#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004001.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_7004001
loop_
_publ_author_name
'Pritchard, Ruth'
'Barrett, Simon A.'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 The influence of ligand conformation on the thermal spin transitions
 in iron(iii) saltrien complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3159
_journal_page_last               3168
_journal_paper_doi               10.1039/b801892h
_journal_year                    2008
_chemical_formula_moiety         'C20 H24 Fe N4 O2, C24 H20 B, 0.5[C2 H4 Cl2]'
_chemical_formula_sum            'C45 H46 B Cl Fe N4 O2'
_chemical_formula_weight         776.97
_chemical_name_common
;
(1,8-Bis(salicylaldiminato)-3,6-diazaoctane)iron(iii)
tetraphenylborate hemi-(1,2-dichloroethane) solvate
;
_chemical_name_systematic
;
[1,8-Bis(salicylaldiminato)-3,6-diazaoctane]iron(III)
tetraphenylborate hemi-(1,2-dichloroethane) solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.180(5)
_cell_length_b                   10.750(2)
_cell_length_c                   28.620(6)
_cell_measurement_reflns_used    46288
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.42
_cell_volume                     7876(3)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46288
_diffrn_reflns_theta_full        30.87
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.105
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+18.5272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                7881
_reflns_number_total             12336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801892h.txt
_cod_data_source_block           rpfe9bd
_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      'C 2/c'
_cod_database_code               7004001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe1 Fe 0.603245(14) 0.51471(4) 0.616607(12) 0.02363(10) Uani 1 1 d . . .
N2 N 0.61719(8) 0.5358(2) 0.69287(8) 0.0275(5) Uani 1 1 d . . .
C3 C 0.64073(11) 0.6562(3) 0.71253(10) 0.0355(7) Uani 1 1 d . . .
H3A H 0.6783 0.6444 0.7268 0.043 Uiso 1 1 calc R . .
H3B H 0.6232 0.6862 0.7379 0.043 Uiso 1 1 calc R . .
C4 C 0.63431(12) 0.7523(3) 0.67204(11) 0.0360(7) Uani 1 1 d . . .
H4A H 0.5980 0.7837 0.6645 0.043 Uiso 1 1 calc R . .
H4B H 0.6580 0.8236 0.6819 0.043 Uiso 1 1 calc R . .
N5 N 0.64714(9) 0.6907(2) 0.62879(9) 0.0288(5) Uani 1 1 d . . .
H5 H 0.6359 0.7422 0.6025 0.035 Uiso 1 1 calc R . .
C6 C 0.70432(11) 0.6677(3) 0.63372(11) 0.0347(6) Uani 1 1 d . . .
H6A H 0.7196 0.6366 0.6662 0.042 Uiso 1 1 calc R . .
H6B H 0.7223 0.7458 0.6285 0.042 Uiso 1 1 calc R . .
C7 C 0.71095(11) 0.5709(3) 0.59644(12) 0.0360(7) Uani 1 1 d . . .
H7A H 0.6974 0.6038 0.5639 0.043 Uiso 1 1 calc R . .
H7B H 0.7484 0.5504 0.5996 0.043 Uiso 1 1 calc R . .
N8 N 0.68096(9) 0.4570(2) 0.60473(8) 0.0310(5) Uani 1 1 d . . .
H8 H 0.6990 0.4159 0.6318 0.037 Uiso 1 1 calc R . .
C9 C 0.67110(13) 0.3687(3) 0.56364(10) 0.0374(7) Uani 1 1 d . . .
H9A H 0.6564 0.2901 0.5732 0.045 Uiso 1 1 calc R . .
H9B H 0.7044 0.3492 0.5539 0.045 Uiso 1 1 calc R . .
C10 C 0.63244(13) 0.4278(3) 0.52139(10) 0.0387(7) Uani 1 1 d . . .
H10A H 0.6517 0.4786 0.5019 0.046 Uiso 1 1 calc R . .
H10B H 0.6132 0.3618 0.5008 0.046 Uiso 1 1 calc R . .
N11 N 0.59483(9) 0.5079(2) 0.54068(7) 0.0266(5) Uani 1 1 d . . .
C12 C 0.60665(10) 0.4542(3) 0.72301(9) 0.0314(6) Uani 1 1 d . . .
H12 H 0.6120 0.4788 0.7555 0.038 Uiso 1 1 calc R . .
C13 C 0.58764(10) 0.3299(3) 0.71165(9) 0.0313(6) Uani 1 1 d . . .
C14 C 0.57893(10) 0.2776(3) 0.66425(10) 0.0298(6) Uani 1 1 d . . .
C15 C 0.56383(12) 0.1516(3) 0.65773(12) 0.0370(7) Uani 1 1 d . . .
H15 H 0.5587 0.1153 0.6268 0.044 Uiso 1 1 calc R . .
C16 C 0.55645(12) 0.0796(3) 0.69666(13) 0.0448(8) Uani 1 1 d . . .
H16 H 0.5460 -0.0048 0.6918 0.054 Uiso 1 1 calc R . .
C17 C 0.56429(13) 0.1308(4) 0.74289(13) 0.0502(9) Uani 1 1 d . . .
H17 H 0.5590 0.0813 0.7690 0.060 Uiso 1 1 calc R . .
C18 C 0.57967(12) 0.2530(4) 0.75011(11) 0.0425(8) Uani 1 1 d . . .
H18 H 0.5851 0.2869 0.7814 0.051 Uiso 1 1 calc R . .
O19 O 0.58452(8) 0.34518(19) 0.62639(6) 0.0331(4) Uani 1 1 d . . .
C20 C 0.56379(11) 0.5770(3) 0.51033(9) 0.0288(6) Uani 1 1 d . . .
H20 H 0.5657 0.5693 0.4777 0.035 Uiso 1 1 calc R . .
C21 C 0.52619(10) 0.6653(3) 0.52171(9) 0.0276(5) Uani 1 1 d . . .
C22 C 0.51576(10) 0.6790(3) 0.56881(9) 0.0260(5) Uani 1 1 d . . .
C23 C 0.47986(12) 0.7720(3) 0.57630(11) 0.0382(7) Uani 1 1 d . . .
H23 H 0.4725 0.7828 0.6072 0.046 Uiso 1 1 calc R . .
C24 C 0.45530(14) 0.8477(4) 0.53874(12) 0.0505(9) Uani 1 1 d . . .
H24 H 0.4321 0.9111 0.5445 0.061 Uiso 1 1 calc R . .
C25 C 0.46437(15) 0.8314(4) 0.49198(13) 0.0561(11) Uani 1 1 d . . .
H25 H 0.4466 0.8817 0.4664 0.067 Uiso 1 1 calc R . .
C26 C 0.49912(13) 0.7420(3) 0.48401(11) 0.0417(8) Uani 1 1 d . . .
H26 H 0.5052 0.7312 0.4527 0.050 Uiso 1 1 calc R . .
O27 O 0.53848(7) 0.60724(19) 0.60536(6) 0.0291(4) Uani 1 1 d . . .
B28 B 0.27836(10) 0.5227(3) 0.62110(9) 0.0184(5) Uani 1 1 d . . .
C29 C 0.33364(9) 0.4426(2) 0.62239(8) 0.0202(5) Uani 1 1 d . . .
C30 C 0.38270(10) 0.5012(2) 0.62525(9) 0.0239(5) Uani 1 1 d . . .
H30 H 0.3843 0.5895 0.6263 0.029 Uiso 1 1 calc R . .
C31 C 0.42945(10) 0.4341(3) 0.62660(9) 0.0271(5) Uani 1 1 d . . .
H31 H 0.4614 0.4774 0.6284 0.032 Uiso 1 1 calc R . .
C32 C 0.42873(10) 0.3045(3) 0.62530(9) 0.0278(5) Uani 1 1 d . . .
H32 H 0.4600 0.2588 0.6264 0.033 Uiso 1 1 calc R . .
C33 C 0.38098(10) 0.2426(3) 0.62232(9) 0.0259(5) Uani 1 1 d . . .
H33 H 0.3798 0.1543 0.6215 0.031 Uiso 1 1 calc R . .
C34 C 0.33488(10) 0.3111(2) 0.62059(9) 0.0237(5) Uani 1 1 d . . .
H34 H 0.3030 0.2670 0.6181 0.028 Uiso 1 1 calc R . .
C35 C 0.22953(10) 0.4656(2) 0.57910(8) 0.0206(5) Uani 1 1 d . . .
C36 C 0.23873(10) 0.4086(2) 0.53688(8) 0.0214(5) Uani 1 1 d . . .
H36 H 0.2736 0.4043 0.5324 0.026 Uiso 1 1 calc R . .
C37 C 0.19860(10) 0.3582(2) 0.50133(9) 0.0245(5) Uani 1 1 d . . .
H37 H 0.2069 0.3209 0.4738 0.029 Uiso 1 1 calc R . .
C38 C 0.14683(11) 0.3626(2) 0.50636(9) 0.0263(5) Uani 1 1 d . . .
H38 H 0.1198 0.3271 0.4828 0.032 Uiso 1 1 calc R . .
C39 C 0.13533(10) 0.4206(3) 0.54709(9) 0.0275(5) Uani 1 1 d . . .
H39 H 0.1002 0.4260 0.5509 0.033 Uiso 1 1 calc R . .
C40 C 0.17623(10) 0.4709(2) 0.58244(9) 0.0244(5) Uani 1 1 d . . .
H40 H 0.1676 0.5098 0.6096 0.029 Uiso 1 1 calc R . .
C41 C 0.26035(9) 0.5150(2) 0.67345(8) 0.0189(4) Uani 1 1 d . . .
C42 C 0.27543(10) 0.4189(2) 0.70736(8) 0.0216(5) Uani 1 1 d . . .
H42 H 0.3000 0.3589 0.7016 0.026 Uiso 1 1 calc R . .
C43 C 0.25544(11) 0.4084(2) 0.74939(9) 0.0263(5) Uani 1 1 d . . .
H43 H 0.2672 0.3433 0.7715 0.032 Uiso 1 1 calc R . .
C44 C 0.21846(11) 0.4937(3) 0.75858(9) 0.0280(6) Uani 1 1 d . . .
H44 H 0.2046 0.4864 0.7866 0.034 Uiso 1 1 calc R . .
C45 C 0.20221(10) 0.5901(2) 0.72586(9) 0.0249(5) Uani 1 1 d . . .
H45 H 0.1769 0.6484 0.7315 0.030 Uiso 1 1 calc R . .
C46 C 0.22326(10) 0.6007(2) 0.68477(8) 0.0224(5) Uani 1 1 d . . .
H46 H 0.2123 0.6681 0.6636 0.027 Uiso 1 1 calc R . .
C47 C 0.29113(9) 0.6685(2) 0.60759(8) 0.0198(4) Uani 1 1 d . . .
C48 C 0.29268(10) 0.7015(2) 0.55964(8) 0.0220(5) Uani 1 1 d . . .
H48 H 0.2794 0.6444 0.5347 0.026 Uiso 1 1 calc R . .
C49 C 0.31313(10) 0.8156(2) 0.54778(9) 0.0248(5) Uani 1 1 d . . .
H49 H 0.3138 0.8339 0.5154 0.030 Uiso 1 1 calc R . .
C50 C 0.33246(10) 0.9022(2) 0.58377(9) 0.0250(5) Uani 1 1 d . . .
H50 H 0.3466 0.9791 0.5761 0.030 Uiso 1 1 calc R . .
C51 C 0.33068(10) 0.8741(2) 0.63140(9) 0.0245(5) Uani 1 1 d . . .
H51 H 0.3434 0.9324 0.6560 0.029 Uiso 1 1 calc R . .
C52 C 0.31009(10) 0.7593(2) 0.64261(8) 0.0228(5) Uani 1 1 d . . .
H52 H 0.3089 0.7425 0.6750 0.027 Uiso 1 1 calc R . .
C53 C 0.48950(13) 0.6530(3) 0.72327(11) 0.0422(7) Uani 1 1 d . . .
H53A H 0.4694 0.5757 0.7140 0.051 Uiso 1 1 calc R . .
H53B H 0.5191 0.6543 0.7067 0.051 Uiso 1 1 calc R . .
Cl54 Cl 0.44821(4) 0.78499(11) 0.70474(3) 0.0599(3) Uani 1 1 d . . .
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'
Fe Fe 0.3463 0.8444 '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
O19 Fe1 O27 105.69(9) . . ?
O19 Fe1 N11 98.06(9) . . ?
O27 Fe1 N11 87.04(8) . . ?
O19 Fe1 N2 86.93(9) . . ?
O27 Fe1 N2 94.09(8) . . ?
N11 Fe1 N2 174.40(9) . . ?
O19 Fe1 N5 158.64(9) . . ?
O27 Fe1 N5 89.70(9) . . ?
N11 Fe1 N5 97.44(9) . . ?
N2 Fe1 N5 77.09(9) . . ?
O19 Fe1 N8 91.55(9) . . ?
O27 Fe1 N8 156.63(8) . . ?
N11 Fe1 N8 74.79(9) . . ?
N2 Fe1 N8 102.64(9) . . ?
N5 Fe1 N8 78.46(9) . . ?
C12 N2 C3 117.6(2) . . ?
C12 N2 Fe1 126.0(2) . . ?
C3 N2 Fe1 116.33(18) . . ?
N2 C3 C4 109.1(2) . . ?
N5 C4 C3 108.5(2) . . ?
C6 N5 C4 112.8(2) . . ?
C6 N5 Fe1 110.57(17) . . ?
C4 N5 Fe1 108.03(17) . . ?
N5 C6 C7 107.8(2) . . ?
N8 C7 C6 107.8(2) . . ?
C9 N8 C7 113.9(2) . . ?
C9 N8 Fe1 106.61(18) . . ?
C7 N8 Fe1 108.82(17) . . ?
N8 C9 C10 109.5(2) . . ?
N11 C10 C9 108.8(2) . . ?
C20 N11 C10 116.9(2) . . ?
C20 N11 Fe1 125.42(18) . . ?
C10 N11 Fe1 117.28(17) . . ?
N2 C12 C13 126.0(3) . . ?
C18 C13 C12 117.6(3) . . ?
C18 C13 C14 118.7(3) . . ?
C12 C13 C14 123.6(2) . . ?
O19 C14 C15 119.2(3) . . ?
O19 C14 C13 121.9(3) . . ?
C15 C14 C13 118.9(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C13 121.5(3) . . ?
C14 O19 Fe1 134.98(19) . . ?
N11 C20 C21 125.8(2) . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 C20 117.5(2) . . ?
C22 C21 C20 123.2(2) . . ?
O27 C22 C23 119.3(2) . . ?
O27 C22 C21 122.3(2) . . ?
C23 C22 C21 118.4(2) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 121.0(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C21 121.4(3) . . ?
C22 O27 Fe1 131.22(16) . . ?
C47 B28 C41 111.37(18) . . ?
C47 B28 C29 105.89(19) . . ?
C41 B28 C29 111.13(19) . . ?
C47 B28 C35 109.77(19) . . ?
C41 B28 C35 108.04(18) . . ?
C29 B28 C35 110.64(19) . . ?
C34 C29 C30 114.7(2) . . ?
C34 C29 B28 122.5(2) . . ?
C30 C29 B28 122.7(2) . . ?
C31 C30 C29 122.9(2) . . ?
C32 C31 C30 120.2(2) . . ?
C31 C32 C33 118.9(2) . . ?
C32 C33 C34 120.1(3) . . ?
C33 C34 C29 123.3(2) . . ?
C36 C35 C40 114.8(2) . . ?
C36 C35 B28 121.9(2) . . ?
C40 C35 B28 123.3(2) . . ?
C37 C36 C35 123.2(2) . . ?
C38 C37 C36 120.4(2) . . ?
C37 C38 C39 118.8(2) . . ?
C38 C39 C40 119.9(2) . . ?
C39 C40 C35 122.9(2) . . ?
C42 C41 C46 114.9(2) . . ?
C42 C41 B28 124.2(2) . . ?
C46 C41 B28 120.5(2) . . ?
C43 C42 C41 122.8(2) . . ?
C44 C43 C42 120.2(2) . . ?
C43 C44 C45 119.0(2) . . ?
C44 C45 C46 120.1(2) . . ?
C45 C46 C41 123.0(2) . . ?
C52 C47 C48 115.7(2) . . ?
C52 C47 B28 122.9(2) . . ?
C48 C47 B28 120.4(2) . . ?
C49 C48 C47 122.5(2) . . ?
C50 C49 C48 119.9(2) . . ?
C49 C50 C51 119.3(2) . . ?
C50 C51 C52 120.0(2) . . ?
C51 C52 C47 122.5(2) . . ?
C53 C53 Cl54 111.56(18) 2_656 . ?
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
Fe1 O19 1.923(2) . ?
Fe1 O27 1.934(2) . ?
Fe1 N11 2.139(2) . ?
Fe1 N2 2.148(2) . ?
Fe1 N5 2.203(2) . ?
Fe1 N8 2.220(2) . ?
N2 C12 1.300(4) . ?
N2 C3 1.492(4) . ?
C3 C4 1.535(5) . ?
C4 N5 1.502(4) . ?
N5 C6 1.495(4) . ?
C6 C7 1.526(4) . ?
C7 N8 1.500(4) . ?
N8 C9 1.491(4) . ?
C9 C10 1.542(4) . ?
C10 N11 1.498(3) . ?
N11 C20 1.293(3) . ?
C12 C13 1.439(5) . ?
C13 C18 1.427(4) . ?
C13 C14 1.442(4) . ?
C14 O19 1.338(3) . ?
C14 C15 1.413(4) . ?
C15 C16 1.403(4) . ?
C16 C17 1.408(5) . ?
C17 C18 1.377(6) . ?
C20 C21 1.453(4) . ?
C21 C26 1.423(4) . ?
C21 C22 1.438(3) . ?
C22 O27 1.335(3) . ?
C22 C23 1.419(4) . ?
C23 C24 1.393(5) . ?
C24 C25 1.418(5) . ?
C25 C26 1.375(5) . ?
B28 C47 1.664(4) . ?
B28 C41 1.664(3) . ?
B28 C29 1.677(4) . ?
B28 C35 1.677(4) . ?
C29 C34 1.415(4) . ?
C29 C30 1.417(3) . ?
C30 C31 1.414(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.406(4) . ?
C35 C36 1.419(3) . ?
C35 C40 1.420(3) . ?
C36 C37 1.409(4) . ?
C37 C38 1.394(4) . ?
C38 C39 1.409(4) . ?
C39 C40 1.417(4) . ?
C41 C42 1.416(3) . ?
C41 C46 1.424(3) . ?
C42 C43 1.413(3) . ?
C43 C44 1.398(4) . ?
C44 C45 1.402(4) . ?
C45 C46 1.404(3) . ?
C47 C52 1.413(3) . ?
C47 C48 1.427(3) . ?
C48 C49 1.408(4) . ?
C49 C50 1.402(4) . ?
C50 C51 1.406(3) . ?
C51 C52 1.410(4) . ?
C53 C53 1.513(6) 2_656 ?
C53 Cl54 1.795(4) . ?
