#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053026.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_7053026
loop_
_publ_author_name
'Zhang, Qian'
'Zhou, Hongbo'
'Shen, Xiaoping'
'Zhou, Hu'
'Yang, Yuqi'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of four
 cyano-bridged bimetallic alternating chain complexes based on
 [CrIII(salen)(CN)2]− and [CrIII(bipy)(CN)4]− building
 blocks
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              941
_journal_paper_doi               10.1039/c2nj41059a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C31 H24 Cr Mn N8 O2'
_chemical_formula_weight         647.52
_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                 97.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2635(19)
_cell_length_b                   21.400(4)
_cell_length_c                   14.823(3)
_cell_measurement_reflns_used    11943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9877
_cell_measurement_theta_min      2.7690
_cell_volume                     2912.1(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13829
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0550
_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)+(0.0774P)²+0.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4492
_reflns_number_total             5636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj41059a.txt
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7053026
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
Mn1 Mn 0.56807(6) 0.81635(2) 0.76825(3) 0.02975(17) Uani 1 1 d . . .
Cr1 Cr 0.43614(5) 0.56912(2) 0.76168(3) 0.02588(17) Uani 1 1 d . . .
O1 O 0.4137(3) 0.84088(11) 0.83185(15) 0.0355(6) Uani 1 1 d . . .
N1 N 0.5096(4) 0.71560(15) 0.7836(2) 0.0505(9) Uani 1 1 d . . .
C1 C 0.4777(4) 0.66401(16) 0.7773(2) 0.0340(8) Uani 1 1 d . . .
O2 O 0.7121(3) 0.81121(11) 0.87074(15) 0.0360(6) Uani 1 1 d . . .
N2 N 0.1369(4) 0.6045(2) 0.6393(3) 0.0702(12) Uani 1 1 d . . .
C2 C 0.2427(4) 0.59011(19) 0.6846(3) 0.0425(9) Uani 1 1 d . . .
N3 N 0.2975(3) 0.57044(15) 0.9479(2) 0.0414(8) Uani 1 1 d . . .
C3 C 0.3454(4) 0.56930(15) 0.8805(2) 0.0313(8) Uani 1 1 d . . .
N4 N 0.5513(3) 0.56961(12) 0.65144(19) 0.0291(6) Uani 1 1 d . . .
N6 N 0.3812(4) 0.42083(14) 0.7467(2) 0.0402(7) Uani 1 1 d . . .
C4 C 0.3987(4) 0.47353(17) 0.7506(2) 0.0323(8) Uani 1 1 d . . .
N5 N 0.6468(3) 0.55532(12) 0.82437(19) 0.0287(6) Uani 1 1 d . . .
C5 C 0.6856(4) 0.54744(17) 0.9140(2) 0.0376(8) Uani 1 1 d . . .
H5 H 0.6124 0.5390 0.9515 0.045 Uiso 1 1 calc R . .
C6 C 0.8298(4) 0.55118(17) 0.9536(3) 0.0428(9) Uani 1 1 d . . .
H6 H 0.8552 0.5446 1.0172 0.051 Uiso 1 1 calc R . .
N7 N 0.4438(4) 0.82319(17) 0.6494(2) 0.0517(9) Uani 1 1 d . . .
C7 C 0.9352(4) 0.56457(18) 0.8995(3) 0.0463(10) Uani 1 1 d . . .
H7 H 1.0336 0.5701 0.9260 0.056 Uiso 1 1 calc R . .
N8 N 0.7129(4) 0.79289(18) 0.6866(2) 0.0537(9) Uani 1 1 d . . .
C8 C 0.8973(4) 0.56996(17) 0.8060(3) 0.0398(9) Uani 1 1 d . . .
H8 H 0.9695 0.5772 0.7674 0.048 Uiso 1 1 calc R . .
C9 C 0.7512(4) 0.56448(14) 0.7702(2) 0.0296(7) Uani 1 1 d . . .
C10 C 0.6984(4) 0.56893(14) 0.6728(2) 0.0312(8) Uani 1 1 d . . .
C11 C 0.7884(4) 0.57089(17) 0.6048(3) 0.0421(9) Uani 1 1 d . . .
H11 H 0.8913 0.5700 0.6201 0.051 Uiso 1 1 calc R . .
C12 C 0.7264(4) 0.57415(18) 0.5147(3) 0.0441(9) Uani 1 1 d . . .
H12 H 0.7864 0.5755 0.4675 0.053 Uiso 1 1 calc R . .
C13 C 0.5777(4) 0.57542(17) 0.4941(2) 0.0416(9) Uani 1 1 d . . .
H13 H 0.5331 0.5781 0.4327 0.050 Uiso 1 1 calc R . .
C14 C 0.4947(4) 0.57271(16) 0.5638(2) 0.0360(8) Uani 1 1 d . . .
H14 H 0.3916 0.5731 0.5491 0.043 Uiso 1 1 calc R . .
C15 C 0.3156(4) 0.8478(2) 0.6360(3) 0.0478(10) Uani 1 1 d . A .
H15 H 0.2708 0.8514 0.5747 0.057 Uiso 1 1 calc R . .
C16 C 0.2348(4) 0.87010(16) 0.7051(3) 0.0374(8) Uani 1 1 d . . .
C17 C 0.0978(4) 0.89644(19) 0.6770(3) 0.0491(10) Uani 1 1 d . A .
H17 H 0.0642 0.8996 0.6137 0.059 Uiso 1 1 calc R . .
C18 C 0.0117(5) 0.9175(2) 0.7376(3) 0.0575(12) Uani 1 1 d . . .
H18 H -0.0811 0.9351 0.7173 0.069 Uiso 1 1 calc R A .
C19 C 0.0617(4) 0.91293(19) 0.8299(3) 0.0548(11) Uani 1 1 d . A .
H19 H 0.0024 0.9279 0.8729 0.066 Uiso 1 1 calc R . .
C20 C 0.1953(4) 0.88717(18) 0.8604(3) 0.0441(9) Uani 1 1 d . . .
H20 H 0.2261 0.8842 0.9240 0.053 Uiso 1 1 calc R A .
C21 C 0.2866(4) 0.86520(15) 0.7995(2) 0.0351(8) Uani 1 1 d . A .
C22 C 0.8414(4) 0.78435(15) 0.8781(2) 0.0328(8) Uani 1 1 d . A .
C23 C 0.9252(4) 0.78226(17) 0.9648(3) 0.0423(9) Uani 1 1 d . . .
H23 H 0.8882 0.8002 1.0157 0.051 Uiso 1 1 calc R . .
C24 C 1.0598(4) 0.7545(2) 0.9760(3) 0.0518(11) Uani 1 1 d . . .
H24 H 1.1142 0.7532 1.0350 0.062 Uiso 1 1 calc R . .
C25 C 1.1187(5) 0.72833(19) 0.9033(3) 0.0519(10) Uani 1 1 d . . .
H25 H 1.2108 0.7081 0.9129 0.062 Uiso 1 1 calc R . .
C26 C 1.0434(4) 0.73188(17) 0.8187(3) 0.0452(9) Uani 1 1 d . A .
H26 H 1.0849 0.7153 0.7686 0.054 Uiso 1 1 calc R . .
C27 C 0.9042(4) 0.75982(15) 0.8037(2) 0.0357(8) Uani 1 1 d . . .
C28 C 0.8386(5) 0.7682(2) 0.7118(3) 0.0522(11) Uani 1 1 d . A .
H28 H 0.8922 0.7543 0.6652 0.063 Uiso 1 1 calc R . .
C29A C 0.5182(8) 0.8073(4) 0.5670(5) 0.0581(17) Uani 0.699(8) 1 d PU A 1
H29A H 0.4781 0.8319 0.5119 0.070 Uiso 0.699(8) 1 calc PR A 1
C30A C 0.6731(8) 0.8155(4) 0.5901(5) 0.0570(18) Uani 0.699(8) 1 d PU A 1
H30A H 0.6995 0.8600 0.5853 0.068 Uiso 0.699(8) 1 calc PR A 1
H30B H 0.7259 0.7909 0.5483 0.068 Uiso 0.699(8) 1 calc PR A 1
C31A C 0.5059(8) 0.7334(3) 0.5500(5) 0.066(2) Uani 0.699(8) 1 d PU A 1
H31A H 0.5529 0.7224 0.4967 0.098 Uiso 0.699(8) 1 calc PR A 1
H31B H 0.4031 0.7212 0.5393 0.098 Uiso 0.699(8) 1 calc PR A 1
H31C H 0.5544 0.7113 0.6036 0.098 Uiso 0.699(8) 1 calc PR A 1
C29B C 0.6362(17) 0.7764(9) 0.5910(10) 0.050(3) Uani 0.301(8) 1 d PU A 2
H29B H 0.6769 0.7378 0.5662 0.060 Uiso 0.301(8) 1 calc PR A 2
C30B C 0.484(2) 0.7754(10) 0.5820(13) 0.062(3) Uani 0.301(8) 1 d PU A 2
H30C H 0.4482 0.7334 0.5964 0.074 Uiso 0.301(8) 1 calc PR A 2
H30D H 0.4413 0.7867 0.5192 0.074 Uiso 0.301(8) 1 calc PR A 2
C31B C 0.675(2) 0.8335(9) 0.5429(14) 0.077(4) Uani 0.301(8) 1 d PU A 2
H31D H 0.6359 0.8306 0.4784 0.116 Uiso 0.301(8) 1 calc PR A 2
H31E H 0.7816 0.8374 0.5490 0.116 Uiso 0.301(8) 1 calc PR A 2
H31F H 0.6344 0.8703 0.5698 0.116 Uiso 0.301(8) 1 calc PR A 2
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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_3
O2 Mn1 O1 96.61(10) .
O2 Mn1 N7 170.73(13) .
O1 Mn1 N7 92.00(12) .
O2 Mn1 N8 90.78(12) .
O1 Mn1 N8 172.52(12) .
N7 Mn1 N8 80.55(14) .
O2 Mn1 N1 90.97(12) .
O1 Mn1 N1 90.43(12) .
N7 Mn1 N1 92.39(14) .
N8 Mn1 N1 90.61(15) .
O2 Mn1 N6 90.16(11) 2_656
O1 Mn1 N6 87.47(11) 2_656
N7 Mn1 N6 86.80(14) 2_656
N8 Mn1 N6 91.36(14) 2_656
N1 Mn1 N6 177.71(13) 2_656
C2 Cr1 C3 92.87(14) .
C2 Cr1 N5 171.05(13) .
C3 Cr1 N5 94.88(12) .
C2 Cr1 N4 93.64(13) .
C3 Cr1 N4 173.22(13) .
N5 Cr1 N4 78.49(11) .
C2 Cr1 C1 89.03(15) .
C3 Cr1 C1 89.62(13) .
N5 Cr1 C1 86.54(12) .
N4 Cr1 C1 88.61(12) .
C2 Cr1 C4 92.73(15) .
C3 Cr1 C4 89.23(13) .
N5 Cr1 C4 91.86(12) .
N4 Cr1 C4 92.34(11) .
C1 Cr1 C4 177.95(14) .
C21 O1 Mn1 128.8(2) .
C1 N1 Mn1 169.6(3) .
N1 C1 Cr1 175.2(3) .
C22 O2 Mn1 128.9(2) .
N2 C2 Cr1 176.6(4) .
N3 C3 Cr1 178.2(3) .
C14 N4 C10 118.6(3) .
C14 N4 Cr1 126.3(2) .
C10 N4 Cr1 115.1(2) .
C4 N6 Mn1 159.5(3) 2_646
N6 C4 Cr1 178.0(3) .
C5 N5 C9 119.2(3) .
C5 N5 Cr1 125.2(2) .
C9 N5 Cr1 114.8(2) .
N5 C5 C6 121.9(3) .
N5 C5 H5 119.0 .
C6 C5 H5 119.0 .
C7 C6 C5 118.9(4) .
C7 C6 H6 120.5 .
C5 C6 H6 120.5 .
C15 N7 C30B 118.5(8) .
C15 N7 C29A 118.4(4) .
C30B N7 C29A 30.6(7) .
C15 N7 Mn1 125.5(3) .
C30B N7 Mn1 112.0(7) .
C29A N7 Mn1 115.3(3) .
C6 C7 C8 119.7(3) .
C6 C7 H7 120.2 .
C8 C7 H7 120.2 .
C28 N8 C30A 120.2(4) .
C28 N8 C29B 117.4(7) .
C30A N8 C29B 34.5(6) .
C28 N8 Mn1 125.8(3) .
C30A N8 Mn1 113.4(3) .
C29B N8 Mn1 110.6(6) .
C7 C8 C9 118.5(3) .
C7 C8 H8 120.7 .
C9 C8 H8 120.7 .
N5 C9 C8 121.5(3) .
N5 C9 C10 115.1(3) .
C8 C9 C10 123.4(3) .
N4 C10 C11 120.7(3) .
N4 C10 C9 115.0(3) .
C11 C10 C9 124.3(3) .
C12 C11 C10 119.3(4) .
C12 C11 H11 120.3 .
C10 C11 H11 120.3 .
C13 C12 C11 119.4(4) .
C13 C12 H12 120.3 .
C11 C12 H12 120.3 .
C14 C13 C12 118.7(4) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
N4 C14 C13 123.3(4) .
N4 C14 H14 118.4 .
C13 C14 H14 118.4 .
N7 C15 C16 125.9(4) .
N7 C15 H15 117.0 .
C16 C15 H15 117.0 .
C17 C16 C21 119.8(4) .
C17 C16 C15 117.5(4) .
C21 C16 C15 122.7(3) .
C18 C17 C16 121.7(4) .
C18 C17 H17 119.1 .
C16 C17 H17 119.1 .
C17 C18 C19 118.8(4) .
C17 C18 H18 120.6 .
C19 C18 H18 120.6 .
C20 C19 C18 121.3(4) .
C20 C19 H19 119.4 .
C18 C19 H19 119.4 .
C19 C20 C21 121.2(4) .
C19 C20 H20 119.4 .
C21 C20 H20 119.4 .
O1 C21 C20 119.1(3) .
O1 C21 C16 123.7(3) .
C20 C21 C16 117.2(3) .
O2 C22 C23 118.2(3) .
O2 C22 C27 124.0(3) .
C23 C22 C27 117.7(3) .
C24 C23 C22 120.3(4) .
C24 C23 H23 119.8 .
C22 C23 H23 119.8 .
C23 C24 C25 121.8(4) .
C23 C24 H24 119.1 .
C25 C24 H24 119.1 .
C26 C25 C24 119.2(4) .
C26 C25 H25 120.4 .
C24 C25 H25 120.4 .
C25 C26 C27 121.1(4) .
C25 C26 H26 119.4 .
C27 C26 H26 119.4 .
C26 C27 C22 119.7(3) .
C26 C27 C28 117.8(3) .
C22 C27 C28 122.1(3) .
N8 C28 C27 125.5(4) .
N8 C28 H28 117.3 .
C27 C28 H28 117.3 .
C30A C29A N7 109.1(6) .
C30A C29A C31A 101.7(6) .
N7 C29A C31A 108.5(6) .
C30A C29A H29A 112.3 .
N7 C29A H29A 112.3 .
C31A C29A H29A 112.3 .
C29A C30A N8 107.2(6) .
C29A C30A H30A 110.3 .
N8 C30A H30A 110.3 .
C29A C30A H30B 110.3 .
N8 C30A H30B 110.3 .
H30A C30A H30B 108.5 .
C29A C31A H31A 109.5 .
C29A C31A H31B 109.5 .
H31A C31A H31B 109.5 .
C29A C31A H31C 109.5 .
H31A C31A H31C 109.5 .
H31B C31A H31C 109.5 .
C30B C29B C31B 106.0(16) .
C30B C29B N8 115.3(12) .
C31B C29B N8 98.1(13) .
C30B C29B H29B 112.1 .
C31B C29B H29B 112.1 .
N8 C29B H29B 112.1 .
C29B C30B N7 105.0(14) .
C29B C30B H30C 110.8 .
N7 C30B H30C 110.8 .
C29B C30B H30D 110.7 .
N7 C30B H30D 110.7 .
H30C C30B H30D 108.8 .
C29B C31B H31D 109.5 .
C29B C31B H31E 109.5 .
H31D C31B H31E 109.5 .
C29B C31B H31F 109.5 .
H31D C31B H31F 109.5 .
H31E C31B H31F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.886(2) .
Mn1 O1 1.889(2) .
Mn1 N7 1.977(3) .
Mn1 N8 1.987(3) .
Mn1 N1 2.242(3) .
Mn1 N6 2.301(3) 2_656
Cr1 C2 2.042(4) .
Cr1 C3 2.050(4) .
Cr1 N5 2.067(3) .
Cr1 N4 2.067(3) .
Cr1 C1 2.074(4) .
Cr1 C4 2.078(4) .
O1 C21 1.318(4) .
N1 C1 1.144(4) .
O2 C22 1.321(4) .
N2 C2 1.154(5) .
N3 C3 1.147(4) .
N4 C14 1.337(4) .
N4 C10 1.358(4) .
N6 C4 1.140(4) .
N6 Mn1 2.301(3) 2_646
N5 C5 1.340(4) .
N5 C9 1.351(4) .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C7 1.374(6) .
C6 H6 0.9500 .
N7 C15 1.290(5) .
N7 C30B 1.510(19) .
N7 C29A 1.518(8) .
C7 C8 1.388(5) .
C7 H7 0.9500 .
N8 C28 1.289(5) .
N8 C30A 1.508(7) .
N8 C29B 1.539(15) .
C8 C9 1.391(5) .
C8 H8 0.9500 .
C9 C10 1.465(5) .
C10 C11 1.391(5) .
C11 C12 1.383(5) .
C11 H11 0.9500 .
C12 C13 1.371(5) .
C12 H12 0.9500 .
C13 C14 1.369(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.428(5) .
C15 H15 0.9500 .
C16 C17 1.400(5) .
C16 C21 1.421(5) .
C17 C18 1.356(6) .
C17 H17 0.9500 .
C18 C19 1.388(6) .
C18 H18 0.9500 .
C19 C20 1.375(6) .
C19 H19 0.9500 .
C20 C21 1.398(5) .
C20 H20 0.9500 .
C22 C23 1.410(5) .
C22 C27 1.415(5) .
C23 C24 1.370(5) .
C23 H23 0.9500 .
C24 C25 1.389(6) .
C24 H24 0.9500 .
C25 C26 1.353(6) .
C25 H25 0.9500 .
C26 C27 1.412(5) .
C26 H26 0.9500 .
C27 C28 1.428(5) .
C28 H28 0.9500 .
C29A C30A 1.441(10) .
C29A C31A 1.605(11) .
C29A H29A 1.0000 .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C29B C30B 1.40(2) .
C29B C31B 1.48(2) .
C29B H29B 1.0000 .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
