# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2289537'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_STRVA01_1                   
;
RESPONSE: 
the absolute structure parameter is meaningless because 
the compound is a weak anomalous scatterer.
;


_vrf_PLAT032_1                   
;
RESPONSE: 
the absolute structure parameter is meaningless because 
the compound is a weak anomalous scatterer.
;

_vrf_PLAT089_1                   
;
RESPONSE: 
Although the Data / Parameter Ratio is kind of low, the collected
data still can support a stable structure refinement and thus 
provides a reliable structure model.
;


# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18'
_chemical_formula_sum            'C27 H18'
_chemical_formula_weight         342.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.68560(10)
_cell_length_b                   16.2628(5)
_cell_length_c                   11.3085(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.473(2)
_cell_angle_gamma                90
_cell_volume                     861.69(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      77.97
_cell_measurement_theta_min      9.56
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7043
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.599
_diffrn_reflns_theta_min         9.470
_diffrn_ambient_temperature      157(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro focus light source'
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.760
_reflns_number_gt                2899
_reflns_number_total             3143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.103
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 1163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     1159
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      0.972
_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)+(0.0610P)²+0.0762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C9-C8 \\sim C27X-C26X
 with sigma of 0.02
 C9-C10 \\sim C27X-C1X
 with sigma of 0.02
 C9-C1 \\sim C27X-C19X
 with sigma of 0.02
 C8-C3 \\sim C26X-C21X
 with sigma of 0.02
 C8-C7 \\sim C26X-C25X
 with sigma of 0.02
 C10-C18 \\sim C1X-C9X
 with sigma of 0.02
 C10-C11 \\sim C1X-C2X
 with sigma of 0.02
 C15-C16 \\sim C6X-C7X
 with sigma of 0.02
 C15-C14 \\sim C6X-C5X
 with sigma of 0.02
 C24-C23 \\sim C15X-C14X
 with sigma of 0.02
 C24-C25 \\sim C15X-C16X
 with sigma of 0.02
 C5-C4 \\sim C23X-C22X
 with sigma of 0.02
 C5-C6 \\sim C23X-C24X
 with sigma of 0.02
 C27-C1 \\sim C18X-C19X
 with sigma of 0.02
 C27-C26 \\sim C18X-C17X
 with sigma of 0.02
 C27-C19 \\sim C18X-C10X
 with sigma of 0.02
 C1-C2 \\sim C19X-C20X
 with sigma of 0.02
 C26-C21 \\sim C17X-C12X
 with sigma of 0.02
 C26-C25 \\sim C17X-C16X
 with sigma of 0.02
 C23-C22 \\sim C14X-C13X
 with sigma of 0.02
 C4-C3 \\sim C22X-C21X
 with sigma of 0.02
 C3-C2 \\sim C21X-C20X
 with sigma of 0.02
 C18-C17 \\sim C9X-C8X
 with sigma of 0.02
 C18-C19 \\sim C9X-C10X
 with sigma of 0.02
 C16-C17 \\sim C7X-C8X
 with sigma of 0.02
 C17-C12 \\sim C8X-C3X
 with sigma of 0.02
 C19-C20 \\sim C10X-C11X
 with sigma of 0.02
 C14-C13 \\sim C5X-C4X
 with sigma of 0.02
 C21-C22 \\sim C12X-C13X
 with sigma of 0.02
 C21-C20 \\sim C12X-C11X
 with sigma of 0.02
 C7-C6 \\sim C25X-C24X
 with sigma of 0.02
 C12-C13 \\sim C3X-C4X
 with sigma of 0.02
 C12-C11 \\sim C3X-C2X
 with sigma of 0.02
 C9-C27 \\sim C27X-C18X
 with sigma of 0.04
 C9-C3 \\sim C27X-C21X
 with sigma of 0.04
 C9-C18 \\sim C27X-C9X
 with sigma of 0.04
 C9-C7 \\sim C27X-C25X
 with sigma of 0.04
 C9-C11 \\sim C27X-C2X
 with sigma of 0.04
 C9-C2 \\sim C27X-C20X
 with sigma of 0.04
 C8-C10 \\sim C26X-C1X
 with sigma of 0.04
 C8-C1 \\sim C26X-C19X
 with sigma of 0.04
 C8-C4 \\sim C26X-C22X
 with sigma of 0.04
 C8-C6 \\sim C26X-C24X
 with sigma of 0.04
 C8-C2 \\sim C26X-C20X
 with sigma of 0.04
 C10-C1 \\sim C1X-C19X
 with sigma of 0.04
 C10-C17 \\sim C1X-C8X
 with sigma of 0.04
 C10-C19 \\sim C1X-C10X
 with sigma of 0.04
 C10-C12 \\sim C1X-C3X
 with sigma of 0.04
 C15-C17 \\sim C6X-C8X
 with sigma of 0.04
 C15-C13 \\sim C6X-C4X
 with sigma of 0.04
 C24-C26 \\sim C15X-C17X
 with sigma of 0.04
 C24-C22 \\sim C15X-C13X
 with sigma of 0.04
 C5-C3 \\sim C23X-C21X
 with sigma of 0.04
 C5-C7 \\sim C23X-C25X
 with sigma of 0.04
 C27-C18 \\sim C18X-C9X
 with sigma of 0.04
 C27-C21 \\sim C18X-C12X
 with sigma of 0.04
 C27-C25 \\sim C18X-C16X
 with sigma of 0.04
 C27-C20 \\sim C18X-C11X
 with sigma of 0.04
 C27-C2 \\sim C18X-C20X
 with sigma of 0.04
 C1-C26 \\sim C19X-C17X
 with sigma of 0.04
 C1-C3 \\sim C19X-C21X
 with sigma of 0.04
 C1-C19 \\sim C19X-C10X
 with sigma of 0.04
 C26-C19 \\sim C17X-C10X
 with sigma of 0.04
 C26-C22 \\sim C17X-C13X
 with sigma of 0.04
 C26-C20 \\sim C17X-C11X
 with sigma of 0.04
 C23-C21 \\sim C14X-C12X
 with sigma of 0.04
 C23-C25 \\sim C14X-C16X
 with sigma of 0.04
 C4-C6 \\sim C22X-C24X
 with sigma of 0.04
 C4-C2 \\sim C22X-C20X
 with sigma of 0.04
 C3-C7 \\sim C21X-C25X
 with sigma of 0.04
 C18-C16 \\sim C9X-C7X
 with sigma of 0.04
 C18-C12 \\sim C9X-C3X
 with sigma of 0.04
 C18-C20 \\sim C9X-C11X
 with sigma of 0.04
 C18-C11 \\sim C9X-C2X
 with sigma of 0.04
 C16-C14 \\sim C7X-C5X
 with sigma of 0.04
 C16-C12 \\sim C7X-C3X
 with sigma of 0.04
 C17-C19 \\sim C8X-C10X
 with sigma of 0.04
 C17-C13 \\sim C8X-C4X
 with sigma of 0.04
 C17-C11 \\sim C8X-C2X
 with sigma of 0.04
 C19-C21 \\sim C10X-C12X
 with sigma of 0.04
 C14-C12 \\sim C5X-C3X
 with sigma of 0.04
 C21-C25 \\sim C12X-C16X
 with sigma of 0.04
 C22-C20 \\sim C13X-C11X
 with sigma of 0.04
 C13-C11 \\sim C4X-C2X
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C11X \\sim C25 \\sim C2 \\sim C7X \\sim C18X \\sim C14X \\sim C25X \\sim C5X
\\sim C11 \\sim C4X \\sim C22X \\sim C6X \\sim C23X \\sim C13X \\sim C12 \\sim
C12X \\sim C26X \\sim C15X \\sim C9X \\sim C16X \\sim C27X \\sim C24 \\sim C8X
\\sim C16 \\sim C3X \\sim C10 \\sim C21X \\sim C15 \\sim C7 \\sim C9 \\sim C19
\\sim C1 \\sim C20 \\sim C26 \\sim C13 \\sim C23 \\sim C1X \\sim C4 \\sim C19X
\\sim C18 \\sim C22 \\sim C8 \\sim C20X \\sim C27 \\sim C24X \\sim C3 \\sim C6
\\sim C5 \\sim C10X \\sim C17 \\sim C17X \\sim C21 \\sim C2X \\sim C14: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C2X)=Sof(H2XA)=Sof(H2XB)=Sof(C27X)=Sof(C26X)=Sof(C1X)=Sof(C19X)=Sof(C21X)=
 Sof(C25X)=Sof(H25X)=Sof(C9X)=Sof(C18X)=Sof(C20X)=Sof(H20C)=Sof(H20D)=Sof(C22X)=
 Sof(H22X)=Sof(C24X)=Sof(H24X)=Sof(C8X)=Sof(C10X)=Sof(C3X)=Sof(C17X)=Sof(C23X)=
 Sof(H23X)=Sof(C7X)=Sof(H7X)=Sof(C11X)=Sof(H11C)=Sof(H11D)=Sof(C4X)=Sof(H4X)=
 Sof(C12X)=Sof(C16X)=Sof(H16X)=Sof(C6X)=Sof(H6X)=Sof(C5X)=Sof(H5X)=Sof(C13X)=
 Sof(H13X)=Sof(C15X)=Sof(H15X)=Sof(C14X)=Sof(H14X)=1-FVAR(1)
 Sof(C9)=Sof(C8)=Sof(C10)=Sof(C15)=Sof(H15)=Sof(C24)=Sof(H24)=Sof(C5)=Sof(H5)=
 Sof(C27)=Sof(C1)=Sof(C26)=Sof(C23)=Sof(H23)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(C18)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(C19)=Sof(C14)=Sof(H14)=Sof(C21)=Sof(C7)=Sof(H7)=
 Sof(C6)=Sof(H6)=Sof(C25)=Sof(H25)=Sof(C22)=Sof(H22)=Sof(C12)=Sof(C13)=Sof(H13)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C11(H11A,H11B), C2(H2A,H2B), C2X(H2XA,H2XB), C20X(H20C,H20D),
 C11X(H11C,H11D)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C24(H24), C5(H5), C23(H23), C4(H4), C16(H16), C14(H14), C7(H7),
 C6(H6), C25(H25), C22(H22), C13(H13), C25X(H25X), C22X(H22X), C24X(H24X),
 C23X(H23X), C7X(H7X), C4X(H4X), C16X(H16X), C6X(H6X), C5X(H5X), C13X(H13X),
 C15X(H15X), C14X(H14X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.4468(13) 0.5676(4) 0.3392(6) 0.0313(13) Uani 0.583(3) 1 d D U P A 1
C8 C 0.3305(14) 0.6301(4) 0.2573(5) 0.0348(13) Uani 0.583(3) 1 d D U P A 1
C10 C 0.3947(18) 0.5517(5) 0.4584(6) 0.0326(15) Uani 0.583(3) 1 d D U P A 1
C15 C 0.357(3) 0.4465(9) 0.8387(11) 0.052(2) Uani 0.583(3) 1 d D U P A 1
H15 H 0.401124 0.411757 0.903769 0.062 Uiso 0.583(3) 1 calc R U P A 1
C24 C 1.3055(17) 0.3132(5) 0.1762(9) 0.0488(16) Uani 0.583(3) 1 d D U P A 1
H24 H 1.394133 0.303894 0.102120 0.059 Uiso 0.583(3) 1 calc R U P A 1
C5 C 0.1943(16) 0.7270(5) 0.0681(7) 0.0473(16) Uani 0.583(3) 1 d D U P A 1
H5 H 0.144234 0.761519 0.003336 0.057 Uiso 0.583(3) 1 calc R U P A 1
C27 C 0.7782(10) 0.4529(4) 0.3388(6) 0.0342(11) Uani 0.583(3) 1 d D U P A 1
C1 C 0.6428(12) 0.5182(4) 0.2781(5) 0.0359(11) Uani 0.583(3) 1 d D U P A 1
C26 C 0.9864(10) 0.3908(3) 0.2992(7) 0.0355(11) Uani 0.583(3) 1 d D U P A 1
C23 C 1.370(4) 0.2623(11) 0.2729(12) 0.053(2) Uani 0.583(3) 1 d D U P A 1
H23 H 1.500937 0.218174 0.263439 0.063 Uiso 0.583(3) 1 calc R U P A 1
C4 C 0.3909(15) 0.6654(4) 0.0492(8) 0.0443(15) Uani 0.583(3) 1 d D U P A 1
H4 H 0.474537 0.656888 -0.026018 0.053 Uiso 0.583(3) 1 calc R U P A 1
C3 C 0.462(2) 0.6155(6) 0.1474(7) 0.0450(17) Uani 0.583(3) 1 d D U P A 1
C18 C 0.5296(13) 0.4869(4) 0.5184(4) 0.0330(11) Uani 0.583(3) 1 d D U P A 1
C16 C 0.4948(17) 0.4311(5) 0.7331(7) 0.0459(15) Uani 0.583(3) 1 d D U P A 1
H16 H 0.627340 0.387398 0.724287 0.055 Uiso 0.583(3) 1 calc R U P A 1
C17 C 0.4256(12) 0.4844(4) 0.6410(5) 0.0360(10) Uani 0.583(3) 1 d D U P A 1
C19 C 0.7223(11) 0.4381(3) 0.4574(7) 0.0337(12) Uani 0.583(3) 1 d D U P A 1
C14 C 0.158(2) 0.5086(6) 0.8571(11) 0.053(2) Uani 0.583(3) 1 d D U P A 1
H14 H 0.069217 0.515208 0.931733 0.063 Uiso 0.583(3) 1 calc R U P A 1
C21 C 1.0521(11) 0.3396(4) 0.3925(5) 0.0363(12) Uani 0.583(3) 1 d D U P A 1
C7 C 0.1327(13) 0.6922(4) 0.2746(6) 0.0420(13) Uani 0.583(3) 1 d D U P A 1
H7 H 0.046358 0.701146 0.349181 0.050 Uiso 0.583(3) 1 calc R U P A 1
C6 C 0.0662(15) 0.7415(5) 0.1754(8) 0.0511(16) Uani 0.583(3) 1 d D U P A 1
H6 H -0.067974 0.784945 0.182678 0.061 Uiso 0.583(3) 1 calc R U P A 1
C25 C 1.1093(12) 0.3780(4) 0.1887(6) 0.0437(11) Uani 0.583(3) 1 d D U P A 1
H25 H 1.061537 0.412286 0.123484 0.052 Uiso 0.583(3) 1 calc R U P A 1
C22 C 1.249(2) 0.2754(6) 0.3797(11) 0.048(2) Uani 0.583(3) 1 d D U P A 1
H22 H 1.297662 0.241464 0.445246 0.057 Uiso 0.583(3) 1 calc R U P A 1
C12 C 0.2295(16) 0.5486(4) 0.6545(6) 0.0420(13) Uani 0.583(3) 1 d D U P A 1
C13 C 0.0932(15) 0.5610(5) 0.7625(8) 0.0490(16) Uani 0.583(3) 1 d D U P A 1
H13 H -0.041148 0.604234 0.771544 0.059 Uiso 0.583(3) 1 calc R U P A 1
C20 C 0.8908(8) 0.3644(2) 0.5010(4) 0.0395(9) Uani 0.583(3) 1 d D U P A 1
H20A H 1.022167 0.379606 0.566419 0.047 Uiso 0.583(3) 1 calc R U P A 1
H20B H 0.762879 0.319757 0.527784 0.047 Uiso 0.583(3) 1 calc R U P A 1
C11 C 0.1917(8) 0.5946(2) 0.5413(4) 0.0389(9) Uani 0.583(3) 1 d D U P A 1
H11A H 0.243212 0.653273 0.551041 0.047 Uiso 0.583(3) 1 calc R U P A 1
H11B H -0.007553 0.590760 0.512000 0.047 Uiso 0.583(3) 1 calc R U P A 1
C2 C 0.6652(8) 0.5452(3) 0.1528(4) 0.0411(9) Uani 0.583(3) 1 d D U P A 1
H2A H 0.607417 0.500740 0.097731 0.049 Uiso 0.583(3) 1 calc R U P A 1
H2B H 0.861753 0.562952 0.134029 0.049 Uiso 0.583(3) 1 calc R U P A 1
C2X C 0.8781(13) 0.4541(4) 0.1965(5) 0.0491(14) Uani 0.417(3) 1 d D U P A 2
H2XA H 1.009310 0.496826 0.166251 0.059 Uiso 0.417(3) 1 calc R U P A 2
H2XB H 0.750160 0.436163 0.131313 0.059 Uiso 0.417(3) 1 calc R U P A 2
C27X C 0.514(2) 0.5515(6) 0.3130(8) 0.0331(19) Uani 0.417(3) 1 d D U P A 2
C26X C 0.403(2) 0.6115(6) 0.2270(9) 0.0399(18) Uani 0.417(3) 1 d D U P A 2
C1X C 0.7117(19) 0.4856(6) 0.2974(8) 0.0397(18) Uani 0.417(3) 1 d D U P A 2
C19X C 0.385(3) 0.5665(7) 0.4210(10) 0.0338(19) Uani 0.417(3) 1 d D U P A 2
C21X C 0.210(2) 0.6614(6) 0.2832(8) 0.0416(18) Uani 0.417(3) 1 d D U P A 2
C25X C 0.456(4) 0.6231(10) 0.1088(10) 0.052(2) Uani 0.417(3) 1 d D U P A 2
H25X H 0.586630 0.588847 0.068008 0.062 Uiso 0.417(3) 1 calc R U P A 2
C9X C 0.7729(14) 0.4368(5) 0.3974(10) 0.0328(16) Uani 0.417(3) 1 d D U P A 2
C18X C 0.4455(17) 0.5169(5) 0.5169(8) 0.0320(14) Uani 0.417(3) 1 d D U P A 2
C20X C 0.1792(13) 0.6375(3) 0.4100(5) 0.0400(12) Uani 0.417(3) 1 d D U P A 2
H20C H -0.018501 0.620127 0.427386 0.048 Uiso 0.417(3) 1 calc R U P A 2
H20D H 0.233389 0.683259 0.463423 0.048 Uiso 0.417(3) 1 calc R U P A 2
C22X C 0.064(3) 0.7250(7) 0.2236(10) 0.055(2) Uani 0.417(3) 1 d D U P A 2
H22X H -0.070072 0.758048 0.264407 0.066 Uiso 0.417(3) 1 calc R U P A 2
C24X C 0.309(3) 0.6883(9) 0.0490(12) 0.059(3) Uani 0.417(3) 1 d D U P A 2
H24X H 0.344307 0.696763 -0.032703 0.071 Uiso 0.417(3) 1 calc R U P A 2
C8X C 0.9793(16) 0.3730(5) 0.3662(9) 0.0364(15) Uani 0.417(3) 1 d D U P A 2
C10X C 0.6396(17) 0.4528(5) 0.5070(7) 0.0357(16) Uani 0.417(3) 1 d D U P A 2
C3X C 1.0399(17) 0.3835(5) 0.2460(11) 0.0447(18) Uani 0.417(3) 1 d D U P A 2
C17X C 0.336(2) 0.5188(6) 0.6377(6) 0.0343(15) Uani 0.417(3) 1 d D U P A 2
C23X C 0.118(3) 0.7390(8) 0.1048(11) 0.057(3) Uani 0.417(3) 1 d D U P A 2
H23X H 0.025604 0.782416 0.063266 0.068 Uiso 0.417(3) 1 calc R U P A 2
C7X C 1.1089(17) 0.3098(5) 0.4312(8) 0.0448(17) Uani 0.417(3) 1 d D U P A 2
H7X H 1.071097 0.302851 0.512978 0.054 Uiso 0.417(3) 1 calc R U P A 2
C11X C 0.6602(11) 0.4062(4) 0.6239(5) 0.0402(12) Uani 0.417(3) 1 d D U P A 2
H11C H 0.598153 0.348324 0.614500 0.048 Uiso 0.417(3) 1 calc R U P A 2
H11D H 0.857037 0.407298 0.656261 0.048 Uiso 0.417(3) 1 calc R U P A 2
C4X C 1.234(2) 0.3308(8) 0.1889(12) 0.052(2) Uani 0.417(3) 1 d D U P A 2
H4X H 1.275285 0.338050 0.107443 0.062 Uiso 0.417(3) 1 calc R U P A 2
C12X C 0.457(2) 0.4539(6) 0.7017(10) 0.041(2) Uani 0.417(3) 1 d D U P A 2
C16X C 0.1428(18) 0.5703(5) 0.6968(10) 0.0418(17) Uani 0.417(3) 1 d D U P A 2
H16X H 0.057052 0.615574 0.657167 0.050 Uiso 0.417(3) 1 calc R U P A 2
C6X C 1.296(4) 0.2572(10) 0.3718(17) 0.056(3) Uani 0.417(3) 1 d D U P A 2
H6X H 1.381411 0.212480 0.413175 0.067 Uiso 0.417(3) 1 calc R U P A 2
C5X C 1.360(7) 0.2695(17) 0.2519(17) 0.053(3) Uani 0.417(3) 1 d D U P A 2
H5X H 1.494103 0.234498 0.214375 0.064 Uiso 0.417(3) 1 calc R U P A 2
C13X C 0.396(5) 0.4347(14) 0.8203(17) 0.055(3) Uani 0.417(3) 1 d D U P A 2
H13X H 0.477906 0.389359 0.860960 0.066 Uiso 0.417(3) 1 calc R U P A 2
C15X C 0.080(3) 0.5538(8) 0.8133(9) 0.048(2) Uani 0.417(3) 1 d D U P A 2
H15X H -0.050873 0.587736 0.854613 0.058 Uiso 0.417(3) 1 calc R U P A 2
C14X C 0.208(4) 0.4871(10) 0.8706(18) 0.054(3) Uani 0.417(3) 1 d D U P A 2
H14X H 0.160429 0.477861 0.950999 0.065 Uiso 0.417(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C9 C8 1.476(8) . ?
C9 C10 1.397(9) . ?
C9 C1 1.406(7) . ?
C8 C3 1.412(10) . ?
C8 C7 1.386(7) . ?
C10 C18 1.401(8) . ?
C10 C11 1.511(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(13) . ?
C15 C14 1.389(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.403(14) . ?
C24 C25 1.406(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(8) . ?
C5 C6 1.379(9) . ?
C27 C1 1.413(8) . ?
C27 C26 1.476(8) . ?
C27 C19 1.390(7) . ?
C1 C2 1.488(7) . ?
C26 C21 1.377(9) . ?
C26 C25 1.395(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.355(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.412(10) . ?
C3 C2 1.490(10) . ?
C18 C17 1.475(7) . ?
C18 C19 1.390(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(8) . ?
C17 C12 1.400(8) . ?
C19 C20 1.516(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.400(12) . ?
C21 C22 1.403(10) . ?
C21 C20 1.501(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.410(8) . ?
C6 H6 0.9500 . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C12 C13 1.397(9) . ?
C12 C11 1.492(7) . ?
C13 H13 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2X H2XA 0.9900 . ?
C2X H2XB 0.9900 . ?
C2X C1X 1.479(10) . ?
C2X C3X 1.484(11) . ?
C27X C26X 1.470(11) . ?
C27X C1X 1.428(12) . ?
C27X C19X 1.389(12) . ?
C26X C21X 1.374(12) . ?
C26X C25X 1.375(12) . ?
C1X C9X 1.409(11) . ?
C19X C18X 1.378(10) . ?
C19X C20X 1.510(12) . ?
C21X C20X 1.493(11) . ?
C21X C22X 1.409(13) . ?
C25X H25X 0.9500 . ?
C25X C24X 1.432(16) . ?
C9X C8X 1.464(11) . ?
C9X C10X 1.416(11) . ?
C18X C10X 1.388(10) . ?
C18X C17X 1.463(11) . ?
C20X H20C 0.9900 . ?
C20X H20D 0.9900 . ?
C22X H22X 0.9500 . ?
C22X C23X 1.388(13) . ?
C24X H24X 0.9500 . ?
C24X C23X 1.374(15) . ?
C8X C3X 1.402(12) . ?
C8X C7X 1.398(11) . ?
C10X C11X 1.527(10) . ?
C3X C4X 1.409(12) . ?
C17X C12X 1.397(11) . ?
C17X C16X 1.407(12) . ?
C23X H23X 0.9500 . ?
C7X H7X 0.9500 . ?
C7X C6X 1.403(14) . ?
C11X H11C 0.9900 . ?
C11X H11D 0.9900 . ?
C11X C12X 1.516(11) . ?
C4X H4X 0.9500 . ?
C4X C5X 1.36(2) . ?
C12X C13X 1.409(19) . ?
C16X H16X 0.9500 . ?
C16X C15X 1.379(11) . ?
C6X H6X 0.9500 . ?
C6X C5X 1.40(2) . ?
C5X H5X 0.9500 . ?
C13X H13X 0.9500 . ?
C13X C14X 1.35(2) . ?
C15X H15X 0.9500 . ?
C15X C14X 1.397(15) . ?
C14X H14X 0.9500 . ?

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
C10 C9 C8 131.8(6) . . ?
C10 C9 C1 119.2(7) . . ?
C1 C9 C8 109.0(6) . . ?
C3 C8 C9 105.9(6) . . ?
C7 C8 C9 131.1(7) . . ?
C7 C8 C3 122.9(6) . . ?
C9 C10 C18 121.7(7) . . ?
C9 C10 C11 128.9(7) . . ?
C18 C10 C11 109.4(6) . . ?
C16 C15 H15 117.3 . . ?
C16 C15 C14 125.4(14) . . ?
C14 C15 H15 117.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(10) . . ?
C25 C24 H24 120.0 . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C6 C5 C4 123.8(8) . . ?
C1 C27 C26 131.5(7) . . ?
C19 C27 C1 120.8(5) . . ?
C19 C27 C26 107.8(7) . . ?
C9 C1 C27 118.9(6) . . ?
C9 C1 C2 110.5(6) . . ?
C27 C1 C2 130.5(6) . . ?
C21 C26 C27 109.0(7) . . ?
C21 C26 C25 120.3(5) . . ?
C25 C26 C27 130.7(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(14) . . ?
C22 C23 H23 119.6 . . ?
C5 C4 H4 121.6 . . ?
C5 C4 C3 116.7(9) . . ?
C3 C4 H4 121.6 . . ?
C8 C3 C2 112.1(6) . . ?
C4 C3 C8 119.6(8) . . ?
C4 C3 C2 128.3(8) . . ?
C10 C18 C17 108.9(7) . . ?
C19 C18 C10 118.8(5) . . ?
C19 C18 C17 132.3(6) . . ?
C15 C16 H16 122.4 . . ?
C15 C16 C17 115.1(10) . . ?
C17 C16 H16 122.4 . . ?
C16 C17 C18 130.1(7) . . ?
C16 C17 C12 122.1(6) . . ?
C12 C17 C18 107.8(6) . . ?
C27 C19 C20 110.4(6) . . ?
C18 C19 C27 120.6(5) . . ?
C18 C19 C20 129.0(6) . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 118.0(12) . . ?
C13 C14 H14 121.0 . . ?
C26 C21 C22 120.9(7) . . ?
C26 C21 C20 110.7(6) . . ?
C22 C21 C20 128.3(8) . . ?
C8 C7 H7 121.8 . . ?
C8 C7 C6 116.5(7) . . ?
C6 C7 H7 121.8 . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25 120.7 . . ?
C23 C22 C21 119.3(11) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C17 C12 C11 110.7(7) . . ?
C13 C12 C17 120.5(6) . . ?
C13 C12 C11 128.8(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 H13 120.6 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
C21 C20 C19 102.1(5) . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
C12 C11 C10 103.3(5) . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C1 C2 C3 102.4(5) . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
H2XA C2X H2XB 108.9 . . ?
C1X C2X H2XA 110.9 . . ?
C1X C2X H2XB 110.9 . . ?
C1X C2X C3X 104.3(8) . . ?
C3X C2X H2XA 110.9 . . ?
C3X C2X H2XB 110.9 . . ?
C1X C27X C26X 130.0(9) . . ?
C19X C27X C26X 108.1(9) . . ?
C19X C27X C1X 121.8(8) . . ?
C21X C26X C27X 108.5(9) . . ?
C21X C26X C25X 119.6(11) . . ?
C25X C26X C27X 131.9(11) . . ?
C27X C1X C2X 134.5(9) . . ?
C9X C1X C2X 108.6(10) . . ?
C9X C1X C27X 116.8(7) . . ?
C27X C19X C20X 110.1(8) . . ?
C18X C19X C27X 120.1(10) . . ?
C18X C19X C20X 129.7(10) . . ?
C26X C21X C20X 111.1(9) . . ?
C26X C21X C22X 122.1(10) . . ?
C22X C21X C20X 126.9(11) . . ?
C26X C25X H25X 121.0 . . ?
C26X C25X C24X 118.1(14) . . ?
C24X C25X H25X 121.0 . . ?
C1X C9X C8X 109.7(10) . . ?
C1X C9X C10X 120.7(8) . . ?
C10X C9X C8X 129.6(9) . . ?
C19X C18X C10X 120.3(10) . . ?
C19X C18X C17X 130.6(10) . . ?
C10X C18X C17X 109.0(9) . . ?
C19X C20X H20C 111.3 . . ?
C19X C20X H20D 111.3 . . ?
C21X C20X C19X 102.2(7) . . ?
C21X C20X H20C 111.3 . . ?
C21X C20X H20D 111.3 . . ?
H20C C20X H20D 109.2 . . ?
C21X C22X H22X 120.2 . . ?
C23X C22X C21X 119.5(12) . . ?
C23X C22X H22X 120.2 . . ?
C25X C24X H24X 118.6 . . ?
C23X C24X C25X 122.7(12) . . ?
C23X C24X H24X 118.6 . . ?
C3X C8X C9X 106.6(9) . . ?
C7X C8X C9X 132.8(10) . . ?
C7X C8X C3X 120.6(8) . . ?
C9X C10X C11X 129.9(8) . . ?
C18X C10X C9X 120.2(8) . . ?
C18X C10X C11X 109.9(8) . . ?
C8X C3X C2X 110.7(9) . . ?
C8X C3X C4X 120.5(9) . . ?
C4X C3X C2X 128.8(11) . . ?
C12X C17X C18X 108.9(10) . . ?
C12X C17X C16X 117.6(7) . . ?
C16X C17X C18X 133.5(9) . . ?
C22X C23X H23X 121.0 . . ?
C24X C23X C22X 118.0(12) . . ?
C24X C23X H23X 121.0 . . ?
C8X C7X H7X 121.0 . . ?
C8X C7X C6X 117.9(11) . . ?
C6X C7X H7X 121.0 . . ?
C10X C11X H11C 111.3 . . ?
C10X C11X H11D 111.3 . . ?
H11C C11X H11D 109.2 . . ?
C12X C11X C10X 102.3(7) . . ?
C12X C11X H11C 111.3 . . ?
C12X C11X H11D 111.3 . . ?
C3X C4X H4X 120.5 . . ?
C5X C4X C3X 119.0(15) . . ?
C5X C4X H4X 120.5 . . ?
C17X C12X C11X 109.9(9) . . ?
C17X C12X C13X 125.1(12) . . ?
C13X C12X C11X 125.0(12) . . ?
C17X C16X H16X 120.6 . . ?
C15X C16X C17X 118.8(10) . . ?
C15X C16X H16X 120.6 . . ?
C7X C6X H6X 119.5 . . ?
C7X C6X C5X 120.9(18) . . ?
C5X C6X H6X 119.5 . . ?
C4X C5X C6X 121(2) . . ?
C4X C5X H5X 119.5 . . ?
C6X C5X H5X 119.5 . . ?
C12X C13X H13X 123.2 . . ?
C14X C13X C12X 113.6(19) . . ?
C14X C13X H13X 123.2 . . ?
C16X C15X H15X 120.0 . . ?
C16X C15X C14X 119.9(15) . . ?
C14X C15X H15X 120.0 . . ?
C13X C14X C15X 124.9(19) . . ?
C13X C14X H14X 117.5 . . ?
C15X C14X H14X 117.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pnna_a
_database_code_depnum_ccdc_archive 'CCDC 2289539'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT905_pnna_a              
;
RESPONSE: 
The K value is abnormal only for weak reflections with
Fc/Fcmax lower than 0.012.
;

_vrf_FORMU01_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;

_vrf_PLAT042_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy.
;

_vrf_CELLZ01_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;

_vrf_PLAT041_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT068_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;

_vrf_PLAT051_pnna_a              
;
RESPONSE: 
In each unit cell, 8 severely disordered THF molecules
were removed by Olex2's solvent mask so they do not include in
the calculation of Mu(calc). But the reported Mu(CIF)
counts these solvent molecules, which causes the discrepancy between these two.
;


_vrf_PLAT933_pnna_a              
;
RESPONSE: 
These reflection were omitted during refinement 
since they are truncated by the beam stop.
;

_vrf_PLAT605_pnna_a              
;
RESPONSE: 
Olex2's solvent mask was applied to remove 8 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;

# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 Na O8, C27 H17, 2(C4H8O])'
_chemical_formula_sum            'C55 H73 Na O10'
_chemical_formula_weight         917.12
_chemical_melting_point          ?
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'
Na Na 0.1353 0.1239 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   16.8733(6)
_cell_length_b                   15.5281(6)
_cell_length_c                   19.2855(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5053.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      60.67
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7892.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        63.783
_diffrn_reflns_theta_max         63.783
_diffrn_reflns_theta_min         3.654
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus light source'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1928
_reflns_number_total             4152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2008)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     622
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.047
_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)+(0.1250P)²+0.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1_3-C1_3 \\sim O1-C1
 with sigma of 0.02
 O1_3-C4_3 \\sim O1-C4
 with sigma of 0.02
 C1_3-C2_3 \\sim C1-C2
 with sigma of 0.02
 C2_3-C3_3 \\sim C2-C3
 with sigma of 0.02
 C3_3-C4_3 \\sim C3-C4
 with sigma of 0.02
 O1_3-C2_3 \\sim O1-C2
 with sigma of 0.04
 O1_3-C3_3 \\sim O1-C3
 with sigma of 0.04
 C1_3-C3_3 \\sim C1-C3
 with sigma of 0.04
 C1_3-C4_3 \\sim C1-C4
 with sigma of 0.04
 C2_3-C4_3 \\sim C2-C4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1_3 \\sim O1 \\sim O3A \\sim O2A \\sim O1_2 \\sim O3_2 \\sim C1_3 \\sim C4_3
\\sim C1 \\sim C4 \\sim C6A \\sim C5A \\sim C4A \\sim C2_2 \\sim C3_2 \\sim
C6_2 \\sim C2_3 \\sim C3_3 \\sim C2 \\sim C3 \\sim C3A \\sim C1_2 \\sim C4_2
\\sim C5_2 \\sim O1A \\sim O2_2 \\sim C2A \\sim C1A \\sim C6_1 \\sim C1_1 \\sim
C2_1 \\sim C9_1 \\sim C3_1 \\sim C5_1 \\sim C7_1 \\sim C8_1 \\sim C13_1 \\sim
C4_1 \\sim C10_1 \\sim C12_1 \\sim C19_1 \\sim C11_1 \\sim C15_1 \\sim C17_1
\\sim C18_1 \\sim C16_1 \\sim C14_1 \\sim C20_1 \\sim C24_1 \\sim C27_1 \\sim
C23_1 \\sim C21_1 \\sim C25_1 \\sim C26_1 \\sim C22_1: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
5. Others
 Sof(O3A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O2A)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(O1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(O2)=Sof(O3)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Fixed Sof: C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) C9(0.5) C10(0.5) C11(0.5)
 C12(0.5) C13(0.5) C16(0.5) H16(0.5) C19(0.5) H19A(0.5) H19B(0.5) C14(0.5)
 C15(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C18(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5)
 C24(0.5) H24(0.5) C17(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C2A(H2AA,
 H2AB), C1A(H1AA,H1AB), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C7(H7A,H7B), C19(H19A,H19B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B), C5(H5A,H5B), C6(H6A,H6B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C20(H20), C21(H21), C22(H22),
 C23(H23), C27(H27), C26(H26), C25(H25), C24(H24)
6.c Fitted hexagon refined as free rotating group:
 C18(C27,C26,C25,C24,C17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.500000 0.500000 0.500000 0.1016(7) Uani 1 2 d S . P . .
O3A O 0.6228(8) 0.4914(7) 0.5870(6) 0.111(3) Uani 0.463(6) 1 d . U P A 2
C6A C 0.6323(9) 0.5660(12) 0.6295(7) 0.119(3) Uani 0.463(6) 1 d . U P A 2
H6AA H 0.684066 0.563545 0.653660 0.142 Uiso 0.463(6) 1 calc R U P A 2
H6AB H 0.589961 0.567734 0.664995 0.142 Uiso 0.463(6) 1 calc R U P A 2
C5A C 0.6281(9) 0.6507(10) 0.5823(8) 0.114(3) Uani 0.463(6) 1 d . U P A 2
H5AA H 0.636698 0.702948 0.610688 0.137 Uiso 0.463(6) 1 calc R U P A 2
H5AB H 0.668809 0.648667 0.545370 0.137 Uiso 0.463(6) 1 calc R U P A 2
O2A O 0.5556(8) 0.6507(8) 0.5550(6) 0.118(2) Uani 0.463(6) 1 d . U P A 2
C4A C 0.5428(9) 0.7327(9) 0.5181(7) 0.116(3) Uani 0.463(6) 1 d . U P A 2
H4AA H 0.549615 0.781769 0.550325 0.139 Uiso 0.463(6) 1 calc R U P A 2
H4AB H 0.581625 0.738792 0.479909 0.139 Uiso 0.463(6) 1 calc R U P A 2
O1A O 0.4539(7) 0.6616(7) 0.4514(5) 0.116(2) Uani 0.463(6) 1 d . U P A 2
C3A C 0.4619(10) 0.7318(9) 0.4903(8) 0.114(3) Uani 0.463(6) 1 d . U P A 2
H3AA H 0.422990 0.730901 0.528724 0.137 Uiso 0.463(6) 1 calc R U P A 2
H3AB H 0.452400 0.783960 0.462016 0.137 Uiso 0.463(6) 1 calc R U P A 2
C2A C 0.3715(10) 0.6556(10) 0.4213(7) 0.118(3) Uani 0.463(6) 1 d . U P A 2
H2AA H 0.332216 0.646394 0.458651 0.142 Uiso 0.463(6) 1 calc R U P A 2
H2AB H 0.357988 0.709568 0.396631 0.142 Uiso 0.463(6) 1 calc R U P A 2
C1A C 0.3707(10) 0.5808(11) 0.3716(8) 0.112(3) Uani 0.463(6) 1 d . U P A 2
H1AA H 0.320659 0.579659 0.344822 0.134 Uiso 0.463(6) 1 calc R U P A 2
H1AB H 0.415749 0.584483 0.338882 0.134 Uiso 0.463(6) 1 calc R U P A 2
O1 O 0.4030(9) 0.4753(7) 0.5851(6) 0.114(2) Uani 0.392(6) 1 d D U P A 2
C1 C 0.4008(10) 0.4281(7) 0.6511(6) 0.107(2) Uani 0.392(6) 1 d D U P A 2
H1A H 0.355196 0.388015 0.652570 0.128 Uiso 0.392(6) 1 calc R U P A 2
H1B H 0.450282 0.394929 0.658149 0.128 Uiso 0.392(6) 1 calc R U P A 2
C2 C 0.3927(13) 0.4953(10) 0.7032(8) 0.113(2) Uani 0.392(6) 1 d D U P A 2
H2A H 0.443539 0.504659 0.727696 0.136 Uiso 0.392(6) 1 calc R U P A 2
H2B H 0.351708 0.479542 0.737726 0.136 Uiso 0.392(6) 1 calc R U P A 2
C3 C 0.3687(11) 0.5748(9) 0.6641(8) 0.121(3) Uani 0.392(6) 1 d D U P A 2
H3A H 0.317047 0.596867 0.680850 0.145 Uiso 0.392(6) 1 calc R U P A 2
H3B H 0.409037 0.620690 0.669038 0.145 Uiso 0.392(6) 1 calc R U P A 2
C4 C 0.3630(11) 0.5454(9) 0.5917(7) 0.125(3) Uani 0.392(6) 1 d D U P A 2
H4A H 0.306825 0.535107 0.579366 0.150 Uiso 0.392(6) 1 calc R U P A 2
H4B H 0.384348 0.590104 0.560229 0.150 Uiso 0.392(6) 1 calc R U P A 2
C1_1 C 0.6632(5) 0.7329(6) 0.7597(6) 0.076(3) Uani 0.5 1 d . U P B -1
C2_1 C 0.6114(9) 0.6763(8) 0.7914(7) 0.080(3) Uani 0.5 1 d . U P B -1
H2_1 H 0.630585 0.628833 0.817562 0.096 Uiso 0.5 1 calc R U P B -1
C3_1 C 0.5289(8) 0.6907(15) 0.7840(11) 0.085(3) Uani 0.5 1 d . U P B -1
H3_1 H 0.492727 0.652344 0.805761 0.102 Uiso 0.5 1 calc R U P B -1
C4_1 C 0.4991(5) 0.7607(13) 0.7451(15) 0.088(3) Uani 0.5 1 d . U P B -1
H4_1 H 0.443636 0.769910 0.741217 0.106 Uiso 0.5 1 calc R U P B -1
C5_1 C 0.5526(11) 0.8163(14) 0.7125(11) 0.085(3) Uani 0.5 1 d . U P B -1
H5_1 H 0.535011 0.863591 0.685288 0.102 Uiso 0.5 1 calc R U P B -1
C6_1 C 0.6328(7) 0.7991(8) 0.7217(6) 0.076(3) Uani 0.5 1 d . U P B -1
C7_1 C 0.6988(4) 0.8524(4) 0.6903(4) 0.0786(17) Uani 0.5 1 d . U P B -1
H7A_1 H 0.695799 0.852677 0.639020 0.094 Uiso 0.5 1 calc R U P B -1
H7B_1 H 0.697487 0.912449 0.707484 0.094 Uiso 0.5 1 calc R U P B -1
C8_1 C 0.7720(6) 0.8055(8) 0.7154(6) 0.071(2) Uani 0.5 1 d . U P B -1
C9_1 C 0.7497(5) 0.7355(7) 0.7570(8) 0.071(3) Uani 0.5 1 d . U P B -1
C10_1 C 0.8508(8) 0.8225(7) 0.7045(5) 0.072(2) Uani 0.5 1 d . U P B -1
C11_1 C 0.9118(6) 0.7710(6) 0.7354(5) 0.076(3) Uani 0.5 1 d . U P B -1
C12_1 C 0.8880(8) 0.7015(7) 0.7786(6) 0.074(3) Uani 0.5 1 d . U P B -1
C13_1 C 0.8068(9) 0.6846(8) 0.7896(7) 0.074(3) Uani 0.5 1 d . U P B -1
C16_1 C 0.9893(5) 0.8025(5) 0.7155(3) 0.0815(18) Uani 0.5 1 d . U P B -1
H16_1 H 1.039585 0.781328 0.729630 0.098 Uiso 0.5 1 calc R U P B -1
C19_1 C 0.7988(5) 0.6103(5) 0.8373(3) 0.0856(18) Uani 0.5 1 d . U P B -1
H19A_1 H 0.768884 0.626557 0.879465 0.103 Uiso 0.5 1 calc R U P B -1
H19B_1 H 0.771417 0.561706 0.814266 0.103 Uiso 0.5 1 calc R U P B -1
C14_1 C 0.9729(7) 0.8731(8) 0.6694(6) 0.086(2) Uani 0.5 1 d . U P B -1
C15_1 C 0.8916(7) 0.8888(7) 0.6618(6) 0.074(2) Uani 0.5 1 d . U P B -1
C20_1 C 0.8623(6) 0.9507(7) 0.6179(5) 0.082(2) Uani 0.5 1 d . U P B -1
H20_1 H 0.806949 0.959175 0.612352 0.099 Uiso 0.5 1 calc R U P B -1
C21_1 C 0.9179(7) 1.0012(8) 0.5814(6) 0.089(3) Uani 0.5 1 d . U P B -1
H21_1 H 0.900235 1.045718 0.551419 0.107 Uiso 0.5 1 calc R U P B -1
C22_1 C 0.9988(9) 0.9857(10) 0.5894(9) 0.104(4) Uani 0.5 1 d . U P B -1
H22_1 H 1.035472 1.019253 0.563491 0.125 Uiso 0.5 1 calc R U P B -1
C23_1 C 1.0268(9) 0.9244(11) 0.6330(9) 0.107(3) Uani 0.5 1 d . U P B -1
H23_1 H 1.082211 0.916445 0.638726 0.128 Uiso 0.5 1 calc R U P B -1
C18_1 C 0.8804(5) 0.5875(7) 0.8544(5) 0.090(3) Uani 0.5 1 d G U P B -1
C27_1 C 0.9087(7) 0.5229(6) 0.8977(5) 0.099(3) Uani 0.5 1 d G U P B -1
H27_1 H 0.872517 0.486215 0.921265 0.119 Uiso 0.5 1 calc R U P B -1
C26_1 C 0.9898(7) 0.5119(7) 0.9066(6) 0.105(4) Uani 0.5 1 d G U P B -1
H26_1 H 1.009088 0.467696 0.936165 0.126 Uiso 0.5 1 calc R U P B -1
C25_1 C 1.0427(5) 0.5655(8) 0.8721(7) 0.100(4) Uani 0.5 1 d G U P B -1
H25_1 H 1.098137 0.558002 0.878157 0.120 Uiso 0.5 1 calc R U P B -1
C24_1 C 1.0145(6) 0.6302(5) 0.8288(4) 0.093(3) Uani 0.5 1 d G U P B -1
H24_1 H 1.050617 0.666828 0.805250 0.111 Uiso 0.5 1 calc R U P B -1
C17_1 C 0.9333(6) 0.6412(5) 0.8199(4) 0.084(2) Uani 0.5 1 d G U P B -1
O1_2 O 0.4268(5) 0.6312(6) 0.4292(4) 0.108(2) Uani 0.537(6) 1 d . U P A 1
C1_2 C 0.3661(7) 0.5237(10) 0.3612(6) 0.120(3) Uani 0.537(6) 1 d . U P A 1
H1A_2 H 0.318683 0.509255 0.333323 0.143 Uiso 0.537(6) 1 calc R U P A 1
H1B_2 H 0.412426 0.525034 0.329736 0.143 Uiso 0.537(6) 1 calc R U P A 1
C2_2 C 0.3553(8) 0.6108(9) 0.3936(7) 0.113(3) Uani 0.537(6) 1 d . U P A 1
H2A_2 H 0.344312 0.654433 0.357417 0.136 Uiso 0.537(6) 1 calc R U P A 1
H2B_2 H 0.310244 0.609853 0.426465 0.136 Uiso 0.537(6) 1 calc R U P A 1
C3_2 C 0.4244(8) 0.7101(8) 0.4576(7) 0.117(2) Uani 0.537(6) 1 d . U P A 1
H3A_2 H 0.383722 0.711643 0.494580 0.140 Uiso 0.537(6) 1 calc R U P A 1
H3B_2 H 0.409969 0.753074 0.421928 0.140 Uiso 0.537(6) 1 calc R U P A 1
C4_2 C 0.5062(8) 0.7323(8) 0.4885(7) 0.115(2) Uani 0.537(6) 1 d . U P A 1
H4A_2 H 0.545115 0.739353 0.450478 0.137 Uiso 0.537(6) 1 calc R U P A 1
H4B_2 H 0.502781 0.787443 0.513987 0.137 Uiso 0.537(6) 1 calc R U P A 1
C5_2 C 0.6020(9) 0.6876(8) 0.5557(6) 0.116(2) Uani 0.537(6) 1 d . U P A 1
H5A_2 H 0.602373 0.746134 0.576033 0.140 Uiso 0.537(6) 1 calc R U P A 1
H5B_2 H 0.640903 0.686300 0.517241 0.140 Uiso 0.537(6) 1 calc R U P A 1
C6_2 C 0.6264(8) 0.6191(9) 0.6131(7) 0.117(3) Uani 0.537(6) 1 d . U P A 1
H6A_2 H 0.681081 0.631145 0.628940 0.141 Uiso 0.537(6) 1 calc R U P A 1
H6B_2 H 0.590604 0.624892 0.653492 0.141 Uiso 0.537(6) 1 calc R U P A 1
O2_2 O 0.5308(6) 0.6699(7) 0.5316(5) 0.117(2) Uani 0.537(6) 1 d . U P A 1
O3_2 O 0.6225(6) 0.5387(6) 0.5888(6) 0.111(2) Uani 0.537(6) 1 d . U P A 1
O1_3 O 0.4139(5) 0.5114(4) 0.5914(4) 0.1123(18) Uani 0.608(6) 1 d D U P A 1
C1_3 C 0.3695(7) 0.4348(6) 0.6142(5) 0.126(2) Uani 0.608(6) 1 d D U P A 1
H1A_3 H 0.318585 0.430868 0.588892 0.151 Uiso 0.608(6) 1 calc R U P A 1
H1B_3 H 0.400538 0.381978 0.604620 0.151 Uiso 0.608(6) 1 calc R U P A 1
C2_3 C 0.3551(6) 0.4430(6) 0.6882(4) 0.120(2) Uani 0.608(6) 1 d D U P A 1
H2A_3 H 0.384810 0.398731 0.714413 0.144 Uiso 0.608(6) 1 calc R U P A 1
H2B_3 H 0.297971 0.437208 0.698712 0.144 Uiso 0.608(6) 1 calc R U P A 1
C3_3 C 0.3838(8) 0.5304(6) 0.7055(5) 0.117(2) Uani 0.608(6) 1 d D U P A 1
H3A_3 H 0.434408 0.527463 0.731427 0.140 Uiso 0.608(6) 1 calc R U P A 1
H3B_3 H 0.344357 0.561596 0.733994 0.140 Uiso 0.608(6) 1 calc R U P A 1
C4_3 C 0.3955(6) 0.5747(5) 0.6366(4) 0.1045(19) Uani 0.608(6) 1 d D U P A 1
H4A_3 H 0.346400 0.604673 0.622152 0.125 Uiso 0.608(6) 1 calc R U P A 1
H4B_3 H 0.438989 0.617401 0.639455 0.125 Uiso 0.608(6) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Na1 O3A 2.670(12) . ?
Na1 O3A 2.670(12) 5_666 ?
Na1 O2A 2.735(13) 5_666 ?
Na1 O2A 2.735(13) . ?
Na1 O1 2.350(12) 5_666 ?
Na1 O1 2.350(12) . ?
Na1 O1_2 2.746(8) . ?
Na1 O1_2 2.746(8) 5_666 ?
Na1 O3_2 2.751(11) . ?
Na1 O3_2 2.751(11) 5_666 ?
Na1 O1_3 2.291(7) 5_666 ?
Na1 O1_3 2.291(7) . ?
O3A C6A 1.428(18) . ?
O3A C1A 1.381(18) 5_666 ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.60(2) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A O2A 1.333(17) . ?
O2A C4A 1.474(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.47(2) . ?
O1A C3A 1.330(17) . ?
O1A C2A 1.510(19) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.51(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O1 C1 1.470(12) . ?
O1 C4 1.287(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.456(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.473(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1_1 C2_1 1.383(12) . ?
C1_1 C6_1 1.364(15) . ?
C1_1 C9_1 1.460(11) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.416(19) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.41(3) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.40(2) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.39(2) . ?
C6_1 C7_1 1.514(14) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.513(14) . ?
C8_1 C9_1 1.402(19) . ?
C8_1 C10_1 1.372(14) . ?
C9_1 C13_1 1.396(16) . ?
C10_1 C11_1 1.433(15) . ?
C10_1 C15_1 1.487(15) . ?
C11_1 C12_1 1.421(16) . ?
C11_1 C16_1 1.448(13) . ?
C12_1 C13_1 1.412(16) . ?
C12_1 C17_1 1.449(13) . ?
C13_1 C19_1 1.482(14) . ?
C16_1 H16_1 0.9500 . ?
C16_1 C14_1 1.438(14) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C18_1 1.460(11) . ?
C14_1 C15_1 1.402(16) . ?
C14_1 C23_1 1.398(17) . ?
C15_1 C20_1 1.372(14) . ?
C20_1 H20_1 0.9500 . ?
C20_1 C21_1 1.411(14) . ?
C21_1 H21_1 0.9500 . ?
C21_1 C22_1 1.395(16) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.354(16) . ?
C23_1 H23_1 0.9500 . ?
C18_1 C27_1 1.3900 . ?
C18_1 C17_1 1.3900 . ?
C27_1 H27_1 0.9500 . ?
C27_1 C26_1 1.3900 . ?
C26_1 H26_1 0.9500 . ?
C26_1 C25_1 1.3900 . ?
C25_1 H25_1 0.9500 . ?
C25_1 C24_1 1.3900 . ?
C24_1 H24_1 0.9500 . ?
C24_1 C17_1 1.3900 . ?
O1_2 C2_2 1.424(15) . ?
O1_2 C3_2 1.343(17) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.501(17) . ?
C1_2 O3_2 1.380(16) 5_666 ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.541(17) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C4_2 O2_2 1.343(14) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C5_2 C6_2 1.589(17) . ?
C5_2 O2_2 1.317(16) . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C6_2 O3_2 1.335(13) . ?
O1_3 C1_3 1.472(10) . ?
O1_3 C4_3 1.351(10) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C2_3 1.453(12) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C2_3 C3_3 1.479(13) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.509(11) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?

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
O3A Na1 O2A 62.2(3) . . ?
O3A Na1 O2A 117.8(3) 5_666 . ?
O1 Na1 O3A 84.6(4) 5_666 . ?
O1 Na1 O3A 95.4(4) . . ?
O1 Na1 O2A 83.8(4) 5_666 . ?
O1 Na1 O2A 96.2(4) . . ?
O1 Na1 O1 180.0 5_666 . ?
O1_2 Na1 O1_2 180.0 5_666 . ?
O1_2 Na1 O3_2 61.0(3) . 5_666 ?
O1_2 Na1 O3_2 119.0(3) . . ?
O1_2 Na1 O3_2 61.0(3) 5_666 . ?
O1_2 Na1 O3_2 119.0(3) 5_666 5_666 ?
O3_2 Na1 O3_2 180.0(4) 5_666 . ?
O1_3 Na1 O3A 89.3(4) . 5_666 ?
O1_3 Na1 O3A 90.7(4) 5_666 5_666 ?
O1_3 Na1 O2A 98.4(3) . 5_666 ?
O1_3 Na1 O2A 81.6(3) 5_666 5_666 ?
O1_3 Na1 O1 14.8(3) 5_666 5_666 ?
O1_3 Na1 O1 165.2(3) . 5_666 ?
O1_3 Na1 O1_2 92.3(3) . . ?
O1_3 Na1 O1_2 92.3(3) 5_666 5_666 ?
O1_3 Na1 O1_2 87.7(3) . 5_666 ?
O1_3 Na1 O1_2 87.7(3) 5_666 . ?
O1_3 Na1 O3_2 91.1(3) 5_666 . ?
O1_3 Na1 O3_2 88.9(3) 5_666 5_666 ?
O1_3 Na1 O3_2 91.1(3) . 5_666 ?
O1_3 Na1 O3_2 88.9(3) . . ?
O1_3 Na1 O1_3 180.0 5_666 . ?
C6A O3A Na1 114.0(9) . . ?
C1A O3A Na1 117.7(10) 5_666 . ?
C1A O3A C6A 108.5(12) 5_666 . ?
O3A C6A H6AA 109.8 . . ?
O3A C6A H6AB 109.8 . . ?
O3A C6A C5A 109.5(11) . . ?
H6AA C6A H6AB 108.2 . . ?
C5A C6A H6AA 109.8 . . ?
C5A C6A H6AB 109.8 . . ?
C6A C5A H5AA 110.6 . . ?
C6A C5A H5AB 110.6 . . ?
H5AA C5A H5AB 108.8 . . ?
O2A C5A C6A 105.5(12) . . ?
O2A C5A H5AA 110.6 . . ?
O2A C5A H5AB 110.6 . . ?
C5A O2A Na1 117.9(9) . . ?
C5A O2A C4A 109.0(13) . . ?
C4A O2A Na1 120.1(8) . . ?
O2A C4A H4AA 110.2 . . ?
O2A C4A H4AB 110.2 . . ?
H4AA C4A H4AB 108.5 . . ?
C3A C4A O2A 107.7(12) . . ?
C3A C4A H4AA 110.2 . . ?
C3A C4A H4AB 110.2 . . ?
C3A O1A Na1 121.3(9) . . ?
C3A O1A C2A 111.1(13) . . ?
C2A O1A Na1 109.3(7) . . ?
C4A C3A H3AA 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
O1A C3A C4A 107.9(13) . . ?
O1A C3A H3AA 110.1 . . ?
O1A C3A H3AB 110.1 . . ?
H3AA C3A H3AB 108.4 . . ?
O1A C2A H2AA 110.2 . . ?
O1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
C1A C2A O1A 107.5(11) . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
O3A C1A C2A 105.0(11) 5_666 . ?
O3A C1A H1AA 110.8 5_666 . ?
O3A C1A H1AB 110.8 5_666 . ?
C2A C1A H1AA 110.8 . . ?
C2A C1A H1AB 110.8 . . ?
H1AA C1A H1AB 108.8 . . ?
C1 O1 Na1 134.7(11) . . ?
C4 O1 Na1 107.3(9) . . ?
C4 O1 C1 108.9(10) . . ?
O1 C1 H1A 111.0 . . ?
O1 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 O1 104.0(9) . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C1 C2 C3 105.6(12) . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.8(12) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
Na1 C4 H4A 124.0 . . ?
Na1 C4 H4B 61.4 . . ?
O1 C4 Na1 48.5(7) . . ?
O1 C4 C3 108.8(12) . . ?
O1 C4 H4A 109.9 . . ?
O1 C4 H4B 109.9 . . ?
C3 C4 Na1 125.6(12) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C2_1 C1_1 C9_1 131.8(11) . . ?
C6_1 C1_1 C2_1 118.6(9) . . ?
C6_1 C1_1 C9_1 109.6(8) . . ?
C1_1 C2_1 H2_1 120.8 . . ?
C1_1 C2_1 C3_1 118.5(15) . . ?
C3_1 C2_1 H2_1 120.8 . . ?
C2_1 C3_1 H3_1 119.2 . . ?
C4_1 C3_1 C2_1 121.6(17) . . ?
C4_1 C3_1 H3_1 119.2 . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C5_1 C4_1 C3_1 119.0(8) . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 H5_1 121.5 . . ?
C6_1 C5_1 C4_1 116.9(16) . . ?
C6_1 C5_1 H5_1 121.5 . . ?
C1_1 C6_1 C5_1 125.4(13) . . ?
C1_1 C6_1 C7_1 110.5(9) . . ?
C5_1 C6_1 C7_1 124.1(12) . . ?
C6_1 C7_1 H7A_1 111.3 . . ?
C6_1 C7_1 H7B_1 111.3 . . ?
H7A_1 C7_1 H7B_1 109.2 . . ?
C8_1 C7_1 C6_1 102.1(8) . . ?
C8_1 C7_1 H7A_1 111.3 . . ?
C8_1 C7_1 H7B_1 111.3 . . ?
C9_1 C8_1 C7_1 109.7(8) . . ?
C10_1 C8_1 C7_1 130.5(13) . . ?
C10_1 C8_1 C9_1 119.8(12) . . ?
C8_1 C9_1 C1_1 108.1(9) . . ?
C13_1 C9_1 C1_1 131.1(10) . . ?
C13_1 C9_1 C8_1 120.8(9) . . ?
C8_1 C10_1 C11_1 121.7(12) . . ?
C8_1 C10_1 C15_1 131.8(13) . . ?
C11_1 C10_1 C15_1 106.5(11) . . ?
C10_1 C11_1 C16_1 110.5(9) . . ?
C12_1 C11_1 C10_1 117.7(12) . . ?
C12_1 C11_1 C16_1 131.8(9) . . ?
C11_1 C12_1 C17_1 131.7(12) . . ?
C13_1 C12_1 C11_1 120.3(12) . . ?
C13_1 C12_1 C17_1 108.0(12) . . ?
C9_1 C13_1 C12_1 119.8(10) . . ?
C9_1 C13_1 C19_1 131.2(12) . . ?
C12_1 C13_1 C19_1 109.1(12) . . ?
C11_1 C16_1 H16_1 127.8 . . ?
C14_1 C16_1 C11_1 104.4(8) . . ?
C14_1 C16_1 H16_1 127.8 . . ?
C13_1 C19_1 H19A_1 110.9 . . ?
C13_1 C19_1 H19B_1 110.9 . . ?
H19A_1 C19_1 H19B_1 109.0 . . ?
C18_1 C19_1 C13_1 104.1(9) . . ?
C18_1 C19_1 H19A_1 110.9 . . ?
C18_1 C19_1 H19B_1 110.9 . . ?
C15_1 C14_1 C16_1 112.6(11) . . ?
C23_1 C14_1 C16_1 128.3(12) . . ?
C23_1 C14_1 C15_1 119.0(10) . . ?
C14_1 C15_1 C10_1 106.0(12) . . ?
C20_1 C15_1 C10_1 131.3(13) . . ?
C20_1 C15_1 C14_1 122.5(11) . . ?
C15_1 C20_1 H20_1 121.4 . . ?
C15_1 C20_1 C21_1 117.3(11) . . ?
C21_1 C20_1 H20_1 121.4 . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C22_1 C21_1 C20_1 120.0(11) . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C21_1 C22_1 H22_1 119.0 . . ?
C23_1 C22_1 C21_1 122.0(12) . . ?
C23_1 C22_1 H22_1 119.0 . . ?
C14_1 C23_1 H23_1 120.5 . . ?
C22_1 C23_1 C14_1 119.1(12) . . ?
C22_1 C23_1 H23_1 120.5 . . ?
C27_1 C18_1 C19_1 129.3(8) . . ?
C27_1 C18_1 C17_1 120.0 . . ?
C17_1 C18_1 C19_1 110.7(8) . . ?
C18_1 C27_1 H27_1 120.0 . . ?
C18_1 C27_1 C26_1 120.0 . . ?
C26_1 C27_1 H27_1 120.0 . . ?
C27_1 C26_1 H26_1 120.0 . . ?
C25_1 C26_1 C27_1 120.0 . . ?
C25_1 C26_1 H26_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C24_1 C25_1 C26_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 C17_1 120.0 . . ?
C17_1 C24_1 H24_1 120.0 . . ?
C18_1 C17_1 C12_1 108.2(9) . . ?
C24_1 C17_1 C12_1 131.8(9) . . ?
C24_1 C17_1 C18_1 120.0 . . ?
C2_2 O1_2 Na1 117.1(7) . . ?
C3_2 O1_2 Na1 119.1(7) . . ?
C3_2 O1_2 C2_2 112.0(10) . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?
C2_2 C1_2 H1A_2 109.4 . . ?
C2_2 C1_2 H1B_2 109.4 . . ?
O3_2 C1_2 H1A_2 109.4 5_666 . ?
O3_2 C1_2 H1B_2 109.4 5_666 . ?
O3_2 C1_2 C2_2 111.1(10) 5_666 . ?
O1_2 C2_2 C1_2 107.3(10) . . ?
O1_2 C2_2 H2A_2 110.3 . . ?
O1_2 C2_2 H2B_2 110.3 . . ?
C1_2 C2_2 H2A_2 110.3 . . ?
C1_2 C2_2 H2B_2 110.3 . . ?
H2A_2 C2_2 H2B_2 108.5 . . ?
O1_2 C3_2 H3A_2 109.8 . . ?
O1_2 C3_2 H3B_2 109.8 . . ?
O1_2 C3_2 C4_2 109.6(10) . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
C4_2 C3_2 H3A_2 109.8 . . ?
C4_2 C3_2 H3B_2 109.8 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
O2_2 C4_2 C3_2 110.8(10) . . ?
O2_2 C4_2 H4A_2 109.5 . . ?
O2_2 C4_2 H4B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 108.2 . . ?
C6_2 C5_2 H5A_2 109.7 . . ?
C6_2 C5_2 H5B_2 109.7 . . ?
O2_2 C5_2 H5A_2 109.7 . . ?
O2_2 C5_2 H5B_2 109.7 . . ?
O2_2 C5_2 C6_2 110.0(10) . . ?
C5_2 C6_2 H6A_2 109.3 . . ?
C5_2 C6_2 H6B_2 109.3 . . ?
H6A_2 C6_2 H6B_2 107.9 . . ?
O3_2 C6_2 C5_2 111.7(10) . . ?
O3_2 C6_2 H6A_2 109.3 . . ?
O3_2 C6_2 H6B_2 109.3 . . ?
C4_2 O2_2 Na1 119.6(8) . . ?
C5_2 O2_2 Na1 116.7(8) . . ?
C5_2 O2_2 C4_2 110.5(11) . . ?
C1_2 O3_2 Na1 112.7(7) 5_666 . ?
C6_2 O3_2 Na1 117.4(8) . . ?
C6_2 O3_2 C1_2 113.9(12) . 5_666 ?
C1_3 O1_3 Na1 119.3(5) . . ?
C4_3 O1_3 Na1 134.3(5) . . ?
C4_3 O1_3 C1_3 106.2(6) . . ?
O1_3 C1_3 H1A_3 110.1 . . ?
O1_3 C1_3 H1B_3 110.1 . . ?
H1A_3 C1_3 H1B_3 108.4 . . ?
C2_3 C1_3 O1_3 107.9(7) . . ?
C2_3 C1_3 H1A_3 110.1 . . ?
C2_3 C1_3 H1B_3 110.1 . . ?
C1_3 C2_3 H2A_3 110.9 . . ?
C1_3 C2_3 H2B_3 110.9 . . ?
C1_3 C2_3 C3_3 104.4(8) . . ?
H2A_3 C2_3 H2B_3 108.9 . . ?
C3_3 C2_3 H2A_3 110.9 . . ?
C3_3 C2_3 H2B_3 110.9 . . ?
C2_3 C3_3 H3A_3 110.7 . . ?
C2_3 C3_3 H3B_3 110.7 . . ?
C2_3 C3_3 C4_3 105.2(8) . . ?
H3A_3 C3_3 H3B_3 108.8 . . ?
C4_3 C3_3 H3A_3 110.7 . . ?
C4_3 C3_3 H3B_3 110.7 . . ?
O1_3 C4_3 C3_3 105.4(7) . . ?
O1_3 C4_3 H4A_3 110.7 . . ?
O1_3 C4_3 H4B_3 110.7 . . ?
C3_3 C4_3 H4A_3 110.7 . . ?
C3_3 C4_3 H4B_3 110.7 . . ?
H4A_3 C4_3 H4B_3 108.8 . . ?

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
Na1 O3A C6A C5A -48.6(12) . . . . ?
Na1 O2A C4A C3A 41.0(13) . . . . ?
Na1 O1A C3A C4A 49.0(14) . . . . ?
Na1 O1A C2A C1A -50.1(10) . . . . ?
Na1 O1 C1 C2 112.2(14) . . . . ?
Na1 O1 C4 C3 -121.4(12) . . . . ?
Na1 O1_2 C2_2 C1_2 -39.9(12) . . . . ?
Na1 O1_2 C3_2 C4_2 44.1(11) . . . . ?
Na1 O1_3 C1_3 C2_3 149.9(7) . . . . ?
Na1 O1_3 C4_3 C3_3 -141.4(9) . . . . ?
O3A C6A C5A O2A 62.5(14) . . . . ?
C6A C5A O2A Na1 -46.0(13) . . . . ?
C6A C5A O2A C4A 172.5(10) . . . . ?
C5A O2A C4A C3A -178.5(11) . . . . ?
O2A C4A C3A O1A -55.4(13) . . . . ?
O1A C2A C1A O3A 69.5(14) . . . 5_666 ?
C3A O1A C2A C1A 173.4(11) . . . . ?
C2A O1A C3A C4A 179.5(10) . . . . ?
C1A O3A C6A C5A 178.0(13) 5_666 . . . ?
O1 C1 C2 C3 15(2) . . . . ?
C1 O1 C4 Na1 152.2(17) . . . . ?
C1 O1 C4 C3 31(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 Na1 -72.0(17) . . . . ?
C2 C3 C4 O1 -20(2) . . . . ?
C4 O1 C1 C2 -29(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 0.8(10) . . . . ?
C1_1 C9_1 C13_1 C12_1 -179.3(13) . . . . ?
C1_1 C9_1 C13_1 C19_1 1(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 1(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.9(9) . . . . ?
C2_1 C1_1 C9_1 C8_1 178.0(13) . . . . ?
C2_1 C1_1 C9_1 C13_1 -5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 1(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -180.0(16) . . . . ?
C5_1 C6_1 C7_1 C8_1 -179.2(14) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1(2) . . . . ?
C6_1 C1_1 C9_1 C8_1 -0.4(14) . . . . ?
C6_1 C1_1 C9_1 C13_1 176.7(15) . . . . ?
C6_1 C7_1 C8_1 C9_1 -1.0(11) . . . . ?
C6_1 C7_1 C8_1 C10_1 -179.9(12) . . . . ?
C7_1 C8_1 C9_1 C1_1 0.9(14) . . . . ?
C7_1 C8_1 C9_1 C13_1 -176.5(11) . . . . ?
C7_1 C8_1 C10_1 C11_1 177.8(10) . . . . ?
C7_1 C8_1 C10_1 C15_1 -4(2) . . . . ?
C8_1 C9_1 C13_1 C12_1 -3(2) . . . . ?
C8_1 C9_1 C13_1 C19_1 177.6(9) . . . . ?
C8_1 C10_1 C11_1 C12_1 -0.5(15) . . . . ?
C8_1 C10_1 C11_1 C16_1 179.9(9) . . . . ?
C8_1 C10_1 C15_1 C14_1 -178.4(12) . . . . ?
C8_1 C10_1 C15_1 C20_1 -3(2) . . . . ?
C9_1 C1_1 C2_1 C3_1 -179.4(15) . . . . ?
C9_1 C1_1 C6_1 C5_1 179.7(15) . . . . ?
C9_1 C1_1 C6_1 C7_1 -0.3(12) . . . . ?
C9_1 C8_1 C10_1 C11_1 -1.0(17) . . . . ?
C9_1 C8_1 C10_1 C15_1 177.5(11) . . . . ?
C9_1 C13_1 C19_1 C18_1 -178.5(13) . . . . ?
C10_1 C8_1 C9_1 C1_1 179.9(11) . . . . ?
C10_1 C8_1 C9_1 C13_1 2(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.4(12) . . . . ?
C10_1 C11_1 C12_1 C17_1 -176.1(11) . . . . ?
C10_1 C11_1 C16_1 C14_1 -2.0(11) . . . . ?
C10_1 C15_1 C20_1 C21_1 -176.3(10) . . . . ?
C11_1 C10_1 C15_1 C14_1 0.2(11) . . . . ?
C11_1 C10_1 C15_1 C20_1 175.2(11) . . . . ?
C11_1 C12_1 C13_1 C9_1 1.0(16) . . . . ?
C11_1 C12_1 C13_1 C19_1 -179.0(7) . . . . ?
C11_1 C12_1 C17_1 C18_1 178.0(8) . . . . ?
C11_1 C12_1 C17_1 C24_1 -2.4(15) . . . . ?
C11_1 C16_1 C14_1 C15_1 2.2(11) . . . . ?
C11_1 C16_1 C14_1 C23_1 -177.4(12) . . . . ?
C12_1 C11_1 C16_1 C14_1 178.5(9) . . . . ?
C12_1 C13_1 C19_1 C18_1 1.6(11) . . . . ?
C13_1 C12_1 C17_1 C18_1 1.1(10) . . . . ?
C13_1 C12_1 C17_1 C24_1 -179.3(9) . . . . ?
C13_1 C19_1 C18_1 C27_1 179.4(8) . . . . ?
C13_1 C19_1 C18_1 C17_1 -1.0(8) . . . . ?
C16_1 C11_1 C12_1 C13_1 179.9(12) . . . . ?
C16_1 C11_1 C12_1 C17_1 3.3(14) . . . . ?
C16_1 C14_1 C15_1 C10_1 -1.5(12) . . . . ?
C16_1 C14_1 C15_1 C20_1 -177.1(9) . . . . ?
C16_1 C14_1 C23_1 C22_1 177.0(11) . . . . ?
C19_1 C18_1 C27_1 C26_1 179.6(10) . . . . ?
C19_1 C18_1 C17_1 C12_1 -0.1(7) . . . . ?
C19_1 C18_1 C17_1 C24_1 -179.7(8) . . . . ?
C14_1 C15_1 C20_1 C21_1 -2.1(15) . . . . ?
C15_1 C10_1 C11_1 C12_1 -179.3(7) . . . . ?
C15_1 C10_1 C11_1 C16_1 1.1(11) . . . . ?
C15_1 C14_1 C23_1 C22_1 -2.5(15) . . . . ?
C15_1 C20_1 C21_1 C22_1 1.6(15) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.7(15) . . . . ?
C21_1 C22_1 C23_1 C14_1 2.2(15) . . . . ?
C23_1 C14_1 C15_1 C10_1 178.1(11) . . . . ?
C23_1 C14_1 C15_1 C20_1 2.5(15) . . . . ?
C18_1 C27_1 C26_1 C25_1 0.0 . . . . ?
C27_1 C18_1 C17_1 C12_1 179.7(8) . . . . ?
C27_1 C18_1 C17_1 C24_1 0.0 . . . . ?
C27_1 C26_1 C25_1 C24_1 0.0 . . . . ?
C26_1 C25_1 C24_1 C17_1 0.0 . . . . ?
C25_1 C24_1 C17_1 C12_1 -179.6(10) . . . . ?
C25_1 C24_1 C17_1 C18_1 0.0 . . . . ?
C17_1 C12_1 C13_1 C9_1 178.4(11) . . . . ?
C17_1 C12_1 C13_1 C19_1 -1.7(12) . . . . ?
C17_1 C18_1 C27_1 C26_1 0.0 . . . . ?
O1_2 C3_2 C4_2 O2_2 -52.9(13) . . . . ?
C2_2 O1_2 C3_2 C4_2 -174.0(9) . . . . ?
C3_2 O1_2 C2_2 C1_2 177.3(9) . . . . ?
C3_2 C4_2 O2_2 Na1 37.6(13) . . . . ?
C3_2 C4_2 O2_2 C5_2 177.5(10) . . . . ?
C5_2 C6_2 O3_2 Na1 -37.9(13) . . . . ?
C5_2 C6_2 O3_2 C1_2 -172.7(11) . . . 5_666 ?
C6_2 C5_2 O2_2 Na1 -45.3(10) . . . . ?
C6_2 C5_2 O2_2 C4_2 173.6(10) . . . . ?
O2_2 C5_2 C6_2 O3_2 55.9(13) . . . . ?
O3_2 C1_2 C2_2 O1_2 62.9(13) 5_666 . . . ?
O1_3 C1_3 C2_3 C3_3 6.5(12) . . . . ?
C1_3 O1_3 C4_3 C3_3 33.6(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 12.9(12) . . . . ?
C2_3 C3_3 C4_3 O1_3 -29.6(12) . . . . ?
C4_3 O1_3 C1_3 C2_3 -26.0(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.675 0.750 541.3 160.8 '4 C4H8O'
2 0.750 -0.114 0.250 541.3 160.8 '4 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20221116_gym_5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2289538'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
# end Validation Reply Form 
#=====================================================================
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H40 Na O8), C27 H16'
_chemical_formula_sum            'C67 H96 Na2 O16'
_chemical_formula_weight         1203.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Na Na 0.1353 0.1239 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6941(2)
_cell_length_b                   21.0294(3)
_cell_length_c                   22.7326(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6546.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3116
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.29
_cell_measurement_theta_min      3.85
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1503 before and 0.0862 after correction.
 
For component 2:
 wR2(int) was 0.1577 before and 0.1017 after correction.
 The Ratio of minimum to maximum transmission is 0.61.

Final HKLF 4 output contains 65738 reflections, Rint = 0.0949
 (27818 with I > 3sig(I), Rint = 0.0701)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27814
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        63.802
_diffrn_reflns_theta_max         63.802
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                4174
_reflns_number_total             10347
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     812
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.1750
_refine_ls_restrained_S_all      1.302
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3973
_refine_ls_wR_factor_ref         0.4689
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(5)
 0.2(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C45-C3
 2.4 with sigma of 0.02
 C3-C01I = C45-C4 = C4-C01I
 1.54 with sigma of 0.02
 C1-C00Y = C2-C1 = C011-C00Y
 1.54 with sigma of 0.02
 C01Y-C01S = C00S-C00J = C014-C013 = C00W-C00P = C00V-C00T = C024-C01F
 1.54 with sigma of 0.02
 O0C-C014 = O0C-C00P = O08-C00W = O08-C00V = O0G-C00T = O0G-C024 = O00I-C01F =
 O00I-C01Y = O0E-C01S = O0E-C00S = O05-C00J = O05-C013
 1.43 with sigma of 0.02
 C01Y-C01F
 2.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O03 \\sim C01I \\sim C3 \\sim C4 \\sim C45: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C63, C00Q, C010, C01L, C019, C025, C012, C020, C01Q, C58, C01K, C02B, C72,
 C01M, C023, C01V, C028, C01R, C01D, C027, C01B, C02A, C01A, C01O, C34, C10, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00K(H00Q,H00R), C00L(H00S,H00T), C1(H1A,H1B), C00N(H00U,
 H00V), C00O(H00W,H00X), C00P(H00C,H00D), C2(H2A,H2B), C00S(H00E,H00F),
 C00T(H00G,H00H), C00U(H00I,H00J), C00V(H00K,H00L), C00W(H00M,H00N), C00X(H00Y,
 H), C00Y(H00O,H00P), C00Z(H00Z,HA), C011(H01A,H01B), C013(H01C,H01D),
 C014(H01E,H01F), C015(H01Q,H01R), C016(H01G,H01H), C017(H01S,H01T), C01C(H01U,
 H01V), C01F(H01I,H01J), C01G(H01W,H01X), C01H(H01Y,HB), C01I(H01Z,HC),
 C01J(H01,HD), C01P(H1,HE), C01S(H01K,H01L), C01T(H2,HF), C01W(H3,HG),
 C01X(H01M,H01N), C01Y(H01O,H01P), C01Z(H4,HH), C020(H02E,H02F), C024(H02A,
 H02B), C026(H02C,H02D), C3(H3A,H3B), C4(H4A,H4B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00), C010(H010), C019(H019), C01O(H5), C10(H10), C76(H76), C63(H63),
 C01Q(H6), C027(H027), C34(H34), C01B(H7), C028(H028), C02A(H02G), C58(H58)
6.c Fitted hexagon refined as free rotating group:
 C01A(C01D,C01O,C10,C76,C63), C01V(C027,C34,C01B,C028,C72)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na -0.2434(3) -0.6226(2) -0.5013(2) 0.0818(13) Uani 1 1 d . . . . .
Na2 Na -0.7607(3) -0.6217(2) 0.00812(19) 0.0793(13) Uani 1 1 d . . . . .
O15 O -0.6295(8) -0.6131(6) 0.0727(5) 0.125(3) Uani 1 1 d . U . . .
O7 O -0.1167(8) -0.6391(5) -0.4359(5) 0.112(3) Uani 1 1 d . U . . .
O5 O -0.1291(7) -0.5711(5) -0.5799(4) 0.096(3) Uani 1 1 d D U . . .
O16 O -0.8868(8) -0.6312(6) -0.0582(4) 0.117(3) Uani 1 1 d . U . . .
O8 O -0.3713(8) -0.5955(7) -0.5646(4) 0.134(4) Uani 1 1 d . U . . .
O1 O -0.3385(8) -0.5528(5) -0.4243(4) 0.106(3) Uani 1 1 d D U . . .
O13 O -0.6658(8) -0.5387(5) -0.0601(5) 0.112(3) Uani 1 1 d . U . . .
O9 O -0.8733(8) -0.5729(5) 0.0927(4) 0.103(3) Uani 1 1 d . U . . .
O10 O -0.8642(8) -0.7040(4) 0.0761(4) 0.097(3) Uani 1 1 d . U . . .
O6 O -0.1990(8) -0.4923(5) -0.4955(5) 0.118(3) Uani 1 1 d D U . . .
O12 O -0.6533(8) -0.6687(6) -0.0746(5) 0.112(3) Uani 1 1 d . U . . .
O4 O -0.1352(9) -0.7026(5) -0.5769(5) 0.114(3) Uani 1 1 d D U . . .
O14 O -0.8095(9) -0.4906(5) 0.0112(6) 0.125(4) Uani 1 1 d . U . . .
O2 O -0.3501(8) -0.6824(5) -0.4261(6) 0.115(3) Uani 1 1 d D U . . .
O11 O -0.7187(10) -0.7518(6) 0.0031(8) 0.143(4) Uani 1 1 d . U . . .
O3 O -0.2958(10) -0.7485(6) -0.5261(9) 0.171(6) Uani 1 1 d D U . . .
C35 C -0.0524(12) -0.6097(8) -0.6036(7) 0.111(5) Uani 1 1 d D U . . .
H00A H -0.004443 -0.620370 -0.572558 0.133 Uiso 1 1 calc R U . . .
H00B H -0.018084 -0.586667 -0.635465 0.133 Uiso 1 1 calc R U . . .
C49 C -0.8919(15) -0.6742(8) 0.1329(6) 0.121(5) Uani 1 1 d . U . . .
H00Q H -0.936221 -0.702271 0.155418 0.145 Uiso 1 1 calc R U . . .
H00R H -0.833261 -0.665328 0.157024 0.145 Uiso 1 1 calc R U . . .
C48 C -0.9406(15) -0.6158(9) 0.1170(7) 0.119(5) Uani 1 1 d . U . . .
H00S H -0.992777 -0.624846 0.088032 0.142 Uiso 1 1 calc R U . . .
H00T H -0.971167 -0.596736 0.152299 0.142 Uiso 1 1 calc R U . . .
C41 C -0.0167(17) -0.6806(10) -0.3614(12) 0.176(8) Uani 1 1 d D U . . .
H1A H -0.035038 -0.685230 -0.319474 0.212 Uiso 1 1 calc R U . . .
H1B H 0.035690 -0.711481 -0.370693 0.212 Uiso 1 1 calc R U . . .
C55 C -0.6398(15) -0.5650(10) -0.1127(9) 0.135(6) Uani 1 1 d . U . . .
H00U H -0.599642 -0.534723 -0.135618 0.162 Uiso 1 1 calc R U . . .
H00V H -0.698785 -0.575591 -0.135878 0.162 Uiso 1 1 calc R U . . .
C57 C -0.7466(16) -0.4522(8) -0.0184(11) 0.143(6) Uani 1 1 d . U . . .
H00W H -0.688344 -0.444416 0.006363 0.172 Uiso 1 1 calc R U . . .
H00X H -0.778544 -0.410693 -0.025748 0.172 Uiso 1 1 calc R U . . .
C38 C -0.2732(14) -0.4587(7) -0.4670(9) 0.129(5) Uani 1 1 d D U . . .
H00C H -0.332023 -0.457237 -0.492315 0.154 Uiso 1 1 calc R U . . .
H00D H -0.251763 -0.414526 -0.459426 0.154 Uiso 1 1 calc R U . . .
C7 C -0.807(2) -0.6969(13) -0.2495(8) 0.158(6) Uani 1 1 d . U . . .
H00 H -0.850266 -0.661621 -0.252455 0.190 Uiso 1 1 calc R U . . .
C40 C -0.1035(16) -0.6903(10) -0.4007(11) 0.161(7) Uani 1 1 d D U . . .
H2A H -0.093463 -0.728669 -0.425119 0.193 Uiso 1 1 calc R U . . .
H2B H -0.162573 -0.696999 -0.376335 0.193 Uiso 1 1 calc R U . . .
C34 C -0.0976(14) -0.6682(8) -0.6269(6) 0.118(5) Uani 1 1 d D U . . .
H00E H -0.151104 -0.657530 -0.654452 0.141 Uiso 1 1 calc R U . . .
H00F H -0.048550 -0.694130 -0.648035 0.141 Uiso 1 1 calc R U . . .
C29 C -0.4140(13) -0.6450(8) -0.3903(7) 0.114(5) Uani 1 1 d D U . . .
H00G H -0.434180 -0.669341 -0.355103 0.137 Uiso 1 1 calc R U . . .
H00H H -0.473222 -0.633152 -0.412776 0.137 Uiso 1 1 calc R U . . .
C47 C -0.4683(15) -0.6131(14) -0.5476(8) 0.173(7) Uani 1 1 d . U . . .
H00I H -0.498506 -0.579894 -0.522721 0.207 Uiso 1 1 calc R U . . .
H00J H -0.468349 -0.653928 -0.525903 0.207 Uiso 1 1 calc R U . . .
C28 C -0.3580(15) -0.5860(8) -0.3724(6) 0.128(5) Uani 1 1 d D U . . .
H00K H -0.397521 -0.559639 -0.345330 0.154 Uiso 1 1 calc R U . . .
H00L H -0.296409 -0.597815 -0.352412 0.154 Uiso 1 1 calc R U . . .
C39 C -0.2973(13) -0.4910(7) -0.4099(8) 0.122(5) Uani 1 1 d D U . . .
H00M H -0.237622 -0.496112 -0.385749 0.146 Uiso 1 1 calc R U . . .
H00N H -0.345060 -0.465364 -0.387322 0.146 Uiso 1 1 calc R U . . .
C56 C -0.7172(15) -0.4785(9) -0.0721(9) 0.136(6) Uani 1 1 d . U . . .
H00Y H -0.673183 -0.448665 -0.092897 0.163 Uiso 1 1 calc R U . . .
H H -0.774795 -0.486465 -0.097297 0.163 Uiso 1 1 calc R U . . .
C42 C 0.0131(18) -0.6183(11) -0.3738(11) 0.187(8) Uani 1 1 d D U . . .
H00O H 0.084912 -0.616190 -0.378287 0.224 Uiso 1 1 calc R U . . .
H00P H -0.006860 -0.589108 -0.341828 0.224 Uiso 1 1 calc R U . . .
C54 C -0.5837(13) -0.6228(10) -0.1000(7) 0.122(5) Uani 1 1 d . U . . .
H00Z H -0.530513 -0.613609 -0.071761 0.146 Uiso 1 1 calc R U . . .
HA H -0.554569 -0.640081 -0.136548 0.146 Uiso 1 1 calc R U . . .
C6 C -0.843(2) -0.7577(13) -0.2442(9) 0.164(6) Uani 1 1 d . U . . .
H010 H -0.911486 -0.765566 -0.247573 0.197 Uiso 1 1 calc R U . . .
C43 C -0.0384(18) -0.6004(12) -0.4322(10) 0.169(7) Uani 1 1 d D U . . .
H01A H -0.058962 -0.555263 -0.431679 0.203 Uiso 1 1 calc R U . . .
H01B H 0.005905 -0.607153 -0.466053 0.203 Uiso 1 1 calc R U . . .
C9 C -0.6527(17) -0.6297(11) -0.2549(6) 0.133(4) Uani 1 1 d . U . . .
C36 C -0.0971(12) -0.5064(7) -0.5767(8) 0.112(5) Uani 1 1 d D U . . .
H01C H -0.075469 -0.491280 -0.615842 0.134 Uiso 1 1 calc R U . . .
H01D H -0.042009 -0.502155 -0.548742 0.134 Uiso 1 1 calc R U . . .
C37 C -0.1844(15) -0.4685(9) -0.5556(8) 0.134(6) Uani 1 1 d D U . . .
H01E H -0.170358 -0.422304 -0.555695 0.160 Uiso 1 1 calc R U . . .
H01F H -0.242485 -0.476737 -0.580442 0.160 Uiso 1 1 calc R U . . .
C59 C -0.9118(14) -0.5108(9) 0.0925(8) 0.121(5) Uani 1 1 d . U . . .
H01Q H -0.930436 -0.497786 0.132828 0.145 Uiso 1 1 calc R U . . .
H01R H -0.970234 -0.508507 0.066989 0.145 Uiso 1 1 calc R U . . .
C44 C -0.3622(15) -0.5917(13) -0.6267(8) 0.162(7) Uani 1 1 d . U . . .
H01G H -0.322295 -0.627526 -0.641523 0.194 Uiso 1 1 calc R U . . .
H01H H -0.329878 -0.551389 -0.637921 0.194 Uiso 1 1 calc R U . . .
C50 C -0.8213(16) -0.7620(8) 0.0865(9) 0.132(6) Uani 1 1 d . U . . .
H01S H -0.867546 -0.790981 0.106591 0.159 Uiso 1 1 calc R U . . .
H01T H -0.762520 -0.757037 0.111437 0.159 Uiso 1 1 calc R U . . .
C5 C -0.782(2) -0.8049(14) -0.2344(9) 0.167(6) Uani 1 1 d . U . . .
H019 H -0.810556 -0.845021 -0.226110 0.200 Uiso 1 1 calc R U . . .
C21 C -0.3407(12) -0.5362(7) -0.2359(5) 0.144(5) Uani 1 1 d G U . . .
C26 C -0.3757(9) -0.5982(9) -0.2353(5) 0.142(5) Uani 1 1 d G U . . .
C25 C -0.3110(13) -0.6489(6) -0.2312(6) 0.145(5) Uani 1 1 d G U . . .
H5 H -0.334963 -0.691323 -0.230777 0.174 Uiso 1 1 calc R U . . .
C24 C -0.2112(11) -0.6376(8) -0.2276(7) 0.177(7) Uani 1 1 d G U . . .
H10 H -0.166908 -0.672269 -0.224747 0.212 Uiso 1 1 calc R U . . .
C23 C -0.1761(9) -0.5756(10) -0.2281(7) 0.168(7) Uani 1 1 d G U . . .
H76 H -0.107860 -0.567856 -0.225685 0.201 Uiso 1 1 calc R U . . .
C22 C -0.2408(14) -0.5249(7) -0.2323(6) 0.167(6) Uani 1 1 d G U . . .
H63 H -0.216865 -0.482497 -0.232652 0.200 Uiso 1 1 calc R U . . .
C58 C -0.8316(17) -0.4683(9) 0.0690(10) 0.137(6) Uani 1 1 d . U . . .
H01U H -0.853936 -0.423552 0.067665 0.164 Uiso 1 1 calc R U . . .
H01V H -0.773096 -0.470847 0.094474 0.164 Uiso 1 1 calc R U . . .
C31 C -0.3205(16) -0.7794(9) -0.4704(10) 0.156(7) Uani 1 1 d D U . . .
H01I H -0.259977 -0.785767 -0.447401 0.188 Uiso 1 1 calc R U . . .
H01J H -0.348566 -0.821850 -0.478808 0.188 Uiso 1 1 calc R U . . .
C66 C -0.9850(15) -0.6635(15) -0.1368(12) 0.196(8) Uani 1 1 d . U . . .
H01W H -1.007399 -0.708253 -0.138701 0.235 Uiso 1 1 calc R U . . .
H01X H -0.986842 -0.645428 -0.177005 0.235 Uiso 1 1 calc R U . . .
C64 C -0.9786(17) -0.6092(14) -0.0483(10) 0.180(7) Uani 1 1 d . U . . .
H01Y H -0.975906 -0.562431 -0.043918 0.216 Uiso 1 1 calc R U . . .
HB H -1.002561 -0.627095 -0.010662 0.216 Uiso 1 1 calc R U . . .
C61 C -0.4814(17) -0.6392(13) 0.1132(11) 0.186(6) Uani 1 1 d D U . . .
H01Z H -0.499135 -0.676534 0.137574 0.224 Uiso 1 1 calc R U . . .
HC H -0.409716 -0.638303 0.107558 0.224 Uiso 1 1 calc R U . . .
C65 C -1.0502(18) -0.6253(15) -0.0959(11) 0.193(8) Uani 1 1 d . U . . .
H01 H -1.075988 -0.586715 -0.115360 0.232 Uiso 1 1 calc R U . . .
HD H -1.105199 -0.651149 -0.080777 0.232 Uiso 1 1 calc R U . . .
C10 C -0.6723(18) -0.5582(12) -0.2522(7) 0.140(4) Uani 1 1 d . U . . .
C8 C -0.708(2) -0.6883(14) -0.2503(8) 0.154(5) Uani 1 1 d . U . . .
C18 C -0.604(2) -0.5119(12) -0.2469(8) 0.149(5) Uani 1 1 d . U . . .
C51 C -0.7943(17) -0.7876(8) 0.0272(11) 0.154(7) Uani 1 1 d . U . . .
H1 H -0.773567 -0.832498 0.030917 0.184 Uiso 1 1 calc R U . . .
HE H -0.851810 -0.786017 0.000846 0.184 Uiso 1 1 calc R U . . .
C4 C -0.672(2) -0.8029(13) -0.2348(8) 0.156(6) Uani 1 1 d . U . . .
H6 H -0.629698 -0.838309 -0.230962 0.188 Uiso 1 1 calc R U . . .
C19 C -0.5122(17) -0.5312(12) -0.2457(6) 0.132(4) Uani 1 1 d . U . . .
C33 C -0.1827(19) -0.7564(9) -0.6002(10) 0.167(7) Uani 1 1 d D U . . .
H01K H -0.235842 -0.744076 -0.627391 0.201 Uiso 1 1 calc R U . . .
H01L H -0.136263 -0.784601 -0.620990 0.201 Uiso 1 1 calc R U . . .
C53 C -0.6183(15) -0.7329(10) -0.0749(10) 0.136(6) Uani 1 1 d . U . . .
H2 H -0.599560 -0.745237 -0.115382 0.164 Uiso 1 1 calc R U . . .
HF H -0.559756 -0.736380 -0.049525 0.164 Uiso 1 1 calc R U . . .
C17 C -0.6625(13) -0.4549(8) -0.2379(5) 0.154(5) Uani 1 1 d G U . . .
C16 C -0.6256(9) -0.3946(10) -0.2267(6) 0.168(6) Uani 1 1 d G U . . .
H027 H -0.556978 -0.388086 -0.224673 0.202 Uiso 1 1 calc R U . . .
C15 C -0.6889(15) -0.3437(7) -0.2184(6) 0.186(7) Uani 1 1 d G U . . .
H34 H -0.663644 -0.302475 -0.210717 0.223 Uiso 1 1 calc R U . . .
C14 C -0.7892(13) -0.3532(8) -0.2213(6) 0.186(7) Uani 1 1 d G U . . .
H7 H -0.832549 -0.318459 -0.215658 0.223 Uiso 1 1 calc R U . . .
C13 C -0.8262(9) -0.4136(10) -0.2325(7) 0.180(7) Uani 1 1 d G U . . .
H028 H -0.894789 -0.420054 -0.234554 0.216 Uiso 1 1 calc R U . . .
C12 C -0.7629(14) -0.4644(7) -0.2408(6) 0.163(5) Uani 1 1 d G U . . .
C52 C -0.6914(18) -0.7736(9) -0.0542(12) 0.154(7) Uani 1 1 d . U . . .
H3 H -0.666784 -0.817796 -0.052074 0.185 Uiso 1 1 calc R U . . .
HG H -0.748512 -0.772645 -0.080880 0.185 Uiso 1 1 calc R U . . .
C46 C -0.5204(17) -0.6193(16) -0.6047(10) 0.194(8) Uani 1 1 d . U . . .
H01M H -0.535835 -0.664478 -0.612512 0.233 Uiso 1 1 calc R U . . .
H01N H -0.582436 -0.595117 -0.603453 0.233 Uiso 1 1 calc R U . . .
C32 C -0.2196(17) -0.7854(9) -0.5490(11) 0.186(8) Uani 1 1 d D U . . .
H01O H -0.243927 -0.828553 -0.558541 0.224 Uiso 1 1 calc R U . . .
H01P H -0.166989 -0.789569 -0.519410 0.224 Uiso 1 1 calc R U . . .
C67 C -0.8882(17) -0.6605(15) -0.1137(10) 0.190(8) Uani 1 1 d . U . . .
H4 H -0.861340 -0.704075 -0.110390 0.228 Uiso 1 1 calc R U . . .
HH H -0.846130 -0.636252 -0.141126 0.228 Uiso 1 1 calc R U . . .
C11 C -0.7802(17) -0.5368(12) -0.2535(10) 0.173(6) Uani 1 1 d . U . . .
H02E H -0.819514 -0.557479 -0.222329 0.208 Uiso 1 1 calc R U . . .
H02F H -0.810885 -0.544083 -0.292321 0.208 Uiso 1 1 calc R U . . .
C27 C -0.4790(16) -0.5950(11) -0.2432(6) 0.126(4) Uani 1 1 d . U . . .
C30 C -0.3905(14) -0.7429(8) -0.4347(10) 0.138(6) Uani 1 1 d D U . . .
H02A H -0.453892 -0.739486 -0.455424 0.165 Uiso 1 1 calc R U . . .
H02B H -0.401366 -0.764184 -0.396460 0.165 Uiso 1 1 calc R U . . .
C3 C -0.645(2) -0.7407(13) -0.2415(8) 0.151(5) Uani 1 1 d . U . . .
C45 C -0.4580(17) -0.5944(16) -0.6511(12) 0.205(8) Uani 1 1 d . U . . .
H02C H -0.459277 -0.622753 -0.685866 0.246 Uiso 1 1 calc R U . . .
H02D H -0.479905 -0.551500 -0.663250 0.246 Uiso 1 1 calc R U . . .
C20 C -0.4216(18) -0.4875(12) -0.2398(8) 0.155(5) Uani 1 1 d . U . . .
H02G H -0.417881 -0.442417 -0.238907 0.185 Uiso 1 1 calc R U . . .
C1 C -0.551(2) -0.6439(12) -0.2461(7) 0.139(4) Uani 1 1 d . U . . .
C2 C -0.547(2) -0.7153(13) -0.2416(9) 0.164(6) Uani 1 1 d . U . . .
H58 H -0.488833 -0.739881 -0.239180 0.197 Uiso 1 1 calc R U . . .
C60 C -0.5344(16) -0.6393(13) 0.0558(10) 0.178(6) Uani 1 1 d D U . . .
H3A H -0.501355 -0.611974 0.026482 0.213 Uiso 1 1 calc R U . . .
H3B H -0.540881 -0.682872 0.039790 0.213 Uiso 1 1 calc R U . . .
C62 C -0.5168(16) -0.5807(13) 0.1387(13) 0.189(6) Uani 1 1 d D U . . .
H4A H -0.471647 -0.545424 0.129258 0.227 Uiso 1 1 calc R U . . .
H4B H -0.520734 -0.584863 0.182017 0.227 Uiso 1 1 calc R U . . .
C63 C -0.6189(15) -0.5668(12) 0.1131(10) 0.177(6) Uani 1 1 d D U . . .
H45A H -0.669929 -0.569619 0.143886 0.213 Uiso 1 1 calc R U . . .
H45B H -0.621395 -0.524174 0.094729 0.213 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Na1 O7 2.310(11) . ?
Na1 O5 2.611(12) . ?
Na1 O8 2.337(11) . ?
Na1 O1 2.628(11) . ?
Na1 O6 2.811(11) . ?
Na1 O4 2.825(11) . ?
Na1 O2 2.575(12) . ?
Na1 O3 2.800(13) . ?
Na2 O15 2.327(10) . ?
Na2 O16 2.301(10) . ?
Na2 O13 2.672(11) . ?
Na2 O9 2.671(12) . ?
Na2 O10 2.719(10) . ?
Na2 O12 2.583(12) . ?
Na2 O14 2.839(11) . ?
Na2 O11 2.798(13) . ?
O15 C60 1.46(2) . ?
O15 C63 1.35(2) . ?
O7 C40 1.35(2) . ?
O7 C43 1.35(2) . ?
O5 C35 1.433(16) . ?
O5 C36 1.432(15) . ?
O16 C64 1.36(2) . ?
O16 C67 1.41(2) . ?
O8 C47 1.43(2) . ?
O8 C44 1.42(2) . ?
O1 C28 1.397(16) . ?
O1 C39 1.456(15) . ?
O13 C55 1.37(2) . ?
O13 C56 1.47(2) . ?
O9 C48 1.40(2) . ?
O9 C59 1.408(19) . ?
O10 C49 1.484(18) . ?
O10 C50 1.375(18) . ?
O6 C38 1.396(16) . ?
O6 C37 1.469(17) . ?
O12 C54 1.474(19) . ?
O12 C53 1.43(2) . ?
O4 C34 1.442(16) . ?
O4 C33 1.408(17) . ?
O14 C57 1.36(2) . ?
O14 C58 1.43(2) . ?
O2 C29 1.430(16) . ?
O2 C30 1.401(16) . ?
O11 C51 1.39(2) . ?
O11 C52 1.43(2) . ?
O3 C31 1.463(19) . ?
O3 C32 1.401(18) . ?
C35 H00A 0.9900 . ?
C35 H00B 0.9900 . ?
C35 C34 1.475(17) . ?
C49 H00Q 0.9900 . ?
C49 H00R 0.9900 . ?
C49 C48 1.44(2) . ?
C48 H00S 0.9900 . ?
C48 H00T 0.9900 . ?
C41 H1A 0.9900 . ?
C41 H1B 0.9900 . ?
C41 C40 1.500(19) . ?
C41 C42 1.40(2) . ?
C55 H00U 0.9900 . ?
C55 H00V 0.9900 . ?
C55 C54 1.47(2) . ?
C57 H00W 0.9900 . ?
C57 H00X 0.9900 . ?
C57 C56 1.40(3) . ?
C38 H00C 0.9900 . ?
C38 H00D 0.9900 . ?
C38 C39 1.502(19) . ?
C7 H00 0.9500 . ?
C7 C6 1.37(3) . ?
C7 C8 1.38(3) . ?
C40 H2A 0.9900 . ?
C40 H2B 0.9900 . ?
C34 H00E 0.9900 . ?
C34 H00F 0.9900 . ?
C29 H00G 0.9900 . ?
C29 H00H 0.9900 . ?
C29 C28 1.514(18) . ?
C47 H00I 0.9900 . ?
C47 H00J 0.9900 . ?
C47 C46 1.49(3) . ?
C28 H00K 0.9900 . ?
C28 H00L 0.9900 . ?
C39 H00M 0.9900 . ?
C39 H00N 0.9900 . ?
C56 H00Y 0.9900 . ?
C56 H 0.9900 . ?
C42 H00O 0.9900 . ?
C42 H00P 0.9900 . ?
C42 C43 1.55(2) . ?
C54 H00Z 0.9900 . ?
C54 HA 0.9900 . ?
C6 H010 0.9500 . ?
C6 C5 1.32(3) . ?
C43 H01A 0.9900 . ?
C43 H01B 0.9900 . ?
C9 C10 1.53(3) . ?
C9 C8 1.45(3) . ?
C9 C1 1.44(3) . ?
C36 H01C 0.9900 . ?
C36 H01D 0.9900 . ?
C36 C37 1.516(19) . ?
C37 H01E 0.9900 . ?
C37 H01F 0.9900 . ?
C59 H01Q 0.9900 . ?
C59 H01R 0.9900 . ?
C59 C58 1.51(3) . ?
C44 H01G 0.9900 . ?
C44 H01H 0.9900 . ?
C44 C45 1.43(3) . ?
C50 H01S 0.9900 . ?
C50 H01T 0.9900 . ?
C50 C51 1.50(3) . ?
C5 H019 0.9500 . ?
C5 C4 1.50(3) . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C21 C20 1.51(2) . ?
C26 C25 1.3900 . ?
C26 C27 1.43(2) . ?
C25 H5 0.9500 . ?
C25 C24 1.3900 . ?
C24 H10 0.9500 . ?
C24 C23 1.3900 . ?
C23 H76 0.9500 . ?
C23 C22 1.3900 . ?
C22 H63 0.9500 . ?
C58 H01U 0.9900 . ?
C58 H01V 0.9900 . ?
C31 H01I 0.9900 . ?
C31 H01J 0.9900 . ?
C31 C30 1.471(19) . ?
C66 H01W 0.9900 . ?
C66 H01X 0.9900 . ?
C66 C65 1.52(3) . ?
C66 C67 1.43(3) . ?
C64 H01Y 0.9900 . ?
C64 HB 0.9900 . ?
C64 C65 1.50(3) . ?
C61 H01Z 0.9900 . ?
C61 HC 0.9900 . ?
C61 C60 1.49(2) . ?
C61 C62 1.44(2) . ?
C65 H01 0.9900 . ?
C65 HD 0.9900 . ?
C10 C18 1.36(3) . ?
C10 C11 1.54(3) . ?
C8 C3 1.41(3) . ?
C18 C19 1.32(3) . ?
C18 C17 1.46(3) . ?
C51 H1 0.9900 . ?
C51 HE 0.9900 . ?
C4 H6 0.9500 . ?
C4 C3 1.37(3) . ?
C19 C27 1.42(3) . ?
C19 C20 1.55(3) . ?
C33 H01K 0.9900 . ?
C33 H01L 0.9900 . ?
C33 C32 1.41(2) . ?
C53 H2 0.9900 . ?
C53 HF 0.9900 . ?
C53 C52 1.40(3) . ?
C17 C16 1.3900 . ?
C17 C12 1.3900 . ?
C16 H027 0.9500 . ?
C16 C15 1.3900 . ?
C15 H34 0.9500 . ?
C15 C14 1.3900 . ?
C14 H7 0.9500 . ?
C14 C13 1.3900 . ?
C13 H028 0.9500 . ?
C13 C12 1.3900 . ?
C12 C11 1.57(3) . ?
C52 H3 0.9900 . ?
C52 HG 0.9900 . ?
C46 H01M 0.9900 . ?
C46 H01N 0.9900 . ?
C46 C45 1.45(3) . ?
C32 H01O 0.9900 . ?
C32 H01P 0.9900 . ?
C67 H4 0.9900 . ?
C67 HH 0.9900 . ?
C11 H02E 0.9900 . ?
C11 H02F 0.9900 . ?
C27 C1 1.43(3) . ?
C30 H02A 0.9900 . ?
C30 H02B 0.9900 . ?
C3 C2 1.44(3) . ?
C45 H02C 0.9900 . ?
C45 H02D 0.9900 . ?
C20 H02G 0.9500 . ?
C1 C2 1.51(3) . ?
C2 H58 0.9500 . ?
C60 H3A 0.9900 . ?
C60 H3B 0.9900 . ?
C62 H4A 0.9900 . ?
C62 H4B 0.9900 . ?
C62 C63 1.54(2) . ?
C63 H45A 0.9900 . ?
C63 H45B 0.9900 . ?

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
O7 Na1 O5 93.0(4) . . ?
O7 Na1 O8 174.4(5) . . ?
O7 Na1 O1 91.6(4) . . ?
O7 Na1 O6 87.3(4) . . ?
O7 Na1 O4 84.7(4) . . ?
O7 Na1 O2 85.8(4) . . ?
O7 Na1 O3 100.4(5) . . ?
O5 Na1 O1 121.4(4) . . ?
O5 Na1 O6 59.8(3) . . ?
O5 Na1 O4 61.0(3) . . ?
O5 Na1 O3 114.1(4) . . ?
O8 Na1 O5 85.8(4) . . ?
O8 Na1 O1 84.4(4) . . ?
O8 Na1 O6 87.3(5) . . ?
O8 Na1 O4 99.4(4) . . ?
O8 Na1 O2 95.9(4) . . ?
O8 Na1 O3 85.1(5) . . ?
O1 Na1 O6 62.1(3) . . ?
O1 Na1 O4 175.8(4) . . ?
O1 Na1 O3 122.4(4) . . ?
O6 Na1 O4 119.7(4) . . ?
O2 Na1 O5 175.3(4) . . ?
O2 Na1 O1 63.3(4) . . ?
O2 Na1 O6 124.6(4) . . ?
O2 Na1 O4 114.3(4) . . ?
O2 Na1 O3 61.8(5) . . ?
O3 Na1 O6 170.7(5) . . ?
O3 Na1 O4 56.6(4) . . ?
O15 Na2 O13 86.6(4) . . ?
O15 Na2 O9 87.8(4) . . ?
O15 Na2 O10 95.4(4) . . ?
O15 Na2 O12 92.8(4) . . ?
O15 Na2 O14 95.2(4) . . ?
O15 Na2 O11 86.7(5) . . ?
O16 Na2 O15 178.1(5) . . ?
O16 Na2 O13 92.4(4) . . ?
O16 Na2 O9 94.1(4) . . ?
O16 Na2 O10 85.7(4) . . ?
O16 Na2 O12 85.3(4) . . ?
O16 Na2 O14 85.6(4) . . ?
O16 Na2 O11 92.4(5) . . ?
O13 Na2 O10 177.6(4) . . ?
O13 Na2 O14 59.6(4) . . ?
O13 Na2 O11 121.0(4) . . ?
O9 Na2 O13 116.6(4) . . ?
O9 Na2 O10 62.2(3) . . ?
O9 Na2 O14 58.2(4) . . ?
O9 Na2 O11 121.6(4) . . ?
O10 Na2 O14 118.8(4) . . ?
O10 Na2 O11 60.6(4) . . ?
O12 Na2 O13 63.3(4) . . ?
O12 Na2 O9 179.3(4) . . ?
O12 Na2 O10 117.9(4) . . ?
O12 Na2 O14 121.6(4) . . ?
O12 Na2 O11 58.6(4) . . ?
O11 Na2 O14 178.0(4) . . ?
C60 O15 Na2 119.4(10) . . ?
C63 O15 Na2 124.7(11) . . ?
C63 O15 C60 110.8(13) . . ?
C40 O7 Na1 126.9(11) . . ?
C43 O7 Na1 123.2(11) . . ?
C43 O7 C40 109.6(14) . . ?
C35 O5 Na1 117.5(9) . . ?
C36 O5 Na1 122.9(9) . . ?
C36 O5 C35 109.5(12) . . ?
C64 O16 Na2 123.8(11) . . ?
C64 O16 C67 106.6(14) . . ?
C67 O16 Na2 129.6(12) . . ?
C47 O8 Na1 117.8(11) . . ?
C44 O8 Na1 124.1(11) . . ?
C44 O8 C47 111.3(14) . . ?
C28 O1 Na1 112.2(9) . . ?
C28 O1 C39 109.3(12) . . ?
C39 O1 Na1 117.2(9) . . ?
C55 O13 Na2 111.7(11) . . ?
C55 O13 C56 108.1(13) . . ?
C56 O13 Na2 115.9(10) . . ?
C48 O9 Na2 114.6(9) . . ?
C48 O9 C59 110.6(14) . . ?
C59 O9 Na2 124.7(10) . . ?
C49 O10 Na2 111.0(8) . . ?
C50 O10 Na2 116.1(10) . . ?
C50 O10 C49 109.5(12) . . ?
C38 O6 Na1 110.9(9) . . ?
C38 O6 C37 111.0(14) . . ?
C37 O6 Na1 108.5(9) . . ?
C54 O12 Na2 113.8(9) . . ?
C53 O12 Na2 123.7(11) . . ?
C53 O12 C54 113.4(14) . . ?
C34 O4 Na1 111.6(9) . . ?
C33 O4 Na1 117.7(12) . . ?
C33 O4 C34 105.8(14) . . ?
C57 O14 Na2 114.6(11) . . ?
C57 O14 C58 113.3(16) . . ?
C58 O14 Na2 113.0(10) . . ?
C29 O2 Na1 117.1(8) . . ?
C30 O2 Na1 125.0(12) . . ?
C30 O2 C29 109.7(13) . . ?
C51 O11 Na2 111.1(11) . . ?
C51 O11 C52 112.3(16) . . ?
C52 O11 Na2 113.8(12) . . ?
C31 O3 Na1 107.7(11) . . ?
C32 O3 Na1 114.1(11) . . ?
C32 O3 C31 104.3(15) . . ?
O5 C35 H00A 110.2 . . ?
O5 C35 H00B 110.2 . . ?
O5 C35 C34 107.5(14) . . ?
H00A C35 H00B 108.5 . . ?
C34 C35 H00A 110.2 . . ?
C34 C35 H00B 110.2 . . ?
O10 C49 H00Q 110.7 . . ?
O10 C49 H00R 110.7 . . ?
H00Q C49 H00R 108.8 . . ?
C48 C49 O10 105.0(11) . . ?
C48 C49 H00Q 110.7 . . ?
C48 C49 H00R 110.7 . . ?
O9 C48 C49 110.0(16) . . ?
O9 C48 H00S 109.7 . . ?
O9 C48 H00T 109.7 . . ?
C49 C48 H00S 109.7 . . ?
C49 C48 H00T 109.7 . . ?
H00S C48 H00T 108.2 . . ?
H1A C41 H1B 109.0 . . ?
C40 C41 H1A 111.0 . . ?
C40 C41 H1B 111.0 . . ?
C42 C41 H1A 111.0 . . ?
C42 C41 H1B 111.0 . . ?
C42 C41 C40 103.7(17) . . ?
O13 C55 H00U 110.2 . . ?
O13 C55 H00V 110.2 . . ?
O13 C55 C54 107.5(15) . . ?
H00U C55 H00V 108.5 . . ?
C54 C55 H00U 110.2 . . ?
C54 C55 H00V 110.2 . . ?
O14 C57 H00W 109.1 . . ?
O14 C57 H00X 109.1 . . ?
O14 C57 C56 112.3(17) . . ?
H00W C57 H00X 107.9 . . ?
C56 C57 H00W 109.1 . . ?
C56 C57 H00X 109.1 . . ?
O6 C38 H00C 109.8 . . ?
O6 C38 H00D 109.8 . . ?
O6 C38 C39 109.4(14) . . ?
H00C C38 H00D 108.2 . . ?
C39 C38 H00C 109.8 . . ?
C39 C38 H00D 109.8 . . ?
C6 C7 H00 120.6 . . ?
C6 C7 C8 119(3) . . ?
C8 C7 H00 120.6 . . ?
O7 C40 C41 110.5(17) . . ?
O7 C40 H2A 109.5 . . ?
O7 C40 H2B 109.5 . . ?
C41 C40 H2A 109.5 . . ?
C41 C40 H2B 109.5 . . ?
H2A C40 H2B 108.1 . . ?
O4 C34 C35 106.6(12) . . ?
O4 C34 H00E 110.4 . . ?
O4 C34 H00F 110.4 . . ?
C35 C34 H00E 110.4 . . ?
C35 C34 H00F 110.4 . . ?
H00E C34 H00F 108.6 . . ?
O2 C29 H00G 110.3 . . ?
O2 C29 H00H 110.3 . . ?
O2 C29 C28 107.1(14) . . ?
H00G C29 H00H 108.6 . . ?
C28 C29 H00G 110.3 . . ?
C28 C29 H00H 110.3 . . ?
O8 C47 H00I 111.1 . . ?
O8 C47 H00J 111.1 . . ?
O8 C47 C46 103.5(16) . . ?
H00I C47 H00J 109.0 . . ?
C46 C47 H00I 111.1 . . ?
C46 C47 H00J 111.1 . . ?
O1 C28 C29 106.2(13) . . ?
O1 C28 H00K 110.5 . . ?
O1 C28 H00L 110.5 . . ?
C29 C28 H00K 110.5 . . ?
C29 C28 H00L 110.5 . . ?
H00K C28 H00L 108.7 . . ?
O1 C39 C38 107.1(12) . . ?
O1 C39 H00M 110.3 . . ?
O1 C39 H00N 110.3 . . ?
C38 C39 H00M 110.3 . . ?
C38 C39 H00N 110.3 . . ?
H00M C39 H00N 108.6 . . ?
O13 C56 H00Y 110.0 . . ?
O13 C56 H 110.0 . . ?
C57 C56 O13 108.4(15) . . ?
C57 C56 H00Y 110.0 . . ?
C57 C56 H 110.0 . . ?
H00Y C56 H 108.4 . . ?
C41 C42 H00O 110.6 . . ?
C41 C42 H00P 110.6 . . ?
C41 C42 C43 105.5(17) . . ?
H00O C42 H00P 108.8 . . ?
C43 C42 H00O 110.6 . . ?
C43 C42 H00P 110.6 . . ?
O12 C54 H00Z 110.5 . . ?
O12 C54 HA 110.5 . . ?
C55 C54 O12 106.3(15) . . ?
C55 C54 H00Z 110.5 . . ?
C55 C54 HA 110.5 . . ?
H00Z C54 HA 108.7 . . ?
C7 C6 H010 120.5 . . ?
C5 C6 C7 119(3) . . ?
C5 C6 H010 120.5 . . ?
O7 C43 C42 105.6(17) . . ?
O7 C43 H01A 110.6 . . ?
O7 C43 H01B 110.6 . . ?
C42 C43 H01A 110.6 . . ?
C42 C43 H01B 110.6 . . ?
H01A C43 H01B 108.8 . . ?
C8 C9 C10 138(2) . . ?
C1 C9 C10 112(2) . . ?
C1 C9 C8 108(2) . . ?
O5 C36 H01C 110.6 . . ?
O5 C36 H01D 110.6 . . ?
O5 C36 C37 105.9(13) . . ?
H01C C36 H01D 108.7 . . ?
C37 C36 H01C 110.6 . . ?
C37 C36 H01D 110.6 . . ?
O6 C37 C36 102.8(15) . . ?
O6 C37 H01E 111.2 . . ?
O6 C37 H01F 111.2 . . ?
C36 C37 H01E 111.2 . . ?
C36 C37 H01F 111.2 . . ?
H01E C37 H01F 109.1 . . ?
O9 C59 H01Q 110.5 . . ?
O9 C59 H01R 110.5 . . ?
O9 C59 C58 106.1(15) . . ?
H01Q C59 H01R 108.7 . . ?
C58 C59 H01Q 110.5 . . ?
C58 C59 H01R 110.5 . . ?
O8 C44 H01G 110.2 . . ?
O8 C44 H01H 110.2 . . ?
O8 C44 C45 107.7(18) . . ?
H01G C44 H01H 108.5 . . ?
C45 C44 H01G 110.2 . . ?
C45 C44 H01H 110.2 . . ?
O10 C50 H01S 110.6 . . ?
O10 C50 H01T 110.6 . . ?
O10 C50 C51 105.6(15) . . ?
H01S C50 H01T 108.7 . . ?
C51 C50 H01S 110.6 . . ?
C51 C50 H01T 110.6 . . ?
C6 C5 H019 116.0 . . ?
C6 C5 C4 128(3) . . ?
C4 C5 H019 116.0 . . ?
C26 C21 C22 120.0 . . ?
C26 C21 C20 112.5(16) . . ?
C22 C21 C20 127.5(16) . . ?
C21 C26 C27 107.3(16) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C27 132.6(16) . . ?
C26 C25 H5 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H5 120.0 . . ?
C25 C24 H10 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H10 120.0 . . ?
C24 C23 H76 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H76 120.0 . . ?
C21 C22 H63 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H63 120.0 . . ?
O14 C58 C59 106.6(15) . . ?
O14 C58 H01U 110.4 . . ?
O14 C58 H01V 110.4 . . ?
C59 C58 H01U 110.4 . . ?
C59 C58 H01V 110.4 . . ?
H01U C58 H01V 108.6 . . ?
O3 C31 H01I 108.9 . . ?
O3 C31 H01J 108.9 . . ?
O3 C31 C30 113.3(17) . . ?
H01I C31 H01J 107.7 . . ?
C30 C31 H01I 108.9 . . ?
C30 C31 H01J 108.9 . . ?
H01W C66 H01X 108.5 . . ?
C65 C66 H01W 110.3 . . ?
C65 C66 H01X 110.3 . . ?
C67 C66 H01W 110.3 . . ?
C67 C66 H01X 110.3 . . ?
C67 C66 C65 107.3(19) . . ?
O16 C64 H01Y 108.7 . . ?
O16 C64 HB 108.7 . . ?
O16 C64 C65 114.1(18) . . ?
H01Y C64 HB 107.6 . . ?
C65 C64 H01Y 108.7 . . ?
C65 C64 HB 108.7 . . ?
H01Z C61 HC 109.4 . . ?
C60 C61 H01Z 111.6 . . ?
C60 C61 HC 111.6 . . ?
C62 C61 H01Z 111.6 . . ?
C62 C61 HC 111.6 . . ?
C62 C61 C60 100.8(19) . . ?
C66 C65 H01 111.7 . . ?
C66 C65 HD 111.7 . . ?
C64 C65 C66 100.2(19) . . ?
C64 C65 H01 111.7 . . ?
C64 C65 HD 111.7 . . ?
H01 C65 HD 109.5 . . ?
C9 C10 C11 117(2) . . ?
C18 C10 C9 126(2) . . ?
C18 C10 C11 117(2) . . ?
C7 C8 C9 129(3) . . ?
C7 C8 C3 120(3) . . ?
C3 C8 C9 111(3) . . ?
C10 C18 C17 103(2) . . ?
C19 C18 C10 116(3) . . ?
C19 C18 C17 141(3) . . ?
O11 C51 C50 110.1(18) . . ?
O11 C51 H1 109.6 . . ?
O11 C51 HE 109.6 . . ?
C50 C51 H1 109.6 . . ?
C50 C51 HE 109.6 . . ?
H1 C51 HE 108.1 . . ?
C5 C4 H6 126.3 . . ?
C3 C4 C5 107(3) . . ?
C3 C4 H6 126.3 . . ?
C18 C19 C27 127(3) . . ?
C18 C19 C20 126(3) . . ?
C27 C19 C20 107(2) . . ?
O4 C33 H01K 111.4 . . ?
O4 C33 H01L 111.4 . . ?
H01K C33 H01L 109.3 . . ?
C32 C33 O4 101.8(17) . . ?
C32 C33 H01K 111.4 . . ?
C32 C33 H01L 111.4 . . ?
O12 C53 H2 109.8 . . ?
O12 C53 HF 109.8 . . ?
H2 C53 HF 108.2 . . ?
C52 C53 O12 109.6(16) . . ?
C52 C53 H2 109.8 . . ?
C52 C53 HF 109.8 . . ?
C16 C17 C18 125.2(19) . . ?
C16 C17 C12 120.0 . . ?
C12 C17 C18 114.8(19) . . ?
C17 C16 H027 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H027 120.0 . . ?
C16 C15 H34 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H34 120.0 . . ?
C15 C14 H7 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H7 120.0 . . ?
C14 C13 H028 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H028 120.0 . . ?
C17 C12 C11 107.3(16) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 132.7(16) . . ?
O11 C52 H3 110.3 . . ?
O11 C52 HG 110.3 . . ?
C53 C52 O11 107.3(16) . . ?
C53 C52 H3 110.3 . . ?
C53 C52 HG 110.3 . . ?
H3 C52 HG 108.5 . . ?
C47 C46 H01M 110.0 . . ?
C47 C46 H01N 110.0 . . ?
H01M C46 H01N 108.3 . . ?
C45 C46 C47 109(2) . . ?
C45 C46 H01M 110.0 . . ?
C45 C46 H01N 110.0 . . ?
O3 C32 C33 110(2) . . ?
O3 C32 H01O 109.8 . . ?
O3 C32 H01P 109.8 . . ?
C33 C32 H01O 109.8 . . ?
C33 C32 H01P 109.8 . . ?
H01O C32 H01P 108.2 . . ?
O16 C67 C66 111(2) . . ?
O16 C67 H4 109.4 . . ?
O16 C67 HH 109.4 . . ?
C66 C67 H4 109.4 . . ?
C66 C67 HH 109.4 . . ?
H4 C67 HH 108.0 . . ?
C10 C11 C12 98(2) . . ?
C10 C11 H02E 112.2 . . ?
C10 C11 H02F 112.2 . . ?
C12 C11 H02E 112.2 . . ?
C12 C11 H02F 112.2 . . ?
H02E C11 H02F 109.8 . . ?
C19 C27 C26 112(2) . . ?
C19 C27 C1 117(2) . . ?
C1 C27 C26 131(2) . . ?
O2 C30 C31 107.1(15) . . ?
O2 C30 H02A 110.3 . . ?
O2 C30 H02B 110.3 . . ?
C31 C30 H02A 110.3 . . ?
C31 C30 H02B 110.3 . . ?
H02A C30 H02B 108.6 . . ?
C8 C3 C2 106(3) . . ?
C4 C3 C8 127(3) . . ?
C4 C3 C2 127(3) . . ?
C44 C45 C46 106(2) . . ?
C44 C45 H02C 110.6 . . ?
C44 C45 H02D 110.6 . . ?
C46 C45 H02C 110.6 . . ?
C46 C45 H02D 110.6 . . ?
H02C C45 H02D 108.7 . . ?
C21 C20 C19 101.0(19) . . ?
C21 C20 H02G 129.5 . . ?
C19 C20 H02G 129.5 . . ?
C9 C1 C2 105(2) . . ?
C27 C1 C9 122(2) . . ?
C27 C1 C2 134(2) . . ?
C3 C2 C1 109(3) . . ?
C3 C2 H58 125.3 . . ?
C1 C2 H58 125.3 . . ?
O15 C60 C61 101.7(16) . . ?
O15 C60 H3A 111.4 . . ?
O15 C60 H3B 111.4 . . ?
C61 C60 H3A 111.4 . . ?
C61 C60 H3B 111.4 . . ?
H3A C60 H3B 109.3 . . ?
C61 C62 H4A 110.0 . . ?
C61 C62 H4B 110.0 . . ?
C61 C62 C63 108.4(18) . . ?
H4A C62 H4B 108.4 . . ?
C63 C62 H4A 110.0 . . ?
C63 C62 H4B 110.0 . . ?
O15 C63 C62 102.5(16) . . ?
O15 C63 H45A 111.3 . . ?
O15 C63 H45B 111.3 . . ?
C62 C63 H45A 111.3 . . ?
C62 C63 H45B 111.3 . . ?
H45A C63 H45B 109.2 . . ?

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
Na1 O7 C40 C41 -175.7(15) . . . . ?
Na1 O7 C43 C42 165.9(15) . . . . ?
Na1 O5 C35 C34 54.5(14) . . . . ?
Na1 O5 C36 C37 -39.8(16) . . . . ?
Na1 O8 C47 C46 -153.1(17) . . . . ?
Na1 O8 C44 C45 161.7(18) . . . . ?
Na1 O1 C28 C29 -56.5(16) . . . . ?
Na1 O1 C39 C38 48.2(16) . . . . ?
Na1 O6 C38 C39 50.0(15) . . . . ?
Na1 O6 C37 C36 -62.5(13) . . . . ?
Na1 O4 C34 C35 47.7(16) . . . . ?
Na1 O4 C33 C32 -52(2) . . . . ?
Na1 O2 C29 C28 -41.0(15) . . . . ?
Na1 O2 C30 C31 34(2) . . . . ?
Na1 O3 C31 C30 50(2) . . . . ?
Na1 O3 C32 C33 -57(2) . . . . ?
Na2 O15 C60 C61 -165.9(15) . . . . ?
Na2 O15 C63 C62 -174.9(15) . . . . ?
Na2 O16 C64 C65 -175.6(19) . . . . ?
Na2 O16 C67 C66 171.8(18) . . . . ?
Na2 O13 C55 C54 -54.7(17) . . . . ?
Na2 O13 C56 C57 52.0(19) . . . . ?
Na2 O9 C48 C49 49.5(14) . . . . ?
Na2 O9 C59 C58 -40.0(17) . . . . ?
Na2 O10 C49 C48 53.6(17) . . . . ?
Na2 O10 C50 C51 -52.2(19) . . . . ?
Na2 O12 C54 C55 -48.2(16) . . . . ?
Na2 O12 C53 C52 40(2) . . . . ?
Na2 O14 C57 C56 41(2) . . . . ?
Na2 O14 C58 C59 -55.0(17) . . . . ?
Na2 O11 C51 C50 -50(2) . . . . ?
Na2 O11 C52 C53 50(2) . . . . ?
O5 C35 C34 O4 -66.8(16) . . . . ?
O5 C36 C37 O6 66.2(16) . . . . ?
O16 C64 C65 C66 2(4) . . . . ?
O8 C47 C46 C45 -10(3) . . . . ?
O8 C44 C45 C46 -17(3) . . . . ?
O13 C55 C54 O12 68.8(18) . . . . ?
O9 C59 C58 O14 60.1(18) . . . . ?
O10 C49 C48 O9 -68.9(17) . . . . ?
O10 C50 C51 O11 69(2) . . . . ?
O6 C38 C39 O1 -65.7(18) . . . . ?
O12 C53 C52 O11 -57(2) . . . . ?
O4 C33 C32 O3 70(2) . . . . ?
O14 C57 C56 O13 -61(2) . . . . ?
O2 C29 C28 O1 63.8(17) . . . . ?
O3 C31 C30 O2 -56(2) . . . . ?
C35 O5 C36 C37 175.9(13) . . . . ?
C49 O10 C50 C51 -178.9(16) . . . . ?
C48 O9 C59 C58 176.7(14) . . . . ?
C41 C42 C43 O7 23(3) . . . . ?
C55 O13 C56 C57 178.2(17) . . . . ?
C57 O14 C58 C59 172.6(15) . . . . ?
C38 O6 C37 C36 175.4(12) . . . . ?
C7 C6 C5 C4 -8(3) . . . . ?
C7 C8 C3 C4 4(3) . . . . ?
C7 C8 C3 C2 -176.7(18) . . . . ?
C40 O7 C43 C42 -20(3) . . . . ?
C40 C41 C42 C43 -16(3) . . . . ?
C34 O4 C33 C32 -177.9(18) . . . . ?
C29 O2 C30 C31 -178.6(17) . . . . ?
C47 O8 C44 C45 11(3) . . . . ?
C47 C46 C45 C44 17(4) . . . . ?
C28 O1 C39 C38 177.3(15) . . . . ?
C39 O1 C28 C29 171.8(13) . . . . ?
C56 O13 C55 C54 176.7(14) . . . . ?
C42 C41 C40 O7 5(3) . . . . ?
C54 O12 C53 C52 -175.6(17) . . . . ?
C6 C7 C8 C9 -179.4(17) . . . . ?
C6 C7 C8 C3 -5(3) . . . . ?
C6 C5 C4 C3 6(3) . . . . ?
C43 O7 C40 C41 11(3) . . . . ?
C9 C10 C18 C19 2(3) . . . . ?
C9 C10 C18 C17 -172.1(13) . . . . ?
C9 C10 C11 C12 172.4(12) . . . . ?
C9 C8 C3 C4 179.3(17) . . . . ?
C9 C8 C3 C2 -1(2) . . . . ?
C9 C1 C2 C3 -6(2) . . . . ?
C36 O5 C35 C34 -158.9(12) . . . . ?
C37 O6 C38 C39 170.7(14) . . . . ?
C59 O9 C48 C49 -163.3(13) . . . . ?
C44 O8 C47 C46 -1(3) . . . . ?
C50 O10 C49 C48 -177.0(16) . . . . ?
C5 C4 C3 C8 -4(3) . . . . ?
C5 C4 C3 C2 176.8(19) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C26 C27 C19 -3.2(14) . . . . ?
C21 C26 C27 C1 -179.9(15) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C20 C19 -3.6(14) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C27 C1 C9 -179.5(14) . . . . ?
C26 C27 C1 C2 0(3) . . . . ?
C25 C26 C27 C19 -179.0(10) . . . . ?
C25 C26 C27 C1 4(2) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C26 C27 -176.4(11) . . . . ?
C22 C21 C20 C19 177.2(9) . . . . ?
C58 O14 C57 C56 173.1(18) . . . . ?
C31 O3 C32 C33 -174.0(19) . . . . ?
C64 O16 C67 C66 -7(3) . . . . ?
C61 C62 C63 O15 -5(3) . . . . ?
C65 C66 C67 O16 8(4) . . . . ?
C10 C9 C8 C7 10(3) . . . . ?
C10 C9 C8 C3 -164.7(18) . . . . ?
C10 C9 C1 C27 -8(2) . . . . ?
C10 C9 C1 C2 172.3(13) . . . . ?
C10 C18 C19 C27 -7(3) . . . . ?
C10 C18 C19 C20 -179.8(15) . . . . ?
C10 C18 C17 C16 176.1(10) . . . . ?
C10 C18 C17 C12 -3.4(17) . . . . ?
C8 C7 C6 C5 7(3) . . . . ?
C8 C9 C10 C18 167(2) . . . . ?
C8 C9 C10 C11 -11(3) . . . . ?
C8 C9 C1 C27 -174.8(15) . . . . ?
C8 C9 C1 C2 5.2(18) . . . . ?
C8 C3 C2 C1 4(2) . . . . ?
C18 C10 C11 C12 -6(2) . . . . ?
C18 C19 C27 C26 -172.8(16) . . . . ?
C18 C19 C27 C1 4(2) . . . . ?
C18 C19 C20 C21 175.3(16) . . . . ?
C18 C17 C16 C15 -179.5(14) . . . . ?
C18 C17 C12 C13 179.5(12) . . . . ?
C18 C17 C12 C11 0.0(15) . . . . ?
C51 O11 C52 C53 177.6(18) . . . . ?
C4 C3 C2 C1 -176.0(17) . . . . ?
C19 C18 C17 C16 4(3) . . . . ?
C19 C18 C17 C12 -175(2) . . . . ?
C19 C27 C1 C9 4(2) . . . . ?
C19 C27 C1 C2 -176.0(17) . . . . ?
C33 O4 C34 C35 176.8(16) . . . . ?
C53 O12 C54 C55 163.4(15) . . . . ?
C17 C18 C19 C27 164(2) . . . . ?
C17 C18 C19 C20 -9(4) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C12 C11 C10 3.0(15) . . . . ?
C16 C17 C12 C13 0.0 . . . . ?
C16 C17 C12 C11 -179.6(12) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C14 C13 C12 C11 179.4(16) . . . . ?
C13 C12 C11 C10 -176.5(10) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C52 O11 C51 C50 -178.9(18) . . . . ?
C32 O3 C31 C30 171.9(18) . . . . ?
C67 O16 C64 C65 3(3) . . . . ?
C67 C66 C65 C64 -5(4) . . . . ?
C11 C10 C18 C19 179.9(16) . . . . ?
C11 C10 C18 C17 6(2) . . . . ?
C27 C26 C25 C24 175.3(14) . . . . ?
C27 C19 C20 C21 1.5(16) . . . . ?
C27 C1 C2 C3 174.0(18) . . . . ?
C30 O2 C29 C28 168.7(15) . . . . ?
C20 C21 C26 C25 -179.3(12) . . . . ?
C20 C21 C26 C27 4.3(13) . . . . ?
C20 C21 C22 C23 179.2(14) . . . . ?
C20 C19 C27 C26 1.0(17) . . . . ?
C20 C19 C27 C1 178.2(14) . . . . ?
C1 C9 C10 C18 5(2) . . . . ?
C1 C9 C10 C11 -172.9(15) . . . . ?
C1 C9 C8 C7 172(2) . . . . ?
C1 C9 C8 C3 -3(2) . . . . ?
C60 O15 C63 C62 -20(3) . . . . ?
C60 C61 C62 C63 27(3) . . . . ?
C62 C61 C60 O15 -38(3) . . . . ?
C63 O15 C60 C61 38(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(5)
2 0.2(5)

_vrf_PLAT082_cu_20221116_gym_5_0m_a 
;
RESPONSE: 
Please see response above
;
_vrf_PLAT084_cu_20221116_gym_5_0m_a 
;
RESPONSE: 
The data was carefully analyzed and it was confirmed that the high 
wR2 is not caused by problems such as wrong crystal system, wrong Laue 
group, or inappropriate absorption corrections. Instead, it was caused by the 
poor quality of the crystal measured. The crystal diffracted very weakly 
so that a large proportion of essentially "unobserved" reflections are 
being used in the refinement. In order to obtain crystals with better quality, 
crystal growth of this complex using different crystallization methods 
was attempted many times, but no crystals with better quality was obtained. 
In order to improve the data quality, the reported data was collected 
at low temperature (100 K). Copper radiation was also tried but it did not 
provide better data with better quality. Although the value of wR2 is high, 
the structure model derived from it still provides sufficient and reliable 
structural information on metal coordination and solid-state packing.
;
#=====================================================================
# start Validation Reply Form
_vrf_PLAT340_cu_20221116_gym_5_0m_a 
;
RESPONSE: 
After careful structural examination and refinement, it was confirmed 
that the structure model is correct and did not contain any overlooked 
disorder. The B-alert is mainly caused by the low quality of the 
measured single crystal. Over the last several years, we have attempted 
crystal growth of this complex many times using different crystallization 
methods. Furthermore, multiple data collections have been carried out, 
but we were unable to find any crystal that could provide better structure 
data than the reported one. Although C-C bond precision in this complex 
is not great, the reported structural model still provides sufficient 
and reliable information on metal coordination and solid-state packing. 
Besides, the structural change trend of the ligand upon reduction is also 
obviously reflected in this reported structure model.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_truxene_Cs
_database_code_depnum_ccdc_archive 'CCDC 2289541'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
# end Validation Reply Form 
#=====================================================================
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H41 Cs O6'
_chemical_formula_sum            'C39 H41 Cs O6'
_chemical_formula_weight         738.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
Cs Cs -1.4732 0.8076 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   20.9133(9)
_cell_length_b                   9.6671(3)
_cell_length_c                   17.8849(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.3751(12)
_cell_angle_gamma                90
_cell_volume                     3343.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.02
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         18.631
_diffrn_reflns_theta_min         1.225
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                11472
_reflns_number_total             12298
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 5191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(13)
_refine_ls_extinction_coef       0.0050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         12298
_refine_ls_number_restraints     1580
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0086P)²+1.8156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C6 \\sim C1 \\sim C5 \\sim C4 \\sim C20 \\sim C13 \\sim C12
\\sim C7 \\sim C14 \\sim C15 \\sim C9 \\sim C17 \\sim C8 \\sim C16 \\sim C19
\\sim C11 \\sim C18 \\sim C10 \\sim C27 \\sim C22 \\sim C21 \\sim C26 \\sim C25
\\sim C24 \\sim C23 \\sim C1X \\sim C2X \\sim C3X \\sim C4X \\sim C5X \\sim C6X
\\sim C7X \\sim C8X \\sim C9X \\sim C10X \\sim C11X \\sim C12X \\sim C13X \\sim
C14X \\sim C15X \\sim C16X \\sim C17X \\sim C18X \\sim C19X \\sim C20X \\sim
C21X \\sim C22X \\sim C23X \\sim C24X \\sim C25X \\sim C26X \\sim C27X: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C2, C3, C6, C1, C5, C4, C20, C13, C12, C7, C14, C15, C9, C17, C8, C16, C19,
 C11, C18, C10, C27, C22, C21, C26, C25, C24, C23, C1X, C2X, C3X, C4X, C5X, C6X,
  C7X, C8X, C9X, C10X, C11X, C12X, C13X, C14X, C15X, C16X, C17X, C18X, C19X,
 C20X, C21X, C22X, C23X, C24X, C25X, C26X, C27X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1X)=Sof(C2X)=Sof(C3X)=Sof(C4X)=Sof(C5X)=Sof(C6X)=Sof(C7X)=Sof(C8X)=
 Sof(H8X)=Sof(C9X)=Sof(H9X)=Sof(C10X)=Sof(H10X)=Sof(C11X)=Sof(H11X)=Sof(C12X)=
 Sof(C13X)=Sof(H13X)=Sof(C14X)=Sof(H14A)=Sof(H14B)=Sof(C15X)=Sof(C16X)=
 Sof(H16X)=Sof(C17X)=Sof(H17X)=Sof(C18X)=Sof(H18X)=Sof(C19X)=Sof(H19X)=
 Sof(C20X)=Sof(C21X)=Sof(H21C)=Sof(H21D)=Sof(C22X)=Sof(C23X)=Sof(H23X)=
 Sof(C24X)=Sof(H24X)=Sof(C25X)=Sof(H25X)=Sof(C26X)=Sof(H26X)=Sof(C27X)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(C6)=Sof(C1)=Sof(C5)=Sof(C4)=Sof(C20)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C12)=Sof(C7)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(C9)=Sof(H9)=Sof(C17)=
 Sof(H17)=Sof(C8)=Sof(H8)=Sof(C16)=Sof(H16)=Sof(C19)=Sof(H19)=Sof(C11)=Sof(H11)=
 Sof(C18)=Sof(H18)=Sof(C10)=Sof(H10)=Sof(C27)=Sof(C22)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=Sof(C23)=
 Sof(H23)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C36(H36A,
 H36B), C31(H31A,H31B), C29(H29A,H29B), C28(H28A,H28B), C33(H33A,H33B),
 C30(H30A,H30B), C34(H34A,H34B), C32(H32A,H32B), C35(H35A,H35B), C21(H21A,H21B),
  C14X(H14A,H14B), C21X(H21C,H21D)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C17(H17), C8(H8), C16(H16), C19(H19), C11(H11), C18(H18),
 C10(H10), C26(H26), C25(H25), C24(H24), C23(H23), C8X(H8X), C9X(H9X),
 C10X(H10X), C11X(H11X), C13X(H13X), C16X(H16X), C17X(H17X), C18X(H18X),
 C19X(H19X), C23X(H23X), C24X(H24X), C25X(H25X), C26X(H26X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.98246(2) 0.28363(2) 0.58817(2) 0.03353(5) Uani 1 1 d . . . . .
C18 C 0.9355(2) -0.0348(4) 0.6180(3) 0.0257(7) Uani 0.700(3) 1 d . U P A 1
C10 C 0.9205(2) 0.0411(4) 0.6791(3) 0.0249(6) Uani 0.700(3) 1 d . U P A 1
C27 C 1.0590(2) -0.0116(5) 0.6973(3) 0.0268(8) Uani 0.700(3) 1 d . U P A 1
C19 C 1.0047(3) -0.0593(6) 0.6282(3) 0.0261(9) Uani 0.700(3) 1 d . U P A 1
C1 C 1.0453(2) 0.0691(4) 0.7553(2) 0.0254(7) Uani 0.700(3) 1 d . U P A 1
C9 C 0.9763(3) 0.0961(4) 0.7461(2) 0.0259(6) Uani 0.700(3) 1 d . U P A 1
C17 C 0.8711(2) -0.0587(5) 0.5508(3) 0.0268(8) Uani 0.700(3) 1 d . U P A 1
C20 C 1.03280(19) -0.1255(4) 0.5707(2) 0.0315(7) Uani 0.700(3) 1 d . U P A 1
H13A H 1.017278 -0.075563 0.518527 0.038 Uiso 0.700(3) 1 calc R U P A 1
H13B H 1.018545 -0.223665 0.560678 0.038 Uiso 0.700(3) 1 calc R U P A 1
C21 C 1.1103(2) -0.1126(5) 0.6159(3) 0.0303(8) Uani 0.700(3) 1 d . U P A 1
C26 C 1.1243(3) -0.0469(5) 0.6901(3) 0.0308(9) Uani 0.700(3) 1 d . U P A 1
C11 C 0.84728(18) 0.0583(4) 0.6524(2) 0.0290(7) Uani 0.700(3) 1 d . U P A 1
H14 H 0.822999 0.101570 0.681424 0.035 Uiso 0.700(3) 1 calc R U P A 1
C12 C 0.8178(2) -0.0020(5) 0.5739(3) 0.0305(8) Uani 0.700(3) 1 d . U P A 1
O6 O 0.86833(11) 0.3053(2) 0.41320(13) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.84676(10) 0.4348(2) 0.54570(13) 0.0387(4) Uani 1 1 d . . . . .
O4 O 0.96835(11) 0.5714(2) 0.65067(12) 0.0381(4) Uani 1 1 d . . . . .
O2 O 1.12040(11) 0.3227(2) 0.55847(14) 0.0417(5) Uani 1 1 d . . . . .
O1 O 1.00286(13) 0.1964(2) 0.43520(15) 0.0456(5) Uani 1 1 d . . . . .
O3 O 1.10563(11) 0.4553(2) 0.69420(13) 0.0427(5) Uani 1 1 d . . . . .
C39 C 0.9474(4) 0.2131(4) 0.3591(3) 0.0476(12) Uani 1 1 d . . . . .
H39A H 0.951977 0.145262 0.319931 0.057 Uiso 1 1 calc R U . . .
H39B H 0.948812 0.307210 0.337866 0.057 Uiso 1 1 calc R U . . .
C38 C 0.8802(2) 0.1916(4) 0.3690(2) 0.0510(10) Uani 1 1 d . . . . .
H38A H 0.842020 0.185027 0.315331 0.061 Uiso 1 1 calc R U . . .
H38B H 0.881764 0.104153 0.398546 0.061 Uiso 1 1 calc R U . . .
C37 C 0.80746(16) 0.2882(4) 0.4296(2) 0.0452(7) Uani 1 1 d . . . . .
H37A H 0.813208 0.209216 0.466909 0.054 Uiso 1 1 calc R U . . .
H37B H 0.767579 0.268538 0.378840 0.054 Uiso 1 1 calc R U . . .
C36 C 0.79455(18) 0.4185(4) 0.4674(2) 0.0467(8) Uani 1 1 d . . . . .
H36A H 0.794805 0.498944 0.433274 0.056 Uiso 1 1 calc R U . . .
H36B H 0.748629 0.413724 0.471286 0.056 Uiso 1 1 calc R U . . .
C31 C 1.16818(19) 0.4529(5) 0.6797(2) 0.0511(9) Uani 1 1 d . . . . .
H31A H 1.208336 0.460473 0.731619 0.061 Uiso 1 1 calc R U . . .
H31B H 1.169202 0.532779 0.645495 0.061 Uiso 1 1 calc R U . . .
C29 C 1.1246(2) 0.2060(4) 0.5118(3) 0.0536(9) Uani 1 1 d . . . . .
H29A H 1.119158 0.119692 0.538606 0.064 Uiso 1 1 calc R U . . .
H29B H 1.170413 0.203873 0.507481 0.064 Uiso 1 1 calc R U . . .
C28 C 1.0688(2) 0.2159(3) 0.4295(3) 0.0522(9) Uani 1 1 d . . . . .
H28A H 1.070390 0.307831 0.405825 0.063 Uiso 1 1 calc R U . . .
H28B H 1.075886 0.144432 0.393779 0.063 Uiso 1 1 calc R U . . .
C33 C 1.02370(19) 0.5934(4) 0.72634(18) 0.0466(7) Uani 1 1 d . . . . .
H33A H 1.023400 0.520194 0.764925 0.056 Uiso 1 1 calc R U . . .
H33B H 1.017817 0.683822 0.748897 0.056 Uiso 1 1 calc R U . . .
C30 C 1.17287(18) 0.3219(4) 0.6383(2) 0.0532(9) Uani 1 1 d . . . . .
H30A H 1.219082 0.313976 0.635465 0.064 Uiso 1 1 calc R U . . .
H30B H 1.166206 0.241655 0.669022 0.064 Uiso 1 1 calc R U . . .
C34 C 0.90317(18) 0.5850(4) 0.6579(2) 0.0467(7) Uani 1 1 d . . . . .
H34A H 0.900014 0.676583 0.681040 0.056 Uiso 1 1 calc R U . . .
H34B H 0.898240 0.512756 0.694556 0.056 Uiso 1 1 calc R U . . .
C32 C 1.09120(19) 0.5909(4) 0.7152(2) 0.0492(8) Uani 1 1 d . . . . .
H32A H 1.089315 0.656693 0.671990 0.059 Uiso 1 1 calc R U . . .
H32B H 1.128809 0.620667 0.765901 0.059 Uiso 1 1 calc R U . . .
C35 C 0.84651(18) 0.5705(4) 0.5757(2) 0.0488(8) Uani 1 1 d . . . . .
H35A H 0.801252 0.589308 0.579361 0.059 Uiso 1 1 calc R U . . .
H35B H 0.853421 0.638656 0.538198 0.059 Uiso 1 1 calc R U . . .
C24 C 1.2464(3) -0.0652(7) 0.7185(4) 0.0406(12) Uani 0.700(3) 1 d . U P A 1
H9 H 1.293018 -0.048324 0.753220 0.049 Uiso 0.700(3) 1 calc R U P A 1
C14 C 0.7344(3) -0.0669(7) 0.4427(3) 0.0362(10) Uani 0.700(3) 1 d . U P A 1
H17 H 0.687964 -0.070566 0.404780 0.043 Uiso 0.700(3) 1 calc R U P A 1
C25 C 1.1930(3) -0.0246(7) 0.7423(4) 0.0352(11) Uani 0.700(3) 1 d . U P A 1
H8 H 1.203183 0.017879 0.793398 0.042 Uiso 0.700(3) 1 calc R U P A 1
C13 C 0.7481(2) -0.0067(6) 0.5177(3) 0.0341(8) Uani 0.700(3) 1 d . U P A 1
H16 H 0.711797 0.030364 0.531182 0.041 Uiso 0.700(3) 1 calc R U P A 1
C16 C 0.8554(3) -0.1179(4) 0.4749(3) 0.0304(7) Uani 0.700(3) 1 d . U P A 1
H19 H 0.891089 -0.154665 0.460122 0.036 Uiso 0.700(3) 1 calc R U P A 1
C22 C 1.1640(3) -0.1547(5) 0.5928(3) 0.0370(9) Uani 0.700(3) 1 d . U P A 1
H11 H 1.154193 -0.199427 0.542287 0.044 Uiso 0.700(3) 1 calc R U P A 1
C15 C 0.7868(3) -0.1224(5) 0.4210(3) 0.0369(8) Uani 0.700(3) 1 d . U P A 1
H18 H 0.775422 -0.163426 0.369262 0.044 Uiso 0.700(3) 1 calc R U P A 1
C23 C 1.2320(3) -0.1302(6) 0.6447(4) 0.0408(11) Uani 0.700(3) 1 d . U P A 1
H10 H 1.268908 -0.158222 0.629457 0.049 Uiso 0.700(3) 1 calc R U P A 1
C8 C 0.9771(3) 0.1980(4) 0.8067(2) 0.0280(7) Uani 0.700(3) 1 d . U P A 1
C3 C 1.0460(3) 0.2356(5) 0.8524(4) 0.0324(8) Uani 0.700(3) 1 d . U P A 1
C2 C 1.0939(2) 0.1516(4) 0.8247(3) 0.0325(8) Uani 0.700(3) 1 d . U P A 1
H21A H 1.123518 0.212399 0.806855 0.039 Uiso 0.700(3) 1 calc R U P A 1
H21B H 1.123762 0.090235 0.868344 0.039 Uiso 0.700(3) 1 calc R U P A 1
C7 C 0.9236(3) 0.2662(5) 0.8209(3) 0.0334(8) Uani 0.700(3) 1 d . U P A 1
H26 H 0.876673 0.241751 0.791476 0.040 Uiso 0.700(3) 1 calc R U P A 1
C6 C 0.9407(3) 0.3712(5) 0.8796(3) 0.0362(10) Uani 0.700(3) 1 d . U P A 1
H25 H 0.904741 0.417941 0.889450 0.043 Uiso 0.700(3) 1 calc R U P A 1
C5 C 1.0087(4) 0.4082(6) 0.9233(3) 0.0387(11) Uani 0.700(3) 1 d . U P A 1
H24 H 1.018986 0.480221 0.962326 0.046 Uiso 0.700(3) 1 calc R U P A 1
C4 C 1.0618(3) 0.3397(6) 0.9100(3) 0.0379(10) Uani 0.700(3) 1 d . U P A 1
H23 H 1.108620 0.364016 0.940173 0.046 Uiso 0.700(3) 1 calc R U P A 1
C1X C 0.9431(6) 0.0703(11) 0.7132(8) 0.0284(15) Uani 0.300(3) 1 d . U P A 2
C27X C 0.9284(5) -0.0105(12) 0.6429(7) 0.0285(17) Uani 0.300(3) 1 d . U P A 2
C19X C 0.9814(6) -0.0617(15) 0.6211(8) 0.0274(19) Uani 0.300(3) 1 d . U P A 2
C18X C 1.0499(6) -0.0360(12) 0.6700(7) 0.0268(17) Uani 0.300(3) 1 d . U P A 2
C10X C 1.0658(5) 0.0414(10) 0.7410(6) 0.0243(14) Uani 0.300(3) 1 d . U P A 2
C9X C 1.0130(6) 0.0968(9) 0.7617(5) 0.0255(13) Uani 0.300(3) 1 d . U P A 2
C8X C 1.0131(10) 0.2012(14) 0.8241(10) 0.0321(19) Uani 0.300(3) 1 d . U P A 2
C7X C 1.0670(7) 0.2743(13) 0.8825(8) 0.0350(17) Uani 0.300(3) 1 d . U P A 2
H8X H 1.114053 0.257240 0.891229 0.042 Uiso 0.300(3) 1 calc R U P A 2
C6X C 1.0483(8) 0.3731(13) 0.9271(8) 0.039(2) Uani 0.300(3) 1 d . U P A 2
H9X H 1.083327 0.423734 0.967929 0.046 Uiso 0.300(3) 1 calc R U P A 2
C5X C 0.9806(9) 0.3983(16) 0.9132(10) 0.040(2) Uani 0.300(3) 1 d . U P A 2
H10X H 0.970309 0.468836 0.943902 0.048 Uiso 0.300(3) 1 calc R U P A 2
C4X C 0.9263(7) 0.3273(15) 0.8573(9) 0.039(2) Uani 0.300(3) 1 d . U P A 2
H11X H 0.879650 0.344426 0.850393 0.047 Uiso 0.300(3) 1 calc R U P A 2
C3X C 0.9440(7) 0.2276(13) 0.8107(7) 0.0350(17) Uani 0.300(3) 1 d . U P A 2
C2X C 0.8976(5) 0.1473(12) 0.7421(6) 0.0367(16) Uani 0.300(3) 1 d . U P A 2
H13X H 0.848517 0.145882 0.721084 0.044 Uiso 0.300(3) 1 calc R U P A 2
C20X C 0.9534(5) -0.1303(11) 0.5380(6) 0.0371(17) Uani 0.300(3) 1 d . U P A 2
H14A H 0.965498 -0.229683 0.541326 0.044 Uiso 0.300(3) 1 calc R U P A 2
H14B H 0.970324 -0.083635 0.499800 0.044 Uiso 0.300(3) 1 calc R U P A 2
C21X C 0.8757(6) -0.1089(13) 0.5143(9) 0.0376(18) Uani 0.300(3) 1 d . U P A 2
C22X C 0.8241(7) -0.1511(14) 0.4428(8) 0.046(2) Uani 0.300(3) 1 d . U P A 2
H16X H 0.835307 -0.197380 0.402501 0.055 Uiso 0.300(3) 1 calc R U P A 2
C23X C 0.7553(8) -0.1244(16) 0.4311(8) 0.048(2) Uani 0.300(3) 1 d . U P A 2
H17X H 0.718844 -0.149795 0.382013 0.058 Uiso 0.300(3) 1 calc R U P A 2
C24X C 0.7413(7) -0.0602(17) 0.4922(11) 0.047(2) Uani 0.300(3) 1 d . U P A 2
H18X H 0.694608 -0.044076 0.485427 0.056 Uiso 0.300(3) 1 calc R U P A 2
C25X C 0.7942(6) -0.0188(16) 0.5635(9) 0.041(2) Uani 0.300(3) 1 d . U P A 2
H19X H 0.783827 0.027499 0.604338 0.049 Uiso 0.300(3) 1 calc R U P A 2
C26X C 0.8627(6) -0.0460(15) 0.5743(8) 0.0347(19) Uani 0.300(3) 1 d . U P A 2
C11X C 1.1429(4) 0.0585(9) 0.7844(5) 0.0290(14) Uani 0.300(3) 1 d . U P A 2
H21C H 1.156395 0.157280 0.789959 0.035 Uiso 0.300(3) 1 calc R U P A 2
H21D H 1.159519 0.015062 0.838555 0.035 Uiso 0.300(3) 1 calc R U P A 2
C12X C 1.1697(6) -0.0153(15) 0.7293(8) 0.0288(19) Uani 0.300(3) 1 d . U P A 2
C13X C 1.2388(7) -0.0295(13) 0.7389(9) 0.033(2) Uani 0.300(3) 1 d . U P A 2
H23X H 1.275158 0.008221 0.784397 0.039 Uiso 0.300(3) 1 calc R U P A 2
C14X C 1.2521(7) -0.1019(14) 0.6786(9) 0.037(2) Uani 0.300(3) 1 d . U P A 2
H24X H 1.298702 -0.113699 0.683743 0.045 Uiso 0.300(3) 1 calc R U P A 2
C15X C 1.1994(8) -0.1569(12) 0.6114(8) 0.0351(18) Uani 0.300(3) 1 d . U P A 2
H25X H 1.210368 -0.204503 0.571361 0.042 Uiso 0.300(3) 1 calc R U P A 2
C16X C 1.1306(6) -0.1427(11) 0.6026(6) 0.0280(15) Uani 0.300(3) 1 d . U P A 2
H26X H 1.094535 -0.180289 0.556808 0.034 Uiso 0.300(3) 1 calc R U P A 2
C17X C 1.1157(6) -0.0731(12) 0.6615(8) 0.0248(17) Uani 0.300(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1 C18 3.336(4) . ?
Cs1 C10 3.380(3) . ?
Cs1 C19 3.386(6) . ?
Cs1 O6 3.138(2) . ?
Cs1 O5 3.021(2) . ?
Cs1 O4 3.054(2) . ?
Cs1 O2 3.149(2) . ?
Cs1 O1 3.044(2) . ?
Cs1 O3 3.044(2) . ?
Cs1 C1X 3.366(9) . ?
Cs1 C27X 3.342(10) . ?
Cs1 C19X 3.391(14) . ?
C18 C10 1.446(6) . ?
C18 C19 1.409(6) . ?
C18 C17 1.441(6) . ?
C10 C9 1.420(6) . ?
C10 C11 1.431(5) . ?
C27 C19 1.400(7) . ?
C27 C1 1.412(7) . ?
C27 C26 1.461(6) . ?
C19 C20 1.507(6) . ?
C1 C9 1.413(6) . ?
C1 C2 1.499(6) . ?
C9 C8 1.461(6) . ?
C17 C12 1.436(7) . ?
C17 C16 1.393(7) . ?
C20 H13A 0.9900 . ?
C20 H13B 0.9900 . ?
C20 C21 1.516(6) . ?
C21 C26 1.398(7) . ?
C21 C22 1.397(7) . ?
C26 C25 1.401(7) . ?
C11 H14 0.9500 . ?
C11 C12 1.426(6) . ?
C12 C13 1.421(6) . ?
O6 C38 1.430(4) . ?
O6 C37 1.421(4) . ?
O5 C36 1.419(4) . ?
O5 C35 1.418(4) . ?
O4 C33 1.423(4) . ?
O4 C34 1.423(4) . ?
O2 C29 1.426(4) . ?
O2 C30 1.432(4) . ?
O1 C39 1.422(7) . ?
O1 C28 1.434(4) . ?
O3 C31 1.428(4) . ?
O3 C32 1.428(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.498(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.501(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.489(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.494(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.499(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C24 H9 0.9500 . ?
C24 C25 1.392(8) . ?
C24 C23 1.389(9) . ?
C14 H17 0.9500 . ?
C14 C13 1.389(7) . ?
C14 C15 1.400(7) . ?
C25 H8 0.9500 . ?
C13 H16 0.9500 . ?
C16 H19 0.9500 . ?
C16 C15 1.392(7) . ?
C22 H11 0.9500 . ?
C22 C23 1.391(8) . ?
C15 H18 0.9500 . ?
C23 H10 0.9500 . ?
C8 C3 1.407(7) . ?
C8 C7 1.403(7) . ?
C3 C2 1.513(7) . ?
C3 C4 1.388(8) . ?
C2 H21A 0.9900 . ?
C2 H21B 0.9900 . ?
C7 H26 0.9500 . ?
C7 C6 1.405(7) . ?
C6 H25 0.9500 . ?
C6 C5 1.383(8) . ?
C5 H24 0.9500 . ?
C5 C4 1.390(9) . ?
C4 H23 0.9500 . ?
C1X C27X 1.411(17) . ?
C1X C9X 1.410(16) . ?
C1X C2X 1.449(14) . ?
C27X C19X 1.398(17) . ?
C27X C26X 1.491(16) . ?
C19X C18X 1.387(15) . ?
C19X C20X 1.526(18) . ?
C18X C10X 1.400(14) . ?
C18X C17X 1.486(16) . ?
C10X C9X 1.396(14) . ?
C10X C11X 1.510(12) . ?
C9X C8X 1.504(19) . ?
C8X C7X 1.40(2) . ?
C8X C3X 1.40(2) . ?
C7X H8X 0.9500 . ?
C7X C6X 1.393(17) . ?
C6X H9X 0.9500 . ?
C6X C5X 1.363(19) . ?
C5X H10X 0.9500 . ?
C5X C4X 1.38(2) . ?
C4X H11X 0.9500 . ?
C4X C3X 1.412(19) . ?
C3X C2X 1.464(16) . ?
C2X H13X 0.9500 . ?
C20X H14A 0.9900 . ?
C20X H14B 0.9900 . ?
C20X C21X 1.529(15) . ?
C21X C22X 1.384(17) . ?
C21X C26X 1.347(19) . ?
C22X H16X 0.9500 . ?
C22X C23X 1.40(2) . ?
C23X H17X 0.9500 . ?
C23X C24X 1.38(2) . ?
C24X H18X 0.9500 . ?
C24X C25X 1.39(2) . ?
C25X H19X 0.9500 . ?
C25X C26X 1.396(17) . ?
C11X H21C 0.9900 . ?
C11X H21D 0.9900 . ?
C11X C12X 1.487(15) . ?
C12X C13X 1.395(17) . ?
C12X C17X 1.420(17) . ?
C13X H23X 0.9500 . ?
C13X C14X 1.400(17) . ?
C14X H24X 0.9500 . ?
C14X C15X 1.391(17) . ?
C15X H25X 0.9500 . ?
C15X C16X 1.393(16) . ?
C16X H26X 0.9500 . ?
C16X C17X 1.382(16) . ?

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
C18 Cs1 C10 24.85(10) . . ?
C18 Cs1 C19 24.18(10) . . ?
C10 Cs1 C19 42.77(11) . . ?
O6 Cs1 C18 93.58(8) . . ?
O6 Cs1 C10 103.94(9) . . ?
O6 Cs1 C19 105.50(10) . . ?
O6 Cs1 O2 102.81(6) . . ?
O6 Cs1 C1X 114.7(2) . . ?
O6 Cs1 C27X 97.77(19) . . ?
O6 Cs1 C19X 100.7(2) . . ?
O5 Cs1 C18 100.42(9) . . ?
O5 Cs1 C10 87.78(7) . . ?
O5 Cs1 C19 124.54(9) . . ?
O5 Cs1 O6 55.37(6) . . ?
O5 Cs1 O4 55.87(6) . . ?
O5 Cs1 O2 137.13(6) . . ?
O5 Cs1 O1 110.34(6) . . ?
O5 Cs1 O3 112.59(6) . . ?
O5 Cs1 C1X 91.13(17) . . ?
O5 Cs1 C27X 95.44(19) . . ?
O5 Cs1 C19X 116.9(2) . . ?
O4 Cs1 C18 134.97(9) . . ?
O4 Cs1 C10 110.35(8) . . ?
O4 Cs1 C19 147.05(10) . . ?
O4 Cs1 O6 99.29(6) . . ?
O4 Cs1 O2 100.07(6) . . ?
O4 Cs1 C1X 103.5(2) . . ?
O4 Cs1 C27X 125.3(3) . . ?
O4 Cs1 C19X 145.6(2) . . ?
O2 Cs1 C18 118.84(9) . . ?
O2 Cs1 C10 135.06(7) . . ?
O2 Cs1 C19 95.29(9) . . ?
O2 Cs1 C1X 131.06(18) . . ?
O2 Cs1 C27X 125.8(2) . . ?
O2 Cs1 C19X 102.4(2) . . ?
O1 Cs1 C18 92.21(9) . . ?
O1 Cs1 C10 116.79(9) . . ?
O1 Cs1 C19 82.17(10) . . ?
O1 Cs1 O6 55.66(6) . . ?
O1 Cs1 O4 130.35(5) . . ?
O1 Cs1 O2 55.30(7) . . ?
O1 Cs1 C1X 125.5(2) . . ?
O1 Cs1 C27X 101.9(3) . . ?
O1 Cs1 C19X 84.0(2) . . ?
O3 Cs1 C18 129.39(8) . . ?
O3 Cs1 C10 117.83(9) . . ?
O3 Cs1 C19 112.74(10) . . ?
O3 Cs1 O6 136.62(5) . . ?
O3 Cs1 O4 56.78(6) . . ?
O3 Cs1 O2 55.06(6) . . ?
O3 Cs1 O1 109.64(6) . . ?
O3 Cs1 C1X 106.4(3) . . ?
O3 Cs1 C27X 125.59(19) . . ?
O3 Cs1 C19X 119.2(2) . . ?
C1X Cs1 C19X 42.4(3) . . ?
C27X Cs1 C1X 24.3(3) . . ?
C27X Cs1 C19X 23.9(3) . . ?
C10 C18 Cs1 79.3(2) . . ?
C19 C18 Cs1 79.9(3) . . ?
C19 C18 C10 119.6(4) . . ?
C19 C18 C17 132.0(5) . . ?
C17 C18 Cs1 104.7(3) . . ?
C17 C18 C10 108.0(4) . . ?
C18 C10 Cs1 75.9(2) . . ?
C9 C10 Cs1 78.7(2) . . ?
C9 C10 C18 118.9(4) . . ?
C9 C10 C11 132.0(4) . . ?
C11 C10 Cs1 108.5(2) . . ?
C11 C10 C18 108.6(4) . . ?
C19 C27 Cs1 74.3(3) . . ?
C19 C27 C1 120.6(4) . . ?
C19 C27 C26 108.5(5) . . ?
C1 C27 Cs1 77.3(2) . . ?
C1 C27 C26 130.6(5) . . ?
C26 C27 Cs1 112.8(3) . . ?
C18 C19 Cs1 75.9(3) . . ?
C18 C19 C20 129.2(5) . . ?
C27 C19 Cs1 82.2(3) . . ?
C27 C19 C18 120.5(5) . . ?
C27 C19 C20 110.2(4) . . ?
C20 C19 Cs1 109.3(3) . . ?
C27 C1 Cs1 79.2(2) . . ?
C27 C1 C9 119.9(4) . . ?
C27 C1 C2 129.8(4) . . ?
C9 C1 Cs1 75.7(2) . . ?
C9 C1 C2 109.8(4) . . ?
C2 C1 Cs1 108.1(2) . . ?
C10 C9 Cs1 77.1(2) . . ?
C10 C9 C8 130.7(4) . . ?
C1 C9 Cs1 80.5(2) . . ?
C1 C9 C10 120.3(3) . . ?
C1 C9 C8 108.4(4) . . ?
C8 C9 Cs1 105.3(2) . . ?
C12 C17 C18 106.3(4) . . ?
C16 C17 C18 132.5(5) . . ?
C16 C17 C12 121.1(4) . . ?
C19 C20 H13A 111.3 . . ?
C19 C20 H13B 111.3 . . ?
C19 C20 C21 102.6(4) . . ?
H13A C20 H13B 109.2 . . ?
C21 C20 H13A 111.3 . . ?
C21 C20 H13B 111.3 . . ?
C26 C21 C20 109.8(4) . . ?
C22 C21 C20 129.4(5) . . ?
C22 C21 C26 120.8(4) . . ?
C21 C26 C27 108.9(5) . . ?
C21 C26 C25 119.6(5) . . ?
C25 C26 C27 131.5(5) . . ?
C10 C11 H14 126.6 . . ?
C12 C11 C10 106.7(4) . . ?
C12 C11 H14 126.6 . . ?
C11 C12 C17 110.2(4) . . ?
C13 C12 C17 118.9(5) . . ?
C13 C12 C11 130.7(4) . . ?
C38 O6 Cs1 105.9(2) . . ?
C37 O6 Cs1 100.78(16) . . ?
C37 O6 C38 112.4(3) . . ?
C36 O5 Cs1 119.4(2) . . ?
C35 O5 Cs1 119.38(18) . . ?
C35 O5 C36 111.4(3) . . ?
C33 O4 Cs1 109.11(18) . . ?
C33 O4 C34 111.1(2) . . ?
C34 O4 Cs1 110.30(18) . . ?
C29 O2 Cs1 105.58(19) . . ?
C29 O2 C30 112.6(3) . . ?
C30 O2 Cs1 103.56(17) . . ?
C39 O1 Cs1 119.2(3) . . ?
C39 O1 C28 111.9(3) . . ?
C28 O1 Cs1 119.7(2) . . ?
C31 O3 Cs1 119.6(2) . . ?
C31 O3 C32 111.3(3) . . ?
C32 O3 Cs1 116.82(18) . . ?
O1 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
O1 C39 C38 109.3(4) . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
Cs1 C38 H38A 161.5 . . ?
Cs1 C38 H38B 76.0 . . ?
O6 C38 Cs1 52.84(17) . . ?
O6 C38 C39 109.1(3) . . ?
O6 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C39 C38 Cs1 84.5(3) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
Cs1 C37 H37A 69.0 . . ?
Cs1 C37 H37B 161.5 . . ?
O6 C37 Cs1 56.92(14) . . ?
O6 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
O6 C37 C36 108.9(3) . . ?
H37A C37 H37B 108.3 . . ?
C36 C37 Cs1 87.70(18) . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
Cs1 C36 H36A 111.2 . . ?
Cs1 C36 H36B 137.9 . . ?
O5 C36 C37 109.5(3) . . ?
O5 C36 H36A 109.8 . . ?
O5 C36 H36B 109.8 . . ?
C37 C36 Cs1 69.78(17) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
O3 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
O3 C31 C30 110.0(3) . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
Cs1 C29 H29A 75.0 . . ?
Cs1 C29 H29B 161.4 . . ?
O2 C29 Cs1 53.17(15) . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C28 109.1(3) . . ?
H29A C29 H29B 108.3 . . ?
C28 C29 Cs1 85.21(19) . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
O1 C28 C29 109.5(3) . . ?
O1 C28 H28A 109.8 . . ?
O1 C28 H28B 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
Cs1 C33 H33A 80.1 . . ?
Cs1 C33 H33B 159.4 . . ?
O4 C33 Cs1 49.98(14) . . ?
O4 C33 H33A 109.7 . . ?
O4 C33 H33B 109.7 . . ?
O4 C33 C32 109.7(2) . . ?
H33A C33 H33B 108.2 . . ?
C32 C33 Cs1 83.82(19) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
Cs1 C30 H30A 161.5 . . ?
Cs1 C30 H30B 72.2 . . ?
O2 C30 Cs1 54.66(14) . . ?
O2 C30 C31 108.7(3) . . ?
O2 C30 H30A 110.0 . . ?
O2 C30 H30B 110.0 . . ?
C31 C30 Cs1 86.4(2) . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
Cs1 C34 H34A 158.7 . . ?
Cs1 C34 H34B 81.1 . . ?
O4 C34 Cs1 49.08(14) . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
O4 C34 C35 109.2(3) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 Cs1 83.52(18) . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
Cs1 C32 H32A 101.1 . . ?
Cs1 C32 H32B 146.9 . . ?
O3 C32 C33 110.7(3) . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
C33 C32 Cs1 73.72(18) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
Cs1 C35 H35A 144.9 . . ?
Cs1 C35 H35B 102.7 . . ?
O5 C35 C34 110.0(3) . . ?
O5 C35 H35A 109.7 . . ?
O5 C35 H35B 109.7 . . ?
C34 C35 Cs1 74.07(17) . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C25 C24 H9 119.7 . . ?
C23 C24 H9 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C13 C14 H17 118.9 . . ?
C13 C14 C15 122.2(5) . . ?
C15 C14 H17 118.9 . . ?
C26 C25 H8 120.3 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H8 120.3 . . ?
C12 C13 H16 120.8 . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H16 120.8 . . ?
C17 C16 H19 120.5 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H19 120.5 . . ?
C21 C22 H11 120.5 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H11 120.5 . . ?
C14 C15 H18 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H18 119.8 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H10 119.7 . . ?
C22 C23 H10 119.7 . . ?
C3 C8 C9 108.9(5) . . ?
C7 C8 C9 131.9(5) . . ?
C7 C8 C3 119.0(4) . . ?
C8 C3 C2 109.3(5) . . ?
C4 C3 C8 121.3(4) . . ?
C4 C3 C2 129.3(5) . . ?
C1 C2 C3 103.4(4) . . ?
C1 C2 H21A 111.1 . . ?
C1 C2 H21B 111.1 . . ?
C3 C2 H21A 111.1 . . ?
C3 C2 H21B 111.1 . . ?
H21A C2 H21B 109.0 . . ?
C8 C7 H26 120.6 . . ?
C8 C7 C6 118.7(5) . . ?
C6 C7 H26 120.6 . . ?
C7 C6 H25 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 H25 119.2 . . ?
C6 C5 H24 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C4 C5 H24 120.1 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H23 120.2 . . ?
C5 C4 H23 120.2 . . ?
C27X C1X Cs1 76.9(5) . . ?
C27X C1X C2X 130.6(11) . . ?
C9X C1X Cs1 80.7(5) . . ?
C9X C1X C27X 118.2(8) . . ?
C9X C1X C2X 110.8(11) . . ?
C2X C1X Cs1 106.4(6) . . ?
C1X C27X Cs1 78.8(6) . . ?
C1X C27X C26X 132.9(11) . . ?
C19X C27X Cs1 80.0(7) . . ?
C19X C27X C1X 121.1(10) . . ?
C19X C27X C26X 105.6(12) . . ?
C26X C27X Cs1 105.2(7) . . ?
C27X C19X Cs1 76.0(7) . . ?
C27X C19X C20X 112.0(10) . . ?
C18X C19X Cs1 81.9(8) . . ?
C18X C19X C27X 119.9(13) . . ?
C18X C19X C20X 127.8(11) . . ?
C20X C19X Cs1 106.5(7) . . ?
C19X C18X Cs1 74.8(7) . . ?
C19X C18X C10X 119.9(12) . . ?
C19X C18X C17X 131.8(11) . . ?
C10X C18X Cs1 79.9(6) . . ?
C10X C18X C17X 108.2(11) . . ?
C17X C18X Cs1 114.5(7) . . ?
C18X C10X Cs1 77.0(6) . . ?
C18X C10X C11X 111.3(9) . . ?
C9X C10X Cs1 75.1(5) . . ?
C9X C10X C18X 120.4(10) . . ?
C9X C10X C11X 128.3(9) . . ?
C11X C10X Cs1 116.3(5) . . ?
C1X C9X Cs1 75.3(5) . . ?
C1X C9X C8X 106.6(12) . . ?
C10X C9X Cs1 81.7(5) . . ?
C10X C9X C1X 120.4(9) . . ?
C10X C9X C8X 132.5(12) . . ?
C8X C9X Cs1 105.3(6) . . ?
C7X C8X C9X 131.7(15) . . ?
C3X C8X C9X 106.7(14) . . ?
C3X C8X C7X 121.5(14) . . ?
C8X C7X H8X 121.6 . . ?
C6X C7X C8X 116.8(13) . . ?
C6X C7X H8X 121.6 . . ?
C7X C6X H9X 119.4 . . ?
C5X C6X C7X 121.1(14) . . ?
C5X C6X H9X 119.4 . . ?
C6X C5X H10X 118.1 . . ?
C6X C5X C4X 123.7(14) . . ?
C4X C5X H10X 118.1 . . ?
C5X C4X H11X 122.0 . . ?
C5X C4X C3X 116.1(12) . . ?
C3X C4X H11X 122.0 . . ?
C8X C3X C4X 120.7(12) . . ?
C8X C3X C2X 111.0(13) . . ?
C4X C3X C2X 128.2(13) . . ?
C1X C2X C3X 104.8(11) . . ?
C1X C2X H13X 127.6 . . ?
C3X C2X H13X 127.6 . . ?
C19X C20X H14A 111.6 . . ?
C19X C20X H14B 111.6 . . ?
C19X C20X C21X 100.6(10) . . ?
H14A C20X H14B 109.4 . . ?
C21X C20X H14A 111.6 . . ?
C21X C20X H14B 111.6 . . ?
C22X C21X C20X 126.0(14) . . ?
C26X C21X C20X 110.8(11) . . ?
C26X C21X C22X 123.1(13) . . ?
C21X C22X H16X 120.7 . . ?
C21X C22X C23X 118.7(14) . . ?
C23X C22X H16X 120.7 . . ?
C22X C23X H17X 120.6 . . ?
C24X C23X C22X 118.7(12) . . ?
C24X C23X H17X 120.6 . . ?
C23X C24X H18X 119.3 . . ?
C23X C24X C25X 121.3(13) . . ?
C25X C24X H18X 119.3 . . ?
C24X C25X H19X 120.4 . . ?
C24X C25X C26X 119.3(15) . . ?
C26X C25X H19X 120.4 . . ?
C21X C26X C27X 111.0(12) . . ?
C21X C26X C25X 118.8(13) . . ?
C25X C26X C27X 130.2(14) . . ?
C10X C11X H21C 111.4 . . ?
C10X C11X H21D 111.4 . . ?
H21C C11X H21D 109.3 . . ?
C12X C11X C10X 101.9(8) . . ?
C12X C11X H21C 111.4 . . ?
C12X C11X H21D 111.4 . . ?
C13X C12X C11X 126.8(12) . . ?
C13X C12X C17X 121.1(12) . . ?
C17X C12X C11X 112.1(9) . . ?
C12X C13X H23X 121.5 . . ?
C12X C13X C14X 117.1(13) . . ?
C14X C13X H23X 121.5 . . ?
C13X C14X H24X 118.9 . . ?
C15X C14X C13X 122.1(13) . . ?
C15X C14X H24X 118.9 . . ?
C14X C15X H25X 119.8 . . ?
C14X C15X C16X 120.3(11) . . ?
C16X C15X H25X 119.8 . . ?
C15X C16X H26X 120.5 . . ?
C17X C16X C15X 119.0(10) . . ?
C17X C16X H26X 120.5 . . ?
C12X C17X C18X 106.5(11) . . ?
C16X C17X C18X 133.1(12) . . ?
C16X C17X C12X 120.4(11) . . ?

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
Cs1 C18 C10 C9 -68.3(3) . . . . ?
Cs1 C18 C10 C11 105.1(3) . . . . ?
Cs1 C18 C19 C27 71.9(5) . . . . ?
Cs1 C18 C19 C20 -103.6(5) . . . . ?
Cs1 C18 C17 C12 -85.7(4) . . . . ?
Cs1 C18 C17 C16 92.1(6) . . . . ?
Cs1 C10 C9 C1 -70.8(3) . . . . ?
Cs1 C10 C9 C8 99.2(4) . . . . ?
Cs1 C10 C11 C12 78.6(3) . . . . ?
Cs1 C27 C19 C18 -68.6(4) . . . . ?
Cs1 C27 C19 C20 107.7(4) . . . . ?
Cs1 C27 C1 C9 66.4(3) . . . . ?
Cs1 C27 C1 C2 -104.7(4) . . . . ?
Cs1 C27 C26 C21 -78.7(4) . . . . ?
Cs1 C27 C26 C25 100.5(6) . . . . ?
Cs1 C19 C20 C21 89.6(3) . . . . ?
Cs1 C1 C9 C10 69.0(3) . . . . ?
Cs1 C1 C9 C8 -103.0(3) . . . . ?
Cs1 C1 C2 C3 78.0(3) . . . . ?
Cs1 C9 C8 C3 -84.1(3) . . . . ?
Cs1 C9 C8 C7 90.8(5) . . . . ?
Cs1 O6 C38 C39 -67.1(4) . . . . ?
Cs1 O6 C37 C36 74.1(2) . . . . ?
Cs1 O5 C36 C37 20.5(3) . . . . ?
Cs1 O5 C35 C34 -33.3(3) . . . . ?
Cs1 O4 C33 C32 63.2(3) . . . . ?
Cs1 O4 C34 C35 -62.6(3) . . . . ?
Cs1 O2 C29 C28 68.3(3) . . . . ?
Cs1 O2 C30 C31 -71.4(3) . . . . ?
Cs1 O1 C39 C38 -33.4(3) . . . . ?
Cs1 O1 C28 C29 30.1(3) . . . . ?
Cs1 O3 C31 C30 -24.6(3) . . . . ?
Cs1 O3 C32 C33 34.9(3) . . . . ?
Cs1 C37 C36 O5 -14.5(2) . . . . ?
Cs1 C29 C28 O1 -20.5(2) . . . . ?
Cs1 C33 C32 O3 -24.5(2) . . . . ?
Cs1 C34 C35 O5 22.6(2) . . . . ?
Cs1 C1X C27X C19X 71.0(10) . . . . ?
Cs1 C1X C27X C26X -100.5(12) . . . . ?
Cs1 C1X C9X C10X -71.0(8) . . . . ?
Cs1 C1X C9X C8X 102.0(7) . . . . ?
Cs1 C1X C2X C3X -84.4(8) . . . . ?
Cs1 C27X C19X C18X 72.0(11) . . . . ?
Cs1 C27X C19X C20X -102.4(10) . . . . ?
Cs1 C27X C26X C21X 81.3(10) . . . . ?
Cs1 C27X C26X C25X -95.7(14) . . . . ?
Cs1 C19X C18X C10X 68.5(10) . . . . ?
Cs1 C19X C18X C17X -109.4(13) . . . . ?
Cs1 C19X C20X C21X -80.4(8) . . . . ?
Cs1 C18X C10X C9X 63.8(8) . . . . ?
Cs1 C18X C10X C11X -113.5(6) . . . . ?
Cs1 C18X C17X C12X 87.1(10) . . . . ?
Cs1 C18X C17X C16X -90.2(13) . . . . ?
Cs1 C10X C9X C1X 67.6(7) . . . . ?
Cs1 C10X C9X C8X -103.3(11) . . . . ?
Cs1 C10X C11X C12X -84.3(8) . . . . ?
Cs1 C9X C8X C7X -94.2(14) . . . . ?
Cs1 C9X C8X C3X 80.6(9) . . . . ?
C18 C10 C9 Cs1 66.7(3) . . . . ?
C18 C10 C9 C1 -4.1(5) . . . . ?
C18 C10 C9 C8 165.9(4) . . . . ?
C18 C10 C11 C12 -2.3(4) . . . . ?
C18 C19 C20 C21 176.8(5) . . . . ?
C18 C17 C12 C11 1.1(5) . . . . ?
C18 C17 C12 C13 178.0(4) . . . . ?
C18 C17 C16 C15 -177.9(5) . . . . ?
C10 C18 C19 Cs1 -71.4(3) . . . . ?
C10 C18 C19 C27 0.5(7) . . . . ?
C10 C18 C19 C20 -175.0(5) . . . . ?
C10 C18 C17 C12 -2.5(5) . . . . ?
C10 C18 C17 C16 175.4(5) . . . . ?
C10 C9 C8 C3 -170.1(4) . . . . ?
C10 C9 C8 C7 4.8(7) . . . . ?
C10 C11 C12 C17 0.7(5) . . . . ?
C10 C11 C12 C13 -175.7(5) . . . . ?
C27 C19 C20 C21 1.0(5) . . . . ?
C27 C1 C9 Cs1 -68.3(3) . . . . ?
C27 C1 C9 C10 0.7(5) . . . . ?
C27 C1 C9 C8 -171.4(3) . . . . ?
C27 C1 C2 C3 168.9(4) . . . . ?
C27 C26 C25 C24 -177.6(5) . . . . ?
C19 C18 C10 Cs1 71.8(4) . . . . ?
C19 C18 C10 C9 3.5(6) . . . . ?
C19 C18 C10 C11 176.8(4) . . . . ?
C19 C18 C17 C12 -175.3(5) . . . . ?
C19 C18 C17 C16 2.6(9) . . . . ?
C19 C27 C1 Cs1 -63.0(4) . . . . ?
C19 C27 C1 C9 3.4(6) . . . . ?
C19 C27 C1 C2 -167.7(4) . . . . ?
C19 C27 C26 C21 1.6(6) . . . . ?
C19 C27 C26 C25 -179.2(6) . . . . ?
C19 C20 C21 C26 0.0(5) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C1 C27 C19 Cs1 64.5(4) . . . . ?
C1 C27 C19 C18 -4.0(7) . . . . ?
C1 C27 C19 C20 172.3(4) . . . . ?
C1 C27 C26 C21 -171.4(4) . . . . ?
C1 C27 C26 C25 7.8(9) . . . . ?
C1 C9 C8 C3 0.8(4) . . . . ?
C1 C9 C8 C7 175.7(4) . . . . ?
C9 C10 C11 C12 169.9(4) . . . . ?
C9 C1 C2 C3 -2.9(4) . . . . ?
C9 C8 C3 C2 -2.7(4) . . . . ?
C9 C8 C3 C4 174.5(4) . . . . ?
C9 C8 C7 C6 -173.4(4) . . . . ?
C17 C18 C10 Cs1 -102.1(3) . . . . ?
C17 C18 C10 C9 -170.4(4) . . . . ?
C17 C18 C10 C11 3.0(4) . . . . ?
C17 C18 C19 Cs1 100.7(5) . . . . ?
C17 C18 C19 C27 172.7(5) . . . . ?
C17 C18 C19 C20 -2.9(9) . . . . ?
C17 C12 C13 C14 0.4(7) . . . . ?
C17 C16 C15 C14 0.6(7) . . . . ?
C20 C21 C26 C27 -1.0(5) . . . . ?
C20 C21 C26 C25 179.7(4) . . . . ?
C20 C21 C22 C23 179.3(4) . . . . ?
C21 C26 C25 C24 1.6(8) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C26 C27 C19 Cs1 -109.3(3) . . . . ?
C26 C27 C19 C18 -177.9(5) . . . . ?
C26 C27 C19 C20 -1.6(6) . . . . ?
C26 C27 C1 Cs1 109.3(5) . . . . ?
C26 C27 C1 C9 175.7(4) . . . . ?
C26 C27 C1 C2 4.6(8) . . . . ?
C26 C21 C22 C23 0.0(7) . . . . ?
C11 C10 C9 Cs1 -104.7(4) . . . . ?
C11 C10 C9 C1 -175.6(4) . . . . ?
C11 C10 C9 C8 -5.6(7) . . . . ?
C11 C12 C13 C14 176.5(5) . . . . ?
C12 C17 C16 C15 -0.3(7) . . . . ?
O6 C37 C36 Cs1 -53.76(19) . . . . ?
O6 C37 C36 O5 -68.3(3) . . . . ?
O4 C33 C32 Cs1 -43.4(2) . . . . ?
O4 C33 C32 O3 -68.0(3) . . . . ?
O4 C34 C35 Cs1 42.5(2) . . . . ?
O4 C34 C35 O5 65.1(4) . . . . ?
O2 C29 C28 O1 -68.8(3) . . . . ?
O1 C39 C38 Cs1 22.8(2) . . . . ?
O1 C39 C38 O6 70.4(4) . . . . ?
O3 C31 C30 Cs1 17.1(2) . . . . ?
O3 C31 C30 O2 67.9(3) . . . . ?
C39 O1 C28 C29 176.5(3) . . . . ?
C38 O6 C37 Cs1 112.3(3) . . . . ?
C38 O6 C37 C36 -173.5(3) . . . . ?
C37 O6 C38 Cs1 -109.1(2) . . . . ?
C37 O6 C38 C39 -176.3(3) . . . . ?
C36 O5 C35 Cs1 -145.6(3) . . . . ?
C36 O5 C35 C34 -178.9(3) . . . . ?
C31 O3 C32 Cs1 142.3(3) . . . . ?
C31 O3 C32 C33 177.2(3) . . . . ?
C29 O2 C30 Cs1 -113.6(2) . . . . ?
C29 O2 C30 C31 175.1(3) . . . . ?
C28 O1 C39 C38 -180.0(3) . . . . ?
C33 O4 C34 Cs1 -121.1(2) . . . . ?
C33 O4 C34 C35 176.2(3) . . . . ?
C30 O2 C29 Cs1 112.3(2) . . . . ?
C30 O2 C29 C28 -179.3(3) . . . . ?
C34 O4 C33 Cs1 121.8(2) . . . . ?
C34 O4 C33 C32 -174.9(3) . . . . ?
C32 O3 C31 C30 -165.8(3) . . . . ?
C35 O5 C36 Cs1 145.6(3) . . . . ?
C35 O5 C36 C37 166.0(3) . . . . ?
C25 C24 C23 C22 0.6(9) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C16 C17 C12 C11 -177.1(4) . . . . ?
C16 C17 C12 C13 -0.2(7) . . . . ?
C22 C21 C26 C27 178.5(4) . . . . ?
C22 C21 C26 C25 -0.8(7) . . . . ?
C15 C14 C13 C12 0.0(8) . . . . ?
C23 C24 C25 C26 -1.5(9) . . . . ?
C8 C3 C2 C1 3.4(4) . . . . ?
C8 C3 C4 C5 0.3(7) . . . . ?
C8 C7 C6 C5 -0.2(7) . . . . ?
C3 C8 C7 C6 1.0(6) . . . . ?
C2 C1 C9 Cs1 104.4(3) . . . . ?
C2 C1 C9 C10 173.4(3) . . . . ?
C2 C1 C9 C8 1.4(4) . . . . ?
C2 C3 C4 C5 176.9(5) . . . . ?
C7 C8 C3 C2 -178.3(4) . . . . ?
C7 C8 C3 C4 -1.1(6) . . . . ?
C7 C6 C5 C4 -0.6(7) . . . . ?
C6 C5 C4 C3 0.6(7) . . . . ?
C4 C3 C2 C1 -173.6(4) . . . . ?
C1X C27X C19X Cs1 -70.4(9) . . . . ?
C1X C27X C19X C18X 1.6(18) . . . . ?
C1X C27X C19X C20X -172.8(9) . . . . ?
C1X C27X C26X C21X 170.1(11) . . . . ?
C1X C27X C26X C25X -7(2) . . . . ?
C1X C9X C8X C7X -173.2(13) . . . . ?
C1X C9X C8X C3X 1.7(12) . . . . ?
C27X C1X C9X Cs1 69.6(8) . . . . ?
C27X C1X C9X C10X -1.4(13) . . . . ?
C27X C1X C9X C8X 171.6(9) . . . . ?
C27X C1X C2X C3X -170.9(10) . . . . ?
C27X C19X C18X Cs1 -68.7(11) . . . . ?
C27X C19X C18X C10X -0.2(18) . . . . ?
C27X C19X C18X C17X -178.2(12) . . . . ?
C27X C19X C20X C21X 0.9(13) . . . . ?
C19X C27X C26X C21X -2.4(14) . . . . ?
C19X C27X C26X C25X -179.4(14) . . . . ?
C19X C18X C10X Cs1 -65.8(10) . . . . ?
C19X C18X C10X C9X -2.0(16) . . . . ?
C19X C18X C10X C11X -179.3(10) . . . . ?
C19X C18X C17X C12X 178.2(13) . . . . ?
C19X C18X C17X C16X 1(2) . . . . ?
C19X C20X C21X C22X 179.7(11) . . . . ?
C19X C20X C21X C26X -2.4(12) . . . . ?
C18X C19X C20X C21X -173.0(13) . . . . ?
C18X C10X C9X Cs1 -64.8(9) . . . . ?
C18X C10X C9X C1X 2.8(13) . . . . ?
C18X C10X C9X C8X -168.0(11) . . . . ?
C18X C10X C11X C12X 1.2(11) . . . . ?
C10X C18X C17X C12X 0.1(13) . . . . ?
C10X C18X C17X C16X -177.1(11) . . . . ?
C10X C9X C8X C7X -1(2) . . . . ?
C10X C9X C8X C3X 173.4(10) . . . . ?
C10X C11X C12X C13X 178.4(13) . . . . ?
C10X C11X C12X C17X -1.2(12) . . . . ?
C9X C1X C27X Cs1 -71.8(7) . . . . ?
C9X C1X C27X C19X -0.8(15) . . . . ?
C9X C1X C27X C26X -172.3(10) . . . . ?
C9X C1X C2X C3X 1.8(10) . . . . ?
C9X C10X C11X C12X -175.8(10) . . . . ?
C9X C8X C7X C6X 174.9(12) . . . . ?
C9X C8X C3X C4X -176.9(10) . . . . ?
C9X C8X C3X C2X -0.6(13) . . . . ?
C8X C7X C6X C5X -1.1(18) . . . . ?
C8X C3X C2X C1X -0.7(12) . . . . ?
C7X C8X C3X C4X -1.4(18) . . . . ?
C7X C8X C3X C2X 174.9(11) . . . . ?
C7X C6X C5X C4X 2(2) . . . . ?
C6X C5X C4X C3X -3(2) . . . . ?
C5X C4X C3X C8X 2.2(18) . . . . ?
C5X C4X C3X C2X -173.3(11) . . . . ?
C4X C3X C2X C1X 175.3(11) . . . . ?
C3X C8X C7X C6X 0.7(18) . . . . ?
C2X C1X C27X Cs1 100.5(10) . . . . ?
C2X C1X C27X C19X 171.4(11) . . . . ?
C2X C1X C27X C26X 0.0(18) . . . . ?
C2X C1X C9X Cs1 -104.1(7) . . . . ?
C2X C1X C9X C10X -175.1(8) . . . . ?
C2X C1X C9X C8X -2.1(11) . . . . ?
C20X C19X C18X Cs1 104.7(13) . . . . ?
C20X C19X C18X C10X 173.2(11) . . . . ?
C20X C19X C18X C17X -5(2) . . . . ?
C20X C21X C22X C23X 179.4(11) . . . . ?
C20X C21X C26X C27X 3.0(13) . . . . ?
C20X C21X C26X C25X -179.6(11) . . . . ?
C21X C22X C23X C24X -1.8(18) . . . . ?
C22X C21X C26X C27X -179.0(10) . . . . ?
C22X C21X C26X C25X -1.6(19) . . . . ?
C22X C23X C24X C25X 2(2) . . . . ?
C23X C24X C25X C26X -2(2) . . . . ?
C24X C25X C26X C27X 178.4(13) . . . . ?
C24X C25X C26X C21X 2(2) . . . . ?
C26X C27X C19X Cs1 103.2(7) . . . . ?
C26X C27X C19X C18X 175.1(11) . . . . ?
C26X C27X C19X C20X 0.7(13) . . . . ?
C26X C21X C22X C23X 1.7(18) . . . . ?
C11X C10X C9X Cs1 112.0(9) . . . . ?
C11X C10X C9X C1X 179.6(8) . . . . ?
C11X C10X C9X C8X 8.7(16) . . . . ?
C11X C12X C13X C14X -179.0(12) . . . . ?
C11X C12X C17X C18X 0.8(14) . . . . ?
C11X C12X C17X C16X 178.4(10) . . . . ?
C12X C13X C14X C15X 0(2) . . . . ?
C13X C12X C17X C18X -178.9(12) . . . . ?
C13X C12X C17X C16X -1.3(19) . . . . ?
C13X C14X C15X C16X -0.7(19) . . . . ?
C14X C15X C16X C17X 0.0(17) . . . . ?
C15X C16X C17X C18X 177.8(12) . . . . ?
C15X C16X C17X C12X 0.9(16) . . . . ?
C17X C18X C10X Cs1 112.6(8) . . . . ?
C17X C18X C10X C9X 176.4(9) . . . . ?
C17X C18X C10X C11X -0.9(12) . . . . ?
C17X C12X C13X C14X 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#=====================================================================
# start Validation Reply Form
_vrf_ABSMU01_truxene_Cs          
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.41329 A). 
;
_vrf_PLAT092_truxene_Cs          
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.41329 A). 
;
_vrf_PLAT933_truxene_Cs          
;
RESPONSE: 
These reflections were omitted during refinement 
since they are truncated by the beam stop.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_str2973
_database_code_depnum_ccdc_archive 'CCDC 2289540'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT910_str2973             
;
RESPONSE: 
Data completeness is 99.8%, data-to-parameter ratio is almost 
11, and data redundancy is higher than 11, which are 
good enough to guarantee a reliable structure refinement.
;


_vrf_PLAT906_str2973             
;
RESPONSE: 
The K value is large only for weak reflections with
Fc/Fcmax lower than 0.021.
;

# end Validation Reply Form 
#===================================================================

_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H64 Cs2 O12'
_chemical_formula_sum            'C51 H64 Cs2 O12'
_chemical_formula_weight         1134.84
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0136(10)
_cell_length_b                   12.7649(6)
_cell_length_c                   21.1357(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.744(2)
_cell_angle_gamma                90
_cell_volume                     4970.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.6987
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8828.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10973
_reflns_number_total             12308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         12308
_refine_ls_number_restraints     3277
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.7241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-C26 \\sim C8A-C26A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C21 \\sim C1A-C21A
 with sigma of 0.02
 C9-C21 \\sim C9A-C21A
 with sigma of 0.04
 C2-C18 \\sim C2A-C18A
 with sigma of 0.02
 C13-C22 \\sim C13A-C22A
 with sigma of 0.04
 C3-C11 \\sim C3A-C11A
 with sigma of 0.02
 C3-C22 \\sim C3A-C22A
 with sigma of 0.02
 C16-C23 \\sim C16A-C23A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C4-C15 \\sim C4A-C15A
 with sigma of 0.02
 C4-C25 \\sim C4A-C25A
 with sigma of 0.02
 C6-C20 \\sim C6A-C20A
 with sigma of 0.04
 C5-C14 \\sim C5A-C14A
 with sigma of 0.02
 C5-C18 \\sim C5A-C18A
 with sigma of 0.02
 C5-C24 \\sim C5A-C24A
 with sigma of 0.02
 C11-C25 \\sim C11A-C25A
 with sigma of 0.04
 C12-C20 \\sim C12A-C20A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C6-C16 \\sim C6A-C16A
 with sigma of 0.02
 C15-C25 \\sim C15A-C25A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 C7-C24 \\sim C7A-C24A
 with sigma of 0.02
 C8-C17 \\sim C8A-C17A
 with sigma of 0.02
 C9-C14 \\sim C9A-C14A
 with sigma of 0.02
 C7-C23 \\sim C7A-C23A
 with sigma of 0.04
 C8-C16 \\sim C8A-C16A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C10-C15 \\sim C10A-C15A
 with sigma of 0.02
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C10-C26 \\sim C10A-C26A
 with sigma of 0.02
 C9-C25 \\sim C9A-C25A
 with sigma of 0.04
 C10-C17 \\sim C10A-C17A
 with sigma of 0.04
 C11-C19 \\sim C11A-C19A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C12-C23 \\sim C12A-C23A
 with sigma of 0.02
 C12-C15 \\sim C12A-C15A
 with sigma of 0.04
 C12-C26 \\sim C12A-C26A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.02
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C13-C19 \\sim C13A-C19A
 with sigma of 0.02
 C13-C27 \\sim C13A-C27A
 with sigma of 0.02
 C15-C27 \\sim C15A-C27A
 with sigma of 0.04
 C14-C21 \\sim C14A-C21A
 with sigma of 0.02
 C16-C20 \\sim C16A-C20A
 with sigma of 0.02
 C17-C23 \\sim C17A-C23A
 with sigma of 0.02
 C17-C26 \\sim C17A-C26A
 with sigma of 0.02
 C6-C17 \\sim C6A-C17A
 with sigma of 0.04
 C19-C25 \\sim C19A-C25A
 with sigma of 0.02
 C7-C14 \\sim C7A-C14A
 with sigma of 0.04
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C8-C23 \\sim C8A-C23A
 with sigma of 0.04
 C22-C27 \\sim C22A-C27A
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.04
 C9-C24 \\sim C9A-C24A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C10-C23 \\sim C10A-C23A
 with sigma of 0.04
 C11-C22 \\sim C11A-C22A
 with sigma of 0.04
 C12-C17 \\sim C12A-C17A
 with sigma of 0.04
 C12-C24 \\sim C12A-C24A
 with sigma of 0.04
 C13-C25 \\sim C13A-C25A
 with sigma of 0.04
 C14-C24 \\sim C14A-C24A
 with sigma of 0.04
 C15-C19 \\sim C15A-C19A
 with sigma of 0.04
 C15-C26 \\sim C15A-C26A
 with sigma of 0.04
 C17-C20 \\sim C17A-C20A
 with sigma of 0.04
 C1-C14 \\sim C1A-C14A
 with sigma of 0.04
 C18-C24 \\sim C18A-C24A
 with sigma of 0.04
 C1-C18 \\sim C1A-C18A
 with sigma of 0.04
 C19-C27 \\sim C19A-C27A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C2-C21 \\sim C2A-C21A
 with sigma of 0.04
 C3-C19 \\sim C3A-C19A
 with sigma of 0.04
 C3-C27 \\sim C3A-C27A
 with sigma of 0.04
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C4-C13 \\sim C4A-C13A
 with sigma of 0.04
 C4-C14 \\sim C4A-C14A
 with sigma of 0.04
 C4-C19 \\sim C4A-C19A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C21 \\sim C5A-C21A
 with sigma of 0.04
 O005-C00J \\sim O0-C00K
 with sigma of 0.02
 O005-C00Y \\sim O0-C1B
 with sigma of 0.02
 C00J-C00Y \\sim C00K-C1B
 with sigma of 0.04
 C00W-C016 \\sim C00X-C1D
 with sigma of 0.04
 O005-C00W \\sim O0-C00X
 with sigma of 0.04
 O008-C00J \\sim O1-C00K
 with sigma of 0.04
 Cs2-O005 \\sim Cs2-O0
 with sigma of 0.02
 O00B-C01I \\sim O2-C01J
 with sigma of 0.04
 O00C-C00Y \\sim O3-C1B
 with sigma of 0.04
 O00D-C015 \\sim O4-C1C
 with sigma of 0.04
 C01I-C01T \\sim C01J-C01U
 with sigma of 0.04
 O00E-C01O \\sim O00F-C01P
 with sigma of 0.04
 C00F-C015 \\sim C28-C1C
 with sigma of 0.04
 O008-C00F \\sim O1-C28
 with sigma of 0.02
 O008-C015 \\sim O1-C1C
 with sigma of 0.02
 O00B-C011 \\sim O2-C0
 with sigma of 0.02
 O00B-C01B \\sim O2-C01C
 with sigma of 0.02
 O005-C00F \\sim O0-C28
 with sigma of 0.04
 O00C-C00W \\sim O3-C00X
 with sigma of 0.02
 O00C-C016 \\sim O3-C1D
 with sigma of 0.02
 O008-C01E \\sim O1-C01F
 with sigma of 0.04
 O00B-C016 \\sim O2-C1D
 with sigma of 0.04
 O00D-C01E \\sim O4-C01F
 with sigma of 0.02
 O00D-C01O \\sim O4-C01P
 with sigma of 0.02
 O00C-C011 \\sim O3-C0
 with sigma of 0.04
 O00E-C01I \\sim O00F-C01J
 with sigma of 0.02
 O00E-C01T \\sim O00F-C01U
 with sigma of 0.02
 O00D-C01T \\sim O4-C01U
 with sigma of 0.04
 C00F-C00J \\sim C28-C00K
 with sigma of 0.02
 O00E-C01B \\sim O00F-C01C
 with sigma of 0.04
 C00W-C00Y \\sim C00X-C1B
 with sigma of 0.02
 C011-C016 \\sim C0-C1D
 with sigma of 0.02
 C011-C01B \\sim C0-C01C
 with sigma of 0.04
 C015-C01E \\sim C1C-C01F
 with sigma of 0.02
 C01B-C01I \\sim C01C-C01J
 with sigma of 0.02
 C01E-C01O \\sim C01F-C01P
 with sigma of 0.04
 C01O-C01T \\sim C01P-C01U
 with sigma of 0.02
 O003-C00H \\sim O5-C1E
 with sigma of 0.02
 O003-C00I \\sim O5-C1F
 with sigma of 0.02
 O004-C00G \\sim O6-C29
 with sigma of 0.02
 O004-C00P \\sim O6-C00Q
 with sigma of 0.02
 O006-C00M \\sim O7-C1G
 with sigma of 0.02
 O006-C013 \\sim O7-C1J
 with sigma of 0.02
 O00A-C013 \\sim O10-C1J
 with sigma of 0.04
 O004-C00N \\sim O6-C1H
 with sigma of 0.04
 O006-C01D \\sim O7-C1L
 with sigma of 0.04
 C00H-C00I \\sim C1E-C1F
 with sigma of 0.04
 C013-C01D \\sim C1J-C1L
 with sigma of 0.02
 C00M-C013 \\sim C1G-C1J
 with sigma of 0.04
 O003-C00S \\sim O5-C00T
 with sigma of 0.04
 C00O-C014 \\sim C1I-C1K
 with sigma of 0.04
 O007-C00P \\sim O8-C00Q
 with sigma of 0.04
 O009-C00Z \\sim O9-C00{
 with sigma of 0.04
 O003-C00G \\sim O5-C29
 with sigma of 0.04
 O004-C00I \\sim O6-C1F
 with sigma of 0.04
 O006-C00O \\sim O7-C1I
 with sigma of 0.04
 O007-C014 \\sim O8-C1K
 with sigma of 0.04
 O009-C00M \\sim O9-C1G
 with sigma of 0.04
 C00Z-C014 \\sim C00{-C1K
 with sigma of 0.02
 O00A-C00H \\sim O10-C1E
 with sigma of 0.04
 O007-C00N \\sim O8-C1H
 with sigma of 0.02
 O007-C00Z \\sim O8-C00{
 with sigma of 0.02
 C00G-C00P \\sim C29-C00Q
 with sigma of 0.04
 O009-C00O \\sim O9-C1I
 with sigma of 0.02
 O009-C014 \\sim O9-C1K
 with sigma of 0.02
 C00N-C00Z \\sim C1H-C00{
 with sigma of 0.04
 O00A-C00S \\sim O10-C00T
 with sigma of 0.02
 O00A-C01D \\sim O10-C1L
 with sigma of 0.02
 C00G-C00I \\sim C29-C1F
 with sigma of 0.02
 C00H-C00S \\sim C1E-C00T
 with sigma of 0.02
 C00S-C01D \\sim C00T-C1L
 with sigma of 0.04
 C00M-C00O \\sim C1G-C1I
 with sigma of 0.02
 C00N-C00P \\sim C1H-C00Q
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A
\\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim
C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O005 \\sim O008 \\sim O00B \\sim O00C \\sim O00D \\sim O00E \\sim C00F \\sim
C00J \\sim C00W \\sim C00Y \\sim C011 \\sim C015 \\sim C016 \\sim C01B \\sim
C01E \\sim C01I \\sim C01O \\sim C01T \\sim O0 \\sim O1 \\sim O2 \\sim O3 \\sim
O4 \\sim O00F \\sim C28 \\sim C00K \\sim C00X \\sim C1B \\sim C0 \\sim C1C
\\sim C1D \\sim C01C \\sim C01F \\sim C01J \\sim C01P \\sim C01U: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O003 \\sim O004 \\sim O006 \\sim O007 \\sim O009 \\sim O00A \\sim C00G \\sim
C00H \\sim C00I \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00S \\sim
C00Z \\sim C013 \\sim C014 \\sim C01D \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim
O9 \\sim O10 \\sim C29 \\sim C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I \\sim
C00Q \\sim C00T \\sim C00{ \\sim C1J \\sim C1K \\sim C1L: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C1A, C2A, C3A, C4A, C5A, C6A,
  C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A,
 C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O005, O008, O00B, O00C, O00D, O00E, C00F, C00J, C00W, C00Y, C011, C015, C016,
 C01B, C01E, C01I, C01O, C01T, O0, O1, O2, O3, O4, O00F, C28, C00K, C00X, C1B,
 C0, C1C, C1D, C01C, C01F, C01J, C01P, C01U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O003, O004, O006, O007, O009, O00A, C00G, C00H, C00I, C00M, C00N, C00O, C00P,
 C00S, C00Z, C013, C014, C01D, O5, O6, O7, O8, O9, O10, C29, C1E, C1F, C1G, C1H,
  C1I, C00Q, C00T, C00{, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=FVAR(1)
 Sof(O0)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O00F)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C00K)=Sof(H5)=Sof(HD)=Sof(C00X)=Sof(H7)=Sof(HE)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C01C)=Sof(H01W)=Sof(H01X)=Sof(C01F)=Sof(H01Y)=
 Sof(HF)=Sof(C01J)=Sof(H01Z)=Sof(HG)=Sof(C01P)=Sof(H01)=Sof(HH)=Sof(C01U)=
 Sof(H9)=Sof(HI)=1-FVAR(2)
 Sof(O005)=Sof(O008)=Sof(O00B)=Sof(O00C)=Sof(O00D)=Sof(O00E)=Sof(C00F)=
 Sof(H00Y)=Sof(H)=Sof(C00J)=Sof(H00Z)=Sof(HA)=Sof(C00W)=Sof(H00)=Sof(HB)=
 Sof(C00Y)=Sof(H4)=Sof(HC)=Sof(C011)=Sof(H01G)=Sof(H01H)=Sof(C015)=Sof(H01I)=
 Sof(H01J)=Sof(C016)=Sof(H01K)=Sof(H01L)=Sof(C01B)=Sof(H01M)=Sof(H01N)=
 Sof(C01E)=Sof(H01O)=Sof(H01P)=Sof(C01I)=Sof(H01Q)=Sof(H01R)=Sof(C01O)=
 Sof(H01S)=Sof(H01T)=Sof(C01T)=Sof(H01U)=Sof(H01V)=FVAR(2)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=Sof(H1GA)=
 Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C00Q)=
 Sof(H00S)=Sof(H00T)=Sof(C00T)=Sof(H00U)=Sof(H00V)=Sof(C00{)=Sof(H00W)=
 Sof(H00X)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=1-FVAR(3)
 Sof(O003)=Sof(O004)=Sof(O006)=Sof(O007)=Sof(O009)=Sof(O00A)=Sof(C00G)=
 Sof(H00A)=Sof(H00B)=Sof(C00H)=Sof(H00C)=Sof(H00D)=Sof(C00I)=Sof(H00E)=
 Sof(H00F)=Sof(C00M)=Sof(H00G)=Sof(H00H)=Sof(C00N)=Sof(H00I)=Sof(H00J)=
 Sof(C00O)=Sof(H00K)=Sof(H00L)=Sof(C00P)=Sof(H00M)=Sof(H00N)=Sof(C00S)=
 Sof(H00O)=Sof(H00P)=Sof(C00Z)=Sof(H00Q)=Sof(H00R)=Sof(C013)=Sof(H01A)=
 Sof(H01B)=Sof(C014)=Sof(H01C)=Sof(H01D)=Sof(C01D)=Sof(H01E)=Sof(H01F)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C00F(H00Y,H), C00G(H00A,H00B), C00H(H00C,H00D), C00I(H00E,H00F), C00J(H00Z,
 HA), C00M(H00G,H00H), C00N(H00I,H00J), C00O(H00K,H00L), C00P(H00M,H00N),
 C00S(H00O,H00P), C00W(H00,HB), C00Y(H4,HC), C00Z(H00Q,H00R), C011(H01G,H01H),
 C013(H01A,H01B), C014(H01C,H01D), C015(H01I,H01J), C016(H01K,H01L), C01B(H01M,
 H01N), C01D(H01E,H01F), C01E(H01O,H01P), C01I(H01Q,H01R), C01O(H01S,H01T),
 C25(H25A,H25B), C01T(H01U,H01V), C25A(H25C,H25D), C28(H28A,H28B), C00K(H5,HD),
 C00X(H7,HE), C1B(H1BA,H1BB), C0(H0A,H0B), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
 C01C(H01W,H01X), C01F(H01Y,HF), C01J(H01Z,HG), C01P(H01,HH), C01U(H9,HI),
 C29(H29A,H29B), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB),
  C1I(H1IA,H1IB), C00Q(H00S,H00T), C00T(H00U,H00V), C00{(H00W,H00X), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C11(H11), C16(H16), C18(H18),
 C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C1A(H1A), C2A(H2A),
  C3A(H3A), C6A(H6A), C8A(H8A), C11A(H11A), C16A(H16A), C18A(H18A), C20A(H20A),
 C21A(H21A), C22A(H22A), C24A(H24A), C26A(H26A), C27A(H27A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.22206(2) 0.89153(2) 0.42179(2) 0.02568(5) Uani 1 1 d . . . . .
Cs2 Cs 0.26873(2) 0.41960(2) 0.49374(2) 0.03159(6) Uani 1 1 d D . . . .
O3 O 0.3667(13) 1.002(2) 0.5318(10) 0.0256(18) Uani 0.54(2) 1 d D U P A 1
O4 O 0.2338(7) 1.0319(15) 0.5398(12) 0.0230(17) Uani 0.54(2) 1 d D U P A 1
O10 O 0.1321(5) 0.3569(13) 0.5057(6) 0.0252(16) Uani 0.602(12) 1 d D U P B 1
O1 O 0.2295(6) 0.9424(13) 0.2778(9) 0.0278(17) Uani 0.54(2) 1 d D U P A 1
O5 O 0.0980(9) 1.0403(17) 0.4065(7) 0.0287(19) Uani 0.54(2) 1 d D U P A 1
O11 O 0.1317(5) 0.3384(11) 0.3709(7) 0.0276(15) Uani 0.602(12) 1 d D U P B 1
O6 O 0.0892(8) 0.9449(12) 0.2792(7) 0.0303(17) Uani 0.54(2) 1 d D U P A 1
O2 O 0.3598(7) 0.8993(16) 0.4076(6) 0.0295(18) Uani 0.54(2) 1 d D U P A 1
O8 O 0.3973(6) 0.3211(11) 0.6388(5) 0.0357(17) Uani 0.602(12) 1 d D U P B 1
O9 O 0.2652(5) 0.3905(12) 0.6338(6) 0.037(2) Uani 0.602(12) 1 d D U P B 1
O12 O 0.2642(4) 0.2654(9) 0.3791(5) 0.0342(15) Uani 0.602(12) 1 d D U P B 1
O7 O 0.4006(5) 0.3121(7) 0.5041(5) 0.0411(16) Uani 0.602(12) 1 d D U P B 1
C47 C 0.0707(7) 0.3180(12) 0.3810(6) 0.0256(17) Uani 0.602(12) 1 d D U P B 1
H00Y H 0.071683 0.244133 0.395810 0.031 Uiso 0.602(12) 1 calc R U P B 1
H H 0.025334 0.329403 0.335190 0.031 Uiso 0.602(12) 1 calc R U P B 1
C33 C 0.3008(7) 1.0831(11) 0.5838(8) 0.0272(19) Uani 0.54(2) 1 d D U P A 1
H00A H 0.304005 1.102922 0.630561 0.033 Uiso 0.54(2) 1 calc R U P A 1
H00B H 0.304334 1.147657 0.559731 0.033 Uiso 0.54(2) 1 calc R U P A 1
C31 C 0.4173(9) 0.9250(14) 0.5355(7) 0.029(2) Uani 0.54(2) 1 d D U P A 1
H00C H 0.400013 0.854244 0.539156 0.034 Uiso 0.54(2) 1 calc R U P A 1
H00D H 0.464990 0.936959 0.578574 0.034 Uiso 0.54(2) 1 calc R U P A 1
C32 C 0.3614(8) 1.0100(11) 0.5962(8) 0.026(2) Uani 0.54(2) 1 d D U P A 1
H00E H 0.407658 1.036584 0.635933 0.031 Uiso 0.54(2) 1 calc R U P A 1
H00F H 0.351951 0.939970 0.610107 0.031 Uiso 0.54(2) 1 calc R U P A 1
C46 C 0.0729(7) 0.3897(12) 0.4381(5) 0.0255(17) Uani 0.602(12) 1 d D U P B 1
H00Z H 0.080144 0.462995 0.427619 0.031 Uiso 0.602(12) 1 calc R U P B 1
HA H 0.026619 0.385629 0.439714 0.031 Uiso 0.602(12) 1 calc R U P B 1
C24 C -0.0108(4) 0.7220(11) 0.3962(5) 0.0289(15) Uani 0.585(3) 1 d D U P A 1
H1 H -0.059198 0.726450 0.357728 0.035 Uiso 0.585(3) 1 calc R U P A 1
C23 C 0.0047(9) 0.7467(18) 0.4675(7) 0.0295(19) Uani 0.585(3) 1 d D U P A 1
H2 H -0.034071 0.762774 0.476862 0.035 Uiso 0.585(3) 1 calc R U P A 1
C39 C 0.1605(7) 0.9081(11) 0.2220(7) 0.0306(18) Uani 0.54(2) 1 d D U P A 1
H00G H 0.152368 0.834109 0.230221 0.037 Uiso 0.54(2) 1 calc R U P A 1
H00H H 0.159362 0.912743 0.174652 0.037 Uiso 0.54(2) 1 calc R U P A 1
C35 C 0.1041(7) 1.0333(13) 0.4766(7) 0.030(2) Uani 0.54(2) 1 d D U P A 1
H00I H 0.106857 0.958874 0.490906 0.036 Uiso 0.54(2) 1 calc R U P A 1
H00J H 0.060975 1.065109 0.476174 0.036 Uiso 0.54(2) 1 calc R U P A 1
C38 C 0.1024(7) 0.9754(12) 0.2217(7) 0.030(2) Uani 0.54(2) 1 d D U P A 1
H00K H 0.117604 1.049801 0.227643 0.036 Uiso 0.54(2) 1 calc R U P A 1
H00L H 0.057322 0.968098 0.175060 0.036 Uiso 0.54(2) 1 calc R U P A 1
C34 C 0.1712(7) 1.0898(12) 0.5290(8) 0.0291(19) Uani 0.54(2) 1 d D U P A 1
H00M H 0.172318 1.160470 0.510219 0.035 Uiso 0.54(2) 1 calc R U P A 1
H00N H 0.171189 1.098175 0.575582 0.035 Uiso 0.54(2) 1 calc R U P A 1
C5 C 0.2486(10) 0.5818(11) 0.1950(6) 0.0311(19) Uani 0.585(3) 1 d D U P A 1
H3 H 0.239092 0.577096 0.146356 0.037 Uiso 0.585(3) 1 calc R U P A 1
C1 C 0.2021(3) 0.6387(4) 0.3879(3) 0.0172(10) Uani 0.585(3) 1 d D U P A 1
C30 C 0.4243(7) 0.9329(13) 0.4686(7) 0.031(2) Uani 0.54(2) 1 d D U P A 1
H00O H 0.434569 1.006445 0.461543 0.037 Uiso 0.54(2) 1 calc R U P A 1
H00P H 0.465465 0.889152 0.473828 0.037 Uiso 0.54(2) 1 calc R U P A 1
C21 C 0.1318(3) 0.7186(5) 0.5106(4) 0.0207(11) Uani 0.585(3) 1 d D U P A 1
C14 C 0.5235(7) 0.6333(10) 0.7111(8) 0.0330(19) Uani 0.585(3) 1 d D U P A 1
H6 H 0.571332 0.622553 0.749449 0.040 Uiso 0.585(3) 1 calc R U P A 1
C19 C 0.2403(3) 0.6794(4) 0.5149(3) 0.0171(9) Uani 0.585(3) 1 d D U P A 1
C44 C 0.1988(5) 0.3752(12) 0.6328(6) 0.0318(19) Uani 0.602(12) 1 d D U P B 1
H00 H 0.199627 0.409284 0.675236 0.038 Uiso 0.602(12) 1 calc R U P B 1
HB H 0.189886 0.299369 0.634615 0.038 Uiso 0.602(12) 1 calc R U P B 1
C13 C 0.5087(4) 0.6202(8) 0.6410(4) 0.0307(15) Uani 0.585(3) 1 d D U P A 1
H8 H 0.546689 0.601702 0.630831 0.037 Uiso 0.585(3) 1 calc R U P A 1
C45 C 0.1399(6) 0.4220(12) 0.5645(5) 0.0282(18) Uani 0.602(12) 1 d D U P B 1
H4 H 0.093702 0.424497 0.566355 0.034 Uiso 0.602(12) 1 calc R U P B 1
HC H 0.153001 0.494287 0.558204 0.034 Uiso 0.602(12) 1 calc R U P B 1
C36 C 0.0360(7) 0.9867(13) 0.3531(7) 0.0307(19) Uani 0.54(2) 1 d D U P A 1
H00Q H -0.008506 1.014354 0.352090 0.037 Uiso 0.54(2) 1 calc R U P A 1
H00R H 0.039625 0.911010 0.364608 0.037 Uiso 0.54(2) 1 calc R U P A 1
C27 C 0.1839(3) 0.6631(4) 0.4418(4) 0.0179(10) Uani 0.585(3) 1 d D U P A 1
C42 C 0.3955(6) 0.3772(9) 0.6958(5) 0.040(2) Uani 0.602(12) 1 d D U P B 1
H01G H 0.397107 0.453421 0.688188 0.048 Uiso 0.602(12) 1 calc R U P B 1
H01H H 0.438024 0.358286 0.742338 0.048 Uiso 0.602(12) 1 calc R U P B 1
C10 C 0.3324(3) 0.6401(4) 0.4767(4) 0.0187(10) Uani 0.585(3) 1 d D U P A 1
C28 C 0.2887(7) 0.8822(11) 0.2810(7) 0.0350(19) Uani 0.54(2) 1 d D U P A 1
H01A H 0.289686 0.888636 0.234764 0.042 Uiso 0.54(2) 1 calc R U P A 1
H01B H 0.282250 0.807344 0.288736 0.042 Uiso 0.54(2) 1 calc R U P A 1
C37 C 0.0320(8) 1.0022(13) 0.2814(7) 0.0311(19) Uani 0.54(2) 1 d D U P A 1
H01C H -0.015500 0.977523 0.242678 0.037 Uiso 0.54(2) 1 calc R U P A 1
H01D H 0.036720 1.077654 0.273537 0.037 Uiso 0.54(2) 1 calc R U P A 1
C48 C 0.1355(5) 0.2692(10) 0.3201(6) 0.0337(17) Uani 0.602(12) 1 d D U P B 1
H01I H 0.091922 0.277771 0.272313 0.040 Uiso 0.602(12) 1 calc R U P B 1
H01J H 0.137257 0.195742 0.335833 0.040 Uiso 0.602(12) 1 calc R U P B 1
C43 C 0.3272(5) 0.3499(10) 0.6972(6) 0.0358(19) Uani 0.602(12) 1 d D U P B 1
H01K H 0.323063 0.272854 0.698977 0.043 Uiso 0.602(12) 1 calc R U P B 1
H01L H 0.328444 0.379886 0.740965 0.043 Uiso 0.602(12) 1 calc R U P B 1
C4 C 0.1921(5) 0.5912(10) 0.2099(4) 0.0313(16) Uani 0.585(3) 1 d D U P A 1
H11 H 0.143528 0.588506 0.171730 0.038 Uiso 0.585(3) 1 calc R U P A 1
C18 C 0.3144(3) 0.6653(4) 0.5318(3) 0.0173(10) Uani 0.585(3) 1 d D U P A 1
C8 C 0.2776(3) 0.6066(5) 0.3374(3) 0.0207(10) Uani 0.585(3) 1 d D U P A 1
C26 C 0.1158(3) 0.6882(4) 0.4389(4) 0.0198(10) Uani 0.585(3) 1 d D U P A 1
C41 C 0.4583(5) 0.3483(8) 0.6290(5) 0.0410(19) Uani 0.602(12) 1 d D U P B 1
H01M H 0.503934 0.337679 0.674767 0.049 Uiso 0.602(12) 1 calc R U P B 1
H01N H 0.455299 0.422930 0.615234 0.049 Uiso 0.602(12) 1 calc R U P B 1
C9 C 0.2755(3) 0.6295(4) 0.4042(3) 0.0183(10) Uani 0.585(3) 1 d D U P A 1
C29 C 0.3586(7) 0.9216(11) 0.3415(7) 0.033(2) Uani 0.54(2) 1 d D U P A 1
H01E H 0.400058 0.886986 0.340174 0.040 Uiso 0.54(2) 1 calc R U P A 1
H01F H 0.362677 0.998071 0.336626 0.040 Uiso 0.54(2) 1 calc R U P A 1
C49 C 0.2028(5) 0.2940(10) 0.3145(6) 0.0357(16) Uani 0.602(12) 1 d D U P B 1
H01O H 0.202081 0.255018 0.273681 0.043 Uiso 0.602(12) 1 calc R U P B 1
H01P H 0.204508 0.369844 0.305673 0.043 Uiso 0.602(12) 1 calc R U P B 1
C15 C 0.4673(4) 0.6627(8) 0.7262(4) 0.0310(16) Uani 0.585(3) 1 d D U P A 1
H16 H 0.478097 0.672196 0.774940 0.037 Uiso 0.585(3) 1 calc R U P A 1
C12 C 0.4376(4) 0.6341(5) 0.5838(3) 0.0233(11) Uani 0.585(3) 1 d D U P A 1
C22 C 0.0749(4) 0.7480(7) 0.5236(4) 0.0278(14) Uani 0.585(3) 1 d D U P A 1
H18 H 0.084606 0.768755 0.570549 0.033 Uiso 0.585(3) 1 calc R U P A 1
C40 C 0.4582(5) 0.2815(8) 0.5719(6) 0.0397(18) Uani 0.602(12) 1 d D U P B 1
H01Q H 0.505021 0.288700 0.571777 0.048 Uiso 0.602(12) 1 calc R U P B 1
H01R H 0.452151 0.207208 0.581352 0.048 Uiso 0.602(12) 1 calc R U P B 1
C3 C 0.2055(4) 0.6045(5) 0.2801(4) 0.0232(11) Uani 0.585(3) 1 d D U P A 1
C16 C 0.3961(3) 0.6782(5) 0.6710(4) 0.0245(12) Uani 0.585(3) 1 d D U P A 1
H20 H 0.358811 0.698511 0.681618 0.029 Uiso 0.585(3) 1 calc R U P A 1
C25 C 0.0447(3) 0.6912(4) 0.3829(4) 0.0241(11) Uani 0.585(3) 1 d D U P A 1
H21 H 0.034223 0.672041 0.335477 0.029 Uiso 0.585(3) 1 calc R U P A 1
C6 C 0.3207(4) 0.5792(8) 0.2518(4) 0.0309(14) Uani 0.585(3) 1 d D U P A 1
H22 H 0.359428 0.567448 0.241491 0.037 Uiso 0.585(3) 1 calc R U P A 1
C17 C 0.3814(3) 0.6628(4) 0.5995(4) 0.0205(10) Uani 0.585(3) 1 d D U P A 1
C50 C 0.3306(5) 0.2836(8) 0.3782(5) 0.0367(16) Uani 0.602(12) 1 d D U P B 1
H01S H 0.336209 0.359432 0.372201 0.044 Uiso 0.602(12) 1 calc R U P B 1
H01T H 0.330257 0.246030 0.337032 0.044 Uiso 0.602(12) 1 calc R U P B 1
C20 C 0.2080(3) 0.7119(4) 0.5570(3) 0.0225(10) Uani 0.585(3) 1 d D U P A 1
H24 H 0.232828 0.726667 0.607271 0.027 Uiso 0.585(3) 1 calc R U P A 1
C2 C 0.1545(3) 0.6224(4) 0.3093(3) 0.0243(10) Uani 0.585(3) 1 d D U P A 1
H25A H 0.123941 0.684825 0.286873 0.029 Uiso 0.585(3) 1 calc R U P A 1
H25B H 0.122587 0.560844 0.300337 0.029 Uiso 0.585(3) 1 calc R U P A 1
C11 C 0.4088(3) 0.6211(4) 0.5083(3) 0.0219(10) Uani 0.585(3) 1 d D U P A 1
H26 H 0.434950 0.603359 0.483662 0.026 Uiso 0.585(3) 1 calc R U P A 1
C7 C 0.3353(4) 0.5937(4) 0.3229(3) 0.0253(11) Uani 0.585(3) 1 d D U P A 1
H27 H 0.383992 0.594707 0.361047 0.030 Uiso 0.585(3) 1 calc R U P A 1
C51 C 0.3922(5) 0.2461(7) 0.4471(6) 0.0401(17) Uani 0.602(12) 1 d D U P B 1
H01U H 0.382779 0.173435 0.456803 0.048 Uiso 0.602(12) 1 calc R U P B 1
H01V H 0.437410 0.246088 0.443343 0.048 Uiso 0.602(12) 1 calc R U P B 1
C24X C 0.5289(6) 0.6285(13) 0.6585(6) 0.036(2) Uani 0.415(3) 1 d D U P A 2
H1A H 0.576369 0.611816 0.666910 0.043 Uiso 0.415(3) 1 calc R U P A 2
C23X C 0.5169(11) 0.6525(15) 0.7170(11) 0.035(2) Uani 0.415(3) 1 d D U P A 2
H2A H 0.557012 0.653953 0.764400 0.041 Uiso 0.415(3) 1 calc R U P A 2
C5X C 0.2524(14) 0.5652(17) 0.2019(9) 0.033(2) Uani 0.415(3) 1 d D U P A 2
H3A H 0.259317 0.548034 0.161913 0.039 Uiso 0.415(3) 1 calc R U P A 2
C1X C 0.3094(5) 0.6336(6) 0.4404(5) 0.0177(12) Uani 0.415(3) 1 d D U P A 2
C21X C 0.3900(4) 0.6725(7) 0.6367(6) 0.0250(16) Uani 0.415(3) 1 d D U P A 2
C14X C -0.0013(12) 0.756(3) 0.4614(10) 0.032(2) Uani 0.415(3) 1 d D U P A 2
H6A H -0.047801 0.778891 0.452426 0.039 Uiso 0.415(3) 1 calc R U P A 2
C19X C 0.2784(5) 0.6737(6) 0.5355(4) 0.0181(13) Uani 0.415(3) 1 d D U P A 2
C13X C 0.0086(6) 0.7183(16) 0.4060(8) 0.029(2) Uani 0.415(3) 1 d D U P A 2
H8A H -0.032304 0.708764 0.359653 0.035 Uiso 0.415(3) 1 calc R U P A 2
C27X C 0.3311(4) 0.6531(7) 0.5132(5) 0.0195(14) Uani 0.415(3) 1 d D U P A 2
C10X C 0.1806(4) 0.6510(6) 0.4093(5) 0.0165(13) Uani 0.415(3) 1 d D U P A 2
C4X C 0.3112(6) 0.5777(11) 0.2690(6) 0.0316(18) Uani 0.415(3) 1 d D U P A 2
H11A H 0.358974 0.573266 0.275206 0.038 Uiso 0.415(3) 1 calc R U P A 2
C18X C 0.2032(5) 0.6742(6) 0.4833(5) 0.0184(13) Uani 0.415(3) 1 d D U P A 2
C8X C 0.2295(5) 0.6072(6) 0.3184(4) 0.0220(13) Uani 0.415(3) 1 d D U P A 2
C26X C 0.4012(5) 0.6508(7) 0.5771(5) 0.0238(15) Uani 0.415(3) 1 d D U P A 2
C9X C 0.2348(5) 0.6305(6) 0.3890(4) 0.0171(13) Uani 0.415(3) 1 d D U P A 2
C15X C 0.0584(6) 0.7590(11) 0.5324(6) 0.0301(19) Uani 0.415(3) 1 d D U P A 2
H16A H 0.050578 0.778523 0.571504 0.036 Uiso 0.415(3) 1 calc R U P A 2
C12X C 0.0790(6) 0.6937(7) 0.4165(5) 0.0222(14) Uani 0.415(3) 1 d D U P A 2
C22X C 0.4485(6) 0.6739(12) 0.7070(6) 0.034(2) Uani 0.415(3) 1 d D U P A 2
H18A H 0.441114 0.689224 0.746987 0.041 Uiso 0.415(3) 1 calc R U P A 2
C3X C 0.3005(5) 0.5968(7) 0.3276(4) 0.0237(14) Uani 0.415(3) 1 d D U P A 2
C16X C 0.1280(5) 0.7343(6) 0.5453(5) 0.0243(14) Uani 0.415(3) 1 d D U P A 2
H20A H 0.167934 0.739579 0.592682 0.029 Uiso 0.415(3) 1 calc R U P A 2
C25X C 0.4717(5) 0.6293(7) 0.5891(5) 0.0294(17) Uani 0.415(3) 1 d D U P A 2
H21A H 0.479930 0.615227 0.549522 0.035 Uiso 0.415(3) 1 calc R U P A 2
C6X C 0.1813(7) 0.5780(14) 0.1923(6) 0.030(2) Uani 0.415(3) 1 d D U P A 2
H22A H 0.141072 0.572469 0.145200 0.037 Uiso 0.415(3) 1 calc R U P A 2
C17X C 0.1387(4) 0.7015(7) 0.4878(5) 0.0182(13) Uani 0.415(3) 1 d D U P A 2
C20X C 0.3146(4) 0.6884(6) 0.6124(4) 0.0265(14) Uani 0.415(3) 1 d D U P A 2
H24A H 0.292691 0.705316 0.641288 0.032 Uiso 0.415(3) 1 calc R U P A 2
C2X C 0.3533(4) 0.6107(6) 0.4042(4) 0.0252(13) Uani 0.415(3) 1 d D U P A 2
H25C H 0.386622 0.669459 0.410676 0.030 Uiso 0.415(3) 1 calc R U P A 2
H25D H 0.382298 0.546162 0.424146 0.030 Uiso 0.415(3) 1 calc R U P A 2
C11X C 0.1040(4) 0.6631(6) 0.3682(4) 0.0217(13) Uani 0.415(3) 1 d D U P A 2
H26A H 0.075212 0.652666 0.317684 0.026 Uiso 0.415(3) 1 calc R U P A 2
C7X C 0.1692(5) 0.5982(7) 0.2499(5) 0.0265(15) Uani 0.415(3) 1 d D U P A 2
H27A H 0.121293 0.605666 0.243040 0.032 Uiso 0.415(3) 1 calc R U P A 2
O10X O 0.1382(8) 0.3626(19) 0.5172(9) 0.025(2) Uani 0.398(12) 1 d D U P B 2
O11X O 0.1172(8) 0.3483(17) 0.3688(10) 0.029(2) Uani 0.398(12) 1 d D U P B 2
O8X O 0.3997(9) 0.3171(16) 0.6230(8) 0.0293(19) Uani 0.398(12) 1 d D U P B 2
O9X O 0.2811(7) 0.3984(17) 0.6374(9) 0.029(2) Uani 0.398(12) 1 d D U P B 2
O12X O 0.2428(6) 0.2635(14) 0.3648(8) 0.0339(19) Uani 0.398(12) 1 d D U P B 2
O7X O 0.3847(7) 0.2978(10) 0.4814(6) 0.0352(18) Uani 0.398(12) 1 d D U P B 2
C47X C 0.0658(11) 0.3277(18) 0.3921(10) 0.026(2) Uani 0.398(12) 1 d D U P B 2
H28A H 0.070547 0.254340 0.408879 0.032 Uiso 0.398(12) 1 calc R U P B 2
H28B H 0.016125 0.337445 0.351384 0.032 Uiso 0.398(12) 1 calc R U P B 2
C46X C 0.0779(12) 0.4007(19) 0.4522(9) 0.028(2) Uani 0.398(12) 1 d D U P B 2
H5 H 0.088333 0.472075 0.441284 0.034 Uiso 0.398(12) 1 calc R U P B 2
HD H 0.033890 0.403839 0.457928 0.034 Uiso 0.398(12) 1 calc R U P B 2
C44X C 0.2181(8) 0.3786(18) 0.6443(9) 0.028(2) Uani 0.398(12) 1 d D U P B 2
H7 H 0.223169 0.411552 0.688842 0.034 Uiso 0.398(12) 1 calc R U P B 2
HE H 0.211659 0.302222 0.647090 0.034 Uiso 0.398(12) 1 calc R U P B 2
C45X C 0.1543(9) 0.4234(19) 0.5798(8) 0.027(2) Uani 0.398(12) 1 d D U P B 2
H1BA H 0.111724 0.424199 0.587996 0.032 Uiso 0.398(12) 1 calc R U P B 2
H1BB H 0.164926 0.496554 0.572287 0.032 Uiso 0.398(12) 1 calc R U P B 2
C42X C 0.4079(7) 0.3808(14) 0.6810(8) 0.033(2) Uani 0.398(12) 1 d D U P B 2
H0A H 0.407906 0.455526 0.668487 0.039 Uiso 0.398(12) 1 calc R U P B 2
H0B H 0.454694 0.365144 0.724301 0.039 Uiso 0.398(12) 1 calc R U P B 2
C48X C 0.1154(8) 0.2776(15) 0.3160(10) 0.032(2) Uani 0.398(12) 1 d D U P B 2
H1CA H 0.069530 0.286438 0.270279 0.039 Uiso 0.398(12) 1 calc R U P B 2
H1CB H 0.117790 0.204553 0.332699 0.039 Uiso 0.398(12) 1 calc R U P B 2
C43X C 0.3471(8) 0.3604(14) 0.6965(8) 0.031(2) Uani 0.398(12) 1 d D U P B 2
H1DA H 0.343021 0.284317 0.702860 0.037 Uiso 0.398(12) 1 calc R U P B 2
H1DB H 0.356215 0.396452 0.741552 0.037 Uiso 0.398(12) 1 calc R U P B 2
C41X C 0.4569(7) 0.3341(12) 0.6056(8) 0.032(2) Uani 0.398(12) 1 d D U P B 2
H01W H 0.504404 0.319000 0.648253 0.039 Uiso 0.398(12) 1 calc R U P B 2
H01X H 0.456875 0.408143 0.591670 0.039 Uiso 0.398(12) 1 calc R U P B 2
C49X C 0.1788(7) 0.2992(15) 0.3036(8) 0.036(2) Uani 0.398(12) 1 d D U P B 2
H01Y H 0.172353 0.262326 0.259757 0.043 Uiso 0.398(12) 1 calc R U P B 2
HF H 0.182387 0.375306 0.296802 0.043 Uiso 0.398(12) 1 calc R U P B 2
C40X C 0.4463(7) 0.2649(11) 0.5455(7) 0.0325(19) Uani 0.398(12) 1 d D U P B 2
H01Z H 0.489773 0.267175 0.538795 0.039 Uiso 0.398(12) 1 calc R U P B 2
HG H 0.439393 0.191854 0.556666 0.039 Uiso 0.398(12) 1 calc R U P B 2
C50X C 0.3048(8) 0.2762(12) 0.3561(8) 0.039(2) Uani 0.398(12) 1 d D U P B 2
H01 H 0.312725 0.351429 0.350760 0.047 Uiso 0.398(12) 1 calc R U P B 2
HH H 0.298149 0.238919 0.312258 0.047 Uiso 0.398(12) 1 calc R U P B 2
C51X C 0.3687(8) 0.2324(11) 0.4213(8) 0.037(2) Uani 0.398(12) 1 d D U P B 2
H9 H 0.357637 0.160566 0.430830 0.045 Uiso 0.398(12) 1 calc R U P B 2
HI H 0.411152 0.228819 0.412943 0.045 Uiso 0.398(12) 1 calc R U P B 2
O3X O 0.3713(15) 0.992(2) 0.5267(12) 0.026(2) Uani 0.46(2) 1 d D U P A 2
O4X O 0.2472(8) 1.0299(19) 0.5447(14) 0.025(2) Uani 0.46(2) 1 d D U P A 2
O1X O 0.2127(7) 0.9422(16) 0.2722(10) 0.031(2) Uani 0.46(2) 1 d D U P A 2
O5X O 0.1044(11) 1.046(2) 0.4209(8) 0.028(2) Uani 0.46(2) 1 d D U P A 2
O6X O 0.0858(10) 0.9566(15) 0.2912(8) 0.035(2) Uani 0.46(2) 1 d D U P A 2
O2X O 0.3457(9) 0.8914(19) 0.3949(7) 0.031(2) Uani 0.46(2) 1 d D U P A 2
C33X C 0.3176(8) 1.0683(13) 0.5927(9) 0.027(2) Uani 0.46(2) 1 d D U P A 2
H29A H 0.323075 1.077585 0.641526 0.033 Uiso 0.46(2) 1 calc R U P A 2
H29B H 0.325354 1.136992 0.575647 0.033 Uiso 0.46(2) 1 calc R U P A 2
C31X C 0.4160(10) 0.9119(16) 0.5222(8) 0.028(2) Uani 0.46(2) 1 d D U P A 2
H1EA H 0.397793 0.842244 0.526535 0.034 Uiso 0.46(2) 1 calc R U P A 2
H1EB H 0.466358 0.919739 0.561981 0.034 Uiso 0.46(2) 1 calc R U P A 2
C32X C 0.3719(9) 0.9901(13) 0.5947(10) 0.026(2) Uani 0.46(2) 1 d D U P A 2
H1FA H 0.420942 1.008023 0.633978 0.031 Uiso 0.46(2) 1 calc R U P A 2
H1FB H 0.359273 0.919185 0.604051 0.031 Uiso 0.46(2) 1 calc R U P A 2
C39X C 0.1403(8) 0.9199(13) 0.2186(8) 0.033(2) Uani 0.46(2) 1 d D U P A 2
H1GA H 0.128623 0.845859 0.222541 0.039 Uiso 0.46(2) 1 calc R U P A 2
H1GB H 0.135198 0.930801 0.170050 0.039 Uiso 0.46(2) 1 calc R U P A 2
C35X C 0.1195(8) 1.0422(15) 0.4944(8) 0.029(2) Uani 0.46(2) 1 d D U P A 2
H1HA H 0.121634 0.968364 0.509643 0.034 Uiso 0.46(2) 1 calc R U P A 2
H1HB H 0.080417 1.077978 0.499380 0.034 Uiso 0.46(2) 1 calc R U P A 2
C38X C 0.0896(9) 0.9894(14) 0.2286(9) 0.031(2) Uani 0.46(2) 1 d D U P A 2
H1IA H 0.106855 1.062757 0.234470 0.038 Uiso 0.46(2) 1 calc R U P A 2
H1IB H 0.040873 0.985783 0.185652 0.038 Uiso 0.46(2) 1 calc R U P A 2
C34X C 0.1905(8) 1.0948(15) 0.5410(9) 0.031(2) Uani 0.46(2) 1 d D U P A 2
H00S H 0.191949 1.163808 0.520321 0.037 Uiso 0.46(2) 1 calc R U P A 2
H00T H 0.196689 1.106051 0.589936 0.037 Uiso 0.46(2) 1 calc R U P A 2
C30X C 0.4147(9) 0.9210(15) 0.4510(8) 0.029(2) Uani 0.46(2) 1 d D U P A 2
H00U H 0.425312 0.994152 0.443515 0.035 Uiso 0.46(2) 1 calc R U P A 2
H00V H 0.452461 0.875183 0.450515 0.035 Uiso 0.46(2) 1 calc R U P A 2
C36X C 0.0411(9) 0.9893(15) 0.3737(8) 0.032(2) Uani 0.46(2) 1 d D U P A 2
H00W H -0.001073 1.015514 0.377877 0.038 Uiso 0.46(2) 1 calc R U P A 2
H00X H 0.047636 0.914031 0.386579 0.038 Uiso 0.46(2) 1 calc R U P A 2
C28X C 0.2655(8) 0.8762(13) 0.2681(8) 0.034(2) Uani 0.46(2) 1 d D U P A 2
H1JA H 0.262625 0.883387 0.220177 0.041 Uiso 0.46(2) 1 calc R U P A 2
H1JB H 0.255963 0.802121 0.274621 0.041 Uiso 0.46(2) 1 calc R U P A 2
C37X C 0.0282(9) 1.0037(16) 0.2983(8) 0.035(2) Uani 0.46(2) 1 d D U P A 2
H1KA H -0.018522 0.971044 0.263946 0.042 Uiso 0.46(2) 1 calc R U P A 2
H1KB H 0.025578 1.079352 0.287014 0.042 Uiso 0.46(2) 1 calc R U P A 2
C29X C 0.3392(8) 0.9069(12) 0.3256(8) 0.031(2) Uani 0.46(2) 1 d D U P A 2
H1LA H 0.376257 0.864495 0.321095 0.038 Uiso 0.46(2) 1 calc R U P A 2
H1LB H 0.348019 0.981554 0.319699 0.038 Uiso 0.46(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1 O3 3.14(3) . ?
Cs1 O4 2.983(18) . ?
Cs1 O5 3.11(2) . ?
Cs1 O6 3.041(14) . ?
Cs1 O2 3.050(15) . ?
Cs1 C27 3.107(5) . ?
Cs1 O3X 3.12(3) . ?
Cs1 O4X 2.97(2) . ?
Cs1 O1X 3.14(2) . ?
Cs1 O5X 3.15(3) . ?
Cs1 O6X 2.985(17) . ?
Cs1 O2X 2.913(19) . ?
Cs2 O10 3.107(8) . ?
Cs2 O11 2.986(12) . ?
Cs2 O9 3.019(13) . ?
Cs2 O12 3.088(11) . ?
Cs2 O7 3.004(9) . ?
Cs2 C27X 3.201(8) . ?
Cs2 O10X 3.100(12) . ?
Cs2 O11X 3.139(17) . ?
Cs2 O8X 3.085(19) . ?
Cs2 O9X 2.932(18) . ?
Cs2 O12X 3.204(16) . ?
Cs2 O7X 3.006(12) . ?
O3 C31 1.421(10) . ?
O3 C32 1.423(9) . ?
O4 C33 1.420(10) . ?
O4 C34 1.429(9) . ?
O10 C46 1.434(8) . ?
O10 C45 1.437(9) . ?
O1 C39 1.428(9) . ?
O1 C28 1.437(9) . ?
O5 C35 1.426(10) . ?
O5 C36 1.424(9) . ?
O11 C47 1.423(9) . ?
O11 C48 1.422(8) . ?
O6 C38 1.425(9) . ?
O6 C37 1.428(10) . ?
O2 C30 1.415(9) . ?
O2 C29 1.415(9) . ?
O8 C42 1.417(9) . ?
O8 C41 1.436(9) . ?
O9 C44 1.399(9) . ?
O9 C43 1.443(9) . ?
O12 C49 1.401(9) . ?
O12 C50 1.425(8) . ?
O7 C40 1.416(8) . ?
O7 C51 1.410(9) . ?
C47 H00Y 0.9900 . ?
C47 H 0.9900 . ?
C47 C46 1.498(8) . ?
C33 H00A 0.9900 . ?
C33 H00B 0.9900 . ?
C33 C32 1.497(9) . ?
C31 H00C 0.9900 . ?
C31 H00D 0.9900 . ?
C31 C30 1.494(10) . ?
C32 H00E 0.9900 . ?
C32 H00F 0.9900 . ?
C46 H00Z 0.9900 . ?
C46 HA 0.9900 . ?
C24 H1 0.9500 . ?
C24 C23 1.414(16) . ?
C24 C25 1.382(9) . ?
C23 H2 0.9500 . ?
C23 C22 1.378(15) . ?
C39 H00G 0.9900 . ?
C39 H00H 0.9900 . ?
C39 C38 1.492(10) . ?
C35 H00I 0.9900 . ?
C35 H00J 0.9900 . ?
C35 C34 1.495(10) . ?
C38 H00K 0.9900 . ?
C38 H00L 0.9900 . ?
C34 H00M 0.9900 . ?
C34 H00N 0.9900 . ?
C5 H3 0.9500 . ?
C5 C4 1.371(18) . ?
C5 C6 1.410(19) . ?
C1 C27 1.399(8) . ?
C1 C9 1.415(8) . ?
C1 C2 1.485(7) . ?
C30 H00O 0.9900 . ?
C30 H00P 0.9900 . ?
C21 C26 1.440(8) . ?
C21 C22 1.400(8) . ?
C21 C20 1.422(8) . ?
C14 H6 0.9500 . ?
C14 C13 1.370(15) . ?
C14 C15 1.414(13) . ?
C19 C27 1.441(8) . ?
C19 C18 1.432(8) . ?
C19 C20 1.416(7) . ?
C44 H00 0.9900 . ?
C44 HB 0.9900 . ?
C44 C45 1.502(9) . ?
C13 H8 0.9500 . ?
C13 C12 1.411(9) . ?
C45 H4 0.9900 . ?
C45 HC 0.9900 . ?
C36 H00Q 0.9900 . ?
C36 H00R 0.9900 . ?
C36 C37 1.490(10) . ?
C27 C26 1.437(8) . ?
C42 H01G 0.9900 . ?
C42 H01H 0.9900 . ?
C42 C43 1.490(10) . ?
C10 C18 1.423(8) . ?
C10 C9 1.426(8) . ?
C10 C11 1.431(7) . ?
C28 H01A 0.9900 . ?
C28 H01B 0.9900 . ?
C28 C29 1.496(10) . ?
C37 H01C 0.9900 . ?
C37 H01D 0.9900 . ?
C48 H01I 0.9900 . ?
C48 H01J 0.9900 . ?
C48 C49 1.508(9) . ?
C43 H01K 0.9900 . ?
C43 H01L 0.9900 . ?
C4 H11 0.9500 . ?
C4 C3 1.382(9) . ?
C18 C17 1.447(8) . ?
C8 C9 1.465(7) . ?
C8 C3 1.413(8) . ?
C8 C7 1.395(7) . ?
C26 C25 1.391(8) . ?
C41 H01M 0.9900 . ?
C41 H01N 0.9900 . ?
C41 C40 1.476(10) . ?
C29 H01E 0.9900 . ?
C29 H01F 0.9900 . ?
C49 H01O 0.9900 . ?
C49 H01P 0.9900 . ?
C15 H16 0.9500 . ?
C15 C16 1.400(8) . ?
C12 C17 1.419(8) . ?
C12 C11 1.416(8) . ?
C22 H18 0.9500 . ?
C40 H01Q 0.9900 . ?
C40 H01R 0.9900 . ?
C3 C2 1.489(7) . ?
C16 H20 0.9500 . ?
C16 C17 1.402(8) . ?
C25 H21 0.9500 . ?
C6 H22 0.9500 . ?
C6 C7 1.395(8) . ?
C50 H01S 0.9900 . ?
C50 H01T 0.9900 . ?
C50 C51 1.488(10) . ?
C20 H24 0.9500 . ?
C2 H25A 0.9900 . ?
C2 H25B 0.9900 . ?
C11 H26 0.9500 . ?
C7 H27 0.9500 . ?
C51 H01U 0.9900 . ?
C51 H01V 0.9900 . ?
C24X H1A 0.9500 . ?
C24X C23X 1.407(19) . ?
C24X C25X 1.379(11) . ?
C23X H2A 0.9500 . ?
C23X C22X 1.376(18) . ?
C5X H3A 0.9500 . ?
C5X C4X 1.37(2) . ?
C5X C6X 1.42(3) . ?
C1X C27X 1.400(10) . ?
C1X C9X 1.416(11) . ?
C1X C2X 1.483(9) . ?
C21X C26X 1.416(12) . ?
C21X C22X 1.402(12) . ?
C21X C20X 1.425(10) . ?
C14X H6A 0.9500 . ?
C14X C13X 1.37(2) . ?
C14X C15X 1.419(19) . ?
C19X C27X 1.420(10) . ?
C19X C18X 1.428(11) . ?
C19X C20X 1.438(9) . ?
C13X H8A 0.9500 . ?
C13X C12X 1.421(12) . ?
C27X C26X 1.444(10) . ?
C10X C18X 1.429(10) . ?
C10X C9X 1.420(10) . ?
C10X C11X 1.423(10) . ?
C4X H11A 0.9500 . ?
C4X C3X 1.383(11) . ?
C18X C17X 1.446(10) . ?
C8X C9X 1.470(10) . ?
C8X C3X 1.416(11) . ?
C8X C7X 1.397(10) . ?
C26X C25X 1.403(11) . ?
C15X H16A 0.9500 . ?
C15X C16X 1.389(11) . ?
C12X C17X 1.428(11) . ?
C12X C11X 1.409(10) . ?
C22X H18A 0.9500 . ?
C3X C2X 1.468(10) . ?
C16X H20A 0.9500 . ?
C16X C17X 1.403(10) . ?
C25X H21A 0.9500 . ?
C6X H22A 0.9500 . ?
C6X C7X 1.382(12) . ?
C20X H24A 0.9500 . ?
C2X H25C 0.9900 . ?
C2X H25D 0.9900 . ?
C11X H26A 0.9500 . ?
C7X H27A 0.9500 . ?
O10X C46X 1.433(12) . ?
O10X C45X 1.427(12) . ?
O11X C47X 1.411(12) . ?
O11X C48X 1.421(12) . ?
O8X C42X 1.411(12) . ?
O8X C41X 1.433(11) . ?
O9X C44X 1.421(12) . ?
O9X C43X 1.433(12) . ?
O12X C49X 1.421(12) . ?
O12X C50X 1.410(12) . ?
O7X C40X 1.413(12) . ?
O7X C51X 1.420(11) . ?
C47X H28A 0.9900 . ?
C47X H28B 0.9900 . ?
C47X C46X 1.494(12) . ?
C46X H5 0.9900 . ?
C46X HD 0.9900 . ?
C44X H7 0.9900 . ?
C44X HE 0.9900 . ?
C44X C45X 1.492(12) . ?
C45X H1BA 0.9900 . ?
C45X H1BB 0.9900 . ?
C42X H0A 0.9900 . ?
C42X H0B 0.9900 . ?
C42X C43X 1.486(12) . ?
C48X H1CA 0.9900 . ?
C48X H1CB 0.9900 . ?
C48X C49X 1.500(12) . ?
C43X H1DA 0.9900 . ?
C43X H1DB 0.9900 . ?
C41X H01W 0.9900 . ?
C41X H01X 0.9900 . ?
C41X C40X 1.473(12) . ?
C49X H01Y 0.9900 . ?
C49X HF 0.9900 . ?
C40X H01Z 0.9900 . ?
C40X HG 0.9900 . ?
C50X H01 0.9900 . ?
C50X HH 0.9900 . ?
C50X C51X 1.494(13) . ?
C51X H9 0.9900 . ?
C51X HI 0.9900 . ?
O3X C31X 1.422(11) . ?
O3X C32X 1.432(12) . ?
O4X C33X 1.420(11) . ?
O4X C34X 1.421(11) . ?
O1X C39X 1.422(10) . ?
O1X C28X 1.429(11) . ?
O5X C35X 1.429(11) . ?
O5X C36X 1.419(11) . ?
O6X C38X 1.427(11) . ?
O6X C37X 1.422(11) . ?
O2X C30X 1.414(11) . ?
O2X C29X 1.418(11) . ?
C33X H29A 0.9900 . ?
C33X H29B 0.9900 . ?
C33X C32X 1.501(11) . ?
C31X H1EA 0.9900 . ?
C31X H1EB 0.9900 . ?
C31X C30X 1.496(11) . ?
C32X H1FA 0.9900 . ?
C32X H1FB 0.9900 . ?
C39X H1GA 0.9900 . ?
C39X H1GB 0.9900 . ?
C39X C38X 1.476(12) . ?
C35X H1HA 0.9900 . ?
C35X H1HB 0.9900 . ?
C35X C34X 1.494(11) . ?
C38X H1IA 0.9900 . ?
C38X H1IB 0.9900 . ?
C34X H00S 0.9900 . ?
C34X H00T 0.9900 . ?
C30X H00U 0.9900 . ?
C30X H00V 0.9900 . ?
C36X H00W 0.9900 . ?
C36X H00X 0.9900 . ?
C36X C37X 1.493(11) . ?
C28X H1JA 0.9900 . ?
C28X H1JB 0.9900 . ?
C28X C29X 1.489(11) . ?
C37X H1KA 0.9900 . ?
C37X H1KB 0.9900 . ?
C29X H1LA 0.9900 . ?
C29X H1LB 0.9900 . ?

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
O4 Cs1 O3 56.6(3) . . ?
O4 Cs1 O5 56.6(3) . . ?
O4 Cs1 O6 111.2(4) . . ?
O4 Cs1 O2 111.2(4) . . ?
O4 Cs1 C27 111.9(5) . . ?
O5 Cs1 O3 105.5(4) . . ?
O6 Cs1 O3 137.3(5) . . ?
O6 Cs1 O5 55.7(3) . . ?
O6 Cs1 O2 111.0(3) . . ?
O6 Cs1 C27 99.8(3) . . ?
O2 Cs1 O3 55.3(3) . . ?
O2 Cs1 O5 139.2(5) . . ?
O2 Cs1 C27 111.3(4) . . ?
C27 Cs1 O3 122.9(4) . . ?
C27 Cs1 O5 109.2(4) . . ?
O3X Cs1 O1X 100.7(5) . . ?
O3X Cs1 O5X 105.3(5) . . ?
O4X Cs1 O3X 55.8(4) . . ?
O4X Cs1 O1X 131.1(7) . . ?
O4X Cs1 O5X 56.2(4) . . ?
O4X Cs1 O6X 109.3(5) . . ?
O1X Cs1 O5X 101.3(4) . . ?
O6X Cs1 O3X 137.2(6) . . ?
O6X Cs1 O1X 56.2(3) . . ?
O6X Cs1 O5X 54.5(3) . . ?
O2X Cs1 O3X 56.8(4) . . ?
O2X Cs1 O4X 111.8(5) . . ?
O2X Cs1 O1X 55.5(3) . . ?
O2X Cs1 O5X 140.2(6) . . ?
O2X Cs1 O6X 111.6(4) . . ?
O11 Cs2 O10 55.9(3) . . ?
O11 Cs2 O9 110.0(3) . . ?
O11 Cs2 O12 56.1(2) . . ?
O11 Cs2 O7 112.0(2) . . ?
O9 Cs2 O10 55.2(3) . . ?
O9 Cs2 O12 133.2(4) . . ?
O12 Cs2 O10 102.6(3) . . ?
O7 Cs2 O10 137.1(4) . . ?
O7 Cs2 O9 109.2(3) . . ?
O7 Cs2 O12 56.32(17) . . ?
C27X Cs2 O12X 125.4(3) . . ?
O10X Cs2 C27X 122.5(5) . . ?
O10X Cs2 O11X 56.6(4) . . ?
O10X Cs2 O12X 100.9(4) . . ?
O11X Cs2 C27X 124.4(4) . . ?
O11X Cs2 O12X 54.2(3) . . ?
O8X Cs2 C27X 98.4(4) . . ?
O8X Cs2 O10X 103.9(5) . . ?
O8X Cs2 O11X 137.2(5) . . ?
O8X Cs2 O12X 101.7(4) . . ?
O9X Cs2 C27X 97.2(4) . . ?
O9X Cs2 O10X 57.1(4) . . ?
O9X Cs2 O11X 113.2(5) . . ?
O9X Cs2 O8X 56.4(4) . . ?
O9X Cs2 O12X 135.8(5) . . ?
O9X Cs2 O7X 111.7(4) . . ?
O7X Cs2 C27X 101.2(3) . . ?
O7X Cs2 O10X 135.2(5) . . ?
O7X Cs2 O11X 108.3(3) . . ?
O7X Cs2 O8X 56.1(3) . . ?
O7X Cs2 O12X 54.4(3) . . ?
C31 O3 Cs1 99.3(12) . . ?
C31 O3 C32 113.4(10) . . ?
C32 O3 Cs1 104.3(12) . . ?
C33 O4 Cs1 118.8(9) . . ?
C33 O4 C34 114.4(10) . . ?
C34 O4 Cs1 118.6(8) . . ?
C46 O10 Cs2 103.7(8) . . ?
C46 O10 C45 112.1(8) . . ?
C45 O10 Cs2 101.3(7) . . ?
C39 O1 Cs1 103.4(9) . . ?
C39 O1 C28 112.7(8) . . ?
C28 O1 Cs1 106.6(9) . . ?
C35 O5 Cs1 101.6(9) . . ?
C36 O5 Cs1 101.0(10) . . ?
C36 O5 C35 112.6(9) . . ?
C47 O11 Cs2 119.6(7) . . ?
C48 O11 Cs2 119.5(5) . . ?
C48 O11 C47 112.4(8) . . ?
C38 O6 Cs1 116.4(8) . . ?
C38 O6 C37 113.5(9) . . ?
C37 O6 Cs1 118.0(6) . . ?
C30 O2 Cs1 117.4(8) . . ?
C29 O2 Cs1 122.4(6) . . ?
C29 O2 C30 113.1(8) . . ?
C42 O8 Cs2 105.1(7) . . ?
C42 O8 C41 113.0(8) . . ?
C41 O8 Cs2 99.7(6) . . ?
C44 O9 Cs2 119.8(6) . . ?
C44 O9 C43 114.3(8) . . ?
C43 O9 Cs2 121.2(7) . . ?
C49 O12 Cs2 105.3(6) . . ?
C49 O12 C50 113.1(6) . . ?
C50 O12 Cs2 104.2(5) . . ?
C40 O7 Cs2 120.6(6) . . ?
C51 O7 Cs2 118.6(4) . . ?
C51 O7 C40 113.2(6) . . ?
Cs2 C47 H00Y 105.7 . . ?
Cs2 C47 H 142.5 . . ?
O11 C47 H00Y 109.8 . . ?
O11 C47 H 109.8 . . ?
O11 C47 C46 109.2(9) . . ?
H00Y C47 H 108.3 . . ?
C46 C47 Cs2 72.2(6) . . ?
C46 C47 H00Y 109.8 . . ?
C46 C47 H 109.8 . . ?
Cs1 C33 H00A 147.0 . . ?
Cs1 C33 H00B 100.2 . . ?
O4 C33 H00A 110.0 . . ?
O4 C33 H00B 110.0 . . ?
O4 C33 C32 108.6(9) . . ?
H00A C33 H00B 108.3 . . ?
C32 C33 Cs1 74.1(6) . . ?
C32 C33 H00A 110.0 . . ?
C32 C33 H00B 110.0 . . ?
O3 C31 H00C 110.1 . . ?
O3 C31 H00D 110.1 . . ?
O3 C31 C30 108.2(9) . . ?
H00C C31 H00D 108.4 . . ?
C30 C31 H00C 110.1 . . ?
C30 C31 H00D 110.1 . . ?
Cs1 C32 H00E 162.9 . . ?
Cs1 C32 H00F 75.8 . . ?
O3 C32 Cs1 54.1(11) . . ?
O3 C32 C33 109.2(9) . . ?
O3 C32 H00E 109.8 . . ?
O3 C32 H00F 109.8 . . ?
C33 C32 Cs1 83.3(7) . . ?
C33 C32 H00E 109.8 . . ?
C33 C32 H00F 109.8 . . ?
H00E C32 H00F 108.3 . . ?
Cs2 C46 H00Z 73.0 . . ?
Cs2 C46 HA 161.9 . . ?
O10 C46 Cs2 54.3(6) . . ?
O10 C46 C47 107.5(8) . . ?
O10 C46 H00Z 110.2 . . ?
O10 C46 HA 110.2 . . ?
C47 C46 Cs2 85.3(6) . . ?
C47 C46 H00Z 110.2 . . ?
C47 C46 HA 110.2 . . ?
H00Z C46 HA 108.5 . . ?
C23 C24 H1 120.2 . . ?
C25 C24 H1 120.2 . . ?
C25 C24 C23 119.6(9) . . ?
C24 C23 H2 119.2 . . ?
C22 C23 C24 121.5(12) . . ?
C22 C23 H2 119.2 . . ?
Cs1 C39 H00G 75.2 . . ?
Cs1 C39 H00H 163.8 . . ?
O1 C39 Cs1 55.1(8) . . ?
O1 C39 H00G 109.8 . . ?
O1 C39 H00H 109.8 . . ?
O1 C39 C38 109.2(8) . . ?
H00G C39 H00H 108.3 . . ?
C38 C39 Cs1 82.9(6) . . ?
C38 C39 H00G 109.8 . . ?
C38 C39 H00H 109.8 . . ?
Cs1 C35 H00I 71.1 . . ?
Cs1 C35 H00J 162.3 . . ?
O5 C35 Cs1 56.0(9) . . ?
O5 C35 H00I 109.9 . . ?
O5 C35 H00J 109.9 . . ?
O5 C35 C34 108.7(8) . . ?
H00I C35 H00J 108.3 . . ?
C34 C35 Cs1 86.2(6) . . ?
C34 C35 H00I 109.9 . . ?
C34 C35 H00J 109.9 . . ?
Cs1 C38 H00K 97.2 . . ?
Cs1 C38 H00L 150.0 . . ?
O6 C38 C39 109.5(9) . . ?
O6 C38 H00K 109.8 . . ?
O6 C38 H00L 109.8 . . ?
C39 C38 Cs1 74.8(6) . . ?
C39 C38 H00K 109.8 . . ?
C39 C38 H00L 109.8 . . ?
H00K C38 H00L 108.2 . . ?
Cs1 C34 H00M 107.1 . . ?
Cs1 C34 H00N 141.6 . . ?
O4 C34 C35 109.6(8) . . ?
O4 C34 H00M 109.7 . . ?
O4 C34 H00N 109.7 . . ?
C35 C34 Cs1 71.2(6) . . ?
C35 C34 H00M 109.7 . . ?
C35 C34 H00N 109.7 . . ?
H00M C34 H00N 108.2 . . ?
C4 C5 H3 120.0 . . ?
C4 C5 C6 120.0(9) . . ?
C6 C5 H3 120.0 . . ?
Cs1 C1 Cs2 133.53(17) . . ?
C27 C1 Cs1 70.2(3) . . ?
C27 C1 Cs2 80.6(3) . . ?
C27 C1 C9 120.9(5) . . ?
C27 C1 C2 129.9(6) . . ?
C9 C1 Cs1 91.1(3) . . ?
C9 C1 Cs2 73.6(3) . . ?
C9 C1 C2 109.2(5) . . ?
C2 C1 Cs1 109.2(3) . . ?
C2 C1 Cs2 117.3(3) . . ?
Cs1 C30 H00O 112.3 . . ?
Cs1 C30 H00P 137.5 . . ?
O2 C30 C31 110.7(9) . . ?
O2 C30 H00O 109.5 . . ?
O2 C30 H00P 109.5 . . ?
C31 C30 Cs1 68.9(7) . . ?
C31 C30 H00O 109.5 . . ?
C31 C30 H00P 109.5 . . ?
H00O C30 H00P 108.1 . . ?
C22 C21 C26 119.3(6) . . ?
C22 C21 C20 131.7(7) . . ?
C20 C21 C26 109.0(6) . . ?
C13 C14 H6 120.1 . . ?
C13 C14 C15 119.8(11) . . ?
C15 C14 H6 120.1 . . ?
Cs1 C19 Cs2 134.43(16) . . ?
C27 C19 Cs1 71.0(3) . . ?
C27 C19 Cs2 80.0(3) . . ?
C18 C19 Cs1 93.0(3) . . ?
C18 C19 Cs2 71.0(3) . . ?
C18 C19 C27 119.0(5) . . ?
C20 C19 Cs1 100.6(3) . . ?
C20 C19 Cs2 122.1(3) . . ?
C20 C19 C27 108.7(5) . . ?
C20 C19 C18 132.3(6) . . ?
Cs2 C44 H00 140.3 . . ?
Cs2 C44 HB 108.5 . . ?
O9 C44 H00 110.0 . . ?
O9 C44 HB 110.0 . . ?
O9 C44 C45 108.3(8) . . ?
H00 C44 HB 108.4 . . ?
C45 C44 Cs2 69.8(6) . . ?
C45 C44 H00 110.0 . . ?
C45 C44 HB 110.0 . . ?
C14 C13 H8 119.8 . . ?
C14 C13 C12 120.5(9) . . ?
C12 C13 H8 119.8 . . ?
Cs2 C45 H4 161.0 . . ?
Cs2 C45 HC 69.2 . . ?
O10 C45 Cs2 56.1(6) . . ?
O10 C45 C44 107.4(8) . . ?
O10 C45 H4 110.2 . . ?
O10 C45 HC 110.2 . . ?
C44 C45 Cs2 87.7(6) . . ?
C44 C45 H4 110.2 . . ?
C44 C45 HC 110.2 . . ?
H4 C45 HC 108.5 . . ?
O5 C36 H00Q 109.9 . . ?
O5 C36 H00R 109.9 . . ?
O5 C36 C37 109.0(9) . . ?
H00Q C36 H00R 108.3 . . ?
C37 C36 H00Q 109.9 . . ?
C37 C36 H00R 109.9 . . ?
Cs1 C27 Cs2 138.83(17) . . ?
C1 C27 Cs1 84.7(3) . . ?
C1 C27 Cs2 76.1(3) . . ?
C1 C27 C19 119.9(5) . . ?
C1 C27 C26 132.1(6) . . ?
C19 C27 Cs1 83.0(3) . . ?
C19 C27 Cs2 76.0(3) . . ?
C26 C27 Cs1 95.9(3) . . ?
C26 C27 Cs2 124.0(4) . . ?
C26 C27 C19 107.6(6) . . ?
Cs2 C42 H01G 74.9 . . ?
Cs2 C42 H01H 162.5 . . ?
O8 C42 Cs2 54.0(6) . . ?
O8 C42 H01G 110.0 . . ?
O8 C42 H01H 110.0 . . ?
O8 C42 C43 108.6(7) . . ?
H01G C42 H01H 108.4 . . ?
C43 C42 Cs2 84.0(5) . . ?
C43 C42 H01G 110.0 . . ?
C43 C42 H01H 110.0 . . ?
Cs2 C10 Cs1 123.29(16) . . ?
C18 C10 Cs1 72.3(3) . . ?
C18 C10 Cs2 79.5(3) . . ?
C18 C10 C9 119.0(5) . . ?
C18 C10 C11 109.6(6) . . ?
C9 C10 Cs1 71.3(3) . . ?
C9 C10 Cs2 81.8(3) . . ?
C9 C10 C11 131.2(6) . . ?
C11 C10 Cs1 131.9(3) . . ?
C11 C10 Cs2 103.5(3) . . ?
Cs1 C28 H01A 161.3 . . ?
Cs1 C28 H01B 76.8 . . ?
O1 C28 Cs1 52.4(7) . . ?
O1 C28 H01A 109.8 . . ?
O1 C28 H01B 109.8 . . ?
O1 C28 C29 109.4(8) . . ?
H01A C28 H01B 108.2 . . ?
C29 C28 Cs1 84.3(6) . . ?
C29 C28 H01A 109.8 . . ?
C29 C28 H01B 109.8 . . ?
Cs1 C37 H01C 140.0 . . ?
Cs1 C37 H01D 109.3 . . ?
O6 C37 C36 109.2(8) . . ?
O6 C37 H01C 109.8 . . ?
O6 C37 H01D 109.8 . . ?
C36 C37 Cs1 69.1(6) . . ?
C36 C37 H01C 109.8 . . ?
C36 C37 H01D 109.8 . . ?
H01C C37 H01D 108.3 . . ?
Cs2 C48 H01I 143.2 . . ?
Cs2 C48 H01J 104.9 . . ?
O11 C48 H01I 109.9 . . ?
O11 C48 H01J 109.9 . . ?
O11 C48 C49 108.8(7) . . ?
H01I C48 H01J 108.3 . . ?
C49 C48 Cs2 72.1(5) . . ?
C49 C48 H01I 109.9 . . ?
C49 C48 H01J 109.9 . . ?
O9 C43 C42 110.2(8) . . ?
O9 C43 H01K 109.6 . . ?
O9 C43 H01L 109.6 . . ?
C42 C43 H01K 109.6 . . ?
C42 C43 H01L 109.6 . . ?
H01K C43 H01L 108.1 . . ?
C5 C4 H11 119.8 . . ?
C5 C4 C3 120.4(9) . . ?
C3 C4 H11 119.8 . . ?
Cs2 C18 Cs1 127.10(16) . . ?
C19 C18 Cs1 63.8(3) . . ?
C19 C18 Cs2 84.5(3) . . ?
C19 C18 C17 132.4(6) . . ?
C10 C18 Cs1 85.8(3) . . ?
C10 C18 Cs2 75.2(3) . . ?
C10 C18 C19 120.6(5) . . ?
C10 C18 C17 106.8(6) . . ?
C17 C18 Cs1 128.1(4) . . ?
C17 C18 Cs2 104.7(3) . . ?
C3 C8 C9 108.1(5) . . ?
C7 C8 C9 131.9(6) . . ?
C7 C8 C3 119.9(5) . . ?
C21 C26 Cs1 94.0(4) . . ?
C27 C26 Cs1 60.4(3) . . ?
C27 C26 C21 106.9(6) . . ?
C25 C26 Cs1 111.4(4) . . ?
C25 C26 C21 119.9(5) . . ?
C25 C26 C27 133.1(6) . . ?
Cs2 C41 H01M 163.2 . . ?
Cs2 C41 H01N 69.2 . . ?
O8 C41 Cs2 58.0(5) . . ?
O8 C41 H01M 109.9 . . ?
O8 C41 H01N 109.9 . . ?
O8 C41 C40 109.1(7) . . ?
H01M C41 H01N 108.3 . . ?
C40 C41 Cs2 86.1(4) . . ?
C40 C41 H01M 109.9 . . ?
C40 C41 H01N 109.9 . . ?
Cs2 C9 Cs1 126.10(15) . . ?
C1 C9 Cs1 65.8(3) . . ?
C1 C9 Cs2 82.3(3) . . ?
C1 C9 C10 120.4(5) . . ?
C1 C9 C8 108.5(5) . . ?
C10 C9 Cs1 86.7(3) . . ?
C10 C9 Cs2 73.1(3) . . ?
C10 C9 C8 131.0(6) . . ?
C8 C9 Cs1 116.1(4) . . ?
C8 C9 Cs2 114.8(4) . . ?
O2 C29 C28 108.7(8) . . ?
O2 C29 H01E 109.9 . . ?
O2 C29 H01F 109.9 . . ?
C28 C29 H01E 109.9 . . ?
C28 C29 H01F 109.9 . . ?
H01E C29 H01F 108.3 . . ?
Cs2 C49 H01O 161.5 . . ?
Cs2 C49 H01P 75.0 . . ?
O12 C49 Cs2 53.3(5) . . ?
O12 C49 C48 109.1(7) . . ?
O12 C49 H01O 109.9 . . ?
O12 C49 H01P 109.9 . . ?
C48 C49 Cs2 85.1(5) . . ?
C48 C49 H01O 109.9 . . ?
C48 C49 H01P 109.9 . . ?
H01O C49 H01P 108.3 . . ?
C14 C15 H16 119.2 . . ?
C16 C15 C14 121.5(9) . . ?
C16 C15 H16 119.2 . . ?
C13 C12 C17 119.3(6) . . ?
C13 C12 C11 130.8(7) . . ?
C11 C12 C17 109.9(6) . . ?
C23 C22 C21 119.3(9) . . ?
C23 C22 H18 120.4 . . ?
C21 C22 H18 120.4 . . ?
Cs2 C40 H01Q 140.1 . . ?
Cs2 C40 H01R 108.3 . . ?
O7 C40 C41 109.5(7) . . ?
O7 C40 H01Q 109.8 . . ?
O7 C40 H01R 109.8 . . ?
C41 C40 Cs2 71.8(5) . . ?
C41 C40 H01Q 109.8 . . ?
C41 C40 H01R 109.8 . . ?
H01Q C40 H01R 108.2 . . ?
C4 C3 C8 120.1(6) . . ?
C4 C3 C2 130.4(7) . . ?
C8 C3 C2 109.4(5) . . ?
C15 C16 H20 120.9 . . ?
C15 C16 C17 118.2(7) . . ?
C17 C16 H20 120.9 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H21 119.9 . . ?
C26 C25 H21 119.9 . . ?
C5 C6 H22 119.9 . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H22 119.9 . . ?
C18 C17 Cs2 54.3(3) . . ?
C12 C17 Cs2 90.3(4) . . ?
C12 C17 C18 107.3(6) . . ?
C16 C17 Cs2 119.2(4) . . ?
C16 C17 C18 131.9(6) . . ?
C16 C17 C12 120.8(6) . . ?
Cs2 C50 H01S 74.2 . . ?
Cs2 C50 H01T 161.7 . . ?
O12 C50 Cs2 53.9(4) . . ?
O12 C50 H01S 109.8 . . ?
O12 C50 H01T 109.8 . . ?
O12 C50 C51 109.3(6) . . ?
H01S C50 H01T 108.3 . . ?
C51 C50 Cs2 85.5(4) . . ?
C51 C50 H01S 109.8 . . ?
C51 C50 H01T 109.8 . . ?
Cs1 C20 H24 121.6 . . ?
C21 C20 Cs1 85.1(3) . . ?
C21 C20 H24 126.1 . . ?
C19 C20 Cs1 57.9(3) . . ?
C19 C20 C21 107.7(5) . . ?
C19 C20 H24 126.1 . . ?
C1 C2 C3 104.7(5) . . ?
C1 C2 H25A 110.8 . . ?
C1 C2 H25B 110.8 . . ?
C3 C2 H25A 110.8 . . ?
C3 C2 H25B 110.8 . . ?
H25A C2 H25B 108.9 . . ?
Cs2 C11 H26 115.0 . . ?
C10 C11 Cs2 55.1(3) . . ?
C10 C11 H26 126.8 . . ?
C12 C11 Cs2 93.8(3) . . ?
C12 C11 C10 106.4(5) . . ?
C12 C11 H26 126.8 . . ?
C8 C7 H27 120.4 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H27 120.4 . . ?
Cs2 C51 H01U 104.9 . . ?
Cs2 C51 H01V 143.5 . . ?
O7 C51 C50 109.6(6) . . ?
O7 C51 H01U 109.8 . . ?
O7 C51 H01V 109.8 . . ?
C50 C51 Cs2 72.0(4) . . ?
C50 C51 H01U 109.8 . . ?
C50 C51 H01V 109.8 . . ?
H01U C51 H01V 108.2 . . ?
C23X C24X H1A 120.0 . . ?
C25X C24X H1A 120.0 . . ?
C25X C24X C23X 120.0(14) . . ?
C24X C23X H2A 119.2 . . ?
C22X C23X C24X 121.5(17) . . ?
C22X C23X H2A 119.2 . . ?
C4X C5X H3A 120.0 . . ?
C4X C5X C6X 119.9(13) . . ?
C6X C5X H3A 120.0 . . ?
Cs2 C1X Cs1 126.2(2) . . ?
C27X C1X Cs1 80.9(5) . . ?
C27X C1X Cs2 76.5(5) . . ?
C27X C1X C9X 120.2(7) . . ?
C27X C1X C2X 130.4(8) . . ?
C9X C1X Cs1 68.5(4) . . ?
C9X C1X Cs2 82.1(4) . . ?
C9X C1X C2X 109.4(7) . . ?
C2X C1X Cs1 121.4(5) . . ?
C2X C1X Cs2 110.4(5) . . ?
C26X C21X C20X 109.9(9) . . ?
C22X C21X C26X 120.6(9) . . ?
C22X C21X C20X 129.5(11) . . ?
C13X C14X H6A 120.2 . . ?
C13X C14X C15X 119.7(18) . . ?
C15X C14X H6A 120.2 . . ?
Cs2 C19X Cs1 129.4(2) . . ?
C27X C19X Cs1 88.8(5) . . ?
C27X C19X Cs2 72.0(5) . . ?
C27X C19X C18X 119.6(7) . . ?
C27X C19X C20X 109.1(7) . . ?
C18X C19X Cs1 65.2(4) . . ?
C18X C19X Cs2 84.0(5) . . ?
C18X C19X C20X 131.4(8) . . ?
C20X C19X Cs1 119.7(5) . . ?
C20X C19X Cs2 110.9(5) . . ?
C14X C13X H8A 119.4 . . ?
C14X C13X C12X 121.2(14) . . ?
C12X C13X H8A 119.4 . . ?
Cs2 C27X Cs1 125.5(2) . . ?
C1X C27X Cs1 77.4(5) . . ?
C1X C27X Cs2 78.3(5) . . ?
C1X C27X C19X 120.3(7) . . ?
C1X C27X C26X 132.1(9) . . ?
C19X C27X Cs1 68.8(4) . . ?
C19X C27X Cs2 83.1(5) . . ?
C19X C27X C26X 107.5(8) . . ?
C26X C27X Cs1 126.6(5) . . ?
C26X C27X Cs2 105.8(5) . . ?
Cs1 C10X Cs2 136.2(2) . . ?
C18X C10X Cs1 77.0(4) . . ?
C18X C10X Cs2 78.5(4) . . ?
C9X C10X Cs1 88.6(5) . . ?
C9X C10X Cs2 72.2(4) . . ?
C9X C10X C18X 118.4(7) . . ?
C9X C10X C11X 132.1(8) . . ?
C11X C10X Cs1 97.5(5) . . ?
C11X C10X Cs2 124.8(5) . . ?
C11X C10X C18X 109.2(8) . . ?
C5X C4X H11A 120.2 . . ?
C5X C4X C3X 119.6(13) . . ?
C3X C4X H11A 120.2 . . ?
Cs1 C18X Cs2 135.8(2) . . ?
C19X C18X Cs1 90.6(5) . . ?
C19X C18X Cs2 72.0(4) . . ?
C19X C18X C10X 120.4(7) . . ?
C19X C18X C17X 132.3(8) . . ?
C10X C18X Cs1 77.0(4) . . ?
C10X C18X Cs2 77.9(4) . . ?
C10X C18X C17X 107.1(8) . . ?
C17X C18X Cs1 97.0(5) . . ?
C17X C18X Cs2 124.9(5) . . ?
C3X C8X C9X 108.6(7) . . ?
C7X C8X C9X 131.1(8) . . ?
C7X C8X C3X 120.3(7) . . ?
C21X C26X Cs2 99.4(6) . . ?
C21X C26X C27X 107.2(9) . . ?
C27X C26X Cs2 53.1(4) . . ?
C25X C26X Cs2 113.6(6) . . ?
C25X C26X C21X 119.4(8) . . ?
C25X C26X C27X 133.4(9) . . ?
Cs2 C9X Cs1 131.3(2) . . ?
C1X C9X Cs1 89.0(5) . . ?
C1X C9X Cs2 73.1(4) . . ?
C1X C9X C10X 121.0(7) . . ?
C1X C9X C8X 107.5(7) . . ?
C10X C9X Cs1 67.0(4) . . ?
C10X C9X Cs2 83.9(4) . . ?
C10X C9X C8X 131.5(8) . . ?
C8X C9X Cs1 115.1(5) . . ?
C8X C9X Cs2 113.4(5) . . ?
C14X C15X H16A 119.6 . . ?
C16X C15X C14X 120.8(13) . . ?
C16X C15X H16A 119.6 . . ?
C13X C12X Cs1 126.4(9) . . ?
C13X C12X C17X 118.0(8) . . ?
C17X C12X Cs1 69.5(5) . . ?
C11X C12X Cs1 69.4(4) . . ?
C11X C12X C13X 132.2(10) . . ?
C11X C12X C17X 109.8(8) . . ?
C23X C22X C21X 118.6(14) . . ?
C23X C22X H18A 120.7 . . ?
C21X C22X H18A 120.7 . . ?
C4X C3X C8X 120.5(8) . . ?
C4X C3X C2X 130.3(9) . . ?
C8X C3X C2X 109.1(7) . . ?
C15X C16X H20A 120.3 . . ?
C15X C16X C17X 119.4(9) . . ?
C17X C16X H20A 120.3 . . ?
C24X C25X C26X 119.9(10) . . ?
C24X C25X H21A 120.1 . . ?
C26X C25X H21A 120.1 . . ?
C5X C6X H22A 119.2 . . ?
C7X C6X C5X 121.6(11) . . ?
C7X C6X H22A 119.2 . . ?
C18X C17X Cs1 59.7(4) . . ?
C12X C17X Cs1 89.0(5) . . ?
C12X C17X C18X 106.8(8) . . ?
C16X C17X Cs1 116.2(6) . . ?
C16X C17X C18X 132.5(8) . . ?
C16X C17X C12X 120.7(8) . . ?
C21X C20X C19X 106.3(8) . . ?
C21X C20X H24A 126.9 . . ?
C19X C20X H24A 126.9 . . ?
C1X C2X H25C 110.7 . . ?
C1X C2X H25D 110.7 . . ?
C3X C2X C1X 105.4(7) . . ?
C3X C2X H25C 110.7 . . ?
C3X C2X H25D 110.7 . . ?
H25C C2X H25D 108.8 . . ?
Cs1 C11X H26A 115.7 . . ?
C10X C11X Cs1 59.7(4) . . ?
C10X C11X H26A 126.4 . . ?
C12X C11X Cs1 89.4(5) . . ?
C12X C11X C10X 107.1(7) . . ?
C12X C11X H26A 126.4 . . ?
C8X C7X H27A 121.0 . . ?
C6X C7X C8X 118.0(9) . . ?
C6X C7X H27A 121.0 . . ?
C46X O10X Cs2 102.0(12) . . ?
C45X O10X Cs2 100.7(10) . . ?
C45X O10X C46X 114.3(13) . . ?
C47X O11X Cs2 113.4(11) . . ?
C47X O11X C48X 114.9(12) . . ?
C48X O11X Cs2 118.6(8) . . ?
C42X O8X Cs2 102.1(10) . . ?
C42X O8X C41X 111.7(11) . . ?
C41X O8X Cs2 102.1(9) . . ?
C44X O9X Cs2 120.0(9) . . ?
C44X O9X C43X 114.1(11) . . ?
C43X O9X Cs2 120.1(10) . . ?
C49X O12X Cs2 105.9(9) . . ?
C50X O12X Cs2 104.5(8) . . ?
C50X O12X C49X 112.0(10) . . ?
C40X O7X Cs2 118.5(7) . . ?
C40X O7X C51X 113.4(9) . . ?
C51X O7X Cs2 121.9(7) . . ?
Cs2 C47X H28A 101.0 . . ?
Cs2 C47X H28B 148.5 . . ?
O11X C47X Cs2 47.3(9) . . ?
O11X C47X H28A 109.8 . . ?
O11X C47X H28B 109.8 . . ?
O11X C47X C46X 109.5(14) . . ?
H28A C47X H28B 108.2 . . ?
C46X C47X Cs2 69.6(10) . . ?
C46X C47X H28A 109.8 . . ?
C46X C47X H28B 109.8 . . ?
Cs2 C46X H5 69.9 . . ?
Cs2 C46X HD 160.7 . . ?
O10X C46X Cs2 55.5(10) . . ?
O10X C46X C47X 108.4(13) . . ?
O10X C46X H5 110.0 . . ?
O10X C46X HD 110.0 . . ?
C47X C46X Cs2 88.0(10) . . ?
C47X C46X H5 110.0 . . ?
C47X C46X HD 110.0 . . ?
H5 C46X HD 108.4 . . ?
Cs2 C44X H7 141.7 . . ?
Cs2 C44X HE 106.5 . . ?
O9X C44X H7 110.1 . . ?
O9X C44X HE 110.1 . . ?
O9X C44X C45X 108.1(12) . . ?
H7 C44X HE 108.4 . . ?
C45X C44X Cs2 71.1(8) . . ?
C45X C44X H7 110.1 . . ?
C45X C44X HE 110.1 . . ?
Cs2 C45X H1BA 162.9 . . ?
Cs2 C45X H1BB 71.3 . . ?
O10X C45X Cs2 56.6(8) . . ?
O10X C45X C44X 110.3(12) . . ?
O10X C45X H1BA 109.6 . . ?
O10X C45X H1BB 109.6 . . ?
C44X C45X Cs2 86.1(9) . . ?
C44X C45X H1BA 109.6 . . ?
C44X C45X H1BB 109.6 . . ?
H1BA C45X H1BB 108.1 . . ?
Cs2 C42X H0A 71.5 . . ?
Cs2 C42X H0B 162.1 . . ?
O8X C42X Cs2 55.7(9) . . ?
O8X C42X H0A 109.8 . . ?
O8X C42X H0B 109.8 . . ?
O8X C42X C43X 109.4(11) . . ?
H0A C42X H0B 108.2 . . ?
C43X C42X Cs2 86.4(8) . . ?
C43X C42X H0A 109.8 . . ?
C43X C42X H0B 109.8 . . ?
O11X C48X H1CA 109.8 . . ?
O11X C48X H1CB 109.8 . . ?
O11X C48X C49X 109.2(11) . . ?
H1CA C48X H1CB 108.3 . . ?
C49X C48X H1CA 109.8 . . ?
C49X C48X H1CB 109.8 . . ?
Cs2 C43X H1DA 109.0 . . ?
Cs2 C43X H1DB 139.5 . . ?
O9X C43X C42X 108.8(11) . . ?
O9X C43X H1DA 109.9 . . ?
O9X C43X H1DB 109.9 . . ?
C42X C43X Cs2 71.0(7) . . ?
C42X C43X H1DA 109.9 . . ?
C42X C43X H1DB 109.9 . . ?
H1DA C43X H1DB 108.3 . . ?
Cs2 C41X H01W 161.3 . . ?
Cs2 C41X H01X 71.1 . . ?
O8X C41X Cs2 55.4(8) . . ?
O8X C41X H01W 109.8 . . ?
O8X C41X H01X 109.8 . . ?
O8X C41X C40X 109.4(10) . . ?
H01W C41X H01X 108.2 . . ?
C40X C41X Cs2 87.3(7) . . ?
C40X C41X H01W 109.8 . . ?
C40X C41X H01X 109.8 . . ?
Cs2 C49X H01Y 161.2 . . ?
Cs2 C49X HF 74.1 . . ?
O12X C49X Cs2 53.3(8) . . ?
O12X C49X C48X 108.3(10) . . ?
O12X C49X H01Y 110.0 . . ?
O12X C49X HF 110.0 . . ?
C48X C49X Cs2 85.6(8) . . ?
C48X C49X H01Y 110.0 . . ?
C48X C49X HF 110.0 . . ?
H01Y C49X HF 108.4 . . ?
Cs2 C40X H01Z 140.6 . . ?
Cs2 C40X HG 108.4 . . ?
O7X C40X C41X 109.7(9) . . ?
O7X C40X H01Z 109.7 . . ?
O7X C40X HG 109.7 . . ?
C41X C40X Cs2 70.5(6) . . ?
C41X C40X H01Z 109.7 . . ?
C41X C40X HG 109.7 . . ?
H01Z C40X HG 108.2 . . ?
Cs2 C50X H01 74.2 . . ?
Cs2 C50X HH 162.8 . . ?
O12X C50X Cs2 54.5(7) . . ?
O12X C50X H01 110.1 . . ?
O12X C50X HH 110.1 . . ?
O12X C50X C51X 108.2(9) . . ?
H01 C50X HH 108.4 . . ?
C51X C50X Cs2 84.1(6) . . ?
C51X C50X H01 110.1 . . ?
C51X C50X HH 110.1 . . ?
O7X C51X C50X 109.0(9) . . ?
O7X C51X H9 109.9 . . ?
O7X C51X HI 109.9 . . ?
C50X C51X H9 109.9 . . ?
C50X C51X HI 109.9 . . ?
H9 C51X HI 108.3 . . ?
C31X O3X Cs1 97.4(15) . . ?
C31X O3X C32X 111.6(12) . . ?
C32X O3X Cs1 103.2(14) . . ?
C33X O4X Cs1 121.0(11) . . ?
C33X O4X C34X 113.3(12) . . ?
C34X O4X Cs1 120.4(10) . . ?
C39X O1X Cs1 106.6(10) . . ?
C39X O1X C28X 113.5(10) . . ?
C28X O1X Cs1 105.3(10) . . ?
C35X O5X Cs1 102.0(11) . . ?
C36X O5X Cs1 98.8(12) . . ?
C36X O5X C35X 112.9(11) . . ?
C38X O6X Cs1 118.8(10) . . ?
C37X O6X Cs1 120.4(8) . . ?
C37X O6X C38X 113.9(10) . . ?
C30X O2X Cs1 119.2(9) . . ?
C30X O2X C29X 112.2(10) . . ?
C29X O2X Cs1 123.3(8) . . ?
Cs1 C33X H29A 141.8 . . ?
Cs1 C33X H29B 106.1 . . ?
O4X C33X H29A 110.1 . . ?
O4X C33X H29B 110.1 . . ?
O4X C33X C32X 107.9(10) . . ?
H29A C33X H29B 108.4 . . ?
C32X C33X Cs1 71.8(8) . . ?
C32X C33X H29A 110.1 . . ?
C32X C33X H29B 110.1 . . ?
Cs1 C31X H1EA 67.0 . . ?
Cs1 C31X H1EB 162.9 . . ?
O3X C31X Cs1 59.5(13) . . ?
O3X C31X H1EA 110.0 . . ?
O3X C31X H1EB 110.0 . . ?
O3X C31X C30X 108.6(11) . . ?
H1EA C31X H1EB 108.4 . . ?
C30X C31X Cs1 86.8(8) . . ?
C30X C31X H1EA 110.0 . . ?
C30X C31X H1EB 110.0 . . ?
Cs1 C32X H1FA 162.1 . . ?
Cs1 C32X H1FB 72.8 . . ?
O3X C32X Cs1 54.8(13) . . ?
O3X C32X C33X 108.7(11) . . ?
O3X C32X H1FA 110.0 . . ?
O3X C32X H1FB 110.0 . . ?
C33X C32X Cs1 85.6(8) . . ?
C33X C32X H1FA 110.0 . . ?
C33X C32X H1FB 110.0 . . ?
H1FA C32X H1FB 108.3 . . ?
Cs1 C39X H1GA 79.1 . . ?
Cs1 C39X H1GB 161.9 . . ?
O1X C39X Cs1 52.4(9) . . ?
O1X C39X H1GA 109.7 . . ?
O1X C39X H1GB 109.7 . . ?
O1X C39X C38X 109.6(10) . . ?
H1GA C39X H1GB 108.2 . . ?
C38X C39X Cs1 82.1(7) . . ?
C38X C39X H1GA 109.7 . . ?
C38X C39X H1GB 109.7 . . ?
Cs1 C35X H1HA 72.5 . . ?
Cs1 C35X H1HB 163.2 . . ?
O5X C35X Cs1 55.9(10) . . ?
O5X C35X H1HA 109.8 . . ?
O5X C35X H1HB 109.8 . . ?
O5X C35X C34X 109.3(10) . . ?
H1HA C35X H1HB 108.3 . . ?
C34X C35X Cs1 84.9(8) . . ?
C34X C35X H1HA 109.8 . . ?
C34X C35X H1HB 109.8 . . ?
Cs1 C38X H1IA 97.9 . . ?
Cs1 C38X H1IB 148.4 . . ?
O6X C38X C39X 108.8(10) . . ?
O6X C38X H1IA 109.9 . . ?
O6X C38X H1IB 109.9 . . ?
C39X C38X Cs1 75.8(7) . . ?
C39X C38X H1IA 109.9 . . ?
C39X C38X H1IB 109.9 . . ?
H1IA C38X H1IB 108.3 . . ?
Cs1 C34X H00S 104.9 . . ?
Cs1 C34X H00T 142.8 . . ?
O4X C34X C35X 108.6(10) . . ?
O4X C34X H00S 110.0 . . ?
O4X C34X H00T 110.0 . . ?
C35X C34X Cs1 72.6(7) . . ?
C35X C34X H00S 110.0 . . ?
C35X C34X H00T 110.0 . . ?
H00S C34X H00T 108.4 . . ?
Cs1 C30X H00U 111.8 . . ?
Cs1 C30X H00V 137.3 . . ?
O2X C30X C31X 109.8(10) . . ?
O2X C30X H00U 109.7 . . ?
O2X C30X H00V 109.7 . . ?
C31X C30X Cs1 70.1(7) . . ?
C31X C30X H00U 109.7 . . ?
C31X C30X H00V 109.7 . . ?
H00U C30X H00V 108.2 . . ?
Cs1 C36X H00W 161.4 . . ?
Cs1 C36X H00X 66.6 . . ?
O5X C36X Cs1 58.6(11) . . ?
O5X C36X H00W 110.0 . . ?
O5X C36X H00X 110.0 . . ?
O5X C36X C37X 108.3(10) . . ?
H00W C36X H00X 108.4 . . ?
C37X C36X Cs1 88.2(8) . . ?
C37X C36X H00W 110.0 . . ?
C37X C36X H00X 110.0 . . ?
Cs1 C28X H1JA 162.5 . . ?
Cs1 C28X H1JB 77.4 . . ?
O1X C28X Cs1 53.3(9) . . ?
O1X C28X H1JA 109.8 . . ?
O1X C28X H1JB 109.8 . . ?
O1X C28X C29X 109.2(9) . . ?
H1JA C28X H1JB 108.3 . . ?
C29X C28X Cs1 82.6(7) . . ?
C29X C28X H1JA 109.8 . . ?
C29X C28X H1JB 109.8 . . ?
Cs1 C37X H1KA 133.2 . . ?
Cs1 C37X H1KB 116.0 . . ?
O6X C37X C36X 109.5(10) . . ?
O6X C37X H1KA 109.8 . . ?
O6X C37X H1KB 109.8 . . ?
C36X C37X Cs1 69.3(7) . . ?
C36X C37X H1KA 109.8 . . ?
C36X C37X H1KB 109.8 . . ?
H1KA C37X H1KB 108.2 . . ?
Cs1 C29X H1LA 138.6 . . ?
Cs1 C29X H1LB 108.6 . . ?
O2X C29X C28X 110.6(9) . . ?
O2X C29X H1LA 109.5 . . ?
O2X C29X H1LB 109.5 . . ?
C28X C29X Cs1 75.0(7) . . ?
C28X C29X H1LA 109.5 . . ?
C28X C29X H1LB 109.5 . . ?
H1LA C29X H1LB 108.1 . . ?

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
Cs1 O3 C31 C30 76.5(10) . . . . ?
Cs1 O3 C32 C33 -66.1(11) . . . . ?
Cs1 O4 C33 C32 -37.2(15) . . . . ?
Cs1 O4 C34 C35 26.6(15) . . . . ?
Cs1 O1 C39 C38 66.2(9) . . . . ?
Cs1 O1 C28 C29 -66.2(9) . . . . ?
Cs1 O5 C35 C34 71.7(9) . . . . ?
Cs1 O5 C36 C37 -75.0(10) . . . . ?
Cs1 O6 C38 C39 40.7(11) . . . . ?
Cs1 O6 C37 C36 -23.1(13) . . . . ?
Cs1 O2 C30 C31 18.6(13) . . . . ?
Cs1 O2 C29 C28 -30.9(13) . . . . ?
Cs1 C33 C32 O3 48.3(12) . . . . ?
Cs1 C39 C38 O6 -28.2(9) . . . . ?
Cs1 C35 C34 O4 -18.6(11) . . . . ?
Cs1 C1 C27 Cs2 -143.29(14) . . . . ?
Cs1 C1 C27 C19 -78.8(5) . . . . ?
Cs1 C1 C27 C26 93.2(6) . . . . ?
Cs1 C1 C9 Cs2 135.45(14) . . . . ?
Cs1 C1 C9 C10 70.3(5) . . . . ?
Cs1 C1 C9 C8 -110.9(4) . . . . ?
Cs1 C1 C2 C3 97.2(4) . . . . ?
Cs1 C19 C27 Cs2 144.33(13) . . . . ?
Cs1 C19 C27 C1 79.8(5) . . . . ?
Cs1 C19 C27 C26 -93.9(4) . . . . ?
Cs1 C19 C18 Cs2 -136.32(14) . . . . ?
Cs1 C19 C18 C10 -67.2(5) . . . . ?
Cs1 C19 C18 C17 118.8(6) . . . . ?
Cs1 C19 C20 C21 72.1(4) . . . . ?
Cs1 C27 C26 C21 -84.9(4) . . . . ?
Cs1 C27 C26 C25 92.4(7) . . . . ?
Cs1 C10 C18 Cs2 130.20(12) . . . . ?
Cs1 C10 C18 C19 56.0(5) . . . . ?
Cs1 C10 C18 C17 -128.6(4) . . . . ?
Cs1 C10 C9 Cs2 -129.37(12) . . . . ?
Cs1 C10 C9 C1 -59.4(5) . . . . ?
Cs1 C10 C9 C8 122.2(6) . . . . ?
Cs1 C10 C11 Cs2 166.9(6) . . . . ?
Cs1 C10 C11 C12 83.9(6) . . . . ?
Cs1 C28 C29 O2 20.1(9) . . . . ?
Cs1 C18 C17 Cs2 -176.6(6) . . . . ?
Cs1 C18 C17 C12 -99.2(6) . . . . ?
Cs1 C18 C17 C16 84.1(8) . . . . ?
Cs1 C26 C25 C24 -109.1(8) . . . . ?
Cs1 C1X C27X Cs2 130.79(17) . . . . ?
Cs1 C1X C27X C19X 56.0(7) . . . . ?
Cs1 C1X C27X C26X -128.4(9) . . . . ?
Cs1 C1X C9X Cs2 -134.05(18) . . . . ?
Cs1 C1X C9X C10X -62.2(7) . . . . ?
Cs1 C1X C9X C8X 116.1(6) . . . . ?
Cs1 C1X C2X C3X -74.4(8) . . . . ?
Cs1 C19X C27X Cs2 -132.36(18) . . . . ?
Cs1 C19X C27X C1X -60.2(7) . . . . ?
Cs1 C19X C27X C26X 123.2(6) . . . . ?
Cs1 C19X C18X Cs2 138.7(2) . . . . ?
Cs1 C19X C18X C10X 75.2(7) . . . . ?
Cs1 C19X C18X C17X -100.1(9) . . . . ?
Cs1 C19X C20X C21X -102.0(7) . . . . ?
Cs1 C27X C26X Cs2 163.9(9) . . . . ?
Cs1 C27X C26X C21X 75.0(9) . . . . ?
Cs1 C27X C26X C25X -107.4(11) . . . . ?
Cs1 C10X C18X Cs2 -143.40(18) . . . . ?
Cs1 C10X C18X C19X -82.9(7) . . . . ?
Cs1 C10X C18X C17X 93.4(6) . . . . ?
Cs1 C10X C9X Cs2 140.00(19) . . . . ?
Cs1 C10X C9X C1X 74.0(7) . . . . ?
Cs1 C10X C9X C8X -104.0(9) . . . . ?
Cs1 C10X C11X C12X -78.9(6) . . . . ?
Cs1 C18X C17X C12X 78.6(6) . . . . ?
Cs1 C18X C17X C16X -99.1(10) . . . . ?
Cs1 C12X C17X C18X -57.9(5) . . . . ?
Cs1 C12X C17X C16X 120.1(8) . . . . ?
Cs1 C12X C11X C10X 57.9(5) . . . . ?
Cs1 O3X C31X C30X 74.6(12) . . . . ?
Cs1 O3X C32X C33X -70.3(12) . . . . ?
Cs1 O4X C33X C32X -28.6(19) . . . . ?
Cs1 O4X C34X C35X 30.3(18) . . . . ?
Cs1 O1X C39X C38X 62.7(12) . . . . ?
Cs1 O1X C28X C29X -64.5(11) . . . . ?
Cs1 O5X C35X C34X 69.5(11) . . . . ?
Cs1 O5X C36X C37X -76.1(11) . . . . ?
Cs1 O6X C38X C39X 40.8(14) . . . . ?
Cs1 O6X C37X C36X -13.3(17) . . . . ?
Cs1 O2X C30X C31X 19.6(16) . . . . ?
Cs1 O2X C29X C28X -25.1(17) . . . . ?
Cs1 C33X C32X O3X 50.5(14) . . . . ?
Cs1 C31X C30X O2X -13.8(12) . . . . ?
Cs1 C39X C38X O6X -27.0(10) . . . . ?
Cs1 C35X C34X O4X -20.4(13) . . . . ?
Cs1 C36X C37X O6X 9.3(12) . . . . ?
Cs1 C28X C29X O2X 16.0(11) . . . . ?
Cs2 O10 C46 C47 70.6(10) . . . . ?
Cs2 O10 C45 C44 -74.8(9) . . . . ?
Cs2 O11 C47 C46 28.9(12) . . . . ?
Cs2 O11 C48 C49 -30.2(10) . . . . ?
Cs2 O8 C42 C43 67.6(8) . . . . ?
Cs2 O8 C41 C40 -72.5(7) . . . . ?
Cs2 O9 C44 C45 -24.5(11) . . . . ?
Cs2 O9 C43 C42 28.6(11) . . . . ?
Cs2 O12 C49 C48 -68.3(8) . . . . ?
Cs2 O12 C50 C51 69.0(7) . . . . ?
Cs2 O7 C40 C41 -25.1(9) . . . . ?
Cs2 O7 C51 C50 29.8(8) . . . . ?
Cs2 C47 C46 O10 -50.2(8) . . . . ?
Cs2 C1 C27 Cs1 143.29(14) . . . . ?
Cs2 C1 C27 C19 64.5(5) . . . . ?
Cs2 C1 C27 C26 -123.5(6) . . . . ?
Cs2 C1 C9 Cs1 -135.45(14) . . . . ?
Cs2 C1 C9 C10 -65.1(5) . . . . ?
Cs2 C1 C9 C8 113.6(4) . . . . ?
Cs2 C1 C2 C3 -81.9(5) . . . . ?
Cs2 C19 C27 Cs1 -144.33(13) . . . . ?
Cs2 C19 C27 C1 -64.6(5) . . . . ?
Cs2 C19 C27 C26 121.7(4) . . . . ?
Cs2 C19 C18 Cs1 136.32(14) . . . . ?
Cs2 C19 C18 C10 69.1(5) . . . . ?
Cs2 C19 C18 C17 -104.8(6) . . . . ?
Cs2 C19 C20 Cs1 -163.1(5) . . . . ?
Cs2 C19 C20 C21 -91.0(5) . . . . ?
Cs2 C44 C45 O10 53.3(7) . . . . ?
Cs2 C27 C26 Cs1 169.2(5) . . . . ?
Cs2 C27 C26 C21 84.3(6) . . . . ?
Cs2 C27 C26 C25 -98.4(7) . . . . ?
Cs2 C42 C43 O9 -18.9(8) . . . . ?
Cs2 C10 C18 Cs1 -130.20(12) . . . . ?
Cs2 C10 C18 C19 -74.2(5) . . . . ?
Cs2 C10 C18 C17 101.2(4) . . . . ?
Cs2 C10 C9 Cs1 129.37(12) . . . . ?
Cs2 C10 C9 C1 70.0(5) . . . . ?
Cs2 C10 C9 C8 -108.4(6) . . . . ?
Cs2 C10 C11 C12 -83.0(4) . . . . ?
Cs2 C48 C49 O12 48.4(6) . . . . ?
Cs2 C18 C17 C12 77.4(5) . . . . ?
Cs2 C18 C17 C16 -99.4(7) . . . . ?
Cs2 C41 C40 O7 17.1(6) . . . . ?
Cs2 C50 C51 O7 -20.8(6) . . . . ?
Cs2 C1X C27X Cs1 -130.79(17) . . . . ?
Cs2 C1X C27X C19X -74.7(7) . . . . ?
Cs2 C1X C27X C26X 100.8(9) . . . . ?
Cs2 C1X C9X Cs1 134.05(18) . . . . ?
Cs2 C1X C9X C10X 71.8(7) . . . . ?
Cs2 C1X C9X C8X -109.8(6) . . . . ?
Cs2 C1X C2X C3X 90.2(7) . . . . ?
Cs2 C19X C27X Cs1 132.36(18) . . . . ?
Cs2 C19X C27X C1X 72.1(7) . . . . ?
Cs2 C19X C27X C26X -104.4(6) . . . . ?
Cs2 C19X C18X Cs1 -138.7(2) . . . . ?
Cs2 C19X C18X C10X -63.5(7) . . . . ?
Cs2 C19X C18X C17X 121.3(9) . . . . ?
Cs2 C19X C20X C21X 75.3(7) . . . . ?
Cs2 C27X C26X C21X -88.9(7) . . . . ?
Cs2 C27X C26X C25X 88.8(11) . . . . ?
Cs2 C10X C18X Cs1 143.40(18) . . . . ?
Cs2 C10X C18X C19X 60.5(7) . . . . ?
Cs2 C10X C18X C17X -123.1(6) . . . . ?
Cs2 C10X C9X Cs1 -140.00(19) . . . . ?
Cs2 C10X C9X C1X -66.0(7) . . . . ?
Cs2 C10X C9X C8X 116.0(9) . . . . ?
Cs2 C10X C11X Cs1 167.9(7) . . . . ?
Cs2 C10X C11X C12X 89.0(7) . . . . ?
Cs2 C18X C17X Cs1 -165.4(7) . . . . ?
Cs2 C18X C17X C12X -86.8(8) . . . . ?
Cs2 C18X C17X C16X 95.5(11) . . . . ?
Cs2 C26X C25X C24X -116.2(10) . . . . ?
Cs2 O10X C46X C47X 74.2(16) . . . . ?
Cs2 O10X C45X C44X -70.7(14) . . . . ?
Cs2 O11X C47X C46X 33.8(17) . . . . ?
Cs2 O11X C48X C49X -33.7(16) . . . . ?
Cs2 O8X C42X C43X 71.3(11) . . . . ?
Cs2 O8X C41X C40X -72.3(11) . . . . ?
Cs2 O9X C44X C45X -27.8(17) . . . . ?
Cs2 O9X C43X C42X 24.1(17) . . . . ?
Cs2 O12X C49X C48X -69.7(12) . . . . ?
Cs2 O12X C50X C51X 68.4(10) . . . . ?
Cs2 O7X C40X C41X -24.5(12) . . . . ?
Cs2 O7X C51X C50X 30.4(13) . . . . ?
Cs2 C47X C46X O10X -52.5(13) . . . . ?
Cs2 C44X C45X O10X 52.2(12) . . . . ?
Cs2 C42X C43X O9X -16.5(12) . . . . ?
Cs2 C41X C40X O7X 17.4(9) . . . . ?
Cs2 C50X C51X O7X -19.9(9) . . . . ?
O3 C31 C30 Cs1 -55.6(13) . . . . ?
O3 C31 C30 O2 -69.3(16) . . . . ?
O4 C33 C32 Cs1 25.1(11) . . . . ?
O4 C33 C32 O3 73.4(17) . . . . ?
O1 C39 C38 Cs1 -49.1(9) . . . . ?
O1 C39 C38 O6 -77.3(14) . . . . ?
O1 C28 C29 O2 66.9(13) . . . . ?
O5 C35 C34 Cs1 -52.1(10) . . . . ?
O5 C35 C34 O4 -70.8(15) . . . . ?
O5 C36 C37 Cs1 53.7(10) . . . . ?
O5 C36 C37 O6 70.5(15) . . . . ?
O11 C47 C46 Cs2 -19.8(9) . . . . ?
O11 C47 C46 O10 -70.0(13) . . . . ?
O11 C48 C49 Cs2 20.7(7) . . . . ?
O11 C48 C49 O12 69.0(10) . . . . ?
O8 C42 C43 O9 -67.7(11) . . . . ?
O8 C41 C40 Cs2 54.2(7) . . . . ?
O8 C41 C40 O7 71.3(9) . . . . ?
O9 C44 C45 Cs2 17.2(8) . . . . ?
O9 C44 C45 O10 70.5(12) . . . . ?
O12 C50 C51 Cs2 -49.2(6) . . . . ?
O12 C50 C51 O7 -70.0(9) . . . . ?
C47 O11 C48 Cs2 -148.0(14) . . . . ?
C47 O11 C48 C49 -178.1(10) . . . . ?
C33 O4 C34 Cs1 148(2) . . . . ?
C33 O4 C34 C35 174.7(15) . . . . ?
C31 O3 C32 Cs1 -107(2) . . . . ?
C31 O3 C32 C33 -173.1(16) . . . . ?
C32 O3 C31 C30 -173.4(16) . . . . ?
C46 O10 C45 Cs2 -110.0(11) . . . . ?
C46 O10 C45 C44 175.2(10) . . . . ?
C24 C23 C22 C21 -4(3) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C39 O1 C28 Cs1 -112.7(14) . . . . ?
C39 O1 C28 C29 -178.9(12) . . . . ?
C35 O5 C36 C37 177.4(13) . . . . ?
C38 O6 C37 Cs1 -141.2(15) . . . . ?
C38 O6 C37 C36 -164.4(11) . . . . ?
C34 O4 C33 Cs1 -148(2) . . . . ?
C34 O4 C33 C32 174.7(14) . . . . ?
C5 C4 C3 C8 -1.1(14) . . . . ?
C5 C4 C3 C2 176.1(9) . . . . ?
C5 C6 C7 C8 2.5(13) . . . . ?
C1 C27 C26 Cs1 -88.2(6) . . . . ?
C1 C27 C26 C21 -173.1(6) . . . . ?
C1 C27 C26 C25 4.2(11) . . . . ?
C30 O2 C29 C28 179.5(12) . . . . ?
C21 C26 C25 C24 -0.9(10) . . . . ?
C14 C13 C12 C17 0.6(13) . . . . ?
C14 C13 C12 C11 -177.1(9) . . . . ?
C14 C15 C16 C17 0.5(12) . . . . ?
C19 C27 C26 Cs1 84.5(4) . . . . ?
C19 C27 C26 C21 -0.5(6) . . . . ?
C19 C27 C26 C25 176.9(6) . . . . ?
C19 C18 C17 Cs2 96.0(7) . . . . ?
C19 C18 C17 C12 173.4(6) . . . . ?
C19 C18 C17 C16 -3.4(11) . . . . ?
C44 O9 C43 C42 -175.7(10) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C13 C12 C17 Cs2 -124.3(6) . . . . ?
C13 C12 C17 C18 -176.6(6) . . . . ?
C13 C12 C17 C16 0.6(10) . . . . ?
C13 C12 C11 Cs2 122.0(8) . . . . ?
C13 C12 C11 C10 176.6(7) . . . . ?
C45 O10 C46 Cs2 108.4(10) . . . . ?
C45 O10 C46 C47 179.0(10) . . . . ?
C36 O5 C35 Cs1 107.3(15) . . . . ?
C36 O5 C35 C34 179.0(13) . . . . ?
C27 C1 C9 Cs1 -67.4(5) . . . . ?
C27 C1 C9 Cs2 68.0(5) . . . . ?
C27 C1 C9 C10 2.9(8) . . . . ?
C27 C1 C9 C8 -178.4(5) . . . . ?
C27 C1 C2 C3 177.0(6) . . . . ?
C27 C19 C18 Cs1 69.9(4) . . . . ?
C27 C19 C18 Cs2 -66.4(5) . . . . ?
C27 C19 C18 C10 2.7(8) . . . . ?
C27 C19 C18 C17 -171.2(6) . . . . ?
C27 C19 C20 Cs1 -73.4(4) . . . . ?
C27 C19 C20 C21 -1.3(6) . . . . ?
C27 C26 C25 C24 -178.0(9) . . . . ?
C42 O8 C41 Cs2 -111.0(10) . . . . ?
C42 O8 C41 C40 176.5(8) . . . . ?
C10 C18 C17 Cs2 -78.6(4) . . . . ?
C10 C18 C17 C12 -1.2(6) . . . . ?
C10 C18 C17 C16 -178.0(6) . . . . ?
C28 O1 C39 Cs1 114.7(13) . . . . ?
C28 O1 C39 C38 -179.1(12) . . . . ?
C37 O6 C38 Cs1 141.9(14) . . . . ?
C37 O6 C38 C39 -177.5(11) . . . . ?
C48 O11 C47 Cs2 147.9(13) . . . . ?
C48 O11 C47 C46 176.8(9) . . . . ?
C43 O9 C44 Cs2 -156.1(15) . . . . ?
C43 O9 C44 C45 179.4(10) . . . . ?
C4 C5 C6 C7 -4.7(17) . . . . ?
C4 C3 C2 C1 -175.7(8) . . . . ?
C18 C19 C27 Cs1 -82.7(5) . . . . ?
C18 C19 C27 Cs2 61.6(4) . . . . ?
C18 C19 C27 C1 -2.9(8) . . . . ?
C18 C19 C27 C26 -176.7(5) . . . . ?
C18 C19 C20 Cs1 104.0(6) . . . . ?
C18 C19 C20 C21 176.1(6) . . . . ?
C18 C10 C9 Cs1 56.3(5) . . . . ?
C18 C10 C9 Cs2 -73.1(5) . . . . ?
C18 C10 C9 C1 -3.1(8) . . . . ?
C18 C10 C9 C8 178.5(6) . . . . ?
C18 C10 C11 Cs2 83.4(4) . . . . ?
C18 C10 C11 C12 0.5(6) . . . . ?
C8 C3 C2 C1 1.8(6) . . . . ?
C26 C21 C22 C23 0.4(15) . . . . ?
C26 C21 C20 Cs1 55.0(4) . . . . ?
C26 C21 C20 C19 1.0(6) . . . . ?
C41 O8 C42 Cs2 107.7(10) . . . . ?
C41 O8 C42 C43 175.3(9) . . . . ?
C9 C1 C27 Cs1 78.9(5) . . . . ?
C9 C1 C27 Cs2 -64.4(5) . . . . ?
C9 C1 C27 C19 0.2(8) . . . . ?
C9 C1 C27 C26 172.1(6) . . . . ?
C9 C1 C2 C3 -0.9(6) . . . . ?
C9 C10 C18 Cs1 -55.8(5) . . . . ?
C9 C10 C18 Cs2 74.4(5) . . . . ?
C9 C10 C18 C19 0.2(8) . . . . ?
C9 C10 C18 C17 175.6(5) . . . . ?
C9 C10 C11 Cs2 -90.9(6) . . . . ?
C9 C10 C11 C12 -173.9(6) . . . . ?
C9 C8 C3 C4 175.8(7) . . . . ?
C9 C8 C3 C2 -2.0(7) . . . . ?
C9 C8 C7 C6 -175.7(7) . . . . ?
C29 O2 C30 Cs1 151.3(17) . . . . ?
C29 O2 C30 C31 169.9(12) . . . . ?
C49 O12 C50 Cs2 113.9(9) . . . . ?
C49 O12 C50 C51 -177.1(8) . . . . ?
C15 C14 C13 C12 -1.1(16) . . . . ?
C15 C16 C17 Cs2 108.7(6) . . . . ?
C15 C16 C17 C18 175.3(7) . . . . ?
C15 C16 C17 C12 -1.1(9) . . . . ?
C22 C21 C26 Cs1 119.4(6) . . . . ?
C22 C21 C26 C27 179.6(6) . . . . ?
C22 C21 C26 C25 1.8(9) . . . . ?
C22 C21 C20 Cs1 -125.0(8) . . . . ?
C22 C21 C20 C19 -178.9(8) . . . . ?
C40 O7 C51 Cs2 150.0(9) . . . . ?
C40 O7 C51 C50 179.8(7) . . . . ?
C3 C8 C9 Cs1 -70.2(5) . . . . ?
C3 C8 C9 Cs2 91.3(5) . . . . ?
C3 C8 C9 C1 1.3(7) . . . . ?
C3 C8 C9 C10 179.9(6) . . . . ?
C3 C8 C7 C6 0.3(10) . . . . ?
C25 C24 C23 C22 5(3) . . . . ?
C6 C5 C4 C3 4.0(17) . . . . ?
C17 C12 C11 Cs2 -55.8(5) . . . . ?
C17 C12 C11 C10 -1.2(6) . . . . ?
C50 O12 C49 Cs2 -113.2(8) . . . . ?
C50 O12 C49 C48 178.5(8) . . . . ?
C20 C21 C26 Cs1 -60.6(5) . . . . ?
C20 C21 C26 C27 -0.3(6) . . . . ?
C20 C21 C26 C25 -178.1(5) . . . . ?
C20 C21 C22 C23 -179.7(12) . . . . ?
C20 C19 C27 Cs1 95.1(4) . . . . ?
C20 C19 C27 Cs2 -120.6(4) . . . . ?
C20 C19 C27 C1 174.8(5) . . . . ?
C20 C19 C27 C26 1.1(6) . . . . ?
C20 C19 C18 Cs1 -107.2(6) . . . . ?
C20 C19 C18 Cs2 116.5(6) . . . . ?
C20 C19 C18 C10 -174.4(6) . . . . ?
C20 C19 C18 C17 11.6(11) . . . . ?
C2 C1 C27 Cs1 -98.8(6) . . . . ?
C2 C1 C27 Cs2 117.9(6) . . . . ?
C2 C1 C27 C19 -177.6(5) . . . . ?
C2 C1 C27 C26 -5.7(10) . . . . ?
C2 C1 C9 Cs1 110.7(4) . . . . ?
C2 C1 C9 Cs2 -113.8(4) . . . . ?
C2 C1 C9 C10 -178.9(5) . . . . ?
C2 C1 C9 C8 -0.2(6) . . . . ?
C11 C10 C18 Cs1 129.1(4) . . . . ?
C11 C10 C18 Cs2 -100.7(4) . . . . ?
C11 C10 C18 C19 -174.9(5) . . . . ?
C11 C10 C18 C17 0.5(6) . . . . ?
C11 C10 C9 Cs1 -129.8(6) . . . . ?
C11 C10 C9 Cs2 100.8(6) . . . . ?
C11 C10 C9 C1 170.8(5) . . . . ?
C11 C10 C9 C8 -7.6(10) . . . . ?
C11 C12 C17 Cs2 53.9(4) . . . . ?
C11 C12 C17 C18 1.5(7) . . . . ?
C11 C12 C17 C16 178.7(5) . . . . ?
C7 C8 C9 Cs1 106.1(7) . . . . ?
C7 C8 C9 Cs2 -92.4(7) . . . . ?
C7 C8 C9 C1 177.6(7) . . . . ?
C7 C8 C9 C10 -3.8(11) . . . . ?
C7 C8 C3 C4 -1.0(11) . . . . ?
C7 C8 C3 C2 -178.8(6) . . . . ?
C51 O7 C40 Cs2 -149.3(9) . . . . ?
C51 O7 C40 C41 -174.4(7) . . . . ?
C24X C23X C22X C21X -1(2) . . . . ?
C23X C24X C25X C26X -2.0(19) . . . . ?
C5X C4X C3X C8X -2(2) . . . . ?
C5X C4X C3X C2X 178.5(13) . . . . ?
C5X C6X C7X C8X 1(2) . . . . ?
C1X C27X C26X Cs2 -88.4(10) . . . . ?
C1X C27X C26X C21X -177.3(9) . . . . ?
C1X C27X C26X C25X 0.4(17) . . . . ?
C21X C26X C25X C24X 0.6(15) . . . . ?
C14X C13X C12X Cs1 -80(3) . . . . ?
C14X C13X C12X C17X 5(3) . . . . ?
C14X C13X C12X C11X -174(2) . . . . ?
C14X C15X C16X C17X -3(2) . . . . ?
C19X C27X C26X Cs2 87.6(6) . . . . ?
C19X C27X C26X C21X -1.3(9) . . . . ?
C19X C27X C26X C25X 176.4(10) . . . . ?
C19X C18X C17X Cs1 97.3(9) . . . . ?
C19X C18X C17X C12X 175.9(8) . . . . ?
C19X C18X C17X C16X -1.8(16) . . . . ?
C13X C14X C15X C16X 6(4) . . . . ?
C13X C12X C17X Cs1 -121.2(11) . . . . ?
C13X C12X C17X C18X -179.1(11) . . . . ?
C13X C12X C17X C16X -1.1(15) . . . . ?
C13X C12X C11X Cs1 120.9(14) . . . . ?
C13X C12X C11X C10X 178.9(13) . . . . ?
C27X C1X C9X Cs1 64.7(7) . . . . ?
C27X C1X C9X Cs2 -69.3(7) . . . . ?
C27X C1X C9X C10X 2.5(12) . . . . ?
C27X C1X C9X C8X -179.2(7) . . . . ?
C27X C1X C2X C3X 179.6(8) . . . . ?
C27X C19X C18X Cs1 -73.3(7) . . . . ?
C27X C19X C18X Cs2 65.3(7) . . . . ?
C27X C19X C18X C10X 1.9(12) . . . . ?
C27X C19X C18X C17X -173.4(8) . . . . ?
C27X C19X C20X C21X -2.1(9) . . . . ?
C27X C26X C25X C24X -176.9(11) . . . . ?
C10X C18X C17X Cs1 -78.5(6) . . . . ?
C10X C18X C17X C12X 0.2(9) . . . . ?
C10X C18X C17X C16X -177.5(9) . . . . ?
C4X C5X C6X C7X -3(3) . . . . ?
C4X C3X C2X C1X 177.5(11) . . . . ?
C18X C19X C27X Cs1 60.5(6) . . . . ?
C18X C19X C27X Cs2 -71.9(7) . . . . ?
C18X C19X C27X C1X 0.2(12) . . . . ?
C18X C19X C27X C26X -176.3(7) . . . . ?
C18X C19X C20X C21X 176.1(8) . . . . ?
C18X C10X C9X Cs1 -74.3(6) . . . . ?
C18X C10X C9X Cs2 65.7(7) . . . . ?
C18X C10X C9X C1X -0.4(11) . . . . ?
C18X C10X C9X C8X -178.3(8) . . . . ?
C18X C10X C11X Cs1 78.7(6) . . . . ?
C18X C10X C11X C12X -0.1(9) . . . . ?
C8X C3X C2X C1X -1.8(9) . . . . ?
C26X C21X C22X C23X -0.8(18) . . . . ?
C26X C21X C20X C19X 1.2(9) . . . . ?
C9X C1X C27X Cs1 -58.4(7) . . . . ?
C9X C1X C27X Cs2 72.4(7) . . . . ?
C9X C1X C27X C19X -2.4(12) . . . . ?
C9X C1X C27X C26X 173.2(8) . . . . ?
C9X C1X C2X C3X 1.7(9) . . . . ?
C9X C10X C18X Cs1 81.1(7) . . . . ?
C9X C10X C18X Cs2 -62.3(7) . . . . ?
C9X C10X C18X C19X -1.8(11) . . . . ?
C9X C10X C18X C17X 174.6(7) . . . . ?
C9X C10X C11X Cs1 -94.9(9) . . . . ?
C9X C10X C11X C12X -173.7(8) . . . . ?
C9X C8X C3X C4X -178.1(10) . . . . ?
C9X C8X C3X C2X 1.2(10) . . . . ?
C9X C8X C7X C6X 178.3(11) . . . . ?
C15X C14X C13X C12X -7(4) . . . . ?
C15X C16X C17X Cs1 105.7(9) . . . . ?
C15X C16X C17X C18X 177.6(10) . . . . ?
C15X C16X C17X C12X 0.2(14) . . . . ?
C22X C21X C26X Cs2 124.8(9) . . . . ?
C22X C21X C26X C27X 178.9(10) . . . . ?
C22X C21X C26X C25X 0.8(14) . . . . ?
C22X C21X C20X C19X -177.5(11) . . . . ?
C3X C8X C9X Cs1 97.2(7) . . . . ?
C3X C8X C9X Cs2 -78.8(7) . . . . ?
C3X C8X C9X C1X -0.2(9) . . . . ?
C3X C8X C9X C10X 177.9(8) . . . . ?
C3X C8X C7X C6X 0.6(14) . . . . ?
C25X C24X C23X C22X 2(2) . . . . ?
C6X C5X C4X C3X 4(3) . . . . ?
C17X C12X C11X Cs1 -57.7(6) . . . . ?
C17X C12X C11X C10X 0.2(9) . . . . ?
C20X C21X C26X Cs2 -54.1(7) . . . . ?
C20X C21X C26X C27X 0.0(10) . . . . ?
C20X C21X C26X C25X -178.0(8) . . . . ?
C20X C21X C22X C23X 177.8(13) . . . . ?
C20X C19X C27X Cs1 -121.1(6) . . . . ?
C20X C19X C27X Cs2 106.5(6) . . . . ?
C20X C19X C27X C1X 178.6(7) . . . . ?
C20X C19X C27X C26X 2.1(9) . . . . ?
C20X C19X C18X Cs1 108.7(8) . . . . ?
C20X C19X C18X Cs2 -112.7(9) . . . . ?
C20X C19X C18X C10X -176.1(8) . . . . ?
C20X C19X C18X C17X 8.6(15) . . . . ?
C2X C1X C27X Cs1 123.8(9) . . . . ?
C2X C1X C27X Cs2 -105.4(8) . . . . ?
C2X C1X C27X C19X 179.8(8) . . . . ?
C2X C1X C27X C26X -4.6(15) . . . . ?
C2X C1X C9X Cs1 -117.1(5) . . . . ?
C2X C1X C9X Cs2 108.9(6) . . . . ?
C2X C1X C9X C10X -179.3(7) . . . . ?
C2X C1X C9X C8X -0.9(9) . . . . ?
C11X C10X C18X Cs1 -93.5(6) . . . . ?
C11X C10X C18X Cs2 123.1(6) . . . . ?
C11X C10X C18X C19X -176.4(7) . . . . ?
C11X C10X C18X C17X 0.0(9) . . . . ?
C11X C10X C9X Cs1 98.8(9) . . . . ?
C11X C10X C9X Cs2 -121.2(9) . . . . ?
C11X C10X C9X C1X 172.7(8) . . . . ?
C11X C10X C9X C8X -5.2(15) . . . . ?
C11X C12X C17X Cs1 57.6(6) . . . . ?
C11X C12X C17X C18X -0.2(9) . . . . ?
C11X C12X C17X C16X 177.8(8) . . . . ?
C7X C8X C9X Cs1 -80.8(10) . . . . ?
C7X C8X C9X Cs2 103.2(9) . . . . ?
C7X C8X C9X C1X -178.1(9) . . . . ?
C7X C8X C9X C10X 0.0(15) . . . . ?
C7X C8X C3X C4X 0.1(15) . . . . ?
C7X C8X C3X C2X 179.5(8) . . . . ?
O11X C47X C46X Cs2 -25.9(14) . . . . ?
O11X C47X C46X O10X -78(2) . . . . ?
O11X C48X C49X Cs2 23.5(11) . . . . ?
O11X C48X C49X O12X 72.5(16) . . . . ?
O8X C42X C43X Cs2 -51.7(10) . . . . ?
O8X C42X C43X O9X -68.2(17) . . . . ?
O8X C41X C40X Cs2 51.7(10) . . . . ?
O8X C41X C40X O7X 69.1(14) . . . . ?
O9X C44X C45X Cs2 19.0(12) . . . . ?
O9X C44X C45X O10X 71.2(18) . . . . ?
O12X C50X C51X O7X -69.5(13) . . . . ?
C47X O11X C48X C49X -172.4(15) . . . . ?
C46X O10X C45X Cs2 -108.6(17) . . . . ?
C46X O10X C45X C44X -179.3(16) . . . . ?
C44X O9X C43X Cs2 153(2) . . . . ?
C44X O9X C43X C42X 177.0(15) . . . . ?
C45X O10X C46X Cs2 107.8(16) . . . . ?
C45X O10X C46X C47X -178.0(16) . . . . ?
C42X O8X C41X Cs2 -108.4(15) . . . . ?
C42X O8X C41X C40X 179.3(13) . . . . ?
C48X O11X C47X Cs2 140.8(18) . . . . ?
C48X O11X C47X C46X 174.6(14) . . . . ?
C43X O9X C44X Cs2 -153(2) . . . . ?
C43X O9X C44X C45X 179.3(15) . . . . ?
C41X O8X C42X Cs2 108.4(14) . . . . ?
C41X O8X C42X C43X 179.7(13) . . . . ?
C49X O12X C50X Cs2 114.1(13) . . . . ?
C49X O12X C50X C51X -177.5(12) . . . . ?
C40X O7X C51X C50X -177.8(10) . . . . ?
C50X O12X C49X Cs2 -113.2(13) . . . . ?
C50X O12X C49X C48X 177.1(12) . . . . ?
C51X O7X C40X Cs2 -152.9(14) . . . . ?
C51X O7X C40X C41X -177.4(11) . . . . ?
O3X C31X C30X Cs1 -56.3(15) . . . . ?
O3X C31X C30X O2X -70(2) . . . . ?
O4X C33X C32X Cs1 19.2(14) . . . . ?
O4X C33X C32X O3X 70(2) . . . . ?
O1X C39X C38X Cs1 -45.3(11) . . . . ?
O1X C39X C38X O6X -72.3(16) . . . . ?
O1X C28X C29X Cs1 46.9(11) . . . . ?
O1X C28X C29X O2X 62.8(16) . . . . ?
O5X C35X C34X Cs1 -51.2(11) . . . . ?
O5X C35X C34X O4X -71.6(18) . . . . ?
O5X C36X C37X Cs1 56.0(12) . . . . ?
O5X C36X C37X O6X 65.3(18) . . . . ?
C33X O4X C34X Cs1 155(3) . . . . ?
C33X O4X C34X C35X -175.1(17) . . . . ?
C31X O3X C32X Cs1 -104(2) . . . . ?
C31X O3X C32X C33X -173.9(18) . . . . ?
C32X O3X C31X Cs1 107(2) . . . . ?
C32X O3X C31X C30X -178.1(18) . . . . ?
C39X O1X C28X Cs1 -116.2(17) . . . . ?
C39X O1X C28X C29X 179.2(14) . . . . ?
C35X O5X C36X Cs1 -107.1(16) . . . . ?
C35X O5X C36X C37X 176.8(15) . . . . ?
C38X O6X C37X Cs1 -151(2) . . . . ?
C38X O6X C37X C36X -163.9(14) . . . . ?
C34X O4X C33X Cs1 -154(3) . . . . ?
C34X O4X C33X C32X 176.9(17) . . . . ?
C30X O2X C29X Cs1 -154(2) . . . . ?
C30X O2X C29X C28X -179.2(14) . . . . ?
C36X O5X C35X Cs1 105.1(17) . . . . ?
C36X O5X C35X C34X 174.6(15) . . . . ?
C28X O1X C39X Cs1 115.5(17) . . . . ?
C28X O1X C39X C38X 178.2(14) . . . . ?
C37X O6X C38X Cs1 151.1(18) . . . . ?
C37X O6X C38X C39X -168.1(14) . . . . ?
C29X O2X C30X Cs1 155(2) . . . . ?
C29X O2X C30X C31X 175.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2289542'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_ABSMU01_3                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.41328 A). 
;

_vrf_PLAT092_3                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.41328 A). 
;


_vrf_FORMU01_3                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;
_vrf_PLAT041_3                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;
_vrf_PLAT068_3                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvent molecules while the calculated F000 does not,
which causes the discrepancy between these two.
;

_vrf_PLAT605_3                   
;
RESPONSE: 
Olex2's Solvent Mask subroutine was applied to remove 2 severely disordered 
THF molecules in the unit cell, thus leaving large voids.
;

_vrf_PLAT868_3                   
;
RESPONSE: 
In each unit cell, there are 2 severely disordered THF molecules
that can not be modeled by disorders. So Olex2's Solvent Mask 
subroutine was applied to remove them.
;

_vrf_CELLZ01_3                   
;
RESPONSE: 
In each unit cell, 2 severely disordered THF molecules
were removed by Olex2's Solvent Mask subroutine so they are not included in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;

# end Validation Reply Form 
#===================================================================


_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H63 K2 O12, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C75 H111 K3 O21'
_chemical_formula_weight         1465.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
K K 0.0812 0.0850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4467(7)
_cell_length_b                   15.8867(9)
_cell_length_c                   18.3239(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.3860(10)
_cell_angle_gamma                90
_cell_volume                     3823.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.675
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1487 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.7694.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            139675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         16.694
_diffrn_reflns_theta_min         0.902
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
;
Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab
;
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                17459
_reflns_number_total             21383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1673
_refine_ls_number_reflns         21383
_refine_ls_number_restraints     4175
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1693P)²+0.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(17)
 0.17(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C36-C37
 1.54 with sigma of 0.02
 C39-C38 = C28-C29 = C31-C30 = C33-C32 = C35-C34 = C36-C37
 1.54 with sigma of 0.02
 O6-C38 = O6-C37 = O5-C36 = O5-C35 = O4-C34 = O4-C33 = O3-C32 = O3-C31 = O2-
 C30 = O2-C29 = O1-C28 = O1-C39
 1.43 with sigma of 0.02
 O20-C71 = O20-C68
 1.43 with sigma of 0.02
 C70-C71 = C69-C68 = C69-C70
 1.54 with sigma of 0.02
 C71-C68
 2.4 with sigma of 0.02
 C46-C47 = C48-C49 = C51-C50 = C41-C40 = C43-C42 = C45-C44
 1.54 with sigma of 0.02
 O10-C45 = O10-C46 = O9-C44 = O9-C43 = O8-C42 = O8-C41 = O7-C40 = O7-C51 = O12-
 C50 = O12-C49 = O11-C48 = O11-C47
 1.43 with sigma of 0.02
 C46-C45
 2.4 with sigma of 0.02
 C47-O10
 2.4 with sigma of 0.02
 C50-C49
 2.4 with sigma of 0.02
 C61X-C62X
 2.4 with sigma of 0.02
 O13X-C63X = O13X-C52X
 1.43 with sigma of 0.02
 C63X-C52X
 2.4 with sigma of 0.02
 C70X-C69X = C70X-C71X = C69X-C68X
 1.54 with sigma of 0.02
 O20X-C71X = O20X-C68X
 1.43 with sigma of 0.02
 O6-O1 \\sim O1-O2 \\sim O2-O3 \\sim O3-O4 \\sim O4-O5 \\sim O5-O6
 with sigma of 0.02
 O12-O11 \\sim O11-O10 \\sim O10-O9 \\sim O9-O8 \\sim O8-O7 \\sim O7-O12
 with sigma of 0.02
 O4-C34 \\sim O4X-C34X
 with sigma of 0.02
 O4-C33 \\sim O4X-C33X
 with sigma of 0.02
 O1-C39 \\sim O1X-C39X
 with sigma of 0.02
 O1-C28 \\sim O1X-C28X
 with sigma of 0.02
 O6-C38 \\sim O6X-C38X
 with sigma of 0.02
 O6-C37 \\sim O6X-C37X
 with sigma of 0.02
 C34-C35 \\sim C34X-C35X
 with sigma of 0.02
 O3-C31 \\sim O3X-C31X
 with sigma of 0.02
 O3-C32 \\sim O3X-C32X
 with sigma of 0.02
 C30-C31 \\sim C30X-C31X
 with sigma of 0.02
 C30-O2 \\sim C30X-O2X
 with sigma of 0.02
 O5-C35 \\sim O5X-C35X
 with sigma of 0.02
 O5-C36 \\sim O5X-C36X
 with sigma of 0.02
 C29-C28 \\sim C29X-C28X
 with sigma of 0.02
 C29-O2 \\sim C29X-O2X
 with sigma of 0.02
 C39-C38 \\sim C39X-C38X
 with sigma of 0.02
 C37-C36 \\sim C37X-C36X
 with sigma of 0.02
 C33-C32 \\sim C33X-C32X
 with sigma of 0.02
 O4-C35 \\sim O4X-C35X
 with sigma of 0.04
 O4-C32 \\sim O4X-C32X
 with sigma of 0.04
 O1-C29 \\sim O1X-C29X
 with sigma of 0.04
 O1-C38 \\sim O1X-C38X
 with sigma of 0.04
 O6-C39 \\sim O6X-C39X
 with sigma of 0.04
 O6-C36 \\sim O6X-C36X
 with sigma of 0.04
 C34-O5 \\sim C34X-O5X
 with sigma of 0.04
 C34-C33 \\sim C34X-C33X
 with sigma of 0.04
 O3-C30 \\sim O3X-C30X
 with sigma of 0.04
 O3-C33 \\sim O3X-C33X
 with sigma of 0.04
 C30-C29 \\sim C30X-C29X
 with sigma of 0.04
 O5-C37 \\sim O5X-C37X
 with sigma of 0.04
 C31-C32 \\sim C31X-C32X
 with sigma of 0.04
 C31-O2 \\sim C31X-O2X
 with sigma of 0.04
 C39-C28 \\sim C39X-C28X
 with sigma of 0.04
 C38-C37 \\sim C38X-C37X
 with sigma of 0.04
 C28-O2 \\sim C28X-O2X
 with sigma of 0.04
 C35-C36 \\sim C35X-C36X
 with sigma of 0.04
 O7-C51 \\sim O12X-C49X
 with sigma of 0.02
 O7-C40 \\sim O12X-C50X
 with sigma of 0.02
 C41-O8 \\sim C51X-O7X
 with sigma of 0.02
 C41-C40 \\sim C51X-C50X
 with sigma of 0.02
 O8-C42 \\sim O7X-C40X
 with sigma of 0.02
 C51-C50 \\sim C49X-C48X
 with sigma of 0.02
 C45-C44 \\sim C43X-C42X
 with sigma of 0.02
 C45-O10 \\sim C43X-O9X
 with sigma of 0.02
 C44-O9 \\sim C42X-O8X
 with sigma of 0.02
 O9-C43 \\sim O8X-C41X
 with sigma of 0.02
 C42-C43 \\sim C40X-C41X
 with sigma of 0.02
 O10-C46 \\sim O9X-C44X
 with sigma of 0.02
 C50-O12 \\sim C48X-O11X
 with sigma of 0.02
 O12-C49 \\sim O11X-C47X
 with sigma of 0.02
 O11-C48 \\sim O10X-C46X
 with sigma of 0.02
 O11-C47 \\sim O10X-C45X
 with sigma of 0.02
 C48-C49 \\sim C46X-C47X
 with sigma of 0.02
 C47-C46 \\sim C45X-C44X
 with sigma of 0.02
 O7-C41 \\sim O12X-C51X
 with sigma of 0.04
 O7-C50 \\sim O12X-C48X
 with sigma of 0.04
 C41-C42 \\sim C51X-C40X
 with sigma of 0.04
 O8-C43 \\sim O7X-C41X
 with sigma of 0.04
 O8-C40 \\sim O7X-C50X
 with sigma of 0.04
 C51-O12 \\sim C49X-O11X
 with sigma of 0.04
 C51-C40 \\sim C49X-C50X
 with sigma of 0.04
 C45-O9 \\sim C43X-O8X
 with sigma of 0.04
 C45-C46 \\sim C43X-C44X
 with sigma of 0.04
 C44-O10 \\sim C42X-O9X
 with sigma of 0.04
 C44-C43 \\sim C42X-C41X
 with sigma of 0.04
 O9-C42 \\sim O8X-C40X
 with sigma of 0.04
 O10-C47 \\sim O9X-C45X
 with sigma of 0.04
 C50-C49 \\sim C48X-C47X
 with sigma of 0.04
 O12-C48 \\sim O11X-C46X
 with sigma of 0.04
 O11-C49 \\sim O10X-C47X
 with sigma of 0.04
 O11-C46 \\sim O10X-C44X
 with sigma of 0.04
 C48-C47 \\sim C46X-C45X
 with sigma of 0.04
 O20-C71 \\sim O20X-C68X
 with sigma of 0.02
 O20-C68 \\sim O20X-C71X
 with sigma of 0.02
 C71-C70 \\sim C68X-C69X
 with sigma of 0.02
 C70-C69 \\sim C69X-C70X
 with sigma of 0.02
 C69-C68 \\sim C70X-C71X
 with sigma of 0.02
 O20-C70 \\sim O20X-C69X
 with sigma of 0.04
 O20-C69 \\sim O20X-C70X
 with sigma of 0.04
 C71-C69 \\sim C68X-C70X
 with sigma of 0.04
 C71-C68 \\sim C68X-C71X
 with sigma of 0.04
 C70-C68 \\sim C69X-C71X
 with sigma of 0.04
 O16-C57 \\sim O16X-C57X
 with sigma of 0.02
 O16-C58 \\sim O16X-C58X
 with sigma of 0.02
 O18-C61 \\sim O18X-C61X
 with sigma of 0.02
 O18-C62 \\sim O18X-C62X
 with sigma of 0.02
 O14-C54 \\sim O14X-C54X
 with sigma of 0.02
 O14-C53 \\sim O14X-C53X
 with sigma of 0.02
 C57-C56 \\sim C57X-C56X
 with sigma of 0.02
 C58-C59 \\sim C58X-C59X
 with sigma of 0.02
 C61-C60 \\sim C61X-C60X
 with sigma of 0.02
 C62-C63 \\sim C62X-C63X
 with sigma of 0.02
 O17-C59 \\sim O17X-C59X
 with sigma of 0.02
 O17-C60 \\sim O17X-C60X
 with sigma of 0.02
 C54-C55 \\sim C54X-C55X
 with sigma of 0.02
 O15-C56 \\sim O15X-C56X
 with sigma of 0.02
 O15-C55 \\sim O15X-C55X
 with sigma of 0.02
 C53-C52 \\sim C53X-C52X
 with sigma of 0.02
 C63-O13 \\sim C63X-O13X
 with sigma of 0.02
 O13-C52 \\sim O13X-C52X
 with sigma of 0.02
 O16-C56 \\sim O16X-C56X
 with sigma of 0.04
 O16-C59 \\sim O16X-C59X
 with sigma of 0.04
 O18-C63 \\sim O18X-C63X
 with sigma of 0.04
 O18-C60 \\sim O18X-C60X
 with sigma of 0.04
 O14-C55 \\sim O14X-C55X
 with sigma of 0.04
 O14-C52 \\sim O14X-C52X
 with sigma of 0.04
 C57-C58 \\sim C57X-C58X
 with sigma of 0.04
 C57-O15 \\sim C57X-O15X
 with sigma of 0.04
 C58-O17 \\sim C58X-O17X
 with sigma of 0.04
 C61-C62 \\sim C61X-C62X
 with sigma of 0.04
 C61-O17 \\sim C61X-O17X
 with sigma of 0.04
 C62-O13 \\sim C62X-O13X
 with sigma of 0.04
 C54-O15 \\sim C54X-O15X
 with sigma of 0.04
 C54-C53 \\sim C54X-C53X
 with sigma of 0.04
 C53-O13 \\sim C53X-O13X
 with sigma of 0.04
 C56-C55 \\sim C56X-C55X
 with sigma of 0.04
 C63-C52 \\sim C63X-C52X
 with sigma of 0.04
 C59-C60 \\sim C59X-C60X
 with sigma of 0.04
 O19-C64 \\sim O19X-C67X
 with sigma of 0.02
 O19-C67 \\sim O19X-C64X
 with sigma of 0.02
 C64-C65 \\sim C67X-C66X
 with sigma of 0.02
 C67-C66 \\sim C64X-C65X
 with sigma of 0.02
 C65-C66 \\sim C66X-C65X
 with sigma of 0.02
 O19-C65 \\sim O19X-C66X
 with sigma of 0.04
 O19-C66 \\sim O19X-C65X
 with sigma of 0.04
 C64-C67 \\sim C67X-C64X
 with sigma of 0.04
 C64-C66 \\sim C67X-C65X
 with sigma of 0.04
 C67-C65 \\sim C64X-C66X
 with sigma of 0.04
 C10-C11 \\sim C19X-C20X
 with sigma of 0.02
 C10-C18 \\sim C19X-C27X
 with sigma of 0.02
 C10-C9 \\sim C19X-C18X
 with sigma of 0.02
 C11-C12 \\sim C20X-C21X
 with sigma of 0.02
 C5-C4 \\sim C14X-C13X
 with sigma of 0.02
 C5-C6 \\sim C14X-C15X
 with sigma of 0.02
 C27-C26 \\sim C9X-C8X
 with sigma of 0.02
 C27-C1 \\sim C9X-C10X
 with sigma of 0.02
 C27-C19 \\sim C9X-C1X
 with sigma of 0.02
 C18-C19 \\sim C27X-C1X
 with sigma of 0.02
 C18-C17 \\sim C27X-C26X
 with sigma of 0.02
 C26-C21 \\sim C8X-C3X
 with sigma of 0.02
 C26-C25 \\sim C8X-C7X
 with sigma of 0.02
 C3-C4 \\sim C12X-C13X
 with sigma of 0.02
 C24-C23 \\sim C6X-C5X
 with sigma of 0.02
 C24-C25 \\sim C6X-C7X
 with sigma of 0.02
 C21-C22 \\sim C3X-C4X
 with sigma of 0.02
 C21-C20 \\sim C3X-C2X
 with sigma of 0.02
 C14-C15 \\sim C23X-C24X
 with sigma of 0.02
 C14-C13 \\sim C23X-C22X
 with sigma of 0.02
 C12-C17 \\sim C21X-C26X
 with sigma of 0.02
 C12-C13 \\sim C21X-C22X
 with sigma of 0.02
 C22-C23 \\sim C4X-C5X
 with sigma of 0.02
 C7-C8 \\sim C16X-C17X
 with sigma of 0.02
 C7-C6 \\sim C16X-C15X
 with sigma of 0.02
 C1-C2 \\sim C10X-C11X
 with sigma of 0.02
 C1-C9 \\sim C10X-C18X
 with sigma of 0.02
 C8-C9 \\sim C17X-C18X
 with sigma of 0.02
 C15-C16 \\sim C24X-C25X
 with sigma of 0.02
 C19-C20 \\sim C1X-C2X
 with sigma of 0.02
 C17-C16 \\sim C26X-C25X
 with sigma of 0.02
 C10-C12 \\sim C19X-C21X
 with sigma of 0.04
 C10-C1 \\sim C19X-C10X
 with sigma of 0.04
 C10-C8 \\sim C19X-C17X
 with sigma of 0.04
 C10-C19 \\sim C19X-C1X
 with sigma of 0.04
 C10-C17 \\sim C19X-C26X
 with sigma of 0.04
 C11-C18 \\sim C20X-C27X
 with sigma of 0.04
 C11-C17 \\sim C20X-C26X
 with sigma of 0.04
 C11-C13 \\sim C20X-C22X
 with sigma of 0.04
 C11-C9 \\sim C20X-C18X
 with sigma of 0.04
 C5-C3 \\sim C14X-C12X
 with sigma of 0.04
 C5-C7 \\sim C14X-C16X
 with sigma of 0.04
 C27-C18 \\sim C9X-C27X
 with sigma of 0.04
 C27-C21 \\sim C9X-C3X
 with sigma of 0.04
 C27-C25 \\sim C9X-C7X
 with sigma of 0.04
 C27-C20 \\sim C9X-C2X
 with sigma of 0.04
 C27-C2 \\sim C9X-C11X
 with sigma of 0.04
 C27-C9 \\sim C9X-C18X
 with sigma of 0.04
 C18-C12 \\sim C27X-C21X
 with sigma of 0.04
 C18-C20 \\sim C27X-C2X
 with sigma of 0.04
 C18-C16 \\sim C27X-C25X
 with sigma of 0.04
 C18-C9 \\sim C27X-C18X
 with sigma of 0.04
 C26-C24 \\sim C8X-C6X
 with sigma of 0.04
 C26-C22 \\sim C8X-C4X
 with sigma of 0.04
 C26-C1 \\sim C8X-C10X
 with sigma of 0.04
 C26-C19 \\sim C8X-C1X
 with sigma of 0.04
 C26-C20 \\sim C8X-C2X
 with sigma of 0.04
 C3-C7 \\sim C12X-C16X
 with sigma of 0.04
 C3-C1 \\sim C12X-C10X
 with sigma of 0.04
 C3-C8 \\sim C12X-C17X
 with sigma of 0.04
 C3-C2 \\sim C12X-C11X
 with sigma of 0.04
 C3-C9 \\sim C12X-C18X
 with sigma of 0.04
 C24-C22 \\sim C6X-C4X
 with sigma of 0.04
 C21-C23 \\sim C3X-C5X
 with sigma of 0.04
 C21-C19 \\sim C3X-C1X
 with sigma of 0.04
 C21-C25 \\sim C3X-C7X
 with sigma of 0.04
 C14-C12 \\sim C23X-C21X
 with sigma of 0.04
 C14-C16 \\sim C23X-C25X
 with sigma of 0.04
 C12-C16 \\sim C21X-C25X
 with sigma of 0.04
 C22-C20 \\sim C4X-C2X
 with sigma of 0.04
 C7-C2 \\sim C16X-C11X
 with sigma of 0.04
 C7-C9 \\sim C16X-C18X
 with sigma of 0.04
 C1-C8 \\sim C10X-C17X
 with sigma of 0.04
 C1-C19 \\sim C10X-C1X
 with sigma of 0.04
 C8-C4 \\sim C17X-C13X
 with sigma of 0.04
 C8-C2 \\sim C17X-C11X
 with sigma of 0.04
 C8-C6 \\sim C17X-C15X
 with sigma of 0.04
 C15-C17 \\sim C24X-C26X
 with sigma of 0.04
 C15-C13 \\sim C24X-C22X
 with sigma of 0.04
 C23-C25 \\sim C5X-C7X
 with sigma of 0.04
 C19-C17 \\sim C1X-C26X
 with sigma of 0.04
 C17-C13 \\sim C26X-C22X
 with sigma of 0.04
 C4-C2 \\sim C13X-C11X
 with sigma of 0.04
 C4-C6 \\sim C13X-C15X
 with sigma of 0.04
 C2-C9 \\sim C11X-C18X
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O4 \\sim O1 \\sim O6 \\sim C34 \\sim O3 \\sim C30 \\sim O5 \\sim C31 \\sim C29
\\sim C39 \\sim C38 \\sim C28 \\sim C37 \\sim C35 \\sim C36 \\sim C33 \\sim C32
\\sim O2 \\sim O4X \\sim O1X \\sim O6X \\sim C34X \\sim O3X \\sim C30X \\sim
O5X \\sim C31X \\sim C29X \\sim C39X \\sim C38X \\sim C28X \\sim C37X \\sim
C35X \\sim C36X \\sim C33X \\sim C32X \\sim O2X: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O7 \\sim C41 \\sim O8 \\sim C51 \\sim C45 \\sim C44 \\sim O9 \\sim C42 \\sim
O10 \\sim C43 \\sim C50 \\sim O12 \\sim O11 \\sim C48 \\sim C40 \\sim C47 \\sim
C49 \\sim C46 \\sim O12X \\sim C51X \\sim O7X \\sim C49X \\sim C43X \\sim C42X
\\sim O8X \\sim C40X \\sim O9X \\sim C41X \\sim C48X \\sim O11X \\sim O10X
\\sim C46X \\sim C50X \\sim C45X \\sim C47X \\sim C44X: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O20 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim O20X \\sim C68X \\sim C69X
\\sim C70X \\sim C71X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O16 \\sim O18 \\sim O14 \\sim C57 \\sim C58 \\sim C61 \\sim C62 \\sim O17 \\sim
C54 \\sim O15 \\sim C53 \\sim C56 \\sim C63 \\sim O13 \\sim C59 \\sim C55 \\sim
C60 \\sim C52 \\sim O16X \\sim O18X \\sim O14X \\sim C57X \\sim C58X \\sim C61X
\\sim C62X \\sim O17X \\sim C54X \\sim O15X \\sim C53X \\sim C56X \\sim C63X
\\sim O13X \\sim C59X \\sim C55X \\sim C60X \\sim C52X: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O19 \\sim C64 \\sim C67 \\sim C65 \\sim C66 \\sim C64X \\sim O19X \\sim C67X
\\sim C65X \\sim C66X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C10 \\sim C11 \\sim C5 \\sim C27 \\sim C18 \\sim C26 \\sim C3 \\sim C24 \\sim
C21 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C12 \\sim C13 \\sim C22 \\sim
C7 \\sim C1 \\sim C8 \\sim C23 \\sim C19 \\sim C4 \\sim C25 \\sim C20 \\sim C2
\\sim C9 \\sim C6 \\sim C19X \\sim C20X \\sim C14X \\sim C9X \\sim C27X \\sim
C8X \\sim C12X \\sim C6X \\sim C3X \\sim C23X \\sim C22X \\sim C21X \\sim C26X
\\sim C25X \\sim C24X \\sim C4X \\sim C16X \\sim C10X \\sim C17X \\sim C5X
\\sim C1X \\sim C13X \\sim C7X \\sim C2X \\sim C11X \\sim C18X \\sim C15X:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 O7, C41, O8, C51, C45, C44, O9, C42, O10, C43, C50, O12, O11, C48, C40, C47,
 C49, C46, O12X, C51X, O7X, C49X, C43X, C42X, O8X, C40X, O9X, C41X, C48X, O11X,
 O10X, C46X, C50X, C45X, C47X, C44X, O4, O1, O6, C34, O3, C30, O5, C31, C29,
 C39, C38, C28, C37, C35, C36, C33, C32, O2, O4X, O1X, O6X, C34X, O3X, C30X,
 O5X, C31X, C29X, C39X, C38X, C28X, C37X, C35X, C36X, C33X, C32X, O2X, C70X,
 O17X, O16X, O20, O19X, O19, O13, O15X, O15, O20X, O14, O18, O18X, C59X, C60X,
 C57X, C58X, C71, C68, C64X, C67X, C64, C67, C63, C52, C56X, C55X, C56, C55,
 C68X, C71X, C54, C53, C61, C62, C61X, C62X, C70, C69, C65X, C66X, C65, C66,
 C54X, C57, C69X, C60, C63X, O14X, O16, O17, O13X, C53X, C58, C59, C52X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4X)=Sof(O1X)=Sof(O6X)=Sof(C34X)=Sof(H34C)=Sof(H34D)=Sof(O3X)=Sof(C30X)=
 Sof(H30C)=Sof(H30D)=Sof(O5X)=Sof(C31X)=Sof(H31C)=Sof(H31D)=Sof(C29X)=Sof(H29C)=
 Sof(H29D)=Sof(C39X)=Sof(H39C)=Sof(H39D)=Sof(C38X)=Sof(H38C)=Sof(H38D)=
 Sof(C28X)=Sof(H28C)=Sof(H28D)=Sof(C37X)=Sof(H37C)=Sof(H37D)=Sof(C35X)=
 Sof(H35C)=Sof(H35D)=Sof(C36X)=Sof(H36C)=Sof(H36D)=Sof(C33X)=Sof(H33C)=
 Sof(H33D)=Sof(C32X)=Sof(H32C)=Sof(H32D)=Sof(O2X)=1-FVAR(1)
 Sof(O4)=Sof(O1)=Sof(O6)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(O3)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(O5)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(O2)=FVAR(1)
 Sof(O12X)=Sof(C51X)=Sof(H51C)=Sof(H51D)=Sof(O7X)=Sof(C49X)=Sof(H49C)=
 Sof(H49D)=Sof(C43X)=Sof(H43C)=Sof(H43D)=Sof(C42X)=Sof(H42C)=Sof(H42D)=Sof(O8X)=
 Sof(C40X)=Sof(H40C)=Sof(H40D)=Sof(O9X)=Sof(C41X)=Sof(H41C)=Sof(H41D)=Sof(C48X)=
 Sof(H48C)=Sof(H48D)=Sof(O11X)=Sof(O10X)=Sof(C46X)=Sof(H46C)=Sof(H46D)=
 Sof(C50X)=Sof(H50C)=Sof(H50D)=Sof(C45X)=Sof(H45C)=Sof(H45D)=Sof(C47X)=
 Sof(H47C)=Sof(H47D)=Sof(C44X)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(O7)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(O8)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(O9)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(O10)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(O12)=Sof(O11)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=FVAR(2)
 Sof(O20X)=Sof(C68X)=Sof(H68C)=Sof(H68D)=Sof(C69X)=Sof(H69C)=Sof(H69D)=
 Sof(C70X)=Sof(H70C)=Sof(H70D)=Sof(C71X)=Sof(H71C)=Sof(H71D)=1-FVAR(3)
 Sof(O20)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(3)
 Sof(O16X)=Sof(O18X)=Sof(O14X)=Sof(C57X)=Sof(H57C)=Sof(H57D)=Sof(C58X)=
 Sof(H58C)=Sof(H58D)=Sof(C61X)=Sof(H61C)=Sof(H61D)=Sof(C62X)=Sof(H62C)=
 Sof(H62D)=Sof(O17X)=Sof(C54X)=Sof(H54C)=Sof(H54D)=Sof(O15X)=Sof(C53X)=
 Sof(H53C)=Sof(H53D)=Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C63X)=Sof(H63C)=
 Sof(H63D)=Sof(O13X)=Sof(C59X)=Sof(H59C)=Sof(H59D)=Sof(C55X)=Sof(H55C)=
 Sof(H55D)=Sof(C60X)=Sof(H60C)=Sof(H60D)=Sof(C52X)=Sof(H52C)=Sof(H52D)=1-FVAR(4)
 Sof(O16)=Sof(O18)=Sof(O14)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(O17)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(O15)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(O13)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=FVAR(4)
 Sof(C64X)=Sof(H64C)=Sof(H64D)=Sof(O19X)=Sof(C67X)=Sof(H67C)=Sof(H67D)=
 Sof(C65X)=Sof(H65C)=Sof(H65D)=Sof(C66X)=Sof(H66C)=Sof(H66D)=1-FVAR(5)
 Sof(O19)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(5)
 Sof(C19X)=Sof(C20X)=Sof(H20X)=Sof(C14X)=Sof(H14X)=Sof(C9X)=Sof(C27X)=Sof(C8X)=
 Sof(C12X)=Sof(C6X)=Sof(H6X)=Sof(C3X)=Sof(C23X)=Sof(H23X)=Sof(C22X)=Sof(H22X)=
 Sof(C21X)=Sof(C26X)=Sof(C25X)=Sof(H25X)=Sof(C24X)=Sof(H24X)=Sof(C4X)=Sof(H4X)=
 Sof(C16X)=Sof(H16X)=Sof(C10X)=Sof(C17X)=Sof(C5X)=Sof(H5X)=Sof(C1X)=Sof(C13X)=
 Sof(H13X)=Sof(C7X)=Sof(H7X)=Sof(C2X)=Sof(H2X)=Sof(C11X)=Sof(H11X)=Sof(C18X)=
 Sof(C15X)=Sof(H15X)=1-FVAR(6)
 Sof(C10)=Sof(C11)=Sof(H11)=Sof(C5)=Sof(H5)=Sof(C27)=Sof(C18)=Sof(C26)=Sof(C3)=
 Sof(C24)=Sof(H24)=Sof(C21)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C22)=Sof(H22)=Sof(C7)=Sof(H7)=
 Sof(C1)=Sof(C8)=Sof(C23)=Sof(H23)=Sof(C19)=Sof(C4)=Sof(H4)=Sof(C25)=Sof(H25)=
 Sof(C20)=Sof(H20)=Sof(C2)=Sof(H2)=Sof(C9)=Sof(C6)=Sof(H6)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C61(H61A,H61B), C62(H62A,H62B), C54(H54A,
 H54B), C34(H34A,H34B), C64(H64A,H64B), C53(H53A,H53B), C56(H56A,H56B),
 C63(H63A,H63B), C71(H71A,H71B), C59(H59A,H59B), C30(H30A,H30B), C67(H67A,H67B),
  C55(H55A,H55B), C60(H60A,H60B), C31(H31A,H31B), C29(H29A,H29B), C52(H52A,
 H52B), C65(H65A,H65B), C39(H39A,H39B), C66(H66A,H66B), C70(H70A,H70B),
 C38(H38A,H38B), C69(H69A,H69B), C28(H28A,H28B), C37(H37A,H37B), C35(H35A,H35B),
  C36(H36A,H36B), C33(H33A,H33B), C32(H32A,H32B), C41(H41A,H41B), C51(H51A,
 H51B), C45(H45A,H45B), C44(H44A,H44B), C42(H42A,H42B), C43(H43A,H43B),
 C50(H50A,H50B), C68(H68A,H68B), C48(H48A,H48B), C40(H40A,H40B), C47(H47A,H47B),
  C49(H49A,H49B), C46(H46A,H46B), C34X(H34C,H34D), C30X(H30C,H30D), C31X(H31C,
 H31D), C29X(H29C,H29D), C39X(H39C,H39D), C38X(H38C,H38D), C28X(H28C,H28D),
 C37X(H37C,H37D), C35X(H35C,H35D), C36X(H36C,H36D), C33X(H33C,H33D), C32X(H32C,
 H32D), C51X(H51C,H51D), C49X(H49C,H49D), C43X(H43C,H43D), C42X(H42C,H42D),
 C40X(H40C,H40D), C41X(H41C,H41D), C48X(H48C,H48D), C46X(H46C,H46D), C50X(H50C,
 H50D), C45X(H45C,H45D), C47X(H47C,H47D), C44X(H44C,H44D), C68X(H68C,H68D),
 C69X(H69C,H69D), C70X(H70C,H70D), C71X(H71C,H71D), C57X(H57C,H57D), C58X(H58C,
 H58D), C61X(H61C,H61D), C62X(H62C,H62D), C54X(H54C,H54D), C53X(H53C,H53D),
 C56X(H56C,H56D), C63X(H63C,H63D), C59X(H59C,H59D), C55X(H55C,H55D), C60X(H60C,
 H60D), C52X(H52C,H52D), C64X(H64C,H64D), C67X(H67C,H67D), C65X(H65C,H65D),
 C66X(H66C,H66D)
7.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C24(H24), C14(H14), C15(H15), C16(H16), C13(H13), C22(H22),
 C7(H7), C23(H23), C4(H4), C25(H25), C20(H20), C2(H2), C6(H6), C20X(H20X),
 C14X(H14X), C6X(H6X), C23X(H23X), C22X(H22X), C25X(H25X), C24X(H24X), C4X(H4X),
  C16X(H16X), C5X(H5X), C13X(H13X), C7X(H7X), C2X(H2X), C11X(H11X), C15X(H15X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K3 K 0.00030(6) 0.57154(9) 0.75590(5) 0.0701(3) Uani 1 1 d . . . . .
K1 K 0.63712(7) 0.57825(8) 0.40251(4) 0.0681(3) Uani 1 1 d . . . . .
K2 K 0.34315(7) 0.55245(9) 0.12318(6) 0.0770(3) Uani 1 1 d . . . . .
O16 O -0.0973(6) 0.4878(5) 0.6236(3) 0.0716(14) Uani 0.835(6) 1 d D U P A 1
O18 O 0.0737(3) 0.4728(4) 0.8836(3) 0.0768(11) Uani 0.835(6) 1 d D U P A 1
O14 O -0.0074(5) 0.7475(4) 0.7641(4) 0.0978(17) Uani 0.835(6) 1 d D U P A 1
C57 C -0.1033(7) 0.5397(5) 0.5600(4) 0.0752(16) Uani 0.835(6) 1 d D U P A 1
H57A H -0.147697 0.512732 0.516166 0.090 Uiso 0.835(6) 1 calc R U P A 1
H57B H -0.034628 0.546343 0.549314 0.090 Uiso 0.835(6) 1 calc R U P A 1
C58 C -0.0562(6) 0.4080(5) 0.6146(4) 0.0836(16) Uani 0.835(6) 1 d D U P A 1
H58A H 0.012796 0.414117 0.604413 0.100 Uiso 0.835(6) 1 calc R U P A 1
H58B H -0.099618 0.378464 0.571755 0.100 Uiso 0.835(6) 1 calc R U P A 1
O19 O 0.1793(8) 0.5943(8) 0.7140(8) 0.083(2) Uani 0.470(14) 1 d D U P A 1
C10 C 0.3963(7) 0.6360(6) 0.3211(5) 0.0638(17) Uani 0.601(5) 1 d D U P B 1
C61 C 0.1102(5) 0.3921(6) 0.8699(4) 0.0843(16) Uani 0.835(6) 1 d D U P A 1
H61A H 0.122379 0.358458 0.916434 0.101 Uiso 0.835(6) 1 calc R U P A 1
H61B H 0.175490 0.397628 0.853670 0.101 Uiso 0.835(6) 1 calc R U P A 1
C62 C 0.1396(6) 0.5164(7) 0.9438(4) 0.0956(19) Uani 0.835(6) 1 d D U P A 1
H62A H 0.209526 0.518621 0.934714 0.115 Uiso 0.835(6) 1 calc R U P A 1
H62B H 0.141969 0.486046 0.991353 0.115 Uiso 0.835(6) 1 calc R U P A 1
O17 O 0.0234(4) 0.3929(4) 0.7437(3) 0.0784(12) Uani 0.835(6) 1 d D U P A 1
O4 O 0.6015(6) 0.4442(5) 0.5087(4) 0.0912(18) Uani 0.565(4) 1 d D U P B 1
C54 C -0.0194(7) 0.7905(6) 0.6931(6) 0.093(2) Uani 0.835(6) 1 d D U P A 1
H54A H 0.044313 0.786722 0.674470 0.111 Uiso 0.835(6) 1 calc R U P A 1
H54B H -0.035018 0.850691 0.699018 0.111 Uiso 0.835(6) 1 calc R U P A 1
O15 O -0.0757(5) 0.6670(4) 0.6290(4) 0.0687(12) Uani 0.835(6) 1 d D U P A 1
O1 O 0.7890(7) 0.7025(6) 0.3834(5) 0.109(2) Uani 0.565(4) 1 d D U P B 1
O6 O 0.6368(7) 0.7408(5) 0.4581(5) 0.103(2) Uani 0.565(4) 1 d D U P B 1
C11 C 0.3301(6) 0.6891(5) 0.3513(5) 0.0734(18) Uani 0.601(5) 1 d D U P B 1
H11 H 0.327896 0.748730 0.348028 0.088 Uiso 0.601(5) 1 calc R U P B 1
C5 C 0.6026(15) 0.8535(10) 0.1891(10) 0.107(3) Uani 0.601(5) 1 d D U P B 1
H5 H 0.641551 0.897598 0.174041 0.128 Uiso 0.601(5) 1 calc R U P B 1
C27 C 0.4968(6) 0.4992(5) 0.2638(5) 0.0557(16) Uani 0.601(5) 1 d D U P B 1
C18 C 0.3744(5) 0.5505(6) 0.3379(4) 0.0603(14) Uani 0.601(5) 1 d D U P B 1
C34 C 0.5704(9) 0.4688(8) 0.5743(7) 0.096(2) Uani 0.565(4) 1 d D U P B 1
H34A H 0.630532 0.479412 0.615101 0.115 Uiso 0.565(4) 1 calc R U P B 1
H34B H 0.528701 0.424113 0.590586 0.115 Uiso 0.565(4) 1 calc R U P B 1
C26 C 0.5324(7) 0.4202(6) 0.2414(5) 0.0626(16) Uani 0.601(5) 1 d D U P B 1
C3 C 0.5720(11) 0.7050(8) 0.1996(8) 0.096(3) Uani 0.601(5) 1 d D U P B 1
C24 C 0.6185(11) 0.3093(9) 0.1853(8) 0.091(3) Uani 0.601(5) 1 d D U P B 1
H24 H 0.665524 0.293752 0.155689 0.109 Uiso 0.601(5) 1 calc R U P B 1
C64 C 0.2073(15) 0.6489(12) 0.6587(14) 0.076(3) Uani 0.470(14) 1 d D U P A 1
H64A H 0.229944 0.703958 0.681666 0.091 Uiso 0.470(14) 1 calc R U P A 1
H64B H 0.147409 0.658581 0.617592 0.091 Uiso 0.470(14) 1 calc R U P A 1
C21 C 0.4789(8) 0.3573(7) 0.2750(6) 0.0694(19) Uani 0.601(5) 1 d D U P B 1
C14 C 0.1402(12) 0.5976(10) 0.4514(10) 0.101(3) Uani 0.601(5) 1 d D U P B 1
H14 H 0.086081 0.609401 0.475740 0.121 Uiso 0.601(5) 1 calc R U P B 1
C15 C 0.1633(10) 0.5186(10) 0.4415(8) 0.090(3) Uani 0.601(5) 1 d D U P B 1
H15 H 0.122598 0.476880 0.458078 0.108 Uiso 0.601(5) 1 calc R U P B 1
C16 C 0.2404(9) 0.4906(8) 0.4095(6) 0.085(2) Uani 0.601(5) 1 d D U P B 1
H16 H 0.256233 0.432491 0.407165 0.102 Uiso 0.601(5) 1 calc R U P B 1
C17 C 0.2962(6) 0.5551(7) 0.3796(4) 0.0673(16) Uani 0.601(5) 1 d D U P B 1
C12 C 0.2693(7) 0.6395(8) 0.3865(5) 0.075(2) Uani 0.601(5) 1 d D U P B 1
C13 C 0.1911(10) 0.6633(9) 0.4282(8) 0.091(3) Uani 0.601(5) 1 d D U P B 1
H13 H 0.177170 0.720326 0.438108 0.109 Uiso 0.601(5) 1 calc R U P B 1
C22 C 0.4985(11) 0.2707(9) 0.2632(9) 0.086(3) Uani 0.601(5) 1 d D U P B 1
H22 H 0.465999 0.228358 0.286401 0.103 Uiso 0.601(5) 1 calc R U P B 1
O20 O -0.1873(14) 0.5548(15) 0.7791(13) 0.126(4) Uani 0.374(10) 1 d D U P A 1
C53 C 0.0791(9) 0.7782(8) 0.8173(6) 0.119(3) Uani 0.835(6) 1 d D U P A 1
H53A H 0.071978 0.839424 0.824858 0.143 Uiso 0.835(6) 1 calc R U P A 1
H53B H 0.141995 0.768605 0.798658 0.143 Uiso 0.835(6) 1 calc R U P A 1
O3 O 0.7545(6) 0.4076(5) 0.4366(4) 0.0909(18) Uani 0.565(4) 1 d D U P B 1
C7 C 0.4816(10) 0.8120(8) 0.2603(7) 0.092(3) Uani 0.601(5) 1 d D U P B 1
H7 H 0.431107 0.826650 0.287261 0.110 Uiso 0.601(5) 1 calc R U P B 1
C1 C 0.5161(6) 0.5842(6) 0.2464(4) 0.0606(15) Uani 0.601(5) 1 d D U P B 1
C8 C 0.5046(9) 0.7269(8) 0.2482(7) 0.084(2) Uani 0.601(5) 1 d D U P B 1
C23 C 0.5658(12) 0.2475(9) 0.2173(10) 0.090(3) Uani 0.601(5) 1 d D U P B 1
H23 H 0.575692 0.189612 0.207896 0.108 Uiso 0.601(5) 1 calc R U P B 1
C56 C -0.1452(6) 0.6241(5) 0.5730(4) 0.0737(16) Uani 0.835(6) 1 d D U P A 1
H56A H -0.157549 0.657147 0.526144 0.088 Uiso 0.835(6) 1 calc R U P A 1
H56B H -0.210856 0.617256 0.588508 0.088 Uiso 0.835(6) 1 calc R U P A 1
C63 C 0.1013(8) 0.6017(7) 0.9491(5) 0.107(2) Uani 0.835(6) 1 d D U P A 1
H63A H 0.030586 0.598864 0.956483 0.128 Uiso 0.835(6) 1 calc R U P A 1
H63B H 0.143462 0.630238 0.993004 0.128 Uiso 0.835(6) 1 calc R U P A 1
C19 C 0.4242(6) 0.4820(5) 0.3096(5) 0.0525(15) Uani 0.601(5) 1 d D U P B 1
C4 C 0.6174(12) 0.7694(9) 0.1660(8) 0.107(3) Uani 0.601(5) 1 d D U P B 1
H4 H 0.656144 0.757741 0.129493 0.128 Uiso 0.601(5) 1 calc R U P B 1
C71 C -0.2589(15) 0.4871(14) 0.7529(17) 0.130(4) Uani 0.374(10) 1 d D U P A 1
H71A H -0.262483 0.443769 0.791065 0.156 Uiso 0.374(10) 1 calc R U P A 1
H71B H -0.251017 0.461207 0.705305 0.156 Uiso 0.374(10) 1 calc R U P A 1
O13 O 0.1031(5) 0.6490(5) 0.8841(3) 0.1071(18) Uani 0.835(6) 1 d D U P A 1
C59 C -0.0509(6) 0.3571(5) 0.6859(5) 0.0827(16) Uani 0.835(6) 1 d D U P A 1
H59A H -0.117999 0.357597 0.699862 0.099 Uiso 0.835(6) 1 calc R U P A 1
H59B H -0.032809 0.297995 0.677602 0.099 Uiso 0.835(6) 1 calc R U P A 1
C25 C 0.5996(10) 0.3957(8) 0.1984(6) 0.082(2) Uani 0.601(5) 1 d D U P B 1
H25 H 0.634519 0.437686 0.176818 0.098 Uiso 0.601(5) 1 calc R U P B 1
C30 C 0.8265(14) 0.4500(11) 0.3359(10) 0.115(3) Uani 0.565(4) 1 d D U P B 1
H30A H 0.899954 0.440899 0.356460 0.138 Uiso 0.565(4) 1 calc R U P B 1
H30B H 0.814523 0.439680 0.281398 0.138 Uiso 0.565(4) 1 calc R U P B 1
C67 C 0.2496(12) 0.5294(10) 0.7293(10) 0.080(3) Uani 0.470(14) 1 d D U P A 1
H67A H 0.215552 0.474487 0.716660 0.096 Uiso 0.470(14) 1 calc R U P A 1
H67B H 0.282952 0.529260 0.782995 0.096 Uiso 0.470(14) 1 calc R U P A 1
C55 C -0.1026(7) 0.7506(5) 0.6403(5) 0.0808(16) Uani 0.835(6) 1 d D U P A 1
H55A H -0.165444 0.751808 0.660220 0.097 Uiso 0.835(6) 1 calc R U P A 1
H55B H -0.115803 0.781429 0.592227 0.097 Uiso 0.835(6) 1 calc R U P A 1
C60 C 0.0348(7) 0.3492(6) 0.8114(4) 0.0868(17) Uani 0.835(6) 1 d D U P A 1
H60A H 0.057687 0.290958 0.804985 0.104 Uiso 0.835(6) 1 calc R U P A 1
H60B H -0.031458 0.346372 0.826545 0.104 Uiso 0.835(6) 1 calc R U P A 1
O5 O 0.5749(5) 0.6137(6) 0.5420(4) 0.0856(17) Uani 0.565(4) 1 d D U P B 1
C20 C 0.4151(6) 0.3925(4) 0.3174(4) 0.0632(14) Uani 0.601(5) 1 d D U P B 1
H20 H 0.374232 0.363440 0.345584 0.076 Uiso 0.601(5) 1 calc R U P B 1
C2 C 0.5780(9) 0.6170(7) 0.2003(6) 0.090(2) Uani 0.601(5) 1 d D U P B 1
H2 H 0.617871 0.584454 0.173768 0.108 Uiso 0.601(5) 1 calc R U P B 1
C31 C 0.7698(10) 0.3849(8) 0.3683(7) 0.094(2) Uani 0.565(4) 1 d D U P B 1
H31A H 0.703105 0.375133 0.334057 0.113 Uiso 0.565(4) 1 calc R U P B 1
H31B H 0.808398 0.331371 0.372931 0.113 Uiso 0.565(4) 1 calc R U P B 1
C29 C 0.8736(11) 0.5891(10) 0.3229(9) 0.107(3) Uani 0.565(4) 1 d D U P B 1
H29A H 0.862196 0.586772 0.267709 0.128 Uiso 0.565(4) 1 calc R U P B 1
H29B H 0.944245 0.570060 0.342967 0.128 Uiso 0.565(4) 1 calc R U P B 1
C52 C 0.0853(11) 0.7337(8) 0.8880(6) 0.120(3) Uani 0.835(6) 1 d D U P A 1
H52A H 0.140545 0.758959 0.926180 0.144 Uiso 0.835(6) 1 calc R U P A 1
H52B H 0.020654 0.741980 0.904648 0.144 Uiso 0.835(6) 1 calc R U P A 1
C65 C 0.291(2) 0.6102(15) 0.6285(19) 0.078(3) Uani 0.470(14) 1 d D U P A 1
H65A H 0.264702 0.586658 0.578000 0.094 Uiso 0.470(14) 1 calc R U P A 1
H65B H 0.344988 0.651563 0.626404 0.094 Uiso 0.470(14) 1 calc R U P A 1
C39 C 0.7387(11) 0.7822(7) 0.3718(8) 0.112(3) Uani 0.565(4) 1 d D U P B 1
H39A H 0.679531 0.778699 0.329116 0.134 Uiso 0.565(4) 1 calc R U P B 1
H39B H 0.785958 0.825564 0.360335 0.134 Uiso 0.565(4) 1 calc R U P B 1
C66 C 0.3268(9) 0.5441(7) 0.6826(9) 0.077(2) Uani 0.470(14) 1 d D U P A 1
H66A H 0.392577 0.560902 0.715020 0.092 Uiso 0.470(14) 1 calc R U P A 1
H66B H 0.337640 0.491579 0.656323 0.092 Uiso 0.470(14) 1 calc R U P A 1
C70 C -0.3413(15) 0.5526(16) 0.7442(13) 0.120(4) Uani 0.374(10) 1 d D U P A 1
H70A H -0.409584 0.527707 0.725871 0.144 Uiso 0.374(10) 1 calc R U P A 1
H70B H -0.330283 0.598333 0.710084 0.144 Uiso 0.374(10) 1 calc R U P A 1
C38 C 0.7043(12) 0.8051(10) 0.4407(10) 0.108(3) Uani 0.565(4) 1 d D U P B 1
H38A H 0.763920 0.810918 0.482732 0.129 Uiso 0.565(4) 1 calc R U P B 1
H38B H 0.668254 0.859818 0.433606 0.129 Uiso 0.565(4) 1 calc R U P B 1
C69 C -0.3273(16) 0.584(2) 0.8246(15) 0.128(4) Uani 0.374(10) 1 d D U P A 1
H69A H -0.355450 0.640816 0.826862 0.154 Uiso 0.374(10) 1 calc R U P A 1
H69B H -0.359396 0.544815 0.855134 0.154 Uiso 0.374(10) 1 calc R U P A 1
C28 C 0.8660(14) 0.6842(11) 0.3459(11) 0.126(3) Uani 0.565(4) 1 d D U P B 1
H28A H 0.931955 0.700897 0.378149 0.151 Uiso 0.565(4) 1 calc R U P B 1
H28B H 0.855646 0.719140 0.300200 0.151 Uiso 0.565(4) 1 calc R U P B 1
C37 C 0.5968(10) 0.7579(8) 0.5205(8) 0.105(3) Uani 0.565(4) 1 d D U P B 1
H37A H 0.562673 0.813518 0.515030 0.127 Uiso 0.565(4) 1 calc R U P B 1
H37B H 0.651997 0.759166 0.565977 0.127 Uiso 0.565(4) 1 calc R U P B 1
C35 C 0.5092(7) 0.5476(9) 0.5561(8) 0.098(2) Uani 0.565(4) 1 d D U P B 1
H35A H 0.454093 0.538491 0.511401 0.118 Uiso 0.565(4) 1 calc R U P B 1
H35B H 0.477853 0.563248 0.598341 0.118 Uiso 0.565(4) 1 calc R U P B 1
C36 C 0.5195(9) 0.6884(8) 0.5274(9) 0.102(3) Uani 0.565(4) 1 d D U P B 1
H36A H 0.484965 0.701303 0.568684 0.123 Uiso 0.565(4) 1 calc R U P B 1
H36B H 0.467376 0.683507 0.480439 0.123 Uiso 0.565(4) 1 calc R U P B 1
C33 C 0.6526(10) 0.3730(7) 0.5223(7) 0.095(2) Uani 0.565(4) 1 d D U P B 1
H33A H 0.612473 0.327505 0.539087 0.114 Uiso 0.565(4) 1 calc R U P B 1
H33B H 0.718684 0.379895 0.558006 0.114 Uiso 0.565(4) 1 calc R U P B 1
C32 C 0.6642(11) 0.3616(9) 0.4412(8) 0.096(3) Uani 0.565(4) 1 d D U P B 1
H32A H 0.671821 0.301269 0.429870 0.116 Uiso 0.565(4) 1 calc R U P B 1
H32B H 0.604253 0.384392 0.405714 0.116 Uiso 0.565(4) 1 calc R U P B 1
C9 C 0.4701(9) 0.6510(6) 0.2756(6) 0.068(2) Uani 0.601(5) 1 d D U P B 1
C6 C 0.5352(12) 0.8725(9) 0.2316(10) 0.102(3) Uani 0.601(5) 1 d D U P B 1
H6 H 0.524495 0.929972 0.242078 0.122 Uiso 0.601(5) 1 calc R U P B 1
O7 O 0.3132(6) 0.7141(5) 0.0429(5) 0.0982(19) Uani 0.597(5) 1 d D U P B 1
C41 C 0.4141(11) 0.6571(9) -0.0429(8) 0.099(2) Uani 0.597(5) 1 d D U P B 1
H41A H 0.357255 0.648623 -0.086580 0.119 Uiso 0.597(5) 1 calc R U P B 1
H41B H 0.476291 0.670991 -0.061068 0.119 Uiso 0.597(5) 1 calc R U P B 1
O8 O 0.4293(5) 0.5847(5) 0.0011(4) 0.0872(15) Uani 0.597(5) 1 d D U P B 1
C51 C 0.3105(11) 0.7803(9) 0.0901(8) 0.112(3) Uani 0.597(5) 1 d D U P B 1
H51A H 0.285122 0.831614 0.061484 0.134 Uiso 0.597(5) 1 calc R U P B 1
H51B H 0.379329 0.791824 0.120618 0.134 Uiso 0.597(5) 1 calc R U P B 1
C45 C 0.2768(13) 0.3224(9) 0.0765(9) 0.123(3) Uani 0.597(5) 1 d D U P B 1
H45A H 0.227107 0.313357 0.028833 0.148 Uiso 0.597(5) 1 calc R U P B 1
H45B H 0.281750 0.269680 0.105850 0.148 Uiso 0.597(5) 1 calc R U P B 1
C44 C 0.3737(14) 0.3422(10) 0.0615(9) 0.113(3) Uani 0.597(5) 1 d D U P B 1
H44A H 0.395533 0.296283 0.031990 0.135 Uiso 0.597(5) 1 calc R U P B 1
H44B H 0.424489 0.347145 0.109183 0.135 Uiso 0.597(5) 1 calc R U P B 1
O9 O 0.3691(8) 0.4194(5) 0.0211(5) 0.106(2) Uani 0.597(5) 1 d D U P B 1
C42 C 0.4470(14) 0.5150(9) -0.0479(8) 0.102(3) Uani 0.597(5) 1 d D U P B 1
H42A H 0.389116 0.509661 -0.091287 0.123 Uiso 0.597(5) 1 calc R U P B 1
H42B H 0.509964 0.524847 -0.066441 0.123 Uiso 0.597(5) 1 calc R U P B 1
O10 O 0.2431(10) 0.3865(8) 0.1158(7) 0.131(3) Uani 0.597(5) 1 d D U P B 1
C43 C 0.4567(12) 0.4395(9) -0.0021(9) 0.104(3) Uani 0.597(5) 1 d D U P B 1
H43A H 0.475661 0.391725 -0.031110 0.125 Uiso 0.597(5) 1 calc R U P B 1
H43B H 0.512527 0.447645 0.042293 0.125 Uiso 0.597(5) 1 calc R U P B 1
C50 C 0.2403(12) 0.7546(11) 0.1384(9) 0.123(3) Uani 0.597(5) 1 d D U P B 1
H50A H 0.285776 0.731866 0.183888 0.147 Uiso 0.597(5) 1 calc R U P B 1
H50B H 0.213960 0.808397 0.153853 0.147 Uiso 0.597(5) 1 calc R U P B 1
O12 O 0.1591(10) 0.7027(7) 0.1265(6) 0.134(3) Uani 0.597(5) 1 d D U P B 1
O2 O 0.8069(7) 0.5299(6) 0.3455(5) 0.105(2) Uani 0.565(4) 1 d D U P B 1
O11 O 0.1378(7) 0.5256(6) 0.1568(5) 0.112(2) Uani 0.597(5) 1 d D U P B 1
C68 C -0.2120(15) 0.583(2) 0.8497(14) 0.132(3) Uani 0.374(10) 1 d D U P A 1
H68A H -0.184396 0.639762 0.864525 0.158 Uiso 0.374(10) 1 calc R U P A 1
H68B H -0.188129 0.542749 0.890946 0.158 Uiso 0.374(10) 1 calc R U P A 1
C48 C 0.1136(14) 0.5781(11) 0.2042(9) 0.118(3) Uani 0.597(5) 1 d D U P B 1
H48A H 0.161606 0.572276 0.253109 0.142 Uiso 0.597(5) 1 calc R U P B 1
H48B H 0.044154 0.565470 0.211311 0.142 Uiso 0.597(5) 1 calc R U P B 1
C40 C 0.3887(13) 0.7276(11) 0.0066(9) 0.114(3) Uani 0.597(5) 1 d D U P B 1
H40A H 0.451284 0.740814 0.044342 0.136 Uiso 0.597(5) 1 calc R U P B 1
H40B H 0.371143 0.778290 -0.024905 0.136 Uiso 0.597(5) 1 calc R U P B 1
C47 C 0.1540(11) 0.4500(9) 0.1996(7) 0.109(3) Uani 0.597(5) 1 d D U P B 1
H47A H 0.099526 0.440486 0.227498 0.130 Uiso 0.597(5) 1 calc R U P B 1
H47B H 0.220989 0.449890 0.234879 0.130 Uiso 0.597(5) 1 calc R U P B 1
C49 C 0.1176(13) 0.6701(10) 0.1743(9) 0.129(3) Uani 0.597(5) 1 d D U P B 1
H49A H 0.045022 0.686034 0.157842 0.155 Uiso 0.597(5) 1 calc R U P B 1
H49B H 0.143517 0.703677 0.219940 0.155 Uiso 0.597(5) 1 calc R U P B 1
C46 C 0.1495(12) 0.3818(11) 0.1340(8) 0.125(3) Uani 0.597(5) 1 d D U P B 1
H46A H 0.137324 0.324593 0.151727 0.151 Uiso 0.597(5) 1 calc R U P B 1
H46B H 0.094604 0.395707 0.090355 0.151 Uiso 0.597(5) 1 calc R U P B 1
O4X O 0.6947(9) 0.4153(7) 0.5000(6) 0.094(2) Uani 0.435(4) 1 d D U P B 2
O1X O 0.7563(11) 0.7526(8) 0.4263(8) 0.113(3) Uani 0.435(4) 1 d D U P B 2
O6X O 0.5912(11) 0.7148(8) 0.4933(8) 0.104(2) Uani 0.435(4) 1 d D U P B 2
C34X C 0.6263(13) 0.4110(11) 0.5498(10) 0.097(3) Uani 0.435(4) 1 d D U P B 2
H34C H 0.666125 0.420864 0.601158 0.117 Uiso 0.435(4) 1 calc R U P B 2
H34D H 0.599111 0.352986 0.548194 0.117 Uiso 0.435(4) 1 calc R U P B 2
O3X O 0.7693(8) 0.4497(8) 0.3855(7) 0.095(2) Uani 0.435(4) 1 d D U P B 2
C30X C 0.8731(15) 0.5279(12) 0.3309(11) 0.108(3) Uani 0.435(4) 1 d D U P B 2
H30C H 0.947654 0.533598 0.336652 0.129 Uiso 0.435(4) 1 calc R U P B 2
H30D H 0.843603 0.527663 0.276572 0.129 Uiso 0.435(4) 1 calc R U P B 2
O5X O 0.5837(6) 0.5526(7) 0.5409(5) 0.0789(18) Uani 0.435(4) 1 d D U P B 2
C31X C 0.8549(14) 0.4427(13) 0.3590(12) 0.102(3) Uani 0.435(4) 1 d D U P B 2
H31C H 0.845867 0.400815 0.318162 0.123 Uiso 0.435(4) 1 calc R U P B 2
H31D H 0.912756 0.425143 0.399209 0.123 Uiso 0.435(4) 1 calc R U P B 2
C29X C 0.8181(16) 0.6686(12) 0.3131(11) 0.113(3) Uani 0.435(4) 1 d D U P B 2
H29C H 0.754814 0.658296 0.275226 0.135 Uiso 0.435(4) 1 calc R U P B 2
H29D H 0.873585 0.679314 0.286494 0.135 Uiso 0.435(4) 1 calc R U P B 2
C39X C 0.6799(18) 0.8113(16) 0.4335(14) 0.110(3) Uani 0.435(4) 1 d D U P B 2
H39C H 0.623226 0.807991 0.389023 0.132 Uiso 0.435(4) 1 calc R U P B 2
H39D H 0.708323 0.868994 0.436069 0.132 Uiso 0.435(4) 1 calc R U P B 2
C38X C 0.6421(14) 0.7946(9) 0.4993(10) 0.105(3) Uani 0.435(4) 1 d D U P B 2
H38C H 0.594100 0.839639 0.506346 0.126 Uiso 0.435(4) 1 calc R U P B 2
H38D H 0.699382 0.794428 0.543468 0.126 Uiso 0.435(4) 1 calc R U P B 2
C28X C 0.8029(18) 0.7515(14) 0.3621(12) 0.122(3) Uani 0.435(4) 1 d D U P B 2
H28C H 0.871642 0.775985 0.379399 0.146 Uiso 0.435(4) 1 calc R U P B 2
H28D H 0.763976 0.792365 0.326218 0.146 Uiso 0.435(4) 1 calc R U P B 2
C37X C 0.5585(14) 0.6997(11) 0.5554(10) 0.101(3) Uani 0.435(4) 1 d D U P B 2
H37C H 0.509763 0.743445 0.563830 0.121 Uiso 0.435(4) 1 calc R U P B 2
H37D H 0.616005 0.697498 0.599326 0.121 Uiso 0.435(4) 1 calc R U P B 2
C35X C 0.5397(12) 0.4695(11) 0.5361(11) 0.097(3) Uani 0.435(4) 1 d D U P B 2
H35C H 0.495911 0.459933 0.486036 0.117 Uiso 0.435(4) 1 calc R U P B 2
H35D H 0.498043 0.462163 0.574174 0.117 Uiso 0.435(4) 1 calc R U P B 2
C36X C 0.5061(11) 0.6135(11) 0.5410(10) 0.097(3) Uani 0.435(4) 1 d D U P B 2
H36C H 0.468702 0.600453 0.580670 0.117 Uiso 0.435(4) 1 calc R U P B 2
H36D H 0.457018 0.613533 0.492258 0.117 Uiso 0.435(4) 1 calc R U P B 2
C33X C 0.6878(14) 0.3467(10) 0.4658(10) 0.090(3) Uani 0.435(4) 1 d D U P B 2
H33C H 0.615821 0.329208 0.449305 0.108 Uiso 0.435(4) 1 calc R U P B 2
H33D H 0.725907 0.301838 0.497554 0.108 Uiso 0.435(4) 1 calc R U P B 2
C32X C 0.7340(12) 0.3652(9) 0.4010(9) 0.090(3) Uani 0.435(4) 1 d D U P B 2
H32C H 0.793129 0.327067 0.405057 0.107 Uiso 0.435(4) 1 calc R U P B 2
H32D H 0.683665 0.347719 0.355813 0.107 Uiso 0.435(4) 1 calc R U P B 2
O2X O 0.8414(11) 0.5977(9) 0.3575(8) 0.114(3) Uani 0.435(4) 1 d D U P B 2
O12X O 0.1825(12) 0.6291(10) 0.1622(8) 0.120(3) Uani 0.403(5) 1 d D U P B 2
C51X C 0.196(2) 0.7723(14) 0.1103(13) 0.122(3) Uani 0.403(5) 1 d D U P B 2
H51C H 0.126610 0.780974 0.079953 0.146 Uiso 0.403(5) 1 calc R U P B 2
H51D H 0.229568 0.827147 0.124847 0.146 Uiso 0.403(5) 1 calc R U P B 2
O7X O 0.2539(12) 0.7195(9) 0.0769(8) 0.114(3) Uani 0.403(5) 1 d D U P B 2
C49X C 0.136(2) 0.6013(15) 0.2145(13) 0.114(3) Uani 0.403(5) 1 d D U P B 2
H49C H 0.063242 0.618819 0.203646 0.136 Uiso 0.403(5) 1 calc R U P B 2
H49D H 0.169330 0.622449 0.264499 0.136 Uiso 0.403(5) 1 calc R U P B 2
C43X C 0.4682(17) 0.5434(13) -0.0354(13) 0.099(3) Uani 0.403(5) 1 d D U P B 2
H43C H 0.521125 0.556326 0.009744 0.118 Uiso 0.403(5) 1 calc R U P B 2
H43D H 0.502688 0.520893 -0.073867 0.118 Uiso 0.403(5) 1 calc R U P B 2
C42X C 0.4186(16) 0.6149(13) -0.0610(11) 0.101(3) Uani 0.403(5) 1 d D U P B 2
H42C H 0.356770 0.600433 -0.098911 0.121 Uiso 0.403(5) 1 calc R U P B 2
H42D H 0.462977 0.649584 -0.085725 0.121 Uiso 0.403(5) 1 calc R U P B 2
O8X O 0.3911(11) 0.6614(9) -0.0054(9) 0.106(3) Uani 0.403(5) 1 d D U P B 2
C40X C 0.3198(15) 0.7755(13) 0.0457(13) 0.108(3) Uani 0.403(5) 1 d D U P B 2
H40C H 0.282175 0.798474 -0.002547 0.130 Uiso 0.403(5) 1 calc R U P B 2
H40D H 0.341442 0.823226 0.080249 0.130 Uiso 0.403(5) 1 calc R U P B 2
O9X O 0.4022(10) 0.4821(8) -0.0178(7) 0.098(2) Uani 0.403(5) 1 d D U P B 2
C41X C 0.4058(17) 0.7309(15) 0.0349(15) 0.113(3) Uani 0.403(5) 1 d D U P B 2
H41C H 0.447151 0.769668 0.011187 0.136 Uiso 0.403(5) 1 calc R U P B 2
H41D H 0.447193 0.716224 0.084753 0.136 Uiso 0.403(5) 1 calc R U P B 2
C48X C 0.1449(18) 0.5072(15) 0.2102(10) 0.114(3) Uani 0.403(5) 1 d D U P B 2
H48C H 0.202044 0.493630 0.252472 0.136 Uiso 0.403(5) 1 calc R U P B 2
H48D H 0.083092 0.486209 0.225480 0.136 Uiso 0.403(5) 1 calc R U P B 2
O11X O 0.1578(13) 0.4514(11) 0.1550(8) 0.115(3) Uani 0.403(5) 1 d D U P B 2
O10X O 0.3165(13) 0.3896(9) 0.0771(8) 0.113(3) Uani 0.403(5) 1 d D U P B 2
C46X C 0.266(2) 0.3413(16) 0.1121(13) 0.119(3) Uani 0.403(5) 1 d D U P B 2
H46C H 0.312690 0.295841 0.135786 0.142 Uiso 0.403(5) 1 calc R U P B 2
H46D H 0.211351 0.314448 0.074810 0.142 Uiso 0.403(5) 1 calc R U P B 2
C50X C 0.199(2) 0.7090(13) 0.1822(12) 0.125(3) Uani 0.403(5) 1 d D U P B 2
H50C H 0.266305 0.713732 0.216751 0.150 Uiso 0.403(5) 1 calc R U P B 2
H50D H 0.146684 0.727282 0.209411 0.150 Uiso 0.403(5) 1 calc R U P B 2
C45X C 0.373(2) 0.3440(15) 0.0354(14) 0.111(3) Uani 0.403(5) 1 d D U P B 2
H45C H 0.327584 0.315502 -0.006978 0.133 Uiso 0.403(5) 1 calc R U P B 2
H45D H 0.414751 0.300684 0.066971 0.133 Uiso 0.403(5) 1 calc R U P B 2
C47X C 0.2153(19) 0.3835(14) 0.1763(11) 0.119(3) Uani 0.403(5) 1 d D U P B 2
H47C H 0.172824 0.340400 0.194142 0.143 Uiso 0.403(5) 1 calc R U P B 2
H47D H 0.270453 0.399226 0.219182 0.143 Uiso 0.403(5) 1 calc R U P B 2
C44X C 0.442(2) 0.4070(13) 0.0065(15) 0.107(3) Uani 0.403(5) 1 d D U P B 2
H44C H 0.502662 0.417303 0.047199 0.129 Uiso 0.403(5) 1 calc R U P B 2
H44D H 0.466963 0.379848 -0.034939 0.129 Uiso 0.403(5) 1 calc R U P B 2
O20X O -0.1811(7) 0.5866(8) 0.8043(9) 0.130(3) Uani 0.626(10) 1 d D U P A 2
C68X C -0.2741(8) 0.6214(9) 0.7643(9) 0.114(3) Uani 0.626(10) 1 d D U P A 2
H68C H -0.282697 0.610561 0.710154 0.137 Uiso 0.626(10) 1 calc R U P A 2
H68D H -0.275321 0.683015 0.772404 0.137 Uiso 0.626(10) 1 calc R U P A 2
C69X C -0.3576(10) 0.5790(12) 0.7942(11) 0.128(3) Uani 0.626(10) 1 d D U P A 2
H69C H -0.386292 0.617482 0.826879 0.153 Uiso 0.626(10) 1 calc R U P A 2
H69D H -0.413004 0.559486 0.753035 0.153 Uiso 0.626(10) 1 calc R U P A 2
C70X C -0.3045(11) 0.5064(11) 0.8376(11) 0.133(3) Uani 0.626(10) 1 d D U P A 2
H70C H -0.296685 0.516343 0.891851 0.159 Uiso 0.626(10) 1 calc R U P A 2
H70D H -0.344201 0.454045 0.824238 0.159 Uiso 0.626(10) 1 calc R U P A 2
C71X C -0.2046(11) 0.4988(10) 0.8187(12) 0.133(3) Uani 0.626(10) 1 d D U P A 2
H71C H -0.207902 0.463311 0.773806 0.160 Uiso 0.626(10) 1 calc R U P A 2
H71D H -0.153700 0.474913 0.860765 0.160 Uiso 0.626(10) 1 calc R U P A 2
O16X O -0.084(4) 0.488(2) 0.638(2) 0.074(4) Uani 0.165(6) 1 d D U P A 2
O18X O 0.060(2) 0.5243(18) 0.9069(12) 0.090(3) Uani 0.165(6) 1 d D U P A 2
O14X O -0.027(3) 0.776(2) 0.7444(18) 0.095(4) Uani 0.165(6) 1 d D U P A 2
C57X C -0.084(4) 0.516(2) 0.563(2) 0.074(3) Uani 0.165(6) 1 d D U P A 2
H57C H -0.124905 0.478057 0.525711 0.089 Uiso 0.165(6) 1 calc R U P A 2
H57D H -0.013756 0.519208 0.554969 0.089 Uiso 0.165(6) 1 calc R U P A 2
C58X C -0.040(3) 0.409(2) 0.6473(17) 0.077(3) Uani 0.165(6) 1 d D U P A 2
H58C H 0.029533 0.412267 0.637185 0.093 Uiso 0.165(6) 1 calc R U P A 2
H58D H -0.080046 0.369912 0.610172 0.093 Uiso 0.165(6) 1 calc R U P A 2
C61X C 0.112(3) 0.447(2) 0.897(2) 0.090(4) Uani 0.165(6) 1 d D U P A 2
H61C H 0.135405 0.419286 0.945950 0.108 Uiso 0.165(6) 1 calc R U P A 2
H61D H 0.172539 0.459887 0.876276 0.108 Uiso 0.165(6) 1 calc R U P A 2
C62X C 0.127(4) 0.580(2) 0.957(3) 0.102(4) Uani 0.165(6) 1 d D U P A 2
H62C H 0.192402 0.588236 0.941628 0.122 Uiso 0.165(6) 1 calc R U P A 2
H62D H 0.139499 0.559933 1.009158 0.122 Uiso 0.165(6) 1 calc R U P A 2
O17X O 0.018(2) 0.4295(19) 0.7782(13) 0.083(3) Uani 0.165(6) 1 d D U P A 2
C54X C -0.044(4) 0.788(2) 0.666(2) 0.089(4) Uani 0.165(6) 1 d D U P A 2
H54C H 0.021760 0.785235 0.650921 0.106 Uiso 0.165(6) 1 calc R U P A 2
H54D H -0.072999 0.844733 0.654209 0.106 Uiso 0.165(6) 1 calc R U P A 2
O15X O -0.070(3) 0.647(2) 0.620(2) 0.074(4) Uani 0.165(6) 1 d D U P A 2
C53X C 0.055(3) 0.812(3) 0.7967(19) 0.105(4) Uani 0.165(6) 1 d D U P A 2
H53C H 0.051167 0.873766 0.795747 0.126 Uiso 0.165(6) 1 calc R U P A 2
H53D H 0.121026 0.794049 0.785817 0.126 Uiso 0.165(6) 1 calc R U P A 2
C56X C -0.131(3) 0.601(2) 0.561(2) 0.071(4) Uani 0.165(6) 1 d D U P A 2
H56C H -0.131829 0.629363 0.512884 0.085 Uiso 0.165(6) 1 calc R U P A 2
H56D H -0.202174 0.597250 0.568133 0.085 Uiso 0.165(6) 1 calc R U P A 2
C63X C 0.064(3) 0.657(2) 0.9460(17) 0.109(4) Uani 0.165(6) 1 d D U P A 2
H63C H -0.009092 0.642797 0.940156 0.131 Uiso 0.165(6) 1 calc R U P A 2
H63D H 0.083761 0.695057 0.989645 0.131 Uiso 0.165(6) 1 calc R U P A 2
O13X O 0.081(3) 0.696(2) 0.8813(17) 0.109(4) Uani 0.165(6) 1 d D U P A 2
C59X C -0.033(3) 0.373(2) 0.7233(17) 0.080(4) Uani 0.165(6) 1 d D U P A 2
H59C H -0.101851 0.361746 0.731268 0.096 Uiso 0.165(6) 1 calc R U P A 2
H59D H 0.005039 0.319195 0.727617 0.096 Uiso 0.165(6) 1 calc R U P A 2
C55X C -0.111(3) 0.728(2) 0.625(2) 0.080(4) Uani 0.165(6) 1 d D U P A 2
H55C H -0.171713 0.723031 0.646911 0.096 Uiso 0.165(6) 1 calc R U P A 2
H55D H -0.134216 0.749675 0.573264 0.096 Uiso 0.165(6) 1 calc R U P A 2
C60X C 0.045(3) 0.391(2) 0.8468(15) 0.082(3) Uani 0.165(6) 1 d D U P A 2
H60C H 0.080016 0.337280 0.842159 0.099 Uiso 0.165(6) 1 calc R U P A 2
H60D H -0.016582 0.379066 0.866605 0.099 Uiso 0.165(6) 1 calc R U P A 2
C52X C 0.044(4) 0.779(2) 0.8683(18) 0.109(4) Uani 0.165(6) 1 d D U P A 2
H52C H 0.081375 0.816395 0.908333 0.131 Uiso 0.165(6) 1 calc R U P A 2
H52D H -0.028889 0.780560 0.870613 0.131 Uiso 0.165(6) 1 calc R U P A 2
C64X C 0.2387(13) 0.5146(10) 0.7110(10) 0.091(3) Uani 0.530(14) 1 d D U P A 2
H64C H 0.218121 0.455495 0.716364 0.109 Uiso 0.530(14) 1 calc R U P A 2
H64D H 0.283235 0.534217 0.758118 0.109 Uiso 0.530(14) 1 calc R U P A 2
O19X O 0.1573(7) 0.5663(6) 0.6875(6) 0.079(2) Uani 0.530(14) 1 d D U P A 2
C67X C 0.1875(12) 0.6422(11) 0.6549(13) 0.076(3) Uani 0.530(14) 1 d D U P A 2
H67C H 0.199189 0.688518 0.691924 0.092 Uiso 0.530(14) 1 calc R U P A 2
H67D H 0.134587 0.659960 0.611287 0.092 Uiso 0.530(14) 1 calc R U P A 2
C65X C 0.2859(10) 0.5268(7) 0.6454(8) 0.082(2) Uani 0.530(14) 1 d D U P A 2
H65C H 0.246947 0.496409 0.601255 0.098 Uiso 0.530(14) 1 calc R U P A 2
H65D H 0.357006 0.506024 0.656373 0.098 Uiso 0.530(14) 1 calc R U P A 2
C66X C 0.283(2) 0.6200(12) 0.6318(16) 0.079(3) Uani 0.530(14) 1 d D U P A 2
H66C H 0.342362 0.648806 0.662921 0.094 Uiso 0.530(14) 1 calc R U P A 2
H66D H 0.279117 0.633392 0.578486 0.094 Uiso 0.530(14) 1 calc R U P A 2
C19X C 0.3961(10) 0.5046(8) 0.3252(6) 0.056(2) Uani 0.399(5) 1 d D U P B 2
C20X C 0.3319(9) 0.4596(7) 0.3641(6) 0.070(2) Uani 0.399(5) 1 d D U P B 2
H20X H 0.330711 0.400273 0.370113 0.084 Uiso 0.399(5) 1 calc R U P B 2
C14X C 0.5970(18) 0.2676(14) 0.2151(15) 0.089(4) Uani 0.399(5) 1 d D U P B 2
H14X H 0.631678 0.219391 0.202406 0.107 Uiso 0.399(5) 1 calc R U P B 2
C9X C 0.4998(12) 0.6302(11) 0.2540(9) 0.075(3) Uani 0.399(5) 1 d D U P B 2
C27X C 0.3763(8) 0.5939(8) 0.3330(5) 0.058(2) Uani 0.399(5) 1 d D U P B 2
C8X C 0.5387(16) 0.7071(11) 0.2288(11) 0.088(3) Uani 0.399(5) 1 d D U P B 2
C12X C 0.5756(17) 0.4155(11) 0.2166(11) 0.087(3) Uani 0.399(5) 1 d D U P B 2
C6X C 0.6233(19) 0.8134(16) 0.1683(14) 0.114(4) Uani 0.399(5) 1 d D U P B 2
H6X H 0.672995 0.828569 0.140844 0.136 Uiso 0.399(5) 1 calc R U P B 2
C3X C 0.4891(13) 0.7736(13) 0.2596(9) 0.088(3) Uani 0.399(5) 1 d D U P B 2
C23X C 0.1323(18) 0.5654(13) 0.4453(13) 0.089(3) Uani 0.399(5) 1 d D U P B 2
H23X H 0.078471 0.557838 0.470788 0.107 Uiso 0.399(5) 1 calc R U P B 2
C22X C 0.1861(18) 0.4978(14) 0.4298(12) 0.091(4) Uani 0.399(5) 1 d D U P B 2
H22X H 0.170550 0.442010 0.442324 0.109 Uiso 0.399(5) 1 calc R U P B 2
C21X C 0.2714(12) 0.5169(11) 0.3916(8) 0.074(3) Uani 0.399(5) 1 d D U P B 2
C26X C 0.2984(10) 0.5992(9) 0.3749(6) 0.068(2) Uani 0.399(5) 1 d D U P B 2
C25X C 0.2398(14) 0.6666(10) 0.3971(9) 0.079(3) Uani 0.399(5) 1 d D U P B 2
H25X H 0.258060 0.723906 0.393356 0.095 Uiso 0.399(5) 1 calc R U P B 2
C24X C 0.1553(16) 0.6433(14) 0.4244(13) 0.091(3) Uani 0.399(5) 1 d D U P B 2
H24X H 0.108522 0.686801 0.428894 0.109 Uiso 0.399(5) 1 calc R U P B 2
C4X C 0.5036(19) 0.8606(15) 0.2456(12) 0.101(4) Uani 0.399(5) 1 d D U P B 2
H4X H 0.474717 0.904310 0.269783 0.121 Uiso 0.399(5) 1 calc R U P B 2
C16X C 0.4750(13) 0.3214(11) 0.2800(9) 0.076(3) Uani 0.399(5) 1 d D U P B 2
H16X H 0.425476 0.312686 0.309140 0.091 Uiso 0.399(5) 1 calc R U P B 2
C10X C 0.5189(10) 0.5450(9) 0.2466(7) 0.068(2) Uani 0.399(5) 1 d D U P B 2
C17X C 0.5016(12) 0.4030(9) 0.2606(8) 0.068(2) Uani 0.399(5) 1 d D U P B 2
C5X C 0.564(2) 0.8766(15) 0.1938(15) 0.106(4) Uani 0.399(5) 1 d D U P B 2
H5X H 0.564692 0.932034 0.174661 0.128 Uiso 0.399(5) 1 calc R U P B 2
C1X C 0.4316(12) 0.6559(8) 0.2996(8) 0.065(3) Uani 0.399(5) 1 d D U P B 2
C13X C 0.6254(17) 0.3467(13) 0.1912(11) 0.092(3) Uani 0.399(5) 1 d D U P B 2
H13X H 0.673727 0.353113 0.160600 0.111 Uiso 0.399(5) 1 calc R U P B 2
C7X C 0.6071(16) 0.7241(13) 0.1848(11) 0.101(3) Uani 0.399(5) 1 d D U P B 2
H7X H 0.642419 0.680228 0.165826 0.121 Uiso 0.399(5) 1 calc R U P B 2
C2X C 0.4219(10) 0.7458(7) 0.3020(6) 0.073(2) Uani 0.399(5) 1 d D U P B 2
H2X H 0.379723 0.778300 0.326649 0.088 Uiso 0.399(5) 1 calc R U P B 2
C11X C 0.5787(12) 0.5011(9) 0.2036(9) 0.082(2) Uani 0.399(5) 1 d D U P B 2
H11X H 0.615353 0.526862 0.170691 0.098 Uiso 0.399(5) 1 calc R U P B 2
C18X C 0.4680(12) 0.4834(8) 0.2797(7) 0.062(2) Uani 0.399(5) 1 d D U P B 2
C15X C 0.5241(18) 0.2551(14) 0.2547(14) 0.087(4) Uani 0.399(5) 1 d D U P B 2
H15X H 0.506398 0.199227 0.265293 0.104 Uiso 0.399(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K3 O18 2.814(5) . ?
K3 O14 2.802(7) . ?
K3 O19 2.703(10) . ?
K3 O15 2.780(7) . ?
K3 O20 2.660(17) . ?
K3 O13 2.749(6) . ?
K3 O20X 2.778(10) . ?
K3 O16X 2.58(5) . ?
K3 O18X 2.81(2) . ?
K3 O17X 2.30(3) . ?
K3 O15X 2.73(4) . ?
K3 O19X 2.677(8) . ?
K1 O4 2.992(7) . ?
K1 O1 2.915(9) . ?
K1 O6 2.776(8) . ?
K1 C1 2.974(7) . ?
K1 O5 2.909(8) . ?
K1 O2 2.814(9) . ?
K1 O6X 2.880(13) . ?
K1 O3X 2.769(10) . ?
K1 O5X 2.810(9) . ?
K1 O2X 3.049(14) . ?
K1 C9X 3.057(15) . ?
K1 C10X 3.003(12) . ?
K2 C27 3.057(8) . ?
K2 C1 2.917(7) . ?
K2 O7 2.943(9) . ?
K2 O8 2.779(6) . ?
K2 O9 2.893(9) . ?
K2 O10 2.949(13) . ?
K2 O11 2.986(9) . ?
K2 O12X 2.705(14) . ?
K2 O7X 2.962(16) . ?
K2 O9X 3.072(13) . ?
K2 O10X 2.721(16) . ?
K2 C10X 2.902(12) . ?
O16 C57 1.415(8) . ?
O16 C58 1.407(9) . ?
O18 C61 1.414(11) . ?
O18 C62 1.437(9) . ?
O14 C54 1.448(12) . ?
O14 C53 1.434(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.493(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.524(11) . ?
O19 C64 1.444(17) . ?
O19 C67 1.385(15) . ?
C10 C11 1.421(11) . ?
C10 C18 1.437(14) . ?
C10 C9 1.446(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.475(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.460(15) . ?
O17 C59 1.410(9) . ?
O17 C60 1.402(8) . ?
O4 C34 1.411(14) . ?
O4 C33 1.318(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.458(11) . ?
O15 C56 1.407(8) . ?
O15 C55 1.404(9) . ?
O1 C39 1.430(14) . ?
O1 C28 1.391(17) . ?
O6 C38 1.447(16) . ?
O6 C37 1.392(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.43(2) . ?
C5 C6 1.35(2) . ?
C27 C26 1.434(12) . ?
C27 C1 1.425(12) . ?
C27 C19 1.442(11) . ?
C18 C17 1.428(11) . ?
C18 C19 1.431(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.496(16) . ?
C26 C21 1.444(14) . ?
C26 C25 1.376(14) . ?
C3 C8 1.44(2) . ?
C3 C4 1.401(16) . ?
C3 C2 1.400(17) . ?
C24 H24 0.9500 . ?
C24 C23 1.41(2) . ?
C24 C25 1.425(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.484(18) . ?
C21 C22 1.427(16) . ?
C21 C20 1.392(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.315(19) . ?
C14 C13 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.446(15) . ?
C17 C12 1.401(14) . ?
C12 C13 1.474(16) . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.409(19) . ?
O20 C71 1.455(18) . ?
O20 C68 1.473(18) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.462(18) . ?
O3 C31 1.360(12) . ?
O3 C32 1.435(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(16) . ?
C7 C6 1.372(16) . ?
C1 C2 1.406(12) . ?
C1 C9 1.391(15) . ?
C8 C9 1.422(13) . ?
C23 H23 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 O13 1.413(13) . ?
C19 C20 1.438(9) . ?
C4 H4 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.503(19) . ?
O13 C52 1.370(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C25 H25 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.483(19) . ?
C30 O2 1.316(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.497(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O5 C35 1.431(13) . ?
O5 C36 1.396(12) . ?
C20 H20 0.9500 . ?
C2 H2 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.58(2) . ?
C29 O2 1.421(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.46(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.48(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.53(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.520(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.540(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.538(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C6 H6 0.9500 . ?
O7 C51 1.367(13) . ?
O7 C40 1.346(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O8 1.393(13) . ?
C41 C40 1.525(18) . ?
O8 C42 1.477(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.482(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.423(19) . ?
C45 O10 1.378(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O9 1.428(14) . ?
O9 C43 1.373(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.453(17) . ?
O10 C46 1.373(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O12 1.348(15) . ?
O12 C49 1.249(15) . ?
O11 C48 1.295(15) . ?
O11 C47 1.427(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.567(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.610(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O4X C34X 1.429(19) . ?
O4X C33X 1.250(18) . ?
O1X C39X 1.42(2) . ?
O1X C28X 1.45(2) . ?
O6X C38X 1.434(19) . ?
O6X C37X 1.33(2) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C34X C35X 1.47(2) . ?
O3X C31X 1.345(18) . ?
O3X C32X 1.471(18) . ?
C30X H30C 0.9900 . ?
C30X H30D 0.9900 . ?
C30X C31X 1.49(3) . ?
C30X O2X 1.32(2) . ?
O5X C35X 1.441(18) . ?
O5X C36X 1.424(16) . ?
C31X H31C 0.9900 . ?
C31X H31D 0.9900 . ?
C29X H29C 0.9900 . ?
C29X H29D 0.9900 . ?
C29X C28X 1.63(3) . ?
C29X O2X 1.39(2) . ?
C39X H39C 0.9900 . ?
C39X H39D 0.9900 . ?
C39X C38X 1.43(3) . ?
C38X H38C 0.9900 . ?
C38X H38D 0.9900 . ?
C28X H28C 0.9900 . ?
C28X H28D 0.9900 . ?
C37X H37C 0.9900 . ?
C37X H37D 0.9900 . ?
C37X C36X 1.54(2) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C33X C32X 1.48(2) . ?
C32X H32C 0.9900 . ?
C32X H32D 0.9900 . ?
O12X C49X 1.33(2) . ?
O12X C50X 1.33(2) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C51X O7X 1.37(2) . ?
C51X C50X 1.65(3) . ?
O7X C40X 1.46(2) . ?
C49X H49C 0.9900 . ?
C49X H49D 0.9900 . ?
C49X C48X 1.50(3) . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
C43X C42X 1.35(2) . ?
C43X O9X 1.40(2) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C42X O8X 1.37(2) . ?
O8X C41X 1.32(2) . ?
C40X H40C 0.9900 . ?
C40X H40D 0.9900 . ?
C40X C41X 1.41(3) . ?
O9X C44X 1.35(2) . ?
C41X H41C 0.9900 . ?
C41X H41D 0.9900 . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C48X O11X 1.38(2) . ?
O11X C47X 1.34(2) . ?
O10X C46X 1.28(2) . ?
O10X C45X 1.39(2) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C46X C47X 1.63(3) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C45X C44X 1.53(3) . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
O20X C68X 1.419(15) . ?
O20X C71X 1.467(16) . ?
C68X H68C 0.9900 . ?
C68X H68D 0.9900 . ?
C68X C69X 1.510(15) . ?
C69X H69C 0.9900 . ?
C69X H69D 0.9900 . ?
C69X C70X 1.493(17) . ?
C70X H70C 0.9900 . ?
C70X H70D 0.9900 . ?
C70X C71X 1.462(15) . ?
C71X H71C 0.9900 . ?
C71X H71D 0.9900 . ?
O16X C57X 1.43(3) . ?
O16X C58X 1.40(3) . ?
O18X C61X 1.44(3) . ?
O18X C62X 1.44(3) . ?
O14X C54X 1.41(3) . ?
O14X C53X 1.41(3) . ?
C57X H57C 0.9900 . ?
C57X H57D 0.9900 . ?
C57X C56X 1.50(3) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C58X C59X 1.49(3) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C61X C60X 1.45(3) . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C62X C63X 1.48(3) . ?
O17X C59X 1.41(3) . ?
O17X C60X 1.37(2) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X C55X 1.41(3) . ?
O15X C56X 1.41(2) . ?
O15X C55X 1.41(3) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C53X C52X 1.45(3) . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C63X H63C 0.9900 . ?
C63X H63D 0.9900 . ?
C63X O13X 1.40(2) . ?
O13X C52X 1.41(2) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C64X H64C 0.9900 . ?
C64X H64D 0.9900 . ?
C64X O19X 1.363(15) . ?
C64X C65X 1.487(17) . ?
O19X C67X 1.443(14) . ?
C67X H67C 0.9900 . ?
C67X H67D 0.9900 . ?
C67X C66X 1.476(16) . ?
C65X H65C 0.9900 . ?
C65X H65D 0.9900 . ?
C65X C66X 1.502(18) . ?
C66X H66C 0.9900 . ?
C66X H66D 0.9900 . ?
C19X C20X 1.424(15) . ?
C19X C27X 1.456(17) . ?
C19X C18X 1.445(18) . ?
C20X H20X 0.9500 . ?
C20X C21X 1.385(18) . ?
C14X H14X 0.9500 . ?
C14X C13X 1.41(2) . ?
C14X C15X 1.35(3) . ?
C9X C8X 1.443(19) . ?
C9X C10X 1.39(2) . ?
C9X C1X 1.43(2) . ?
C27X C26X 1.426(16) . ?
C27X C1X 1.449(16) . ?
C8X C3X 1.43(2) . ?
C8X C7X 1.37(2) . ?
C12X C17X 1.42(2) . ?
C12X C13X 1.41(2) . ?
C12X C11X 1.38(2) . ?
C6X H6X 0.9500 . ?
C6X C5X 1.43(3) . ?
C6X C7X 1.48(2) . ?
C3X C4X 1.43(2) . ?
C3X C2X 1.38(2) . ?
C23X H23X 0.9500 . ?
C23X C22X 1.36(2) . ?
C23X C24X 1.35(2) . ?
C22X H22X 0.9500 . ?
C22X C21X 1.50(2) . ?
C21X C26X 1.408(19) . ?
C26X C25X 1.439(18) . ?
C25X H25X 0.9500 . ?
C25X C24X 1.39(2) . ?
C24X H24X 0.9500 . ?
C4X H4X 0.9500 . ?
C4X C5X 1.39(3) . ?
C16X H16X 0.9500 . ?
C16X C17X 1.410(19) . ?
C16X C15X 1.37(2) . ?
C10X C11X 1.423(17) . ?
C10X C18X 1.405(17) . ?
C17X C18X 1.423(17) . ?
C5X H5X 0.9500 . ?
C1X C2X 1.436(15) . ?
C13X H13X 0.9500 . ?
C7X H7X 0.9500 . ?
C2X H2X 0.9500 . ?
C11X H11X 0.9500 . ?
C15X H15X 0.9500 . ?

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
O14 K3 O18 121.45(18) . . ?
O19 K3 O18 97.8(3) . . ?
O19 K3 O14 85.8(3) . . ?
O19 K3 O15 83.1(3) . . ?
O19 K3 O13 82.4(4) . . ?
O15 K3 O18 178.83(19) . . ?
O15 K3 O14 59.32(16) . . ?
O20 K3 O18 89.3(5) . . ?
O20 K3 O14 92.5(5) . . ?
O20 K3 O19 172.6(6) . . ?
O20 K3 O15 89.8(6) . . ?
O20 K3 O13 103.2(5) . . ?
O13 K3 O18 61.1(2) . . ?
O13 K3 O14 61.6(2) . . ?
O13 K3 O15 119.9(2) . . ?
O20X K3 O18X 78.2(7) . . ?
O16X K3 O20X 92.9(12) . . ?
O16X K3 O18X 132.0(10) . . ?
O16X K3 O15X 57.1(10) . . ?
O16X K3 O19X 80.9(12) . . ?
O17X K3 O20X 95.2(8) . . ?
O17X K3 O16X 69.9(9) . . ?
O17X K3 O18X 64.3(8) . . ?
O17X K3 O15X 126.3(9) . . ?
O17X K3 O19X 89.6(7) . . ?
O15X K3 O20X 95.4(11) . . ?
O15X K3 O18X 168.5(9) . . ?
O19X K3 O20X 170.5(4) . . ?
O19X K3 O18X 111.3(6) . . ?
O19X K3 O15X 75.2(11) . . ?
O1 K1 O4 140.7(2) . . ?
O1 K1 C1 96.6(2) . . ?
O6 K1 O4 114.2(3) . . ?
O6 K1 O1 58.0(3) . . ?
O6 K1 C1 106.2(3) . . ?
O6 K1 O5 58.3(3) . . ?
O6 K1 O2 117.1(3) . . ?
C1 K1 O4 121.2(2) . . ?
O5 K1 O4 56.7(2) . . ?
O5 K1 O1 108.4(3) . . ?
O5 K1 C1 129.6(2) . . ?
O2 K1 O4 107.6(3) . . ?
O2 K1 O1 59.7(3) . . ?
O2 K1 C1 88.4(3) . . ?
O2 K1 O5 142.0(2) . . ?
O6X K1 O2X 113.4(4) . . ?
O6X K1 C9X 98.5(4) . . ?
O6X K1 C10X 123.1(4) . . ?
O3X K1 O6X 147.5(3) . . ?
O3X K1 O5X 106.8(4) . . ?
O3X K1 O2X 53.6(4) . . ?
O3X K1 C9X 112.2(5) . . ?
O3X K1 C10X 89.1(4) . . ?
O5X K1 O6X 57.3(4) . . ?
O5X K1 O2X 132.7(3) . . ?
O5X K1 C9X 128.4(4) . . ?
O5X K1 C10X 130.4(3) . . ?
O2X K1 C9X 98.0(4) . . ?
C10X K1 O2X 94.8(4) . . ?
C10X K1 C9X 26.5(4) . . ?
C1 K2 C27 27.5(2) . . ?
C1 K2 O7 103.7(2) . . ?
C1 K2 O10 118.1(3) . . ?
C1 K2 O11 119.0(2) . . ?
O7 K2 C27 131.2(2) . . ?
O7 K2 O10 138.1(3) . . ?
O7 K2 O11 101.2(2) . . ?
O8 K2 C27 114.0(2) . . ?
O8 K2 C1 101.0(2) . . ?
O8 K2 O7 58.2(2) . . ?
O8 K2 O9 59.0(2) . . ?
O8 K2 O10 113.1(3) . . ?
O8 K2 O11 139.1(2) . . ?
O9 K2 C27 100.9(2) . . ?
O9 K2 C1 116.1(3) . . ?
O9 K2 O7 109.7(2) . . ?
O9 K2 O10 55.6(3) . . ?
O9 K2 O11 105.9(3) . . ?
O10 K2 C27 90.6(3) . . ?
O10 K2 O11 56.6(3) . . ?
O11 K2 C27 105.9(2) . . ?
O12X K2 O7X 51.3(5) . . ?
O12X K2 O9X 138.7(4) . . ?
O12X K2 O10X 116.8(5) . . ?
O12X K2 C10X 112.0(4) . . ?
O7X K2 O9X 104.3(4) . . ?
O10X K2 O7X 138.2(4) . . ?
O10X K2 O9X 55.5(4) . . ?
O10X K2 C10X 103.5(4) . . ?
C10X K2 O7X 118.2(4) . . ?
C10X K2 O9X 109.0(4) . . ?
C57 O16 K3 111.4(5) . . ?
C58 O16 K3 113.8(4) . . ?
C58 O16 C57 112.5(7) . . ?
C61 O18 K3 115.5(4) . . ?
C61 O18 C62 113.1(6) . . ?
C62 O18 K3 114.8(5) . . ?
C54 O14 K3 114.9(5) . . ?
C53 O14 K3 110.0(6) . . ?
C53 O14 C54 111.6(8) . . ?
O16 C57 H57A 109.6 . . ?
O16 C57 H57B 109.6 . . ?
O16 C57 C56 110.4(6) . . ?
H57A C57 H57B 108.1 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
O16 C58 H58A 109.9 . . ?
O16 C58 H58B 109.9 . . ?
O16 C58 C59 109.0(7) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
C64 O19 K3 131.4(9) . . ?
C67 O19 K3 117.0(8) . . ?
C67 O19 C64 108.6(11) . . ?
C11 C10 K1 127.4(5) . . ?
C11 C10 C18 107.7(9) . . ?
C11 C10 C9 133.7(10) . . ?
C18 C10 K1 82.5(4) . . ?
C18 C10 C9 118.4(8) . . ?
C9 C10 K1 65.8(4) . . ?
O18 C61 H61A 109.7 . . ?
O18 C61 H61B 109.7 . . ?
O18 C61 C60 109.8(6) . . ?
H61A C61 H61B 108.2 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
O18 C62 H62A 109.8 . . ?
O18 C62 H62B 109.8 . . ?
O18 C62 C63 109.2(6) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C59 O17 K3 112.8(4) . . ?
C60 O17 K3 114.5(5) . . ?
C60 O17 C59 113.0(6) . . ?
C34 O4 K1 118.3(6) . . ?
C33 O4 K1 125.7(8) . . ?
C33 O4 C34 108.3(9) . . ?
O14 C54 H54A 110.0 . . ?
O14 C54 H54B 110.0 . . ?
O14 C54 C55 108.2(7) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
C56 O15 K3 114.4(5) . . ?
C55 O15 K3 117.0(5) . . ?
C55 O15 C56 114.4(5) . . ?
C39 O1 K1 107.2(8) . . ?
C28 O1 K1 122.2(9) . . ?
C28 O1 C39 119.4(11) . . ?
C38 O6 K1 121.7(9) . . ?
C37 O6 K1 121.0(8) . . ?
C37 O6 C38 114.5(11) . . ?
C10 C11 H11 125.5 . . ?
C12 C11 C10 108.9(9) . . ?
C12 C11 H11 125.5 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.2(13) . . ?
K2 C27 K1 139.8(3) . . ?
C26 C27 K1 114.2(5) . . ?
C26 C27 K2 102.0(5) . . ?
C26 C27 C19 108.1(8) . . ?
C1 C27 K1 72.0(4) . . ?
C1 C27 K2 70.8(4) . . ?
C1 C27 C26 132.6(9) . . ?
C1 C27 C19 119.2(8) . . ?
C19 C27 K1 88.2(4) . . ?
C19 C27 K2 97.1(4) . . ?
C10 C18 K1 73.5(4) . . ?
C17 C18 K1 128.1(5) . . ?
C17 C18 C10 105.9(8) . . ?
C17 C18 C19 133.5(9) . . ?
C19 C18 K1 72.7(4) . . ?
C19 C18 C10 120.5(8) . . ?
O4 C34 H34A 110.3 . . ?
O4 C34 H34B 110.3 . . ?
O4 C34 C35 106.9(10) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C27 C26 C21 104.8(10) . . ?
C25 C26 C27 135.4(11) . . ?
C25 C26 C21 119.8(9) . . ?
C4 C3 C8 119.1(13) . . ?
C4 C3 C2 134.7(17) . . ?
C2 C3 C8 106.2(12) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(13) . . ?
C25 C24 H24 120.8 . . ?
O19 C64 H64A 109.6 . . ?
O19 C64 H64B 109.6 . . ?
O19 C64 C65 110.1(13) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C22 C21 C26 118.5(11) . . ?
C20 C21 C26 112.6(9) . . ?
C20 C21 C22 128.9(12) . . ?
C15 C14 H14 118.7 . . ?
C15 C14 C13 122.5(14) . . ?
C13 C14 H14 118.7 . . ?
C14 C15 H15 116.8 . . ?
C14 C15 C16 126.3(15) . . ?
C16 C15 H15 116.8 . . ?
C15 C16 H16 122.1 . . ?
C15 C16 C17 115.7(12) . . ?
C17 C16 H16 122.1 . . ?
C18 C17 C16 131.9(10) . . ?
C12 C17 C18 109.4(9) . . ?
C12 C17 C16 118.6(9) . . ?
C11 C12 C17 108.1(9) . . ?
C11 C12 C13 130.6(12) . . ?
C17 C12 C13 121.3(10) . . ?
C14 C13 C12 115.2(12) . . ?
C14 C13 H13 122.4 . . ?
C12 C13 H13 122.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(15) . . ?
C23 C22 H22 119.8 . . ?
C71 O20 K3 127.2(13) . . ?
C71 O20 C68 104.9(15) . . ?
C68 O20 K3 120.7(12) . . ?
O14 C53 H53A 109.9 . . ?
O14 C53 H53B 109.9 . . ?
O14 C53 C52 108.8(10) . . ?
H53A C53 H53B 108.3 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C31 O3 K1 102.5(7) . . ?
C31 O3 C32 102.5(9) . . ?
C32 O3 K1 93.3(7) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.3(15) . . ?
K2 C1 K1 156.9(3) . . ?
C27 C1 K1 80.9(4) . . ?
C27 C1 K2 81.7(4) . . ?
C2 C1 K1 108.5(6) . . ?
C2 C1 K2 94.4(5) . . ?
C2 C1 C27 130.2(9) . . ?
C9 C1 K1 81.5(4) . . ?
C9 C1 K2 94.7(5) . . ?
C9 C1 C27 121.2(8) . . ?
C9 C1 C2 108.6(9) . . ?
C7 C8 C3 121.0(11) . . ?
C7 C8 C9 131.0(14) . . ?
C9 C8 C3 108.0(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(14) . . ?
C22 C23 H23 119.7 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
O15 C56 C57 109.7(5) . . ?
O15 C56 H56A 109.7 . . ?
O15 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
O13 C63 C62 111.7(9) . . ?
O13 C63 H63A 109.3 . . ?
O13 C63 H63B 109.3 . . ?
K1 C19 K2 113.4(2) . . ?
C27 C19 K1 66.5(4) . . ?
C27 C19 K2 59.1(4) . . ?
C18 C19 K1 83.4(4) . . ?
C18 C19 K2 92.2(4) . . ?
C18 C19 C27 119.7(7) . . ?
C18 C19 C20 131.2(9) . . ?
C20 C19 K1 118.7(5) . . ?
C20 C19 K2 113.2(5) . . ?
C20 C19 C27 109.1(8) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 C5 116.9(15) . . ?
C3 C4 H4 121.6 . . ?
O20 C71 H71A 114.2 . . ?
O20 C71 H71B 114.2 . . ?
O20 C71 C70 86.8(15) . . ?
H71A C71 H71B 111.4 . . ?
C70 C71 H71A 114.2 . . ?
C70 C71 H71B 114.2 . . ?
C63 O13 K3 112.6(5) . . ?
C52 O13 K3 115.0(5) . . ?
C52 O13 C63 116.4(8) . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
O17 C59 C58 109.0(6) . . ?
O17 C59 H59A 109.9 . . ?
O17 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
C26 C25 C24 122.1(12) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
O2 C30 H30A 107.6 . . ?
O2 C30 H30B 107.6 . . ?
O2 C30 C31 119.0(14) . . ?
O19 C67 H67A 110.3 . . ?
O19 C67 H67B 110.3 . . ?
O19 C67 C66 107.2(11) . . ?
H67A C67 H67B 108.5 . . ?
C66 C67 H67A 110.3 . . ?
C66 C67 H67B 110.3 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
O15 C55 C54 108.9(6) . . ?
O15 C55 H55A 109.9 . . ?
O15 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
O17 C60 C61 110.0(7) . . ?
O17 C60 H60A 109.7 . . ?
O17 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C35 O5 K1 108.7(7) . . ?
C36 O5 K1 103.8(8) . . ?
C36 O5 C35 109.4(8) . . ?
C21 C20 C19 105.4(8) . . ?
C21 C20 H20 127.3 . . ?
C19 C20 H20 127.3 . . ?
K2 C2 H2 101.7 . . ?
C3 C2 K2 104.8(8) . . ?
C3 C2 C1 109.5(12) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 K2 60.8(5) . . ?
C1 C2 H2 125.2 . . ?
O3 C31 C30 112.0(11) . . ?
O3 C31 H31A 109.2 . . ?
O3 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
H29A C29 H29B 107.1 . . ?
C28 C29 H29A 107.7 . . ?
C28 C29 H29B 107.7 . . ?
O2 C29 H29A 107.7 . . ?
O2 C29 H29B 107.7 . . ?
O2 C29 C28 118.3(13) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
O13 C52 C53 114.0(9) . . ?
O13 C52 H52A 108.8 . . ?
O13 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C64 C65 H65A 111.3 . . ?
C64 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
C66 C65 C64 102.3(14) . . ?
C66 C65 H65A 111.3 . . ?
C66 C65 H65B 111.3 . . ?
O1 C39 H39A 110.0 . . ?
O1 C39 H39B 110.0 . . ?
O1 C39 C38 108.4(11) . . ?
H39A C39 H39B 108.4 . . ?
C38 C39 H39A 110.0 . . ?
C38 C39 H39B 110.0 . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
C65 C66 C67 109.2(11) . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C71 C70 H70A 111.6 . . ?
C71 C70 H70B 111.6 . . ?
C71 C70 C69 100.7(19) . . ?
H70A C70 H70B 109.4 . . ?
C69 C70 H70A 111.6 . . ?
C69 C70 H70B 111.6 . . ?
O6 C38 C39 109.9(13) . . ?
O6 C38 H38A 109.7 . . ?
O6 C38 H38B 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C70 C69 H69A 111.5 . . ?
C70 C69 H69B 111.5 . . ?
H69A C69 H69B 109.3 . . ?
C68 C69 C70 101.3(16) . . ?
C68 C69 H69A 111.5 . . ?
C68 C69 H69B 111.5 . . ?
O1 C28 C29 115.5(13) . . ?
O1 C28 H28A 108.4 . . ?
O1 C28 H28B 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
O6 C37 H37A 110.0 . . ?
O6 C37 H37B 110.0 . . ?
O6 C37 C36 108.3(11) . . ?
H37A C37 H37B 108.4 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
O5 C35 C34 108.8(8) . . ?
O5 C35 H35A 109.9 . . ?
O5 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
K1 C36 H36A 162.0 . . ?
K1 C36 H36B 74.2 . . ?
O5 C36 K1 53.5(6) . . ?
O5 C36 C37 106.5(9) . . ?
O5 C36 H36A 110.4 . . ?
O5 C36 H36B 110.4 . . ?
C37 C36 K1 84.2(7) . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O4 C33 H33A 112.9 . . ?
O4 C33 H33B 112.9 . . ?
O4 C33 C32 94.3(10) . . ?
H33A C33 H33B 110.3 . . ?
C32 C33 H33A 112.9 . . ?
C32 C33 H33B 112.9 . . ?
K1 C32 H32A 156.2 . . ?
K1 C32 H32B 58.3 . . ?
O3 C32 K1 62.7(6) . . ?
O3 C32 C33 105.0(9) . . ?
O3 C32 H32A 110.7 . . ?
O3 C32 H32B 110.7 . . ?
C33 C32 K1 92.9(8) . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
K1 C9 K2 127.9(3) . . ?
C10 C9 K1 89.0(5) . . ?
C10 C9 K2 96.6(5) . . ?
C1 C9 K1 72.1(4) . . ?
C1 C9 K2 60.7(4) . . ?
C1 C9 C10 120.9(8) . . ?
C1 C9 C8 107.8(12) . . ?
C8 C9 K1 110.0(6) . . ?
C8 C9 K2 104.5(7) . . ?
C8 C9 C10 131.2(12) . . ?
C5 C6 C7 122.5(15) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C51 O7 K2 112.0(9) . . ?
C40 O7 K2 110.4(9) . . ?
C40 O7 C51 108.4(11) . . ?
H41A C41 H41B 108.6 . . ?
O8 C41 H41A 110.4 . . ?
O8 C41 H41B 110.4 . . ?
O8 C41 C40 106.6(12) . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C41 O8 K2 125.6(7) . . ?
C41 O8 C42 106.9(10) . . ?
C42 O8 K2 120.0(7) . . ?
O7 C51 H51A 110.6 . . ?
O7 C51 H51B 110.6 . . ?
O7 C51 C50 105.8(11) . . ?
H51A C51 H51B 108.7 . . ?
C50 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H45A C45 H45B 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
O10 C45 C44 110.7(15) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 O9 110.6(13) . . ?
H44A C44 H44B 108.1 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
C44 O9 K2 106.8(8) . . ?
C43 O9 K2 105.2(8) . . ?
C43 O9 C44 114.6(11) . . ?
O8 C42 H42A 110.5 . . ?
O8 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 O8 106.0(11) . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C45 O10 K2 119.2(9) . . ?
C46 O10 K2 118.1(9) . . ?
C46 O10 C45 120.5(13) . . ?
O9 C43 C42 113.1(13) . . ?
O9 C43 H43A 109.0 . . ?
O9 C43 H43B 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C51 C50 H50A 104.2 . . ?
C51 C50 H50B 104.2 . . ?
H50A C50 H50B 105.5 . . ?
O12 C50 C51 132.0(12) . . ?
O12 C50 H50A 104.2 . . ?
O12 C50 H50B 104.2 . . ?
C49 O12 C50 127.5(14) . . ?
C30 O2 K1 120.9(9) . . ?
C30 O2 C29 116.3(12) . . ?
C29 O2 K1 122.7(9) . . ?
C48 O11 K2 115.1(10) . . ?
C48 O11 C47 101.7(11) . . ?
C47 O11 K2 101.3(7) . . ?
O20 C68 C69 98.3(15) . . ?
O20 C68 H68A 112.1 . . ?
O20 C68 H68B 112.1 . . ?
C69 C68 H68A 112.1 . . ?
C69 C68 H68B 112.1 . . ?
H68A C68 H68B 109.8 . . ?
O11 C48 H48A 109.8 . . ?
O11 C48 H48B 109.8 . . ?
O11 C48 C49 109.4(12) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
O7 C40 C41 117.7(13) . . ?
O7 C40 H40A 107.9 . . ?
O7 C40 H40B 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C41 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
O11 C47 H47A 111.7 . . ?
O11 C47 H47B 111.7 . . ?
O11 C47 C46 100.3(10) . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47A 111.7 . . ?
C46 C47 H47B 111.7 . . ?
O12 C49 C48 133.4(14) . . ?
O12 C49 H49A 103.9 . . ?
O12 C49 H49B 103.9 . . ?
C48 C49 H49A 103.9 . . ?
C48 C49 H49B 103.9 . . ?
H49A C49 H49B 105.4 . . ?
O10 C46 C47 104.8(12) . . ?
O10 C46 H46A 110.8 . . ?
O10 C46 H46B 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C34X O4X K1 106.7(9) . . ?
C33X O4X K1 116.8(10) . . ?
C33X O4X C34X 106.9(13) . . ?
C39X O1X K1 103.4(13) . . ?
C39X O1X C28X 122.2(15) . . ?
C28X O1X K1 99.9(11) . . ?
C38X O6X K1 123.6(12) . . ?
C37X O6X K1 120.7(10) . . ?
C37X O6X C38X 109.5(14) . . ?
O4X C34X H34C 108.0 . . ?
O4X C34X H34D 108.0 . . ?
O4X C34X C35X 117.1(14) . . ?
H34C C34X H34D 107.3 . . ?
C35X C34X H34C 108.0 . . ?
C35X C34X H34D 108.0 . . ?
C31X O3X K1 136.1(12) . . ?
C31X O3X C32X 109.3(13) . . ?
C32X O3X K1 114.2(8) . . ?
H30C C30X H30D 106.5 . . ?
C31X C30X H30C 106.5 . . ?
C31X C30X H30D 106.5 . . ?
O2X C30X H30C 106.5 . . ?
O2X C30X H30D 106.5 . . ?
O2X C30X C31X 123.2(16) . . ?
C35X O5X K1 105.0(9) . . ?
C36X O5X K1 103.4(9) . . ?
C36X O5X C35X 109.3(11) . . ?
O3X C31X C30X 105.5(15) . . ?
O3X C31X H31C 110.6 . . ?
O3X C31X H31D 110.6 . . ?
C30X C31X H31C 110.6 . . ?
C30X C31X H31D 110.6 . . ?
H31C C31X H31D 108.8 . . ?
K1 C29X H29C 71.5 . . ?
K1 C29X H29D 165.8 . . ?
H29C C29X H29D 107.9 . . ?
C28X C29X K1 83.8(10) . . ?
C28X C29X H29C 109.2 . . ?
C28X C29X H29D 109.2 . . ?
O2X C29X K1 59.1(9) . . ?
O2X C29X H29C 109.2 . . ?
O2X C29X H29D 109.2 . . ?
O2X C29X C28X 111.9(16) . . ?
O1X C39X H39C 109.5 . . ?
O1X C39X H39D 109.5 . . ?
O1X C39X C38X 110.6(18) . . ?
H39C C39X H39D 108.1 . . ?
C38X C39X H39C 109.5 . . ?
C38X C39X H39D 109.5 . . ?
O6X C38X H38C 109.6 . . ?
O6X C38X H38D 109.6 . . ?
C39X C38X O6X 110.4(18) . . ?
C39X C38X H38C 109.6 . . ?
C39X C38X H38D 109.6 . . ?
H38C C38X H38D 108.1 . . ?
O1X C28X C29X 125.7(16) . . ?
O1X C28X H28C 105.9 . . ?
O1X C28X H28D 105.9 . . ?
C29X C28X H28C 105.9 . . ?
C29X C28X H28D 105.9 . . ?
H28C C28X H28D 106.2 . . ?
O6X C37X H37C 111.0 . . ?
O6X C37X H37D 111.0 . . ?
O6X C37X C36X 103.8(14) . . ?
H37C C37X H37D 109.0 . . ?
C36X C37X H37C 111.0 . . ?
C36X C37X H37D 111.0 . . ?
K1 C35X H35C 70.3 . . ?
K1 C35X H35D 155.6 . . ?
C34X C35X K1 91.7(10) . . ?
C34X C35X H35C 110.6 . . ?
C34X C35X H35D 110.6 . . ?
O5X C35X K1 51.4(7) . . ?
O5X C35X C34X 105.5(12) . . ?
O5X C35X H35C 110.6 . . ?
O5X C35X H35D 110.6 . . ?
H35C C35X H35D 108.8 . . ?
K1 C36X H36C 158.5 . . ?
K1 C36X H36D 71.4 . . ?
O5X C36X K1 52.8(7) . . ?
O5X C36X C37X 107.2(11) . . ?
O5X C36X H36C 110.3 . . ?
O5X C36X H36D 110.3 . . ?
C37X C36X K1 89.0(10) . . ?
C37X C36X H36C 110.3 . . ?
C37X C36X H36D 110.3 . . ?
H36C C36X H36D 108.5 . . ?
O4X C33X H33C 111.1 . . ?
O4X C33X H33D 111.1 . . ?
O4X C33X C32X 103.3(13) . . ?
H33C C33X H33D 109.1 . . ?
C32X C33X H33C 111.1 . . ?
C32X C33X H33D 111.1 . . ?
O3X C32X C33X 122.9(12) . . ?
O3X C32X H32C 106.6 . . ?
O3X C32X H32D 106.6 . . ?
C33X C32X H32C 106.6 . . ?
C33X C32X H32D 106.6 . . ?
H32C C32X H32D 106.6 . . ?
C30X O2X K1 113.3(11) . . ?
C30X O2X C29X 121.2(16) . . ?
C29X O2X K1 97.9(11) . . ?
C49X O12X K2 124.8(14) . . ?
C50X O12X K2 114.1(15) . . ?
C50X O12X C49X 101.3(16) . . ?
H51C C51X H51D 110.4 . . ?
O7X C51X H51C 113.0 . . ?
O7X C51X H51D 113.0 . . ?
O7X C51X C50X 93.7(17) . . ?
C50X C51X H51C 113.0 . . ?
C50X C51X H51D 113.0 . . ?
C51X O7X K2 130.7(13) . . ?
C51X O7X C40X 104.6(15) . . ?
C40X O7X K2 114.6(12) . . ?
O12X C49X H49C 111.1 . . ?
O12X C49X H49D 111.1 . . ?
O12X C49X C48X 104(2) . . ?
H49C C49X H49D 109.0 . . ?
C48X C49X H49C 111.1 . . ?
C48X C49X H49D 111.1 . . ?
H43C C43X H43D 107.9 . . ?
C42X C43X H43C 109.2 . . ?
C42X C43X H43D 109.2 . . ?
C42X C43X O9X 112.0(18) . . ?
O9X C43X H43C 109.2 . . ?
O9X C43X H43D 109.2 . . ?
C43X C42X H42C 109.0 . . ?
C43X C42X H42D 109.0 . . ?
C43X C42X O8X 112.8(18) . . ?
H42C C42X H42D 107.8 . . ?
O8X C42X H42C 109.0 . . ?
O8X C42X H42D 109.0 . . ?
C42X O8X K2 113.4(12) . . ?
C41X O8X K2 94.2(15) . . ?
C41X O8X C42X 146(2) . . ?
O7X C40X H40C 109.7 . . ?
O7X C40X H40D 109.7 . . ?
H40C C40X H40D 108.2 . . ?
C41X C40X O7X 110(2) . . ?
C41X C40X H40C 109.7 . . ?
C41X C40X H40D 109.7 . . ?
C43X O9X K2 103.4(11) . . ?
C44X O9X K2 101.6(12) . . ?
C44X O9X C43X 117.6(16) . . ?
K2 C41X H41C 158.6 . . ?
K2 C41X H41D 61.3 . . ?
O8X C41X K2 63.4(14) . . ?
O8X C41X C40X 118.1(19) . . ?
O8X C41X H41C 107.8 . . ?
O8X C41X H41D 107.8 . . ?
C40X C41X K2 93.2(16) . . ?
C40X C41X H41C 107.8 . . ?
C40X C41X H41D 107.8 . . ?
H41C C41X H41D 107.1 . . ?
K2 C48X H48C 82.0 . . ?
K2 C48X H48D 167.4 . . ?
C49X C48X K2 84.2(15) . . ?
C49X C48X H48C 103.6 . . ?
C49X C48X H48D 103.6 . . ?
H48C C48X H48D 105.3 . . ?
O11X C48X K2 64.3(11) . . ?
O11X C48X C49X 134(2) . . ?
O11X C48X H48C 103.6 . . ?
O11X C48X H48D 103.6 . . ?
C48X O11X K2 92.1(13) . . ?
C47X O11X K2 92.0(13) . . ?
C47X O11X C48X 117.3(17) . . ?
C46X O10X K2 117.6(14) . . ?
C46X O10X C45X 111.8(18) . . ?
C45X O10X K2 127.9(14) . . ?
K2 C46X H46C 121.5 . . ?
K2 C46X H46D 128.3 . . ?
O10X C46X H46C 107.9 . . ?
O10X C46X H46D 107.9 . . ?
O10X C46X C47X 118(2) . . ?
H46C C46X H46D 107.2 . . ?
C47X C46X K2 74.3(13) . . ?
C47X C46X H46C 107.9 . . ?
C47X C46X H46D 107.9 . . ?
K2 C50X H50C 76.1 . . ?
K2 C50X H50D 150.9 . . ?
O12X C50X K2 45.5(11) . . ?
O12X C50X C51X 112.9(16) . . ?
O12X C50X H50C 109.0 . . ?
O12X C50X H50D 109.0 . . ?
C51X C50X K2 96.2(12) . . ?
C51X C50X H50C 109.0 . . ?
C51X C50X H50D 109.0 . . ?
H50C C50X H50D 107.8 . . ?
O10X C45X H45C 110.3 . . ?
O10X C45X H45D 110.3 . . ?
O10X C45X C44X 107.0(18) . . ?
H45C C45X H45D 108.6 . . ?
C44X C45X H45C 110.3 . . ?
C44X C45X H45D 110.3 . . ?
K2 C47X H47C 172.4 . . ?
K2 C47X H47D 72.1 . . ?
O11X C47X K2 65.2(12) . . ?
O11X C47X C46X 115.4(16) . . ?
O11X C47X H47C 108.4 . . ?
O11X C47X H47D 108.4 . . ?
C46X C47X K2 78.6(12) . . ?
C46X C47X H47C 108.4 . . ?
C46X C47X H47D 108.4 . . ?
H47C C47X H47D 107.5 . . ?
O9X C44X C45X 117.6(19) . . ?
O9X C44X H44C 107.9 . . ?
O9X C44X H44D 107.9 . . ?
C45X C44X H44C 107.9 . . ?
C45X C44X H44D 107.9 . . ?
H44C C44X H44D 107.2 . . ?
C68X O20X K3 127.3(9) . . ?
C68X O20X C71X 105.3(11) . . ?
C71X O20X K3 102.3(8) . . ?
O20X C68X H68C 110.5 . . ?
O20X C68X H68D 110.5 . . ?
O20X C68X C69X 106.3(11) . . ?
H68C C68X H68D 108.7 . . ?
C69X C68X H68C 110.5 . . ?
C69X C68X H68D 110.5 . . ?
C68X C69X H69C 111.1 . . ?
C68X C69X H69D 111.1 . . ?
H69C C69X H69D 109.1 . . ?
C70X C69X C68X 103.3(11) . . ?
C70X C69X H69C 111.1 . . ?
C70X C69X H69D 111.1 . . ?
C69X C70X H70C 110.3 . . ?
C69X C70X H70D 110.3 . . ?
H70C C70X H70D 108.5 . . ?
C71X C70X C69X 107.3(13) . . ?
C71X C70X H70C 110.3 . . ?
C71X C70X H70D 110.3 . . ?
O20X C71X H71C 111.4 . . ?
O20X C71X H71D 111.4 . . ?
C70X C71X O20X 102.0(12) . . ?
C70X C71X H71C 111.4 . . ?
C70X C71X H71D 111.4 . . ?
H71C C71X H71D 109.2 . . ?
C57X O16X K3 123(3) . . ?
C58X O16X K3 105(2) . . ?
C58X O16X C57X 108(3) . . ?
C61X O18X K3 98.4(19) . . ?
C62X O18X K3 118(2) . . ?
C62X O18X C61X 111(2) . . ?
C54X O14X K3 101(2) . . ?
C54X O14X C53X 125(3) . . ?
C53X O14X K3 107(3) . . ?
O16X C57X H57C 111.3 . . ?
O16X C57X H57D 111.3 . . ?
O16X C57X C56X 102(3) . . ?
H57C C57X H57D 109.2 . . ?
C56X C57X H57C 111.3 . . ?
C56X C57X H57D 111.3 . . ?
K3 C58X H58C 91.8 . . ?
K3 C58X H58D 156.3 . . ?
O16X C58X K3 50(2) . . ?
O16X C58X H58C 108.8 . . ?
O16X C58X H58D 108.8 . . ?
O16X C58X C59X 114(3) . . ?
H58C C58X H58D 107.7 . . ?
C59X C58X K3 76.1(18) . . ?
C59X C58X H58C 108.8 . . ?
C59X C58X H58D 108.8 . . ?
K3 C61X H61C 165.6 . . ?
K3 C61X H61D 81.6 . . ?
O18X C61X K3 56.4(15) . . ?
O18X C61X H61C 109.5 . . ?
O18X C61X H61D 109.5 . . ?
O18X C61X C60X 111(3) . . ?
H61C C61X H61D 108.1 . . ?
C60X C61X K3 75.9(17) . . ?
C60X C61X H61C 109.5 . . ?
C60X C61X H61D 109.5 . . ?
O18X C62X H62C 111.9 . . ?
O18X C62X H62D 111.9 . . ?
O18X C62X C63X 100(3) . . ?
H62C C62X H62D 109.6 . . ?
C63X C62X H62C 111.9 . . ?
C63X C62X H62D 111.9 . . ?
C59X O17X K3 118.9(17) . . ?
C60X O17X K3 127(2) . . ?
C60X O17X C59X 111(2) . . ?
O14X C54X H54C 108.7 . . ?
O14X C54X H54D 108.7 . . ?
O14X C54X C55X 114(3) . . ?
H54C C54X H54D 107.6 . . ?
C55X C54X H54C 108.7 . . ?
C55X C54X H54D 108.7 . . ?
C56X O15X K3 121(3) . . ?
C56X O15X C55X 110(3) . . ?
C55X O15X K3 114(3) . . ?
O14X C53X H53C 110.7 . . ?
O14X C53X H53D 110.7 . . ?
O14X C53X C52X 105(3) . . ?
H53C C53X H53D 108.8 . . ?
C52X C53X H53C 110.7 . . ?
C52X C53X H53D 110.7 . . ?
C57X C56X H56C 110.6 . . ?
C57X C56X H56D 110.6 . . ?
O15X C56X C57X 106(3) . . ?
O15X C56X H56C 110.6 . . ?
O15X C56X H56D 110.6 . . ?
H56C C56X H56D 108.8 . . ?
C62X C63X H63C 110.3 . . ?
C62X C63X H63D 110.3 . . ?
H63C C63X H63D 108.6 . . ?
O13X C63X C62X 107(3) . . ?
O13X C63X H63C 110.3 . . ?
O13X C63X H63D 110.3 . . ?
C63X O13X K3 105(2) . . ?
C63X O13X C52X 116(2) . . ?
C52X O13X K3 115(2) . . ?
K3 C59X H59C 104.4 . . ?
K3 C59X H59D 141.7 . . ?
C58X C59X K3 77.3(17) . . ?
C58X C59X H59C 109.5 . . ?
C58X C59X H59D 109.5 . . ?
O17X C59X C58X 111(3) . . ?
O17X C59X H59C 109.5 . . ?
O17X C59X H59D 109.5 . . ?
H59C C59X H59D 108.1 . . ?
C54X C55X H55C 108.3 . . ?
C54X C55X H55D 108.3 . . ?
O15X C55X C54X 116(3) . . ?
O15X C55X H55C 108.3 . . ?
O15X C55X H55D 108.3 . . ?
H55C C55X H55D 107.4 . . ?
K3 C60X H60C 138.1 . . ?
K3 C60X H60D 106.1 . . ?
C61X C60X K3 78.9(18) . . ?
C61X C60X H60C 110.0 . . ?
C61X C60X H60D 110.0 . . ?
O17X C60X C61X 108(3) . . ?
O17X C60X H60C 110.0 . . ?
O17X C60X H60D 110.0 . . ?
H60C C60X H60D 108.4 . . ?
C53X C52X H52C 109.1 . . ?
C53X C52X H52D 109.1 . . ?
O13X C52X C53X 113(3) . . ?
O13X C52X H52C 109.1 . . ?
O13X C52X H52D 109.1 . . ?
H52C C52X H52D 107.8 . . ?
H64C C64X H64D 109.9 . . ?
O19X C64X H64C 112.4 . . ?
O19X C64X H64D 112.4 . . ?
O19X C64X C65X 96.9(11) . . ?
C65X C64X H64C 112.4 . . ?
C65X C64X H64D 112.4 . . ?
C64X O19X K3 122.1(8) . . ?
C64X O19X C67X 110.8(10) . . ?
C67X O19X K3 119.2(8) . . ?
O19X C67X H67C 110.8 . . ?
O19X C67X H67D 110.8 . . ?
O19X C67X C66X 105.0(12) . . ?
H67C C67X H67D 108.8 . . ?
C66X C67X H67C 110.8 . . ?
C66X C67X H67D 110.8 . . ?
C64X C65X H65C 110.7 . . ?
C64X C65X H65D 110.7 . . ?
C64X C65X C66X 105.1(12) . . ?
H65C C65X H65D 108.8 . . ?
C66X C65X H65C 110.7 . . ?
C66X C65X H65D 110.7 . . ?
C67X C66X C65X 100.6(14) . . ?
C67X C66X H66C 111.7 . . ?
C67X C66X H66D 111.7 . . ?
C65X C66X H66C 111.7 . . ?
C65X C66X H66D 111.7 . . ?
H66C C66X H66D 109.4 . . ?
C20X C19X K1 125.6(7) . . ?
C20X C19X C27X 107.2(12) . . ?
C20X C19X C18X 136.4(13) . . ?
C27X C19X K1 78.7(6) . . ?
C18X C19X K1 68.3(6) . . ?
C18X C19X C27X 116.3(10) . . ?
C19X C20X H20X 125.7 . . ?
C21X C20X C19X 108.6(12) . . ?
C21X C20X H20X 125.7 . . ?
C13X C14X H14X 117.6 . . ?
C15X C14X H14X 117.6 . . ?
C15X C14X C13X 125(2) . . ?
K1 C9X K2 139.8(6) . . ?
C8X C9X K1 108.8(10) . . ?
C8X C9X K2 109.0(10) . . ?
C10X C9X K1 74.6(9) . . ?
C10X C9X K2 69.2(8) . . ?
C10X C9X C8X 135.0(18) . . ?
C10X C9X C1X 119.4(13) . . ?
C1X C9X K1 84.1(8) . . ?
C1X C9X K2 98.7(8) . . ?
C1X C9X C8X 105.5(16) . . ?
C19X C27X K1 77.0(6) . . ?
C26X C27X K1 127.3(7) . . ?
C26X C27X C19X 106.4(11) . . ?
C26X C27X C1X 133.6(13) . . ?
C1X C27X K1 68.5(7) . . ?
C1X C27X C19X 120.0(11) . . ?
C3X C8X C9X 105.6(18) . . ?
C7X C8X C9X 133(2) . . ?
C7X C8X C3X 121.0(15) . . ?
C13X C12X C17X 121.2(17) . . ?
C11X C12X C17X 106.5(16) . . ?
C11X C12X C13X 132(2) . . ?
C5X C6X H6X 120.3 . . ?
C5X C6X C7X 119(2) . . ?
C7X C6X H6X 120.3 . . ?
C4X C3X C8X 123.5(17) . . ?
C2X C3X C8X 113.7(16) . . ?
C2X C3X C4X 122.7(19) . . ?
C22X C23X H23X 120.0 . . ?
C24X C23X H23X 120.0 . . ?
C24X C23X C22X 120.1(18) . . ?
C23X C22X H22X 122.2 . . ?
C23X C22X C21X 115.7(18) . . ?
C21X C22X H22X 122.2 . . ?
C20X C21X C22X 127.3(16) . . ?
C20X C21X C26X 109.4(14) . . ?
C26X C21X C22X 123.3(14) . . ?
C27X C26X C25X 134.9(14) . . ?
C21X C26X C27X 108.3(12) . . ?
C21X C26X C25X 116.5(13) . . ?
C26X C25X H25X 121.8 . . ?
C24X C25X C26X 116.4(16) . . ?
C24X C25X H25X 121.8 . . ?
C23X C24X C25X 127.0(19) . . ?
C23X C24X H24X 116.5 . . ?
C25X C24X H24X 116.5 . . ?
C3X C4X H4X 122.6 . . ?
C5X C4X C3X 115(2) . . ?
C5X C4X H4X 122.6 . . ?
C17X C16X H16X 121.5 . . ?
C15X C16X H16X 121.5 . . ?
C15X C16X C17X 117.0(19) . . ?
K2 C10X K1 155.6(5) . . ?
C9X C10X K1 78.9(9) . . ?
C9X C10X K2 84.2(9) . . ?
C9X C10X C11X 132.0(14) . . ?
C9X C10X C18X 121.3(14) . . ?
C11X C10X K1 111.5(9) . . ?
C11X C10X K2 92.9(8) . . ?
C18X C10X K1 85.4(7) . . ?
C18X C10X K2 88.5(8) . . ?
C18X C10X C11X 106.4(12) . . ?
C12X C17X C18X 108.3(15) . . ?
C16X C17X C12X 121.1(14) . . ?
C16X C17X C18X 130.6(16) . . ?
C6X C5X H5X 118.5 . . ?
C4X C5X C6X 123(2) . . ?
C4X C5X H5X 118.5 . . ?
C9X C1X K1 69.9(8) . . ?
C9X C1X C27X 120.4(12) . . ?
C9X C1X C2X 112.1(14) . . ?
C27X C1X K1 86.9(7) . . ?
C2X C1X K1 115.7(7) . . ?
C2X C1X C27X 127.3(15) . . ?
C14X C13X C12X 114.1(19) . . ?
C14X C13X H13X 122.9 . . ?
C12X C13X H13X 122.9 . . ?
C8X C7X C6X 117(2) . . ?
C8X C7X H7X 121.5 . . ?
C6X C7X H7X 121.5 . . ?
C3X C2X C1X 103.0(15) . . ?
C3X C2X H2X 128.5 . . ?
C1X C2X H2X 128.5 . . ?
K2 C11X H11X 100.9 . . ?
C12X C11X K2 105.0(12) . . ?
C12X C11X C10X 110.2(15) . . ?
C12X C11X H11X 124.9 . . ?
C10X C11X K2 61.6(7) . . ?
C10X C11X H11X 124.9 . . ?
K2 C18X K1 128.7(4) . . ?
C19X C18X K1 87.0(7) . . ?
C19X C18X K2 98.6(7) . . ?
C10X C18X K1 68.8(7) . . ?
C10X C18X K2 65.4(7) . . ?
C10X C18X C19X 122.4(11) . . ?
C10X C18X C17X 107.9(14) . . ?
C17X C18X K1 112.3(8) . . ?
C17X C18X K2 102.7(8) . . ?
C17X C18X C19X 129.7(14) . . ?
C14X C15X C16X 122(2) . . ?
C14X C15X H15X 119.2 . . ?
C16X C15X H15X 119.2 . . ?

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
K3 O16 C57 C56 -49.6(7) . . . . ?
K3 O16 C58 C59 51.1(8) . . . . ?
K3 O18 C61 C60 -49.1(7) . . . . ?
K3 O18 C62 C63 39.0(9) . . . . ?
K3 O14 C54 C55 48.6(8) . . . . ?
K3 O14 C53 C52 -52.5(11) . . . . ?
K3 O19 C64 C65 -150(2) . . . . ?
K3 O19 C67 C66 163.7(9) . . . . ?
K3 O17 C59 C58 49.2(7) . . . . ?
K3 O17 C60 C61 -46.6(8) . . . . ?
K3 O15 C56 C57 -47.5(8) . . . . ?
K3 O15 C55 C54 48.7(9) . . . . ?
K3 O20 C71 C70 -144.9(18) . . . . ?
K3 O20 C68 C69 164(2) . . . . ?
K3 O13 C52 C53 -40.0(13) . . . . ?
K3 O20X C68X C69X 152.8(12) . . . . ?
K3 O20X C71X C70X -175.1(13) . . . . ?
K3 O16X C57X C56X -57(4) . . . . ?
K3 O16X C58X C59X 45(4) . . . . ?
K3 O18X C61X C60X -56(3) . . . . ?
K3 O18X C62X C63X 58(4) . . . . ?
K3 O14X C54X C55X 42(4) . . . . ?
K3 O14X C53X C52X -61(4) . . . . ?
K3 C58X C59X O17X -20(3) . . . . ?
K3 C61X C60X O17X 17(2) . . . . ?
K3 O17X C59X C58X 32(4) . . . . ?
K3 O17X C60X C61X -31(4) . . . . ?
K3 O15X C56X C57X -42(4) . . . . ?
K3 O15X C55X C54X 58(5) . . . . ?
K3 O13X C52X C53X -51(4) . . . . ?
K3 O19X C67X C66X 172.5(17) . . . . ?
K1 C10 C11 C12 -93.6(9) . . . . ?
K1 C10 C18 C17 125.8(5) . . . . ?
K1 C10 C18 C19 -57.7(6) . . . . ?
K1 C10 C9 K2 128.0(4) . . . . ?
K1 C10 C9 C1 68.4(7) . . . . ?
K1 C10 C9 C8 -116.1(10) . . . . ?
K1 O4 C34 C35 31.0(11) . . . . ?
K1 O4 C33 C32 -36.4(10) . . . . ?
K1 O1 C39 C38 64.9(11) . . . . ?
K1 O1 C28 C29 -6.9(19) . . . . ?
K1 O6 C38 C39 21.3(14) . . . . ?
K1 O6 C37 C36 -23.9(11) . . . . ?
K1 C27 C26 C21 96.3(7) . . . . ?
K1 C27 C26 C25 -84.1(12) . . . . ?
K1 C27 C1 K2 -164.7(3) . . . . ?
K1 C27 C1 C2 106.6(9) . . . . ?
K1 C27 C1 C9 -74.2(6) . . . . ?
K1 C27 C19 K2 140.0(3) . . . . ?
K1 C27 C19 C18 66.9(6) . . . . ?
K1 C27 C19 C20 -113.8(5) . . . . ?
K1 C18 C17 C16 -101.4(11) . . . . ?
K1 C18 C17 C12 82.7(8) . . . . ?
K1 C18 C19 K2 -113.3(2) . . . . ?
K1 C18 C19 C27 -58.1(6) . . . . ?
K1 C18 C19 C20 122.7(8) . . . . ?
K1 O3 C31 C30 57.6(12) . . . . ?
K1 O3 C32 C33 -85.5(10) . . . . ?
K1 C1 C2 K2 176.6(6) . . . . ?
K1 C1 C2 C3 -87.0(9) . . . . ?
K1 C1 C9 K2 -157.1(3) . . . . ?
K1 C1 C9 C10 -77.6(7) . . . . ?
K1 C1 C9 C8 105.9(6) . . . . ?
K1 C19 C20 C21 -74.8(8) . . . . ?
K1 O5 C35 C34 69.3(11) . . . . ?
K1 O5 C36 C37 -69.5(11) . . . . ?
K1 O4X C34X C35X 10.4(16) . . . . ?
K1 O4X C33X C32X 43.8(16) . . . . ?
K1 O1X C39X C38X 64.8(19) . . . . ?
K1 O1X C28X C29X -18(2) . . . . ?
K1 O6X C38X C39X 26.5(18) . . . . ?
K1 O6X C37X C36X -26.9(16) . . . . ?
K1 O3X C31X C30X -3(2) . . . . ?
K1 O3X C32X C33X -43.5(17) . . . . ?
K1 O5X C35X C34X 79.4(14) . . . . ?
K1 O5X C36X C37X -75.1(13) . . . . ?
K1 C29X C28X O1X 16(2) . . . . ?
K1 C29X O2X C30X 123.4(18) . . . . ?
K1 C19X C20X C21X 91.1(12) . . . . ?
K1 C19X C27X C26X -125.5(7) . . . . ?
K1 C19X C27X C1X 55.4(9) . . . . ?
K1 C19X C18X K2 -128.7(5) . . . . ?
K1 C19X C18X C10X -62.5(10) . . . . ?
K1 C19X C18X C17X 116.7(13) . . . . ?
K1 C9X C8X C3X -90.4(14) . . . . ?
K1 C9X C8X C7X 90(2) . . . . ?
K1 C9X C10X K2 162.3(4) . . . . ?
K1 C9X C10X C11X -109.1(16) . . . . ?
K1 C9X C10X C18X 77.6(12) . . . . ?
K1 C9X C1X C27X -73.6(10) . . . . ?
K1 C9X C1X C2X 110.4(9) . . . . ?
K1 C27X C26X C21X -86.2(12) . . . . ?
K1 C27X C26X C25X 99.4(16) . . . . ?
K1 C27X C1X C9X 64.5(11) . . . . ?
K1 C27X C1X C2X -120.2(11) . . . . ?
K1 C10X C11X K2 -179.2(9) . . . . ?
K1 C10X C11X C12X 84.2(14) . . . . ?
K1 C10X C18X K2 156.3(5) . . . . ?
K1 C10X C18X C19X 71.8(11) . . . . ?
K1 C10X C18X C17X -107.6(9) . . . . ?
K1 C1X C2X C3X 75.0(11) . . . . ?
K2 C27 C26 C21 -101.6(6) . . . . ?
K2 C27 C26 C25 78.0(11) . . . . ?
K2 C27 C1 K1 164.7(3) . . . . ?
K2 C27 C1 C2 -88.7(9) . . . . ?
K2 C27 C1 C9 90.5(7) . . . . ?
K2 C27 C19 K1 -140.0(3) . . . . ?
K2 C27 C19 C18 -73.1(7) . . . . ?
K2 C27 C19 C20 106.2(5) . . . . ?
K2 C1 C2 C3 96.4(9) . . . . ?
K2 C1 C9 K1 157.1(3) . . . . ?
K2 C1 C9 C10 79.5(7) . . . . ?
K2 C1 C9 C8 -97.0(6) . . . . ?
K2 C19 C20 C21 61.9(7) . . . . ?
K2 O7 C51 C50 -47.4(13) . . . . ?
K2 O7 C40 C41 50.3(16) . . . . ?
K2 O8 C42 C43 -25.3(16) . . . . ?
K2 O9 C43 C42 -67.4(14) . . . . ?
K2 O10 C46 C47 -34.9(13) . . . . ?
K2 O11 C48 C49 58.3(16) . . . . ?
K2 O11 C47 C46 -77.7(9) . . . . ?
K2 O12X C49X C48X -32(2) . . . . ?
K2 O12X C50X C51X 75(2) . . . . ?
K2 O7X C40X C41X 9(2) . . . . ?
K2 O8X C41X C40X -79(2) . . . . ?
K2 O9X C44X C45X 60(2) . . . . ?
K2 C48X O11X C47X 93.4(18) . . . . ?
K2 O11X C47X C46X -63(2) . . . . ?
K2 O10X C46X C47X 5(3) . . . . ?
K2 O10X C45X C44X -11(3) . . . . ?
K2 C46X C47X O11X 55.3(19) . . . . ?
K2 C9X C8X C3X 103.7(13) . . . . ?
K2 C9X C8X C7X -76(2) . . . . ?
K2 C9X C10X K1 -162.3(4) . . . . ?
K2 C9X C10X C11X 88.7(16) . . . . ?
K2 C9X C10X C18X -84.7(12) . . . . ?
K2 C9X C1X K1 139.6(6) . . . . ?
K2 C9X C1X C27X 65.9(11) . . . . ?
K2 C9X C1X C2X -110.0(9) . . . . ?
K2 C10X C11X C12X -96.6(13) . . . . ?
K2 C10X C18X K1 -156.3(5) . . . . ?
K2 C10X C18X C19X -84.6(11) . . . . ?
K2 C10X C18X C17X 96.1(9) . . . . ?
O16 C57 C56 O15 66.8(9) . . . . ?
O16 C58 C59 O17 -68.7(8) . . . . ?
O18 C61 C60 O17 64.2(8) . . . . ?
O18 C62 C63 O13 -63.4(10) . . . . ?
O14 C54 C55 O15 -63.7(10) . . . . ?
O14 C53 C52 O13 64.3(14) . . . . ?
C57 O16 C58 C59 179.0(7) . . . . ?
C58 O16 C57 C56 -178.8(7) . . . . ?
O19 C64 C65 C66 -15(3) . . . . ?
O19 C67 C66 C65 -11(2) . . . . ?
C10 C11 C12 C17 0.4(9) . . . . ?
C10 C11 C12 C13 178.0(10) . . . . ?
C10 C18 C17 C16 177.3(9) . . . . ?
C10 C18 C17 C12 1.4(8) . . . . ?
C10 C18 C19 K1 58.1(6) . . . . ?
C10 C18 C19 K2 -55.3(6) . . . . ?
C10 C18 C19 C27 0.0(10) . . . . ?
C10 C18 C19 C20 -179.2(7) . . . . ?
C61 O18 C62 C63 174.5(8) . . . . ?
C62 O18 C61 C60 175.8(6) . . . . ?
C62 C63 O13 K3 54.8(9) . . . . ?
C62 C63 O13 C52 -169.3(8) . . . . ?
O4 C34 C35 O5 -67.2(13) . . . . ?
O4 C33 C32 K1 24.2(7) . . . . ?
O4 C33 C32 O3 86.7(12) . . . . ?
C54 O14 C53 C52 178.7(9) . . . . ?
O1 C39 C38 O6 -58.6(14) . . . . ?
O6 C37 C36 K1 16.0(8) . . . . ?
O6 C37 C36 O5 65.1(14) . . . . ?
C11 C10 C18 K1 -127.0(5) . . . . ?
C11 C10 C18 C17 -1.1(8) . . . . ?
C11 C10 C18 C19 175.4(6) . . . . ?
C11 C10 C9 K1 119.4(8) . . . . ?
C11 C10 C9 K2 -112.6(8) . . . . ?
C11 C10 C9 C1 -172.2(8) . . . . ?
C11 C10 C9 C8 3.3(15) . . . . ?
C11 C12 C13 C14 175.7(12) . . . . ?
C27 C26 C21 C22 -179.7(9) . . . . ?
C27 C26 C21 C20 -1.2(9) . . . . ?
C27 C26 C25 C24 -179.2(10) . . . . ?
C27 C1 C2 K2 82.8(8) . . . . ?
C27 C1 C2 C3 179.2(9) . . . . ?
C27 C1 C9 K1 73.9(6) . . . . ?
C27 C1 C9 K2 -83.2(7) . . . . ?
C27 C1 C9 C10 -3.7(11) . . . . ?
C27 C1 C9 C8 179.8(7) . . . . ?
C27 C19 C20 C21 -1.8(8) . . . . ?
C18 C10 C11 C12 0.5(8) . . . . ?
C18 C10 C9 K1 -66.0(6) . . . . ?
C18 C10 C9 K2 62.0(6) . . . . ?
C18 C10 C9 C1 2.4(11) . . . . ?
C18 C10 C9 C8 177.9(8) . . . . ?
C18 C17 C12 C11 -1.1(9) . . . . ?
C18 C17 C12 C13 -179.0(9) . . . . ?
C18 C19 C20 C21 177.4(8) . . . . ?
C34 O4 C33 C32 175.0(9) . . . . ?
C26 C27 C1 K1 -106.6(8) . . . . ?
C26 C27 C1 K2 88.7(9) . . . . ?
C26 C27 C1 C2 0.0(15) . . . . ?
C26 C27 C1 C9 179.2(8) . . . . ?
C26 C27 C19 K1 114.9(6) . . . . ?
C26 C27 C19 K2 -105.1(6) . . . . ?
C26 C27 C19 C18 -178.2(6) . . . . ?
C26 C27 C19 C20 1.1(8) . . . . ?
C26 C21 C22 C23 -2.3(17) . . . . ?
C26 C21 C20 C19 1.8(9) . . . . ?
C3 C8 C9 K1 78.2(9) . . . . ?
C3 C8 C9 K2 -62.1(9) . . . . ?
C3 C8 C9 C10 -174.6(9) . . . . ?
C3 C8 C9 C1 1.3(10) . . . . ?
C64 O19 C67 C66 1.0(19) . . . . ?
C64 C65 C66 C67 15(3) . . . . ?
C21 C26 C25 C24 0.3(16) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C14 C13 C12 4(2) . . . . ?
C15 C16 C17 C18 -174.4(9) . . . . ?
C15 C16 C17 C12 1.1(14) . . . . ?
C16 C17 C12 C11 -177.7(8) . . . . ?
C16 C17 C12 C13 4.5(13) . . . . ?
C17 C18 C19 K1 -126.5(8) . . . . ?
C17 C18 C19 K2 120.1(8) . . . . ?
C17 C18 C19 C27 175.4(7) . . . . ?
C17 C18 C19 C20 -3.8(14) . . . . ?
C17 C12 C13 C14 -7.0(16) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C22 C21 C20 C19 -179.8(10) . . . . ?
O20 C71 C70 C69 -61(2) . . . . ?
C53 O14 C54 C55 174.8(8) . . . . ?
C7 C8 C9 K1 -103.2(12) . . . . ?
C7 C8 C9 K2 116.5(11) . . . . ?
C7 C8 C9 C10 3.9(17) . . . . ?
C7 C8 C9 C1 179.9(10) . . . . ?
C1 C27 C26 C21 -176.4(8) . . . . ?
C1 C27 C26 C25 3.2(17) . . . . ?
C1 C27 C19 K1 -68.1(6) . . . . ?
C1 C27 C19 K2 71.9(6) . . . . ?
C1 C27 C19 C18 -1.2(10) . . . . ?
C1 C27 C19 C20 178.1(6) . . . . ?
C8 C3 C4 C5 6.9(19) . . . . ?
C8 C3 C2 K2 64.6(9) . . . . ?
C8 C3 C2 C1 0.9(12) . . . . ?
C8 C7 C6 C5 4(2) . . . . ?
C23 C24 C25 C26 0.3(18) . . . . ?
C56 O15 C55 C54 -173.5(8) . . . . ?
C63 O13 C52 C53 -174.8(10) . . . . ?
C19 C27 C26 C21 0.0(8) . . . . ?
C19 C27 C26 C25 179.6(10) . . . . ?
C19 C27 C1 K1 77.3(6) . . . . ?
C19 C27 C1 K2 -87.4(6) . . . . ?
C19 C27 C1 C2 -176.1(8) . . . . ?
C19 C27 C1 C9 3.1(11) . . . . ?
C19 C18 C17 C16 1.4(14) . . . . ?
C19 C18 C17 C12 -174.5(8) . . . . ?
C4 C5 C6 C7 5(3) . . . . ?
C4 C3 C8 C7 2.0(16) . . . . ?
C4 C3 C8 C9 -179.3(11) . . . . ?
C4 C3 C2 K2 -117.9(15) . . . . ?
C4 C3 C2 C1 178.3(13) . . . . ?
C71 O20 C68 C69 -44(3) . . . . ?
C71 C70 C69 C68 39(3) . . . . ?
C59 O17 C60 C61 -177.5(7) . . . . ?
C25 C26 C21 C22 0.6(14) . . . . ?
C25 C26 C21 C20 179.1(8) . . . . ?
C25 C24 C23 C22 -2(2) . . . . ?
C67 O19 C64 C65 9(3) . . . . ?
C55 O15 C56 C57 173.7(7) . . . . ?
C60 O17 C59 C58 -179.0(7) . . . . ?
C20 C21 C22 C23 179.5(12) . . . . ?
C2 C3 C8 C7 179.9(10) . . . . ?
C2 C3 C8 C9 -1.3(12) . . . . ?
C2 C3 C4 C5 -170.3(15) . . . . ?
C2 C1 C9 K1 -106.7(6) . . . . ?
C2 C1 C9 K2 96.2(7) . . . . ?
C2 C1 C9 C10 175.7(8) . . . . ?
C2 C1 C9 C8 -0.8(10) . . . . ?
C31 O3 C32 K1 -103.5(8) . . . . ?
C31 O3 C32 C33 171.0(11) . . . . ?
C31 C30 O2 K1 -11(2) . . . . ?
C31 C30 O2 C29 171.1(13) . . . . ?
C39 O1 C28 C29 -146.0(13) . . . . ?
C70 C69 C68 O20 1(3) . . . . ?
C38 O6 C37 C36 174.9(10) . . . . ?
C28 O1 C39 C38 -150.6(14) . . . . ?
C28 C29 O2 K1 13.1(18) . . . . ?
C28 C29 O2 C30 -169.4(15) . . . . ?
C37 O6 C38 C39 -177.6(10) . . . . ?
C35 O5 C36 K1 -116.0(9) . . . . ?
C35 O5 C36 C37 174.6(11) . . . . ?
C36 O5 C35 C34 -177.9(11) . . . . ?
C33 O4 C34 C35 -177.7(9) . . . . ?
C32 O3 C31 C30 153.8(13) . . . . ?
C9 C10 C11 C12 175.5(8) . . . . ?
C9 C10 C18 K1 57.2(6) . . . . ?
C9 C10 C18 C17 -177.0(6) . . . . ?
C9 C10 C18 C19 -0.5(10) . . . . ?
C9 C1 C2 K2 -96.5(6) . . . . ?
C9 C1 C2 C3 -0.1(11) . . . . ?
C6 C5 C4 C3 -11(2) . . . . ?
C6 C7 C8 C3 -7.8(16) . . . . ?
C6 C7 C8 C9 173.8(11) . . . . ?
O7 C51 C50 O12 -29(3) . . . . ?
C41 O8 C42 C43 -176.7(13) . . . . ?
O8 C41 C40 O7 -52.4(19) . . . . ?
O8 C42 C43 O9 64.3(17) . . . . ?
C51 O7 C40 C41 173.3(13) . . . . ?
C51 C50 O12 C49 162.9(19) . . . . ?
C45 C44 O9 K2 69.9(14) . . . . ?
C45 C44 O9 C43 -174.0(14) . . . . ?
C45 O10 C46 C47 162.3(12) . . . . ?
C44 C45 O10 K2 15.1(16) . . . . ?
C44 C45 O10 C46 177.8(13) . . . . ?
C44 O9 C43 C42 175.6(13) . . . . ?
O10 C45 C44 O9 -57.5(18) . . . . ?
C50 O12 C49 C48 -108(2) . . . . ?
O2 C30 C31 O3 -38(2) . . . . ?
O2 C29 C28 O1 -4(2) . . . . ?
O11 C48 C49 O12 -19(3) . . . . ?
O11 C47 C46 O10 78.7(13) . . . . ?
C68 O20 C71 C70 65(2) . . . . ?
C48 O11 C47 C46 163.4(12) . . . . ?
C40 O7 C51 C50 -169.5(13) . . . . ?
C40 C41 O8 K2 26.9(15) . . . . ?
C40 C41 O8 C42 176.3(12) . . . . ?
C47 O11 C48 C49 166.8(14) . . . . ?
O4X C34X C35X K1 -9.0(14) . . . . ?
O4X C34X C35X O5X -59.2(19) . . . . ?
O4X C33X C32X O3X -4(2) . . . . ?
O1X C39X C38X O6X -65(2) . . . . ?
O6X C37X C36X K1 19.1(11) . . . . ?
O6X C37X C36X O5X 69.4(17) . . . . ?
C34X O4X C33X C32X 163.1(13) . . . . ?
C31X O3X C32X C33X 142.6(17) . . . . ?
C31X C30X O2X K1 -35(2) . . . . ?
C31X C30X O2X C29X -151.1(19) . . . . ?
C39X O1X C28X C29X -131(2) . . . . ?
C38X O6X C37X C36X 179.9(12) . . . . ?
C28X O1X C39X C38X 175.9(17) . . . . ?
C28X C29X O2X K1 68.0(16) . . . . ?
C28X C29X O2X C30X -168.6(17) . . . . ?
C37X O6X C38X C39X 178.8(15) . . . . ?
C35X O5X C36X K1 -111.4(11) . . . . ?
C35X O5X C36X C37X 173.5(14) . . . . ?
C36X O5X C35X K1 110.4(11) . . . . ?
C36X O5X C35X C34X -170.2(14) . . . . ?
C33X O4X C34X C35X -115.2(17) . . . . ?
C32X O3X C31X C30X 169.0(14) . . . . ?
O2X C30X C31X O3X 27(3) . . . . ?
O2X C29X C28X O1X -37(3) . . . . ?
O12X C49X C48X K2 20.2(15) . . . . ?
O12X C49X C48X O11X -25(4) . . . . ?
C51X O7X C40X C41X 158.3(19) . . . . ?
O7X C51X C50X K2 -0.5(15) . . . . ?
O7X C51X C50X O12X -44(3) . . . . ?
O7X C40X C41X K2 -6.9(16) . . . . ?
O7X C40X C41X O8X 55(3) . . . . ?
C49X O12X C50X K2 137(2) . . . . ?
C49X O12X C50X C51X -148(2) . . . . ?
C49X C48X O11X K2 51(3) . . . . ?
C49X C48X O11X C47X 144(3) . . . . ?
C43X C42X O8X K2 -32(2) . . . . ?
C43X C42X O8X C41X 111(3) . . . . ?
C43X O9X C44X C45X 172(2) . . . . ?
C42X C43X O9X K2 -70.7(19) . . . . ?
C42X C43X O9X C44X 178.3(19) . . . . ?
C42X O8X C41X K2 -146(3) . . . . ?
C42X O8X C41X C40X 135(3) . . . . ?
O9X C43X C42X O8X 75(2) . . . . ?
C48X O11X C47X K2 -93.4(18) . . . . ?
C48X O11X C47X C46X -156(2) . . . . ?
O10X C46X C47X K2 -3.6(19) . . . . ?
O10X C46X C47X O11X 52(3) . . . . ?
O10X C45X C44X O9X -41(3) . . . . ?
C46X O10X C45X C44X -171(2) . . . . ?
C50X O12X C49X C48X -162(2) . . . . ?
C50X C51X O7X K2 1(2) . . . . ?
C50X C51X O7X C40X -141.6(17) . . . . ?
C45X O10X C46X K2 163(2) . . . . ?
C45X O10X C46X C47X 168(2) . . . . ?
O20X C68X C69X C70X -13(2) . . . . ?
C68X O20X C71X C70X -40.5(19) . . . . ?
C68X C69X C70X C71X -12(2) . . . . ?
C69X C70X C71X O20X 32(2) . . . . ?
C71X O20X C68X C69X 33.7(18) . . . . ?
O16X C57X C56X O15X 57(5) . . . . ?
O16X C58X C59X K3 -34(3) . . . . ?
O16X C58X C59X O17X -54(5) . . . . ?
O18X C61X C60X K3 45(3) . . . . ?
O18X C61X C60X O17X 62(4) . . . . ?
O18X C62X C63X O13X -83(4) . . . . ?
O14X C54X C55X O15X -74(6) . . . . ?
O14X C53X C52X O13X 80(5) . . . . ?
C57X O16X C58X K3 133(5) . . . . ?
C57X O16X C58X C59X 178(4) . . . . ?
C58X O16X C57X C56X -179(4) . . . . ?
C61X O18X C62X C63X 170(3) . . . . ?
C62X O18X C61X K3 -124(3) . . . . ?
C62X O18X C61X C60X 180(4) . . . . ?
C62X C63X O13X K3 64(3) . . . . ?
C62X C63X O13X C52X -168(4) . . . . ?
C54X O14X C53X C52X -177(4) . . . . ?
C53X O14X C54X C55X 162(4) . . . . ?
C56X O15X C55X C54X -163(4) . . . . ?
C63X O13X C52X C53X -174(4) . . . . ?
C59X O17X C60X K3 -159(4) . . . . ?
C59X O17X C60X C61X 170(3) . . . . ?
C55X O15X C56X C57X -178(4) . . . . ?
C60X O17X C59X K3 161(4) . . . . ?
C60X O17X C59X C58X -167(3) . . . . ?
C64X O19X C67X C66X 23(2) . . . . ?
C64X C65X C66X C67X -33(2) . . . . ?
O19X C64X C65X C66X 45.6(19) . . . . ?
O19X C67X C66X C65X 8(3) . . . . ?
C65X C64X O19X K3 169.4(8) . . . . ?
C65X C64X O19X C67X -41.7(18) . . . . ?
C19X C20X C21X C22X 173.8(16) . . . . ?
C19X C20X C21X C26X -3.1(15) . . . . ?
C19X C27X C26X C21X -0.3(13) . . . . ?
C19X C27X C26X C25X -174.6(14) . . . . ?
C19X C27X C1X K1 -59.6(9) . . . . ?
C19X C27X C1X C9X 4.9(17) . . . . ?
C19X C27X C1X C2X -179.8(10) . . . . ?
C20X C19X C27X K1 124.0(8) . . . . ?
C20X C19X C27X C26X -1.5(12) . . . . ?
C20X C19X C27X C1X 179.4(9) . . . . ?
C20X C19X C18X K1 -119.3(13) . . . . ?
C20X C19X C18X K2 112.0(13) . . . . ?
C20X C19X C18X C10X 178.2(13) . . . . ?
C20X C19X C18X C17X -3(2) . . . . ?
C20X C21X C26X C27X 2.1(15) . . . . ?
C20X C21X C26X C25X 177.6(11) . . . . ?
C9X C8X C3X C4X -177.5(16) . . . . ?
C9X C8X C3X C2X -0.1(19) . . . . ?
C9X C8X C7X C6X 177(2) . . . . ?
C9X C10X C11X K2 -84.8(16) . . . . ?
C9X C10X C11X C12X 178.6(16) . . . . ?
C9X C10X C18X K1 -74.0(13) . . . . ?
C9X C10X C18X K2 82.3(13) . . . . ?
C9X C10X C18X C19X -2(2) . . . . ?
C9X C10X C18X C17X 178.4(12) . . . . ?
C9X C1X C2X C3X -2.6(14) . . . . ?
C27X C19X C20X C21X 2.8(13) . . . . ?
C27X C19X C18X K1 64.4(9) . . . . ?
C27X C19X C18X K2 -64.3(10) . . . . ?
C27X C19X C18X C10X 2.0(16) . . . . ?
C27X C19X C18X C17X -178.8(11) . . . . ?
C27X C26X C25X C24X 166.4(16) . . . . ?
C27X C1X C2X C3X -178.2(11) . . . . ?
C8X C9X C10X K1 101.3(19) . . . . ?
C8X C9X C10X K2 -96.4(19) . . . . ?
C8X C9X C10X C11X -8(3) . . . . ?
C8X C9X C10X C18X 178.9(15) . . . . ?
C8X C9X C1X K1 -107.9(11) . . . . ?
C8X C9X C1X C27X 178.5(12) . . . . ?
C8X C9X C1X C2X 2.6(15) . . . . ?
C8X C3X C4X C5X 5(3) . . . . ?
C8X C3X C2X C1X 1.6(16) . . . . ?
C12X C17X C18X K1 -72.6(13) . . . . ?
C12X C17X C18X K2 69.2(12) . . . . ?
C12X C17X C18X C19X -178.0(13) . . . . ?
C12X C17X C18X C10X 1.3(15) . . . . ?
C3X C8X C7X C6X -3(3) . . . . ?
C3X C4X C5X C6X -13(3) . . . . ?
C23X C22X C21X C20X -174.0(18) . . . . ?
C23X C22X C21X C26X 2(3) . . . . ?
C22X C23X C24X C25X -10(4) . . . . ?
C22X C21X C26X C27X -175.0(14) . . . . ?
C22X C21X C26X C25X 1(2) . . . . ?
C21X C26X C25X C24X -8(2) . . . . ?
C26X C27X C1X K1 121.7(12) . . . . ?
C26X C27X C1X C9X -173.8(12) . . . . ?
C26X C27X C1X C2X 1(2) . . . . ?
C26X C25X C24X C23X 13(3) . . . . ?
C24X C23X C22X C21X 2(3) . . . . ?
C4X C3X C2X C1X 179.0(15) . . . . ?
C16X C17X C18X K1 105.5(16) . . . . ?
C16X C17X C18X K2 -112.7(15) . . . . ?
C16X C17X C18X C19X 0(2) . . . . ?
C16X C17X C18X C10X 179.3(14) . . . . ?
C10X C9X C8X C3X -177.1(17) . . . . ?
C10X C9X C8X C7X 4(4) . . . . ?
C10X C9X C1X K1 68.6(13) . . . . ?
C10X C9X C1X C27X -5(2) . . . . ?
C10X C9X C1X C2X 179.0(12) . . . . ?
C17X C12X C13X C14X -2(3) . . . . ?
C17X C12X C11X K2 -56.7(14) . . . . ?
C17X C12X C11X C10X 8.0(19) . . . . ?
C17X C16X C15X C14X 2(3) . . . . ?
C5X C6X C7X C8X -4(3) . . . . ?
C1X C9X C8X C3X -1.4(17) . . . . ?
C1X C9X C8X C7X 179(2) . . . . ?
C1X C9X C10X K1 -73.8(12) . . . . ?
C1X C9X C10X K2 88.4(13) . . . . ?
C1X C9X C10X C11X 177.1(13) . . . . ?
C1X C9X C10X C18X 4(2) . . . . ?
C1X C27X C26X C21X 178.6(12) . . . . ?
C1X C27X C26X C25X 4(2) . . . . ?
C13X C14X C15X C16X -5(4) . . . . ?
C13X C12X C17X C16X 0(3) . . . . ?
C13X C12X C17X C18X 178.0(16) . . . . ?
C13X C12X C11X K2 119(2) . . . . ?
C13X C12X C11X C10X -176.2(19) . . . . ?
C7X C8X C3X C4X 2(3) . . . . ?
C7X C8X C3X C2X 179.4(16) . . . . ?
C7X C6X C5X C4X 12(4) . . . . ?
C2X C3X C4X C5X -171.7(18) . . . . ?
C11X C12X C17X C16X 176.0(14) . . . . ?
C11X C12X C17X C18X -5.7(18) . . . . ?
C11X C12X C13X C14X -177(2) . . . . ?
C11X C10X C18X K1 111.1(10) . . . . ?
C11X C10X C18X K2 -92.6(10) . . . . ?
C11X C10X C18X C19X -177.1(11) . . . . ?
C11X C10X C18X C17X 3.5(14) . . . . ?
C18X C19X C20X C21X -173.6(13) . . . . ?
C18X C19X C27X K1 -58.7(9) . . . . ?
C18X C19X C27X C26X 175.8(9) . . . . ?
C18X C19X C27X C1X -3.3(15) . . . . ?
C18X C10X C11X K2 89.3(9) . . . . ?
C18X C10X C11X C12X -7.3(17) . . . . ?
C15X C14X C13X C12X 4(3) . . . . ?
C15X C16X C17X C12X 0(2) . . . . ?
C15X C16X C17X C18X -177.6(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.179 0.061 -0.057 147.9 41.2 '1 C4H8O'
2 0.002 0.299 0.492 23.7 0.0 ?
3 -0.179 0.561 0.057 147.9 41.2 '1 C4H8O'
4 -0.002 0.799 0.508 23.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(17)
2 0.17(17)

#====END
