#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:12:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/18/7121849.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_7121849
loop_
_publ_author_name
'Chai, Hongxin'
'Yang, Liu-Pan'
'Ke, Hua'
'Pang, Xin-Yu'
'Jiang, Wei'
_publ_section_title
;
 Allosteric cooperativity in ternary complexes with low symmetry.
;
_journal_issue                   55
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7677
_journal_page_last               7680
_journal_paper_doi               10.1039/c8cc04195d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C66 H64 O12'
_chemical_formula_sum            'C66 H64 O12'
_chemical_formula_weight         1049.17
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-05-21 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                110.921(2)
_cell_angle_beta                 90.774(2)
_cell_angle_gamma                98.445(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3274(4)
_cell_length_b                   12.0859(5)
_cell_length_c                   12.4207(5)
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      59.06
_cell_measurement_theta_min      3.82
_cell_volume                     1290.40(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12607
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.098
_diffrn_reflns_theta_max         59.098
_diffrn_reflns_theta_min         3.820
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0648 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9179. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+0.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2974
_reflns_number_total             3701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04195d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7121849--7121850.cif.'
_cod_original_cell_volume        1290.40(9)
_cod_database_code               7121849
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6B-C30B
 1.52 with sigma of 0.02
 O6A-C30A
 1.52 with sigma of 0.02
 C30B-C31B
 1.52 with sigma of 0.02
 C31B-C32B
 1.52 with sigma of 0.02
 C32B-C33B
 1.52 with sigma of 0.02
 C33A-C32A
 1.52 with sigma of 0.02
 C32A-C31A
 1.52 with sigma of 0.02
 C31A-C30A
 1.52 with sigma of 0.02
 O6B-C31B
 2.54 with sigma of 0.04
 C30B-C32B
 2.54 with sigma of 0.04
 C31B-C33B
 2.54 with sigma of 0.04
 O6A-C31A
 2.54 with sigma of 0.04
 C30A-C32A
 2.54 with sigma of 0.04
 C31A-C33A
 2.54 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O6B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
4. Others
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(O6B)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(O6A)=FVAR(1)
 Fixed Sof: H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5) O5A(0.5) O5B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C21(H21), C22(H22), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2283(2) 0.98417(18) 0.85951(17) 0.0275(5) Uani 1 1 d . . . .
H1 H 0.1652 1.0384 0.9101 0.033 Uiso 1 1 calc R . . .
C2 C 0.3752(2) 1.05651(17) 0.86682(16) 0.0246(5) Uani 1 1 d . . . .
H2A H 0.4174 1.0907 0.9477 0.030 Uiso 1 1 calc R . . .
H2B H 0.3677 1.1234 0.8398 0.030 Uiso 1 1 calc R . . .
C3 C 0.4708(2) 0.97287(16) 0.79035(15) 0.0210(4) Uani 1 1 d . . . .
H3 H 0.5708 1.0171 0.7923 0.025 Uiso 1 1 calc R . . .
C4 C 0.3547(2) 0.83203(17) 0.87976(15) 0.0242(5) Uani 1 1 d . . . .
C5 C 0.4759(2) 0.86995(16) 0.83344(15) 0.0204(4) Uani 1 1 d . . . .
C6 C 0.5962(2) 0.80653(16) 0.82293(14) 0.0200(4) Uani 1 1 d . . . .
C7 C 0.7329(2) 0.84737(17) 0.79125(15) 0.0234(4) Uani 1 1 d . . . .
H7 H 0.7477 0.9224 0.7811 0.028 Uiso 1 1 calc R . . .
C8 C 0.8445(2) 0.78283(17) 0.77462(17) 0.0279(5) Uani 1 1 d . . . .
H8 H 0.9351 0.8133 0.7536 0.033 Uiso 1 1 calc R . . .
C9 C 0.8253(2) 0.67132(17) 0.78859(16) 0.0267(5) Uani 1 1 d . . . .
C10 C 0.6998(2) 0.63229(16) 0.82965(15) 0.0244(5) Uani 1 1 d . . . .
C11 C 0.5831(2) 0.69968(16) 0.84915(15) 0.0223(4) Uani 1 1 d . . . .
C12 C 0.4524(2) 0.66385(17) 0.89322(16) 0.0264(5) Uani 1 1 d . . . .
H12 H 0.4412 0.5928 0.9106 0.032 Uiso 1 1 calc R . . .
C13 C 0.3427(2) 0.72979(18) 0.91105(16) 0.0285(5) Uani 1 1 d . . . .
H13 H 0.2579 0.7070 0.9446 0.034 Uiso 1 1 calc R . . .
C14 C 1.0406(2) 0.62206(18) 0.69146(18) 0.0326(5) Uani 1 1 d . . . .
H14A H 1.1086 0.6963 0.7356 0.039 Uiso 1 1 calc R . . .
H14B H 0.9953 0.6334 0.6244 0.039 Uiso 1 1 calc R . . .
C15 C 1.1217(2) 0.51755(18) 0.65036(19) 0.0330(5) Uani 1 1 d . . . .
H15A H 1.0522 0.4432 0.6095 0.040 Uiso 1 1 calc R . . .
H15B H 1.1687 0.5082 0.7179 0.040 Uiso 1 1 calc R . . .
C16 C 1.2371(2) 0.53470(18) 0.5694(2) 0.0367(5) Uani 1 1 d . . . .
H16A H 1.3087 0.6073 0.6115 0.044 Uiso 1 1 calc R . . .
H16B H 1.1904 0.5478 0.5039 0.044 Uiso 1 1 calc R . . .
C17 C 1.3166(2) 0.42701(19) 0.5223(2) 0.0409(6) Uani 1 1 d . . . .
H17A H 1.3818 0.4384 0.4646 0.061 Uiso 1 1 calc GR . . .
H17B H 1.2455 0.3537 0.4864 0.061 Uiso 1 1 calc GR . . .
H17C H 1.3733 0.4199 0.5858 0.061 Uiso 1 1 calc GR . . .
C18 C 0.6830(2) 0.51646(17) 0.85026(17) 0.0300(5) Uani 1 1 d . . . .
H18A H 0.7795 0.4999 0.8685 0.036 Uiso 0.5 1 calc R P . .
H18B H 0.6230 0.5216 0.9165 0.036 Uiso 0.5 1 calc R P . .
C19 C 0.5916(3) 0.30954(18) 0.75491(19) 0.0420(6) Uani 1 1 d . . . .
H19A H 0.5306 0.3080 0.8191 0.050 Uiso 0.5 1 calc R P . .
H19B H 0.6849 0.2845 0.7673 0.050 Uiso 0.5 1 calc R P . .
C20 C 0.2508(2) 0.89986(17) 0.65401(16) 0.0255(5) Uani 1 1 d . . . .
C21 C 0.1751(2) 0.83663(18) 0.54569(18) 0.0317(5) Uani 1 1 d . . . .
H21 H 0.0719 0.8243 0.5391 0.038 Uiso 1 1 calc R . . .
C22 C 0.2499(2) 0.79302(17) 0.45021(18) 0.0326(5) Uani 1 1 d . . . .
H22 H 0.1981 0.7461 0.3781 0.039 Uiso 1 1 calc R . . .
C23 C 0.4035(2) 0.81644(16) 0.45666(16) 0.0273(5) Uani 1 1 d . . . .
C24 C 0.4844(3) 0.77363(17) 0.35821(16) 0.0331(5) Uani 1 1 d . . . .
C25 C 0.6334(3) 0.80251(18) 0.36785(17) 0.0338(5) Uani 1 1 d . . . .
C26 C 0.7066(2) 0.87972(17) 0.47310(16) 0.0291(5) Uani 1 1 d . . . .
H26 H 0.8087 0.9047 0.4777 0.035 Uiso 1 1 calc R . . .
C27 C 0.6305(2) 0.91874(16) 0.56887(16) 0.0239(5) Uani 1 1 d . . . .
H27 H 0.6818 0.9701 0.6399 0.029 Uiso 1 1 calc R . . .
C28 C 0.4788(2) 0.88582(16) 0.56656(16) 0.0227(4) Uani 1 1 d . . . .
C29 C 0.3994(2) 0.92116(16) 0.66773(16) 0.0218(4) Uani 1 1 d . . . .
C30A C 0.8742(5) 0.7574(5) 0.2932(4) 0.0262(10) Uani 0.594(2) 1 d D P A 1
H30A H 0.8886 0.7233 0.3534 0.031 Uiso 0.594(2) 1 calc R P A 1
H30B H 0.9305 0.8396 0.3193 0.031 Uiso 0.594(2) 1 calc R P A 1
C30B C 0.8275(9) 0.7627(8) 0.2608(6) 0.0262(10) Uani 0.406(2) 1 d D P A 2
H30C H 0.8730 0.7359 0.3177 0.031 Uiso 0.406(2) 1 calc R P A 2
H30D H 0.8629 0.8494 0.2803 0.031 Uiso 0.406(2) 1 calc R P A 2
C31A C 0.9263(4) 0.6796(3) 0.1793(3) 0.0276(7) Uani 0.594(2) 1 d D P A 1
H31A H 1.0207 0.6583 0.1952 0.033 Uiso 0.594(2) 1 calc R P A 1
H31B H 0.8560 0.6041 0.1466 0.033 Uiso 0.594(2) 1 calc R P A 1
C31B C 0.8611(6) 0.6901(5) 0.1382(5) 0.0276(7) Uani 0.406(2) 1 d D P A 2
H31C H 0.8178 0.6048 0.1185 0.033 Uiso 0.406(2) 1 calc R P A 2
H31D H 0.8166 0.7199 0.0832 0.033 Uiso 0.406(2) 1 calc R P A 2
C32A C 0.9443(4) 0.7375(3) 0.0897(3) 0.0306(7) Uani 0.594(2) 1 d D P A 1
H32A H 0.8505 0.7602 0.0746 0.037 Uiso 0.594(2) 1 calc R P A 1
H32B H 0.9685 0.6778 0.0167 0.037 Uiso 0.594(2) 1 calc R P A 1
C32B C 1.0241(5) 0.6995(4) 0.1260(4) 0.0306(7) Uani 0.406(2) 1 d D P A 2
H32C H 1.0416 0.6480 0.0467 0.037 Uiso 0.406(2) 1 calc R P A 2
H32D H 1.0677 0.6687 0.1805 0.037 Uiso 0.406(2) 1 calc R P A 2
C33A C 1.0611(6) 0.8482(6) 0.1246(5) 0.0336(11) Uani 0.594(2) 1 d D P A 1
H33A H 1.0691 0.8793 0.0617 0.050 Uiso 0.594(2) 1 calc GR P A 1
H33B H 1.1545 0.8268 0.1404 0.050 Uiso 0.594(2) 1 calc GR P A 1
H33C H 1.0352 0.9098 0.1942 0.050 Uiso 0.594(2) 1 calc GR P A 1
C33B C 1.0999(9) 0.8280(8) 0.1495(9) 0.0336(11) Uani 0.406(2) 1 d D P A 2
H33D H 1.0642 0.8563 0.0910 0.050 Uiso 0.406(2) 1 calc GR P A 2
H33E H 1.2050 0.8295 0.1462 0.050 Uiso 0.406(2) 1 calc GR P A 2
H33F H 1.0789 0.8805 0.2263 0.050 Uiso 0.406(2) 1 calc GR P A 2
O1 O 0.23274(14) 0.88777(12) 0.89857(11) 0.0304(3) Uani 1 1 d . . . .
O2 O 0.16171(14) 0.93660(12) 0.74462(11) 0.0318(4) Uani 1 1 d . . . .
O3 O 0.92991(15) 0.59825(12) 0.76416(12) 0.0352(4) Uani 1 1 d . . . .
O4 O 0.61655(17) 0.42507(11) 0.75130(11) 0.0380(4) Uani 1 1 d . . . .
O5A O 0.6937(4) 0.5025(3) 0.9374(3) 0.0503(9) Uani 0.5 1 d . P . .
O5B O 0.6407(4) 0.2859(3) 0.8262(3) 0.0530(10) Uani 0.5 1 d . P . .
O6A O 0.7230(4) 0.7609(6) 0.2757(5) 0.0257(10) Uani 0.594(2) 1 d D P A 1
O6B O 0.6705(8) 0.7391(9) 0.2592(8) 0.0257(10) Uani 0.406(2) 1 d D P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1 107.9 . .
O1 C1 H1 107.9 . .
O1 C1 C2 112.50(16) . .
O1 C1 O2 108.43(15) . .
O2 C1 H1 107.9 . .
O2 C1 C2 111.91(15) . .
C1 C2 H2A 110.2 . .
C1 C2 H2B 110.2 . .
C1 C2 C3 107.52(15) . .
H2A C2 H2B 108.5 . .
C3 C2 H2A 110.2 . .
C3 C2 H2B 110.2 . .
C2 C3 H3 110.7 . .
C2 C3 C5 108.22(15) . .
C2 C3 C29 107.93(15) . .
C5 C3 H3 110.7 . .
C29 C3 H3 110.7 . .
C29 C3 C5 108.50(14) . .
C5 C4 C13 122.13(17) . .
C5 C4 O1 123.94(17) . .
O1 C4 C13 113.93(16) . .
C4 C5 C3 117.74(16) . .
C4 C5 C6 117.97(17) . .
C6 C5 C3 124.20(16) . .
C7 C6 C5 122.63(17) . .
C7 C6 C11 117.02(16) . .
C11 C6 C5 120.31(17) . .
C6 C7 H7 118.8 . .
C8 C7 C6 122.31(18) . .
C8 C7 H7 118.8 . .
C7 C8 H8 120.0 . .
C7 C8 C9 120.04(19) . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.19(17) . .
C10 C9 O3 117.33(17) . .
O3 C9 C8 122.47(18) . .
C9 C10 C11 120.15(18) . .
C9 C10 C18 120.00(17) . .
C11 C10 C18 119.82(18) . .
C10 C11 C6 119.67(17) . .
C12 C11 C6 118.21(17) . .
C12 C11 C10 122.12(17) . .
C11 C12 H12 119.5 . .
C13 C12 C11 120.95(18) . .
C13 C12 H12 119.5 . .
C4 C13 H13 119.9 . .
C12 C13 C4 120.13(18) . .
C12 C13 H13 119.9 . .
H14A C14 H14B 108.3 . .
C15 C14 H14A 109.9 . .
C15 C14 H14B 109.9 . .
O3 C14 H14A 109.9 . .
O3 C14 H14B 109.9 . .
O3 C14 C15 108.79(17) . .
C14 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C14 C15 C16 111.60(17) . .
H15A C15 H15B 108.0 . .
C16 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C15 C16 H16A 109.1 . .
C15 C16 H16B 109.1 . .
C15 C16 C17 112.53(18) . .
H16A C16 H16B 107.8 . .
C17 C16 H16A 109.1 . .
C17 C16 H16B 109.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C18 H18A 110.0 . .
C10 C18 H18B 110.0 . .
H18A C18 H18B 108.4 . .
O4 C18 C10 108.58(16) . .
O4 C18 H18A 110.0 . .
O4 C18 H18B 110.0 . .
H19A C19 H19B 108.5 . .
C24 C19 H19A 110.2 2_666 .
C24 C19 H19B 110.2 2_666 .
O4 C19 H19A 110.2 . .
O4 C19 H19B 110.2 . .
O4 C19 C24 107.72(17) . 2_666
C29 C20 C21 122.22(18) . .
C29 C20 O2 123.66(17) . .
O2 C20 C21 114.12(17) . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.9(2) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.5 . .
C21 C22 C23 121.08(19) . .
C23 C22 H22 119.5 . .
C22 C23 C24 122.35(19) . .
C22 C23 C28 118.28(18) . .
C24 C23 C28 119.38(19) . .
C23 C24 C19 120.0(2) . 2_666
C25 C24 C19 119.61(19) . 2_666
C25 C24 C23 120.26(19) . .
C24 C25 C26 120.49(18) . .
C24 C25 O6A 124.2(2) . .
C26 C25 O6A 115.3(2) . .
O6B C25 C24 102.8(3) . .
O6B C25 C26 136.7(3) . .
C25 C26 H26 120.2 . .
C27 C26 C25 119.6(2) . .
C27 C26 H26 120.2 . .
C26 C27 H27 118.7 . .
C26 C27 C28 122.57(19) . .
C28 C27 H27 118.7 . .
C23 C28 C29 119.88(18) . .
C27 C28 C23 117.23(17) . .
C27 C28 C29 122.87(17) . .
C20 C29 C3 118.12(16) . .
C20 C29 C28 118.18(17) . .
C28 C29 C3 123.54(17) . .
H30A C30A H30B 108.4 . .
C31A C30A H30A 110.0 . .
C31A C30A H30B 110.0 . .
O6A C30A H30A 110.0 . .
O6A C30A H30B 110.0 . .
O6A C30A C31A 108.4(4) . .
H30C C30B H30D 108.9 . .
C31B C30B H30C 110.9 . .
C31B C30B H30D 110.9 . .
O6B C30B H30C 110.9 . .
O6B C30B H30D 110.9 . .
O6B C30B C31B 104.3(7) . .
C30A C31A H31A 108.6 . .
C30A C31A H31B 108.6 . .
H31A C31A H31B 107.6 . .
C32A C31A C30A 114.7(3) . .
C32A C31A H31A 108.6 . .
C32A C31A H31B 108.6 . .
C30B C31B H31C 109.4 . .
C30B C31B H31D 109.4 . .
H31C C31B H31D 108.0 . .
C32B C31B C30B 111.3(5) . .
C32B C31B H31C 109.4 . .
C32B C31B H31D 109.4 . .
C31A C32A H32A 108.8 . .
C31A C32A H32B 108.8 . .
C31A C32A C33A 113.9(3) . .
H32A C32A H32B 107.7 . .
C33A C32A H32A 108.8 . .
C33A C32A H32B 108.8 . .
C31B C32B H32C 108.9 . .
C31B C32B H32D 108.9 . .
C31B C32B C33B 113.1(5) . .
H32C C32B H32D 107.8 . .
C33B C32B H32C 108.9 . .
C33B C32B H32D 108.9 . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33B 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33E 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C4 O1 C1 118.19(14) . .
C20 O2 C1 117.74(15) . .
C9 O3 C14 116.36(15) . .
C18 O4 C19 116.58(15) . .
C25 O6A C30A 122.9(4) . .
C25 O6B C30B 107.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 1.0000 .
C1 C2 1.496(3) .
C1 O1 1.418(2) .
C1 O2 1.428(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.524(2) .
C3 H3 1.0000 .
C3 C5 1.526(2) .
C3 C29 1.525(3) .
C4 C5 1.369(3) .
C4 C13 1.412(3) .
C4 O1 1.387(2) .
C5 C6 1.431(3) .
C6 C7 1.411(3) .
C6 C11 1.430(3) .
C7 H7 0.9500 .
C7 C8 1.365(3) .
C8 H8 0.9500 .
C8 C9 1.406(3) .
C9 C10 1.370(3) .
C9 O3 1.376(2) .
C10 C11 1.426(3) .
C10 C18 1.497(3) .
C11 C12 1.416(3) .
C12 H12 0.9500 .
C12 C13 1.360(3) .
C13 H13 0.9500 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.503(3) .
C14 O3 1.445(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.525(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.529(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 O4 1.387(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C24 1.497(3) 2_666
C19 O4 1.398(2) .
C20 C21 1.405(3) .
C20 C29 1.369(3) .
C20 O2 1.390(2) .
C21 H21 0.9500 .
C21 C22 1.362(3) .
C22 H22 0.9500 .
C22 C23 1.415(3) .
C23 C24 1.421(3) .
C23 C28 1.429(3) .
C24 C19 1.497(3) 2_666
C24 C25 1.375(3) .
C25 C26 1.401(3) .
C25 O6A 1.415(7) .
C25 O6B 1.371(11) .
C26 H26 0.9500 .
C26 C27 1.364(3) .
C27 H27 0.9500 .
C27 C28 1.410(3) .
C28 C29 1.430(3) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C30A C31A 1.525(6) .
C30A O6A 1.433(5) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C30B C31B 1.526(9) .
C30B O6B 1.448(8) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C31A C32A 1.510(5) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C31B C32B 1.522(7) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C32A C33A 1.520(7) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C32B C33B 1.531(10) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
