#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006912.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_2006912
loop_
_publ_author_name
'Parvez, M.'
'Gul, W.'
'Anwar, S.'
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4
;
_publ_section_title
;
 Chasmanthinine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              125
_journal_page_last               126
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C36 H49 N O9'
_chemical_formula_moiety         'C36 H49 N O9'
_chemical_formula_structural     'C36 H49 N O9'
_chemical_formula_sum            'C36 H49 N O9'
_chemical_formula_weight         639.78
_chemical_name_common            chasmanthinine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.300(2)
_cell_length_b                   14.813(5)
_cell_length_c                   27.654(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     3400.0(16)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5751
_diffrn_reflns_theta_max         67.6
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ' not measured '
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.253
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.062P)^2^+2.05P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1513
_refine_ls_wR_factor_obs         0.1262
_reflns_number_observed          4727
_reflns_number_total             5037
_reflns_observed_criterion       'I > 2\s(I) '
_[local]_cod_data_source_file    fg1328.cif
_[local]_cod_data_source_block   Chasmanthinine
_[local]_cod_cif_authors_sg_H-M  'P 21 21 21 '
_cod_database_code               2006912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0527(13) 0.0741(15) 0.0437(11) 0.0001(12) 0.0093(10) 0.0072(11)
O2 0.118(2) 0.067(2) 0.065(2) -0.035(2) -0.012(2) -0.0090(14)
O3 0.0527(12) 0.0570(13) 0.0501(12) -0.0131(11) 0.0089(10) -0.0129(11)
O4 0.0386(10) 0.0487(11) 0.0429(10) -0.0048(9) 0.0045(9) 0.0054(9)
O5 0.0401(12) 0.077(2) 0.0693(15) 0.0039(12) 0.0022(11) 0.0048(14)
O6 0.0574(13) 0.0664(15) 0.0602(14) 0.0016(12) 0.0057(12) -0.0215(12)
O7 0.072(2) 0.073(2) 0.074(2) 0.0188(14) -0.0353(14) -0.0286(14)
O8 0.0525(12) 0.0455(11) 0.0499(12) -0.0058(10) -0.0068(10) 0.0036(10)
O9 0.095(2) 0.088(2) 0.073(2) -0.016(2) -0.034(2) 0.026(2)
N1 0.0375(12) 0.0436(13) 0.0482(14) -0.0024(11) -0.0092(11) 0.0035(12)
C1 0.0360(15) 0.060(2) 0.045(2) -0.0024(14) -0.0003(13) 0.009(2)
C2 0.041(2) 0.067(2) 0.064(2) -0.012(2) 0.001(2) 0.014(2)
C3 0.041(2) 0.061(2) 0.065(2) -0.017(2) -0.008(2) 0.008(2)
C4 0.045(2) 0.049(2) 0.049(2) -0.0086(14) -0.0089(14) 0.0026(15)
C5 0.0391(14) 0.047(2) 0.0395(14) -0.0042(13) -0.0072(12) 0.0067(14)
C6 0.044(2) 0.044(2) 0.0366(14) -0.0079(14) 0.0003(13) -0.0020(13)
C7 0.0313(13) 0.045(2) 0.0417(15) -0.0009(12) 0.0026(12) -0.0002(13)
C8 0.0358(14) 0.043(2) 0.0365(14) -0.0034(13) 0.0018(12) 0.0039(13)
C9 0.0348(14) 0.045(2) 0.046(2) -0.0002(13) -0.0017(12) -0.0014(14)
C10 0.0334(14) 0.049(2) 0.052(2) -0.0005(13) 0.0029(13) -0.0006(15)
C11 0.0329(13) 0.046(2) 0.0409(15) -0.0028(13) 0.0000(12) 0.0035(13)
C12 0.059(2) 0.072(2) 0.056(2) -0.017(2) 0.017(2) -0.016(2)
C13 0.050(2) 0.047(2) 0.054(2) 0.0014(15) 0.0076(15) -0.008(2)
C14 0.0378(15) 0.046(2) 0.052(2) -0.0002(13) -0.0033(13) -0.0020(15)
C15 0.0378(14) 0.050(2) 0.044(2) -0.0064(14) -0.0032(13) -0.0024(14)
C16 0.060(2) 0.048(2) 0.039(2) 0.001(2) -0.0017(15) 0.0000(14)
C17 0.0375(14) 0.0406(15) 0.0397(15) -0.0019(13) -0.0017(12) 0.0003(13)
C18 0.069(2) 0.059(2) 0.052(2) -0.021(2) -0.014(2) -0.002(2)
C19 0.049(2) 0.047(2) 0.048(2) -0.0055(15) -0.0063(14) -0.0002(15)
C20 0.076(3) 0.076(2) 0.062(2) 0.001(2) 0.031(2) 0.010(2)
C21 0.136(13) 0.074(7) 0.106(10) -0.044(8) -0.027(8) -0.024(7)
C21A 0.122(12) 0.114(10) 0.058(6) -0.046(8) -0.005(6) -0.030(6)
C22 0.062(2) 0.078(3) 0.056(2) -0.010(2) 0.020(2) -0.015(2)
C23 0.040(2) 0.055(2) 0.051(2) -0.006(2) 0.0077(14) -0.003(2)
C24 0.065(2) 0.090(3) 0.077(3) -0.011(2) 0.027(2) 0.016(2)
C25 0.064(6) 0.093(7) 0.068(6) 0.024(6) -0.007(5) -0.024(6)
C25A 0.068(6) 0.121(9) 0.064(7) 0.029(6) -0.036(7) -0.013(6)
C26 0.071(2) 0.050(2) 0.051(2) -0.006(2) -0.010(2) 0.008(2)
C27 0.084(3) 0.059(2) 0.052(2) -0.019(2) -0.004(2) 0.014(2)
C28 0.069(2) 0.047(2) 0.049(2) -0.006(2) 0.009(2) -0.002(2)
C29 0.064(2) 0.048(2) 0.058(2) -0.011(2) 0.009(2) -0.008(2)
C30 0.065(2) 0.056(2) 0.092(3) -0.010(2) 0.002(2) -0.004(2)
C31 0.071(3) 0.071(3) 0.138(4) -0.005(2) -0.019(3) -0.016(3)
C32 0.080(3) 0.079(3) 0.152(5) -0.034(3) 0.004(3) -0.018(3)
C33 0.109(4) 0.068(3) 0.112(4) -0.043(3) 0.023(3) -0.005(3)
C34 0.096(3) 0.065(2) 0.072(3) -0.021(2) 0.005(2) -0.001(2)
C35 0.045(2) 0.058(2) 0.070(2) 0.002(2) -0.017(2) 0.008(2)
C36 0.068(2) 0.061(2) 0.086(3) 0.009(2) -0.019(2) 0.004(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.6756(3) 0.4908(2) 0.78360(8) 0.0568(6) Uani d . 1 O
O2 0.6810(4) 0.7060(2) 0.97521(9) 0.0836(9) Uani d D 1 O
O3 0.3704(3) 0.5074(2) 0.97457(8) 0.0533(6) Uani d . 1 O
O4 0.2104(2) 0.29439(14) 0.92058(7) 0.0434(5) Uani d . 1 O
O5 -0.0203(3) 0.3688(2) 0.90565(9) 0.0620(6) Uani d . 1 O
O6 0.5116(3) 0.1715(2) 0.76803(9) 0.0613(6) Uani d . 1 O
O7 0.2112(3) 0.2179(2) 0.76602(10) 0.0731(8) Uani d D 1 O
O8 0.3259(3) 0.14510(14) 0.86023(8) 0.0493(5) Uani d . 1 O
O9 0.4138(4) 0.0926(2) 0.93175(10) 0.0853(9) Uani d . 1 O
N1 0.4303(3) 0.5853(2) 0.85569(9) 0.0431(6) Uani d . 1 N
C1 0.7320(4) 0.4889(2) 0.83278(11) 0.0472(7) Uani d . 1 C
C2 0.7914(4) 0.5824(2) 0.84567(13) 0.0573(9) Uani d . 1 C
C3 0.7988(4) 0.5983(2) 0.89916(12) 0.0556(8) Uani d . 1 C
C4 0.6367(4) 0.5784(2) 0.92393(12) 0.0475(7) Uani d . 1 C
C5 0.6035(4) 0.4761(2) 0.92026(10) 0.0419(7) Uani d . 1 C
C6 0.4345(4) 0.4468(2) 0.93945(10) 0.0416(7) Uani d . 1 C
C7 0.3287(3) 0.4383(2) 0.89367(10) 0.0393(6) Uani d . 1 C
C8 0.3019(3) 0.3386(2) 0.88106(10) 0.0386(6) Uani d . 1 C
C9 0.4647(3) 0.2894(2) 0.88364(11) 0.0418(7) Uani d . 1 C
C10 0.6014(3) 0.3444(2) 0.85939(11) 0.0448(7) Uani d . 1 C
C11 0.5964(3) 0.4491(2) 0.86545(10) 0.0401(7) Uani d . 1 C
C12 0.6021(4) 0.3074(3) 0.80684(13) 0.0623(10) Uani d . 1 C
C13 0.4691(4) 0.2375(2) 0.80314(12) 0.0503(8) Uani d . 1 C
C14 0.4645(4) 0.2019(2) 0.85442(11) 0.0455(7) Uani d . 1 C
C15 0.2129(4) 0.3227(2) 0.83269(11) 0.0438(7) Uani d . 1 C
C16 0.3083(4) 0.2833(2) 0.79000(11) 0.0492(7) Uani d D 1 C
C17 0.4292(3) 0.4856(2) 0.85460(10) 0.0393(6) Uani d . 1 C
C18 0.6551(5) 0.6111(2) 0.97610(12) 0.0601(9) Uani d D 1 C
C19 0.4941(4) 0.6279(2) 0.89992(11) 0.0482(7) Uani d . 1 C
C20 0.7984(5) 0.4846(3) 0.74901(13) 0.0714(11) Uani d . 1 C
C21 0.6495(14) 0.7494(8) 1.0202(3) 0.105(6) Uani d PD 0.50 C
C21A 0.7241(14) 0.7392(9) 1.0218(2) 0.098(5) Uani d PD 0.50 C
C22 0.2350(4) 0.4730(3) 0.99992(13) 0.0653(10) Uani d . 1 C
C23 0.0551(4) 0.3143(2) 0.92843(12) 0.0486(8) Uani d . 1 C
C24 -0.0117(5) 0.2596(3) 0.96858(15) 0.0775(12) Uani d . 1 C
C25 0.0628(9) 0.2449(8) 0.7445(5) 0.075(4) Uani d PD 0.50 C
C25A 0.1026(12) 0.2640(7) 0.7346(4) 0.085(4) Uani d PD 0.50 C
C26 0.3147(5) 0.0936(2) 0.89978(12) 0.0574(9) Uani d . 1 C
C27 0.1656(5) 0.0402(3) 0.89904(13) 0.0649(10) Uani d . 1 C
C28 0.0544(4) 0.0471(2) 0.86523(12) 0.0547(8) Uani d . 1 C
C29 -0.0961(3) -0.0045(2) 0.85991(9) 0.0565(8) Uani d G 1 C
C30 -0.2049(3) 0.0234(2) 0.82472(9) 0.0712(11) Uani d G 1 C
C31 -0.3498(3) -0.0224(2) 0.81881(12) 0.093(2) Uani d G 1 C
C32 -0.3859(3) -0.0959(2) 0.84808(14) 0.104(2) Uani d G 1 C
C33 -0.2771(4) -0.1238(2) 0.88326(12) 0.096(2) Uani d G 1 C
C34 -0.1322(4) -0.0780(2) 0.88918(9) 0.0778(12) Uani d G 1 C
C35 0.2755(4) 0.6237(2) 0.84236(14) 0.0575(9) Uani d . 1 C
C36 0.2811(5) 0.7252(2) 0.8346(2) 0.0715(11) Uani d . 1 C
H6 0.4167 0.1486 0.7532 0.079(2) Uiso calc R 1 H
H1 0.8215 0.4490 0.8342 0.079(2) Uiso calc R 1 H
H2A 0.8958 0.5908 0.8323 0.079(2) Uiso calc R 1 H
H2B 0.7218 0.6259 0.8315 0.079(2) Uiso calc R 1 H
H3A 0.8280 0.6593 0.9051 0.079(2) Uiso calc R 1 H
H3B 0.8797 0.5608 0.9128 0.079(2) Uiso calc R 1 H
H5 0.6859 0.4432 0.9363 0.079(2) Uiso calc R 1 H
H6A 0.4443 0.3888 0.9538 0.079(2) Uiso calc R 1 H
H7 0.2286 0.4683 0.8981 0.079(2) Uiso calc R 1 H
H9 0.4915 0.2770 0.9164 0.079(2) Uiso calc R 1 H
H10 0.6992 0.3247 0.8738 0.079(2) Uiso calc R 1 H
H12A 0.5836 0.3551 0.7845 0.079(2) Uiso calc R 1 H
H12B 0.7034 0.2807 0.7997 0.079(2) Uiso calc R 1 H
H14 0.5597 0.1685 0.8610 0.079(2) Uiso calc R 1 H
H15A 0.1248 0.2834 0.8389 0.079(2) Uiso calc R 1 H
H15B 0.1690 0.3788 0.8226 0.079(2) Uiso calc R 1 H
H16 0.3302 0.3308 0.7679 0.079(2) Uiso calc R 1 H
H17 0.3957 0.4654 0.8236 0.079(2) Uiso calc R 1 H
H18A 0.5605 0.5975 0.9940 0.079(2) Uiso calc R 1 H
H18B 0.7438 0.5817 0.9911 0.079(2) Uiso calc R 1 H
H19A 0.4091 0.6324 0.9228 0.079(2) Uiso calc R 1 H
H19B 0.5273 0.6876 0.8922 0.079(2) Uiso calc R 1 H
H20A 0.7527 0.4862 0.7175 0.079(2) Uiso calc R 1 H
H20B 0.8553 0.4295 0.7532 0.079(2) Uiso calc R 1 H
H20C 0.8706 0.5339 0.7528 0.079(2) Uiso calc R 1 H
H21A 0.6681 0.8124 1.0172 0.079(2) Uiso d PD 0.50 H
H21B 0.7186 0.7255 1.0444 0.079(2) Uiso d PD 0.50 H
H21C 0.5405 0.7394 1.0293 0.079(2) Uiso d PD 0.50 H
H21D 0.7484 0.8017 1.0197 0.079(2) Uiso d PD 0.50 H
H21E 0.8160 0.7076 1.0333 0.079(2) Uiso d PD 0.50 H
H21F 0.6370 0.7305 1.0436 0.079(2) Uiso d PD 0.50 H
H22A 0.1988 0.5166 1.0226 0.079(2) Uiso calc R 1 H
H22B 0.2647 0.4193 1.0165 0.079(2) Uiso calc R 1 H
H22C 0.1510 0.4600 0.9776 0.079(2) Uiso calc R 1 H
H24A 0.0700 0.2212 0.9811 0.079(2) Uiso calc R 1 H
H24B -0.0985 0.2239 0.9569 0.079(2) Uiso calc R 1 H
H24C -0.0493 0.2985 0.9934 0.079(2) Uiso calc R 1 H
H25A 0.0038 0.1929 0.7349 0.079(2) Uiso d PD 0.50 H
H25B 0.0839 0.2813 0.7169 0.079(2) Uiso d PD 0.50 H
H25C 0.0012 0.2785 0.7671 0.079(2) Uiso d PD 0.50 H
H25D 0.0554 0.2220 0.7128 0.079(2) Uiso d PD 0.50 H
H25E 0.1596 0.3086 0.7168 0.079(2) Uiso d PD 0.50 H
H25F 0.0204 0.2921 0.7531 0.079(2) Uiso d PD 0.50 H
H27 0.1483 -0.0018 0.9244 0.079(2) Uiso calc R 1 H
H28 0.0740 0.0914 0.8411 0.079(2) Uiso calc R 1 H
H30 -0.1802 0.0736 0.8047 0.079(2) Uiso calc R 1 H
H31 -0.4241 -0.0034 0.7948 0.079(2) Uiso calc R 1 H
H32 -0.4849 -0.1272 0.8440 0.079(2) Uiso calc R 1 H
H33 -0.3018 -0.1740 0.9033 0.079(2) Uiso calc R 1 H
H34 -0.0578 -0.0970 0.9132 0.079(2) Uiso calc R 1 H
H35A 0.1996 0.6107 0.8671 0.079(2) Uiso calc R 1 H
H35B 0.2389 0.5956 0.8135 0.079(2) Uiso calc R 1 H
H36A 0.1769 0.7463 0.8260 0.079(2) Uiso calc R 1 H
H36B 0.3549 0.7387 0.8093 0.079(2) Uiso calc R 1 H
H36C 0.3151 0.7539 0.8635 0.079(2) Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 '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 .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 '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_publ_flag
C20 O1 C1 114.1(3) n
C18 O2 C21 113.8(6) n
C18 O2 C21A 111.3(6) n
C22 O3 C6 114.0(2) n
C23 O4 C8 121.0(2) n
C16 O7 C25 119.6(5) n
C16 O7 C25A 108.4(5) n
C26 O8 C14 118.9(3) n
C19 N1 C17 116.6(2) n
C35 N1 C17 112.4(2) n
C35 N1 C19 111.1(3) n
O1 C1 C2 108.1(3) n
O1 C1 C11 108.7(2) n
C2 C1 C11 116.4(3) n
C3 C2 C1 112.9(3) n
C2 C3 C4 111.9(3) n
C18 C4 C3 105.8(3) n
C18 C4 C5 113.0(3) n
C3 C4 C5 108.4(3) n
C18 C4 C19 109.4(3) n
C3 C4 C19 112.8(3) n
C5 C4 C19 107.5(2) n
C4 C5 C6 114.3(3) n
C4 C5 C11 108.7(2) n
C6 C5 C11 102.9(2) n
O3 C6 C7 113.4(2) n
O3 C6 C5 113.1(2) n
C7 C6 C5 104.7(2) n
C17 C7 C8 111.0(2) n
C17 C7 C6 103.4(2) n
C8 C7 C6 110.3(2) n
O4 C8 C7 109.4(2) n
O4 C8 C9 101.9(2) n
C7 C8 C9 108.6(2) n
O4 C8 C15 109.0(2) n
C7 C8 C15 114.4(2) n
C9 C8 C15 112.8(2) n
C14 C9 C8 112.2(2) n
C14 C9 C10 102.6(2) n
C8 C9 C10 112.0(2) n
C9 C10 C12 102.8(2) n
C9 C10 C11 117.2(2) n
C12 C10 C11 116.8(3) n
C17 C11 C10 110.9(2) n
C17 C11 C1 114.2(2) n
C10 C11 C1 107.1(2) n
C17 C11 C5 97.7(2) n
C10 C11 C5 110.9(2) n
C1 C11 C5 115.9(2) n
C13 C12 C10 107.5(3) n
O6 C13 C14 113.9(3) n
O6 C13 C12 109.6(3) n
C14 C13 C12 101.1(3) n
O6 C13 C16 110.9(3) n
C14 C13 C16 110.7(3) n
C12 C13 C16 110.2(3) n
O8 C14 C13 109.2(2) n
O8 C14 C9 116.1(2) n
C13 C14 C9 101.6(2) n
C16 C15 C8 118.4(3) n
O7 C16 C15 108.9(3) n
O7 C16 C13 107.5(2) n
C15 C16 C13 115.6(3) n
N1 C17 C11 110.2(2) n
N1 C17 C7 116.4(2) n
C11 C17 C7 101.3(2) n
O2 C18 C4 108.2(3) n
N1 C19 C4 115.4(3) n
C21A C21 O2 77.0(4) n
C21 C21A O2 77.1(4) n
O5 C23 O4 124.4(3) n
O5 C23 C24 124.5(3) n
O4 C23 C24 111.2(3) n
C25A C25 O7 79.7(5) n
C25 C25A O7 79.5(5) n
O9 C26 O8 124.0(3) n
O9 C26 C27 125.3(3) n
O8 C26 C27 110.8(3) n
C28 C27 C26 123.9(3) n
C27 C28 C29 128.7(3) n
C30 C29 C34 120.0 n
C30 C29 C28 117.9(2) n
C34 C29 C28 122.1(2) n
C31 C30 C29 120.0 n
C30 C31 C32 120.0 n
C33 C32 C31 120.0 n
C32 C33 C34 120.0 n
C33 C34 C29 120.0 n
N1 C35 C36 113.3(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.438(4) n
O1 C20 1.401(4) n
O2 C18 1.423(4) n
O2 C21 1.424(2) n
O2 C21A 1.423(2) n
O3 C6 1.425(4) n
O3 C22 1.419(4) n
O4 C8 1.483(3) n
O4 C23 1.340(4) n
O5 C23 1.201(4) n
O6 C13 1.423(4) n
O7 C16 1.424(4) n
O7 C25 1.425(2) n
O7 C25A 1.426(2) n
O8 C14 1.434(4) n
O8 C26 1.336(4) n
O9 C26 1.208(4) n
N1 C17 1.477(4) n
N1 C19 1.475(4) n
N1 C35 1.453(4) n
C1 C2 1.513(5) n
C1 C11 1.559(4) n
C2 C3 1.499(5) n
C3 C4 1.538(5) n
C4 C18 1.529(4) n
C4 C5 1.542(4) n
C4 C19 1.543(4) n
C5 C6 1.561(4) n
C5 C11 1.569(4) n
C6 C7 1.546(4) n
C7 C17 1.534(4) n
C7 C8 1.535(4) n
C8 C9 1.536(4) n
C8 C15 1.546(4) n
C9 C14 1.527(4) n
C9 C10 1.550(4) n
C10 C12 1.553(5) n
C10 C11 1.560(4) n
C11 C17 1.519(4) n
C12 C13 1.517(5) n
C13 C14 1.514(5) n
C13 C16 1.540(5) n
C15 C16 1.536(4) n
C21 C21A 0.64(2) n
C23 C24 1.482(5) n
C25 C25A 0.51(2) n
C26 C27 1.469(5) n
C27 C28 1.318(5) n
C28 C29 1.472(4) n
C29 C30 1.39 n
C29 C34 1.39 n
C30 C31 1.39 n
C31 C32 1.39 n
C32 C33 1.39 n
C33 C34 1.39 n
C35 C36 1.519(5) n
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_publ_flag
C20 O1 C1 C2 80.5(3) n
C20 O1 C1 C11 -152.3(3) n
O1 C1 C2 C3 159.9(3) n
C11 C1 C2 C3 37.3(4) n
C1 C2 C3 C4 -54.1(4) n
C2 C3 C4 C18 -171.5(3) n
C2 C3 C4 C5 67.0(4) n
C2 C3 C4 C19 -52.0(4) n
C18 C4 C5 C6 68.8(3) n
C3 C4 C5 C6 -174.3(2) n
C19 C4 C5 C6 -52.0(3) n
C18 C4 C5 C11 -176.9(3) n
C3 C4 C5 C11 -60.0(3) n
C19 C4 C5 C11 62.3(3) n
C22 O3 C6 C7 73.7(3) n
C22 O3 C6 C5 -167.3(3) n
C4 C5 C6 O3 -25.4(3) n
C11 C5 C6 O3 -143.2(2) n
C4 C5 C6 C7 98.5(3) n
C11 C5 C6 C7 -19.2(3) n
O3 C6 C7 C17 109.9(3) n
C5 C6 C7 C17 -13.8(3) n
O3 C6 C7 C8 -131.4(3) n
C5 C6 C7 C8 104.9(3) n
C23 O4 C8 C7 69.7(3) n
C23 O4 C8 C9 -175.4(2) n
C23 O4 C8 C15 -55.9(3) n
C17 C7 C8 O4 177.7(2) n
C6 C7 C8 O4 63.7(3) n
C17 C7 C8 C9 67.2(3) n
C6 C7 C8 C9 -46.7(3) n
C17 C7 C8 C15 -59.8(3) n
C6 C7 C8 C15 -173.7(2) n
O4 C8 C9 C14 86.0(3) n
C7 C8 C9 C14 -158.6(2) n
C15 C8 C9 C14 -30.7(3) n
O4 C8 C9 C10 -159.3(2) n
C7 C8 C9 C10 -43.9(3) n
C15 C8 C9 C10 84.0(3) n
C14 C9 C10 C12 27.7(3) n
C8 C9 C10 C12 -92.8(3) n
C14 C9 C10 C11 157.2(3) n
C8 C9 C10 C11 36.8(4) n
C9 C10 C11 C17 -47.7(3) n
C12 C10 C11 C17 74.9(3) n
C9 C10 C11 C1 -173.0(2) n
C12 C10 C11 C1 -50.3(3) n
C9 C10 C11 C5 59.7(3) n
C12 C10 C11 C5 -177.7(2) n
O1 C1 C11 C17 -44.0(3) n
C2 C1 C11 C17 78.4(3) n
O1 C1 C11 C10 79.3(3) n
C2 C1 C11 C10 -158.4(3) n
O1 C1 C11 C5 -156.4(2) n
C2 C1 C11 C5 -34.0(4) n
C4 C5 C11 C17 -76.7(3) n
C6 C5 C11 C17 44.9(3) n
C4 C5 C11 C10 167.4(2) n
C6 C5 C11 C10 -71.0(3) n
C4 C5 C11 C1 45.0(3) n
C6 C5 C11 C1 166.6(3) n
C9 C10 C12 C13 1.2(4) n
C11 C10 C12 C13 -128.5(3) n
C10 C12 C13 O6 -150.4(3) n
C10 C12 C13 C14 -29.8(3) n
C10 C12 C13 C16 87.3(3) n
C26 O8 C14 C13 167.8(3) n
C26 O8 C14 C9 -78.2(3) n
O6 C13 C14 O8 -72.3(3) n
C12 C13 C14 O8 170.3(3) n
C16 C13 C14 O8 53.5(3) n
O6 C13 C14 C9 164.6(2) n
C12 C13 C14 C9 47.1(3) n
C16 C13 C14 C9 -69.7(3) n
C8 C9 C14 O8 -45.1(3) n
C10 C9 C14 O8 -165.5(2) n
C8 C9 C14 C13 73.2(3) n
C10 C9 C14 C13 -47.1(3) n
O4 C8 C15 C16 -127.7(3) n
C7 C8 C15 C16 109.6(3) n
C9 C8 C15 C16 -15.2(4) n
C25 O7 C16 C15 61.7(7) n
C25A O7 C16 C15 81.0(7) n
C25 O7 C16 C13 -172.3(7) n
C25A O7 C16 C13 -153.1(6) n
C8 C15 C16 O7 138.5(3) n
C8 C15 C16 C13 17.4(4) n
O6 C13 C16 O7 32.4(4) n
C14 C13 C16 O7 -95.1(3) n
C12 C13 C16 O7 153.9(3) n
O6 C13 C16 C15 154.2(3) n
C14 C13 C16 C15 26.8(4) n
C12 C13 C16 C15 -84.2(3) n
C35 N1 C17 C11 176.2(3) n
C19 N1 C17 C11 -54.0(3) n
C35 N1 C17 C7 -69.3(3) n
C19 N1 C17 C7 60.6(3) n
C10 C11 C17 N1 -174.3(2) n
C1 C11 C17 N1 -53.2(3) n
C5 C11 C17 N1 69.8(3) n
C10 C11 C17 C7 61.8(3) n
C1 C11 C17 C7 -177.0(2) n
C5 C11 C17 C7 -54.1(2) n
C8 C7 C17 N1 165.4(2) n
C6 C7 C17 N1 -76.4(3) n
C8 C7 C17 C11 -75.1(3) n
C6 C7 C17 C11 43.1(3) n
C21A O2 C18 C4 -170.9(6) n
C21 O2 C18 C4 161.1(6) n
C3 C4 C18 O2 63.0(4) n
C5 C4 C18 O2 -178.5(3) n
C19 C4 C18 O2 -58.8(4) n
C35 N1 C19 C4 166.5(3) n
C17 N1 C19 C4 36.0(4) n
C18 C4 C19 N1 -162.2(3) n
C3 C4 C19 N1 80.3(3) n
C5 C4 C19 N1 -39.1(4) n
C18 O2 C21 C21A 90.(2) n
C21A O2 C21 C21A 0.00(2) n
O2 C21 C21A O2 0.000(9) n
C18 O2 C21A C21 -101.(2) n
C21 O2 C21A C21 0.00(2) n
C8 O4 C23 O5 -1.4(5) n
C8 O4 C23 C24 178.0(3) n
C16 O7 C25 C25A 62.(3) n
C25A O7 C25 C25A 0.000(8) n
O7 C25 C25A O7 0.000(3) n
C16 O7 C25A C25 -126.(3) n
C25 O7 C25A C25 0.000(8) n
C14 O8 C26 O9 1.0(5) n
C14 O8 C26 C27 -179.7(3) n
O9 C26 C27 C28 175.3(4) n
O8 C26 C27 C28 -4.0(5) n
C26 C27 C28 C29 177.8(3) n
C27 C28 C29 C30 171.6(3) n
C27 C28 C29 C34 -7.4(5) n
C34 C29 C30 C31 0.0 n
C28 C29 C30 C31 -179.0(3) n
C29 C30 C31 C32 0.0 n
C30 C31 C32 C33 0.0 n
C31 C32 C33 C34 0.0 n
C32 C33 C34 C29 0.0 n
C30 C29 C34 C33 0.0 n
C28 C29 C34 C33 179.0(3) n
C19 N1 C35 C36 57.5(4) n
C17 N1 C35 C36 -169.8(3) n