#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011390.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011390
loop_
_publ_author_name
'Li, Ming'
'Shang, Maoyu'
'Duval, Hugues F.'
'Scheidt, W. Robert'
_publ_section_title
;μ-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)]
 bis(dichloromethane) solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1206
_journal_page_last               1207
_journal_paper_doi               10.1107/S0108270100010222
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe2 O (C44 H24 Br4 N4)2], 2C H2 Cl2'
_chemical_formula_moiety         'C88 H48 Br8 Fe2 N8 O, 2C H2 Cl2'
_chemical_formula_sum            'C90 H52 Br8 Cl4 Fe2 N8 O'
_chemical_formula_weight         2154.18
_chemical_name_systematic
;
[(TPPBr4)Fe]2O.2CH2Cl2
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.104(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.161(6)
_cell_length_b                   13.763(6)
_cell_length_c                   18.845(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7968(4)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.2/10.9
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .0400
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  .694
_exptl_absorpt_correction_T_min  .492
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'empirical (Blessing, 1997)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.16
_refine_diff_density_min         -.63
_refine_ls_extinction_coef       .00097(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'idealized with riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0581P)²+11.1319P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                7483
_reflns_number_total             9134
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1532.cif
_cod_data_source_block           I
_cod_original_cell_volume        7968.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011390
_cod_database_fobs_code          2011390
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe .487947(13) .69720(3) .14786(3) .01267(10) Uani d . 1 . . Fe
O1 .5000 .6958(2) .2500 .0178(6) Uani d S 1 . . O
N1 .42279(8) .74098(17) .08012(15) .0137(5) Uani d . 1 . . N
N2 .46602(8) .56018(18) .10749(16) .0150(5) Uani d . 1 . . N
N3 .54712(8) .65504(18) .15505(16) .0152(5) Uani d . 1 . . N
N4 .50419(8) .83546(18) .13328(16) .0156(5) Uani d . 1 . . N
C1A .40744(10) .8320(2) .04829(18) .0151(6) Uani d . 1 . . C
C2A .38753(10) .6801(2) .05339(18) .0147(6) Uani d . 1 . . C
C3A .42765(10) .5268(2) .10136(18) .0155(6) Uani d . 1 . . C
C4A .49213(10) .4809(2) .12281(19) .0165(6) Uani d . 1 . . C
C5A .55880(10) .5639(2) .14255(18) .0153(6) Uani d . 1 . . C
C6A .58264(9) .7145(2) .17938(18) .0156(6) Uani d . 1 . . C
C7A .54628(10) .8677(2) .17874(19) .0174(6) Uani d . 1 . . C
C8A .47804(10) .9152(2) .1187(2) .0173(6) Uani d . 1 . . C
C1B .36169(10) .8242(2) -.00646(18) .0153(6) Uani d . 1 . . C
C2B .34946(9) .7324(2) -.00159(18) .0161(6) Uani d . 1 . . C
C3B .43113(11) .4245(2) .1173(2) .0210(7) Uani d . 1 . . C
H3B .4098 .3844 .1197 .025 Uiso calc R 1 . . H
C4B .47001(11) .3957(2) .1282(2) .0206(7) Uani d . 1 . . C
H4B .4809 .3311 .1377 .025 Uiso calc R 1 . . H
C5B .60190(10) .5695(2) .15218(19) .0169(6) Uani d . 1 . . C
C6B .61689(10) .6599(2) .17706(19) .0171(6) Uani d . 1 . . C
C7B .54586(10) .9687(2) .1954(2) .0207(7) Uani d . 1 . . C
H7B .5706 1.0079 .2275 .025 Uiso calc R 1 . . H
C8B .50446(10) .9985(2) .1577(2) .0197(6) Uani d . 1 . . C
H8B .4944 1.0628 .1570 .024 Uiso calc R 1 . . H
C1M .39020(10) .5822(2) .07570(19) .0156(6) Uani d . 1 . . C
C2M .53417(10) .4803(2) .13254(18) .0164(6) Uani d . 1 . . C
C3M .58345(10) .8125(2) .20009(19) .0154(6) Uani d . 1 . . C
C4M .43311(10) .9158(2) .07344(19) .0166(6) Uani d . 1 . . C
Br1 .324966(10) .91518(2) -.08185(2) .02274(9) Uani d . 1 . . Br
Br2 .293345(10) .68506(2) -.06584(2) .02356(9) Uani d . 1 . . Br
Br3 .631044(11) .47720(2) .12386(2) .02222(9) Uani d . 1 . . Br
Br4 .671164(10) .70352(2) .19521(2) .02223(9) Uani d . 1 . . Br
C11 .35097(9) .5346(2) .07157(18) .0154(6) Uani d . 1 . . C
C12 .33162(10) .4534(2) .02368(19) .0191(6) Uani d . 1 . . C
H12 .3435 .4261 -.0076 .023 Uiso calc R 1 . . H
C13 .29513(11) .4122(2) .0213(2) .0224(7) Uani d . 1 . . C
H13 .2821 .3566 -.0116 .027 Uiso calc R 1 . . H
C14 .27744(11) .4511(3) .0662(2) .0266(7) Uani d . 1 . . C
H14 .2521 .4230 .0637 .032 Uiso calc R 1 . . H
C15 .29667(12) .5310(3) .1149(2) .0279(8) Uani d . 1 . . C
H15 .2846 .5582 .1459 .033 Uiso calc R 1 . . H
C16 .33362(11) .5717(2) .1183(2) .0216(7) Uani d . 1 . . C
H16 .3472 .6255 .1531 .026 Uiso calc R 1 . . H
C21 .55404(10) .3827(2) .1409(2) .0183(6) Uani d . 1 . . C
C22 .58789(11) .3529(3) .2150(2) .0238(7) Uani d . 1 . . C
H22 .5994 .3958 .2601 .029 Uiso calc R 1 . . H
C23 .60485(13) .2604(3) .2228(3) .0368(10) Uani d . 1 . . C
H23 .6280 .2396 .2737 .044 Uiso calc R 1 . . H
C24 .58827(14) .1983(3) .1570(3) .0391(10) Uani d . 1 . . C
H24 .6004 .1353 .1624 .047 Uiso calc R 1 . . H
C25 .55456(14) .2268(3) .0843(3) .0366(9) Uani d . 1 . . C
H25 .5430 .1835 .0394 .044 Uiso calc R 1 . . H
C26 .53722(12) .3189(2) .0760(2) .0242(7) Uani d . 1 . . C
H26 .5136 .3384 .0253 .029 Uiso calc R 1 . . H
C31 .62572(10) .8623(2) .24996(19) .0165(6) Uani d . 1 . . C
C32 .65079(10) .8360(2) .33087(19) .0189(6) Uani d . 1 . . C
H32 .6416 .7838 .3520 .023 Uiso calc R 1 . . H
C33 .68879(10) .8846(3) .3810(2) .0231(7) Uani d . 1 . . C
H33 .7058 .8659 .4363 .028 Uiso calc R 1 . . H
C34 .70209(10) .9605(2) .3505(2) .0224(7) Uani d . 1 . . C
H34 .7283 .9941 .3849 .027 Uiso calc R 1 . . H
C35 .67734(11) .9880(2) .2700(2) .0218(7) Uani d . 1 . . C
H35 .6864 1.0407 .2493 .026 Uiso calc R 1 . . H
C36 .63950(10) .9387(2) .2198(2) .0186(6) Uani d . 1 . . C
H36 .6228 .9571 .1644 .022 Uiso calc R 1 . . H
C41 .41201(10) 1.0126(2) .0556(2) .0192(6) Uani d . 1 . . C
C42 .38299(11) 1.0371(2) .0835(2) .0238(7) Uani d . 1 . . C
H42 .3767 .9914 .1142 .029 Uiso calc R 1 . . H
C43 .36343(12) 1.1273(3) .0666(2) .0315(8) Uani d . 1 . . C
H43 .3437 1.1439 .0857 .038 Uiso calc R 1 . . H
C44 .37264(14) 1.1929(3) .0221(3) .0385(10) Uani d . 1 . . C
H44 .3586 1.2544 .0093 .046 Uiso calc R 1 . . H
C45 .40174(13) 1.1711(3) -.0042(2) .0339(9) Uani d . 1 . . C
H45 .4083 1.2179 -.0336 .041 Uiso calc R 1 . . H
C46 .42146(11) 1.0813(2) .0120(2) .0239(7) Uani d . 1 . . C
H46 .4415 1.0661 -.0064 .029 Uiso calc R 1 . . H
C50 .79005(12) .8189(3) .2309(2) .0299(8) Uani d . 1 . . C
H50A .8064 .7942 .2873 .036 Uiso calc R 1 . . H
H50B .8102 .8584 .2201 .036 Uiso calc R 1 . . H
Cl1 .74721(3) .89210(8) .22152(6) .0367(2) Uani d . 1 . . Cl
Cl2 .77117(4) .72066(8) .16346(7) .0518(3) Uani d . 1 . . Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.2901 2.4595 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe N2 . 104.12(12) yes
O1 Fe N4 . 102.91(12) yes
N2 Fe N4 . 152.96(11) yes
O1 Fe N1 . 106.26(8) yes
N2 Fe N1 . 86.32(10) yes
N4 Fe N1 . 86.82(10) yes
O1 Fe N3 . 102.86(8) yes
N2 Fe N3 . 87.21(10) yes
N4 Fe N3 . 86.16(10) yes
N1 Fe N3 . 150.88(10) yes
Fe O1 Fe 2_655 178.7(2) yes
C2A N1 C1A . 107.6(2) no
C2A N1 Fe . 124.91(19) no
C1A N1 Fe . 127.28(19) no
C4A N2 C3A . 106.4(2) no
C4A N2 Fe . 124.6(2) no
C3A N2 Fe . 121.1(2) no
C6A N3 C5A . 107.6(2) no
C6A N3 Fe . 124.7(2) no
C5A N3 Fe . 127.6(2) no
C8A N4 C7A . 106.3(2) no
C8A N4 Fe . 124.6(2) no
C7A N4 Fe . 120.2(2) no
N1 C1A C4M . 123.4(3) no
N1 C1A C1B . 108.1(2) no
C4M C1A C1B . 128.3(3) no
N1 C2A C1M . 124.1(3) no
N1 C2A C2B . 108.6(3) no
C1M C2A C2B . 127.3(3) no
N2 C3A C1M . 124.9(3) no
N2 C3A C3B . 109.3(3) no
C1M C3A C3B . 125.6(3) no
N2 C4A C2M . 126.3(3) no
N2 C4A C4B . 109.6(3) no
C2M C4A C4B . 124.0(3) no
N3 C5A C2M . 123.9(3) no
N3 C5A C5B . 108.3(3) no
C2M C5A C5B . 127.4(3) no
N3 C6A C3M . 124.0(3) no
N3 C6A C6B . 108.6(3) no
C3M C6A C6B . 127.4(3) no
N4 C7A C3M . 125.4(3) no
N4 C7A C7B . 109.2(3) no
C3M C7A C7B . 125.3(3) no
N4 C8A C4M . 125.6(3) no
N4 C8A C8B . 109.5(3) no
C4M C8A C8B . 125.0(3) no
C2B C1B C1A . 107.7(3) no
C2B C1B Br1 . 123.7(2) no
C1A C1B Br1 . 128.2(2) no
C1B C2B C2A . 107.7(3) no
C1B C2B Br2 . 123.7(2) no
C2A C2B Br2 . 128.3(2) no
C4B C3B C3A . 107.4(3) no
C4B C3B H3B . 126.3 no
C3A C3B H3B . 126.3 no
C3B C4B C4A . 107.2(3) no
C3B C4B H4B . 126.4 no
C4A C4B H4B . 126.4 no
C6B C5B C5A . 107.7(3) no
C6B C5B Br3 . 123.6(2) no
C5A C5B Br3 . 128.2(2) no
C5B C6B C6A . 107.6(3) no
C5B C6B Br4 . 123.7(2) no
C6A C6B Br4 . 128.5(2) no
C8B C7B C7A . 107.9(3) no
C8B C7B H7B . 126.0 no
C7A C7B H7B . 126.0 no
C7B C8B C8A . 107.1(3) no
C7B C8B H8B . 126.4 no
C8A C8B H8B . 126.4 no
C3A C1M C2A . 123.1(3) no
C3A C1M C11 . 118.3(3) yes
C2A C1M C11 . 118.7(3) yes
C5A C2M C4A . 124.0(3) no
C5A C2M C21 . 120.1(3) yes
C4A C2M C21 . 115.6(3) yes
C7A C3M C6A . 123.8(3) no
C7A C3M C31 . 116.2(3) yes
C6A C3M C31 . 120.0(3) yes
C8A C4M C1A . 124.0(3) no
C8A C4M C41 . 116.2(3) yes
C1A C4M C41 . 119.7(3) yes
C12 C11 C16 . 118.7(3) no
C12 C11 C1M . 122.3(3) no
C16 C11 C1M . 119.0(3) no
C13 C12 C11 . 120.3(3) no
C13 C12 H12 . 119.9 no
C11 C12 H12 . 119.9 no
C14 C13 C12 . 120.6(3) no
C14 C13 H13 . 119.7 no
C12 C13 H13 . 119.7 no
C15 C14 C13 . 119.7(3) no
C15 C14 H14 . 120.2 no
C13 C14 H14 . 120.2 no
C14 C15 C16 . 119.9(3) no
C14 C15 H15 . 120.0 no
C16 C15 H15 . 120.0 no
C15 C16 C11 . 120.8(3) no
C15 C16 H16 . 119.6 no
C11 C16 H16 . 119.6 no
C26 C21 C22 . 119.4(3) no
C26 C21 C2M . 120.2(3) no
C22 C21 C2M . 120.2(3) no
C23 C22 C21 . 119.7(4) no
C23 C22 H22 . 120.2 no
C21 C22 H22 . 120.2 no
C24 C23 C22 . 120.1(4) no
C24 C23 H23 . 119.9 no
C22 C23 H23 . 119.9 no
C25 C24 C23 . 120.4(3) no
C25 C24 H24 . 119.8 no
C23 C24 H24 . 119.8 no
C24 C25 C26 . 119.9(4) no
C24 C25 H25 . 120.1 no
C26 C25 H25 . 120.1 no
C25 C26 C21 . 120.5(4) no
C25 C26 H26 . 119.8 no
C21 C26 H26 . 119.8 no
C32 C31 C36 . 119.0(3) no
C32 C31 C3M . 118.7(3) no
C36 C31 C3M . 122.1(3) no
C33 C32 C31 . 120.8(3) no
C33 C32 H32 . 119.6 no
C31 C32 H32 . 119.6 no
C32 C33 C34 . 119.7(3) no
C32 C33 H33 . 120.2 no
C34 C33 H33 . 120.2 no
C33 C34 C35 . 120.2(3) no
C33 C34 H34 . 119.9 no
C35 C34 H34 . 119.9 no
C36 C35 C34 . 120.0(3) no
C36 C35 H35 . 120.0 no
C34 C35 H35 . 120.0 no
C35 C36 C31 . 120.3(3) no
C35 C36 H36 . 119.9 no
C31 C36 H36 . 119.9 no
C46 C41 C42 . 119.0(3) no
C46 C41 C4M . 120.5(3) no
C42 C41 C4M . 120.5(3) no
C43 C42 C41 . 120.2(3) no
C43 C42 H42 . 119.9 no
C41 C42 H42 . 119.9 no
C44 C43 C42 . 119.5(4) no
C44 C43 H43 . 120.2 no
C42 C43 H43 . 120.2 no
C45 C44 C43 . 121.0(3) no
C45 C44 H44 . 119.5 no
C43 C44 H44 . 119.5 no
C44 C45 C46 . 120.1(4) no
C44 C45 H45 . 120.0 no
C46 C45 H45 . 120.0 no
C45 C46 C41 . 120.1(3) no
C45 C46 H46 . 120.0 no
C41 C46 H46 . 120.0 no
Cl1 C50 Cl2 . 111.6(2) no
Cl1 C50 H50A . 109.3 no
Cl2 C50 H50A . 109.3 no
Cl1 C50 H50B . 109.3 no
Cl2 C50 H50B . 109.3 no
H50A C50 H50B . 108.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O1 . 1.7583(4) yes
Fe N2 . 2.039(2) yes
Fe N4 . 2.043(2) yes
Fe N1 . 2.097(2) yes
Fe N3 . 2.100(3) yes
O1 Fe 2_655 1.7583(4) yes
N1 C2A . 1.373(4) no
N1 C1A . 1.380(4) no
N2 C4A . 1.364(4) no
N2 C3A . 1.376(4) no
N3 C6A . 1.372(4) no
N3 C5A . 1.376(4) no
N4 C8A . 1.371(4) no
N4 C7A . 1.374(4) no
C1A C4M . 1.398(4) no
C1A C1B . 1.432(4) no
C2A C1M . 1.402(4) no
C2A C2B . 1.426(4) no
C3A C1M . 1.389(4) no
C3A C3B . 1.433(4) no
C4A C2M . 1.398(4) no
C4A C4B . 1.438(4) no
C5A C2M . 1.397(4) no
C5A C5B . 1.438(4) no
C6A C3M . 1.401(4) no
C6A C6B . 1.438(4) no
C7A C3M . 1.391(4) no
C7A C7B . 1.427(4) no
C8A C4M . 1.383(4) no
C8A C8B . 1.433(4) no
C1B C2B . 1.352(4) no
C1B Br1 . 1.862(3) no
C2B Br2 . 1.860(3) no
C3B C4B . 1.340(5) no
C3B H3B . .9500 no
C4B H4B . .9500 no
C5B C6B . 1.343(4) no
C5B Br3 . 1.866(3) no
C6B Br4 . 1.867(3) no
C7B C8B . 1.336(5) no
C7B H7B . .9500 no
C8B H8B . .9500 no
C1M C11 . 1.494(4) no
C2M C21 . 1.486(4) no
C3M C31 . 1.485(4) no
C4M C41 . 1.482(4) no
C11 C12 . 1.389(4) no
C11 C16 . 1.390(4) no
C12 C13 . 1.383(4) no
C12 H12 . .9500 no
C13 C14 . 1.380(5) no
C13 H13 . .9500 no
C14 C15 . 1.380(5) no
C14 H14 . .9500 no
C15 C16 . 1.386(5) no
C15 H15 . .9500 no
C16 H16 . .9500 no
C21 C26 . 1.384(5) no
C21 C22 . 1.384(5) no
C22 C23 . 1.383(5) no
C22 H22 . .9500 no
C23 C24 . 1.381(6) no
C23 H23 . .9500 no
C24 C25 . 1.363(6) no
C24 H24 . .9500 no
C25 C26 . 1.381(5) no
C25 H25 . .9500 no
C26 H26 . .9500 no
C31 C32 . 1.388(4) no
C31 C36 . 1.389(4) no
C32 C33 . 1.377(5) no
C32 H32 . .9500 no
C33 C34 . 1.379(5) no
C33 H33 . .9500 no
C34 C35 . 1.386(5) no
C34 H34 . .9500 no
C35 C36 . 1.378(4) no
C35 H35 . .9500 no
C36 H36 . .9500 no
C41 C46 . 1.394(5) no
C41 C42 . 1.397(5) no
C42 C43 . 1.380(5) no
C42 H42 . .9500 no
C43 C44 . 1.375(6) no
C43 H43 . .9500 no
C44 C45 . 1.369(6) no
C44 H44 . .9500 no
C45 C46 . 1.376(5) no
C45 H45 . .9500 no
C46 H46 . .9500 no
C50 Cl1 . 1.748(4) no
C50 Cl2 . 1.751(4) no
C50 H50A . .9900 no
C50 H50B . .9900 no
