#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/72/1507232.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_1507232
loop_
_publ_author_name
'Chakraborty, Debashis'
'Rodriguez, Antonio'
'Chen, Eugene Y.-X.'
_publ_section_title
;
 Catalytic Ring-Opening Polymerization of Propylene Oxide by Organoborane
 and Aluminum Lewis Acids
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5470
_journal_paper_doi               10.1021/ma034050a
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'C29.5 H24 B F15 O4'
_chemical_formula_weight         738.30
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.165(3)
_cell_angle_beta                 101.826(3)
_cell_angle_gamma                117.102(3)
_cell_formula_units_Z            2
_cell_length_a                   11.315(2)
_cell_length_b                   11.753(2)
_cell_length_c                   14.410(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1552.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9831
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear color'
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.570
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                3205
_reflns_number_total             4443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma034050asi20030513_012729.cif
_cod_data_source_block           ec13m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29.50 H24 B F15 O4'
_cod_database_code               1507232
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
B1 B 1.4339(5) 0.6298(5) 0.7518(4) 0.0314(11) Uani 1 1 d .
F2 F 1.5356(3) 0.6560(3) 0.57079(19) 0.0496(7) Uani 1 1 d .
F3 F 1.3651(3) 0.5408(3) 0.3773(2) 0.0676(9) Uani 1 1 d .
F4 F 1.0785(3) 0.3821(3) 0.32322(19) 0.0700(9) Uani 1 1 d .
F5 F 0.9648(3) 0.3467(3) 0.4721(2) 0.0563(8) Uani 1 1 d .
F6 F 1.1316(2) 0.4651(2) 0.66675(18) 0.0440(7) Uani 1 1 d .
F8 F 1.5062(3) 0.7061(2) 0.97183(17) 0.0441(7) Uani 1 1 d .
F9 F 1.4294(3) 0.8452(3) 1.0926(2) 0.0601(8) Uani 1 1 d .
F10 F 1.2777(3) 0.9496(3) 1.0158(2) 0.0681(9) Uani 1 1 d .
F11 F 1.2064(3) 0.9111(3) 0.8139(2) 0.0649(9) Uani 1 1 d .
F12 F 1.2776(3) 0.7701(3) 0.69159(19) 0.0484(7) Uani 1 1 d .
F14 F 1.5782(3) 0.8893(2) 0.73228(19) 0.0447(7) Uani 1 1 d .
F15 F 1.8580(3) 1.0737(2) 0.8052(2) 0.0519(7) Uani 1 1 d .
F16 F 2.0437(2) 1.0127(2) 0.8995(2) 0.0491(7) Uani 1 1 d .
F17 F 1.9445(3) 0.7625(3) 0.9149(2) 0.0491(7) Uani 1 1 d .
F18 F 1.6687(2) 0.5784(2) 0.84420(18) 0.0403(6) Uani 1 1 d .
C1 C 1.3427(4) 0.5684(4) 0.6301(3) 0.0313(9) Uani 1 1 d .
C2 C 1.3937(4) 0.5818(4) 0.5510(3) 0.0366(10) Uani 1 1 d .
C3 C 1.3081(5) 0.5222(5) 0.4502(3) 0.0443(11) Uani 1 1 d .
C4 C 1.1643(5) 0.4426(5) 0.4221(3) 0.0479(12) Uani 1 1 d .
C5 C 1.1064(5) 0.4246(4) 0.4971(3) 0.0391(11) Uani 1 1 d .
C6 C 1.1951(4) 0.4864(4) 0.5961(3) 0.0339(10) Uani 1 1 d .
C7 C 1.3881(4) 0.7223(4) 0.8239(3) 0.0302(9) Uani 1 1 d .
C8 C 1.4271(4) 0.7510(4) 0.9282(3) 0.0353(10) Uani 1 1 d .
C9 C 1.3898(5) 0.8238(4) 0.9927(3) 0.0402(11) Uani 1 1 d .
C10 C 1.3148(5) 0.8765(4) 0.9540(4) 0.0460(12) Uani 1 1 d .
C11 C 1.2768(5) 0.8559(4) 0.8522(4) 0.0431(11) Uani 1 1 d .
C12 C 1.3150(4) 0.7810(4) 0.7899(3) 0.0359(10) Uani 1 1 d .
C13 C 1.6074(4) 0.7250(4) 0.7854(3) 0.0304(9) Uani 1 1 d .
C14 C 1.6662(4) 0.8536(4) 0.7769(3) 0.0325(10) Uani 1 1 d .
C15 C 1.8092(4) 0.9494(4) 0.8135(3) 0.0360(10) Uani 1 1 d .
C16 C 1.9033(4) 0.9192(4) 0.8602(3) 0.0358(10) Uani 1 1 d .
C17 C 1.8527(4) 0.7933(4) 0.8684(3) 0.0338(10) Uani 1 1 d .
C18 C 1.7076(4) 0.6994(4) 0.8310(3) 0.0300(9) Uani 1 1 d .
C19 C 1.3726(5) 0.3769(4) 0.7214(3) 0.0387(10) Uani 1 1 d .
H19A H 1.4494 0.3967 0.6931 0.046 Uiso 1 1 calc R
H19B H 1.2809 0.3260 0.6637 0.046 Uiso 1 1 calc R
C20 C 1.3730(5) 0.2904(4) 0.7838(4) 0.0435(11) Uani 1 1 d .
H20A H 1.4607 0.3469 0.8452 0.052 Uiso 1 1 calc R
H20B H 1.3774 0.2131 0.7434 0.052 Uiso 1 1 calc R
C21 C 1.2450(5) 0.2306(5) 0.8186(4) 0.0503(12) Uani 1 1 d .
H21A H 1.1570 0.1892 0.7592 0.060 Uiso 1 1 calc R
H21B H 1.2421 0.1558 0.8406 0.060 Uiso 1 1 calc R
C22 C 1.2445(5) 0.3316(5) 0.9039(4) 0.0447(11) Uani 1 1 d .
H22A H 1.1643 0.2814 0.9255 0.054 Uiso 1 1 calc R
H22B H 1.3336 0.3759 0.9629 0.054 Uiso 1 1 calc R
C40 C 0.6667(12) 0.1445(11) 0.6134(10) 0.206(7) Uani 1 1 d .
H40A H 0.6225 0.1769 0.6568 0.247 Uiso 1 1 calc R
H40B H 0.6902 0.0833 0.6390 0.247 Uiso 1 1 calc R
C41 C 0.5639(8) 0.0666(8) 0.5014(7) 0.109(3) Uani 1 1 d .
H41A H 0.5311 0.1237 0.4781 0.130 Uiso 1 1 calc R
H41B H 0.6115 0.0432 0.4566 0.130 Uiso 1 1 calc R
C42 C 0.9629(10) 0.4907(9) 0.8616(5) 0.101(3) Uani 1 1 d .
H42A H 0.8612 0.4599 0.8447 0.121 Uiso 1 1 calc R
H42B H 1.0068 0.5648 0.8354 0.121 Uiso 1 1 calc R
C43 C 1.0427(9) 0.5516(7) 0.9881(8) 0.124(3) Uani 1 1 d .
H43A H 1.1402 0.5689 1.0071 0.149 Uiso 1 1 calc R
H43B H 1.0464 0.6373 1.0215 0.149 Uiso 1 1 calc R
O1 O 1.3939(3) 0.5058(3) 0.7848(2) 0.0318(7) Uani 1 1 d .
H1B H 1.328(5) 0.484(4) 0.815(3) 0.038 Uiso 1 1 d .
O2 O 1.2317(3) 0.4371(3) 0.8752(2) 0.0412(8) Uani 1 1 d .
H2B H 1.151(6) 0.411(5) 0.845(4) 0.049 Uiso 1 1 d .
O3 O 0.9749(4) 0.3822(4) 0.8152(3) 0.0583(9) Uani 1 1 d D
H3B H 0.925(5) 0.331(5) 0.7521(12) 0.070 Uiso 1 1 d D
O4 O 0.7964(7) 0.2625(6) 0.6160(5) 0.127(2) Uani 1 1 d .
C50 C 0.9185(13) 1.0218(10) 0.4557(8) 0.072(3) Uiso 0.70 1 d P
C51 C 0.8693(14) 0.8905(11) 0.5753(9) 0.086(3) Uiso 0.70 1 d P
C52 C 0.8177(17) 0.9283(16) 0.5254(13) 0.116(4) Uiso 0.60 1 d P
C53 C 1.0349(16) 1.0375(14) 0.4722(11) 0.104(4) Uiso 0.60 1 d P
C54 C 0.942(3) 0.8989(18) 0.5972(13) 0.050(4) Uiso 0.30 1 d P
C55 C 0.863(3) 0.989(2) 0.4713(18) 0.071(6) Uiso 0.30 1 d P
C56 C 0.986(2) 1.0824(18) 0.4132(14) 0.053(4) Uiso 0.30 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'
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
O1 B1 C1 106.6(3) . .
O1 B1 C13 110.0(3) . .
C1 B1 C13 116.1(3) . .
O1 B1 C7 103.7(3) . .
C1 B1 C7 113.8(3) . .
C13 B1 C7 106.1(3) . .
C2 C1 C6 112.7(4) . .
C2 C1 B1 128.0(4) . .
C6 C1 B1 119.2(3) . .
F2 C2 C3 115.9(4) . .
F2 C2 C1 120.4(4) . .
C3 C2 C1 123.7(4) . .
F3 C3 C4 119.1(4) . .
F3 C3 C2 120.5(4) . .
C4 C3 C2 120.5(4) . .
F4 C4 C3 121.3(4) . .
F4 C4 C5 119.9(4) . .
C3 C4 C5 118.8(4) . .
F5 C5 C6 120.8(4) . .
F5 C5 C4 120.5(4) . .
C6 C5 C4 118.7(4) . .
C5 C6 F6 116.0(4) . .
C5 C6 C1 125.5(4) . .
F6 C6 C1 118.4(3) . .
C12 C7 C8 114.0(4) . .
C12 C7 B1 125.3(4) . .
C8 C7 B1 120.6(3) . .
F8 C8 C9 116.1(4) . .
F8 C8 C7 119.8(4) . .
C9 C8 C7 124.1(4) . .
F9 C9 C10 120.4(4) . .
F9 C9 C8 120.6(4) . .
C10 C9 C8 119.0(4) . .
F10 C10 C9 120.3(4) . .
F10 C10 C11 119.8(4) . .
C9 C10 C11 119.9(4) . .
F11 C11 C10 120.3(4) . .
F11 C11 C12 120.4(4) . .
C10 C11 C12 119.3(4) . .
F12 C12 C7 121.2(4) . .
F12 C12 C11 115.2(4) . .
C7 C12 C11 123.6(4) . .
C18 C13 C14 113.5(4) . .
C18 C13 B1 127.7(3) . .
C14 C13 B1 118.5(3) . .
F14 C14 C15 117.0(3) . .
F14 C14 C13 118.7(3) . .
C15 C14 C13 124.2(4) . .
F15 C15 C16 119.6(4) . .
F15 C15 C14 120.8(4) . .
C16 C15 C14 119.5(4) . .
F16 C16 C17 120.1(4) . .
F16 C16 C15 120.7(4) . .
C17 C16 C15 119.1(4) . .
F17 C17 C16 119.7(4) . .
F17 C17 C18 120.5(4) . .
C16 C17 C18 119.7(4) . .
F18 C18 C13 121.2(3) . .
F18 C18 C17 115.0(3) . .
C13 C18 C17 123.8(4) . .
O1 C19 C20 110.0(3) . .
O1 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
O1 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.2 . .
C19 C20 C21 116.0(4) . .
C19 C20 H20A 108.3 . .
C21 C20 H20A 108.3 . .
C19 C20 H20B 108.3 . .
C21 C20 H20B 108.3 . .
H20A C20 H20B 107.4 . .
C22 C21 C20 115.5(4) . .
C22 C21 H21A 108.4 . .
C20 C21 H21A 108.4 . .
C22 C21 H21B 108.4 . .
C20 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
O2 C22 C21 112.9(4) . .
O2 C22 H22A 109.0 . .
C21 C22 H22A 109.0 . .
O2 C22 H22B 109.0 . .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
O4 C40 C41 107.4(10) . .
O4 C40 H40A 110.1 . .
C41 C40 H40A 110.1 . .
O4 C40 H40B 110.3 . .
C41 C40 H40B 110.3 . .
H40A C40 H40B 108.6 . .
C41 C41 C40 106.4(9) 2_656 .
C41 C41 H41A 110.5 2_656 .
C40 C41 H41A 110.5 . .
C41 C41 H41B 110.5 2_656 .
C40 C41 H41B 110.2 . .
H41A C41 H41B 108.7 . .
O3 C42 C43 110.7(5) . .
O3 C42 H42A 109.5 . .
C43 C42 H42A 109.5 . .
O3 C42 H42B 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C43 C43 C42 101.5(10) 2_767 .
C43 C43 H43A 111.5 2_767 .
C42 C43 H43A 111.5 . .
C43 C43 H43B 111.4 2_767 .
C42 C43 H43B 111.5 . .
H43A C43 H43B 109.3 . .
C19 O1 B1 122.6(3) . .
C19 O1 H1B 107(3) . .
B1 O1 H1B 118(3) . .
C22 O2 H2B 112(4) . .
C42 O3 H3B 120(4) . .
C55 C50 C56 161(3) . .
C55 C50 C53 134(3) . .
C56 C50 C53 64.1(12) . .
C55 C50 C53 73(2) . 2_776
C56 C50 C53 125.3(15) . 2_776
C53 C50 C53 61.3(12) . 2_776
C55 C50 C52 20(2) . .
C56 C50 C52 178.2(14) . .
C53 C50 C52 114.3(11) . .
C53 C50 C52 53.0(8) 2_776 .
C55 C50 C54 175(3) . 2_776
C56 C50 C54 16.2(11) . 2_776
C53 C50 C54 48.1(10) . 2_776
C53 C50 C54 109.3(12) 2_776 2_776
C52 C50 C54 162.3(10) . 2_776
C54 C51 C52 140(2) . .
C54 C51 C53 69.4(18) . 2_776
C52 C51 C53 71.1(12) . 2_776
C54 C51 C56 19.2(17) . 2_776
C52 C51 C56 122.0(14) . 2_776
C53 C51 C56 50.9(9) 2_776 2_776
C51 C52 C55 128(2) . .
C51 C52 C53 64.4(11) . 2_776
C55 C52 C53 63.9(15) . 2_776
C51 C52 C54 16.1(10) . .
C55 C52 C54 112.4(17) . .
C53 C52 C54 48.6(9) 2_776 .
C51 C52 C50 117.0(13) . .
C55 C52 C50 11.3(13) . .
C53 C52 C50 52.7(8) 2_776 .
C54 C52 C50 101.2(11) . .
C50 C53 C56 56.4(12) . .
C50 C53 C54 91.1(15) . 2_776
C56 C53 C54 34.9(10) . 2_776
C50 C53 C53 70.0(13) . 2_776
C56 C53 C53 126(2) . 2_776
C54 C53 C53 161(2) 2_776 2_776
C50 C53 C51 122.4(13) . 2_776
C56 C53 C51 66.0(12) . 2_776
C54 C53 C51 31.4(9) 2_776 2_776
C53 C53 C51 167.5(19) 2_776 2_776
C50 C53 C55 145.2(16) . 2_776
C56 C53 C55 158.4(19) . 2_776
C54 C53 C55 123.6(19) 2_776 2_776
C53 C53 C55 75.2(15) 2_776 2_776
C51 C53 C55 92.4(16) 2_776 2_776
C50 C53 C50 118.7(12) . 2_776
C56 C53 C50 175.1(17) . 2_776
C54 C53 C50 149.9(17) 2_776 2_776
C53 C53 C50 48.7(9) 2_776 2_776
C51 C53 C50 118.8(14) 2_776 2_776
C55 C53 C50 26.5(10) 2_776 2_776
C50 C53 C52 166.9(15) . 2_776
C56 C53 C52 110.5(15) . 2_776
C54 C53 C52 75.8(14) 2_776 2_776
C53 C53 C52 123.0(17) 2_776 2_776
C51 C53 C52 44.5(8) 2_776 2_776
C55 C53 C52 47.9(13) 2_776 2_776
C50 C53 C52 74.3(11) 2_776 2_776
C50 C53 C55 16.1(10) . .
C56 C53 C55 72.5(15) . .
C54 C53 C55 107.2(17) 2_776 .
C53 C53 C55 53.9(12) 2_776 .
C51 C53 C55 138.6(14) 2_776 .
C55 C53 C55 129.1(12) 2_776 .
C50 C53 C55 102.6(11) 2_776 .
C52 C53 C55 176.6(14) 2_776 .
C51 C54 C56 142(3) . 2_776
C51 C54 C53 79.2(19) . 2_776
C56 C54 C53 64(2) 2_776 2_776
C51 C54 C52 24.0(14) . .
C56 C54 C52 120(2) 2_776 .
C53 C54 C52 55.7(11) 2_776 .
C51 C54 C50 120(2) . 2_776
C56 C54 C50 24.0(16) 2_776 2_776
C53 C54 C50 40.7(9) 2_776 2_776
C52 C54 C50 96.4(10) . 2_776
C50 C55 C52 148(3) . .
C50 C55 C53 80(2) . 2_776
C52 C55 C53 68.2(15) . 2_776
C50 C55 C53 29.4(18) . .
C52 C55 C53 119.1(19) . .
C53 C55 C53 50.9(12) 2_776 .
C50 C55 C56 11.7(18) . .
C52 C55 C56 160(2) . .
C53 C55 C56 92.0(16) 2_776 .
C53 C55 C56 41.1(9) . .
C54 C56 C50 140(3) 2_776 .
C54 C56 C53 81(2) 2_776 .
C50 C56 C53 59.5(11) . .
C54 C56 C51 18.5(16) 2_776 2_776
C50 C56 C51 122.6(15) . 2_776
C53 C56 C51 63.0(11) . 2_776
C54 C56 C55 146(2) 2_776 .
C50 C56 C55 6.8(11) . .
C53 C56 C55 66.4(14) . .
C51 C56 C55 129.4(14) 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.535(5) .
B1 C1 1.632(6) .
B1 C13 1.643(6) .
B1 C7 1.659(6) .
F2 C2 1.358(5) .
F3 C3 1.349(5) .
F4 C4 1.350(5) .
F5 C5 1.347(5) .
F6 C6 1.367(5) .
F8 C8 1.351(5) .
F9 C9 1.343(5) .
F10 C10 1.356(5) .
F11 C11 1.347(5) .
F12 C12 1.350(5) .
F14 C14 1.349(5) .
F15 C15 1.350(5) .
F16 C16 1.345(5) .
F17 C17 1.351(5) .
F18 C18 1.356(4) .
C1 C2 1.388(6) .
C1 C6 1.393(6) .
C2 C3 1.372(6) .
C3 C4 1.362(7) .
C4 C5 1.381(6) .
C5 C6 1.359(6) .
C7 C12 1.381(6) .
C7 C8 1.389(6) .
C8 C9 1.380(6) .
C9 C10 1.363(7) .
C10 C11 1.371(7) .
C11 C12 1.384(6) .
C13 C18 1.380(6) .
C13 C14 1.395(6) .
C14 C15 1.372(6) .
C15 C16 1.368(6) .
C16 C17 1.367(6) .
C17 C18 1.385(6) .
C19 O1 1.462(5) .
C19 C20 1.504(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.541(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.504(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O2 1.449(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C40 O4 1.475(12) .
C40 C41 1.543(13) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C41 1.557(16) 2_656
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O3 1.378(7) .
C42 C43 1.672(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C43 1.334(15) 2_767
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O1 H1B 0.90(5) .
O2 H2B 0.80(5) .
O3 H3B 0.8600(11) .
C50 C55 0.68(3) .
C50 C56 1.17(2) .
C50 C53 1.207(16) .
C50 C53 1.511(17) 2_776
C50 C52 1.829(19) .
C50 C54 1.85(2) 2_776
C51 C54 0.77(2) .
C51 C52 1.124(16) .
C51 C53 1.446(17) 2_776
C51 C56 1.48(2) 2_776
C52 C55 1.21(3) .
C52 C53 1.52(2) 2_776
C52 C54 1.78(3) .
C53 C56 1.26(2) .
C53 C54 1.38(2) 2_776
C53 C53 1.41(3) 2_776
C53 C51 1.446(17) 2_776
C53 C55 1.47(2) 2_776
C53 C50 1.511(17) 2_776
C53 C52 1.52(2) 2_776
C53 C55 1.75(3) .
C54 C56 0.80(2) 2_776
C54 C53 1.38(2) 2_776
C54 C50 1.85(2) 2_776
C55 C53 1.47(2) 2_776
C55 C56 1.83(3) .
C56 C54 0.80(2) 2_776
C56 C51 1.48(2) 2_776
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1B O2 0.90(5) 1.52(5) 2.413(4) 170(4)
O2 H2B O3 0.80(5) 1.80(5) 2.572(5) 162(5)
O3 H3B O4 0.8600(11) 1.910(19) 2.738(7) 161(5)
