 1.397(14) . ?
O3 C22 1.441(18) . ?
O4 C25 1.394(14) . ?
O4 C24 1.442(15) . ?
O5 C34 1.401(15) . ?
O5 C35 1.418(15) . ?
O6 C36 1.365(14) . ?
O6 C37 1.447(15) . ?
O7A C38 1.389(17) . ?
O7A C21A 1.41(4) 3 ?
C21A O7A 1.41(4) 3 ?
C21A C22 1.513(18) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
O7B C21B 1.28(5) 3 ?
O7B C38 1.410(19) . ?
C21B O7B 1.28(5) 3 ?
C21B C22 1.489(18) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.482(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.368(15) . ?
C25 C26 1.427(16) . ?
C26 C27 1.430(17) . ?
C26 C31 1.436(15) . ?
C27 C34 1.426(17) . ?
C27 C28 1.423(16) . ?
C28 C29 1.339(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.427(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.358(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.436(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.336(15) . ?
C33 H33 0.9500 . ?
C35 C36 1.51(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.64(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 B1 O2 -12.4(10) . . . . ?
C1 O1 B1 C13 -140.7(9) . . . . ?
C1 O1 B1 N1 98.5(8) . . . . ?
C6 O2 B1 O1 12.1(10) . . . . ?
C6 O2 B1 C13 140.0(9) . . . . ?
C6 O2 B1 N1 -100.2(9) . . . . ?
C7 N1 B1 O1 -115.2(10) . . . . ?
C11 N1 B1 O1 62.5(11) . . . . ?
C7 N1 B1 O2 -3.8(13) . . . . ?
C11 N1 B1 O2 173.9(9) . . . . ?
C7 N1 B1 C13 120.4(10) . . . . ?
C11 N1 B1 C13 -62.0(12) . . . . ?
B1 O1 C1 C6 8.4(11) . . . . ?
B1 O1 C1 C2 -173.4(10) . . . . ?
O1 C1 C2 C3 -178.0(10) . . . . ?
C6 C1 C2 C3 0.1(16) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
B1 O2 C6 C1 -7.4(11) . . . . ?
B1 O2 C6 C5 171.7(11) . . . . ?
O1 C1 C6 O2 -0.5(12) . . . . ?
C2 C1 C6 O2 -178.8(10) . . . . ?
O1 C1 C6 C5 -179.7(10) . . . . ?
C2 C1 C6 C5 2.0(17) . . . . ?
C4 C5 C6 O2 176.8(11) . . . . ?
C4 C5 C6 C1 -4.1(17) . . . . ?
C11 N1 C7 C8 0.3(14) . . . . ?
B1 N1 C7 C8 177.9(9) . . . . ?
N1 C7 C8 C9 -3.0(16) . . . . ?
C7 C8 C9 C10 3.3(16) . . . . ?
C7 C8 C9 C12 -176.1(9) . . . . ?
C8 C9 C10 C11 -1.1(16) . . . . ?
C12 C9 C10 C11 178.4(10) . . . . ?
C7 N1 C11 C10 2.2(17) . . . . ?
B1 N1 C11 C10 -175.6(11) . . . . ?
C9 C10 C11 N1 -1.8(18) . . . . ?
C10 C9 C12 C12 -167.3(13) . . . 3 ?
C8 C9 C12 C12 12.2(19) . . . 3 ?
O1 B1 C13 C14 174.9(9) . . . . ?
O2 B1 C13 C14 51.8(14) . . . . ?
N1 B1 C13 C14 -65.6(12) . . . . ?
O1 B1 C13 C18 -7.9(13) . . . . ?
O2 B1 C13 C18 -130.9(10) . . . . ?
N1 B1 C13 C18 111.6(10) . . . . ?
C18 C13 C14 C15 1.1(14) . . . . ?
B1 C13 C14 C15 178.4(9) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C13 C14 C15 C19 177.5(9) . . . . ?
C14 C15 C16 C17 0.5(14) . . . . ?
C19 C15 C16 C17 -178.1(9) . . . . ?
C15 C16 C17 C18 0.0(14) . . . . ?
C15 C16 C17 C20 -179.7(8) . . . . ?
C14 C13 C18 C17 -0.7(14) . . . . ?
B1 C13 C18 C17 -178.0(9) . . . . ?
C16 C17 C18 C13 0.1(14) . . . . ?
C20 C17 C18 C13 179.8(9) . . . . ?
C16 C15 C19 F3 109.6(11) . . . . ?
C14 C15 C19 F3 -69.0(12) . . . . ?
C16 C15 C19 F2 -10.4(13) . . . . ?
C14 C15 C19 F2 171.0(9) . . . . ?
C16 C15 C19 F1 -127.5(10) . . . . ?
C14 C15 C19 F1 53.9(12) . . . . ?
C16 C17 C20 F6 166.6(9) . . . . ?
C18 C17 C20 F6 -13.1(14) . . . . ?
C16 C17 C20 F5 -69.5(12) . . . . ?
C18 C17 C20 F5 110.8(11) . . . . ?
C16 C17 C20 F4 48.2(13) . . . . ?
C18 C17 C20 F4 -131.4(10) . . . . ?
C23 O3 C22 C21B -92(2) . . . . ?
C23 O3 C22 C21A -173.8(17) . . . . ?
O7B C21B C22 O3 -97(4) 3 . . . ?
O7B C21B C22 C21A 16(4) 3 . . . ?
O7A C21A C22 O3 86(3) 3 . . . ?
O7A C21A C22 C21B -19(4) 3 . . . ?
C22 O3 C23 C24 179.8(10) . . . . ?
C25 O4 C24 C23 176.0(8) . . . . ?
O3 C23 C24 O4 72.2(12) . . . . ?
C24 O4 C25 C30 -2.0(13) . . . . ?
C24 O4 C25 C26 179.0(8) . . . . ?
C30 C25 C26 C27 2.8(13) . . . . ?
O4 C25 C26 C27 -178.2(8) . . . . ?
C30 C25 C26 C31 -176.3(9) . . . . ?
O4 C25 C26 C31 2.7(13) . . . . ?
C25 C26 C27 C34 -178.8(8) . . . . ?
C31 C26 C27 C34 0.2(13) . . . . ?
C25 C26 C27 C28 -2.3(13) . . . . ?
C31 C26 C27 C28 176.8(9) . . . . ?
C34 C27 C28 C29 177.1(10) . . . . ?
C26 C27 C28 C29 0.8(15) . . . . ?
C27 C28 C29 C30 0.4(16) . . . . ?
O4 C25 C30 C29 179.4(9) . . . . ?
C26 C25 C30 C29 -1.7(14) . . . . ?
C28 C29 C30 C25 0.0(15) . . . . ?
C25 C26 C31 C32 179.0(9) . . . . ?
C27 C26 C31 C32 0.0(14) . . . . ?
C26 C31 C32 C33 1.0(16) . . . . ?
C31 C32 C33 C34 -2.3(16) . . . . ?
C32 C33 C34 O5 178.6(9) . . . . ?
C32 C33 C34 C27 2.5(16) . . . . ?
C35 O5 C34 C33 6.3(15) . . . . ?
C35 O5 C34 C27 -177.2(9) . . . . ?
C28 C27 C34 C33 -177.9(10) . . . . ?
C26 C27 C34 C33 -1.5(14) . . . . ?
C28 C27 C34 O5 5.6(13) . . . . ?
C26 C27 C34 O5 -178.0(8) . . . . ?
C34 O5 C35 C36 -171.5(9) . . . . ?
C37 O6 C36 C35 -168.5(10) . . . . ?
O5 C35 C36 O6 75.5(11) . . . . ?
C36 O6 C37 C38 163.5(12) . . . . ?
C21A O7A C38 O7B -93(4) 3 . . . ?
C21A O7A C38 C37 152(2) 3 . . . ?
C21B O7B C38 O7A 125(5) 3 . . . ?
C21B O7B C38 C37 -157(2) 3 . . . ?
O6 C37 C38 O7A -167(2) . . . . ?
O6 C37 C38 O7B 160(2) . . . . ?
