#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/21/2222168.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_2222168
loop_
_publ_author_name
'Tjokronegero, Roekmi-ati'
'Mayanti, Tri'
'Supratman, Unang'
'Mukhtar, Mat Ropi'
'Ng, Seik Weng'
_publ_section_title
;8,14-Secogammacera-7,14(27)-diene-3,21-dione--8,14-secogammacera-7,14-diene-3,21-dione
 (1.5/0.5) from the bark of Lansium domesticum Corr.
;
_journal_coeditor_code           TK2453
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1448
_journal_paper_doi               10.1107/S1600536809019710
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '1.5C30 H46 O4, 0.5C30 H46 O4'
_chemical_formula_moiety         '1.5(C30 H46 O4), 0.5(C30 H46 O4)'
_chemical_formula_sum            'C60 H92 O4'
_chemical_formula_weight         877.34
_chemical_name_systematic
;
8,14-Secogammacera-7,14(27)-diene-3,21-dione--8,14-secogammacera-7,14-diene-\
3,21-dione (1.5/0.5)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.4840(10)
_cell_angle_beta                 90.2490(10)
_cell_angle_gamma                104.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4522(2)
_cell_length_b                   11.7144(2)
_cell_length_c                   14.1292(3)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     1284.60(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9450
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'Friedel pairs were merged'
_refine_ls_extinction_coef       0.034(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+1.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.242
_refine_ls_wR_factor_ref         0.249
_reflns_number_gt                3954
_reflns_number_total             4459
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2453.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222168
_cod_database_fobs_code          2222168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_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
O O1 0.4978(7) 0.4989(6) 0.5001(4) 0.0358(14) Uani d . 1 . .
O O2 0.8406(8) 0.2884(7) -0.2153(5) 0.0456(16) Uani d . 1 . .
O O3 0.6627(8) -0.0020(6) 0.8831(4) 0.0416(15) Uani d . 1 . .
O O4 0.2865(10) 0.1987(9) 0.2699(6) 0.065(2) Uani d . 1 . .
C C1 0.4206(10) 0.5309(7) 0.4436(5) 0.0263(16) Uani d . 1 . .
C C2 0.2372(10) 0.5138(7) 0.4471(5) 0.0270(16) Uani d . 1 . .
C C3 0.1500(9) 0.4964(7) 0.3425(5) 0.0252(16) Uani d . 1 . .
H H3 0.1275 0.4055 0.3065 0.030 Uiso calc R 1 . .
C C4 0.2476(10) 0.5601(7) 0.2708(5) 0.0247(16) Uani d . 1 . .
C C5 0.4184(9) 0.5382(7) 0.2690(5) 0.0269(16) Uani d . 1 . .
H H5A 0.4077 0.4479 0.2432 0.032 Uiso calc R 1 . .
H H5B 0.4826 0.5780 0.2234 0.032 Uiso calc R 1 . .
C C6 0.5098(9) 0.5913(8) 0.3728(6) 0.0292(17) Uani d . 1 . .
H H6A 0.6211 0.5785 0.3687 0.035 Uiso calc R 1 . .
H H6B 0.5219 0.6819 0.3981 0.035 Uiso calc R 1 . .
C C7 0.2225(11) 0.6324(8) 0.5296(6) 0.0343(19) Uani d . 1 . .
H H7A 0.2799 0.6389 0.5922 0.051 Uiso calc R 1 . .
H H7B 0.1063 0.6270 0.5390 0.051 Uiso calc R 1 . .
H H7C 0.2720 0.7060 0.5097 0.051 Uiso calc R 1 . .
C C8 0.1579(11) 0.4018(8) 0.4801(6) 0.0360(19) Uani d . 1 . .
H H8A 0.1922 0.4196 0.5506 0.054 Uiso calc R 1 . .
H H8B 0.1924 0.3296 0.4401 0.054 Uiso calc R 1 . .
H H8C 0.0380 0.3839 0.4710 0.054 Uiso calc R 1 . .
C C9 0.2587(11) 0.6997(7) 0.3003(6) 0.0306(17) Uani d . 1 . .
H H9A 0.2903 0.7380 0.3719 0.046 Uiso calc R 1 . .
H H9B 0.1516 0.7106 0.2845 0.046 Uiso calc R 1 . .
H H9C 0.3413 0.7395 0.2633 0.046 Uiso calc R 1 . .
C C10 -0.0194(10) 0.5195(8) 0.3499(5) 0.0312(18) Uani d . 1 . .
H H10A -0.0876 0.4650 0.3846 0.037 Uiso calc R 1 . .
H H10B -0.0082 0.6068 0.3903 0.037 Uiso calc R 1 . .
C C11 -0.1049(10) 0.4950(9) 0.2495(6) 0.036(2) Uani d . 1 . .
H H11 -0.2187 0.4902 0.2452 0.044 Uiso calc R 1 . .
C C12 -0.0271(10) 0.4793(8) 0.1648(6) 0.0304(18) Uani d . 1 . .
C C13 0.1536(9) 0.4923(7) 0.1643(5) 0.0223(15) Uani d . 1 . .
H H13 0.1665 0.4059 0.1437 0.027 Uiso calc R 1 . .
C C14 -0.1296(11) 0.4461(11) 0.0675(7) 0.048(2) Uani d . 1 . .
H H14A -0.2463 0.4287 0.0791 0.072 Uiso calc R 1 . .
H H14B -0.1086 0.3723 0.0200 0.072 Uiso calc R 1 . .
H H14C -0.1002 0.5157 0.0403 0.072 Uiso calc R 1 . .
C C15 0.2347(10) 0.5529(7) 0.0862(5) 0.0256(16) Uani d . 1 . .
H H15A 0.1747 0.6122 0.0780 0.031 Uiso calc R 1 . .
H H15B 0.3492 0.6008 0.1121 0.031 Uiso calc R 1 . .
C C16 0.2363(9) 0.4589(7) -0.0161(5) 0.0252(16) Uani d . 1 . .
H H16A 0.2553 0.3830 -0.0065 0.030 Uiso calc R 1 . .
H H16B 0.1272 0.4351 -0.0533 0.030 Uiso calc R 1 . .
C C17 0.3681(8) 0.5090(6) -0.0784(5) 0.0199(14) Uani d . 1 . .
H H17 0.4691 0.5536 -0.0315 0.024 Uiso calc R 1 . .
C C18 0.3311(10) 0.6044(7) -0.1215(5) 0.0263(16) Uani d . 1 . .
C C19 0.4661(11) 0.6623(8) -0.1720(7) 0.0348(18) Uani d . 1 . .
H H19A 0.5598 0.7138 -0.1222 0.042 Uiso calc R 1 . .
H H19B 0.4287 0.7176 -0.2026 0.042 Uiso calc R 1 . .
C C20 0.5233(11) 0.5650(7) -0.2525(6) 0.0313(18) Uani d . 1 . .
H H20A 0.6198 0.6065 -0.2810 0.038 Uiso calc R 1 . .
H H20B 0.4344 0.5202 -0.3068 0.038 Uiso calc R 1 . .
C C21 0.5690(9) 0.4728(6) -0.2079(5) 0.0206(14) Uani d . 1 . .
H H21 0.6485 0.5257 -0.1490 0.025 Uiso calc R 1 . .
C C22 0.6670(9) 0.3905(7) -0.2771(5) 0.0243(16) Uani d . 1 . .
C C23 0.7036(10) 0.3031(7) -0.2234(6) 0.0290(17) Uani d . 1 . .
C C24 0.5618(10) 0.2319(7) -0.1828(6) 0.0296(17) Uani d . 1 . .
H H24A 0.6020 0.1844 -0.1453 0.035 Uiso calc R 1 . .
H H24B 0.4833 0.1719 -0.2387 0.035 Uiso calc R 1 . .
C C25 0.4741(9) 0.3192(7) -0.1143(5) 0.0231(15) Uani d . 1 . .
H H25A 0.5491 0.3712 -0.0542 0.028 Uiso calc R 1 . .
H H25B 0.3771 0.2687 -0.0925 0.028 Uiso calc R 1 . .
C C26 0.4176(9) 0.4046(6) -0.1630(5) 0.0209(15) Uani d . 1 . .
C C27 0.1888(11) 0.6331(9) -0.1156(7) 0.040(2) Uani d . 1 . .
H H27A 0.1713 0.6928 -0.1446 0.048 Uiso calc R 1 . .
H H27B 0.1044 0.5940 -0.0825 0.048 Uiso calc R 1 . .
C C28 0.5751(10) 0.3063(7) -0.3786(5) 0.0282(17) Uani d . 1 . .
H H28A 0.6497 0.2649 -0.4196 0.042 Uiso calc R 1 . .
H H28B 0.5362 0.3569 -0.4126 0.042 Uiso calc R 1 . .
H H28C 0.4810 0.2437 -0.3680 0.042 Uiso calc R 1 . .
C C29 0.8282(10) 0.4723(8) -0.2964(7) 0.038(2) Uani d . 1 . .
H H29A 0.8987 0.4200 -0.3285 0.056 Uiso calc R 1 . .
H H29B 0.8843 0.5312 -0.2330 0.056 Uiso calc R 1 . .
H H29C 0.8048 0.5182 -0.3400 0.056 Uiso calc R 1 . .
C C30 0.2681(9) 0.3305(6) -0.2379(5) 0.0207(14) Uani d . 1 . .
H H30A 0.2929 0.2578 -0.2848 0.031 Uiso calc R 1 . .
H H30B 0.2418 0.3832 -0.2746 0.031 Uiso calc R 1 . .
H H30C 0.1739 0.3029 -0.2023 0.031 Uiso calc R 1 . .
C C31 0.7311(10) -0.0360(7) 0.8087(6) 0.0261(16) Uani d . 1 . .
C C32 0.9146(9) -0.0262(7) 0.8147(6) 0.0229(15) Uani d . 1 . .
C C33 0.9937(8) -0.0113(6) 0.7161(5) 0.0186(14) Uani d . 1 . .
H H33 1.0210 0.0799 0.7256 0.022 Uiso calc R 1 . .
C C34 0.8886(9) -0.0729(6) 0.6156(5) 0.0193(14) Uani d . 1 . .
C C35 0.7205(9) -0.0454(7) 0.6294(5) 0.0246(16) Uani d . 1 . .
H H35A 0.7357 0.0456 0.6495 0.030 Uiso calc R 1 . .
H H35B 0.6513 -0.0834 0.5653 0.030 Uiso calc R 1 . .
C C36 0.6330(9) -0.0967(8) 0.7086(6) 0.0289(17) Uani d . 1 . .
H H36A 0.5230 -0.0813 0.7136 0.035 Uiso calc R 1 . .
H H36B 0.6177 -0.1877 0.6887 0.035 Uiso calc R 1 . .
C C37 1.0002(12) 0.0875(8) 0.9011(6) 0.037(2) Uani d . 1 . .
H H37A 0.9618 0.0760 0.9638 0.055 Uiso calc R 1 . .
H H37B 0.9749 0.1612 0.8928 0.055 Uiso calc R 1 . .
H H37C 1.1193 0.0987 0.9024 0.055 Uiso calc R 1 . .
C C38 0.9304(11) -0.1429(7) 0.8389(6) 0.0303(17) Uani d . 1 . .
H H38A 0.8772 -0.1471 0.8997 0.045 Uiso calc R 1 . .
H H38B 1.0469 -0.1385 0.8489 0.045 Uiso calc R 1 . .
H H38C 0.8771 -0.2172 0.7835 0.045 Uiso calc R 1 . .
C C39 0.8652(9) -0.2147(6) 0.5766(5) 0.0226(15) Uani d . 1 . .
H H39A 0.8354 -0.2502 0.6307 0.034 Uiso calc R 1 . .
H H39B 0.9678 -0.2316 0.5522 0.034 Uiso calc R 1 . .
H H39C 0.7775 -0.2523 0.5221 0.034 Uiso calc R 1 . .
C C40 1.1577(8) -0.0420(7) 0.7075(5) 0.0225(15) Uani d . 1 . .
H H40A 1.2322 0.0106 0.7676 0.027 Uiso calc R 1 . .
H H40B 1.1412 -0.1300 0.7042 0.027 Uiso calc R 1 . .
C C41 1.2368(8) -0.0216(7) 0.6165(5) 0.0229(15) Uani d . 1 . .
H H41 1.3492 -0.0207 0.6119 0.027 Uiso calc R 1 . .
C C42 1.1577(8) -0.0047(6) 0.5418(5) 0.0203(14) Uani d . 1 . .
C C43 0.9770(8) -0.0119(6) 0.5391(5) 0.0175(14) Uani d . 1 . .
H H43 0.9690 0.0758 0.5603 0.021 Uiso calc R 1 . .
C C44 1.2528(10) 0.0256(8) 0.4583(6) 0.0319(17) Uani d . 1 . .
H H44A 1.3693 0.0333 0.4726 0.048 Uiso calc R 1 . .
H H44B 1.2404 0.1042 0.4526 0.048 Uiso calc R 1 . .
H H44C 1.2104 -0.0410 0.3956 0.048 Uiso calc R 1 . .
C C45 0.8865(8) -0.0753(6) 0.4324(5) 0.0203(14) Uani d . 1 . .
H H45A 0.9389 -0.1400 0.3953 0.024 Uiso calc R 1 . .
H H45B 0.7712 -0.1176 0.4384 0.024 Uiso calc R 1 . .
C C46 0.8863(10) 0.0133(8) 0.3714(6) 0.0316(18) Uani d . 1 B .
H H46A 0.8766 0.0937 0.4167 0.038 Uiso calc R 1 . .
H H46B 0.9928 0.0293 0.3421 0.038 Uiso calc RD 1 . .
C C47 0.7467(9) -0.0368(7) 0.2873(5) 0.0215(15) Uani d . 1 . .
H H47 0.6471 -0.0779 0.3149 0.026 Uiso calc PR 0.50 A 1
H H47' 0.6473 -0.0766 0.3158 0.026 Uiso calc PR 0.50 A 2
C C48 0.786(4) -0.142(2) 0.198(3) 0.032(3) Uani d PDU 0.50 B 1
C C49 0.677(4) -0.165(2) 0.1035(18) 0.032(4) Uani d PDU 0.50 B 1
H H49A 0.7501 -0.1718 0.0489 0.038 Uiso calc PR 0.50 B 1
H H49B 0.6007 -0.2487 0.0908 0.038 Uiso calc PR 0.50 B 1
C C48' 0.763(3) -0.129(3) 0.198(3) 0.032(3) Uani d PD 0.50 B 2
C C49' 0.646(3) -0.189(2) 0.1219(18) 0.032(4) Uani d PD 0.50 B 2
H H49' 0.6088 -0.2772 0.0933 0.038 Uiso calc PR 0.50 B 2
C C50 0.5790(12) -0.0908(9) 0.0873(6) 0.042(2) Uani d . 1 . .
H H50A 0.4733 -0.1467 0.0514 0.050 Uiso calc PR 0.50 B 1
H H50B 0.6343 -0.0454 0.0425 0.050 Uiso calc PR 0.50 B 1
H H50C 0.6627 -0.0479 0.0516 0.050 Uiso calc PR 0.50 B 2
H H50D 0.4783 -0.1342 0.0413 0.050 Uiso calc PR 0.50 B 2
C C51 0.5411(9) 0.0035(6) 0.1783(5) 0.0297(17) Uani d DU 1 B .
H H51 0.4662 -0.0489 0.2128 0.036 Uiso calc R 1 . .
C C52 0.4376(9) 0.0838(7) 0.1550(5) 0.040(2) Uani d DU 1 . .
C C53 0.4158(10) 0.1782(7) 0.2527(5) 0.0352(19) Uani d DU 1 B .
C C54 0.5677(11) 0.2462(9) 0.3207(6) 0.0370(19) Uani d . 1 . .
H H54A 0.5393 0.3011 0.3826 0.044 Uiso calc R 1 B .
H H54B 0.6443 0.2994 0.2885 0.044 Uiso calc R 1 . .
C C55 0.6537(9) 0.1592(7) 0.3472(5) 0.0258(16) Uani d . 1 B .
H H55A 0.5802 0.1103 0.3838 0.031 Uiso calc R 1 . .
H H55B 0.7541 0.2092 0.3919 0.031 Uiso calc R 1 . .
C C56 0.7009(9) 0.0698(6) 0.2548(5) 0.0212(15) Uani d . 1 B .
C C57 0.844(2) -0.2388(15) 0.1999(12) 0.035(3) Uani d PDU 0.50 B 1
H H57A 0.8162 -0.3136 0.1454 0.042 Uiso calc PR 0.50 B 1
H H57B 0.9128 -0.2319 0.2558 0.042 Uiso calc PR 0.50 B 1
C C57' 0.935(2) -0.1516(16) 0.1936(12) 0.035(3) Uani d PD 0.50 B 2
H H57C 0.9524 -0.1877 0.2456 0.053 Uiso calc PR 0.50 B 2
H H57D 1.0186 -0.0726 0.2044 0.053 Uiso calc PRD 0.50 B 2
H H57E 0.9425 -0.2091 0.1282 0.053 Uiso calc PR 0.50 B 2
C C58 0.5217(12) 0.1574(8) 0.0869(6) 0.053(3) Uani d DU 1 B .
H H58A 0.6261 0.2150 0.1208 0.080 Uiso calc R 1 . .
H H58B 0.4500 0.2045 0.0715 0.080 Uiso calc R 1 . .
H H58C 0.5424 0.0997 0.0249 0.080 Uiso calc R 1 . .
C C59 0.2678(11) 0.0000(10) 0.1045(8) 0.081(4) Uani d D 1 B .
H H59A 0.2021 0.0513 0.0896 0.121 Uiso calc R 1 . .
H H59B 0.2115 -0.0435 0.1494 0.121 Uiso calc R 1 . .
H H59C 0.2820 -0.0609 0.0425 0.121 Uiso calc R 1 . .
C C60 0.8467(11) 0.1366(8) 0.2113(7) 0.0333(18) Uani d . 1 . .
H H60A 0.8204 0.2054 0.1947 0.050 Uiso calc R 1 B .
H H60B 0.8709 0.0782 0.1509 0.050 Uiso calc R 1 . .
H H60C 0.9427 0.1692 0.2603 0.050 Uiso calc R 1 . .
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 0.0000 '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 0.0000 '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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C6 . . 119.5(7) ?
O1 C1 C2 . . 120.9(7) ?
C6 C1 C2 . . 119.6(6) ?
C1 C2 C8 . . 110.8(7) ?
C1 C2 C7 . . 104.1(6) ?
C8 C2 C7 . . 108.0(7) ?
C1 C2 C3 . . 112.0(6) ?
C8 C2 C3 . . 108.7(6) ?
C7 C2 C3 . . 113.1(6) ?
C10 C3 C4 . . 110.2(6) ?
C10 C3 C2 . . 113.0(6) ?
C4 C3 C2 . . 119.1(6) ?
C10 C3 H3 . . 104.3 ?
C4 C3 H3 . . 104.3 ?
C2 C3 H3 . . 104.3 ?
C5 C4 C9 . . 111.2(6) ?
C5 C4 C3 . . 108.1(6) ?
C9 C4 C3 . . 112.5(6) ?
C5 C4 C13 . . 108.8(6) ?
C9 C4 C13 . . 109.5(6) ?
C3 C4 C13 . . 106.5(6) ?
C6 C5 C4 . . 111.3(6) ?
C6 C5 H5A . . 109.4 ?
C4 C5 H5A . . 109.4 ?
C6 C5 H5B . . 109.4 ?
C4 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
C1 C6 C5 . . 111.4(6) ?
C1 C6 H6A . . 109.3 ?
C5 C6 H6A . . 109.3 ?
C1 C6 H6B . . 109.3 ?
C5 C6 H6B . . 109.3 ?
H6A C6 H6B . . 108.0 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C2 C8 H8A . . 109.5 ?
C2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C3 . . 112.3(6) ?
C11 C10 H10A . . 109.1 ?
C3 C10 H10A . . 109.1 ?
C11 C10 H10B . . 109.1 ?
C3 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.9 ?
C12 C11 C10 . . 123.0(7) ?
C12 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
C11 C12 C13 . . 122.7(7) ?
C11 C12 C14 . . 117.8(7) ?
C13 C12 C14 . . 119.5(7) ?
C12 C13 C15 . . 113.2(6) ?
C12 C13 C4 . . 112.6(6) ?
C15 C13 C4 . . 111.5(6) ?
C12 C13 H13 . . 106.3 ?
C15 C13 H13 . . 106.3 ?
C4 C13 H13 . . 106.3 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C13 . . 113.7(6) ?
C16 C15 H15A . . 108.8 ?
C13 C15 H15A . . 108.8 ?
C16 C15 H15B . . 108.8 ?
C13 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C17 C16 C15 . . 113.2(6) ?
C17 C16 H16A . . 108.9 ?
C15 C16 H16A . . 108.9 ?
C17 C16 H16B . . 108.9 ?
C15 C16 H16B . . 108.9 ?
H16A C16 H16B . . 107.8 ?
C18 C17 C16 . . 114.8(6) ?
C18 C17 C26 . . 109.8(5) ?
C16 C17 C26 . . 114.0(6) ?
C18 C17 H17 . . 105.8 ?
C16 C17 H17 . . 105.8 ?
C26 C17 H17 . . 105.8 ?
C27 C18 C19 . . 122.2(7) ?
C27 C18 C17 . . 123.3(7) ?
C19 C18 C17 . . 114.5(7) ?
C18 C19 C20 . . 111.7(7) ?
C18 C19 H19A . . 109.3 ?
C20 C19 H19A . . 109.3 ?
C18 C19 H19B . . 109.3 ?
C20 C19 H19B . . 109.3 ?
H19A C19 H19B . . 107.9 ?
C19 C20 C21 . . 109.9(6) ?
C19 C20 H20A . . 109.7 ?
C21 C20 H20A . . 109.7 ?
C19 C20 H20B . . 109.7 ?
C21 C20 H20B . . 109.7 ?
H20A C20 H20B . . 108.2 ?
C20 C21 C22 . . 113.2(6) ?
C20 C21 C26 . . 110.8(6) ?
C22 C21 C26 . . 117.2(5) ?
C20 C21 H21 . . 104.8 ?
C22 C21 H21 . . 104.8 ?
C26 C21 H21 . . 104.8 ?
C29 C22 C23 . . 109.7(7) ?
C29 C22 C28 . . 108.2(6) ?
C23 C22 C28 . . 106.1(6) ?
C29 C22 C21 . . 110.0(6) ?
C23 C22 C21 . . 107.4(6) ?
C28 C22 C21 . . 115.2(6) ?
O2 C23 C24 . . 120.5(8) ?
O2 C23 C22 . . 122.6(7) ?
C24 C23 C22 . . 116.9(6) ?
C23 C24 C25 . . 111.0(6) ?
C23 C24 H24A . . 109.4 ?
C25 C24 H24A . . 109.4 ?
C23 C24 H24B . . 109.4 ?
C25 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108.0 ?
C24 C25 C26 . . 113.8(6) ?
C24 C25 H25A . . 108.8 ?
C26 C25 H25A . . 108.8 ?
C24 C25 H25B . . 108.8 ?
C26 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C30 C26 C25 . . 110.2(5) ?
C30 C26 C21 . . 114.7(5) ?
C25 C26 C21 . . 108.2(6) ?
C30 C26 C17 . . 109.1(6) ?
C25 C26 C17 . . 108.1(5) ?
C21 C26 C17 . . 106.3(5) ?
C18 C27 H27A . . 120.0 ?
C18 C27 H27B . . 120.0 ?
H27A C27 H27B . . 120.0 ?
C22 C28 H28A . . 109.5 ?
C22 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C22 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C22 C29 H29A . . 109.5 ?
C22 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C22 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C26 C30 H30A . . 109.5 ?
C26 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C26 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O3 C31 C36 . . 120.0(7) ?
O3 C31 C32 . . 121.2(7) ?
C36 C31 C32 . . 118.7(6) ?
C37 C32 C31 . . 108.7(7) ?
C37 C32 C38 . . 108.3(6) ?
C31 C32 C38 . . 105.8(6) ?
C37 C32 C33 . . 108.2(6) ?
C31 C32 C33 . . 111.9(6) ?
C38 C32 C33 . . 113.8(6) ?
C40 C33 C34 . . 109.9(5) ?
C40 C33 C32 . . 112.0(6) ?
C34 C33 C32 . . 119.3(6) ?
C40 C33 H33 . . 104.8 ?
C34 C33 H33 . . 104.8 ?
C32 C33 H33 . . 104.8 ?
C35 C34 C33 . . 108.1(6) ?
C35 C34 C39 . . 109.8(6) ?
C33 C34 C39 . . 112.5(5) ?
C35 C34 C43 . . 109.2(5) ?
C33 C34 C43 . . 107.7(6) ?
C39 C34 C43 . . 109.5(5) ?
C36 C35 C34 . . 111.2(6) ?
C36 C35 H35A . . 109.4 ?
C34 C35 H35A . . 109.4 ?
C36 C35 H35B . . 109.4 ?
C34 C35 H35B . . 109.4 ?
H35A C35 H35B . . 108.0 ?
C31 C36 C35 . . 110.8(6) ?
C31 C36 H36A . . 109.5 ?
C35 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 108.1 ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C32 C38 H38A . . 109.5 ?
C32 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C32 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C34 C39 H39A . . 109.5 ?
C34 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C34 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C33 . . 111.9(6) ?
C41 C40 H40A . . 109.2 ?
C33 C40 H40A . . 109.2 ?
C41 C40 H40B . . 109.2 ?
C33 C40 H40B . . 109.2 ?
H40A C40 H40B . . 107.9 ?
C42 C41 C40 . . 123.7(6) ?
C42 C41 H41 . . 118.2 ?
C40 C41 H41 . . 118.2 ?
C41 C42 C43 . . 122.3(6) ?
C41 C42 C44 . . 119.1(6) ?
C43 C42 C44 . . 118.6(6) ?
C42 C43 C45 . . 113.1(6) ?
C42 C43 C34 . . 112.2(6) ?
C45 C43 C34 . . 111.5(5) ?
C42 C43 H43 . . 106.5 ?
C45 C43 H43 . . 106.5 ?
C34 C43 H43 . . 106.5 ?
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 C43 . . 114.8(6) ?
C46 C45 H45A . . 108.6 ?
C43 C45 H45A . . 108.6 ?
C46 C45 H45B . . 108.6 ?
C43 C45 H45B . . 108.6 ?
H45A C45 H45B . . 107.5 ?
C47 C46 C45 . . 113.6(6) ?
C47 C46 H46A . . 108.8 ?
C45 C46 H46A . . 108.8 ?
C47 C46 H46B . . 108.8 ?
C45 C46 H46B . . 108.8 ?
H46A C46 H46B . . 107.7 ?
C48' C47 C46 . . 118.7(9) ?
C46 C47 C48 . . 110.2(10) ?
C48' C47 C56 . . 106.5(13) ?
C46 C47 C56 . . 112.9(6) ?
C48 C47 C56 . . 113.8(11) ?
C48' C47 H47 . . 105.0 ?
C46 C47 H47 . . 106.4 ?
C48 C47 H47 . . 106.4 ?
C56 C47 H47 . . 106.4 ?
C48' C47 H47' . . 105.9 ?
C46 C47 H47' . . 105.9 ?
C48 C47 H47' . . 107.4 ?
C56 C47 H47' . . 105.9 ?
C57 C48 C49 . . 115(2) ?
C57 C48 C47 . . 129(3) ?
C49 C48 C47 . . 110.1(15) ?
C50 C49 C48 . . 128(2) ?
C50 C49 H49A . . 105.4 ?
C48 C49 H49A . . 105.4 ?
C50 C49 H49B . . 105.4 ?
C48 C49 H49B . . 105.4 ?
H49A C49 H49B . . 106.0 ?
C49' C48' C47 . . 125(2) ?
C49' C48' C57' . . 122(3) ?
C47 C48' C57' . . 113.0(17) ?
C48' C49' C50 . . 109.4(19) ?
C48' C49' H49' . . 125.3 ?
C50 C49' H49' . . 125.3 ?
C49 C50 C51 . . 117.3(12) ?
C51 C50 C49' . . 109.2(11) ?
C49 C50 H50A . . 108.0 ?
C51 C50 H50A . . 108.0 ?
C49' C50 H50A . . 98.8 ?
C49 C50 H50B . . 108.0 ?
C51 C50 H50B . . 108.0 ?
C49' C50 H50B . . 124.4 ?
H50A C50 H50B . . 107.2 ?
C49 C50 H50C . . 93.3 ?
C51 C50 H50C . . 109.8 ?
C49' C50 H50C . . 109.8 ?
H50A C50 H50C . . 120.4 ?
C49 C50 H50D . . 116.6 ?
C51 C50 H50D . . 109.8 ?
C49' C50 H50D . . 109.8 ?
H50C C50 H50D . . 108.3 ?
C50 C51 C52 . . 114.6(6) ?
C50 C51 C56 . . 110.1(6) ?
C52 C51 C56 . . 118.8(6) ?
C50 C51 H51 . . 103.8 ?
C52 C51 H51 . . 103.8 ?
C56 C51 H51 . . 103.8 ?
C53 C52 C51 . . 108.9(5) ?
C53 C52 C58 . . 107.5(6) ?
C51 C52 C58 . . 111.9(5) ?
C53 C52 C59 . . 109.6(6) ?
C51 C52 C59 . . 109.6(7) ?
C58 C52 C59 . . 109.3(6) ?
O4 C53 C54 . . 122.9(7) ?
O4 C53 C52 . . 121.4(7) ?
C54 C53 C52 . . 115.6(6) ?
C53 C54 C55 . . 112.5(7) ?
C53 C54 H54A . . 109.1 ?
C55 C54 H54A . . 109.1 ?
C53 C54 H54B . . 109.1 ?
C55 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.8 ?
C54 C55 C56 . . 112.4(6) ?
C54 C55 H55A . . 109.1 ?
C56 C55 H55A . . 109.1 ?
C54 C55 H55B . . 109.1 ?
C56 C55 H55B . . 109.1 ?
H55A C55 H55B . . 107.9 ?
C60 C56 C55 . . 111.3(6) ?
C60 C56 C47 . . 109.6(6) ?
C55 C56 C47 . . 108.0(5) ?
C60 C56 C51 . . 113.8(6) ?
C55 C56 C51 . . 107.9(6) ?
C47 C56 C51 . . 106.1(5) ?
C48 C57 H57A . . 120.0 ?
C48 C57 H57B . . 120.0 ?
H57A C57 H57B . . 120.0 ?
C48' C57' H57C . . 109.5 ?
C48' C57' H57D . . 109.5 ?
H57C C57' H57D . . 109.5 ?
C48' C57' H57E . . 109.5 ?
H57C C57' H57E . . 109.5 ?
H57D C57' H57E . . 109.5 ?
C52 C58 H58A . . 109.5 ?
C52 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C52 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C52 C59 H59A . . 109.5 ?
C52 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C52 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C56 C60 H60A . . 109.5 ?
C56 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C56 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
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
O1 C1 . 1.227(9) ?
O2 C23 . 1.224(10) ?
O3 C31 . 1.212(9) ?
O4 C53 . 1.189(10) ?
C1 C6 . 1.493(11) ?
C1 C2 . 1.514(11) ?
C2 C8 . 1.520(12) ?
C2 C7 . 1.556(10) ?
C2 C3 . 1.581(10) ?
C3 C10 . 1.522(11) ?
C3 C4 . 1.552(10) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.529(11) ?
C4 C9 . 1.539(11) ?
C4 C13 . 1.573(9) ?
C5 C6 . 1.526(10) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.502(11) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.355(11) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.496(11) ?
C12 C14 . 1.512(11) ?
C13 C15 . 1.555(10) ?
C13 H13 . 1.0000 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.535(10) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.531(10) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.518(10) ?
C17 C26 . 1.577(9) ?
C17 H17 . 1.0000 ?
C18 C27 . 1.326(12) ?
C18 C19 . 1.474(11) ?
C19 C20 . 1.528(11) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.528(10) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C22 . 1.556(10) ?
C21 C26 . 1.570(9) ?
C21 H21 . 1.0000 ?
C22 C29 . 1.529(10) ?
C22 C23 . 1.533(11) ?
C22 C28 . 1.542(10) ?
C23 C24 . 1.496(11) ?
C24 C25 . 1.527(11) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.537(10) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C30 . 1.531(9) ?
C27 H27A . 0.9500 ?
C27 H27B . 0.9500 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C36 . 1.508(11) ?
C31 C32 . 1.525(11) ?
C32 C37 . 1.519(11) ?
C32 C38 . 1.542(10) ?
C32 C33 . 1.585(10) ?
C33 C40 . 1.516(9) ?
C33 C34 . 1.540(9) ?
C33 H33 . 1.0000 ?
C34 C35 . 1.537(10) ?
C34 C39 . 1.543(10) ?
C34 C43 . 1.560(9) ?
C35 C36 . 1.532(10) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
C40 C41 . 1.506(10) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C42 . 1.337(10) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.508(9) ?
C42 C44 . 1.508(10) ?
C43 C45 . 1.560(10) ?
C43 H43 . 1.0000 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 C46 . 1.537(10) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 C47 . 1.537(10) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 C48' . 1.43(3) ?
C47 C48 . 1.59(3) ?
C47 C56 . 1.585(9) ?
C47 H47 . 1.0000 ?
C47 H47' . 1.0000 ?
C48 C57 . 1.352(10) ?
C48 C49 . 1.534(10) ?
C49 C50 . 1.40(3) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C48' C49' . 1.342(10) ?
C48' C57' . 1.540(10) ?
C49' C50 . 1.60(3) ?
C49' H49' . 0.9500 ?
C50 C51 . 1.518(11) ?
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C50 H50C . 0.9900 ?
C50 H50D . 0.9900 ?
C51 C52 . 1.538(7) ?
C51 C56 . 1.594(10) ?
C51 H51 . 1.0000 ?
C52 C53 . 1.534(7) ?
C52 C58 . 1.538(8) ?
C52 C59 . 1.542(8) ?
C53 C54 . 1.487(12) ?
C54 C55 . 1.521(11) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C56 . 1.535(9) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C56 C60 . 1.519(11) ?
C57 H57A . 0.9500 ?
C57 H57B . 0.9500 ?
C57' H57C . 0.9800 ?
C57' H57D . 0.9800 ?
C57' H57E . 0.9800 ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C59 H59A . 0.9800 ?
C59 H59B . 0.9800 ?
C59 H59C . 0.9800 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C8 . . . . -30.2(10) ?
C6 C1 C2 C8 . . . . 151.8(7) ?
O1 C1 C2 C7 . . . . 85.7(8) ?
C6 C1 C2 C7 . . . . -92.3(8) ?
O1 C1 C2 C3 . . . . -151.7(7) ?
C6 C1 C2 C3 . . . . 30.3(9) ?
C1 C2 C3 C10 . . . . -162.0(7) ?
C8 C2 C3 C10 . . . . 75.2(8) ?
C7 C2 C3 C10 . . . . -44.7(10) ?
C1 C2 C3 C4 . . . . -30.3(9) ?
C8 C2 C3 C4 . . . . -153.0(7) ?
C7 C2 C3 C4 . . . . 87.1(8) ?
C10 C3 C4 C5 . . . . 178.0(6) ?
C2 C3 C4 C5 . . . . 45.0(8) ?
C10 C3 C4 C9 . . . . 54.7(8) ?
C2 C3 C4 C9 . . . . -78.2(8) ?
C10 C3 C4 C13 . . . . -65.2(8) ?
C2 C3 C4 C13 . . . . 161.9(6) ?
C9 C4 C5 C6 . . . . 64.8(8) ?
C3 C4 C5 C6 . . . . -59.2(8) ?
C13 C4 C5 C6 . . . . -174.6(6) ?
O1 C1 C6 C5 . . . . 135.6(7) ?
C2 C1 C6 C5 . . . . -46.4(9) ?
C4 C5 C6 C1 . . . . 61.1(9) ?
C4 C3 C10 C11 . . . . 47.6(9) ?
C2 C3 C10 C11 . . . . -176.5(7) ?
C3 C10 C11 C12 . . . . -12.6(13) ?
C10 C11 C12 C13 . . . . -3.6(14) ?
C10 C11 C12 C14 . . . . 175.7(9) ?
C11 C12 C13 C15 . . . . -143.3(8) ?
C14 C12 C13 C15 . . . . 37.5(11) ?
C11 C12 C13 C4 . . . . -15.7(11) ?
C14 C12 C13 C4 . . . . 165.0(8) ?
C5 C4 C13 C12 . . . . 164.8(6) ?
C9 C4 C13 C12 . . . . -73.5(8) ?
C3 C4 C13 C12 . . . . 48.4(8) ?
C5 C4 C13 C15 . . . . -66.8(8) ?
C9 C4 C13 C15 . . . . 55.0(8) ?
C3 C4 C13 C15 . . . . 176.9(6) ?
C12 C13 C15 C16 . . . . -90.1(8) ?
C4 C13 C15 C16 . . . . 141.7(7) ?
C13 C15 C16 C17 . . . . -158.1(6) ?
C15 C16 C17 C18 . . . . -73.5(8) ?
C15 C16 C17 C26 . . . . 158.6(6) ?
C16 C17 C18 C27 . . . . -7.1(10) ?
C26 C17 C18 C27 . . . . 122.9(8) ?
C16 C17 C18 C19 . . . . 173.6(6) ?
C26 C17 C18 C19 . . . . -56.4(8) ?
C27 C18 C19 C20 . . . . -125.1(9) ?
C17 C18 C19 C20 . . . . 54.2(9) ?
C18 C19 C20 C21 . . . . -54.6(9) ?
C19 C20 C21 C22 . . . . -166.2(6) ?
C19 C20 C21 C26 . . . . 59.9(8) ?
C20 C21 C22 C29 . . . . 60.8(8) ?
C26 C21 C22 C29 . . . . -168.4(6) ?
C20 C21 C22 C23 . . . . -179.8(6) ?
C26 C21 C22 C23 . . . . -49.0(8) ?
C20 C21 C22 C28 . . . . -61.8(8) ?
C26 C21 C22 C28 . . . . 69.0(8) ?
C29 C22 C23 O2 . . . . -12.1(10) ?
C28 C22 C23 O2 . . . . 104.6(9) ?
C21 C22 C23 O2 . . . . -131.6(8) ?
C29 C22 C23 C24 . . . . 169.7(7) ?
C28 C22 C23 C24 . . . . -73.6(8) ?
C21 C22 C23 C24 . . . . 50.2(8) ?
O2 C23 C24 C25 . . . . 127.2(8) ?
C22 C23 C24 C25 . . . . -54.5(9) ?
C23 C24 C25 C26 . . . . 54.9(9) ?
C24 C25 C26 C30 . . . . 73.9(8) ?
C24 C25 C26 C21 . . . . -52.2(7) ?
C24 C25 C26 C17 . . . . -166.9(6) ?
C20 C21 C26 C30 . . . . 59.7(7) ?
C22 C21 C26 C30 . . . . -72.2(8) ?
C20 C21 C26 C25 . . . . -176.8(6) ?
C22 C21 C26 C25 . . . . 51.3(7) ?
C20 C21 C26 C17 . . . . -60.9(7) ?
C22 C21 C26 C17 . . . . 167.2(6) ?
C18 C17 C26 C30 . . . . -66.9(7) ?
C16 C17 C26 C30 . . . . 63.5(7) ?
C18 C17 C26 C25 . . . . 173.2(6) ?
C16 C17 C26 C25 . . . . -56.3(7) ?
C18 C17 C26 C21 . . . . 57.3(7) ?
C16 C17 C26 C21 . . . . -172.3(6) ?
O3 C31 C32 C37 . . . . -32.7(9) ?
C36 C31 C32 C37 . . . . 151.3(7) ?
O3 C31 C32 C38 . . . . 83.4(8) ?
C36 C31 C32 C38 . . . . -92.6(8) ?
O3 C31 C32 C33 . . . . -152.1(7) ?
C36 C31 C32 C33 . . . . 31.9(9) ?
C37 C32 C33 C40 . . . . 78.4(8) ?
C31 C32 C33 C40 . . . . -161.9(6) ?
C38 C32 C33 C40 . . . . -42.1(8) ?
C37 C32 C33 C34 . . . . -151.3(6) ?
C31 C32 C33 C34 . . . . -31.6(8) ?
C38 C32 C33 C34 . . . . 88.2(8) ?
C40 C33 C34 C35 . . . . 176.9(6) ?
C32 C33 C34 C35 . . . . 45.7(8) ?
C40 C33 C34 C39 . . . . 55.5(8) ?
C32 C33 C34 C39 . . . . -75.7(8) ?
C40 C33 C34 C43 . . . . -65.3(7) ?
C32 C33 C34 C43 . . . . 163.5(6) ?
C33 C34 C35 C36 . . . . -59.7(8) ?
C39 C34 C35 C36 . . . . 63.3(8) ?
C43 C34 C35 C36 . . . . -176.6(6) ?
O3 C31 C36 C35 . . . . 136.2(7) ?
C32 C31 C36 C35 . . . . -47.7(9) ?
C34 C35 C36 C31 . . . . 61.9(8) ?
C34 C33 C40 C41 . . . . 47.9(8) ?
C32 C33 C40 C41 . . . . -177.1(6) ?
C33 C40 C41 C42 . . . . -13.5(10) ?
C40 C41 C42 C43 . . . . -3.6(11) ?
C40 C41 C42 C44 . . . . 174.9(7) ?
C41 C42 C43 C45 . . . . -141.8(7) ?
C44 C42 C43 C45 . . . . 39.6(8) ?
C41 C42 C43 C34 . . . . -14.6(9) ?
C44 C42 C43 C34 . . . . 166.9(6) ?
C35 C34 C43 C42 . . . . 164.7(6) ?
C33 C34 C43 C42 . . . . 47.6(7) ?
C39 C34 C43 C42 . . . . -75.0(7) ?
C35 C34 C43 C45 . . . . -67.2(7) ?
C33 C34 C43 C45 . . . . 175.7(5) ?
C39 C34 C43 C45 . . . . 53.0(7) ?
C42 C43 C45 C46 . . . . -88.7(7) ?
C34 C43 C45 C46 . . . . 143.6(6) ?
C43 C45 C46 C47 . . . . -157.6(6) ?
C45 C46 C47 C48' . . . . -78.0(19) ?
C45 C46 C47 C48 . . . . -75.0(17) ?
C45 C46 C47 C56 . . . . 156.4(6) ?
C48' C47 C48 C57 . . . . -15E1(2) ?
C46 C47 C48 C57 . . . . 45(4) ?
C56 C47 C48 C57 . . . . 173(3) ?
C48' C47 C48 C49 . . . . 0(16) ?
C46 C47 C48 C49 . . . . -163.3(18) ?
C56 C47 C48 C49 . . . . -35(3) ?
C57 C48 C49 C50 . . . . 169(2) ?
C47 C48 C49 C50 . . . . 13(4) ?
C46 C47 C48' C49' . . . . 173(2) ?
C56 C47 C48' C49' . . . . -58(3) ?
C46 C47 C48' C57' . . . . -8(3) ?
C56 C47 C48' C57' . . . . 121(2) ?
C47 C48' C49' C50 . . . . 53(4) ?
C57' C48' C49' C50 . . . . -126(3) ?
C48 C49 C50 C51 . . . . -17(3) ?
C48 C49 C50 C49' . . . . -81(6) ?
C48' C49' C50 C49 . . . . 74(7) ?
C48' C49' C50 C51 . . . . -48(3) ?
C49 C50 C51 C52 . . . . 178.4(13) ?
C49' C50 C51 C52 . . . . -165.9(11) ?
C49 C50 C51 C56 . . . . 41.4(15) ?
C49' C50 C51 C56 . . . . 57.1(12) ?
C50 C51 C52 C53 . . . . -177.4(7) ?
C56 C51 C52 C53 . . . . -44.3(8) ?
C50 C51 C52 C58 . . . . -58.7(9) ?
C56 C51 C52 C58 . . . . 74.4(8) ?
C50 C51 C52 C59 . . . . 62.8(9) ?
C56 C51 C52 C59 . . . . -164.1(7) ?
C51 C52 C53 O4 . . . . -136.3(9) ?
C58 C52 C53 O4 . . . . 102.3(9) ?
C59 C52 C53 O4 . . . . -16.4(11) ?
C51 C52 C53 C54 . . . . 47.0(9) ?
C58 C52 C53 C54 . . . . -74.4(8) ?
C59 C52 C53 C54 . . . . 166.9(8) ?
O4 C53 C54 C55 . . . . 127.5(9) ?
C52 C53 C54 C55 . . . . -55.8(9) ?
C53 C54 C55 C56 . . . . 58.3(9) ?
C54 C55 C56 C60 . . . . 73.9(8) ?
C54 C55 C56 C47 . . . . -165.8(6) ?
C54 C55 C56 C51 . . . . -51.6(8) ?
C48' C47 C56 C60 . . . . -68.1(13) ?
C46 C47 C56 C60 . . . . 63.9(8) ?
C48 C47 C56 C60 . . . . -62.8(15) ?
C48' C47 C56 C55 . . . . 170.6(12) ?
C46 C47 C56 C55 . . . . -57.5(8) ?
C48 C47 C56 C55 . . . . 175.8(14) ?
C48' C47 C56 C51 . . . . 55.1(13) ?
C46 C47 C56 C51 . . . . -172.9(6) ?
C48 C47 C56 C51 . . . . 60.4(15) ?
C50 C51 C56 C60 . . . . 58.7(8) ?
C52 C51 C56 C60 . . . . -76.3(8) ?
C50 C51 C56 C55 . . . . -177.3(6) ?
C52 C51 C56 C55 . . . . 47.7(8) ?
C50 C51 C56 C47 . . . . -61.9(7) ?
C52 C51 C56 C47 . . . . 163.2(6) ?
