#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052630.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_7052630
loop_
_publ_author_name
'Maerz, Andrew K.'
'Fowler, Drew A.'
'Mossine, Andrew V.'
'Mistry, Miten'
'Kumari, Harshita'
'Barnes, Charles L.'
'Deakyne, Carol A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Solvent mediated self-assembly of organic nanostructures
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              784
_journal_paper_doi               10.1039/c1nj00005e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C47 H58 O14.4'
_chemical_formula_weight         853.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 111.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.531(7)
_cell_length_b                   10.5545(18)
_cell_length_c                   23.913(4)
_cell_measurement_temperature    173(2)
_cell_volume                     9261(3)
_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_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48210
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9563
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3641
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1820P)²+13.5295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.3266
_reflns_number_gt                5027
_reflns_number_total             9470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj00005e.txt
_cod_data_source_block           andyciso
_cod_original_formula_sum        'C47 H58 O14.40'
_cod_database_code               7052630
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
O1 O 0.03708(8) 1.0172(4) 0.28016(12) 0.0698(9) Uani 1 1 d . . .
H1O H 0.0178 0.9747 0.2716 0.084 Uiso 1 1 calc R . .
C1 C 0.10760(9) 1.0264(4) 0.43052(15) 0.0428(8) Uani 1 1 d . . .
H1 H 0.1334 1.0205 0.4493 0.051 Uiso 1 1 calc R . .
O2 O -0.00282(10) 1.0537(5) 0.35020(17) 0.0762(19) Uani 0.760(12) 1 d P . .
C2 C 0.09188(9) 1.0159(4) 0.36851(15) 0.0434(8) Uani 1 1 d . . .
O3 O 0.02704(7) 1.0705(3) 0.46986(12) 0.0640(8) Uani 1 1 d . . .
H3O H 0.0059 1.0460 0.4488 0.077 Uiso 1 1 calc R . .
C3 C 0.05414(10) 1.0251(4) 0.34150(16) 0.0512(9) Uani 1 1 d . . .
O4 O 0.05376(8) 1.0086(3) 0.59257(13) 0.0712(9) Uani 1 1 d . . .
H4O H 0.0327 0.9789 0.5835 0.085 Uiso 1 1 d . . .
C4 C 0.03312(10) 1.0431(4) 0.37623(17) 0.0538(10) Uani 1 1 d . . .
O5 O 0.04950(17) 0.7837(7) 0.6411(3) 0.121(3) Uani 0.755(13) 1 d P . .
C5 C 0.04980(10) 1.0527(4) 0.43826(17) 0.0518(9) Uani 1 1 d . . .
O6 O 0.09368(10) 0.5852(3) 0.64207(14) 0.0728(9) Uani 1 1 d . . .
H6O H 0.0888 0.5270 0.6163 0.087 Uiso 1 1 calc R . .
C6 C 0.08722(9) 1.0453(4) 0.46698(15) 0.0450(8) Uani 1 1 d . . .
O7 O 0.09101(10) 0.4318(4) 0.54849(14) 0.0772(9) Uani 1 1 d . . .
H7O H 0.0732 0.3835 0.5319 0.093 Uiso 1 1 calc R . .
C7 C 0.10486(10) 1.0564(4) 0.53494(16) 0.0502(9) Uani 1 1 d . B .
H7 H 0.0898 1.1178 0.5475 0.060 Uiso 1 1 calc R . .
O8 O 0.0687(3) 0.3246(9) 0.4367(4) 0.081(4) Uani 0.363(12) 1 d P . .
C8 C 0.12471(10) 0.8298(4) 0.56317(15) 0.0494(9) Uani 1 1 d . . .
H8 H 0.1417 0.8412 0.5440 0.059 Uiso 1 1 calc R . .
O9 O 0.10227(11) 0.3578(3) 0.36029(14) 0.0794(10) Uani 1 1 d . . .
H9O H 0.1064 0.4003 0.3338 0.095 Uiso 1 1 calc R . .
C9 C 0.10246(10) 0.9304(4) 0.56401(15) 0.0495(9) Uani 1 1 d . . .
O10 O 0.11606(10) 0.4738(3) 0.26402(12) 0.0733(9) Uani 1 1 d . . .
H10O H 0.1055 0.4647 0.2266 0.088 Uiso 1 1 calc R . .
C10 C 0.07762(11) 0.9118(5) 0.59196(17) 0.0580(11) Uani 1 1 d . . .
O11 O 0.07271(14) 0.6466(5) 0.18159(19) 0.079(2) Uani 0.663(12) 1 d P . .
C11 C 0.07505(12) 0.7964(5) 0.61719(19) 0.0646(12) Uani 1 1 d . . .
O12 O 0.06905(8) 0.8930(3) 0.21150(11) 0.0663(9) Uani 1 1 d . . .
H12O H 0.0597 0.9442 0.2285 0.080 Uiso 1 1 calc R . .
C12 C 0.09793(12) 0.6985(4) 0.61603(17) 0.0590(11) Uani 1 1 d . . .
O13 O 0.00861(14) 0.7506(6) 0.1093(3) 0.144(2) Uani 1 1 d . . .
C13 C 0.12343(10) 0.7123(4) 0.58910(15) 0.0511(9) Uani 1 1 d . . .
C14 C 0.14918(11) 0.6047(4) 0.58784(16) 0.0538(10) Uani 1 1 d . . .
H14 H 0.1472 0.5384 0.6164 0.065 Uiso 1 1 calc R . .
O15 O 0.0118(7) 0.564(2) 0.6074(10) 0.273(10) Uiso 0.50 1 d P . .
C15 C 0.15305(10) 0.5680(4) 0.48467(16) 0.0497(9) Uani 1 1 d . . .
H15 H 0.1721 0.6289 0.4952 0.060 Uiso 1 1 calc R . .
O16 O 0.0154(9) 0.335(3) 0.2436(18) 0.194(13) Uiso 0.25 1 d P . .
C16 C 0.13695(11) 0.5427(4) 0.52617(16) 0.0524(9) Uani 1 1 d . . .
O17 O 0.0198(6) 0.350(2) 0.3083(9) 0.230(8) Uiso 0.50 1 d P . .
C17 C 0.10842(13) 0.4565(4) 0.50893(19) 0.0613(11) Uani 1 1 d . . .
O18 O -0.0318(8) 0.378(3) 0.2789(13) 0.251(11) Uiso 0.40 1 d P . .
C18 C 0.09771(13) 0.3956(4) 0.4539(2) 0.0669(12) Uani 1 1 d . . .
C19 C 0.11483(12) 0.4226(4) 0.41394(18) 0.0592(11) Uani 1 1 d . . .
C20 C 0.14305(11) 0.5097(4) 0.42884(16) 0.0513(9) Uani 1 1 d . . .
C21 C 0.16041(10) 0.5445(4) 0.38330(16) 0.0514(9) Uani 1 1 d . . .
H21 H 0.1611 0.4652 0.3609 0.062 Uiso 1 1 calc R . .
C22 C 0.13398(9) 0.7645(4) 0.35174(15) 0.0457(9) Uani 1 1 d . . .
H22 H 0.1477 0.7911 0.3918 0.055 Uiso 1 1 calc R . .
C23 C 0.13608(10) 0.6382(4) 0.33690(15) 0.0488(9) Uani 1 1 d . . .
C24 C 0.11501(11) 0.6002(4) 0.27888(17) 0.0541(10) Uani 1 1 d . . .
C25 C 0.09235(11) 0.6847(4) 0.23756(16) 0.0577(11) Uani 1 1 d . . .
C26 C 0.09177(10) 0.8112(4) 0.25363(15) 0.0534(10) Uani 1 1 d . . .
C27 C 0.11291(9) 0.8537(4) 0.31131(15) 0.0452(9) Uani 1 1 d . . .
C28 C 0.11365(10) 0.9928(4) 0.32886(15) 0.0464(9) Uani 1 1 d . . .
H28 H 0.1013 1.0413 0.2907 0.056 Uiso 1 1 calc R . .
C29 C 0.14380(10) 1.1119(4) 0.55674(17) 0.0559(10) Uani 1 1 d . . .
H29A H 0.1608 1.0409 0.5601 0.067 Uiso 1 1 calc R A 1
H29B H 0.1451 1.1689 0.5247 0.067 Uiso 1 1 calc R A 1
C31 C 0.1655(6) 1.101(2) 0.6694(9) 0.090(8) Uani 0.296(14) 1 d P B 1
H31A H 0.1901 1.1172 0.6986 0.135 Uiso 0.296(14) 1 calc PR B 1
H31B H 0.1634 1.0119 0.6569 0.135 Uiso 0.296(14) 1 calc PR B 1
H31C H 0.1477 1.1189 0.6881 0.135 Uiso 0.296(14) 1 calc PR B 1
C33 C 0.18900(11) 0.6475(4) 0.61162(17) 0.0579(10) Uani 1 1 d . . .
H33A H 0.2043 0.5756 0.6086 0.070 Uiso 1 1 calc R . .
H33B H 0.1917 0.7161 0.5853 0.070 Uiso 1 1 calc R . .
C34 C 0.20351(12) 0.6951(5) 0.67657(18) 0.0686(13) Uani 1 1 d . . .
H34 H 0.1860 0.7602 0.6800 0.082 Uiso 1 1 calc R . .
C35 C 0.24025(16) 0.7599(6) 0.6916(2) 0.0936(18) Uani 1 1 d . . .
H35A H 0.2485 0.7938 0.7327 0.140 Uiso 1 1 calc R . .
H35B H 0.2378 0.8293 0.6631 0.140 Uiso 1 1 calc R . .
H35C H 0.2581 0.6983 0.6887 0.140 Uiso 1 1 calc R . .
C36 C 0.20577(15) 0.5912(6) 0.7213(2) 0.0875(17) Uani 1 1 d . . .
H36A H 0.2228 0.5258 0.7191 0.131 Uiso 1 1 calc R . .
H36B H 0.1816 0.5536 0.7118 0.131 Uiso 1 1 calc R . .
H36C H 0.2144 0.6268 0.7621 0.131 Uiso 1 1 calc R . .
C37 C 0.19963(11) 0.5930(4) 0.41119(18) 0.0563(10) Uani 1 1 d . . .
H37A H 0.1995 0.6729 0.4328 0.068 Uiso 1 1 calc R . .
H37B H 0.2080 0.6136 0.3781 0.068 Uiso 1 1 calc R . .
C38 C 0.22751(12) 0.5028(5) 0.4550(2) 0.0696(13) Uani 1 1 d . . .
H38 H 0.2212 0.4942 0.4917 0.084 Uiso 1 1 calc R . .
C39 C 0.26529(13) 0.5606(6) 0.4746(2) 0.0880(17) Uani 1 1 d . . .
H39A H 0.2720 0.5713 0.4394 0.132 Uiso 1 1 calc R . .
H39B H 0.2829 0.5046 0.5038 0.132 Uiso 1 1 calc R . .
H39C H 0.2653 0.6434 0.4932 0.132 Uiso 1 1 calc R . .
C40 C 0.22636(16) 0.3714(6) 0.4285(3) 0.0908(17) Uani 1 1 d . . .
H40A H 0.2265 0.3787 0.3877 0.136 Uiso 1 1 calc R . .
H40B H 0.2041 0.3277 0.4268 0.136 Uiso 1 1 calc R . .
H40C H 0.2477 0.3230 0.4538 0.136 Uiso 1 1 calc R . .
C41 C 0.15317(10) 1.0425(4) 0.35664(18) 0.0539(10) Uani 1 1 d . . .
H41A H 0.1527 1.1321 0.3685 0.065 Uiso 1 1 calc R . .
H41B H 0.1665 0.9935 0.3936 0.065 Uiso 1 1 calc R . .
C42 C 0.17371(14) 1.0335(5) 0.3146(2) 0.0767(14) Uani 1 1 d . . .
H42 H 0.1718 0.9440 0.3000 0.092 Uiso 1 1 calc R . .
C43 C 0.21392(15) 1.0630(7) 0.3472(3) 0.101(2) Uani 1 1 d . . .
H43A H 0.2167 1.1499 0.3627 0.152 Uiso 1 1 calc R . .
H43B H 0.2266 1.0542 0.3192 0.152 Uiso 1 1 calc R . .
H43C H 0.2244 1.0038 0.3809 0.152 Uiso 1 1 calc R . .
C44 C 0.1563(2) 1.1183(10) 0.2597(3) 0.152(4) Uani 1 1 d . . .
H44A H 0.1303 1.0976 0.2403 0.229 Uiso 1 1 calc R . .
H44B H 0.1683 1.1045 0.2310 0.229 Uiso 1 1 calc R . .
H44C H 0.1589 1.2072 0.2723 0.229 Uiso 1 1 calc R . .
C45 C -0.0541(2) 0.7164(8) 0.0647(5) 0.182(5) Uani 1 1 d . . .
H45A H -0.0504 0.7121 0.0265 0.272 Uiso 1 1 calc R . .
H45B H -0.0689 0.7910 0.0647 0.272 Uiso 1 1 calc R . .
H45C H -0.0668 0.6398 0.0694 0.272 Uiso 1 1 calc R . .
C46 C -0.02099(17) 0.7249(6) 0.1115(3) 0.0957(18) Uani 1 1 d . . .
C47 C -0.0222(3) 0.7053(12) 0.1737(4) 0.179(4) Uani 1 1 d . . .
H47A H -0.0294 0.6178 0.1774 0.268 Uiso 1 1 calc R . .
H47B H -0.0400 0.7636 0.1793 0.268 Uiso 1 1 calc R . .
H47C H 0.0019 0.7217 0.2045 0.268 Uiso 1 1 calc R . .
O14 O 0.0212(3) 0.3342(11) 0.5026(6) 0.146(5) Uiso 0.67(2) 1 d P . .
O14' O 0.0351(5) 0.2896(18) 0.5379(10) 0.118(8) Uiso 0.33(2) 1 d P . .
C30 C 0.1580(6) 1.185(3) 0.6154(11) 0.062(6) Uani 0.296(14) 1 d P B 1
H30 H 0.1385 1.2454 0.6148 0.074 Uiso 0.296(14) 1 calc PR B 1
C30' C 0.1619(3) 1.1221(12) 0.6262(4) 0.067(3) Uani 0.704(14) 1 d P B 2
H30' H 0.1642 1.0356 0.6443 0.080 Uiso 0.704(14) 1 calc PR B 2
C32 C 0.1914(6) 1.261(2) 0.6240(11) 0.077(6) Uani 0.296(14) 1 d P B 1
H32A H 0.2048 1.2221 0.6012 0.116 Uiso 0.296(14) 1 calc PR B 1
H32B H 0.2070 1.2625 0.6669 0.116 Uiso 0.296(14) 1 calc PR B 1
H32C H 0.1844 1.3473 0.6097 0.116 Uiso 0.296(14) 1 calc PR B 1
C32' C 0.2000(3) 1.177(2) 0.6396(6) 0.147(8) Uani 0.704(14) 1 d P B 2
H32D H 0.2132 1.1817 0.6833 0.220 Uiso 0.704(14) 1 calc PR B 2
H32E H 0.1978 1.2627 0.6225 0.220 Uiso 0.704(14) 1 calc PR B 2
H32F H 0.2134 1.1230 0.6218 0.220 Uiso 0.704(14) 1 calc PR B 2
C31' C 0.1417(2) 1.2059(9) 0.6530(3) 0.083(3) Uani 0.704(14) 1 d P B 2
H31D H 0.1541 1.2070 0.6969 0.124 Uiso 0.704(14) 1 calc PR B 2
H31E H 0.1168 1.1739 0.6425 0.124 Uiso 0.704(14) 1 calc PR B 2
H31F H 0.1408 1.2921 0.6372 0.124 Uiso 0.704(14) 1 calc PR B 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'
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
_geom_angle_publ_flag
C3 O1 H1O 109.5 . . ?
C2 C1 C6 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C6 C1 H1 118.5 . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 C28 123.3(3) . . ?
C3 C2 C28 118.7(3) . . ?
C5 O3 H3O 109.5 . . ?
O1 C3 C4 118.9(3) . . ?
O1 C3 C2 120.5(3) . . ?
C4 C3 C2 120.6(3) . . ?
C10 O4 H4O 109.5 . . ?
O2 C4 C5 119.8(4) . . ?
O2 C4 C3 120.3(4) . . ?
C5 C4 C3 119.9(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 O3 121.9(3) . . ?
C4 C5 O3 116.5(3) . . ?
C12 O6 H6O 109.5 . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C7 120.6(3) . . ?
C1 C6 C7 122.4(3) . . ?
C17 O7 H7O 109.5 . . ?
C6 C7 C9 109.9(3) . . ?
C6 C7 C29 113.2(3) . . ?
C9 C7 C29 113.7(3) . . ?
C6 C7 H7 106.5 . . ?
C9 C7 H7 106.5 . . ?
C29 C7 H7 106.5 . . ?
C9 C8 C13 123.2(3) . . ?
C9 C8 H8 118.4 . . ?
C13 C8 H8 118.4 . . ?
C19 O9 H9O 109.5 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 C7 121.1(3) . . ?
C10 C9 C7 121.2(3) . . ?
C24 O10 H10O 109.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 O4 118.8(4) . . ?
C9 C10 O4 120.1(4) . . ?
O5 C11 C10 117.7(5) . . ?
O5 C11 C12 122.5(5) . . ?
C10 C11 C12 119.8(4) . . ?
C26 O12 H12O 109.5 . . ?
C11 C12 O6 116.5(4) . . ?
C11 C12 C13 121.6(4) . . ?
O6 C12 C13 121.9(4) . . ?
C12 C13 C8 116.8(4) . . ?
C12 C13 C14 122.1(4) . . ?
C8 C13 C14 121.0(3) . . ?
C16 C14 C33 113.6(3) . . ?
C16 C14 C13 111.4(3) . . ?
C33 C14 C13 111.9(4) . . ?
C16 C14 H14 106.5 . . ?
C33 C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C20 C15 C16 124.1(4) . . ?
C20 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
O18 O16 O16 149(4) 2 2 ?
O18 O16 O17 95(4) 2 2 ?
O16 O16 O17 63(3) 2 2 ?
O18 O16 O17 127(4) 2 . ?
O16 O16 O17 62(3) 2 . ?
O17 O16 O17 124(3) 2 . ?
C17 C16 C15 116.8(4) . . ?
C17 C16 C14 120.1(4) . . ?
C15 C16 C14 123.1(4) . . ?
O16 O17 O16 54(3) 2 . ?
C18 C17 O7 120.6(4) . . ?
C18 C17 C16 121.0(4) . . ?
O7 C17 C16 118.4(4) . . ?
O8 C18 C17 119.3(6) . . ?
O8 C18 C19 119.9(6) . . ?
C17 C18 C19 120.3(4) . . ?
O9 C19 C20 123.2(4) . . ?
O9 C19 C18 116.1(4) . . ?
C20 C19 C18 120.7(4) . . ?
C19 C20 C15 117.1(4) . . ?
C19 C20 C21 120.5(3) . . ?
C15 C20 C21 122.3(4) . . ?
C23 C21 C37 111.2(3) . . ?
C23 C21 C20 110.1(3) . . ?
C37 C21 C20 114.8(3) . . ?
C23 C21 H21 106.8 . . ?
C37 C21 H21 106.8 . . ?
C20 C21 H21 106.8 . . ?
C27 C22 C23 123.5(3) . . ?
C27 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C24 C23 C22 117.5(3) . . ?
C24 C23 C21 121.4(4) . . ?
C22 C23 C21 121.0(3) . . ?
C25 C24 O10 120.7(3) . . ?
C25 C24 C23 121.1(4) . . ?
O10 C24 C23 118.1(4) . . ?
O11 C25 C24 120.2(4) . . ?
O11 C25 C26 120.2(4) . . ?
C24 C25 C26 119.6(3) . . ?
O12 C26 C25 118.2(3) . . ?
O12 C26 C27 120.6(4) . . ?
C25 C26 C27 121.1(4) . . ?
C22 C27 C26 117.1(4) . . ?
C22 C27 C28 121.2(3) . . ?
C26 C27 C28 121.7(3) . . ?
C2 C28 C27 111.7(3) . . ?
C2 C28 C41 113.2(3) . . ?
C27 C28 C41 111.0(3) . . ?
C2 C28 H28 106.8 . . ?
C27 C28 H28 106.8 . . ?
C41 C28 H28 106.8 . . ?
C30 C29 C7 119.1(10) . . ?
C30 C29 C30' 26.5(8) . . ?
C7 C29 C30' 113.1(5) . . ?
C30 C29 H29A 107.6 . . ?
C7 C29 H29A 107.6 . . ?
C30' C29 H29A 86.4 . . ?
C30 C29 H29B 107.6 . . ?
C7 C29 H29B 107.6 . . ?
C30' C29 H29B 130.6 . . ?
H29A C29 H29B 107.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C33 C14 114.9(4) . . ?
C34 C33 H33A 108.6 . . ?
C14 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C14 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C36 C34 C35 111.0(4) . . ?
C36 C34 C33 112.5(4) . . ?
C35 C34 C33 110.6(4) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C33 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 C38 116.3(4) . . ?
C21 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
C21 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C40 111.6(4) . . ?
C39 C38 C37 109.6(4) . . ?
C40 C38 C37 112.2(4) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 . . ?
C42 C41 C28 113.6(3) . . ?
C42 C41 H41A 108.8 . . ?
C28 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C28 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 111.4(4) . . ?
C41 C42 C44 110.7(5) . . ?
C43 C42 C44 111.9(5) . . ?
C41 C42 H42 107.5 . . ?
C43 C42 H42 107.5 . . ?
C44 C42 H42 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O13 C46 C45 128.1(8) . . ?
O13 C46 C47 116.9(7) . . ?
C45 C46 C47 114.9(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C30 C31 108.5(17) . . ?
C32 C30 C29 114.0(19) . . ?
C31 C30 C29 113(2) . . ?
C32 C30 H30 107.1 . . ?
C31 C30 H30 107.1 . . ?
C29 C30 H30 107.1 . . ?
C31' C30' C32' 109.1(9) . . ?
C31' C30' C29 113.3(7) . . ?
C32' C30' C29 106.1(8) . . ?
C31' C30' H30' 109.4 . . ?
C32' C30' H30' 109.4 . . ?
C29 C30' H30' 109.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
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
O1 C3 1.370(4) . ?
O1 H1O 0.8400 . ?
C1 C2 1.383(5) . ?
C1 C6 1.404(5) . ?
C1 H1 0.9500 . ?
O2 C4 1.327(5) . ?
C2 C3 1.391(5) . ?
C2 C28 1.519(5) . ?
O3 C5 1.386(4) . ?
O3 H3O 0.8400 . ?
C3 C4 1.389(5) . ?
O4 C10 1.394(5) . ?
O4 H4O 0.8398 . ?
C4 C5 1.385(5) . ?
O5 C11 1.340(6) . ?
C5 C6 1.382(5) . ?
O6 C12 1.387(5) . ?
O6 H6O 0.8400 . ?
C6 C7 1.516(5) . ?
O7 C17 1.386(5) . ?
O7 H7O 0.8400 . ?
C7 C9 1.520(6) . ?
C7 C29 1.545(6) . ?
C7 H7 1.0000 . ?
O8 C18 1.303(10) . ?
C8 C9 1.384(5) . ?
C8 C13 1.395(6) . ?
C8 H8 0.9500 . ?
O9 C19 1.373(5) . ?
O9 H9O 0.8400 . ?
C9 C10 1.392(5) . ?
O10 C24 1.385(5) . ?
O10 H10O 0.8400 . ?
C10 C11 1.379(7) . ?
O11 C25 1.335(5) . ?
C11 C12 1.381(6) . ?
O12 C26 1.377(5) . ?
O12 H12O 0.8400 . ?
C12 C13 1.391(5) . ?
O13 C46 1.221(8) . ?
C13 C14 1.533(6) . ?
C14 C16 1.519(5) . ?
C14 C33 1.530(6) . ?
C14 H14 1.0000 . ?
C15 C20 1.387(5) . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
O16 O18 1.08(4) 2 ?
O16 O16 1.36(6) 2 ?
O16 O17 1.49(4) 2 ?
O16 O17 1.50(4) . ?
C16 C17 1.387(6) . ?
O17 O16 1.49(4) 2 ?
C17 C18 1.382(6) . ?
O18 O16 1.08(4) 2 ?
C18 C19 1.390(6) . ?
C19 C20 1.386(6) . ?
C20 C21 1.532(6) . ?
C21 C23 1.530(5) . ?
C21 C37 1.530(6) . ?
C21 H21 1.0000 . ?
C22 C27 1.384(5) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C24 C25 1.384(6) . ?
C25 C26 1.392(6) . ?
C26 C27 1.395(5) . ?
C27 C28 1.523(6) . ?
C28 C41 1.544(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.51(3) . ?
C29 C30' 1.548(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C30 1.50(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.527(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.512(7) . ?
C34 C35 1.522(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.536(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.517(7) . ?
C38 C40 1.519(8) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.512(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(7) . ?
C42 C44 1.526(9) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.374(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.520(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 O14' 0.943(17) . ?
C30 C32 1.49(3) . ?
C30 H30 1.0000 . ?
C30' C31' 1.488(14) . ?
C30' C32' 1.534(17) . ?
C30' H30' 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C1 C2 C28 -178.7(4) . . . . ?
C1 C2 C3 O1 179.1(4) . . . . ?
C28 C2 C3 O1 -2.0(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C28 C2 C3 C4 178.4(4) . . . . ?
O1 C3 C4 O2 -0.7(7) . . . . ?
C2 C3 C4 O2 178.9(4) . . . . ?
O1 C3 C4 C5 -179.3(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
O2 C4 C5 C6 -178.4(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
O2 C4 C5 O3 1.5(7) . . . . ?
C3 C4 C5 O3 -179.9(4) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
O3 C5 C6 C1 179.6(4) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
O3 C5 C6 C7 0.0(6) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C6 C7 179.9(4) . . . . ?
C5 C6 C7 C9 80.5(5) . . . . ?
C1 C6 C7 C9 -99.1(4) . . . . ?
C5 C6 C7 C29 -151.2(4) . . . . ?
C1 C6 C7 C29 29.2(5) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
C13 C8 C9 C7 -179.8(3) . . . . ?
C6 C7 C9 C8 74.9(4) . . . . ?
C29 C7 C9 C8 -53.2(5) . . . . ?
C6 C7 C9 C10 -104.5(4) . . . . ?
C29 C7 C9 C10 127.4(4) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C7 C9 C10 C11 178.7(4) . . . . ?
C8 C9 C10 O4 -178.1(4) . . . . ?
C7 C9 C10 O4 1.4(6) . . . . ?
C9 C10 C11 O5 -177.3(5) . . . . ?
O4 C10 C11 O5 0.0(7) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
O4 C10 C11 C12 178.7(4) . . . . ?
O5 C11 C12 O6 -1.1(7) . . . . ?
C10 C11 C12 O6 -179.8(4) . . . . ?
O5 C11 C12 C13 177.7(5) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C8 -0.2(6) . . . . ?
O6 C12 C13 C8 178.6(4) . . . . ?
C11 C12 C13 C14 179.6(4) . . . . ?
O6 C12 C13 C14 -1.6(6) . . . . ?
C9 C8 C13 C12 0.8(6) . . . . ?
C9 C8 C13 C14 -178.9(3) . . . . ?
C12 C13 C14 C16 103.7(4) . . . . ?
C8 C13 C14 C16 -76.5(5) . . . . ?
C12 C13 C14 C33 -128.0(4) . . . . ?
C8 C13 C14 C33 51.8(4) . . . . ?
C20 C15 C16 C17 -2.1(6) . . . . ?
C20 C15 C16 C14 178.0(4) . . . . ?
C33 C14 C16 C17 154.3(4) . . . . ?
C13 C14 C16 C17 -78.4(5) . . . . ?
C33 C14 C16 C15 -25.8(5) . . . . ?
C13 C14 C16 C15 101.6(4) . . . . ?
O18 O16 O17 O16 146(4) 2 . . 2 ?
O17 O16 O17 O16 14(4) 2 . . 2 ?
C15 C16 C17 C18 2.4(6) . . . . ?
C14 C16 C17 C18 -177.7(4) . . . . ?
C15 C16 C17 O7 -178.1(4) . . . . ?
C14 C16 C17 O7 1.8(6) . . . . ?
O7 C17 C18 O8 7.0(8) . . . . ?
C16 C17 C18 O8 -173.5(6) . . . . ?
O7 C17 C18 C19 178.8(4) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
O8 C18 C19 O9 -8.1(8) . . . . ?
C17 C18 C19 O9 -179.8(4) . . . . ?
O8 C18 C19 C20 172.3(7) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
O9 C19 C20 C15 -179.8(4) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
O9 C19 C20 C21 3.9(6) . . . . ?
C18 C19 C20 C21 -176.6(4) . . . . ?
C16 C15 C20 C19 1.0(6) . . . . ?
C16 C15 C20 C21 177.3(3) . . . . ?
C19 C20 C21 C23 78.5(5) . . . . ?
C15 C20 C21 C23 -97.6(4) . . . . ?
C19 C20 C21 C37 -155.1(4) . . . . ?
C15 C20 C21 C37 28.8(5) . . . . ?
C27 C22 C23 C24 -1.9(6) . . . . ?
C27 C22 C23 C21 178.9(3) . . . . ?
C37 C21 C23 C24 127.0(4) . . . . ?
C20 C21 C23 C24 -104.6(4) . . . . ?
C37 C21 C23 C22 -53.8(5) . . . . ?
C20 C21 C23 C22 74.6(5) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C21 C23 C24 C25 178.4(4) . . . . ?
C22 C23 C24 O10 -178.2(4) . . . . ?
C21 C23 C24 O10 1.0(6) . . . . ?
O10 C24 C25 O11 -3.8(7) . . . . ?
C23 C24 C25 O11 179.0(4) . . . . ?
O10 C24 C25 C26 179.9(4) . . . . ?
C23 C24 C25 C26 2.7(6) . . . . ?
O11 C25 C26 O12 3.5(6) . . . . ?
C24 C25 C26 O12 179.8(4) . . . . ?
O11 C25 C26 C27 -178.1(4) . . . . ?
C24 C25 C26 C27 -1.8(6) . . . . ?
C23 C22 C27 C26 2.7(5) . . . . ?
C23 C22 C27 C28 -175.8(3) . . . . ?
O12 C26 C27 C22 177.6(3) . . . . ?
C25 C26 C27 C22 -0.8(5) . . . . ?
O12 C26 C27 C28 -3.9(5) . . . . ?
C25 C26 C27 C28 177.7(4) . . . . ?
C1 C2 C28 C27 99.2(4) . . . . ?
C3 C2 C28 C27 -79.7(4) . . . . ?
C1 C2 C28 C41 -27.0(5) . . . . ?
C3 C2 C28 C41 154.1(4) . . . . ?
C22 C27 C28 C2 -76.6(4) . . . . ?
C26 C27 C28 C2 105.0(4) . . . . ?
C22 C27 C28 C41 50.8(4) . . . . ?
C26 C27 C28 C41 -127.6(4) . . . . ?
C6 C7 C29 C30 151.6(11) . . . . ?
C9 C7 C29 C30 -82.1(12) . . . . ?
C6 C7 C29 C30' -179.5(5) . . . . ?
C9 C7 C29 C30' -53.2(6) . . . . ?
C16 C14 C33 C34 -172.7(4) . . . . ?
C13 C14 C33 C34 60.1(5) . . . . ?
C14 C33 C34 C36 66.8(5) . . . . ?
C14 C33 C34 C35 -168.4(4) . . . . ?
C23 C21 C37 C38 -175.5(3) . . . . ?
C20 C21 C37 C38 58.7(5) . . . . ?
C21 C37 C38 C39 175.5(4) . . . . ?
C21 C37 C38 C40 50.9(5) . . . . ?
C2 C28 C41 C42 -173.4(4) . . . . ?
C27 C28 C41 C42 60.1(4) . . . . ?
C28 C41 C42 C43 -170.6(4) . . . . ?
C28 C41 C42 C44 64.2(6) . . . . ?
C7 C29 C30 C32 -165.2(13) . . . . ?
C30' C29 C30 C32 111(3) . . . . ?
C7 C29 C30 C31 70.5(19) . . . . ?
C30' C29 C30 C31 -13.4(18) . . . . ?
C30 C29 C30' C31' 48(2) . . . . ?
C7 C29 C30' C31' -60.8(10) . . . . ?
C30 C29 C30' C32' -71(3) . . . . ?
C7 C29 C30' C32' 179.6(8) . . . . ?
