#------------------------------------------------------------------------------
#$Date: 2017-04-25 08:33:17 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/58/1545823.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_1545823
loop_
_publ_author_name
'Mir, Niyaz A.'
'Dubey, Ritesh'
'Desiraju, Gautam R.'
_publ_section_title
;
 Four- and five-component molecular solids: crystal engineering strategies
 based on structural inequivalence
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              96
_journal_page_last               101
_journal_paper_doi               10.1107/S2052252515023945
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C77 H77 N6 O6'
_chemical_formula_weight         1182.44
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                92.7220(10)
_cell_angle_beta                 92.9760(10)
_cell_angle_gamma                91.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4914(3)
_cell_length_b                   8.8265(4)
_cell_length_c                   23.5830(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1554.77(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker, AXS, 2008'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       Block
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0955P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4165
_reflns_number_total             6096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hi5640.cif
_cod_data_source_block           MRE_TMP_DPE-II_ANT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1545823
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
H22A H -0.564(3) 1.396(2) 0.0411(8) 0.025(5) Uiso 1 1 d . . .
H22B H -0.486(2) 1.567(2) 0.0570(8) 0.025(5) Uiso 1 1 d . . .
O1 O 0.57452(17) 0.71363(15) 0.17027(6) 0.0290(4) Uani 1 1 d . . .
H1 H 0.5497 0.6604 0.1976 0.044 Uiso 1 1 calc R U .
O2 O 0.34266(17) 1.10855(14) 0.06395(5) 0.0255(3) Uani 1 1 d . . .
H2 H 0.2525 1.1626 0.0609 0.038 Uiso 1 1 calc R U .
N1 N 0.4901(2) 0.53664(17) 0.26129(6) 0.0239(4) Uani 1 1 d . . .
N2 N 0.4740(2) 0.34175(17) 0.34810(6) 0.0237(4) Uani 1 1 d . . .
N3 N 0.0529(2) 1.29792(17) 0.04831(6) 0.0240(4) Uani 1 1 d . . .
C2 C 0.4319(2) 0.8003(2) 0.15619(7) 0.0189(4) Uani 1 1 d . . .
C7 C 0.3143(2) 1.00096(19) 0.10256(7) 0.0185(4) Uani 1 1 d . . .
C1 C 0.4583(2) 0.90938(19) 0.11590(7) 0.0160(4) Uani 1 1 d . . .
C12 C 0.5400(2) 0.5846(2) 0.31464(8) 0.0217(4) Uani 1 1 d . . .
C9 C 0.4274(2) 0.3943(2) 0.25096(8) 0.0235(4) Uani 1 1 d . . .
C6 C 0.1508(3) 0.9826(2) 0.12688(8) 0.0243(4) Uani 1 1 d . . .
H6 H 0.0548 1.0461 0.1171 0.029 Uiso 1 1 calc R U .
C18 C -0.1501(2) 1.4964(2) 0.06684(8) 0.0224(4) Uani 1 1 d . . .
H18 H -0.1685 1.5936 0.0842 0.027 Uiso 1 1 calc R U .
C10 C 0.4188(2) 0.2952(2) 0.29508(8) 0.0223(4) Uani 1 1 d . . .
C19 C -0.2910(2) 1.4172(2) 0.03664(7) 0.0186(4) Uani 1 1 d . . .
C11 C 0.5340(2) 0.4849(2) 0.35877(8) 0.0215(4) Uani 1 1 d . . .
C8 C 0.6316(2) 0.9240(2) 0.08756(8) 0.0219(4) Uani 1 1 d . . .
H8A H 0.7292 0.8922 0.1132 0.033 Uiso 1 1 calc R U .
H8B H 0.6530 1.0299 0.0784 0.033 Uiso 1 1 calc R U .
H8C H 0.6262 0.8595 0.0525 0.033 Uiso 1 1 calc R U .
C17 C 0.0161(3) 1.4335(2) 0.07147(8) 0.0240(4) Uani 1 1 d . . .
H17 H 0.1097 1.4899 0.0923 0.029 Uiso 1 1 calc R U .
C22 C -0.4756(3) 1.4779(2) 0.03042(8) 0.0224(4) Uani 1 1 d . . .
C3 C 0.2686(3) 0.7808(2) 0.18042(8) 0.0260(5) Uani 1 1 d . . .
H3 H 0.2530 0.7053 0.2073 0.031 Uiso 1 1 calc R U .
C20 C -0.2515(3) 1.2775(2) 0.01213(8) 0.0271(5) Uani 1 1 d . . .
H20 H -0.3422 1.2186 -0.0091 0.033 Uiso 1 1 calc R U .
C5 C 0.1288(3) 0.8717(2) 0.16534(8) 0.0285(5) Uani 1 1 d . . .
H5 H 0.0164 0.8577 0.1816 0.034 Uiso 1 1 calc R U .
C21 C -0.0820(3) 1.2235(2) 0.01837(8) 0.0286(5) Uani 1 1 d . . .
H21 H -0.0590 1.1279 0.0004 0.034 Uiso 1 1 calc R U .
C14 C 0.3501(3) 0.1344(2) 0.28500(10) 0.0353(5) Uani 1 1 d . . .
H14A H 0.3545 0.0834 0.3210 0.053 Uiso 1 1 calc R U .
H14B H 0.4246 0.0810 0.2581 0.053 Uiso 1 1 calc R U .
H14C H 0.2263 0.1337 0.2693 0.053 Uiso 1 1 calc R U .
C13 C 0.3669(3) 0.3468(2) 0.19099(9) 0.0374(5) Uani 1 1 d . . .
H13A H 0.2364 0.3330 0.1882 0.056 Uiso 1 1 calc R U .
H13B H 0.4217 0.2510 0.1800 0.056 Uiso 1 1 calc R U .
H13C H 0.4029 0.4252 0.1655 0.056 Uiso 1 1 calc R U .
C16 C 0.6017(3) 0.7471(2) 0.32434(9) 0.0360(5) Uani 1 1 d . . .
H16A H 0.5825 0.8003 0.2891 0.054 Uiso 1 1 calc R U .
H16B H 0.7293 0.7519 0.3360 0.054 Uiso 1 1 calc R U .
H16C H 0.5337 0.7955 0.3543 0.054 Uiso 1 1 calc R U .
C15 C 0.5958(3) 0.5323(3) 0.41833(8) 0.0353(5) Uani 1 1 d . . .
H15A H 0.5655 0.4518 0.4437 0.053 Uiso 1 1 calc R U .
H15B H 0.5369 0.6256 0.4300 0.053 Uiso 1 1 calc R U .
H15C H 0.7257 0.5508 0.4203 0.053 Uiso 1 1 calc R U .
C36 C -0.0173(3) 0.5367(2) 0.27882(9) 0.0338(5) Uani 1 1 d . . .
H36 H -0.0199 0.6069 0.2495 0.041 Uiso 1 1 calc R U .
C28 C -0.0771(3) 0.2835(2) 0.30995(9) 0.0324(5) Uani 1 1 d . . .
C30 C 0.0501(3) 0.4796(3) 0.37707(9) 0.0333(5) Uani 1 1 d . . .
C29 C -0.0122(3) 0.3309(2) 0.36401(10) 0.0362(5) Uani 1 1 d . . .
H29 H -0.0100 0.2602 0.3932 0.043 Uiso 1 1 calc R U .
C35 C 0.0481(3) 0.5857(2) 0.33284(9) 0.0319(5) Uani 1 1 d . . .
C23 C -0.0791(3) 0.3889(2) 0.26610(9) 0.0322(5) Uani 1 1 d . . .
C27 C -0.1424(3) 0.1313(3) 0.29517(12) 0.0517(7) Uani 1 1 d . U .
H27 H -0.1434 0.0581 0.3234 0.062 Uiso 1 1 calc R U .
C34 C 0.1089(3) 0.7379(3) 0.34688(12) 0.0523(7) Uani 1 1 d . U .
H34 H 0.1098 0.8096 0.3181 0.063 Uiso 1 1 calc R U .
C24 C -0.1466(3) 0.3390(3) 0.21061(10) 0.0533(7) Uani 1 1 d . U .
H24 H -0.1498 0.4092 0.1813 0.064 Uiso 1 1 calc R U .
C26 C -0.2029(3) 0.0915(3) 0.24087(16) 0.0681(10) Uani 1 1 d . U .
H26 H -0.2441 -0.0099 0.2317 0.082 Uiso 1 1 calc R U .
C32 C 0.1665(4) 0.6756(4) 0.44393(14) 0.0722(9) Uani 1 1 d . U .
H32 H 0.2061 0.7078 0.4816 0.087 Uiso 1 1 calc R U .
C31 C 0.1129(3) 0.5315(3) 0.43268(11) 0.0547(7) Uani 1 1 d . U .
H31 H 0.1167 0.4624 0.4624 0.066 Uiso 1 1 calc R U .
C25 C -0.2055(4) 0.1960(4) 0.19865(14) 0.0715(10) Uani 1 1 d . U .
H25 H -0.2492 0.1658 0.1612 0.086 Uiso 1 1 calc R U .
C33 C 0.1655(4) 0.7813(4) 0.40076(16) 0.0738(10) Uani 1 1 d . U .
H33 H 0.2047 0.8834 0.4096 0.089 Uiso 1 1 calc R U .
C38 C 0.6661(4) 0.9517(3) 0.48276(10) 0.0467(7) Uani 1 1 d . . .
C39 C 0.5909(4) 0.8911(3) 0.53001(10) 0.0520(8) Uani 1 1 d . . .
C37 C 0.5740(4) 1.0610(3) 0.45310(11) 0.0533(8) Uani 1 1 d . . .
O3 O 0.6308(4) 1.1261(3) 0.41344(11) 0.0312(7) Uani 0.5 1 d . . P
H3A H 0.5481 1.1737 0.3976 0.047 Uiso 0.5 1 calc R U P
O4 O 0.6636(4) 0.8006(3) 0.56187(12) 0.0341(7) Uani 0.5 1 d . . P
H4 H 0.5919 0.7745 0.5861 0.051 Uiso 0.5 1 calc R U P
C40 C 0.8215(5) 0.9156(4) 0.47039(16) 0.0224(8) Uani 0.5 1 d . . P
H40A H 0.9088 0.9616 0.4990 0.034 Uiso 0.5 1 calc R U P
H40B H 0.8466 0.9522 0.4329 0.034 Uiso 0.5 1 calc R U P
H40C H 0.8300 0.8049 0.4696 0.034 Uiso 0.5 1 calc R U 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'
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'
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
C2 O1 H1 109.5 . .
C7 O2 H2 109.5 . .
C9 N1 C12 119.47(16) . .
C11 N2 C10 119.66(16) . .
C17 N3 C21 116.19(16) . .
O1 C2 C3 121.62(16) . .
O1 C2 C1 116.86(16) . .
C3 C2 C1 121.52(16) . .
O2 C7 C6 121.81(16) . .
O2 C7 C1 116.43(15) . .
C6 C7 C1 121.75(16) . .
C7 C1 C2 116.99(16) . .
C7 C1 C8 121.76(16) . .
C2 C1 C8 121.23(16) . .
N1 C12 C11 120.32(16) . .
N1 C12 C16 117.37(16) . .
C11 C12 C16 122.30(17) . .
N1 C9 C10 120.27(17) . .
N1 C9 C13 117.79(17) . .
C10 C9 C13 121.94(17) . .
C5 C6 C7 119.53(17) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C17 C18 C19 119.92(17) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
N2 C10 C9 120.22(17) . .
N2 C10 C14 118.03(17) . .
C9 C10 C14 121.74(17) . .
C20 C19 C18 116.12(17) . .
C20 C19 C22 121.09(17) . .
C18 C19 C22 122.79(16) . .
N2 C11 C12 119.99(16) . .
N2 C11 C15 118.11(17) . .
C12 C11 C15 121.89(17) . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C17 C18 123.70(18) . .
N3 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
C19 C22 C22 112.5(2) . 2_485
C19 C22 H22A 108.0(11) . .
C22 C22 H22A 108.8(10) 2_485 .
C19 C22 H22B 110.0(11) . .
C22 C22 H22B 109.4(11) 2_485 .
H22A C22 H22B 108.1(15) . .
C5 C3 C2 119.67(17) . .
C5 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C21 C20 C19 120.31(18) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C6 C5 C3 120.50(18) . .
C6 C5 H5 119.7 . .
C3 C5 H5 119.7 . .
N3 C21 C20 123.73(18) . .
N3 C21 H21 118.1 . .
C20 C21 H21 118.1 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C35 C36 C23 122.3(2) . .
C35 C36 H36 118.9 . .
C23 C36 H36 118.9 . .
C29 C28 C23 119.10(19) . .
C29 C28 C27 123.3(2) . .
C23 C28 C27 117.6(2) . .
C29 C30 C31 122.8(2) . .
C29 C30 C35 118.86(19) . .
C31 C30 C35 118.3(2) . .
C28 C29 C30 122.0(2) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C36 C35 C34 123.0(2) . .
C36 C35 C30 118.58(19) . .
C34 C35 C30 118.4(2) . .
C36 C23 C28 119.17(19) . .
C36 C23 C24 122.1(2) . .
C28 C23 C24 118.7(2) . .
C26 C27 C28 120.4(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C33 C34 C35 120.7(3) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C25 C24 C23 121.8(3) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C27 C26 C25 121.4(2) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C31 C32 C33 121.2(3) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C32 C31 C30 121.1(3) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C24 C25 C26 120.2(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C34 C33 C32 120.3(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C40 C38 C37 121.1(3) . .
C40 C38 C39 119.4(3) . .
C37 C38 C39 119.2(3) . .
O4 C39 C37 114.3(3) . 2_676
O4 C39 C38 125.5(3) . .
C37 C39 C38 120.1(2) 2_676 .
O3 C37 C39 114.6(3) . 2_676
O3 C37 C38 124.6(3) . .
C39 C37 C38 120.7(2) 2_676 .
C37 O3 H3A 109.5 . .
C39 O4 H4 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.368(2) .
O1 H1 0.8400 .
O2 C7 1.366(2) .
O2 H2 0.8400 .
N1 C9 1.336(2) .
N1 C12 1.339(2) .
N2 C11 1.337(2) .
N2 C10 1.338(2) .
N3 C17 1.333(2) .
N3 C21 1.340(2) .
C2 C3 1.387(3) .
C2 C1 1.401(2) .
C7 C6 1.387(3) .
C7 C1 1.398(2) .
C1 C8 1.496(2) .
C12 C11 1.396(2) .
C12 C16 1.498(3) .
C9 C10 1.394(3) .
C9 C13 1.499(3) .
C6 C5 1.378(3) .
C6 H6 0.9500 .
C18 C17 1.379(3) .
C18 C19 1.394(3) .
C18 H18 0.9500 .
C10 C14 1.500(3) .
C19 C20 1.383(3) .
C19 C22 1.500(3) .
C11 C15 1.493(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C17 H17 0.9500 .
C22 C22 1.533(4) 2_485
C22 H22A 1.02(2) .
C22 H22B 0.99(2) .
C3 C5 1.379(3) .
C3 H3 0.9500 .
C20 C21 1.372(3) .
C20 H20 0.9500 .
C5 H5 0.9500 .
C21 H21 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C36 C35 1.386(3) .
C36 C23 1.386(3) .
C36 H36 0.9500 .
C28 C29 1.382(3) .
C28 C23 1.423(3) .
C28 C27 1.437(3) .
C30 C29 1.395(3) .
C30 C31 1.421(3) .
C30 C35 1.435(3) .
C29 H29 0.9500 .
C35 C34 1.424(3) .
C23 C24 1.423(3) .
C27 C26 1.362(4) .
C27 H27 0.9500 .
C34 C33 1.353(4) .
C34 H34 0.9500 .
C24 C25 1.338(4) .
C24 H24 0.9500 .
C26 C25 1.389(4) .
C26 H26 0.9500 .
C32 C31 1.333(4) .
C32 C33 1.413(5) .
C32 H32 0.9500 .
C31 H31 0.9500 .
C25 H25 0.9500 .
C33 H33 0.9500 .
C38 C40 1.261(4) .
C38 C37 1.396(3) .
C38 C39 1.396(3) .
C39 O4 1.240(3) .
C39 C37 1.389(4) 2_676
C37 O3 1.211(3) .
C37 C39 1.388(4) 2_676
O3 H3A 0.8400 .
O4 H4 0.8400 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
