# 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 2272266'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_ABSMU01_1                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;

_vrf_PLAT092_1                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;

_vrf_STRVA01_1                   
;
RESPONSE: 
The absolute structure parameter is meaningless becauseThe 
the complex is a weak anomalous scatterer (i.e. no atom heavier 
than Si is present).
;

_vrf_PLAT032_1                   
;
RESPONSE: 
The absolute structure parameter is meaningless becauseThe 
the complex is a weak anomalous scatterer (i.e. no atom heavier 
than Si is present).
;

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


_audit_creation_date             2023-04-05
_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         'C44 H48 Li O3, C16 H32 Li O4'
_chemical_formula_sum            'C60 H80 Li2 O7'
_chemical_formula_weight         927.12
_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 0.0007 0.0007 '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'
Li Li 0.0002 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   15.5976(13)
_cell_length_b                   17.2486(14)
_cell_length_c                   19.3869(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5215.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.040
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.4727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.7036.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            238473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         24.864
_diffrn_reflns_theta_min         1.103
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_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     0.49594
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                21932
_reflns_number_total             26236
_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 V8.38A (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         0.407
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         26236
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.082
_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)+(0.0918P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.1(12)
 -0.1(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O6-C56 \\sim O6X-C56X
 with sigma of 0.02
 O6-C53 \\sim O6X-C53X
 with sigma of 0.02
 C54-C55 \\sim C54X-C55X
 with sigma of 0.02
 C54-C53 \\sim C54X-C53X
 with sigma of 0.02
 C55-C56 \\sim C55X-C56X
 with sigma of 0.02
 O6-C54 \\sim O6X-C54X
 with sigma of 0.04
 O6-C55 \\sim O6X-C55X
 with sigma of 0.04
 C54-C56 \\sim C54X-C56X
 with sigma of 0.04
 C55-C53 \\sim C55X-C53X
 with sigma of 0.04
 C56-C53 \\sim C56X-C53X
 with sigma of 0.04
 O7-C60 \\sim O7X-C60X
 with sigma of 0.02
 O7-C57 \\sim O7X-C57X
 with sigma of 0.02
 C60-C59 \\sim C60X-C59X
 with sigma of 0.02
 C59-C58 \\sim C59X-C58X
 with sigma of 0.02
 C58-C57 \\sim C58X-C57X
 with sigma of 0.02
 O7-C59 \\sim O7X-C59X
 with sigma of 0.04
 O7-C58 \\sim O7X-C58X
 with sigma of 0.04
 C60-C58 \\sim C60X-C58X
 with sigma of 0.04
 C60-C57 \\sim C60X-C57X
 with sigma of 0.04
 C59-C57 \\sim C59X-C57X
 with sigma of 0.04
 O4-C48 \\sim O4X-C48X
 with sigma of 0.02
 O4-C45 \\sim O4X-C45X
 with sigma of 0.02
 C46-C47 \\sim C46X-C47X
 with sigma of 0.02
 C46-C45 \\sim C46X-C45X
 with sigma of 0.02
 C47-C48 \\sim C47X-C48X
 with sigma of 0.02
 O4-C46 \\sim O4X-C46X
 with sigma of 0.04
 O4-C47 \\sim O4X-C47X
 with sigma of 0.04
 C46-C48 \\sim C46X-C48X
 with sigma of 0.04
 C47-C45 \\sim C47X-C45X
 with sigma of 0.04
 C48-C45 \\sim C48X-C45X
 with sigma of 0.04
 O3-C41 \\sim O3X-C41X
 with sigma of 0.02
 O3-C44 \\sim O3X-C44X
 with sigma of 0.02
 C41-C42 \\sim C41X-C42X
 with sigma of 0.02
 C43-C44 \\sim C43X-C44X
 with sigma of 0.02
 C43-C42 \\sim C43X-C42X
 with sigma of 0.02
 O3-C43 \\sim O3X-C43X
 with sigma of 0.04
 O3-C42 \\sim O3X-C42X
 with sigma of 0.04
 C41-C43 \\sim C41X-C43X
 with sigma of 0.04
 C41-C44 \\sim C41X-C44X
 with sigma of 0.04
 C44-C42 \\sim C44X-C42X
 with sigma of 0.04
 O5-C52 \\sim O5X-C52X
 with sigma of 0.02
 O5-C49 \\sim O5X-C49X
 with sigma of 0.02
 C51-C52 \\sim C51X-C52X
 with sigma of 0.02
 C51-C50 \\sim C51X-C50X
 with sigma of 0.02
 C50-C49 \\sim C50X-C49X
 with sigma of 0.02
 O5-C51 \\sim O5X-C51X
 with sigma of 0.04
 O5-C50 \\sim O5X-C50X
 with sigma of 0.04
 C51-C49 \\sim C51X-C49X
 with sigma of 0.04
 C52-C50 \\sim C52X-C50X
 with sigma of 0.04
 C52-C49 \\sim C52X-C49X
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O7 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim O7X \\sim C57X \\sim C58X
\\sim C59X \\sim C60X \\sim O6 \\sim C54 \\sim C55 \\sim C56 \\sim C53 \\sim
O6X \\sim C56X \\sim C55X \\sim C54X \\sim C53X: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O4 \\sim C46 \\sim C47 \\sim C48 \\sim C45 \\sim O4X \\sim C48X \\sim C47X
\\sim C46X \\sim C45X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O3 \\sim C41 \\sim C43 \\sim C44 \\sim C42 \\sim O3X \\sim C41X \\sim C43X
\\sim C44X \\sim C42X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O5 \\sim C51 \\sim C52 \\sim C50 \\sim C49 \\sim O5X \\sim C51X \\sim C52X
\\sim C50X \\sim C49X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Others
 Sof(O6X)=Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C55X)=Sof(H55C)=Sof(H55D)=
 Sof(C54X)=Sof(H54C)=Sof(H54D)=Sof(C53X)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(O6)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(1)
 Sof(O7X)=Sof(C57X)=Sof(H57C)=Sof(H57D)=Sof(C58X)=Sof(H58C)=Sof(H58D)=
 Sof(C59X)=Sof(H59C)=Sof(H59D)=Sof(C60X)=Sof(H60C)=Sof(H60D)=1-FVAR(2)
 Sof(O7)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C58)=
 Sof(H58A)=Sof(H58B)=Sof(C57)=Sof(H57A)=Sof(H57B)=FVAR(2)
 Sof(O4X)=Sof(C48X)=Sof(H48C)=Sof(H48D)=Sof(C47X)=Sof(H47C)=Sof(H47D)=
 Sof(C46X)=Sof(H46C)=Sof(H46D)=Sof(C45X)=Sof(H45C)=Sof(H45D)=1-FVAR(3)
 Sof(O4)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(3)
 Sof(O3X)=Sof(C41X)=Sof(H41C)=Sof(H41D)=Sof(C43X)=Sof(H43C)=Sof(H43D)=
 Sof(C44X)=Sof(H44C)=Sof(H44D)=Sof(C42X)=Sof(H42C)=Sof(H42D)=1-FVAR(4)
 Sof(O3)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(4)
 Sof(O5X)=Sof(C51X)=Sof(H51C)=Sof(H51D)=Sof(C52X)=Sof(H52C)=Sof(H52D)=
 Sof(C50X)=Sof(H50C)=Sof(H50D)=Sof(C49X)=Sof(H49C)=Sof(H49D)=1-FVAR(5)
 Sof(O5)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C41(H41A,H41B), C35(H35A,H35B), C39(H39A,H39B), C43(H43A,
 H43B), C37(H37A,H37B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
 C44(H44A,H44B), C40(H40A,H40B), C42(H42A,H42B), C51(H51A,H51B), C60(H60A,H60B),
  C46(H46A,H46B), C59(H59A,H59B), C54(H54A,H54B), C47(H47A,H47B), C55(H55A,
 H55B), C48(H48A,H48B), C56(H56A,H56B), C52(H52A,H52B), C50(H50A,H50B),
 C58(H58A,H58B), C45(H45A,H45B), C49(H49A,H49B), C53(H53A,H53B), C57(H57A,H57B),
  C56X(H56C,H56D), C55X(H55C,H55D), C54X(H54C,H54D), C53X(H53C,H53D), C57X(H57C,
 H57D), C58X(H58C,H58D), C59X(H59C,H59D), C60X(H60C,H60D), C48X(H48C,H48D),
 C47X(H47C,H47D), C46X(H46C,H46D), C45X(H45C,H45D), C41X(H41C,H41D), C43X(H43C,
 H43D), C44X(H44C,H44D), C42X(H42C,H42D), C51X(H51C,H51D), C52X(H52C,H52D),
 C50X(H50C,H50D), C49X(H49C,H49D)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C29(H29), C1(H1), C5(H5), C23(H23), C27(H27), C31(H31),
 C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C24(H24), C18(H18), C26(H26),
  C32(H32), C30(H30), C7(H7), C11(H11), C19(H19), C2(H2), C4(H4), C21(H21)
;
_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
O1 O 0.92425(8) 0.42297(6) 0.26638(6) 0.0271(2) Uani 1 1 d . . . . .
O2 O 0.90136(6) 0.60060(6) 0.26907(6) 0.02393(19) Uani 1 1 d . . . . .
O3 O 0.9467(6) 0.5135(5) 0.4044(4) 0.0251(12) Uani 0.68(2) 1 d D U P A 1
C33 C 0.97047(10) 0.35895(9) 0.29655(9) 0.0276(3) Uani 1 1 d . . . . .
H33A H 0.946753 0.345666 0.342422 0.033 Uiso 1 1 calc R U . . .
H33B H 1.032006 0.371758 0.301721 0.033 Uiso 1 1 calc R U . . .
C25 C 0.77892(8) 0.32251(7) 0.52357(8) 0.0214(2) Uani 1 1 d . . . . .
C8 C 0.74422(10) 0.82645(7) 0.56729(9) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.757383 0.879364 0.575799 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9931(5) 0.5840(4) 0.4212(4) 0.0269(10) Uani 0.68(2) 1 d D U P A 1
H41A H 0.964196 0.629461 0.400491 0.032 Uiso 0.68(2) 1 calc R U P A 1
H41B H 1.052338 0.581308 0.403030 0.032 Uiso 0.68(2) 1 calc R U P A 1
C10 C 0.79736(10) 0.80626(7) 0.68542(9) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.817595 0.858209 0.685081 0.032 Uiso 1 1 calc R U . . .
C9 C 0.75600(9) 0.77703(7) 0.62553(8) 0.0225(2) Uani 1 1 d . . . . .
C29 C 0.71455(8) 0.43733(7) 0.46997(8) 0.0196(2) Uani 1 1 d . . . . .
H29 H 0.683245 0.484198 0.475269 0.024 Uiso 1 1 calc R U . . .
C1 C 0.76295(8) 0.67335(7) 0.47703(7) 0.0195(2) Uani 1 1 d . . . . .
H1 H 0.799906 0.673905 0.515976 0.023 Uiso 1 1 calc R U . . .
C5 C 0.66529(9) 0.73743(8) 0.39981(8) 0.0233(2) Uani 1 1 d . . . . .
H5 H 0.634773 0.782260 0.385404 0.028 Uiso 1 1 calc R U . . .
C35 C 0.96322(12) 0.33439(10) 0.17756(10) 0.0338(3) Uani 1 1 d . . . . .
H35A H 1.023429 0.342872 0.163274 0.041 Uiso 1 1 calc R U . . .
H35B H 0.932912 0.305069 0.141056 0.041 Uiso 1 1 calc R U . . .
C23 C 0.79774(9) 0.28918(7) 0.65179(9) 0.0246(2) Uani 1 1 d . . . . .
H23 H 0.797133 0.243291 0.678883 0.030 Uiso 1 1 calc R U . . .
C12 C 0.78024(9) 0.68441(8) 0.74826(8) 0.0230(2) Uani 1 1 d . . . . .
C27 C 0.78004(9) 0.33974(8) 0.39796(8) 0.0230(2) Uani 1 1 d . . . . .
H27 H 0.793364 0.319199 0.353775 0.028 Uiso 1 1 calc R U . . .
C39 C 0.91064(10) 0.73267(8) 0.23737(10) 0.0287(3) Uani 1 1 d . . . . .
H39A H 0.904774 0.784824 0.258154 0.034 Uiso 1 1 calc R U . . .
H39B H 0.895624 0.735475 0.187815 0.034 Uiso 1 1 calc R U . . .
C31 C 0.72650(10) 0.45942(8) 0.34164(8) 0.0240(2) Uani 1 1 d . . . . .
H31 H 0.735140 0.432034 0.299700 0.029 Uiso 1 1 calc R U . . .
C13 C 0.73349(8) 0.65704(7) 0.69035(8) 0.0211(2) Uani 1 1 d . . . . .
H13 H 0.709449 0.606477 0.692070 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9557(7) 0.5161(5) 0.5247(4) 0.0308(14) Uani 0.68(2) 1 d D U P A 1
H43A H 0.991946 0.493372 0.561442 0.037 Uiso 0.68(2) 1 calc R U P A 1
H43B H 0.897570 0.525232 0.543453 0.037 Uiso 0.68(2) 1 calc R U P A 1
C14 C 0.72167(8) 0.70078(7) 0.63197(8) 0.0205(2) Uani 1 1 d . . . . .
H14 H 0.689667 0.679615 0.594774 0.025 Uiso 1 1 calc R U . . .
C15 C 0.79355(10) 0.64078(9) 0.81055(8) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.804899 0.671551 0.850151 0.032 Uiso 1 1 calc R U . . .
C16 C 0.79271(10) 0.56230(9) 0.82275(8) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.789361 0.549087 0.870248 0.033 Uiso 1 1 calc R U . . .
C22 C 0.82256(8) 0.49845(7) 0.70742(7) 0.0200(2) Uani 1 1 d . . . . .
H22 H 0.841146 0.546292 0.688297 0.024 Uiso 1 1 calc R U . . .
C17 C 0.79592(9) 0.49622(8) 0.77739(8) 0.0230(2) Uani 1 1 d . . . . .
C24 C 0.80012(9) 0.27561(7) 0.58152(9) 0.0243(2) Uani 1 1 d . . . . .
H24 H 0.819704 0.225208 0.569611 0.029 Uiso 1 1 calc R U . . .
C18 C 0.77695(10) 0.42151(9) 0.80394(8) 0.0263(3) Uani 1 1 d . . . . .
H18 H 0.763953 0.416338 0.851592 0.032 Uiso 1 1 calc R U . . .
C26 C 0.79810(8) 0.29638(7) 0.45543(9) 0.0237(2) Uani 1 1 d . . . . .
H26 H 0.824361 0.247108 0.449681 0.028 Uiso 1 1 calc R U . . .
C32 C 0.70089(10) 0.53678(8) 0.33334(8) 0.0245(2) Uani 1 1 d . . . . .
H32 H 0.676135 0.547573 0.289608 0.029 Uiso 1 1 calc R U . . .
C28 C 0.74180(8) 0.41485(7) 0.40246(8) 0.0209(2) Uani 1 1 d . . . . .
C37 C 0.98557(9) 0.61374(8) 0.24032(9) 0.0248(2) Uani 1 1 d . . . . .
H37A H 0.987428 0.598025 0.191231 0.030 Uiso 1 1 calc R U . . .
H37B H 1.029546 0.584144 0.266059 0.030 Uiso 1 1 calc R U . . .
C30 C 0.73206(8) 0.39355(7) 0.52738(8) 0.0198(2) Uani 1 1 d . . . . .
H30 H 0.712378 0.411046 0.571061 0.024 Uiso 1 1 calc R U . . .
C6 C 0.71405(8) 0.74101(7) 0.46156(8) 0.0211(2) Uani 1 1 d . . . . .
C7 C 0.71709(9) 0.81134(7) 0.50058(9) 0.0245(2) Uani 1 1 d . . . . .
H7 H 0.696870 0.855632 0.476423 0.029 Uiso 1 1 calc R U . . .
C34 C 0.95840(11) 0.29261(9) 0.24653(10) 0.0314(3) Uani 1 1 d . . . . .
H34A H 0.902136 0.267065 0.252995 0.038 Uiso 1 1 calc R U . . .
H34B H 1.004574 0.253576 0.251157 0.038 Uiso 1 1 calc R U . . .
C11 C 0.80933(9) 0.76216(8) 0.74418(9) 0.0257(3) Uani 1 1 d . . . . .
H11 H 0.837716 0.784468 0.782726 0.031 Uiso 1 1 calc R U . . .
C19 C 0.77673(9) 0.35612(8) 0.76296(8) 0.0258(3) Uani 1 1 d . . . . .
H19 H 0.763228 0.307474 0.783212 0.031 Uiso 1 1 calc R U . . .
C36 C 0.91840(15) 0.41076(10) 0.19290(10) 0.0364(4) Uani 1 1 d . . . . .
H36A H 0.946658 0.453721 0.167805 0.044 Uiso 1 1 calc R U . . .
H36B H 0.857611 0.408305 0.178373 0.044 Uiso 1 1 calc R U . . .
C20 C 0.79600(8) 0.35928(7) 0.69165(8) 0.0216(2) Uani 1 1 d . . . . .
C38 C 1.00046(9) 0.70055(9) 0.24764(10) 0.0289(3) Uani 1 1 d . . . . .
H38A H 1.023162 0.713717 0.293869 0.035 Uiso 1 1 calc R U . . .
H38B H 1.040402 0.720029 0.211946 0.035 Uiso 1 1 calc R U . . .
C44 C 0.9520(6) 0.4630(4) 0.4631(4) 0.0300(13) Uani 0.68(2) 1 d D U P A 1
H44A H 1.004026 0.430313 0.460580 0.036 Uiso 0.68(2) 1 calc R U P A 1
H44B H 0.901009 0.428937 0.465590 0.036 Uiso 0.68(2) 1 calc R U P A 1
C40 C 0.85554(9) 0.67355(7) 0.27484(9) 0.0248(2) Uani 1 1 d . . . . .
H40A H 0.848210 0.688241 0.323850 0.030 Uiso 1 1 calc R U . . .
H40B H 0.798269 0.669653 0.253100 0.030 Uiso 1 1 calc R U . . .
C2 C 0.75838(8) 0.60729(7) 0.43743(7) 0.0190(2) Uani 1 1 d . . . . .
H2 H 0.791961 0.563630 0.450154 0.023 Uiso 1 1 calc R U . . .
C42 C 0.9944(3) 0.5911(2) 0.49844(18) 0.0235(7) Uani 0.68(2) 1 d D U P A 1
H42A H 0.960015 0.636210 0.513673 0.028 Uiso 0.68(2) 1 calc R U P A 1
H42B H 1.053884 0.597403 0.515462 0.028 Uiso 0.68(2) 1 calc R U P A 1
C3 C 0.70490(8) 0.60214(7) 0.37788(7) 0.0205(2) Uani 1 1 d . . . . .
C4 C 0.66053(9) 0.67160(8) 0.36006(8) 0.0234(2) Uani 1 1 d . . . . .
H4 H 0.626584 0.672389 0.319386 0.028 Uiso 1 1 calc R U . . .
C21 C 0.82222(8) 0.43306(7) 0.66639(7) 0.0196(2) Uani 1 1 d . . . . .
H21 H 0.840093 0.437442 0.619709 0.024 Uiso 1 1 calc R U . . .
Li1 Li 0.87261(16) 0.50538(12) 0.32182(13) 0.0194(4) Uani 1 1 d . . . . .
O7 O 0.4875(6) 0.5539(5) 0.5043(4) 0.0293(10) Uani 0.686(6) 1 d D U P B 1
O5 O 0.4966(8) 0.3704(5) 0.5231(5) 0.0256(11) Uani 0.57(5) 1 d D U P B 1
O4 O 0.50492(18) 0.49009(11) 0.65335(13) 0.0319(4) Uani 0.877(4) 1 d D U P B 1
O6 O 0.3347(6) 0.4638(4) 0.5722(4) 0.0269(10) Uani 0.668(7) 1 d D U P B 1
C51 C 0.5550(8) 0.2766(8) 0.4466(7) 0.0333(15) Uani 0.57(5) 1 d D U P B 1
H51A H 0.618028 0.283280 0.445166 0.040 Uiso 0.57(5) 1 calc R U P B 1
H51B H 0.536400 0.246384 0.405884 0.040 Uiso 0.57(5) 1 calc R U P B 1
C60 C 0.5304(5) 0.6242(4) 0.5253(4) 0.0400(12) Uani 0.686(6) 1 d D U P B 1
H60A H 0.589178 0.626558 0.506130 0.048 Uiso 0.686(6) 1 calc R U P B 1
H60B H 0.533652 0.627724 0.576235 0.048 Uiso 0.686(6) 1 calc R U P B 1
C46 C 0.52032(16) 0.54578(19) 0.76425(15) 0.0515(7) Uani 0.877(4) 1 d D U P B 1
H46A H 0.483907 0.554934 0.805271 0.062 Uiso 0.877(4) 1 calc R U P B 1
H46B H 0.567037 0.584619 0.763329 0.062 Uiso 0.877(4) 1 calc R U P B 1
C59 C 0.4742(3) 0.68894(19) 0.4957(3) 0.0450(9) Uani 0.686(6) 1 d D U P B 1
H59A H 0.427595 0.703182 0.527927 0.054 Uiso 0.686(6) 1 calc R U P B 1
H59B H 0.508509 0.735661 0.484815 0.054 Uiso 0.686(6) 1 calc R U P B 1
C54 C 0.1979(3) 0.4121(2) 0.6033(2) 0.0307(8) Uani 0.668(7) 1 d D U P B 1
H54A H 0.198959 0.355191 0.596672 0.037 Uiso 0.668(7) 1 calc R U P B 1
H54B H 0.149768 0.426006 0.634117 0.037 Uiso 0.668(7) 1 calc R U P B 1
C47 C 0.55611(17) 0.4627(2) 0.76362(13) 0.0501(7) Uani 0.877(4) 1 d D U P B 1
H47A H 0.608111 0.457927 0.792593 0.060 Uiso 0.877(4) 1 calc R U P B 1
H47B H 0.512775 0.424474 0.778984 0.060 Uiso 0.877(4) 1 calc R U P B 1
C55 C 0.19197(15) 0.45458(16) 0.53459(17) 0.0341(7) Uani 0.668(7) 1 d D U P B 1
H55A H 0.156962 0.424881 0.501180 0.041 Uiso 0.668(7) 1 calc R U P B 1
H55B H 0.166318 0.506629 0.540686 0.041 Uiso 0.668(7) 1 calc R U P B 1
C48 C 0.57650(13) 0.45392(14) 0.68822(12) 0.0320(4) Uani 0.877(4) 1 d D U P B 1
H48A H 0.630934 0.480386 0.676589 0.038 Uiso 0.877(4) 1 calc R U P B 1
H48B H 0.581224 0.398516 0.675424 0.038 Uiso 0.877(4) 1 calc R U P B 1
C56 C 0.2825(4) 0.4606(3) 0.5108(3) 0.0288(8) Uani 0.668(7) 1 d D U P B 1
H56A H 0.298067 0.415005 0.482483 0.035 Uiso 0.668(7) 1 calc R U P B 1
H56B H 0.290584 0.508003 0.482752 0.035 Uiso 0.668(7) 1 calc R U P B 1
C52 C 0.5095(9) 0.3542(8) 0.4502(6) 0.0295(14) Uani 0.57(5) 1 d D U P B 1
H52A H 0.544855 0.395235 0.428611 0.035 Uiso 0.57(5) 1 calc R U P B 1
H52B H 0.453737 0.351657 0.425858 0.035 Uiso 0.57(5) 1 calc R U P B 1
C50 C 0.5262(9) 0.2378(6) 0.5142(8) 0.0326(15) Uani 0.57(5) 1 d D U P B 1
H50A H 0.468506 0.214423 0.509667 0.039 Uiso 0.57(5) 1 calc R U P B 1
H50B H 0.567401 0.197547 0.529269 0.039 Uiso 0.57(5) 1 calc R U P B 1
C58 C 0.4387(2) 0.6515(2) 0.4302(2) 0.0422(8) Uani 0.686(6) 1 d D U P B 1
H58A H 0.375304 0.654503 0.429256 0.051 Uiso 0.686(6) 1 calc R U P B 1
H58B H 0.461676 0.677427 0.388551 0.051 Uiso 0.686(6) 1 calc R U P B 1
C45 C 0.46782(17) 0.54814(12) 0.69821(13) 0.0409(5) Uani 0.877(4) 1 d D U P B 1
H45A H 0.406947 0.536049 0.707885 0.049 Uiso 0.877(4) 1 calc R U P B 1
H45B H 0.471153 0.600085 0.676655 0.049 Uiso 0.877(4) 1 calc R U P B 1
C49 C 0.5254(9) 0.3052(5) 0.5626(6) 0.0242(12) Uani 0.57(5) 1 d D U P B 1
H49A H 0.486080 0.295252 0.601701 0.029 Uiso 0.57(5) 1 calc R U P B 1
H49B H 0.583640 0.314793 0.581135 0.029 Uiso 0.57(5) 1 calc R U P B 1
C53 C 0.2842(6) 0.4422(8) 0.6315(5) 0.0323(14) Uani 0.668(7) 1 d D U P B 1
H53A H 0.274872 0.487551 0.661907 0.039 Uiso 0.668(7) 1 calc R U P B 1
H53B H 0.313554 0.401199 0.658310 0.039 Uiso 0.668(7) 1 calc R U P B 1
C57 C 0.46835(17) 0.56785(15) 0.43365(14) 0.0328(6) Uani 0.686(6) 1 d D U P B 1
H57A H 0.422598 0.532468 0.417482 0.039 Uiso 0.686(6) 1 calc R U P B 1
H57B H 0.519896 0.560022 0.404677 0.039 Uiso 0.686(6) 1 calc R U P B 1
Li2 Li 0.45946(17) 0.46774(16) 0.56283(16) 0.0259(5) Uani 1 1 d . . . . .
O6X O 0.3318(11) 0.4507(9) 0.5676(9) 0.0246(17) Uani 0.332(7) 1 d D U P B 2
C56X C 0.2877(7) 0.4426(6) 0.5039(7) 0.0285(16) Uani 0.332(7) 1 d D U P B 2
H56C H 0.321592 0.410061 0.471948 0.034 Uiso 0.332(7) 1 calc R U P B 2
H56D H 0.279499 0.494164 0.482403 0.034 Uiso 0.332(7) 1 calc R U P B 2
C55X C 0.2030(3) 0.4059(3) 0.5172(3) 0.0311(12) Uani 0.332(7) 1 d D U P B 2
H55C H 0.206000 0.348910 0.511793 0.037 Uiso 0.332(7) 1 calc R U P B 2
H55D H 0.158450 0.426746 0.485876 0.037 Uiso 0.332(7) 1 calc R U P B 2
C54X C 0.1858(6) 0.4285(6) 0.5913(5) 0.0378(17) Uani 0.332(7) 1 d D U P B 2
H54C H 0.154136 0.386800 0.615465 0.045 Uiso 0.332(7) 1 calc R U P B 2
H54D H 0.151332 0.476668 0.593383 0.045 Uiso 0.332(7) 1 calc R U P B 2
C53X C 0.2735(11) 0.4411(12) 0.6245(9) 0.0236(17) Uani 0.332(7) 1 d D U P B 2
H53C H 0.273047 0.487834 0.654145 0.028 Uiso 0.332(7) 1 calc R U P B 2
H53D H 0.289857 0.395735 0.652960 0.028 Uiso 0.332(7) 1 calc R U P B 2
O7X O 0.4764(14) 0.5590(10) 0.5054(12) 0.033(2) Uani 0.314(6) 1 d D U P B 2
C57X C 0.4178(4) 0.5987(3) 0.4588(4) 0.0397(14) Uani 0.314(6) 1 d D U P B 2
H57C H 0.358533 0.596648 0.477004 0.048 Uiso 0.314(6) 1 calc R U P B 2
H57D H 0.418576 0.573780 0.412761 0.048 Uiso 0.314(6) 1 calc R U P B 2
C58X C 0.4474(4) 0.6807(4) 0.4535(5) 0.0339(13) Uani 0.314(6) 1 d D U P B 2
H58C H 0.398222 0.717035 0.452768 0.041 Uiso 0.314(6) 1 calc R U P B 2
H58D H 0.482618 0.688844 0.411712 0.041 Uiso 0.314(6) 1 calc R U P B 2
C59X C 0.5012(5) 0.6909(4) 0.5197(5) 0.0357(14) Uani 0.314(6) 1 d D U P B 2
H59C H 0.544268 0.732692 0.514481 0.043 Uiso 0.314(6) 1 calc R U P B 2
H59D H 0.464637 0.701925 0.560235 0.043 Uiso 0.314(6) 1 calc R U P B 2
C60X C 0.5433(9) 0.6117(7) 0.5249(11) 0.037(2) Uani 0.314(6) 1 d D U P B 2
H60C H 0.592820 0.607630 0.493160 0.044 Uiso 0.314(6) 1 calc R U P B 2
H60D H 0.563058 0.601360 0.572590 0.044 Uiso 0.314(6) 1 calc R U P B 2
O4X O 0.5043(9) 0.4673(10) 0.6559(8) 0.030(2) Uani 0.123(4) 1 d D U P B 2
C48X C 0.4541(11) 0.4492(13) 0.7168(9) 0.048(3) Uani 0.123(4) 1 d D U P B 2
H48C H 0.440952 0.393117 0.718111 0.057 Uiso 0.123(4) 1 calc R U P B 2
H48D H 0.399403 0.478278 0.715995 0.057 Uiso 0.123(4) 1 calc R U P B 2
C47X C 0.5057(11) 0.4718(13) 0.7792(9) 0.048(3) Uani 0.123(4) 1 d D U P B 2
H47C H 0.469894 0.499951 0.813114 0.058 Uiso 0.123(4) 1 calc R U P B 2
H47D H 0.530876 0.425570 0.801757 0.058 Uiso 0.123(4) 1 calc R U P B 2
C46X C 0.5716(10) 0.5213(12) 0.7515(8) 0.043(2) Uani 0.123(4) 1 d D U P B 2
H46C H 0.624501 0.517649 0.779543 0.052 Uiso 0.123(4) 1 calc R U P B 2
H46D H 0.552284 0.575989 0.750953 0.052 Uiso 0.123(4) 1 calc R U P B 2
C45X C 0.5882(9) 0.4925(13) 0.6778(8) 0.039(2) Uani 0.123(4) 1 d D U P B 2
H45C H 0.610093 0.534749 0.648060 0.046 Uiso 0.123(4) 1 calc R U P B 2
H45D H 0.629658 0.449046 0.677458 0.046 Uiso 0.123(4) 1 calc R U P B 2
O3X O 0.9437(12) 0.5197(10) 0.4037(6) 0.0174(16) Uani 0.32(2) 1 d D U P A 2
C41X C 1.0091(10) 0.5762(10) 0.4206(9) 0.028(2) Uani 0.32(2) 1 d D U P A 2
H41C H 0.991413 0.628404 0.404735 0.033 Uiso 0.32(2) 1 calc R U P A 2
H41D H 1.063821 0.562589 0.397706 0.033 Uiso 0.32(2) 1 calc R U P A 2
C43X C 0.9658(14) 0.5066(11) 0.5224(10) 0.028(2) Uani 0.32(2) 1 d D U P A 2
H43C H 0.995210 0.476570 0.558933 0.034 Uiso 0.32(2) 1 calc R U P A 2
H43D H 0.908581 0.523120 0.539012 0.034 Uiso 0.32(2) 1 calc R U P A 2
C44X C 0.9603(13) 0.4619(9) 0.4553(9) 0.028(2) Uani 0.32(2) 1 d D U P A 2
H44C H 1.014758 0.434544 0.445731 0.034 Uiso 0.32(2) 1 calc R U P A 2
H44D H 0.913187 0.423465 0.456962 0.034 Uiso 0.32(2) 1 calc R U P A 2
C42X C 1.0199(11) 0.5756(8) 0.4976(5) 0.038(2) Uani 0.32(2) 1 d D U P A 2
H42C H 0.998992 0.624626 0.518045 0.046 Uiso 0.32(2) 1 calc R U P A 2
H42D H 1.080906 0.568470 0.510218 0.046 Uiso 0.32(2) 1 calc R U P A 2
O5X O 0.4986(11) 0.3738(8) 0.5177(9) 0.033(2) Uani 0.43(5) 1 d D U P B 2
C51X C 0.5509(11) 0.2890(10) 0.4339(10) 0.036(2) Uani 0.43(5) 1 d D U P B 2
H51C H 0.613727 0.295612 0.430042 0.043 Uiso 0.43(5) 1 calc R U P B 2
H51D H 0.529338 0.263984 0.391312 0.043 Uiso 0.43(5) 1 calc R U P B 2
C52X C 0.5076(13) 0.3657(10) 0.4452(8) 0.031(2) Uani 0.43(5) 1 d D U P B 2
H52C H 0.542956 0.408398 0.426291 0.038 Uiso 0.43(5) 1 calc R U P B 2
H52D H 0.450833 0.366661 0.422474 0.038 Uiso 0.43(5) 1 calc R U P B 2
C50X C 0.5280(11) 0.2412(8) 0.4971(11) 0.0329(19) Uani 0.43(5) 1 d D U P B 2
H50C H 0.471428 0.215717 0.491970 0.039 Uiso 0.43(5) 1 calc R U P B 2
H50D H 0.572119 0.201468 0.507021 0.039 Uiso 0.43(5) 1 calc R U P B 2
C49X C 0.5261(13) 0.3032(9) 0.5516(10) 0.034(2) Uani 0.43(5) 1 d D U P B 2
H49C H 0.485599 0.289027 0.588844 0.041 Uiso 0.43(5) 1 calc R U P B 2
H49D H 0.583808 0.310151 0.571973 0.041 Uiso 0.43(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
O1 C33 1.4427(18) . ?
O1 C36 1.443(2) . ?
O1 Li1 1.956(3) . ?
O2 C37 1.4447(17) . ?
O2 C40 1.4514(16) . ?
O2 Li1 1.986(2) . ?
O3 C41 1.452(8) . ?
O3 C44 1.435(7) . ?
O3 Li1 1.980(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.512(2) . ?
C25 C24 1.423(2) . ?
C25 C26 1.428(2) . ?
C25 C30 1.4287(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(2) . ?
C8 C7 1.386(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.502(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.421(2) . ?
C10 C11 1.382(2) . ?
C9 C14 1.4255(17) . ?
C29 H29 0.9500 . ?
C29 C28 1.4296(19) . ?
C29 C30 1.3725(19) . ?
C1 H1 0.9500 . ?
C1 C6 1.4262(17) . ?
C1 C2 1.3757(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(2) . ?
C5 C4 1.374(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.521(3) . ?
C35 C36 1.521(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C23 C20 1.435(2) . ?
C12 C13 1.420(2) . ?
C12 C15 1.438(2) . ?
C12 C11 1.418(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.371(2) . ?
C27 C28 1.4290(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.520(2) . ?
C39 C40 1.519(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(2) . ?
C31 C28 1.428(2) . ?
C31 Li1 2.443(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.506(8) . ?
C43 C42 1.516(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.374(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.441(2) . ?
C22 H22 0.9500 . ?
C22 C17 1.419(2) . ?
C22 C21 1.3801(18) . ?
C17 C18 1.419(2) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.380(2) . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C3 1.4214(19) . ?
C32 Li1 2.742(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.522(2) . ?
C30 H30 0.9500 . ?
C6 C7 1.4304(19) . ?
C7 H7 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.416(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C20 C21 1.4236(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.4270(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C3 C4 1.4260(18) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
Li1 O3X 1.953(13) . ?
O7 C60 1.443(8) . ?
O7 C57 1.422(8) . ?
O7 Li2 1.921(8) . ?
O5 C52 1.454(10) . ?
O5 C49 1.434(9) . ?
O5 Li2 1.935(8) . ?
O4 C48 1.447(3) . ?
O4 C45 1.447(3) . ?
O4 Li2 1.932(4) . ?
O6 C56 1.443(8) . ?
O6 C53 1.443(9) . ?
O6 Li2 1.956(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.517(10) . ?
C51 C50 1.540(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.533(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.538(4) . ?
C46 C45 1.520(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.528(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.522(5) . ?
C54 C53 1.542(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.503(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.488(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.494(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.517(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Li2 O6X 2.015(17) . ?
Li2 O7X 1.946(18) . ?
Li2 O4X 1.935(17) . ?
Li2 O5X 1.940(13) . ?
O6X C56X 1.421(15) . ?
O6X C53X 1.440(16) . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C56X C55X 1.486(11) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C55X C54X 1.514(11) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X C53X 1.527(15) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
O7X C57X 1.457(16) . ?
O7X C60X 1.435(17) . ?
C57X H57C 0.9900 . ?
C57X H57D 0.9900 . ?
C57X C58X 1.491(9) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C58X C59X 1.543(12) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C59X C60X 1.520(13) . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
O4X C48X 1.451(19) . ?
O4X C45X 1.443(19) . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C48X C47X 1.504(19) . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
C47X C46X 1.44(2) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C46X C45X 1.534(18) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
O3X C41X 1.448(16) . ?
O3X C44X 1.435(16) . ?
C41X H41C 0.9900 . ?
C41X H41D 0.9900 . ?
C41X C42X 1.503(16) . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
C43X C44X 1.515(17) . ?
C43X C42X 1.536(17) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
O5X C52X 1.419(14) . ?
O5X C49X 1.448(14) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C51X C52X 1.501(14) . ?
C51X C50X 1.521(14) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C50X C49X 1.504(13) . ?
C49X H49C 0.9900 . ?
C49X H49D 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
C33 O1 C36 108.67(12) . . ?
C33 O1 Li1 122.64(12) . . ?
C36 O1 Li1 128.51(13) . . ?
C37 O2 C40 109.96(10) . . ?
C37 O2 Li1 122.25(11) . . ?
C40 O2 Li1 124.48(11) . . ?
C41 O3 Li1 122.1(6) . . ?
C44 O3 C41 107.5(6) . . ?
C44 O3 Li1 129.2(5) . . ?
O1 C33 H33A 110.8 . . ?
O1 C33 H33B 110.8 . . ?
O1 C33 C34 104.89(13) . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C24 C25 C26 120.16(12) . . ?
C24 C25 C30 124.44(13) . . ?
C26 C25 C30 115.20(13) . . ?
C9 C8 H8 114.1 . . ?
C7 C8 H8 114.1 . . ?
C7 C8 C9 131.74(12) . . ?
O3 C41 H41A 110.2 . . ?
O3 C41 H41B 110.2 . . ?
O3 C41 C42 107.4(5) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C11 C10 C9 122.65(12) . . ?
C10 C9 C8 119.55(12) . . ?
C10 C9 C14 115.23(13) . . ?
C14 C9 C8 124.91(13) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C30 C29 C28 122.28(11) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.18(13) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.53(12) . . ?
H35A C35 H35B 109.2 . . ?
C34 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C36 C35 H35B 111.3 . . ?
C36 C35 C34 102.46(14) . . ?
C24 C23 H23 113.8 . . ?
C24 C23 C20 132.34(12) . . ?
C20 C23 H23 113.8 . . ?
C13 C12 C15 124.35(13) . . ?
C11 C12 C13 115.77(13) . . ?
C11 C12 C15 119.72(14) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.05(13) . . ?
C28 C27 H27 119.0 . . ?
H39A C39 H39B 109.2 . . ?
C38 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
C40 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
C40 C39 C38 102.37(11) . . ?
C32 C31 H31 114.5 . . ?
C32 C31 C28 130.91(13) . . ?
C32 C31 Li1 86.50(10) . . ?
C28 C31 H31 114.5 . . ?
C28 C31 Li1 98.55(11) . . ?
Li1 C31 H31 83.9 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.57(12) . . ?
C14 C13 H13 118.7 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
C44 C43 C42 105.5(5) . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 121.93(13) . . ?
C13 C14 H14 119.0 . . ?
C12 C15 H15 114.4 . . ?
C16 C15 C12 131.21(14) . . ?
C16 C15 H15 114.4 . . ?
C15 C16 H16 113.8 . . ?
C15 C16 C17 132.38(15) . . ?
C17 C16 H16 113.8 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C17 121.84(12) . . ?
C22 C17 C16 124.90(13) . . ?
C18 C17 C16 119.33(14) . . ?
C18 C17 C22 115.63(13) . . ?
C25 C24 H24 113.8 . . ?
C23 C24 C25 132.47(12) . . ?
C23 C24 H24 113.8 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.28(14) . . ?
C19 C18 H18 118.9 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.46(12) . . ?
C27 C26 H26 118.8 . . ?
C31 C32 H32 113.9 . . ?
C31 C32 C3 132.26(13) . . ?
C31 C32 Li1 62.81(9) . . ?
C3 C32 H32 113.9 . . ?
C3 C32 Li1 99.39(10) . . ?
Li1 C32 H32 111.3 . . ?
C27 C28 C29 115.20(13) . . ?
C31 C28 C29 124.08(12) . . ?
C31 C28 C27 120.50(13) . . ?
O2 C37 H37A 110.8 . . ?
O2 C37 H37B 110.8 . . ?
O2 C37 C38 104.90(11) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.13(13) . . ?
C29 C30 H30 118.9 . . ?
C1 C6 C7 124.40(13) . . ?
C5 C6 C1 115.36(12) . . ?
C5 C6 C7 120.05(12) . . ?
C8 C7 C6 131.56(13) . . ?
C8 C7 H7 114.2 . . ?
C6 C7 H7 114.2 . . ?
C33 C34 C35 101.49(13) . . ?
C33 C34 H34A 111.5 . . ?
C33 C34 H34B 111.5 . . ?
C35 C34 H34A 111.5 . . ?
C35 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?
C10 C11 C12 121.55(13) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.02(12) . . ?
C20 C19 H19 119.0 . . ?
O1 C36 C35 106.89(14) . . ?
O1 C36 H36A 110.3 . . ?
O1 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C19 C20 C23 119.82(12) . . ?
C19 C20 C21 115.55(13) . . ?
C21 C20 C23 124.23(13) . . ?
C39 C38 C37 101.88(11) . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.3 . . ?
O3 C44 C43 105.2(6) . . ?
O3 C44 H44A 110.7 . . ?
O3 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O2 C40 C39 105.46(11) . . ?
O2 C40 H40A 110.6 . . ?
O2 C40 H40B 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.24(11) . . ?
C3 C2 H2 118.9 . . ?
C41 C42 C43 105.0(4) . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C32 C3 C2 124.51(12) . . ?
C32 C3 C4 119.85(13) . . ?
C4 C3 C2 115.29(12) . . ?
C5 C4 C3 122.15(13) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C22 C21 C20 122.24(13) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
O1 Li1 O2 103.01(12) . . ?
O1 Li1 O3 104.8(3) . . ?
O1 Li1 C31 103.58(10) . . ?
O1 Li1 C32 126.21(12) . . ?
O2 Li1 C31 124.05(12) . . ?
O2 Li1 C32 95.69(10) . . ?
O3 Li1 O2 103.1(2) . . ?
O3 Li1 C31 116.1(3) . . ?
O3 Li1 C32 119.4(3) . . ?
C31 Li1 C32 30.69(5) . . ?
O3X Li1 O1 107.7(6) . . ?
O3X Li1 O2 100.7(4) . . ?
O3X Li1 C31 116.3(5) . . ?
O3X Li1 C32 117.6(6) . . ?
C60 O7 Li2 126.0(6) . . ?
C57 O7 C60 103.2(6) . . ?
C57 O7 Li2 130.7(5) . . ?
C52 O5 Li2 126.5(7) . . ?
C49 O5 C52 109.0(7) . . ?
C49 O5 Li2 124.1(6) . . ?
C48 O4 C45 109.0(2) . . ?
C48 O4 Li2 128.45(18) . . ?
C45 O4 Li2 122.50(19) . . ?
C56 O6 C53 109.8(6) . . ?
C56 O6 Li2 119.1(6) . . ?
C53 O6 Li2 128.8(6) . . ?
H51A C51 H51B 109.2 . . ?
C52 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C52 C51 C50 102.0(7) . . ?
C50 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
O7 C60 H60A 111.0 . . ?
O7 C60 H60B 111.0 . . ?
O7 C60 C59 103.9(5) . . ?
H60A C60 H60B 109.0 . . ?
C59 C60 H60A 111.0 . . ?
C59 C60 H60B 111.0 . . ?
H46A C46 H46B 109.2 . . ?
C47 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C45 C46 C47 102.35(18) . . ?
C60 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C58 C59 C60 102.2(3) . . ?
C58 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H54A C54 H54B 109.3 . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
C55 C54 C53 101.7(5) . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C46 C47 H47A 111.7 . . ?
C46 C47 H47B 111.7 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 C46 100.3(2) . . ?
C48 C47 H47A 111.7 . . ?
C48 C47 H47B 111.7 . . ?
C54 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 C54 104.3(3) . . ?
C56 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
O4 C48 C47 104.34(19) . . ?
O4 C48 H48A 110.9 . . ?
O4 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O6 C56 C55 106.4(5) . . ?
O6 C56 H56A 110.4 . . ?
O6 C56 H56B 110.4 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O5 C52 C51 106.2(7) . . ?
O5 C52 H52A 110.5 . . ?
O5 C52 H52B 110.5 . . ?
C51 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
H50A C50 H50B 109.3 . . ?
C49 C50 C51 101.4(7) . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C59 C58 H58A 110.8 . . ?
C59 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
C57 C58 C59 104.7(3) . . ?
C57 C58 H58A 110.8 . . ?
C57 C58 H58B 110.8 . . ?
O4 C45 C46 105.8(2) . . ?
O4 C45 H45A 110.6 . . ?
O4 C45 H45B 110.6 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O5 C49 C50 106.1(7) . . ?
O5 C49 H49A 110.5 . . ?
O5 C49 H49B 110.5 . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
O6 C53 C54 106.3(6) . . ?
O6 C53 H53A 110.5 . . ?
O6 C53 H53B 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O7 C57 C58 105.5(4) . . ?
O7 C57 H57A 110.6 . . ?
O7 C57 H57B 110.6 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
O7 Li2 O5 111.6(5) . . ?
O7 Li2 O4 107.4(3) . . ?
O7 Li2 O6 108.0(4) . . ?
O5 Li2 O6 107.7(5) . . ?
O4 Li2 O5 115.2(3) . . ?
O4 Li2 O6 106.7(3) . . ?
O7X Li2 O6X 106.2(8) . . ?
O4X Li2 O6X 108.3(7) . . ?
O4X Li2 O7X 119.2(8) . . ?
O4X Li2 O5X 107.7(7) . . ?
O5X Li2 O6X 102.1(7) . . ?
O5X Li2 O7X 112.0(9) . . ?
C56X O6X Li2 116.9(11) . . ?
C56X O6X C53X 110.4(12) . . ?
C53X O6X Li2 132.6(12) . . ?
O6X C56X H56C 109.9 . . ?
O6X C56X H56D 109.9 . . ?
O6X C56X C55X 108.8(10) . . ?
H56C C56X H56D 108.3 . . ?
C55X C56X H56C 109.9 . . ?
C55X C56X H56D 109.9 . . ?
C56X C55X H55C 111.3 . . ?
C56X C55X H55D 111.3 . . ?
C56X C55X C54X 102.2(6) . . ?
H55C C55X H55D 109.2 . . ?
C54X C55X H55C 111.3 . . ?
C54X C55X H55D 111.3 . . ?
C55X C54X H54C 110.5 . . ?
C55X C54X H54D 110.5 . . ?
C55X C54X C53X 106.1(9) . . ?
H54C C54X H54D 108.7 . . ?
C53X C54X H54C 110.5 . . ?
C53X C54X H54D 110.5 . . ?
O6X C53X C54X 105.0(12) . . ?
O6X C53X H53C 110.7 . . ?
O6X C53X H53D 110.7 . . ?
C54X C53X H53C 110.7 . . ?
C54X C53X H53D 110.7 . . ?
H53C C53X H53D 108.8 . . ?
C57X O7X Li2 130.6(12) . . ?
C60X O7X Li2 117.4(12) . . ?
C60X O7X C57X 108.8(13) . . ?
O7X C57X H57C 110.3 . . ?
O7X C57X H57D 110.3 . . ?
O7X C57X C58X 107.1(9) . . ?
H57C C57X H57D 108.6 . . ?
C58X C57X H57C 110.3 . . ?
C58X C57X H57D 110.3 . . ?
C57X C58X H58C 111.2 . . ?
C57X C58X H58D 111.2 . . ?
C57X C58X C59X 102.7(5) . . ?
H58C C58X H58D 109.1 . . ?
C59X C58X H58C 111.2 . . ?
C59X C58X H58D 111.2 . . ?
C58X C59X H59C 111.6 . . ?
C58X C59X H59D 111.6 . . ?
H59C C59X H59D 109.4 . . ?
C60X C59X C58X 100.9(9) . . ?
C60X C59X H59C 111.6 . . ?
C60X C59X H59D 111.6 . . ?
O7X C60X C59X 103.7(12) . . ?
O7X C60X H60C 111.0 . . ?
O7X C60X H60D 111.0 . . ?
C59X C60X H60C 111.0 . . ?
C59X C60X H60D 111.0 . . ?
H60C C60X H60D 109.0 . . ?
C48X O4X Li2 124.4(11) . . ?
C45X O4X Li2 127.0(12) . . ?
C45X O4X C48X 108.3(14) . . ?
O4X C48X H48C 110.1 . . ?
O4X C48X H48D 110.1 . . ?
O4X C48X C47X 108.1(14) . . ?
H48C C48X H48D 108.4 . . ?
C47X C48X H48C 110.1 . . ?
C47X C48X H48D 110.1 . . ?
C48X C47X H47C 111.0 . . ?
C48X C47X H47D 111.0 . . ?
H47C C47X H47D 109.0 . . ?
C46X C47X C48X 103.6(13) . . ?
C46X C47X H47C 111.0 . . ?
C46X C47X H47D 111.0 . . ?
C47X C46X H46C 110.5 . . ?
C47X C46X H46D 110.5 . . ?
C47X C46X C45X 106.0(14) . . ?
H46C C46X H46D 108.7 . . ?
C45X C46X H46C 110.5 . . ?
C45X C46X H46D 110.5 . . ?
O4X C45X C46X 102.7(12) . . ?
O4X C45X H45C 111.2 . . ?
O4X C45X H45D 111.2 . . ?
C46X C45X H45C 111.2 . . ?
C46X C45X H45D 111.2 . . ?
H45C C45X H45D 109.1 . . ?
C41X O3X Li1 131.9(10) . . ?
C44X O3X Li1 125.5(11) . . ?
C44X O3X C41X 100.6(12) . . ?
O3X C41X H41C 110.2 . . ?
O3X C41X H41D 110.2 . . ?
O3X C41X C42X 107.3(11) . . ?
H41C C41X H41D 108.5 . . ?
C42X C41X H41C 110.2 . . ?
C42X C41X H41D 110.2 . . ?
H43C C43X H43D 109.7 . . ?
C44X C43X H43C 112.0 . . ?
C44X C43X H43D 112.0 . . ?
C44X C43X C42X 99.0(12) . . ?
C42X C43X H43C 112.0 . . ?
C42X C43X H43D 112.0 . . ?
O3X C44X C43X 104.8(13) . . ?
O3X C44X H44C 110.8 . . ?
O3X C44X H44D 110.8 . . ?
C43X C44X H44C 110.8 . . ?
C43X C44X H44D 110.8 . . ?
H44C C44X H44D 108.9 . . ?
C41X C42X C43X 104.8(10) . . ?
C41X C42X H42C 110.8 . . ?
C41X C42X H42D 110.8 . . ?
C43X C42X H42C 110.8 . . ?
C43X C42X H42D 110.8 . . ?
H42C C42X H42D 108.9 . . ?
C52X O5X Li2 124.0(10) . . ?
C52X O5X C49X 109.7(10) . . ?
C49X O5X Li2 126.2(10) . . ?
H51C C51X H51D 108.9 . . ?
C52X C51X H51C 110.8 . . ?
C52X C51X H51D 110.8 . . ?
C52X C51X C50X 104.8(10) . . ?
C50X C51X H51C 110.8 . . ?
C50X C51X H51D 110.8 . . ?
O5X C52X C51X 106.0(11) . . ?
O5X C52X H52C 110.5 . . ?
O5X C52X H52D 110.5 . . ?
C51X C52X H52C 110.5 . . ?
C51X C52X H52D 110.5 . . ?
H52C C52X H52D 108.7 . . ?
C51X C50X H50C 111.6 . . ?
C51X C50X H50D 111.6 . . ?
H50C C50X H50D 109.4 . . ?
C49X C50X C51X 100.6(10) . . ?
C49X C50X H50C 111.6 . . ?
C49X C50X H50D 111.6 . . ?
O5X C49X C50X 106.5(10) . . ?
O5X C49X H49C 110.4 . . ?
O5X C49X H49D 110.4 . . ?
C50X C49X H49C 110.4 . . ?
C50X C49X H49D 110.4 . . ?
H49C C49X H49D 108.6 . . ?

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
O1 C33 C34 C35 38.05(16) . . . . ?
O2 C37 C38 C39 -34.08(16) . . . . ?
O3 C41 C42 C43 6.6(8) . . . . ?
C33 O1 C36 C35 0.42(19) . . . . ?
C8 C9 C14 C13 -178.16(13) . . . . ?
C41 O3 C44 C43 31.3(10) . . . . ?
C10 C9 C14 C13 -4.53(19) . . . . ?
C9 C8 C7 C6 -19.8(3) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C1 C6 C7 C8 -19.9(2) . . . . ?
C1 C2 C3 C32 176.81(13) . . . . ?
C1 C2 C3 C4 3.53(19) . . . . ?
C5 C6 C7 C8 165.40(15) . . . . ?
C23 C20 C21 C22 -177.45(13) . . . . ?
C12 C13 C14 C9 0.2(2) . . . . ?
C12 C15 C16 C17 14.8(3) . . . . ?
C31 C32 C3 C2 17.7(3) . . . . ?
C31 C32 C3 C4 -169.35(16) . . . . ?
C13 C12 C15 C16 23.9(3) . . . . ?
C13 C12 C11 C10 -4.0(2) . . . . ?
C15 C12 C13 C14 179.49(13) . . . . ?
C15 C12 C11 C10 -179.60(14) . . . . ?
C15 C16 C17 C22 16.9(3) . . . . ?
C15 C16 C17 C18 -167.56(17) . . . . ?
C16 C17 C18 C19 178.32(14) . . . . ?
C22 C17 C18 C19 -5.7(2) . . . . ?
C17 C22 C21 C20 -0.6(2) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C24 C25 C26 C27 -179.13(13) . . . . ?
C24 C25 C30 C29 178.85(12) . . . . ?
C24 C23 C20 C19 167.57(15) . . . . ?
C24 C23 C20 C21 -20.0(2) . . . . ?
C18 C19 C20 C23 177.88(14) . . . . ?
C18 C19 C20 C21 4.8(2) . . . . ?
C26 C25 C24 C23 172.01(14) . . . . ?
C26 C25 C30 C29 -6.38(18) . . . . ?
C26 C27 C28 C29 -7.17(18) . . . . ?
C26 C27 C28 C31 177.92(13) . . . . ?
C32 C31 C28 C29 15.0(2) . . . . ?
C32 C31 C28 C27 -170.58(15) . . . . ?
C32 C3 C4 C5 -177.18(13) . . . . ?
C28 C29 C30 C25 0.13(19) . . . . ?
C28 C27 C26 C25 1.0(2) . . . . ?
C28 C31 C32 C3 20.9(3) . . . . ?
C28 C31 C32 Li1 98.29(17) . . . . ?
C37 O2 C40 C39 8.72(17) . . . . ?
C30 C25 C24 C23 -13.5(2) . . . . ?
C30 C25 C26 C27 5.85(18) . . . . ?
C30 C29 C28 C27 6.63(18) . . . . ?
C30 C29 C28 C31 -178.66(13) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C6 C5 C4 C3 -0.4(2) . . . . ?
C7 C8 C9 C10 170.36(15) . . . . ?
C7 C8 C9 C14 -16.3(2) . . . . ?
C34 C35 C36 O1 23.26(19) . . . . ?
C11 C10 C9 C8 178.63(14) . . . . ?
C11 C10 C9 C14 4.6(2) . . . . ?
C11 C12 C13 C14 4.15(19) . . . . ?
C11 C12 C15 C16 -160.98(16) . . . . ?
C19 C20 C21 C22 -4.76(19) . . . . ?
C36 O1 C33 C34 -24.35(17) . . . . ?
C36 C35 C34 C33 -36.73(16) . . . . ?
C20 C23 C24 C25 -19.8(3) . . . . ?
C38 C39 C40 O2 -29.79(17) . . . . ?
C44 O3 C41 C42 -23.9(10) . . . . ?
C44 C43 C42 C41 12.0(7) . . . . ?
C40 O2 C37 C38 16.08(16) . . . . ?
C40 C39 C38 C37 38.65(17) . . . . ?
C2 C1 C6 C5 -4.41(18) . . . . ?
C2 C1 C6 C7 -179.34(13) . . . . ?
C2 C3 C4 C5 -3.56(19) . . . . ?
C42 C43 C44 O3 -26.5(9) . . . . ?
C4 C5 C6 C1 4.40(19) . . . . ?
C4 C5 C6 C7 179.56(13) . . . . ?
C21 C22 C17 C16 -178.51(14) . . . . ?
C21 C22 C17 C18 5.79(19) . . . . ?
Li1 O1 C33 C34 151.16(13) . . . . ?
Li1 O1 C36 C35 -174.74(14) . . . . ?
Li1 O2 C37 C38 -144.20(14) . . . . ?
Li1 O2 C40 C39 168.47(14) . . . . ?
Li1 O3 C41 C42 144.8(5) . . . . ?
Li1 O3 C44 C43 -136.3(8) . . . . ?
Li1 C31 C32 C3 -77.35(18) . . . . ?
Li1 C31 C28 C29 107.77(13) . . . . ?
Li1 C31 C28 C27 -77.79(13) . . . . ?
Li1 C32 C3 C2 -43.95(15) . . . . ?
Li1 C32 C3 C4 129.05(12) . . . . ?
Li1 O3X C41X C42X 161.1(16) . . . . ?
Li1 O3X C44X C43X -145.3(15) . . . . ?
O7 C60 C59 C58 -31.5(7) . . . . ?
C51 C50 C49 O5 36.2(12) . . . . ?
C60 O7 C57 C58 -41.2(7) . . . . ?
C60 C59 C58 C57 6.8(4) . . . . ?
C46 C47 C48 O4 -40.7(3) . . . . ?
C59 C58 C57 O7 20.5(5) . . . . ?
C54 C55 C56 O6 -29.8(5) . . . . ?
C47 C46 C45 O4 -24.9(3) . . . . ?
C55 C54 C53 O6 -26.1(9) . . . . ?
C48 O4 C45 C46 -0.5(3) . . . . ?
C56 O6 C53 C54 8.6(10) . . . . ?
C52 O5 C49 C50 -20.5(14) . . . . ?
C52 C51 C50 C49 -37.5(11) . . . . ?
C50 C51 C52 O5 26.3(12) . . . . ?
C45 O4 C48 C47 26.5(3) . . . . ?
C45 C46 C47 C48 39.6(3) . . . . ?
C49 O5 C52 C51 -4.3(14) . . . . ?
C53 O6 C56 C55 13.2(8) . . . . ?
C53 C54 C55 C56 33.6(6) . . . . ?
C57 O7 C60 C59 45.7(8) . . . . ?
Li2 O7 C60 C59 -130.9(7) . . . . ?
Li2 O7 C57 C58 135.2(7) . . . . ?
Li2 O5 C52 C51 168.9(9) . . . . ?
Li2 O5 C49 C50 166.0(9) . . . . ?
Li2 O4 C48 C47 -152.3(3) . . . . ?
Li2 O4 C45 C46 178.4(2) . . . . ?
Li2 O6 C56 C55 177.5(4) . . . . ?
Li2 O6 C53 C54 -153.7(6) . . . . ?
Li2 O6X C56X C55X 161.8(8) . . . . ?
Li2 O6X C53X C54X -178.6(12) . . . . ?
Li2 O7X C57X C58X 154.8(16) . . . . ?
Li2 O7X C60X C59X -133.9(14) . . . . ?
Li2 O4X C48X C47X -167.9(14) . . . . ?
Li2 O4X C45X C46X 149.9(14) . . . . ?
Li2 O5X C52X C51X 172.1(13) . . . . ?
Li2 O5X C49X C50X 165.5(13) . . . . ?
O6X C56X C55X C54X 25.8(10) . . . . ?
C56X O6X C53X C54X -1.8(18) . . . . ?
C56X C55X C54X C53X -26.3(11) . . . . ?
C55X C54X C53X O6X 18.0(16) . . . . ?
C53X O6X C56X C55X -15.5(16) . . . . ?
O7X C57X C58X C59X -21.3(13) . . . . ?
C57X O7X C60X C59X 28(2) . . . . ?
C57X C58X C59X C60X 37.0(9) . . . . ?
C58X C59X C60X O7X -39.8(17) . . . . ?
C60X O7X C57X C58X -4(2) . . . . ?
O4X C48X C47X C46X 16(2) . . . . ?
C48X O4X C45X C46X -24(2) . . . . ?
C48X C47X C46X C45X -30(2) . . . . ?
C47X C46X C45X O4X 34(2) . . . . ?
C45X O4X C48X C47X 6(2) . . . . ?
O3X C41X C42X C43X 8.0(17) . . . . ?
C41X O3X C44X C43X 49(2) . . . . ?
C44X O3X C41X C42X -34.6(18) . . . . ?
C44X C43X C42X C41X 20.2(17) . . . . ?
C42X C43X C44X O3X -43.1(19) . . . . ?
C51X C50X C49X O5X 31.3(17) . . . . ?
C52X O5X C49X C50X -17(2) . . . . ?
C52X C51X C50X C49X -34.2(16) . . . . ?
C50X C51X C52X O5X 25.5(18) . . . . ?
C49X O5X C52X C51X -5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.1(12)
2 -0.1(12)
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2272267'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_ABSMU01_2                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;
_vrf_PLAT092_2                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;

_vrf_PLAT906_2                   
;
RESPONSE: 
The K value is large only for very weak reflections with
Fc/Fcmax lower than 0.007.
;

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

_audit_creation_date             2023-04-02
_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         'C56 H72 Na2 O6'
_chemical_formula_sum            'C56 H72 Na2 O6'
_chemical_formula_weight         887.11
_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 0.0007 0.0007 '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 0.0167 0.0116 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8122(3)
_cell_length_b                   26.5491(8)
_cell_length_c                   20.9892(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.8960(10)
_cell_angle_gamma                90
_cell_volume                     4904.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.6984
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8300.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            247080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         24.924
_diffrn_reflns_theta_min         1.267
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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     0.49594
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18722
_reflns_number_total             25085
_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         0.804
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         25085
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.016
_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)+(0.0719P)²+1.3371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1609
_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
O3 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C44X \\sim C41X \\sim C42X
\\sim C43X \\sim O3X: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O1 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim O1X \\sim C33X \\sim C34X
\\sim C35X \\sim C36X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C36) = Uanis(C36X)
Uanis(C33) = Uanis(C33X)
3. Rigid body (RIGU) restrains
 O3, C41, C42, C43, C44, C44X, C41X, C42X, C43X, O3X, O1, C33, C34, C35, C36,
 O1X, C33X, C34X, C35X, C36X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C44X)=Sof(H44C)=Sof(H44D)=Sof(C41X)=Sof(H41C)=Sof(H41D)=Sof(C42X)=
 Sof(H42C)=Sof(H42D)=Sof(C43X)=Sof(H43C)=Sof(H43D)=Sof(O3X)=1-FVAR(1)
 Sof(O3)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(O1X)=Sof(C33X)=Sof(H33C)=Sof(H33D)=Sof(C34X)=
 Sof(H34C)=Sof(H34D)=Sof(C36X)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(O1)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C35X)=Sof(H35C)=Sof(H35D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C44X(H44C,H44D), C41X(H41C,H41D), C42X(H42C,H42D), C43X(H43C,
 H43D), C33X(H33C,H33D), C34X(H34C,H34D), C35X(H35C,H35D), C36X(H36C,H36D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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 0.22737(5) 0.49624(2) 0.84773(2) 0.02268(8) Uani 1 1 d . . . . .
Na2 Na 0.37192(4) 0.72058(2) 0.55214(2) 0.02127(8) Uani 1 1 d . . . . .
O1 O 0.099(2) 0.4532(10) 0.9242(11) 0.036(2) Uani 0.141(3) 1 d . U P A 1
O2 O 0.08221(8) 0.56244(3) 0.81144(4) 0.02381(13) Uani 1 1 d . . . . .
O3 O 0.1675(6) 0.44676(17) 0.75887(17) 0.0228(5) Uani 0.793(10) 1 d . U P A 1
O4 O 0.23509(8) 0.65039(3) 0.56840(4) 0.02917(15) Uani 1 1 d . . . . .
O5 O 0.19787(9) 0.77633(3) 0.58447(3) 0.02820(15) Uani 1 1 d . . . . .
O6 O 0.33897(10) 0.72507(3) 0.44403(3) 0.02881(15) Uani 1 1 d . . . . .
C1 C 0.52412(9) 0.71155(3) 0.67761(4) 0.01679(13) Uani 1 1 d . . . . .
H1 H 0.508124 0.679926 0.657174 0.020 Uiso 1 1 calc R U . . .
C2 C 0.46595(9) 0.71929(3) 0.73642(4) 0.01608(13) Uani 1 1 d . . . . .
H2 H 0.409975 0.692942 0.754915 0.019 Uiso 1 1 calc R U . . .
C3 C 0.48651(10) 0.76530(3) 0.77058(4) 0.01881(14) Uani 1 1 d . . . . .
C4 C 0.56209(11) 0.80409(4) 0.73765(5) 0.02352(16) Uani 1 1 d . . . . .
H4 H 0.572866 0.836295 0.757070 0.028 Uiso 1 1 calc R U . . .
C5 C 0.61992(11) 0.79663(4) 0.67890(5) 0.02381(17) Uani 1 1 d . . . . .
H5 H 0.669816 0.823810 0.659242 0.029 Uiso 1 1 calc R U . . .
C6 C 0.60783(9) 0.74952(4) 0.64623(4) 0.01986(15) Uani 1 1 d . . . . .
C7 C 0.66379(10) 0.74479(4) 0.58346(5) 0.02395(17) Uani 1 1 d . . . . .
H7 H 0.701416 0.775349 0.566772 0.029 Uiso 1 1 calc R U . . .
C8 C 0.67325(10) 0.70387(4) 0.54249(4) 0.02521(19) Uani 1 1 d . . . . .
H8 H 0.682345 0.712760 0.499003 0.030 Uiso 1 1 calc R U . . .
C9 C 0.67173(9) 0.65078(4) 0.55413(4) 0.02144(16) Uani 1 1 d . . . . .
C10 C 0.63910(10) 0.61576(5) 0.50379(4) 0.0267(2) Uani 1 1 d . . . . .
H10 H 0.615325 0.628298 0.462081 0.032 Uiso 1 1 calc R U . . .
C11 C 0.64074(10) 0.56462(5) 0.51329(4) 0.02625(19) Uani 1 1 d . . . . .
H11 H 0.617614 0.542953 0.478113 0.031 Uiso 1 1 calc R U . . .
C12 C 0.67615(9) 0.54309(4) 0.57443(4) 0.02077(16) Uani 1 1 d . . . . .
C13 C 0.71987(9) 0.57789(4) 0.62370(4) 0.01756(14) Uani 1 1 d . . . . .
H13 H 0.752013 0.565223 0.664511 0.021 Uiso 1 1 calc R U . . .
C14 C 0.71720(9) 0.62898(4) 0.61431(4) 0.01780(14) Uani 1 1 d . . . . .
H14 H 0.746499 0.650550 0.648888 0.021 Uiso 1 1 calc R U . . .
C15 C 0.67975(11) 0.48957(4) 0.58252(5) 0.02488(18) Uani 1 1 d . . . . .
H15 H 0.678789 0.471005 0.543813 0.030 Uiso 1 1 calc R U . . .
C16 C 0.68440(11) 0.46026(4) 0.63706(5) 0.02479(17) Uani 1 1 d . . . . .
H16 H 0.719562 0.426860 0.630965 0.030 Uiso 1 1 calc R U . . .
C17 C 0.64581(10) 0.47117(3) 0.70098(4) 0.01946(14) Uani 1 1 d . . . . .
C18 C 0.69010(11) 0.43771(4) 0.75156(5) 0.02440(17) Uani 1 1 d . . . . .
H18 H 0.748636 0.408834 0.742226 0.029 Uiso 1 1 calc R U . . .
C19 C 0.65148(11) 0.44559(3) 0.81331(5) 0.02320(16) Uani 1 1 d . . . . .
H19 H 0.683827 0.421900 0.845086 0.028 Uiso 1 1 calc R U . . .
C20 C 0.56447(9) 0.48809(3) 0.83147(4) 0.01820(14) Uani 1 1 d . . . . .
C21 C 0.51367(9) 0.52026(3) 0.78007(4) 0.01570(13) Uani 1 1 d . . . . .
H21 H 0.451616 0.548391 0.789038 0.019 Uiso 1 1 calc R U . . .
C22 C 0.55129(9) 0.51200(3) 0.71824(4) 0.01605(13) Uani 1 1 d . . . . .
H22 H 0.512979 0.534277 0.685856 0.019 Uiso 1 1 calc R U . . .
C23 C 0.52156(10) 0.49309(4) 0.89598(4) 0.02100(15) Uani 1 1 d . . . . .
H23 H 0.546192 0.464711 0.922054 0.025 Uiso 1 1 calc R U . . .
C24 C 0.45021(10) 0.53198(4) 0.92764(4) 0.01971(15) Uani 1 1 d . . . . .
H24 H 0.402081 0.521621 0.964958 0.024 Uiso 1 1 calc R U . . .
C25 C 0.43638(9) 0.58452(3) 0.91415(3) 0.01672(13) Uani 1 1 d . . . . .
C26 C 0.32859(10) 0.61439(4) 0.94554(4) 0.02047(15) Uani 1 1 d . . . . .
H26 H 0.267123 0.598843 0.975817 0.025 Uiso 1 1 calc R U . . .
C27 C 0.31060(10) 0.66492(4) 0.93349(4) 0.02125(16) Uani 1 1 d . . . . .
H27 H 0.236662 0.683114 0.955536 0.025 Uiso 1 1 calc R U . . .
C28 C 0.39904(9) 0.69103(3) 0.88903(4) 0.01741(13) Uani 1 1 d . . . . .
C29 C 0.51642(9) 0.66214(3) 0.86230(3) 0.01501(12) Uani 1 1 d . . . . .
H29 H 0.584795 0.678449 0.835445 0.018 Uiso 1 1 calc R U . . .
C30 C 0.53403(9) 0.61157(3) 0.87404(4) 0.01530(12) Uani 1 1 d . . . . .
H30 H 0.613789 0.593995 0.854858 0.018 Uiso 1 1 calc R U . . .
C31 C 0.37622(11) 0.74365(4) 0.87810(4) 0.02276(16) Uani 1 1 d . . . . .
H31 H 0.315382 0.759702 0.908207 0.027 Uiso 1 1 calc R U . . .
C32 C 0.42697(11) 0.77537(3) 0.83147(5) 0.02310(16) Uani 1 1 d . . . . .
H32 H 0.421293 0.810150 0.841706 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1091(16) 0.4541(5) 0.9966(5) 0.0420(4) Uani 0.141(3) 1 d . U P A 1
H33A H 0.199215 0.473202 1.013165 0.050 Uiso 0.141(3) 1 calc R U P A 1
H33B H 0.016497 0.468783 1.014034 0.050 Uiso 0.141(3) 1 calc R U P A 1
C34 C 0.122(2) 0.4030(8) 1.0106(9) 0.040(2) Uani 0.141(3) 1 d . U P A 1
H34A H 0.078101 0.394247 1.051533 0.048 Uiso 0.141(3) 1 calc R U P A 1
H34B H 0.228783 0.391152 1.010481 0.048 Uiso 0.141(3) 1 calc R U P A 1
C35 C 0.0327(3) 0.37344(8) 0.95834(10) 0.0290(4) Uani 0.859(3) 1 d . U P A 2
H35A H -0.060744 0.354359 0.966673 0.035 Uiso 0.859(3) 1 calc R U P A 2
H35B H 0.107814 0.350487 0.940174 0.035 Uiso 0.859(3) 1 calc R U P A 2
C36 C 0.0565(10) 0.4022(4) 0.9006(4) 0.0301(3) Uani 0.141(3) 1 d . U P A 1
H36A H -0.026298 0.403870 0.866942 0.036 Uiso 0.141(3) 1 calc R U P A 1
H36B H 0.144953 0.384765 0.883379 0.036 Uiso 0.141(3) 1 calc R U P A 1
C37 C -0.08168(10) 0.56512(4) 0.80644(4) 0.02080(15) Uani 1 1 d . . . . .
H37A H -0.124763 0.556897 0.847835 0.025 Uiso 1 1 calc R U . . .
H37B H -0.123186 0.541224 0.773807 0.025 Uiso 1 1 calc R U . . .
C38 C -0.11943(11) 0.61893(4) 0.78728(5) 0.02343(16) Uani 1 1 d . . . . .
H38A H -0.123244 0.641148 0.825045 0.028 Uiso 1 1 calc R U . . .
H38B H -0.217481 0.620910 0.762217 0.028 Uiso 1 1 calc R U . . .
C39 C 0.01382(11) 0.63251(4) 0.74658(4) 0.02238(16) Uani 1 1 d . . . . .
H39A H -0.001985 0.619543 0.702521 0.027 Uiso 1 1 calc R U . . .
H39B H 0.029707 0.669403 0.745146 0.027 Uiso 1 1 calc R U . . .
C40 C 0.14579(11) 0.60623(4) 0.78182(5) 0.02591(18) Uani 1 1 d . . . . .
H40A H 0.223293 0.596115 0.751768 0.031 Uiso 1 1 calc R U . . .
H40B H 0.193919 0.628800 0.814508 0.031 Uiso 1 1 calc R U . . .
C41 C 0.0981(5) 0.47072(14) 0.70289(16) 0.0294(6) Uani 0.793(10) 1 d . U P A 1
H41A H 0.155345 0.501380 0.692127 0.035 Uiso 0.793(10) 1 calc R U P A 1
H41B H -0.007939 0.480438 0.710525 0.035 Uiso 0.793(10) 1 calc R U P A 1
C42 C 0.1013(4) 0.43351(11) 0.65017(12) 0.0266(4) Uani 0.793(10) 1 d . U P A 1
H42A H 0.092276 0.449884 0.607766 0.032 Uiso 0.793(10) 1 calc R U P A 1
H42B H 0.021111 0.407621 0.653142 0.032 Uiso 0.793(10) 1 calc R U P A 1
C43 C 0.2593(3) 0.41190(13) 0.66451(15) 0.0371(6) Uani 0.793(10) 1 d . U P A 1
H43A H 0.270630 0.378556 0.644181 0.045 Uiso 0.793(10) 1 calc R U P A 1
H43B H 0.339008 0.434859 0.649968 0.045 Uiso 0.793(10) 1 calc R U P A 1
C44 C 0.2655(3) 0.40762(11) 0.73630(15) 0.0310(4) Uani 0.793(10) 1 d . U P A 1
H44A H 0.229401 0.374056 0.749435 0.037 Uiso 0.793(10) 1 calc R U P A 1
H44B H 0.370881 0.412392 0.753928 0.037 Uiso 0.793(10) 1 calc R U P A 1
C45 C 0.08214(11) 0.65023(4) 0.54111(5) 0.02666(18) Uani 1 1 d . . . . .
H45A H 0.071428 0.674079 0.504898 0.032 Uiso 1 1 calc R U . . .
H45B H 0.009130 0.659675 0.573391 0.032 Uiso 1 1 calc R U . . .
C46 C 0.05558(12) 0.59679(5) 0.51874(5) 0.0295(2) Uani 1 1 d . . . . .
H46A H 0.099947 0.590741 0.477016 0.035 Uiso 1 1 calc R U . . .
H46B H -0.054081 0.588514 0.515472 0.035 Uiso 1 1 calc R U . . .
C47 C 0.13875(13) 0.56688(4) 0.57193(6) 0.0307(2) Uani 1 1 d . . . . .
H47A H 0.072913 0.561279 0.608119 0.037 Uiso 1 1 calc R U . . .
H47B H 0.173524 0.533900 0.556164 0.037 Uiso 1 1 calc R U . . .
C48 C 0.27280(12) 0.60061(5) 0.59129(5) 0.0297(2) Uani 1 1 d . . . . .
H48A H 0.290104 0.600847 0.638264 0.036 Uiso 1 1 calc R U . . .
H48B H 0.366221 0.588366 0.572052 0.036 Uiso 1 1 calc R U . . .
C49 C 0.17068(13) 0.77896(5) 0.65166(5) 0.0342(2) Uani 1 1 d . . . . .
H49A H 0.253914 0.797468 0.674847 0.041 Uiso 1 1 calc R U . . .
H49B H 0.164580 0.744684 0.669927 0.041 Uiso 1 1 calc R U . . .
C50 C 0.02125(12) 0.80644(5) 0.65718(5) 0.0300(2) Uani 1 1 d . . . . .
H50A H 0.024341 0.828886 0.694892 0.036 Uiso 1 1 calc R U . . .
H50B H -0.064209 0.782483 0.660075 0.036 Uiso 1 1 calc R U . . .
C51 C 0.00750(12) 0.83678(4) 0.59502(5) 0.02851(19) Uani 1 1 d . . . . .
H51A H -0.099855 0.844577 0.582686 0.034 Uiso 1 1 calc R U . . .
H51B H 0.066259 0.868525 0.598502 0.034 Uiso 1 1 calc R U . . .
C52 C 0.07527(12) 0.80056(4) 0.54833(5) 0.02663(18) Uani 1 1 d . . . . .
H52A H -0.001221 0.775567 0.532680 0.032 Uiso 1 1 calc R U . . .
H52B H 0.113658 0.818909 0.511372 0.032 Uiso 1 1 calc R U . . .
C53 C 0.38232(15) 0.76690(4) 0.40570(5) 0.0314(2) Uani 1 1 d . . . . .
H53A H 0.476180 0.782667 0.424369 0.038 Uiso 1 1 calc R U . . .
H53B H 0.300752 0.792579 0.403483 0.038 Uiso 1 1 calc R U . . .
C54 C 0.40919(15) 0.74664(4) 0.33926(5) 0.0320(2) Uani 1 1 d . . . . .
H54A H 0.504690 0.760094 0.323072 0.038 Uiso 1 1 calc R U . . .
H54B H 0.323708 0.755278 0.308802 0.038 Uiso 1 1 calc R U . . .
C55 C 0.41953(15) 0.68991(4) 0.34985(5) 0.0323(2) Uani 1 1 d . . . . .
H55A H 0.384138 0.671151 0.311130 0.039 Uiso 1 1 calc R U . . .
H55B H 0.524714 0.679476 0.362351 0.039 Uiso 1 1 calc R U . . .
C56 C 0.31470(13) 0.68193(4) 0.40354(5) 0.02710(18) Uani 1 1 d . . . . .
H56A H 0.207554 0.680137 0.387087 0.033 Uiso 1 1 calc R U . . .
H56B H 0.340509 0.650460 0.426958 0.033 Uiso 1 1 calc R U . . .
C44X C 0.2454(13) 0.4068(4) 0.7550(7) 0.0348(16) Uani 0.207(10) 1 d . U P A 2
H44C H 0.186147 0.377714 0.769763 0.042 Uiso 0.207(10) 1 calc R U P A 2
H44D H 0.344445 0.407535 0.779397 0.042 Uiso 0.207(10) 1 calc R U P A 2
C41X C 0.0670(12) 0.4663(5) 0.7115(6) 0.0198(13) Uani 0.207(10) 1 d . U P A 2
H41C H 0.077354 0.502281 0.699873 0.024 Uiso 0.207(10) 1 calc R U P A 2
H41D H -0.040699 0.458770 0.718856 0.024 Uiso 0.207(10) 1 calc R U P A 2
C42X C 0.1367(14) 0.4282(5) 0.6566(6) 0.0315(16) Uani 0.207(10) 1 d . U P A 2
H42C H 0.058964 0.403290 0.641835 0.038 Uiso 0.207(10) 1 calc R U P A 2
H42D H 0.167342 0.447904 0.619345 0.038 Uiso 0.207(10) 1 calc R U P A 2
C43X C 0.2681(9) 0.4026(3) 0.6867(7) 0.0333(15) Uani 0.207(10) 1 d . U P A 2
H43C H 0.363775 0.419199 0.675558 0.040 Uiso 0.207(10) 1 calc R U P A 2
H43D H 0.271224 0.366826 0.673346 0.040 Uiso 0.207(10) 1 calc R U P A 2
O3X O 0.163(2) 0.4533(7) 0.7641(8) 0.0281(18) Uani 0.207(10) 1 d . U P A 2
O1X O 0.1234(3) 0.45327(15) 0.92881(16) 0.0348(4) Uani 0.859(3) 1 d . U P A 2
C33X C 0.1833(3) 0.44387(7) 0.99231(7) 0.0420(4) Uani 0.859(3) 1 d . U P A 2
H33C H 0.169554 0.473831 1.019496 0.050 Uiso 0.859(3) 1 calc R U P A 2
H33D H 0.293205 0.436136 0.992078 0.050 Uiso 0.859(3) 1 calc R U P A 2
C34X C 0.0970(3) 0.39916(10) 1.01776(11) 0.0280(3) Uani 0.859(3) 1 d . U P A 2
H34C H 0.165997 0.376397 1.042855 0.034 Uiso 0.859(3) 1 calc R U P A 2
H34D H 0.014902 0.410466 1.044913 0.034 Uiso 0.859(3) 1 calc R U P A 2
C35X C 0.016(2) 0.3817(7) 0.9468(7) 0.0333(19) Uani 0.141(3) 1 d . U P A 1
H35C H 0.027977 0.344775 0.942599 0.040 Uiso 0.141(3) 1 calc R U P A 1
H35D H -0.093073 0.388968 0.952380 0.040 Uiso 0.141(3) 1 calc R U P A 1
C36X C -0.00171(15) 0.41910(6) 0.91428(6) 0.0301(3) Uani 0.859(3) 1 d . U P A 2
H36C H -0.004906 0.408936 0.868846 0.036 Uiso 0.859(3) 1 calc R U P A 2
H36D H -0.099941 0.434813 0.923725 0.036 Uiso 0.859(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
Na1 O1 2.31(2) . ?
Na1 O2 2.2819(8) . ?
Na1 O3 2.320(4) . ?
Na1 C20 3.0150(10) . ?
Na1 C21 3.0250(9) . ?
Na1 C23 2.7364(10) . ?
Na1 C24 2.6901(9) . ?
Na1 O3X 2.145(17) . ?
Na1 O1X 2.279(4) . ?
Na2 O4 2.2551(9) . ?
Na2 O5 2.2603(8) . ?
Na2 O6 2.2760(8) . ?
Na2 C1 2.9043(9) . ?
Na2 C6 2.8977(10) . ?
Na2 C7 2.6999(10) . ?
Na2 C8 2.7098(10) . ?
O1 C33 1.52(2) . ?
O1 C36 1.48(3) . ?
O2 C37 1.4445(11) . ?
O2 C40 1.4448(12) . ?
O3 C41 1.445(5) . ?
O3 C44 1.446(4) . ?
O4 C45 1.4376(12) . ?
O4 C48 1.4392(13) . ?
O5 C49 1.4441(13) . ?
O5 C52 1.4400(12) . ?
O6 C53 1.4346(14) . ?
O6 C56 1.4359(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.3758(11) . ?
C1 C6 1.4293(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.4234(12) . ?
C3 C4 1.4242(13) . ?
C3 C32 1.4311(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.3723(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4279(14) . ?
C6 C7 1.4354(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3906(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.4307(15) . ?
C9 C10 1.4259(14) . ?
C9 C14 1.4283(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.3722(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4249(13) . ?
C12 C13 1.4252(12) . ?
C12 C15 1.4311(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3707(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3831(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.4302(13) . ?
C17 C18 1.4236(14) . ?
C17 C22 1.4251(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.3725(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.4268(13) . ?
C20 C21 1.4301(11) . ?
C20 C23 1.4302(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.3733(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.3947(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.4272(13) . ?
C25 C26 1.4244(12) . ?
C25 C30 1.4276(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.3728(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.4255(12) . ?
C28 C29 1.4254(11) . ?
C28 C31 1.4283(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.3725(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.3823(14) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.39(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35X 1.69(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34X 1.507(3) . ?
C35 C36X 1.546(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35X 1.185(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5165(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5297(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5164(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.485(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.522(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.509(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5089(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5272(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5213(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.5149(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5329(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5168(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5242(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.5246(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5078(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C44X C43X 1.462(12) . ?
C44X O3X 1.45(2) . ?
C41X H41C 0.9900 . ?
C41X H41D 0.9900 . ?
C41X C42X 1.675(17) . ?
C41X O3X 1.40(2) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C42X C43X 1.458(13) . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
O1X C33X 1.430(3) . ?
O1X C36X 1.448(3) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C33X C34X 1.521(2) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
C36X H36C 0.9900 . ?
C36X H36D 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
O1 Na1 O3 100.3(6) . . ?
O1 Na1 C20 124.3(5) . . ?
O1 Na1 C21 151.6(6) . . ?
O1 Na1 C23 102.5(5) . . ?
O1 Na1 C24 96.3(4) . . ?
O2 Na1 O1 109.0(6) . . ?
O2 Na1 O3 93.83(12) . . ?
O2 Na1 C20 123.81(3) . . ?
O2 Na1 C21 98.49(3) . . ?
O2 Na1 C23 130.67(3) . . ?
O2 Na1 C24 108.40(3) . . ?
O3 Na1 C20 93.07(12) . . ?
O3 Na1 C21 84.44(11) . . ?
O3 Na1 C23 116.92(12) . . ?
O3 Na1 C24 146.10(12) . . ?
C20 Na1 C21 27.39(2) . . ?
C23 Na1 C20 28.27(3) . . ?
C23 Na1 C21 51.91(2) . . ?
C24 Na1 C20 53.38(3) . . ?
C24 Na1 C21 67.57(3) . . ?
C24 Na1 C23 29.77(3) . . ?
O3X Na1 O2 90.9(5) . . ?
O3X Na1 C20 95.2(6) . . ?
O3X Na1 C21 85.4(6) . . ?
O3X Na1 C23 119.5(6) . . ?
O3X Na1 C24 148.4(6) . . ?
O3X Na1 O1X 104.2(6) . . ?
O1X Na1 O2 113.28(10) . . ?
O1X Na1 C20 118.95(8) . . ?
O1X Na1 C21 146.33(8) . . ?
O1X Na1 C23 96.74(7) . . ?
O1X Na1 C24 91.10(7) . . ?
O4 Na2 O5 96.87(3) . . ?
O4 Na2 O6 98.73(3) . . ?
O4 Na2 C1 91.17(3) . . ?
O4 Na2 C6 119.12(3) . . ?
O4 Na2 C7 132.06(3) . . ?
O4 Na2 C8 114.17(4) . . ?
O5 Na2 O6 102.16(3) . . ?
O5 Na2 C1 94.08(3) . . ?
O5 Na2 C6 95.52(3) . . ?
O5 Na2 C7 115.06(4) . . ?
O5 Na2 C8 144.29(4) . . ?
O6 Na2 C1 159.74(3) . . ?
O6 Na2 C6 135.77(3) . . ?
O6 Na2 C7 107.59(3) . . ?
O6 Na2 C8 90.59(3) . . ?
C6 Na2 C1 28.52(2) . . ?
C7 Na2 C1 53.72(3) . . ?
C7 Na2 C6 29.45(3) . . ?
C7 Na2 C8 29.79(3) . . ?
C8 Na2 C1 69.20(3) . . ?
C8 Na2 C6 54.72(3) . . ?
C33 O1 Na1 132.7(12) . . ?
C36 O1 Na1 110.0(14) . . ?
C36 O1 C33 110.6(17) . . ?
C37 O2 Na1 127.14(6) . . ?
C37 O2 C40 109.70(7) . . ?
C40 O2 Na1 122.72(6) . . ?
C41 O3 Na1 118.3(3) . . ?
C41 O3 C44 106.6(3) . . ?
C44 O3 Na1 123.7(3) . . ?
C45 O4 Na2 116.09(6) . . ?
C45 O4 C48 109.05(8) . . ?
C48 O4 Na2 133.88(6) . . ?
C49 O5 Na2 118.26(6) . . ?
C52 O5 Na2 129.55(6) . . ?
C52 O5 C49 109.62(8) . . ?
C53 O6 Na2 125.14(6) . . ?
C53 O6 C56 108.75(8) . . ?
C56 O6 Na2 123.78(6) . . ?
Na2 C1 H1 67.2 . . ?
C2 C1 Na2 128.71(6) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.18(8) . . ?
C6 C1 Na2 75.48(5) . . ?
C6 C1 H1 118.9 . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.44(8) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 115.26(8) . . ?
C2 C3 C32 124.55(8) . . ?
C4 C3 C32 119.99(8) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.40(9) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.40(8) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 Na2 75.99(5) . . ?
C1 C6 C7 124.79(9) . . ?
C5 C6 Na2 126.37(6) . . ?
C5 C6 C1 115.10(8) . . ?
C5 C6 C7 119.77(8) . . ?
C7 C6 Na2 67.62(5) . . ?
Na2 C7 H7 117.4 . . ?
C6 C7 Na2 82.94(5) . . ?
C6 C7 H7 114.0 . . ?
C8 C7 Na2 75.50(6) . . ?
C8 C7 C6 132.06(9) . . ?
C8 C7 H7 114.0 . . ?
Na2 C8 H8 99.3 . . ?
C7 C8 Na2 74.71(5) . . ?
C7 C8 H8 114.2 . . ?
C7 C8 C9 131.50(8) . . ?
C9 C8 Na2 97.52(6) . . ?
C9 C8 H8 114.2 . . ?
C10 C9 C8 121.28(8) . . ?
C10 C9 C14 115.35(9) . . ?
C14 C9 C8 123.07(9) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.49(8) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.88(9) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 115.61(9) . . ?
C11 C12 C15 120.51(8) . . ?
C13 C12 C15 123.64(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.35(8) . . ?
C14 C13 H13 118.8 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.02(8) . . ?
C13 C14 H14 119.0 . . ?
C12 C15 H15 114.5 . . ?
C16 C15 C12 131.03(8) . . ?
C16 C15 H15 114.5 . . ?
C15 C16 H16 114.2 . . ?
C15 C16 C17 131.60(9) . . ?
C17 C16 H16 114.2 . . ?
C18 C17 C16 120.27(8) . . ?
C18 C17 C22 115.26(8) . . ?
C22 C17 C16 124.22(8) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.51(8) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.35(8) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 Na1 129.26(6) . . ?
C19 C20 C21 115.01(8) . . ?
C19 C20 C23 119.86(8) . . ?
C21 C20 Na1 76.69(5) . . ?
C21 C20 C23 124.82(8) . . ?
C23 C20 Na1 64.98(5) . . ?
Na1 C21 H21 64.6 . . ?
C20 C21 Na1 75.91(5) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 Na1 131.06(6) . . ?
C22 C21 C20 122.43(8) . . ?
C22 C21 H21 118.8 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.27(8) . . ?
C21 C22 H22 118.9 . . ?
Na1 C23 H23 115.0 . . ?
C20 C23 Na1 86.75(5) . . ?
C20 C23 H23 114.1 . . ?
C24 C23 Na1 73.28(5) . . ?
C24 C23 C20 131.84(8) . . ?
C24 C23 H23 114.1 . . ?
Na1 C24 H24 94.0 . . ?
C23 C24 Na1 76.95(5) . . ?
C23 C24 H24 114.2 . . ?
C23 C24 C25 131.67(8) . . ?
C25 C24 Na1 99.71(5) . . ?
C25 C24 H24 114.2 . . ?
C24 C25 C30 124.11(8) . . ?
C26 C25 C24 120.31(7) . . ?
C26 C25 C30 115.37(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.17(8) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.28(8) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C31 120.24(8) . . ?
C29 C28 C27 115.31(8) . . ?
C29 C28 C31 124.21(8) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.24(7) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.14(7) . . ?
C29 C30 H30 118.9 . . ?
C28 C31 H31 114.3 . . ?
C32 C31 C28 131.41(8) . . ?
C32 C31 H31 114.3 . . ?
C3 C32 H32 114.2 . . ?
C31 C32 C3 131.67(8) . . ?
C31 C32 H32 114.2 . . ?
O1 C33 H33A 111.5 . . ?
O1 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 O1 101.2(15) . . ?
C34 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C33 C34 H34A 112.3 . . ?
C33 C34 H34B 112.3 . . ?
C33 C34 C35X 97.1(13) . . ?
H34A C34 H34B 109.9 . . ?
C35X C34 H34A 112.3 . . ?
C35X C34 H34B 112.3 . . ?
H35A C35 H35B 109.4 . . ?
C34X C35 H35A 111.5 . . ?
C34X C35 H35B 111.5 . . ?
C34X C35 C36X 101.19(16) . . ?
C36X C35 H35A 111.5 . . ?
C36X C35 H35B 111.5 . . ?
O1 C36 H36A 111.1 . . ?
O1 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C35X C36 O1 103.1(14) . . ?
C35X C36 H36A 111.1 . . ?
C35X C36 H36B 111.1 . . ?
O2 C37 H37A 110.6 . . ?
O2 C37 H37B 110.6 . . ?
O2 C37 C38 105.71(7) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C37 C38 C39 101.88(7) . . ?
H38A C38 H38B 109.3 . . ?
C39 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C38 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C40 C39 C38 102.15(8) . . ?
C40 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
O2 C40 C39 106.00(7) . . ?
O2 C40 H40A 110.5 . . ?
O2 C40 H40B 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O3 C41 H41A 110.3 . . ?
O3 C41 H41B 110.3 . . ?
O3 C41 C42 106.9(3) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 112.0 . . ?
C41 C42 H42B 112.0 . . ?
C41 C42 C43 98.9(2) . . ?
H42A C42 H42B 109.7 . . ?
C43 C42 H42A 112.0 . . ?
C43 C42 H42B 112.0 . . ?
C42 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 C42 102.29(17) . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
O3 C44 C43 106.3(2) . . ?
O3 C44 H44A 110.5 . . ?
O3 C44 H44B 110.5 . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O4 C45 H45A 110.8 . . ?
O4 C45 H45B 110.8 . . ?
O4 C45 C46 104.73(8) . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C45 C46 H46A 111.5 . . ?
C45 C46 H46B 111.5 . . ?
C45 C46 C47 101.56(9) . . ?
H46A C46 H46B 109.3 . . ?
C47 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C46 C47 H47A 111.1 . . ?
C46 C47 H47B 111.1 . . ?
H47A C47 H47B 109.1 . . ?
C48 C47 C46 103.10(9) . . ?
C48 C47 H47A 111.1 . . ?
C48 C47 H47B 111.1 . . ?
O4 C48 C47 106.76(8) . . ?
O4 C48 H48A 110.4 . . ?
O4 C48 H48B 110.4 . . ?
C47 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
O5 C49 H49A 110.4 . . ?
O5 C49 H49B 110.4 . . ?
O5 C49 C50 106.60(8) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C49 C50 H50A 111.2 . . ?
C49 C50 H50B 111.2 . . ?
C49 C50 C51 102.68(9) . . ?
H50A C50 H50B 109.1 . . ?
C51 C50 H50A 111.2 . . ?
C51 C50 H50B 111.2 . . ?
C50 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
H51A C51 H51B 109.3 . . ?
C52 C51 C50 101.54(9) . . ?
C52 C51 H51A 111.5 . . ?
C52 C51 H51B 111.5 . . ?
O5 C52 C51 104.61(8) . . ?
O5 C52 H52A 110.8 . . ?
O5 C52 H52B 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O6 C53 H53A 110.2 . . ?
O6 C53 H53B 110.2 . . ?
O6 C53 C54 107.34(9) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
C53 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C53 C54 C55 103.08(9) . . ?
H54A C54 H54B 109.1 . . ?
C55 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
C54 C55 H55A 111.3 . . ?
C54 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
C56 C55 C54 102.32(9) . . ?
C56 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
O6 C56 C55 104.59(9) . . ?
O6 C56 H56A 110.8 . . ?
O6 C56 H56B 110.8 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
H44C C44X H44D 108.6 . . ?
C43X C44X H44C 110.4 . . ?
C43X C44X H44D 110.4 . . ?
O3X C44X H44C 110.4 . . ?
O3X C44X H44D 110.4 . . ?
O3X C44X C43X 106.8(10) . . ?
H41C C41X H41D 109.6 . . ?
C42X C41X H41C 111.9 . . ?
C42X C41X H41D 111.9 . . ?
O3X C41X H41C 111.9 . . ?
O3X C41X H41D 111.9 . . ?
O3X C41X C42X 99.5(10) . . ?
C41X C42X H42C 110.3 . . ?
C41X C42X H42D 110.3 . . ?
H42C C42X H42D 108.5 . . ?
C43X C42X C41X 107.2(8) . . ?
C43X C42X H42C 110.3 . . ?
C43X C42X H42D 110.3 . . ?
C44X C43X H43C 110.9 . . ?
C44X C43X H43D 110.9 . . ?
C42X C43X C44X 104.1(8) . . ?
C42X C43X H43C 110.9 . . ?
C42X C43X H43D 110.9 . . ?
H43C C43X H43D 109.0 . . ?
C44X O3X Na1 116.6(12) . . ?
C41X O3X Na1 129.6(12) . . ?
C41X O3X C44X 113.1(12) . . ?
C33X O1X Na1 129.77(16) . . ?
C33X O1X C36X 109.2(2) . . ?
C36X O1X Na1 119.12(18) . . ?
O1X C33X H33C 110.3 . . ?
O1X C33X H33D 110.3 . . ?
O1X C33X C34X 107.20(18) . . ?
H33C C33X H33D 108.5 . . ?
C34X C33X H33C 110.3 . . ?
C34X C33X H33D 110.3 . . ?
C35 C34X C33X 103.70(15) . . ?
C35 C34X H34C 111.0 . . ?
C35 C34X H34D 111.0 . . ?
C33X C34X H34C 111.0 . . ?
C33X C34X H34D 111.0 . . ?
H34C C34X H34D 109.0 . . ?
C34 C35X H35C 110.0 . . ?
C34 C35X H35D 110.0 . . ?
C36 C35X C34 108.3(13) . . ?
C36 C35X H35C 110.0 . . ?
C36 C35X H35D 110.0 . . ?
H35C C35X H35D 108.4 . . ?
C35 C36X H36C 111.0 . . ?
C35 C36X H36D 111.0 . . ?
O1X C36X C35 103.94(18) . . ?
O1X C36X H36C 111.0 . . ?
O1X C36X H36D 111.0 . . ?
H36C C36X H36D 109.0 . . ?

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 O1 C33 C34 -129(2) . . . . ?
Na1 O1 C36 C35X 168.8(12) . . . . ?
Na1 O2 C37 C38 173.43(6) . . . . ?
Na1 O2 C40 C39 162.51(6) . . . . ?
Na1 O3 C41 C42 168.7(3) . . . . ?
Na1 O3 C44 C43 -138.7(2) . . . . ?
Na1 C20 C21 C22 -130.01(8) . . . . ?
Na1 C20 C23 C24 -64.05(9) . . . . ?
Na1 C21 C22 C17 -100.88(9) . . . . ?
Na1 C23 C24 C25 -91.46(9) . . . . ?
Na1 C24 C25 C26 84.40(7) . . . . ?
Na1 C24 C25 C30 -101.16(7) . . . . ?
Na1 O1X C33X C34X -160.1(3) . . . . ?
Na1 O1X C36X C35 139.9(2) . . . . ?
Na2 O4 C45 C46 143.02(7) . . . . ?
Na2 O4 C48 C47 -163.06(7) . . . . ?
Na2 O5 C49 C50 -163.34(8) . . . . ?
Na2 O5 C52 C51 -175.45(7) . . . . ?
Na2 O6 C53 C54 154.42(8) . . . . ?
Na2 O6 C56 C55 -134.15(8) . . . . ?
Na2 C1 C2 C3 -98.00(9) . . . . ?
Na2 C1 C6 C5 123.93(7) . . . . ?
Na2 C1 C6 C7 -49.37(8) . . . . ?
Na2 C6 C7 C8 -63.15(10) . . . . ?
Na2 C7 C8 C9 -86.52(10) . . . . ?
Na2 C8 C9 C10 85.43(8) . . . . ?
Na2 C8 C9 C14 -101.18(8) . . . . ?
O1 C33 C34 C35X -32.2(16) . . . . ?
O1 C36 C35X C34 -34.6(18) . . . . ?
O2 C37 C38 C39 32.28(9) . . . . ?
O3 C41 C42 C43 -40.6(4) . . . . ?
O4 C45 C46 C47 38.02(10) . . . . ?
O5 C49 C50 C51 -23.29(13) . . . . ?
O6 C53 C54 C55 -14.94(13) . . . . ?
C1 C2 C3 C4 4.34(12) . . . . ?
C1 C2 C3 C32 179.29(8) . . . . ?
C1 C6 C7 Na2 52.78(8) . . . . ?
C1 C6 C7 C8 -10.37(16) . . . . ?
C2 C1 C6 Na2 -126.89(8) . . . . ?
C2 C1 C6 C5 -2.96(12) . . . . ?
C2 C1 C6 C7 -176.26(8) . . . . ?
C2 C3 C4 C5 -4.12(13) . . . . ?
C2 C3 C32 C31 19.32(17) . . . . ?
C3 C4 C5 C6 0.38(15) . . . . ?
C4 C3 C32 C31 -165.95(10) . . . . ?
C4 C5 C6 Na2 93.94(10) . . . . ?
C4 C5 C6 C1 3.19(13) . . . . ?
C4 C5 C6 C7 176.85(9) . . . . ?
C5 C6 C7 Na2 -120.22(8) . . . . ?
C5 C6 C7 C8 176.63(9) . . . . ?
C6 C1 C2 C3 -0.84(13) . . . . ?
C6 C7 C8 Na2 66.14(10) . . . . ?
C6 C7 C8 C9 -20.37(17) . . . . ?
C7 C8 C9 C10 161.64(10) . . . . ?
C7 C8 C9 C14 -24.97(15) . . . . ?
C8 C9 C10 C11 178.27(8) . . . . ?
C8 C9 C14 C13 -177.66(8) . . . . ?
C9 C10 C11 C12 -0.33(14) . . . . ?
C10 C9 C14 C13 -3.91(12) . . . . ?
C10 C11 C12 C13 -4.22(12) . . . . ?
C10 C11 C12 C15 -178.79(8) . . . . ?
C11 C12 C13 C14 4.71(12) . . . . ?
C11 C12 C15 C16 -167.21(10) . . . . ?
C12 C13 C14 C9 -0.65(12) . . . . ?
C12 C15 C16 C17 19.91(18) . . . . ?
C13 C12 C15 C16 18.68(15) . . . . ?
C14 C9 C10 C11 4.40(12) . . . . ?
C15 C12 C13 C14 179.09(8) . . . . ?
C15 C16 C17 C18 -166.96(10) . . . . ?
C15 C16 C17 C22 19.15(16) . . . . ?
C16 C17 C18 C19 -177.74(9) . . . . ?
C16 C17 C22 C21 178.13(8) . . . . ?
C17 C18 C19 C20 -0.29(15) . . . . ?
C18 C17 C22 C21 3.97(12) . . . . ?
C18 C19 C20 Na1 96.32(10) . . . . ?
C18 C19 C20 C21 3.26(13) . . . . ?
C18 C19 C20 C23 177.07(9) . . . . ?
C19 C20 C21 Na1 127.39(7) . . . . ?
C19 C20 C21 C22 -2.62(12) . . . . ?
C19 C20 C23 Na1 -122.50(8) . . . . ?
C19 C20 C23 C24 173.45(9) . . . . ?
C20 C21 C22 C17 -1.03(13) . . . . ?
C20 C23 C24 Na1 69.61(10) . . . . ?
C20 C23 C24 C25 -21.85(16) . . . . ?
C21 C20 C23 Na1 50.66(8) . . . . ?
C21 C20 C23 C24 -13.39(15) . . . . ?
C22 C17 C18 C19 -3.33(13) . . . . ?
C23 C20 C21 Na1 -46.06(8) . . . . ?
C23 C20 C21 C22 -176.07(8) . . . . ?
C23 C24 C25 C26 165.52(9) . . . . ?
C23 C24 C25 C30 -20.04(14) . . . . ?
C24 C25 C26 C27 -179.34(8) . . . . ?
C24 C25 C30 C29 179.91(7) . . . . ?
C25 C26 C27 C28 -0.36(13) . . . . ?
C26 C25 C30 C29 -5.40(11) . . . . ?
C26 C27 C28 C29 -5.39(12) . . . . ?
C26 C27 C28 C31 -179.99(8) . . . . ?
C27 C28 C29 C30 5.74(11) . . . . ?
C27 C28 C31 C32 -167.94(10) . . . . ?
C28 C29 C30 C25 -0.36(12) . . . . ?
C28 C31 C32 C3 17.59(19) . . . . ?
C29 C28 C31 C32 17.97(16) . . . . ?
C30 C25 C26 C27 5.75(12) . . . . ?
C31 C28 C29 C30 -179.91(8) . . . . ?
C32 C3 C4 C5 -179.32(9) . . . . ?
C33 O1 C36 C35X 13.4(19) . . . . ?
C33 C34 C35X C36 48(2) . . . . ?
C36 O1 C33 C34 18.4(19) . . . . ?
C37 O2 C40 C39 -10.33(10) . . . . ?
C37 C38 C39 C40 -37.53(9) . . . . ?
C38 C39 C40 O2 30.06(10) . . . . ?
C40 O2 C37 C38 -14.13(10) . . . . ?
C41 O3 C44 C43 3.9(4) . . . . ?
C41 C42 C43 C44 41.2(3) . . . . ?
C42 C43 C44 O3 -28.9(3) . . . . ?
C44 O3 C41 C42 23.8(5) . . . . ?
C45 O4 C48 C47 4.77(11) . . . . ?
C45 C46 C47 C48 -34.31(10) . . . . ?
C46 C47 C48 O4 19.12(11) . . . . ?
C48 O4 C45 C46 -27.24(11) . . . . ?
C49 O5 C52 C51 23.41(12) . . . . ?
C49 C50 C51 C52 36.26(11) . . . . ?
C50 C51 C52 O5 -36.87(11) . . . . ?
C52 O5 C49 C50 0.22(14) . . . . ?
C53 O6 C56 C55 29.25(12) . . . . ?
C53 C54 C55 C56 31.45(12) . . . . ?
C54 C55 C56 O6 -37.56(11) . . . . ?
C56 O6 C53 C54 -8.70(12) . . . . ?
C41X C42X C43X C44X 20.8(11) . . . . ?
C42X C41X O3X Na1 155.1(14) . . . . ?
C42X C41X O3X C44X -15.4(18) . . . . ?
C43X C44X O3X Na1 -141.5(10) . . . . ?
C43X C44X O3X C41X 30.3(18) . . . . ?
O3X C44X C43X C42X -30.3(13) . . . . ?
O3X C41X C42X C43X -4.0(14) . . . . ?
O1X C33X C34X C35 20.8(3) . . . . ?
C33X O1X C36X C35 -25.8(3) . . . . ?
C34X C35 C36X O1X 37.5(3) . . . . ?
C36X C35 C34X C33X -34.9(2) . . . . ?
C36X O1X C33X C34X 3.5(4) . . . . ?

_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 2272268'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

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

_vrf_ABSMU01_3                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;


_vrf_PLAT092_3                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;

_vrf_PLAT329_3                   
;
RESPONSE: 
C51X is a sp3 hybridized carbon it does not miss any hydrogen atoms 
and its geometry is reasonable.
;

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

_audit_creation_date             2023-03-31
_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         'C60 H80 Na2 O7'
_chemical_formula_sum            'C60 H80 Na2 O7'
_chemical_formula_weight         959.22
_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 0.0007 0.0007 '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 0.0167 0.0116 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8448(5)
_cell_length_b                   16.1337(4)
_cell_length_c                   18.5018(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3280(10)
_cell_angle_gamma                90
_cell_volume                     5326.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1639 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.9391.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            359467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         31.281
_diffrn_reflns_theta_min         1.109
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_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     0.49594
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                39095
_reflns_number_total             48338
_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         0.636
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0570(16)
_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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         48338
_refine_ls_number_restraints     885
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.036
_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)+(0.0668P)²+0.4311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C46X-C45X = C46-C45 = C47X-C46X = C47-C46 = C48-C47 = C48X-C47X
 1.54 with sigma of 0.02
 O4A-C48X = O4-C48 = O4A-C45X = O4-C45
 1.43 with sigma of 0.02
 O2-C37 \\sim O2X-C37X
 with sigma of 0.02
 O2-C40 \\sim O2X-C40X
 with sigma of 0.02
 C37-C38 \\sim C37X-C38X
 with sigma of 0.02
 C38-C39 \\sim C38X-C39X
 with sigma of 0.02
 C39-C40 \\sim C39X-C40X
 with sigma of 0.02
 O2-C38 \\sim O2X-C38X
 with sigma of 0.04
 O2-C39 \\sim O2X-C39X
 with sigma of 0.04
 C37-C39 \\sim C37X-C39X
 with sigma of 0.04
 C37-C40 \\sim C37X-C40X
 with sigma of 0.04
 C38-C40 \\sim C38X-C40X
 with sigma of 0.04
 O1-C33 \\sim O1X-C33X
 with sigma of 0.02
 O1-C36 \\sim O1X-C36X
 with sigma of 0.02
 C33-C34 \\sim C33X-C34X
 with sigma of 0.02
 C34-C35 \\sim C34X-C35X
 with sigma of 0.02
 C35-C36 \\sim C35X-C36X
 with sigma of 0.02
 O1-C34 \\sim O1X-C34X
 with sigma of 0.04
 O1-C35 \\sim O1X-C35X
 with sigma of 0.04
 C33-C35 \\sim C33X-C35X
 with sigma of 0.04
 C33-C36 \\sim C33X-C36X
 with sigma of 0.04
 C34-C36 \\sim C34X-C36X
 with sigma of 0.04
 O6-C53 \\sim O6X-C53X
 with sigma of 0.02
 O6-C56 \\sim O6X-C56X
 with sigma of 0.02
 C53-C54 \\sim C53X-C54X
 with sigma of 0.02
 C54-C55 \\sim C54X-C55X
 with sigma of 0.02
 C55-C56 \\sim C55X-C56X
 with sigma of 0.02
 O6-C54 \\sim O6X-C54X
 with sigma of 0.04
 O6-C55 \\sim O6X-C55X
 with sigma of 0.04
 C53-C55 \\sim C53X-C55X
 with sigma of 0.04
 C53-C56 \\sim C53X-C56X
 with sigma of 0.04
 C54-C56 \\sim C54X-C56X
 with sigma of 0.04
 C49-C50 \\sim C49-C50X
 with sigma of 0.02
 C50-C51 \\sim C50X-C51
 with sigma of 0.02
 C50-C51 \\sim C50-C51X
 with sigma of 0.02
 C51-C52 \\sim C51X-C52
 with sigma of 0.02
 C51-C50X \\sim C51X-C50X
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim O6X \\sim C53X \\sim C54X
\\sim C55X \\sim C56X \\sim O1 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C36X \\sim O1X \\sim C33X \\sim C34X \\sim C35X \\sim O2 \\sim C37 \\sim C38
\\sim C39 \\sim C40 \\sim C40X \\sim C39X \\sim O2X \\sim C37X \\sim C38X \\sim
O4 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O4 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C45X \\sim O4A \\sim C48X
\\sim C47X \\sim C46X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O5 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C50X: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O5 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C50X \\sim C51X: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C40X \\sim C39X \\sim O2X
\\sim C37X \\sim C38X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C39) = Uanis(C39X)
4. Rigid body (RIGU) restrains
 O2, C37, C38, C39, C40, C40X, C39X, O2X, C37X, C38X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C49, C50, C51, C52, C50X, C51X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, C45, C46, C47, C48, C45X, O4A, C48X, C47X, C46X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40X)=Sof(H40C)=Sof(H40D)=Sof(C39X)=Sof(H39C)=Sof(H39D)=Sof(O2X)=
 Sof(C37X)=Sof(H37C)=Sof(H37D)=Sof(C38X)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(O2)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(C36X)=Sof(H36C)=Sof(H36D)=Sof(O1X)=Sof(C33X)=Sof(H33C)=Sof(H33D)=
 Sof(C34X)=Sof(H34C)=Sof(H34D)=Sof(C35X)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(O1)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(O6X)=Sof(C53X)=Sof(H53C)=Sof(H53D)=Sof(C54X)=Sof(H54C)=Sof(H54D)=
 Sof(C55X)=Sof(H55C)=Sof(H55D)=Sof(C56X)=Sof(H56C)=Sof(H56D)=1-FVAR(3)
 Sof(O6)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(3)
 Sof(C45X)=Sof(H45C)=Sof(H45D)=Sof(O4A)=Sof(C48X)=Sof(H48C)=Sof(H48D)=
 Sof(C47X)=Sof(H47C)=Sof(H47D)=Sof(C46X)=Sof(H46C)=Sof(H46D)=1-FVAR(4)
 Sof(O4)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(4)
 Sof(H49C)=Sof(H49D)=Sof(C50X)=Sof(H50C)=Sof(H50D)=1-FVAR(5)
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(5)
 Sof(H52C)=Sof(H52D)=Sof(C51X)=Sof(H51C)=Sof(H51D)=1-FVAR(6)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H52A)=Sof(H52B)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C49(H49C,H49D), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C40X(H40C,H40D), C39X(H39C,H39D), C37X(H37C,
 H37D), C38X(H38C,H38D), C36X(H36C,H36D), C33X(H33C,H33D), C34X(H34C,H34D),
 C35X(H35C,H35D), C53X(H53C,H53D), C54X(H54C,H54D), C55X(H55C,H55D), C56X(H56C,
 H56D), C45X(H45C,H45D), C48X(H48C,H48D), C47X(H47C,H47D), C46X(H46C,H46D),
 C50X(H50C,H50D), C51X(H51C,H51D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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 0.37079(2) 0.38537(2) 0.28184(2) 0.01605(3) Uani 1 1 d . . . . .
Na2 Na 0.90484(2) 0.39397(2) 0.18940(2) 0.01784(3) Uani 1 1 d . . . . .
O1 O 0.3719(3) 0.4389(2) 0.16446(19) 0.0227(3) Uani 0.635(6) 1 d D U P A 1
O2 O 0.2468(4) 0.3332(8) 0.2566(5) 0.0177(8) Uani 0.2796(18) 1 d D U P A 1
O3 O 0.30752(2) 0.44670(2) 0.37915(2) 0.01881(5) Uani 1 1 d . . . . .
O4 O 0.46899(4) 0.47948(4) 0.30436(3) 0.02165(10) Uani 0.9272(17) 1 d D U P A 1
O5 O 0.79096(2) 0.45934(2) 0.17985(2) 0.01972(5) Uani 1 1 d . U . . .
O6 O 0.9982(4) 0.4420(3) 0.1142(4) 0.0239(5) Uani 0.47(2) 1 d D U P B 1
O7 O 0.94923(2) 0.46248(2) 0.28690(2) 0.02343(6) Uani 1 1 d . . . . .
C1 C 0.62826(2) 0.22658(2) 0.40106(2) 0.01118(4) Uani 1 1 d . . . . .
H1 H 0.671876 0.201027 0.382048 0.013 Uiso 1 1 calc R U . . .
C2 C 0.56104(2) 0.21564(2) 0.36564(2) 0.01132(4) Uani 1 1 d . . . . .
H2 H 0.559728 0.182791 0.323044 0.014 Uiso 1 1 calc R U . . .
C3 C 0.49319(2) 0.25208(2) 0.39085(2) 0.01170(4) Uani 1 1 d . . . . .
C4 C 0.49885(2) 0.29589(2) 0.45741(2) 0.01368(4) Uani 1 1 d . . . . .
H4 H 0.454696 0.318223 0.478238 0.016 Uiso 1 1 calc R U . . .
C5 C 0.56646(2) 0.30693(2) 0.49264(2) 0.01374(4) Uani 1 1 d . . . . .
H5 H 0.567379 0.337044 0.536763 0.016 Uiso 1 1 calc R U . . .
C6 C 0.63484(2) 0.27480(2) 0.46520(2) 0.01152(4) Uani 1 1 d . . . . .
C7 C 0.70314(2) 0.28418(2) 0.50534(2) 0.01451(5) Uani 1 1 d . . . . .
H7 H 0.696624 0.305055 0.552905 0.017 Uiso 1 1 calc R U . . .
C8 C 0.77706(2) 0.26829(2) 0.48734(2) 0.01528(5) Uani 1 1 d . . . . .
H8 H 0.809860 0.262998 0.527701 0.018 Uiso 1 1 calc R U . . .
C9 C 0.81281(2) 0.25844(2) 0.41874(2) 0.01310(4) Uani 1 1 d . . . . .
C10 C 0.88498(2) 0.22097(2) 0.41493(2) 0.01605(5) Uani 1 1 d . . . . .
H10 H 0.908671 0.203349 0.458404 0.019 Uiso 1 1 calc R U . . .
C11 C 0.92161(2) 0.20941(2) 0.35032(2) 0.01570(5) Uani 1 1 d . . . . .
H11 H 0.969610 0.183937 0.350805 0.019 Uiso 1 1 calc R U . . .
C12 C 0.89002(2) 0.23432(2) 0.28278(2) 0.01258(4) Uani 1 1 d . . . . .
C13 C 0.81949(2) 0.27602(2) 0.28730(2) 0.01188(4) Uani 1 1 d . . . . .
H13 H 0.796732 0.295911 0.244125 0.014 Uiso 1 1 calc R U . . .
C14 C 0.78336(2) 0.28837(2) 0.35198(2) 0.01197(4) Uani 1 1 d . . . . .
H14 H 0.737275 0.317841 0.352065 0.014 Uiso 1 1 calc R U . . .
C15 C 0.93252(2) 0.22525(2) 0.21788(2) 0.01418(5) Uani 1 1 d . . . . .
H15 H 0.982314 0.206114 0.225333 0.017 Uiso 1 1 calc R U . . .
C16 C 0.91379(2) 0.23953(2) 0.14555(2) 0.01384(5) Uani 1 1 d . . . . .
H16 H 0.955333 0.247495 0.114424 0.017 Uiso 1 1 calc R U . . .
C17 C 0.84187(2) 0.24409(2) 0.11070(2) 0.01220(4) Uani 1 1 d . . . . .
C18 C 0.83284(2) 0.28699(2) 0.04379(2) 0.01412(5) Uani 1 1 d . . . . .
H18 H 0.875056 0.313402 0.022854 0.017 Uiso 1 1 calc R U . . .
C19 C 0.76455(2) 0.29123(2) 0.00862(2) 0.01455(5) Uani 1 1 d . . . . .
H19 H 0.761115 0.321243 -0.035451 0.017 Uiso 1 1 calc R U . . .
C20 C 0.69902(2) 0.25216(2) 0.03607(2) 0.01267(4) Uani 1 1 d . . . . .
C21 C 0.70914(2) 0.20549(2) 0.10102(2) 0.01223(4) Uani 1 1 d . . . . .
H21 H 0.667698 0.176034 0.120263 0.015 Uiso 1 1 calc R U . . .
C22 C 0.77699(2) 0.20184(2) 0.13658(2) 0.01220(4) Uani 1 1 d . . . . .
H22 H 0.780816 0.170203 0.179751 0.015 Uiso 1 1 calc R U . . .
C23 C 0.63058(2) 0.25382(2) -0.00455(2) 0.01531(5) Uani 1 1 d . . . . .
H23 H 0.635661 0.273186 -0.052762 0.018 Uiso 1 1 calc R U . . .
C24 C 0.55806(2) 0.23201(2) 0.01432(2) 0.01494(5) Uani 1 1 d . . . . .
H24 H 0.526174 0.219029 -0.025387 0.018 Uiso 1 1 calc R U . . .
C25 C 0.52328(2) 0.22582(2) 0.08366(2) 0.01231(4) Uani 1 1 d . . . . .
C26 C 0.45394(2) 0.18315(2) 0.09170(2) 0.01396(5) Uani 1 1 d . . . . .
H26 H 0.432127 0.156977 0.050672 0.017 Uiso 1 1 calc R U . . .
C27 C 0.41738(2) 0.17857(2) 0.15714(2) 0.01400(5) Uani 1 1 d . . . . .
H27 H 0.371770 0.148392 0.159812 0.017 Uiso 1 1 calc R U . . .
C28 C 0.44566(2) 0.21755(2) 0.22087(2) 0.01202(4) Uani 1 1 d . . . . .
C29 C 0.51307(2) 0.26413(2) 0.21163(2) 0.01199(4) Uani 1 1 d . . . . .
H29 H 0.533009 0.293752 0.251731 0.014 Uiso 1 1 calc R U . . .
C30 C 0.55008(2) 0.26753(2) 0.14664(2) 0.01199(4) Uani 1 1 d . . . . .
H30 H 0.595075 0.298786 0.143628 0.014 Uiso 1 1 calc R U . . .
C31 C 0.40354(2) 0.21517(2) 0.28650(2) 0.01402(5) Uani 1 1 d . . . . .
H31 H 0.354564 0.192767 0.281330 0.017 Uiso 1 1 calc R U . . .
C32 C 0.42172(2) 0.23993(2) 0.35665(2) 0.01383(5) Uani 1 1 d . . . . .
H32 H 0.379843 0.250497 0.386759 0.017 Uiso 1 1 calc R U . . .
C33 C 0.3808(2) 0.3964(2) 0.0973(2) 0.0173(3) Uani 0.635(6) 1 d D U P A 1
H33A H 0.332479 0.393535 0.070841 0.021 Uiso 0.635(6) 1 calc R U P A 1
H33B H 0.399371 0.339372 0.105466 0.021 Uiso 0.635(6) 1 calc R U P A 1
C34 C 0.43745(18) 0.44668(14) 0.05508(15) 0.0206(2) Uani 0.635(6) 1 d D U P A 1
H34A H 0.422298 0.451013 0.003666 0.025 Uiso 0.635(6) 1 calc R U P A 1
H34B H 0.487672 0.420767 0.057885 0.025 Uiso 0.635(6) 1 calc R U P A 1
C35 C 0.43811(12) 0.53235(7) 0.09093(7) 0.0299(3) Uani 0.635(6) 1 d D U P A 1
H35A H 0.488031 0.544778 0.111874 0.036 Uiso 0.635(6) 1 calc R U P A 1
H35B H 0.424890 0.576137 0.055606 0.036 Uiso 0.635(6) 1 calc R U P A 1
C36 C 0.37924(17) 0.52620(16) 0.14981(17) 0.0280(3) Uani 0.635(6) 1 d D U P A 1
H36A H 0.395641 0.556384 0.193722 0.034 Uiso 0.635(6) 1 calc R U P A 1
H36B H 0.330943 0.549693 0.132999 0.034 Uiso 0.635(6) 1 calc R U P A 1
C37 C 0.2290(3) 0.2901(3) 0.1907(3) 0.0187(5) Uani 0.2796(18) 1 d D U P A 1
H37A H 0.274550 0.265273 0.169468 0.022 Uiso 0.2796(18) 1 calc R U P A 1
H37B H 0.206130 0.328276 0.154934 0.022 Uiso 0.2796(18) 1 calc R U P A 1
C38 C 0.17319(11) 0.22258(12) 0.21261(10) 0.0274(4) Uani 0.2796(18) 1 d D U P A
1
H38A H 0.136432 0.211514 0.173513 0.033 Uiso 0.2796(18) 1 calc R U P A 1
H38B H 0.199232 0.170360 0.225373 0.033 Uiso 0.2796(18) 1 calc R U P A 1
C39 C 0.13601(15) 0.26053(17) 0.27763(13) 0.02768(16) Uani 0.2796(18) 1 d D U P
A 1
H39A H 0.111515 0.218197 0.308188 0.033 Uiso 0.2796(18) 1 calc R U P A 1
H39B H 0.099047 0.303519 0.263752 0.033 Uiso 0.2796(18) 1 calc R U P A 1
C40 C 0.2052(4) 0.2980(6) 0.3148(4) 0.0177(7) Uani 0.2796(18) 1 d D U P A 1
H40A H 0.190571 0.341096 0.350077 0.021 Uiso 0.2796(18) 1 calc R U P A 1
H40B H 0.234721 0.254755 0.339983 0.021 Uiso 0.2796(18) 1 calc R U P A 1
C41 C 0.25316(3) 0.51160(3) 0.36926(2) 0.02479(8) Uani 1 1 d . . . . .
H41A H 0.220391 0.499483 0.327211 0.030 Uiso 1 1 calc R U . . .
H41B H 0.278367 0.565430 0.361142 0.030 Uiso 1 1 calc R U . . .
C42 C 0.20777(3) 0.51394(4) 0.43834(3) 0.02751(9) Uani 1 1 d . . . . .
H42A H 0.165900 0.473710 0.436766 0.033 Uiso 1 1 calc R U . . .
H42B H 0.187622 0.570081 0.447638 0.033 Uiso 1 1 calc R U . . .
C43 C 0.26634(2) 0.48956(3) 0.49477(2) 0.02067(6) Uani 1 1 d . . . . .
H43A H 0.298353 0.537253 0.508355 0.025 Uiso 1 1 calc R U . . .
H43B H 0.242722 0.466569 0.538710 0.025 Uiso 1 1 calc R U . . .
C44 C 0.31047(2) 0.42408(3) 0.45472(2) 0.02004(6) Uani 1 1 d . . . . .
H44A H 0.363016 0.422779 0.472150 0.024 Uiso 1 1 calc R U . . .
H44B H 0.287969 0.368662 0.462142 0.024 Uiso 1 1 calc R U . . .
C45 C 0.47663(3) 0.52966(5) 0.36800(3) 0.02627(11) Uani 0.9272(17) 1 d D U P A
1
H45A H 0.440351 0.512156 0.405291 0.032 Uiso 0.9272(17) 1 calc R U P A 1
H45B H 0.467740 0.588769 0.356413 0.032 Uiso 0.9272(17) 1 calc R U P A 1
C46 C 0.55752(7) 0.51651(5) 0.39485(6) 0.02887(17) Uani 0.9272(17) 1 d D U P A
1
H46A H 0.581836 0.570150 0.406161 0.035 Uiso 0.9272(17) 1 calc R U P A 1
H46B H 0.558586 0.481151 0.438574 0.035 Uiso 0.9272(17) 1 calc R U P A 1
C47 C 0.59660(3) 0.47344(5) 0.33147(4) 0.03242(12) Uani 0.9272(17) 1 d D U P A
1
H47A H 0.645004 0.500378 0.320251 0.039 Uiso 0.9272(17) 1 calc R U P A 1
H47B H 0.605398 0.414026 0.341860 0.039 Uiso 0.9272(17) 1 calc R U P A 1
C48 C 0.54043(3) 0.48460(3) 0.26992(3) 0.02035(8) Uani 0.9272(17) 1 d D U P A 1
H48A H 0.547017 0.539088 0.246184 0.024 Uiso 0.9272(17) 1 calc R U P A 1
H48B H 0.546061 0.440311 0.233311 0.024 Uiso 0.9272(17) 1 calc R U P A 1
C49 C 0.79179(3) 0.53834(3) 0.14367(3) 0.02393(7) Uani 1 1 d D U . . .
H49A H 0.842227 0.550483 0.124345 0.029 Uiso 0.953(2) 1 calc R U P C 1
H49B H 0.777232 0.583334 0.177156 0.029 Uiso 0.953(2) 1 calc R U P C 1
H49C H 0.812349 0.580966 0.176774 0.029 Uiso 0.047(2) 1 calc R U P C 2
H49D H 0.824862 0.535126 0.100988 0.029 Uiso 0.047(2) 1 calc R U P C 2
C50 C 0.73490(3) 0.52972(3) 0.08272(3) 0.02348(10) Uani 0.953(2) 1 d D U P C 1
H50A H 0.755686 0.498631 0.041288 0.028 Uiso 0.953(2) 1 calc R U P C 1
H50B H 0.716578 0.584387 0.065936 0.028 Uiso 0.953(2) 1 calc R U P C 1
C51 C 0.67317(7) 0.48049(12) 0.12116(11) 0.0277(3) Uani 0.854(10) 1 d D U P C 1
H51A H 0.640983 0.517306 0.150463 0.033 Uiso 0.854(10) 1 calc R U P C 1
H51B H 0.641549 0.449777 0.086117 0.033 Uiso 0.854(10) 1 calc R U P C 1
C52 C 0.71815(2) 0.42156(2) 0.16880(2) 0.01745(5) Uani 1 1 d D U . . .
H52A H 0.692720 0.413341 0.215673 0.021 Uiso 0.854(10) 1 calc R U P C 1
H52B H 0.723516 0.367024 0.144860 0.021 Uiso 0.854(10) 1 calc R U P C 1
H52C H 0.688981 0.421641 0.214155 0.021 Uiso 0.146(10) 1 calc R U P C 2
H52D H 0.723388 0.363728 0.151675 0.021 Uiso 0.146(10) 1 calc R U P C 2
C53 C 1.0369(4) 0.5184(3) 0.1317(3) 0.0232(5) Uani 0.47(2) 1 d D U P B 1
H53A H 1.037145 0.527984 0.184535 0.028 Uiso 0.47(2) 1 calc R U P B 1
H53B H 1.012352 0.566156 0.107645 0.028 Uiso 0.47(2) 1 calc R U P B 1
C54 C 1.1164(4) 0.5069(5) 0.1038(4) 0.0285(6) Uani 0.47(2) 1 d D U P B 1
H54A H 1.148692 0.479193 0.140255 0.034 Uiso 0.47(2) 1 calc R U P B 1
H54B H 1.139250 0.560554 0.090244 0.034 Uiso 0.47(2) 1 calc R U P B 1
C55 C 1.1038(4) 0.4515(4) 0.0374(4) 0.0263(6) Uani 0.47(2) 1 d D U P B 1
H55A H 1.091422 0.484975 -0.005886 0.032 Uiso 0.47(2) 1 calc R U P B 1
H55B H 1.148626 0.417326 0.027240 0.032 Uiso 0.47(2) 1 calc R U P B 1
C56 C 1.0375(3) 0.39741(19) 0.0598(2) 0.0209(4) Uani 0.47(2) 1 d D U P B 1
H56A H 1.004284 0.386619 0.017809 0.025 Uiso 0.47(2) 1 calc R U P B 1
H56B H 1.055433 0.343642 0.079034 0.025 Uiso 0.47(2) 1 calc R U P B 1
C57 C 0.90616(3) 0.52121(4) 0.32803(3) 0.02736(9) Uani 1 1 d . . . . .
H57A H 0.852973 0.520697 0.312525 0.033 Uiso 1 1 calc R U . . .
H57B H 0.926282 0.577969 0.322105 0.033 Uiso 1 1 calc R U . . .
C58 C 0.91394(3) 0.49267(4) 0.40568(3) 0.03135(10) Uani 1 1 d . . . . .
H58A H 0.879216 0.446509 0.416488 0.038 Uiso 1 1 calc R U . . .
H58B H 0.904986 0.538659 0.439990 0.038 Uiso 1 1 calc R U . . .
C59 C 0.99588(3) 0.46408(3) 0.40783(3) 0.02744(8) Uani 1 1 d . . . . .
H59A H 1.030223 0.511274 0.416500 0.033 Uiso 1 1 calc R U . . .
H59B H 1.004017 0.421705 0.445769 0.033 Uiso 1 1 calc R U . . .
C60 C 1.00678(3) 0.42777(4) 0.33284(3) 0.03086(10) Uani 1 1 d . . . . .
H60A H 1.057025 0.442245 0.314269 0.037 Uiso 1 1 calc R U . . .
H60B H 1.002327 0.366629 0.334395 0.037 Uiso 1 1 calc R U . . .
C40X C 0.2035(2) 0.3054(2) 0.31468(18) 0.0226(4) Uani 0.7204(18) 1 d D U P A 2
H40C H 0.171660 0.349093 0.336161 0.027 Uiso 0.7204(18) 1 calc R U P A 2
H40D H 0.236435 0.282393 0.352951 0.027 Uiso 0.7204(18) 1 calc R U P A 2
C39X C 0.15488(5) 0.23702(6) 0.28157(4) 0.02768(16) Uani 0.7204(18) 1 d D U P A
2
H39C H 0.106730 0.231004 0.307356 0.033 Uiso 0.7204(18) 1 calc R U P A 2
H39D H 0.181287 0.183054 0.281043 0.033 Uiso 0.7204(18) 1 calc R U P A 2
O2X O 0.24773(18) 0.3390(3) 0.2565(2) 0.0194(3) Uani 0.7204(18) 1 d D U P A 2
C37X C 0.22094(11) 0.30555(11) 0.18907(13) 0.0210(2) Uani 0.7204(18) 1 d D U P
A 2
H37C H 0.254530 0.260962 0.171892 0.025 Uiso 0.7204(18) 1 calc R U P A 2
H37D H 0.218263 0.349372 0.151680 0.025 Uiso 0.7204(18) 1 calc R U P A 2
C38X C 0.14344(3) 0.27147(5) 0.20479(3) 0.02589(14) Uani 0.7204(18) 1 d D U P A
2
H38C H 0.129246 0.227225 0.170261 0.031 Uiso 0.7204(18) 1 calc R U P A 2
H38D H 0.104973 0.315681 0.203708 0.031 Uiso 0.7204(18) 1 calc R U P A 2
C36X C 0.3645(3) 0.5287(4) 0.1531(4) 0.0348(8) Uani 0.365(6) 1 d D U P A 2
H36C H 0.389451 0.560328 0.192256 0.042 Uiso 0.365(6) 1 calc R U P A 2
H36D H 0.312441 0.549084 0.148085 0.042 Uiso 0.365(6) 1 calc R U P A 2
O1X O 0.3643(5) 0.4428(4) 0.1702(4) 0.0284(9) Uani 0.365(6) 1 d D U P A 2
C33X C 0.3740(4) 0.4023(4) 0.1013(4) 0.0208(8) Uani 0.365(6) 1 d D U P A 2
H33C H 0.326622 0.402374 0.073220 0.025 Uiso 0.365(6) 1 calc R U P A 2
H33D H 0.390970 0.344354 0.107859 0.025 Uiso 0.365(6) 1 calc R U P A 2
C34X C 0.4340(4) 0.4541(3) 0.0637(3) 0.0316(9) Uani 0.365(6) 1 d D U P A 2
H34C H 0.434155 0.444654 0.010792 0.038 Uiso 0.365(6) 1 calc R U P A 2
H34D H 0.484587 0.443311 0.083706 0.038 Uiso 0.365(6) 1 calc R U P A 2
C35X C 0.4062(3) 0.54112(13) 0.08267(13) 0.0406(7) Uani 0.365(6) 1 d D U P A 2
H35C H 0.448684 0.579915 0.089138 0.049 Uiso 0.365(6) 1 calc R U P A 2
H35D H 0.372346 0.562878 0.044564 0.049 Uiso 0.365(6) 1 calc R U P A 2
O6X O 1.0042(4) 0.4436(3) 0.1206(4) 0.0269(7) Uani 0.53(2) 1 d D U P B 2
C53X C 1.0422(4) 0.5216(3) 0.1338(3) 0.0325(8) Uani 0.53(2) 1 d D U P B 2
H53C H 1.038576 0.537555 0.185315 0.039 Uiso 0.53(2) 1 calc R U P B 2
H53D H 1.020138 0.566316 0.103773 0.039 Uiso 0.53(2) 1 calc R U P B 2
C54X C 1.1226(4) 0.5059(5) 0.1131(4) 0.0332(8) Uani 0.53(2) 1 d D U P B 2
H54C H 1.150336 0.476854 0.152007 0.040 Uiso 0.53(2) 1 calc R U P B 2
H54D H 1.148865 0.558048 0.100906 0.040 Uiso 0.53(2) 1 calc R U P B 2
C55X C 1.1122(4) 0.4508(4) 0.0467(4) 0.0307(7) Uani 0.53(2) 1 d D U P B 2
H55C H 1.100243 0.484099 0.003192 0.037 Uiso 0.53(2) 1 calc R U P B 2
H55D H 1.157663 0.417326 0.037370 0.037 Uiso 0.53(2) 1 calc R U P B 2
C56X C 1.0473(3) 0.3967(2) 0.0677(3) 0.0315(6) Uani 0.53(2) 1 d D U P B 2
H56C H 1.015911 0.383706 0.024835 0.038 Uiso 0.53(2) 1 calc R U P B 2
H56D H 1.065456 0.344074 0.088978 0.038 Uiso 0.53(2) 1 calc R U P B 2
C45X C 0.4791(3) 0.4992(4) 0.3806(3) 0.0152(8) Uani 0.0728(17) 1 d D U P A 2
H45C H 0.463019 0.459082 0.417883 0.018 Uiso 0.0728(17) 1 calc R U P A 2
H45D H 0.443123 0.545897 0.380660 0.018 Uiso 0.0728(17) 1 calc R U P A 2
O4A O 0.4770(5) 0.4615(5) 0.3146(5) 0.0236(12) Uani 0.0728(17) 1 d D U P A 2
C48X C 0.5568(4) 0.4405(4) 0.3040(4) 0.0249(11) Uani 0.0728(17) 1 d D U P A 2
H48C H 0.568607 0.387116 0.327817 0.030 Uiso 0.0728(17) 1 calc R U P A 2
H48D H 0.567621 0.435119 0.251772 0.030 Uiso 0.0728(17) 1 calc R U P A 2
C47X C 0.6022(4) 0.5070(5) 0.3356(4) 0.0249(11) Uani 0.0728(17) 1 d D U P A 2
H47C H 0.607753 0.553719 0.301366 0.030 Uiso 0.0728(17) 1 calc R U P A 2
H47D H 0.652571 0.486531 0.349506 0.030 Uiso 0.0728(17) 1 calc R U P A 2
C46X C 0.5584(5) 0.5325(8) 0.4006(6) 0.0218(14) Uani 0.0728(17) 1 d D U P A 2
H46C H 0.558328 0.593426 0.406826 0.026 Uiso 0.0728(17) 1 calc R U P A 2
H46D H 0.578096 0.506099 0.445190 0.026 Uiso 0.0728(17) 1 calc R U P A 2
C50X C 0.7209(6) 0.5611(6) 0.1219(8) 0.0296(18) Uani 0.047(2) 1 d D U P C 2
H50C H 0.722497 0.593314 0.076438 0.036 Uiso 0.047(2) 1 calc R U P C 2
H50D H 0.695903 0.594663 0.159547 0.036 Uiso 0.047(2) 1 calc R U P C 2
C51X C 0.6796(7) 0.4762(6) 0.1105(6) 0.0282(13) Uani 0.146(10) 1 d D U P C 2
H51C H 0.625081 0.481346 0.119167 0.034 Uiso 0.146(10) 1 calc R U P C 2
H51D H 0.687841 0.454085 0.061260 0.034 Uiso 0.146(10) 1 calc R U P C 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
Na1 O1 2.337(3) . ?
Na1 O2 2.410(7) . ?
Na1 O3 2.3492(4) . ?
Na1 O4 2.3540(7) . ?
Na1 C31 2.8087(4) . ?
Na1 C32 2.8694(4) . ?
Na1 O2X 2.364(3) . ?
Na1 O1X 2.266(6) . ?
Na1 O4A 2.335(9) . ?
Na2 O5 2.2954(4) . ?
Na2 O6 2.310(6) . ?
Na2 O7 2.2555(4) . ?
Na2 C12 3.1135(4) . ?
Na2 C13 3.0420(4) . ?
Na2 C15 2.8157(4) . ?
Na2 C16 2.6257(4) . ?
Na2 C17 3.0350(4) . ?
Na2 O6X 2.331(6) . ?
O1 C33 1.429(4) . ?
O1 C36 1.440(4) . ?
O2 C37 1.438(9) . ?
O2 C40 1.428(10) . ?
O3 C41 1.4383(5) . ?
O3 C44 1.4457(5) . ?
O4 C45 1.4348(8) . ?
O4 C48 1.4308(9) . ?
O5 C49 1.4397(5) . ?
O5 C52 1.4486(5) . ?
O6 C53 1.449(7) . ?
O6 C56 1.424(6) . ?
O7 C57 1.4402(6) . ?
O7 C60 1.4426(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.3750(4) . ?
C1 C6 1.4232(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.4267(4) . ?
C3 C4 1.4230(5) . ?
C3 C32 1.4339(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.3797(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.4222(5) . ?
C6 C7 1.4316(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.3862(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.4327(5) . ?
C9 C10 1.4248(5) . ?
C9 C14 1.4240(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.3784(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.4258(5) . ?
C12 C13 1.4300(4) . ?
C12 C15 1.4313(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.3770(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3967(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.4347(4) . ?
C17 C18 1.4266(5) . ?
C17 C22 1.4285(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.3800(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.4246(5) . ?
C20 C21 1.4286(4) . ?
C20 C23 1.4306(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.3761(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.3876(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.4319(5) . ?
C25 C26 1.4246(5) . ?
C25 C30 1.4258(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.3806(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.4260(4) . ?
C28 C29 1.4294(4) . ?
C28 C31 1.4324(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.3763(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.3946(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.533(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.534(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5174(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5246(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5140(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5386(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5341(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5235(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.5194(7) . ?
C49 C50X 1.375(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5359(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5222(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C51X 1.552(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.536(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.530(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.5142(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5335(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.5195(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C40X H40C 0.9900 . ?
C40X H40D 0.9900 . ?
C40X C39X 1.529(3) . ?
C40X O2X 1.444(4) . ?
C39X H39C 0.9900 . ?
C39X H39D 0.9900 . ?
C39X C38X 1.5380(11) . ?
O2X C37X 1.439(4) . ?
C37X H37C 0.9900 . ?
C37X H37D 0.9900 . ?
C37X C38X 1.518(2) . ?
C38X H38C 0.9900 . ?
C38X H38D 0.9900 . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C36X O1X 1.422(8) . ?
C36X C35X 1.516(7) . ?
O1X C33X 1.443(8) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C33X C34X 1.530(8) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C34X C35X 1.530(5) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
O6X C53X 1.450(6) . ?
O6X C56X 1.459(6) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C53X C54X 1.509(7) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X C55X 1.527(7) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C55X C56X 1.503(6) . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C45X O4A 1.364(10) . ?
C45X C46X 1.557(10) . ?
O4A C48X 1.478(10) . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C48X C47X 1.464(9) . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
C47X C46X 1.496(11) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C50X C51X 1.569(14) . ?
C51X H51C 0.9900 . ?
C51X H51D 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
O1 Na1 O2 87.8(3) . . ?
O1 Na1 O3 124.27(9) . . ?
O1 Na1 O4 85.18(11) . . ?
O1 Na1 C31 112.77(8) . . ?
O1 Na1 C32 138.25(9) . . ?
O2 Na1 C31 81.7(3) . . ?
O2 Na1 C32 95.5(3) . . ?
O3 Na1 O2 81.4(2) . . ?
O3 Na1 O4 87.32(2) . . ?
O3 Na1 C31 119.279(13) . . ?
O3 Na1 C32 97.296(12) . . ?
O3 Na1 O2X 80.52(10) . . ?
O4 Na1 O2 160.2(3) . . ?
O4 Na1 C31 118.074(19) . . ?
O4 Na1 C32 102.041(19) . . ?
C31 Na1 C32 28.409(10) . . ?
O2X Na1 C31 83.67(12) . . ?
O2X Na1 C32 97.37(12) . . ?
O1X Na1 O3 120.28(17) . . ?
O1X Na1 C31 115.92(17) . . ?
O1X Na1 C32 142.03(17) . . ?
O1X Na1 O2X 84.6(3) . . ?
O1X Na1 O4A 93.4(3) . . ?
O4A Na1 O3 88.4(2) . . ?
O4A Na1 C31 109.8(2) . . ?
O4A Na1 C32 92.9(2) . . ?
O4A Na1 O2X 165.7(2) . . ?
O5 Na2 O6 116.15(18) . . ?
O5 Na2 C12 110.172(12) . . ?
O5 Na2 C13 83.525(11) . . ?
O5 Na2 C15 127.795(12) . . ?
O5 Na2 C16 117.879(13) . . ?
O5 Na2 C17 90.227(11) . . ?
O5 Na2 O6X 118.45(18) . . ?
O6 Na2 C12 132.48(16) . . ?
O6 Na2 C13 158.99(15) . . ?
O6 Na2 C15 108.09(14) . . ?
O6 Na2 C16 94.97(13) . . ?
O6 Na2 C17 104.14(17) . . ?
O7 Na2 O5 98.228(14) . . ?
O7 Na2 O6 93.8(2) . . ?
O7 Na2 C12 89.553(14) . . ?
O7 Na2 C13 90.290(14) . . ?
O7 Na2 C15 105.289(14) . . ?
O7 Na2 C16 133.674(15) . . ?
O7 Na2 C17 154.362(15) . . ?
O7 Na2 O6X 90.21(18) . . ?
C13 Na2 C12 26.833(8) . . ?
C15 Na2 C12 27.349(10) . . ?
C15 Na2 C13 51.073(10) . . ?
C15 Na2 C17 51.946(10) . . ?
C16 Na2 C12 52.549(11) . . ?
C16 Na2 C13 67.783(11) . . ?
C16 Na2 C15 29.482(11) . . ?
C16 Na2 C17 28.193(9) . . ?
C17 Na2 C12 64.830(9) . . ?
C17 Na2 C13 66.546(10) . . ?
O6X Na2 C12 130.87(16) . . ?
O6X Na2 C13 157.69(16) . . ?
O6X Na2 C15 107.51(14) . . ?
O6X Na2 C16 96.27(13) . . ?
O6X Na2 C17 107.00(16) . . ?
C33 O1 Na1 129.2(2) . . ?
C33 O1 C36 107.1(3) . . ?
C36 O1 Na1 122.5(2) . . ?
C37 O2 Na1 122.1(5) . . ?
C40 O2 Na1 118.3(5) . . ?
C40 O2 C37 109.4(7) . . ?
C41 O3 Na1 122.41(3) . . ?
C41 O3 C44 109.13(3) . . ?
C44 O3 Na1 128.30(2) . . ?
C45 O4 Na1 125.19(5) . . ?
C48 O4 Na1 128.51(4) . . ?
C48 O4 C45 104.61(5) . . ?
C49 O5 Na2 115.54(3) . . ?
C49 O5 C52 108.57(3) . . ?
C52 O5 Na2 127.63(2) . . ?
C53 O6 Na2 119.7(4) . . ?
C56 O6 Na2 128.0(3) . . ?
C56 O6 C53 110.6(4) . . ?
C57 O7 Na2 123.99(3) . . ?
C57 O7 C60 108.92(4) . . ?
C60 O7 Na2 121.77(3) . . ?
C2 C1 H1 118.8 . . ?
C2 C1 C6 122.35(3) . . ?
C6 C1 H1 118.8 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.08(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C32 123.63(3) . . ?
C4 C3 C2 115.56(3) . . ?
C4 C3 C32 120.55(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.04(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.28(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 123.80(3) . . ?
C5 C6 C1 115.48(3) . . ?
C5 C6 C7 120.38(3) . . ?
C6 C7 H7 114.2 . . ?
C8 C7 C6 131.62(3) . . ?
C8 C7 H7 114.2 . . ?
C7 C8 H8 114.3 . . ?
C7 C8 C9 131.50(3) . . ?
C9 C8 H8 114.3 . . ?
C10 C9 C8 119.88(3) . . ?
C14 C9 C8 124.53(3) . . ?
C14 C9 C10 115.48(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.25(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.34(3) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 Na2 133.25(2) . . ?
C11 C12 C13 115.15(3) . . ?
C11 C12 C15 119.85(3) . . ?
C13 C12 Na2 73.796(18) . . ?
C13 C12 C15 124.61(3) . . ?
C15 C12 Na2 64.662(18) . . ?
Na2 C13 H13 60.1 . . ?
C12 C13 Na2 79.371(19) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 Na2 131.71(2) . . ?
C14 C13 C12 122.39(3) . . ?
C14 C13 H13 118.8 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.17(3) . . ?
C13 C14 H14 118.9 . . ?
Na2 C15 H15 120.3 . . ?
C12 C15 Na2 87.99(2) . . ?
C12 C15 H15 114.3 . . ?
C16 C15 Na2 67.70(2) . . ?
C16 C15 C12 131.45(3) . . ?
C16 C15 H15 114.3 . . ?
Na2 C16 H16 96.2 . . ?
C15 C16 Na2 82.82(2) . . ?
C15 C16 H16 114.8 . . ?
C15 C16 C17 130.35(3) . . ?
C17 C16 Na2 91.97(2) . . ?
C17 C16 H16 114.8 . . ?
C16 C17 Na2 59.839(17) . . ?
C18 C17 Na2 93.98(2) . . ?
C18 C17 C16 120.74(3) . . ?
C18 C17 C22 115.76(3) . . ?
C22 C17 Na2 121.19(2) . . ?
C22 C17 C16 123.33(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.90(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.30(3) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 115.66(3) . . ?
C19 C20 C23 120.29(3) . . ?
C21 C20 C23 123.72(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.10(3) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.14(3) . . ?
C21 C22 H22 118.9 . . ?
C20 C23 H23 114.4 . . ?
C24 C23 C20 131.12(3) . . ?
C24 C23 H23 114.4 . . ?
C23 C24 H24 114.6 . . ?
C23 C24 C25 130.75(3) . . ?
C25 C24 H24 114.6 . . ?
C26 C25 C24 120.56(3) . . ?
C26 C25 C30 115.49(3) . . ?
C30 C25 C24 123.65(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.17(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.33(3) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 115.28(3) . . ?
C27 C28 C31 120.28(3) . . ?
C29 C28 C31 124.16(3) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.26(3) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.33(3) . . ?
C29 C30 H30 118.8 . . ?
Na1 C31 H31 100.2 . . ?
C28 C31 Na1 93.32(2) . . ?
C28 C31 H31 114.3 . . ?
C32 C31 Na1 78.22(2) . . ?
C32 C31 C28 131.37(3) . . ?
C32 C31 H31 114.3 . . ?
Na1 C32 H32 83.6 . . ?
C3 C32 Na1 112.30(2) . . ?
C3 C32 H32 114.7 . . ?
C31 C32 Na1 73.38(2) . . ?
C31 C32 C3 130.65(3) . . ?
C31 C32 H32 114.7 . . ?
O1 C33 H33A 110.6 . . ?
O1 C33 H33B 110.6 . . ?
O1 C33 C34 105.6(3) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
C33 C34 C35 105.2(2) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C34 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 C34 104.33(16) . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
O1 C36 C35 105.2(2) . . ?
O1 C36 H36A 110.7 . . ?
O1 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O2 C37 H37A 110.7 . . ?
O2 C37 H37B 110.7 . . ?
O2 C37 C38 105.1(5) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 C37 102.2(2) . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C38 C39 H39A 111.9 . . ?
C38 C39 H39B 111.9 . . ?
C38 C39 C40 99.3(4) . . ?
H39A C39 H39B 109.6 . . ?
C40 C39 H39A 111.9 . . ?
C40 C39 H39B 111.9 . . ?
O2 C40 C39 103.9(5) . . ?
O2 C40 H40A 111.0 . . ?
O2 C40 H40B 111.0 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
O3 C41 H41A 110.6 . . ?
O3 C41 H41B 110.6 . . ?
O3 C41 C42 105.89(4) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C41 C42 C43 101.73(4) . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 C42 101.62(3) . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
O3 C44 C43 106.32(3) . . ?
O3 C44 H44A 110.5 . . ?
O3 C44 H44B 110.5 . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O4 C45 H45A 110.6 . . ?
O4 C45 H45B 110.6 . . ?
O4 C45 C46 105.76(6) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 C45 104.21(7) . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C48 C47 C46 102.58(6) . . ?
C48 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
O4 C48 C47 104.14(5) . . ?
O4 C48 H48A 110.9 . . ?
O4 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O5 C49 H49A 110.8 . . ?
O5 C49 H49B 110.8 . . ?
O5 C49 H49C 109.4 . . ?
O5 C49 H49D 109.4 . . ?
O5 C49 C50 104.80(3) . . ?
H49A C49 H49B 108.9 . . ?
H49C C49 H49D 108.0 . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
C50X C49 O5 111.1(5) . . ?
C50X C49 H49C 109.4 . . ?
C50X C49 H49D 109.4 . . ?
C49 C50 H50A 111.7 . . ?
C49 C50 H50B 111.7 . . ?
C49 C50 C51 100.46(8) . . ?
H50A C50 H50B 109.4 . . ?
C51 C50 H50A 111.7 . . ?
C51 C50 H50B 111.7 . . ?
C50 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C52 C51 C50 102.35(7) . . ?
C52 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
O5 C52 C51 106.77(6) . . ?
O5 C52 H52A 110.4 . . ?
O5 C52 H52B 110.4 . . ?
O5 C52 H52C 110.8 . . ?
O5 C52 H52D 110.8 . . ?
O5 C52 C51X 104.7(4) . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
H52C C52 H52D 108.9 . . ?
C51X C52 H52C 110.8 . . ?
C51X C52 H52D 110.8 . . ?
O6 C53 H53A 110.7 . . ?
O6 C53 H53B 110.7 . . ?
O6 C53 C54 105.3(4) . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C53 C54 C55 102.1(5) . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
C54 C55 H55A 111.2 . . ?
C54 C55 H55B 111.2 . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 C54 103.0(4) . . ?
C56 C55 H55A 111.2 . . ?
C56 C55 H55B 111.2 . . ?
O6 C56 C55 106.8(4) . . ?
O6 C56 H56A 110.4 . . ?
O6 C56 H56B 110.4 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O7 C57 H57A 110.8 . . ?
O7 C57 H57B 110.8 . . ?
O7 C57 C58 104.78(4) . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
C57 C58 H58A 111.5 . . ?
C57 C58 H58B 111.5 . . ?
C57 C58 C59 101.43(4) . . ?
H58A C58 H58B 109.3 . . ?
C59 C58 H58A 111.5 . . ?
C59 C58 H58B 111.5 . . ?
C58 C59 H59A 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C60 C59 C58 102.67(4) . . ?
C60 C59 H59A 111.2 . . ?
C60 C59 H59B 111.2 . . ?
O7 C60 C59 107.09(4) . . ?
O7 C60 H60A 110.3 . . ?
O7 C60 H60B 110.3 . . ?
C59 C60 H60A 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
H40C C40X H40D 108.6 . . ?
C39X C40X H40C 110.4 . . ?
C39X C40X H40D 110.4 . . ?
O2X C40X H40C 110.4 . . ?
O2X C40X H40D 110.4 . . ?
O2X C40X C39X 106.5(3) . . ?
C40X C39X H39C 111.7 . . ?
C40X C39X H39D 111.7 . . ?
C40X C39X C38X 100.44(13) . . ?
H39C C39X H39D 109.5 . . ?
C38X C39X H39C 111.7 . . ?
C38X C39X H39D 111.7 . . ?
C40X O2X Na1 118.8(2) . . ?
C37X O2X Na1 126.5(2) . . ?
C37X O2X C40X 109.0(3) . . ?
O2X C37X H37C 110.6 . . ?
O2X C37X H37D 110.6 . . ?
O2X C37X C38X 105.57(19) . . ?
H37C C37X H37D 108.8 . . ?
C38X C37X H37C 110.6 . . ?
C38X C37X H37D 110.6 . . ?
C39X C38X H38C 111.6 . . ?
C39X C38X H38D 111.6 . . ?
C37X C38X C39X 101.05(9) . . ?
C37X C38X H38C 111.6 . . ?
C37X C38X H38D 111.6 . . ?
H38C C38X H38D 109.4 . . ?
H36C C36X H36D 108.3 . . ?
O1X C36X H36C 109.9 . . ?
O1X C36X H36D 109.9 . . ?
O1X C36X C35X 108.8(4) . . ?
C35X C36X H36C 109.9 . . ?
C35X C36X H36D 109.9 . . ?
C36X O1X Na1 127.0(5) . . ?
C36X O1X C33X 104.1(5) . . ?
C33X O1X Na1 127.9(4) . . ?
O1X C33X H33C 110.9 . . ?
O1X C33X H33D 110.9 . . ?
O1X C33X C34X 104.0(5) . . ?
H33C C33X H33D 109.0 . . ?
C34X C33X H33C 110.9 . . ?
C34X C33X H33D 110.9 . . ?
C33X C34X H34C 111.8 . . ?
C33X C34X H34D 111.8 . . ?
C33X C34X C35X 99.7(4) . . ?
H34C C34X H34D 109.6 . . ?
C35X C34X H34C 111.8 . . ?
C35X C34X H34D 111.8 . . ?
C36X C35X C34X 103.7(3) . . ?
C36X C35X H35C 111.0 . . ?
C36X C35X H35D 111.0 . . ?
C34X C35X H35C 111.0 . . ?
C34X C35X H35D 111.0 . . ?
H35C C35X H35D 109.0 . . ?
C53X O6X Na2 124.2(4) . . ?
C53X O6X C56X 108.4(4) . . ?
C56X O6X Na2 126.4(3) . . ?
O6X C53X H53C 110.8 . . ?
O6X C53X H53D 110.8 . . ?
O6X C53X C54X 104.8(4) . . ?
H53C C53X H53D 108.9 . . ?
C54X C53X H53C 110.8 . . ?
C54X C53X H53D 110.8 . . ?
C53X C54X H54C 111.6 . . ?
C53X C54X H54D 111.6 . . ?
C53X C54X C55X 101.0(4) . . ?
H54C C54X H54D 109.4 . . ?
C55X C54X H54C 111.6 . . ?
C55X C54X H54D 111.6 . . ?
C54X C55X H55C 111.2 . . ?
C54X C55X H55D 111.2 . . ?
H55C C55X H55D 109.1 . . ?
C56X C55X C54X 102.7(4) . . ?
C56X C55X H55C 111.2 . . ?
C56X C55X H55D 111.2 . . ?
O6X C56X C55X 106.4(4) . . ?
O6X C56X H56C 110.5 . . ?
O6X C56X H56D 110.5 . . ?
C55X C56X H56C 110.5 . . ?
C55X C56X H56D 110.5 . . ?
H56C C56X H56D 108.6 . . ?
H45C C45X H45D 107.8 . . ?
O4A C45X H45C 109.0 . . ?
O4A C45X H45D 109.0 . . ?
O4A C45X C46X 112.8(7) . . ?
C46X C45X H45C 109.0 . . ?
C46X C45X H45D 109.0 . . ?
C45X O4A Na1 119.0(6) . . ?
C45X O4A C48X 101.4(7) . . ?
C48X O4A Na1 128.8(5) . . ?
O4A C48X H48C 110.1 . . ?
O4A C48X H48D 110.1 . . ?
H48C C48X H48D 108.4 . . ?
C47X C48X O4A 108.1(6) . . ?
C47X C48X H48C 110.1 . . ?
C47X C48X H48D 110.1 . . ?
C48X C47X H47C 111.1 . . ?
C48X C47X H47D 111.1 . . ?
C48X C47X C46X 103.4(6) . . ?
H47C C47X H47D 109.0 . . ?
C46X C47X H47C 111.1 . . ?
C46X C47X H47D 111.1 . . ?
C45X C46X H46C 111.6 . . ?
C45X C46X H46D 111.6 . . ?
C47X C46X C45X 101.0(6) . . ?
C47X C46X H46C 111.6 . . ?
C47X C46X H46D 111.6 . . ?
H46C C46X H46D 109.4 . . ?
C49 C50X H50C 111.0 . . ?
C49 C50X H50D 111.0 . . ?
C49 C50X C51X 103.7(7) . . ?
H50C C50X H50D 109.0 . . ?
C51X C50X H50C 111.0 . . ?
C51X C50X H50D 111.0 . . ?
C52 C51X C50X 101.3(6) . . ?
C52 C51X H51C 111.5 . . ?
C52 C51X H51D 111.5 . . ?
C50X C51X H51C 111.5 . . ?
C50X C51X H51D 111.5 . . ?
H51C C51X H51D 109.3 . . ?

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 O1 C33 C34 -133.7(3) . . . . ?
Na1 O1 C36 C35 133.3(3) . . . . ?
Na1 O2 C37 C38 143.3(6) . . . . ?
Na1 O2 C40 C39 -171.9(6) . . . . ?
Na1 O3 C41 C42 161.58(3) . . . . ?
Na1 O3 C44 C43 173.66(3) . . . . ?
Na1 O4 C45 C46 130.21(6) . . . . ?
Na1 O4 C48 C47 -120.92(6) . . . . ?
Na1 C31 C32 C3 -105.41(4) . . . . ?
Na1 O2X C37X C38X 170.1(2) . . . . ?
Na1 O1X C33X C34X -126.7(6) . . . . ?
Na1 O4A C48X C47X -178.4(6) . . . . ?
Na2 O5 C49 C50 124.37(3) . . . . ?
Na2 O5 C49 C50X 162.4(6) . . . . ?
Na2 O5 C52 C51 -144.73(9) . . . . ?
Na2 O5 C52 C51X -135.8(5) . . . . ?
Na2 O6 C53 C54 147.6(5) . . . . ?
Na2 O6 C56 C55 -168.2(5) . . . . ?
Na2 O7 C57 C58 128.32(4) . . . . ?
Na2 O7 C60 C59 -152.11(3) . . . . ?
Na2 C12 C13 C14 -133.05(3) . . . . ?
Na2 C12 C15 C16 -57.48(4) . . . . ?
Na2 C13 C14 C9 -107.59(3) . . . . ?
Na2 C15 C16 C17 -86.47(4) . . . . ?
Na2 C16 C17 C18 75.40(3) . . . . ?
Na2 C16 C17 C22 -109.56(3) . . . . ?
Na2 C17 C18 C19 -124.00(3) . . . . ?
Na2 C17 C22 C21 109.53(3) . . . . ?
Na2 O6X C53X C54X 146.3(5) . . . . ?
Na2 O6X C56X C55X -171.2(5) . . . . ?
O1 C33 C34 C35 -19.0(3) . . . . ?
O2 C37 C38 C39 28.1(5) . . . . ?
O3 C41 C42 C43 33.00(5) . . . . ?
O4 C45 C46 C47 13.27(8) . . . . ?
O5 C49 C50 C51 39.97(9) . . . . ?
O5 C49 C50X C51X -27.8(10) . . . . ?
O5 C52 C51X C50X -25.5(9) . . . . ?
O6 C53 C54 C55 32.3(7) . . . . ?
O7 C57 C58 C59 38.04(5) . . . . ?
C1 C2 C3 C4 -3.89(5) . . . . ?
C1 C2 C3 C32 -177.97(3) . . . . ?
C1 C6 C7 C8 16.12(6) . . . . ?
C2 C1 C6 C5 3.57(5) . . . . ?
C2 C1 C6 C7 176.86(3) . . . . ?
C2 C3 C4 C5 4.11(5) . . . . ?
C2 C3 C32 Na1 -107.85(3) . . . . ?
C2 C3 C32 C31 -21.02(6) . . . . ?
C3 C4 C5 C6 -0.51(5) . . . . ?
C4 C3 C32 Na1 78.36(3) . . . . ?
C4 C3 C32 C31 165.18(4) . . . . ?
C4 C5 C6 C1 -3.35(5) . . . . ?
C4 C5 C6 C7 -176.88(3) . . . . ?
C5 C6 C7 C8 -170.91(4) . . . . ?
C6 C1 C2 C3 0.06(5) . . . . ?
C6 C7 C8 C9 19.01(7) . . . . ?
C7 C8 C9 C10 -163.25(4) . . . . ?
C7 C8 C9 C14 20.81(6) . . . . ?
C8 C9 C10 C11 179.49(3) . . . . ?
C8 C9 C14 C13 -178.92(3) . . . . ?
C9 C10 C11 C12 0.19(6) . . . . ?
C10 C9 C14 C13 4.98(5) . . . . ?
C10 C11 C12 Na2 94.20(4) . . . . ?
C10 C11 C12 C13 3.14(5) . . . . ?
C10 C11 C12 C15 176.28(3) . . . . ?
C11 C12 C13 Na2 130.67(3) . . . . ?
C11 C12 C13 C14 -2.38(5) . . . . ?
C11 C12 C15 Na2 -127.03(3) . . . . ?
C11 C12 C15 C16 175.49(4) . . . . ?
C12 C13 C14 C9 -1.76(5) . . . . ?
C12 C15 C16 Na2 65.61(4) . . . . ?
C12 C15 C16 C17 -20.85(6) . . . . ?
C13 C12 C15 Na2 45.42(3) . . . . ?
C13 C12 C15 C16 -12.06(6) . . . . ?
C14 C9 C10 C11 -4.22(5) . . . . ?
C15 C12 C13 Na2 -42.09(3) . . . . ?
C15 C12 C13 C14 -175.14(3) . . . . ?
C15 C16 C17 Na2 82.25(4) . . . . ?
C15 C16 C17 C18 157.64(4) . . . . ?
C15 C16 C17 C22 -27.31(6) . . . . ?
C16 C17 C18 C19 178.99(3) . . . . ?
C16 C17 C22 C21 -178.21(3) . . . . ?
C17 C18 C19 C20 -0.97(5) . . . . ?
C18 C17 C22 C21 -2.94(5) . . . . ?
C18 C19 C20 C21 -2.36(5) . . . . ?
C18 C19 C20 C23 -176.03(3) . . . . ?
C19 C20 C21 C22 3.01(5) . . . . ?
C19 C20 C23 C24 -169.11(4) . . . . ?
C20 C21 C22 C17 -0.36(5) . . . . ?
C20 C23 C24 C25 22.24(7) . . . . ?
C21 C20 C23 C24 17.75(6) . . . . ?
C22 C17 C18 C19 3.59(5) . . . . ?
C23 C20 C21 C22 176.44(3) . . . . ?
C23 C24 C25 C26 -164.56(4) . . . . ?
C23 C24 C25 C30 21.98(6) . . . . ?
C24 C25 C26 C27 -177.53(3) . . . . ?
C24 C25 C30 C29 176.26(3) . . . . ?
C25 C26 C27 C28 1.26(5) . . . . ?
C26 C25 C30 C29 2.50(5) . . . . ?
C26 C27 C28 C29 2.15(5) . . . . ?
C26 C27 C28 C31 176.33(3) . . . . ?
C27 C28 C29 C30 -3.21(5) . . . . ?
C27 C28 C31 Na1 -110.64(3) . . . . ?
C27 C28 C31 C32 172.16(4) . . . . ?
C28 C29 C30 C25 0.90(5) . . . . ?
C28 C31 C32 Na1 83.97(4) . . . . ?
C28 C31 C32 C3 -21.43(6) . . . . ?
C29 C28 C31 Na1 62.99(3) . . . . ?
C29 C28 C31 C32 -14.20(6) . . . . ?
C30 C25 C26 C27 -3.56(5) . . . . ?
C31 C28 C29 C30 -177.13(3) . . . . ?
C32 C3 C4 C5 178.39(3) . . . . ?
C33 O1 C36 C35 -35.6(4) . . . . ?
C33 C34 C35 C36 -2.1(3) . . . . ?
C34 C35 C36 O1 22.2(3) . . . . ?
C36 O1 C33 C34 34.2(4) . . . . ?
C37 O2 C40 C39 -25.8(9) . . . . ?
C37 C38 C39 C40 -41.8(4) . . . . ?
C38 C39 C40 O2 42.1(7) . . . . ?
C40 O2 C37 C38 -1.2(8) . . . . ?
C41 O3 C44 C43 -10.99(5) . . . . ?
C41 C42 C43 C44 -38.35(5) . . . . ?
C42 C43 C44 O3 31.09(5) . . . . ?
C44 O3 C41 C42 -14.10(5) . . . . ?
C45 O4 C48 C47 44.67(6) . . . . ?
C45 C46 C47 C48 12.65(8) . . . . ?
C46 C47 C48 O4 -34.76(7) . . . . ?
C48 O4 C45 C46 -36.01(7) . . . . ?
C49 O5 C52 C51 1.71(10) . . . . ?
C49 O5 C52 C51X 10.6(5) . . . . ?
C49 C50 C51 C52 -37.77(12) . . . . ?
C49 C50X C51X C52 32.3(11) . . . . ?
C50 C51 C52 O5 23.30(14) . . . . ?
C52 O5 C49 C50 -26.60(5) . . . . ?
C52 O5 C49 C50X 11.5(6) . . . . ?
C53 O6 C56 C55 -3.6(7) . . . . ?
C53 C54 C55 C56 -33.7(6) . . . . ?
C54 C55 C56 O6 23.8(6) . . . . ?
C56 O6 C53 C54 -18.5(7) . . . . ?
C57 O7 C60 C59 3.05(6) . . . . ?
C57 C58 C59 C60 -35.24(6) . . . . ?
C58 C59 C60 O7 20.76(6) . . . . ?
C60 O7 C57 C58 -26.17(6) . . . . ?
C40X C39X C38X C37X 40.45(18) . . . . ?
C40X O2X C37X C38X 17.6(4) . . . . ?
C39X C40X O2X Na1 -145.8(2) . . . . ?
C39X C40X O2X C37X 9.2(4) . . . . ?
O2X C40X C39X C38X -31.4(3) . . . . ?
O2X C37X C38X C39X -36.7(2) . . . . ?
C36X O1X C33X C34X 42.2(7) . . . . ?
O1X C36X C35X C34X -3.4(7) . . . . ?
O1X C33X C34X C35X -43.0(6) . . . . ?
C33X C34X C35X C36X 27.3(6) . . . . ?
C35X C36X O1X Na1 145.1(5) . . . . ?
C35X C36X O1X C33X -24.0(8) . . . . ?
O6X C53X C54X C55X 38.3(7) . . . . ?
C53X O6X C56X C55X -2.0(7) . . . . ?
C53X C54X C55X C56X -38.8(6) . . . . ?
C54X C55X C56X O6X 25.9(6) . . . . ?
C56X O6X C53X C54X -23.2(7) . . . . ?
C45X O4A C48X C47X -35.5(8) . . . . ?
O4A C45X C46X C47X -0.6(11) . . . . ?
O4A C48X C47X C46X 35.8(10) . . . . ?
C48X C47X C46X C45X -20.7(10) . . . . ?
C46X C45X O4A Na1 168.7(8) . . . . ?
C46X C45X O4A C48X 21.2(9) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 2272271'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_ABSMU01_6                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;
_vrf_PLAT092_6                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;

_vrf_PLAT601_6                   
;
RESPONSE: 
PLATON/SQUEEZE was perfoemd but no residual electron density 
was found inside. This small void is caused by the loose packing 
in the crystals.  
;

_vrf_PLAT906_6                   
;
RESPONSE: 
The K value is large only for very weak reflections with
Fc/Fcmax lower than 0.026.
;

_vrf_PLAT343_6                   
;
RESPONSE: 
This carbon atoms is sp2 hybridized so the angle range is reasonable.
;

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

_audit_creation_date             2023-03-30
_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         'C64 H88 Li4 O8'
_chemical_formula_sum            'C64 H88 Li4 O8'
_chemical_formula_weight         1013.10
_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 0.0007 0.0007 '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'
Li Li 0.0002 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0087(15)
_cell_length_b                   12.8316(16)
_cell_length_c                   19.699(3)
_cell_angle_alpha                89.457(2)
_cell_angle_beta                 89.6290(10)
_cell_angle_gamma                76.211(2)
_cell_volume                     2947.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.039
_exptl_absorpt_correction_T_max  0.744354
_exptl_absorpt_correction_T_min  0.716827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker, 2012) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         19.348
_diffrn_reflns_theta_min         1.140
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_detector                 
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_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     0.49594
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11203
_reflns_number_total             14678
_reflns_special_details          
;
 _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         0.561
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         14678
_refine_ls_number_restraints     711
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.037
_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)+(0.1150P)²+3.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2628
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.800(5)
 0.200(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 C57-C58 \\sim C57-C58X
 with sigma of 0.02
 C60-C59 \\sim C60-C59X
 with sigma of 0.02
 C58-C59 \\sim C58X-C59X
 with sigma of 0.02
 C57-C59 \\sim C57-C59X
 with sigma of 0.04
 C60-C58 \\sim C60-C58X
 with sigma of 0.04
 O2-C37 \\sim O2-C37X
 with sigma of 0.02
 O2-C40 \\sim O2-C40X
 with sigma of 0.02
 C37-C38 \\sim C37X-C38X
 with sigma of 0.02
 C40-C39 \\sim C40X-C39X
 with sigma of 0.02
 C38-C39 \\sim C38X-C39X
 with sigma of 0.02
 O2-C38 \\sim O2-C38X
 with sigma of 0.04
 O2-C39 \\sim O2-C39X
 with sigma of 0.04
 C37-C39 \\sim C37X-C39X
 with sigma of 0.04
 C40-C38 \\sim C40X-C38X
 with sigma of 0.04
 O1-C33 \\sim O1-C33X
 with sigma of 0.02
 O1-C36 \\sim O1-C36X
 with sigma of 0.02
 C33-C34 \\sim C33X-C34X
 with sigma of 0.02
 C36-C35 \\sim C36X-C35X
 with sigma of 0.02
 C34-C35 \\sim C34X-C35X
 with sigma of 0.02
 O1-C34 \\sim O1-C34X
 with sigma of 0.04
 O1-C35 \\sim O1-C35X
 with sigma of 0.04
 C33-C35 \\sim C33X-C35X
 with sigma of 0.04
 C36-C34 \\sim C36X-C34X
 with sigma of 0.04
 C42-C43 \\sim C42-C43X
 with sigma of 0.02
 C44-C43 \\sim C44-C43X
 with sigma of 0.02
 O6-C56 \\sim O6X-C56X
 with sigma of 0.02
 O6-C53 \\sim O6X-C53X
 with sigma of 0.02
 O6-Li3 \\sim O6X-Li3
 with sigma of 0.02
 C56-C55 \\sim C56X-C55X
 with sigma of 0.02
 C55-C54 \\sim C55X-C54X
 with sigma of 0.02
 C53-C54 \\sim C53X-C54X
 with sigma of 0.02
 O6-C55 \\sim O6X-C55X
 with sigma of 0.04
 O6-C54 \\sim O6X-C54X
 with sigma of 0.04
 C56-C53 \\sim C56X-C53X
 with sigma of 0.04
 C56-C54 \\sim C56X-C54X
 with sigma of 0.04
 C56-Li3 \\sim C56X-Li3
 with sigma of 0.04
 C55-C53 \\sim C55X-C53X
 with sigma of 0.04
 C53-Li3 \\sim C53X-Li3
 with sigma of 0.04
 O8-C61 \\sim O9-C61X
 with sigma of 0.02
 O8-C64 \\sim O9-C64X
 with sigma of 0.02
 O8-Li4 \\sim O9-Li4
 with sigma of 0.02
 C61-C62 \\sim C61X-C62X
 with sigma of 0.02
 C64-C63 \\sim C64X-C63X
 with sigma of 0.02
 C62-C63 \\sim C62X-C63X
 with sigma of 0.02
 O8-C62 \\sim O9-C62X
 with sigma of 0.04
 O8-C63 \\sim O9-C63X
 with sigma of 0.04
 C61-C64 \\sim C61X-C64X
 with sigma of 0.04
 C61-C63 \\sim C61X-C63X
 with sigma of 0.04
 C61-Li4 \\sim C61X-Li4
 with sigma of 0.04
 C64-C62 \\sim C64X-C62X
 with sigma of 0.04
 C64-Li4 \\sim C64X-Li4
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O7 \\sim C57 \\sim C60 \\sim C58 \\sim C59 \\sim C59X \\sim C58X: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim C37 \\sim C40 \\sim C38 \\sim C39 \\sim C37X \\sim C40X \\sim C39X
\\sim C38X: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C33 \\sim C36 \\sim C34 \\sim C35 \\sim C34X \\sim C35X \\sim C33X
\\sim C36X: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C41 \\sim C42 \\sim C44 \\sim C43 \\sim C43X \\sim O3: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C56 \\sim C55 \\sim C53 \\sim C54 \\sim O6X \\sim C53X \\sim C54X
\\sim C56X \\sim C55X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O8 \\sim C61 \\sim C64 \\sim C62 \\sim C63 \\sim O9 \\sim C61X \\sim C64X \\sim
C62X \\sim C63X: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Sof(H57C)=Sof(H57D)=Sof(H60C)=Sof(H60D)=Sof(C59X)=Sof(H59C)=Sof(H59D)=
 Sof(C58X)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(H57A)=Sof(H57B)=Sof(H60A)=Sof(H60B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=FVAR(1)
 Sof(C37X)=Sof(H37C)=Sof(H37D)=Sof(C40X)=Sof(H40C)=Sof(H40D)=Sof(C39X)=
 Sof(H39C)=Sof(H39D)=Sof(C38X)=Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(2)
 Sof(C34X)=Sof(H34C)=Sof(H34D)=Sof(C35X)=Sof(H35C)=Sof(H35D)=Sof(C33X)=
 Sof(H33C)=Sof(H33D)=Sof(C36X)=Sof(H36C)=Sof(H36D)=1-FVAR(3)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(3)
 Sof(H42C)=Sof(H42D)=Sof(H44C)=Sof(H44D)=Sof(C43X)=Sof(H43C)=Sof(H43D)=1-FVAR(4)
 Sof(H42A)=Sof(H42B)=Sof(H44A)=Sof(H44B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(4)
 Sof(O6X)=Sof(C53X)=Sof(H53C)=Sof(H53D)=Sof(C54X)=Sof(H54C)=Sof(H54D)=
 Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C55X)=Sof(H55C)=Sof(H55D)=1-FVAR(5)
 Sof(O6)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=FVAR(5)
 Sof(O9)=Sof(C61X)=Sof(H61C)=Sof(H61D)=Sof(C64X)=Sof(H64C)=Sof(H64D)=Sof(C62X)=
 Sof(H62C)=Sof(H62D)=Sof(C63X)=Sof(H63C)=Sof(H63D)=1-FVAR(6)
 Sof(O8)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C45(H45A,H45B), C41(H41A,H41B), C49(H49A,H49B), C48(H48A,
 H48B), C51(H51A,H51B), C57(H57A,H57B), C57(H57C,H57D), C60(H60A,H60B),
 C60(H60C,H60D), C50(H50A,H50B), C52(H52A,H52B), C64(H64A,H64B), C33(H33A,H33B),
  C62(H62A,H62B), C42(H42A,H42B), C42(H42C,H42D), C44(H44A,H44B), C44(H44C,
 H44D), C37(H37A,H37B), C56(H56A,H56B), C55(H55A,H55B), C36(H36A,H36B),
 C53(H53A,H53B), C46(H46A,H46B), C47(H47A,H47B), C63(H63A,H63B), C54(H54A,H54B),
  C40(H40A,H40B), C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B), C34(H34A,
 H34B), C58(H58A,H58B), C35(H35A,H35B), C59(H59A,H59B), C59X(H59C,H59D),
 C58X(H58C,H58D), C37X(H37C,H37D), C40X(H40C,H40D), C39X(H39C,H39D), C38X(H38C,
 H38D), C34X(H34C,H34D), C35X(H35C,H35D), C33X(H33C,H33D), C36X(H36C,H36D),
 C43X(H43C,H43D), C53X(H53C,H53D), C54X(H54C,H54D), C56X(H56C,H56D), C55X(H55C,
 H55D), C61X(H61C,H61D), C64X(H64C,H64D), C62X(H62C,H62D), C63X(H63C,H63D)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C2(H2), C14(H14), C30(H30), C1(H1), C21(H21), C27(H27), C23(H23),
 C13(H13), C7(H7), C22(H22), C29(H29), C4(H4), C5(H5), C8(H8), C32(H32),
 C11(H11), C10(H10), C15(H15), C31(H31), C18(H18), C19(H19), C24(H24), C16(H16)
;
_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
O4 O 0.35674(16) 0.32058(14) 0.67617(10) 0.0318(4) Uani 1 1 d . . . . .
O5 O 1.17535(17) -0.10213(15) 0.90238(10) 0.0351(4) Uani 1 1 d . . . . .
O8 O 0.516(11) 0.7765(14) 0.786(6) 0.039(3) Uani 0.111(8) 1 d D U P A 1
O7 O 0.68255(17) 0.59636(16) 0.86109(11) 0.0361(4) Uani 1 1 d . U . . .
O1 O 0.85562(18) -0.12175(18) 0.62156(10) 0.0392(5) Uani 1 1 d D U . . .
O3 O 0.17186(18) 0.48978(16) 0.74473(12) 0.0409(5) Uani 1 1 d . U . . .
O2 O 1.09914(18) -0.13651(18) 0.57519(12) 0.0437(5) Uani 1 1 d D U . . .
O6 O 1.1569(5) 0.1284(3) 0.8615(2) 0.0493(14) Uani 0.895(8) 1 d D U P B 1
C26 C 0.5168(2) 0.3350(2) 0.81013(13) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.531679 0.337028 0.762769 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7992(2) 0.0881(2) 0.86464(13) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.769095 0.161791 0.874444 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9263(2) 0.1259(2) 0.67014(13) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.873141 0.090954 0.690724 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0471(2) 0.0825(2) 0.68078(13) 0.0303(5) Uani 1 1 d . . . . .
C30 C 0.4414(2) 0.4197(2) 0.91516(14) 0.0333(6) Uani 1 1 d . . . . .
H30 H 0.403929 0.480829 0.940508 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8917(2) 0.0605(2) 0.82147(13) 0.0281(5) Uani 1 1 d . . . . .
H1 H 0.924397 0.115642 0.803778 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6419(2) 0.4722(2) 0.71633(13) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.653703 0.452040 0.762751 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4593(2) 0.4323(2) 0.84350(13) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.9413(2) -0.0494(2) 0.80189(14) 0.0305(5) Uani 1 1 d . . . . .
C20 C 0.5294(2) 0.5300(2) 0.69504(14) 0.0299(5) Uani 1 1 d . . . . .
C3 C 0.7467(2) 0.0115(2) 0.89513(13) 0.0314(5) Uani 1 1 d . . . . .
C12 C 0.9575(3) 0.2732(2) 0.59782(13) 0.0335(6) Uani 1 1 d . . . . .
C27 C 0.5513(2) 0.2384(2) 0.84489(13) 0.0279(5) Uani 1 1 d . . . . .
H27 H 0.588466 0.176517 0.820194 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4314(2) 0.5572(2) 0.73717(15) 0.0330(6) Uani 1 1 d . . . . .
H23 H 0.363371 0.596372 0.715805 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8850(2) 0.2168(2) 0.63096(13) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.804453 0.242291 0.626153 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7245(3) 0.4711(2) 0.60203(14) 0.0334(6) Uani 1 1 d . . . . .
C7 C 1.0328(2) -0.0803(2) 0.75585(15) 0.0345(6) Uani 1 1 d . . . . .
H7 H 1.057676 -0.154929 0.747022 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5340(2) 0.2278(2) 0.91475(14) 0.0311(5) Uani 1 1 d . . . . .
C22 C 0.7334(2) 0.4449(2) 0.67178(13) 0.0303(5) Uani 1 1 d . . . . .
H22 H 0.805494 0.406777 0.688914 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4761(2) 0.3235(2) 0.94809(14) 0.0347(6) Uani 1 1 d . . . . .
H29 H 0.460894 0.320254 0.995359 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8019(2) -0.0973(2) 0.88084(15) 0.0343(6) Uani 1 1 d . . . . .
H4 H 0.774146 -0.152440 0.902765 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8922(2) -0.1261(2) 0.83741(15) 0.0342(6) Uani 1 1 d . . . . .
H5 H 0.924247 -0.200329 0.830210 0.041 Uiso 1 1 calc R U . . .
C8 C 1.0945(2) -0.0103(2) 0.71984(15) 0.0344(6) Uani 1 1 d . . . . .
H8 H 1.175702 -0.029515 0.723206 0.041 Uiso 1 1 calc R U . . .
C61 C 0.434(8) 0.836(2) 0.739(5) 0.040(3) Uani 0.111(8) 1 d D U P A 1
H61A H 0.360740 0.813363 0.742130 0.047 Uiso 0.111(8) 1 calc R U P A 1
H61B H 0.463528 0.823358 0.691739 0.047 Uiso 0.111(8) 1 calc R U P A 1
C32 C 0.6488(2) 0.0358(2) 0.94131(14) 0.0351(6) Uani 1 1 d . . . . .
H32 H 0.641939 -0.023131 0.969266 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0768(3) 0.2278(2) 0.60565(15) 0.0372(6) Uani 1 1 d . . . . .
H11 H 1.129276 0.261079 0.582834 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1194(2) 0.1389(2) 0.64436(15) 0.0366(6) Uani 1 1 d . . . . .
H10 H 1.200191 0.112936 0.647449 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9175(3) 0.3673(2) 0.55385(14) 0.0391(6) Uani 1 1 d . . . . .
H15 H 0.970377 0.375242 0.519209 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5660(3) 0.1258(2) 0.95204(14) 0.0351(6) Uani 1 1 d . . . . .
H31 H 0.519890 0.122437 0.991010 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6159(3) 0.5335(2) 0.58142(15) 0.0380(6) Uani 1 1 d . . . . .
H18 H 0.606515 0.557140 0.535516 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5244(3) 0.5611(2) 0.62434(15) 0.0379(6) Uani 1 1 d . . . . .
H19 H 0.454035 0.602744 0.606913 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4204(2) 0.5329(2) 0.80996(15) 0.0321(6) Uani 1 1 d . . . . .
H24 H 0.383129 0.591306 0.837594 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8192(3) 0.4449(2) 0.55364(14) 0.0392(6) Uani 1 1 d . . . . .
H16 H 0.810095 0.490729 0.514876 0.047 Uiso 1 1 calc R U . . .
C45 C 0.4157(3) 0.2095(2) 0.67862(16) 0.0384(6) Uani 1 1 d . . . . .
H45A H 0.368747 0.164396 0.658097 0.046 Uiso 1 1 calc R U . . .
H45B H 0.433657 0.185504 0.726053 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1210(3) 0.6017(2) 0.75566(17) 0.0390(6) Uani 1 1 d . U . . .
H41A H 0.177505 0.645000 0.746217 0.047 Uiso 1 1 calc R U . . .
H41B H 0.094508 0.613706 0.803268 0.047 Uiso 1 1 calc R U . . .
C49 C 1.1001(3) -0.0999(3) 0.96041(15) 0.0403(7) Uani 1 1 d . . . . .
H49A H 1.020888 -0.060818 0.949042 0.048 Uiso 1 1 calc R U . . .
H49B H 1.126853 -0.063934 0.999210 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3728(3) 0.3570(2) 0.60827(15) 0.0395(6) Uani 1 1 d . . . . .
H48A H 0.370442 0.434603 0.607937 0.047 Uiso 1 1 calc R U . . .
H48B H 0.311832 0.344469 0.577988 0.047 Uiso 1 1 calc R U . . .
C51 C 1.2278(3) -0.2701(2) 0.95879(17) 0.0417(7) Uani 1 1 d . . . . .
H51A H 1.281618 -0.263360 0.995452 0.050 Uiso 1 1 calc R U . . .
H51B H 1.236057 -0.347013 0.948666 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7918(3) 0.6078(3) 0.83528(17) 0.0437(7) Uani 1 1 d D U . . .
H57A H 0.787442 0.682660 0.820666 0.052 Uiso 0.600(9) 1 calc R U P C 1
H57B H 0.817151 0.559512 0.796367 0.052 Uiso 0.600(9) 1 calc R U P C 1
H57C H 0.794494 0.684258 0.836095 0.052 Uiso 0.400(9) 1 calc R U P C 2
H57D H 0.801586 0.583070 0.787680 0.052 Uiso 0.400(9) 1 calc R U P C 2
C60 C 0.7071(3) 0.5044(3) 0.90703(16) 0.0436(7) Uani 1 1 d D U . . .
H60A H 0.715602 0.436923 0.881393 0.052 Uiso 0.600(9) 1 calc R U P C 1
H60B H 0.644308 0.509562 0.940544 0.052 Uiso 0.600(9) 1 calc R U P C 1
H60C H 0.660071 0.453403 0.895441 0.052 Uiso 0.400(9) 1 calc R U P C 2
H60D H 0.690377 0.527689 0.954538 0.052 Uiso 0.400(9) 1 calc R U P C 2
C50 C 1.1045(3) -0.2154(3) 0.97764(17) 0.0448(7) Uani 1 1 d . . . . .
H50A H 1.048947 -0.243070 0.950373 0.054 Uiso 1 1 calc R U . . .
H50B H 1.089252 -0.224819 1.026491 0.054 Uiso 1 1 calc R U . . .
C52 C 1.2473(3) -0.2075(2) 0.89566(18) 0.0460(8) Uani 1 1 d . . . . .
H52A H 1.328745 -0.204410 0.892254 0.055 Uiso 1 1 calc R U . . .
H52B H 1.227010 -0.242227 0.854386 0.055 Uiso 1 1 calc R U . . .
C64 C 0.555(7) 0.850(2) 0.830(3) 0.042(3) Uani 0.111(8) 1 d D U P A 1
H64A H 0.639696 0.828411 0.834854 0.050 Uiso 0.111(8) 1 calc R U P A 1
H64B H 0.519847 0.851719 0.875483 0.050 Uiso 0.111(8) 1 calc R U P A 1
C33 C 0.7644(10) -0.1306(10) 0.6689(6) 0.041(2) Uani 0.570(17) 1 d D U P D 1
H33A H 0.701773 -0.064576 0.667444 0.049 Uiso 0.570(17) 1 calc R U P D 1
H33B H 0.794330 -0.141170 0.715835 0.049 Uiso 0.570(17) 1 calc R U P D 1
C62 C 0.415(3) 0.954(2) 0.756(2) 0.042(3) Uani 0.111(8) 1 d D U P A 1
H62A H 0.343807 0.979279 0.783291 0.050 Uiso 0.111(8) 1 calc R U P A 1
H62B H 0.409631 0.999255 0.714488 0.050 Uiso 0.111(8) 1 calc R U P A 1
C42 C 0.0204(3) 0.6330(3) 0.70741(18) 0.0445(7) Uani 1 1 d D U . . .
H42A H 0.023352 0.698696 0.681411 0.053 Uiso 0.865(8) 1 calc R U P E 1
H42B H -0.053335 0.645456 0.732382 0.053 Uiso 0.865(8) 1 calc R U P E 1
H42C H 0.043484 0.659025 0.663264 0.053 Uiso 0.135(8) 1 calc R U P E 2
H42D H -0.043069 0.688301 0.727192 0.053 Uiso 0.135(8) 1 calc R U P E 2
C44 C 0.0919(3) 0.4469(3) 0.7055(2) 0.0480(8) Uani 1 1 d D U . . .
H44A H 0.035208 0.424506 0.735500 0.058 Uiso 0.865(8) 1 calc R U P E 1
H44B H 0.132711 0.384251 0.678735 0.058 Uiso 0.865(8) 1 calc R U P E 1
H44C H 0.123739 0.427472 0.659580 0.058 Uiso 0.135(8) 1 calc R U P E 2
H44D H 0.079055 0.381267 0.727841 0.058 Uiso 0.135(8) 1 calc R U P E 2
C37 C 1.1326(5) -0.0703(12) 0.5234(7) 0.0465(12) Uani 0.854(7) 1 d D U P F 1
H37A H 1.102796 0.006649 0.533841 0.056 Uiso 0.854(7) 1 calc R U P F 1
H37B H 1.103136 -0.085079 0.478587 0.056 Uiso 0.854(7) 1 calc R U P F 1
C56 C 1.2073(10) 0.1423(4) 0.9264(4) 0.0512(17) Uani 0.895(8) 1 d D U P B 1
H56A H 1.289728 0.105474 0.926755 0.061 Uiso 0.895(8) 1 calc R U P B 1
H56B H 1.168267 0.112169 0.963490 0.061 Uiso 0.895(8) 1 calc R U P B 1
C55 C 1.1924(8) 0.2593(4) 0.9353(4) 0.0496(12) Uani 0.895(8) 1 d D U P B 1
H55A H 1.252421 0.275430 0.964848 0.060 Uiso 0.895(8) 1 calc R U P B 1
H55B H 1.115830 0.293258 0.954169 0.060 Uiso 0.895(8) 1 calc R U P B 1
C36 C 0.8556(10) -0.1962(9) 0.5668(5) 0.045(2) Uani 0.570(17) 1 d D U P D 1
H36A H 0.841961 -0.156867 0.523049 0.055 Uiso 0.570(17) 1 calc R U P D 1
H36B H 0.930887 -0.248424 0.564314 0.055 Uiso 0.570(17) 1 calc R U P D 1
C53 C 1.1451(5) 0.2257(3) 0.8224(2) 0.0495(11) Uani 0.895(8) 1 d D U P B 1
H53A H 1.063140 0.261806 0.816437 0.059 Uiso 0.895(8) 1 calc R U P B 1
H53B H 1.180755 0.209915 0.777013 0.059 Uiso 0.895(8) 1 calc R U P B 1
C46 C 0.5246(3) 0.2032(3) 0.6380(2) 0.0556(9) Uani 1 1 d . . . . .
H46A H 0.550576 0.132350 0.616123 0.067 Uiso 1 1 calc R U . . .
H46B H 0.586790 0.215931 0.667189 0.067 Uiso 1 1 calc R U . . .
C47 C 0.4893(4) 0.2926(3) 0.5850(2) 0.0581(10) Uani 1 1 d . . . . .
H47A H 0.545221 0.338140 0.583177 0.070 Uiso 1 1 calc R U . . .
H47B H 0.484245 0.262226 0.539397 0.070 Uiso 1 1 calc R U . . .
C63 C 0.521(3) 0.9569(18) 0.7971(17) 0.044(3) Uani 0.111(8) 1 d D U P A 1
H63A H 0.582891 0.969748 0.767129 0.053 Uiso 0.111(8) 1 calc R U P A 1
H63B H 0.503195 1.014169 0.831608 0.053 Uiso 0.111(8) 1 calc R U P A 1
C54 C 1.2051(4) 0.2950(3) 0.8617(2) 0.0485(10) Uani 0.895(8) 1 d D U P B 1
H54A H 1.167895 0.371985 0.855162 0.058 Uiso 0.895(8) 1 calc R U P B 1
H54B H 1.286787 0.282096 0.848354 0.058 Uiso 0.895(8) 1 calc R U P B 1
C40 C 1.1919(4) -0.2273(3) 0.5883(2) 0.0503(12) Uani 0.854(7) 1 d D U P F 1
H40A H 1.167298 -0.294827 0.581771 0.060 Uiso 0.854(7) 1 calc R U P F 1
H40B H 1.219518 -0.225729 0.635462 0.060 Uiso 0.854(7) 1 calc R U P F 1
C38 C 1.2616(4) -0.0997(4) 0.5238(3) 0.0514(12) Uani 0.854(7) 1 d D U P F 1
H38A H 1.292635 -0.061550 0.559853 0.062 Uiso 0.854(7) 1 calc R U P F 1
H38B H 1.293709 -0.084631 0.479311 0.062 Uiso 0.854(7) 1 calc R U P F 1
C39 C 1.2849(3) -0.2189(3) 0.5382(2) 0.0491(10) Uani 0.854(7) 1 d D U P F 1
H39A H 1.279033 -0.259332 0.496364 0.059 Uiso 0.854(7) 1 calc R U P F 1
H39B H 1.361879 -0.246110 0.558173 0.059 Uiso 0.854(7) 1 calc R U P F 1
C43 C 0.0351(3) 0.5360(3) 0.6603(2) 0.0444(10) Uani 0.865(8) 1 d D U P E 1
H43A H -0.039861 0.526642 0.644304 0.053 Uiso 0.865(8) 1 calc R U P E 1
H43B H 0.083872 0.542888 0.620547 0.053 Uiso 0.865(8) 1 calc R U P E 1
C34 C 0.7209(8) -0.2262(8) 0.6472(4) 0.0434(16) Uani 0.570(17) 1 d D U P D 1
H34A H 0.748113 -0.287834 0.678352 0.052 Uiso 0.570(17) 1 calc R U P D 1
H34B H 0.636013 -0.208417 0.646290 0.052 Uiso 0.570(17) 1 calc R U P D 1
C58 C 0.8727(6) 0.5765(6) 0.8951(4) 0.0494(16) Uani 0.600(9) 1 d D U P C 1
H58A H 0.881886 0.641123 0.919378 0.059 Uiso 0.600(9) 1 calc R U P C 1
H58B H 0.948981 0.535537 0.879556 0.059 Uiso 0.600(9) 1 calc R U P C 1
C35 C 0.7681(10) -0.2507(9) 0.5791(5) 0.0522(18) Uani 0.570(17) 1 d D U P D 1
H35A H 0.799645 -0.329014 0.574921 0.063 Uiso 0.570(17) 1 calc R U P D 1
H35B H 0.706576 -0.228253 0.545053 0.063 Uiso 0.570(17) 1 calc R U P D 1
Li2 Li 0.3366(4) 0.4287(4) 0.7491(3) 0.0344(10) Uani 1 1 d . . . . .
C59 C 0.8156(5) 0.5063(5) 0.9417(3) 0.0507(15) Uani 0.600(9) 1 d D U P C 1
H59A H 0.865054 0.432978 0.946305 0.061 Uiso 0.600(9) 1 calc R U P C 1
H59B H 0.800313 0.538279 0.987329 0.061 Uiso 0.600(9) 1 calc R U P C 1
Li3 Li 1.1091(4) 0.0031(4) 0.8329(3) 0.0382(11) Uani 1 1 d D . . . .
Li1 Li 0.9890(4) -0.0694(4) 0.6443(3) 0.0381(10) Uani 1 1 d . . . . .
Li4 Li 0.5538(4) 0.6237(4) 0.7972(3) 0.0377(10) Uani 1 1 d D . . . .
C59X C 0.8311(8) 0.4532(8) 0.8983(6) 0.062(2) Uani 0.400(9) 1 d D U P C 2
H59C H 0.842649 0.397751 0.862684 0.074 Uiso 0.400(9) 1 calc R U P C 2
H59D H 0.864127 0.419195 0.941345 0.074 Uiso 0.400(9) 1 calc R U P C 2
C58X C 0.8864(10) 0.5428(11) 0.8779(7) 0.065(3) Uani 0.400(9) 1 d D U P C 2
H58C H 0.902891 0.583338 0.917625 0.077 Uiso 0.400(9) 1 calc R U P C 2
H58D H 0.957605 0.516347 0.851272 0.077 Uiso 0.400(9) 1 calc R U P C 2
C37X C 1.130(3) -0.073(7) 0.521(4) 0.048(3) Uani 0.146(7) 1 d D U P F 2
H37C H 1.120375 0.002317 0.536214 0.057 Uiso 0.146(7) 1 calc R U P F 2
H37D H 1.081765 -0.073747 0.481215 0.057 Uiso 0.146(7) 1 calc R U P F 2
C40X C 1.2094(15) -0.205(2) 0.6016(15) 0.048(3) Uani 0.146(7) 1 d D U P F 2
H40C H 1.220173 -0.280086 0.585903 0.058 Uiso 0.146(7) 1 calc R U P F 2
H40D H 1.209908 -0.205295 0.651878 0.058 Uiso 0.146(7) 1 calc R U P F 2
C39X C 1.3037(16) -0.1555(19) 0.5732(11) 0.049(3) Uani 0.146(7) 1 d D U P F 2
H39C H 1.312786 -0.093667 0.600521 0.059 Uiso 0.146(7) 1 calc R U P F 2
H39D H 1.378174 -0.208758 0.569977 0.059 Uiso 0.146(7) 1 calc R U P F 2
C38X C 1.254(2) -0.121(3) 0.5045(11) 0.049(3) Uani 0.146(7) 1 d D U P F 2
H38C H 1.262264 -0.183104 0.473768 0.059 Uiso 0.146(7) 1 calc R U P F 2
H38D H 1.290882 -0.067408 0.483308 0.059 Uiso 0.146(7) 1 calc R U P F 2
C34X C 0.6916(11) -0.1899(13) 0.6370(6) 0.053(2) Uani 0.430(17) 1 d D U P D 2
H34C H 0.707201 -0.256194 0.665031 0.064 Uiso 0.430(17) 1 calc R U P D 2
H34D H 0.607973 -0.158041 0.637086 0.064 Uiso 0.430(17) 1 calc R U P D 2
C35X C 0.7332(10) -0.2134(11) 0.5682(6) 0.049(2) Uani 0.430(17) 1 d D U P D 2
H35C H 0.751597 -0.291810 0.560414 0.058 Uiso 0.430(17) 1 calc R U P D 2
H35D H 0.674071 -0.178296 0.535123 0.058 Uiso 0.430(17) 1 calc R U P D 2
C33X C 0.7558(14) -0.1110(15) 0.6642(9) 0.046(3) Uani 0.430(17) 1 d D U P D 2
H33C H 0.707435 -0.036894 0.661800 0.056 Uiso 0.430(17) 1 calc R U P D 2
H33D H 0.778301 -0.128271 0.711993 0.056 Uiso 0.430(17) 1 calc R U P D 2
C36X C 0.8337(11) -0.1735(11) 0.5602(6) 0.039(2) Uani 0.430(17) 1 d D U P D 2
H36C H 0.823209 -0.121511 0.521915 0.047 Uiso 0.430(17) 1 calc R U P D 2
H36D H 0.900124 -0.233418 0.549563 0.047 Uiso 0.430(17) 1 calc R U P D 2
C43X C -0.0122(15) 0.5242(12) 0.7004(15) 0.046(3) Uani 0.135(8) 1 d D U P E 2
H43C H -0.065585 0.514413 0.737085 0.055 Uiso 0.135(8) 1 calc R U P E 2
H43D H -0.048863 0.519617 0.656050 0.055 Uiso 0.135(8) 1 calc R U P E 2
O6X O 1.136(6) 0.131(2) 0.870(2) 0.049(3) Uani 0.105(8) 1 d D U P B 2
C53X C 1.107(4) 0.229(2) 0.8318(17) 0.049(3) Uani 0.105(8) 1 d D U P B 2
H53C H 1.026705 0.244323 0.815938 0.059 Uiso 0.105(8) 1 calc R U P B 2
H53D H 1.158305 0.226613 0.791970 0.059 Uiso 0.105(8) 1 calc R U P B 2
C54X C 1.122(3) 0.3112(19) 0.8793(16) 0.051(3) Uani 0.105(8) 1 d D U P B 2
H54C H 1.047847 0.347827 0.899505 0.061 Uiso 0.105(8) 1 calc R U P B 2
H54D H 1.155159 0.365528 0.855576 0.061 Uiso 0.105(8) 1 calc R U P B 2
C56X C 1.194(10) 0.143(3) 0.932(3) 0.050(3) Uani 0.105(8) 1 d D U P B 2
H56C H 1.270668 0.093019 0.932399 0.060 Uiso 0.105(8) 1 calc R U P B 2
H56D H 1.149329 0.126300 0.971081 0.060 Uiso 0.105(8) 1 calc R U P B 2
C55X C 1.204(8) 0.255(3) 0.935(4) 0.051(3) Uani 0.105(8) 1 d D U P B 2
H55C H 1.283974 0.259486 0.925083 0.061 Uiso 0.105(8) 1 calc R U P B 2
H55D H 1.180852 0.286044 0.979806 0.061 Uiso 0.105(8) 1 calc R U P B 2
O9 O 0.5072(12) 0.7761(2) 0.7874(7) 0.0362(12) Uani 0.889(8) 1 d D U P A 2
C61X C 0.4244(9) 0.8294(3) 0.7376(5) 0.0355(10) Uani 0.889(8) 1 d D U P A 2
H61C H 0.346373 0.822618 0.749933 0.043 Uiso 0.889(8) 1 calc R U P A 2
H61D H 0.444197 0.798449 0.692001 0.043 Uiso 0.889(8) 1 calc R U P A 2
C64X C 0.5383(7) 0.8555(3) 0.8302(4) 0.0437(13) Uani 0.889(8) 1 d D U P A 2
H64C H 0.617673 0.860623 0.820185 0.052 Uiso 0.889(8) 1 calc R U P A 2
H64D H 0.533210 0.835936 0.878631 0.052 Uiso 0.889(8) 1 calc R U P A 2
C62X C 0.4314(4) 0.9464(3) 0.7390(2) 0.0425(11) Uani 0.889(8) 1 d D U P A 2
H62C H 0.358275 0.995280 0.724805 0.051 Uiso 0.889(8) 1 calc R U P A 2
H62D H 0.494423 0.958901 0.709767 0.051 Uiso 0.889(8) 1 calc R U P A 2
C63X C 0.4559(4) 0.9592(3) 0.8150(2) 0.0484(10) Uani 0.889(8) 1 d D U P A 2
H63C H 0.490659 1.020751 0.822422 0.058 Uiso 0.889(8) 1 calc R U P A 2
H63D H 0.385296 0.968315 0.842769 0.058 Uiso 0.889(8) 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
O4 C45 1.433(3) . ?
O4 C48 1.439(3) . ?
O4 Li2 1.979(5) . ?
O5 C49 1.449(4) . ?
O5 C52 1.428(3) . ?
O5 Li3 1.947(5) . ?
O8 C61 1.444(17) . ?
O8 C64 1.444(18) . ?
O8 Li4 1.915(16) . ?
O7 C57 1.443(4) . ?
O7 C60 1.455(4) . ?
O7 Li4 1.964(6) . ?
O1 C33 1.459(9) . ?
O1 C36 1.447(9) . ?
O1 Li1 1.936(5) . ?
O1 C33X 1.439(12) . ?
O1 C36X 1.440(11) . ?
O3 C41 1.438(3) . ?
O3 C44 1.447(4) . ?
O3 Li2 1.949(5) . ?
O2 C37 1.437(5) . ?
O2 C40 1.429(5) . ?
O2 Li1 1.949(5) . ?
O2 C37X 1.433(18) . ?
O2 C40X 1.499(17) . ?
O6 C56 1.448(4) . ?
O6 C53 1.439(4) . ?
O6 Li3 1.922(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.437(3) . ?
C26 C27 1.385(3) . ?
C26 Li2 2.518(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(4) . ?
C2 C3 1.415(4) . ?
C14 H14 0.9500 . ?
C14 C9 1.440(4) . ?
C14 C13 1.383(4) . ?
C14 Li1 2.495(6) . ?
C9 C8 1.413(4) . ?
C9 C10 1.440(4) . ?
C9 Li1 2.340(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.440(4) . ?
C30 C29 1.365(4) . ?
C1 H1 0.9500 . ?
C1 C6 1.449(4) . ?
C1 Li3 2.550(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.441(4) . ?
C21 C22 1.381(4) . ?
C21 Li4 2.548(6) . ?
C25 C24 1.422(4) . ?
C25 Li2 2.388(6) . ?
C6 C7 1.405(4) . ?
C6 C5 1.437(4) . ?
C6 Li3 2.358(6) . ?
C20 C23 1.411(4) . ?
C20 C19 1.443(4) . ?
C20 Li4 2.409(6) . ?
C3 C4 1.425(4) . ?
C3 C32 1.457(4) . ?
C12 C13 1.411(4) . ?
C12 C11 1.421(4) . ?
C12 C15 1.466(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.476(4) . ?
C23 Li2 2.226(6) . ?
C23 Li4 2.219(6) . ?
C13 H13 0.9500 . ?
C17 C22 1.410(4) . ?
C17 C18 1.417(4) . ?
C17 C16 1.458(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.469(4) . ?
C7 Li3 2.192(6) . ?
C7 Li1 2.258(6) . ?
C28 C29 1.423(4) . ?
C28 C31 1.464(4) . ?
C22 H22 0.9500 . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.359(4) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C8 Li3 2.247(6) . ?
C8 Li1 2.213(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.521(19) . ?
C32 H32 0.9500 . ?
C32 C31 1.351(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.363(4) . ?
C10 H10 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.351(5) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.363(4) . ?
C19 H19 0.9500 . ?
C24 H24 0.9500 . ?
C24 Li2 2.221(6) . ?
C24 Li4 2.204(6) . ?
C16 H16 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.507(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.516(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.526(4) . ?
C51 C52 1.521(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C58 1.521(7) . ?
C57 C58X 1.496(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C59 1.479(6) . ?
C60 C59X 1.486(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.475(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.524(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43 1.535(5) . ?
C42 C43X 1.544(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C43 1.478(5) . ?
C44 C43X 1.402(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.505(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.481(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.533(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.413(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.495(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.529(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.508(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.459(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.547(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Li3 O6X 1.895(17) . ?
Li4 O9 1.910(5) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C59X C58X 1.510(13) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C37X H37C 0.9900 . ?
C37X H37D 0.9900 . ?
C37X C38X 1.50(2) . ?
C40X H40C 0.9900 . ?
C40X H40D 0.9900 . ?
C40X C39X 1.527(18) . ?
C39X H39C 0.9900 . ?
C39X H39D 0.9900 . ?
C39X C38X 1.503(18) . ?
C38X H38C 0.9900 . ?
C38X H38D 0.9900 . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C34X C35X 1.450(11) . ?
C34X C33X 1.515(13) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
C35X C36X 1.426(11) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
O6X C53X 1.431(18) . ?
O6X C56X 1.437(17) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C53X C54X 1.457(18) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X C55X 1.53(2) . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C56X C55X 1.472(19) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
O9 C61X 1.447(4) . ?
O9 C64X 1.444(4) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C61X C62X 1.524(5) . ?
C64X H64C 0.9900 . ?
C64X H64D 0.9900 . ?
C64X C63X 1.486(6) . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C62X C63X 1.546(6) . ?
C63X H63C 0.9900 . ?
C63X H63D 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
C45 O4 C48 106.0(2) . . ?
C45 O4 Li2 128.7(2) . . ?
C48 O4 Li2 116.9(2) . . ?
C49 O5 Li3 112.6(2) . . ?
C52 O5 C49 109.2(2) . . ?
C52 O5 Li3 130.0(2) . . ?
C61 O8 C64 109.5(16) . . ?
C61 O8 Li4 125(2) . . ?
C64 O8 Li4 125(2) . . ?
C57 O7 C60 106.3(2) . . ?
C57 O7 Li4 117.1(2) . . ?
C60 O7 Li4 122.7(2) . . ?
C33 O1 Li1 125.0(5) . . ?
C36 O1 C33 107.8(6) . . ?
C36 O1 Li1 122.7(5) . . ?
C33X O1 Li1 124.6(7) . . ?
C33X O1 C36X 107.1(9) . . ?
C36X O1 Li1 128.3(5) . . ?
C41 O3 C44 107.6(2) . . ?
C41 O3 Li2 122.9(2) . . ?
C44 O3 Li2 125.1(2) . . ?
C37 O2 Li1 119.0(6) . . ?
C40 O2 C37 109.5(4) . . ?
C40 O2 Li1 123.4(3) . . ?
C37X O2 Li1 120(4) . . ?
C37X O2 C40X 105.9(15) . . ?
C40X O2 Li1 115.4(12) . . ?
C56 O6 Li3 126.0(3) . . ?
C53 O6 C56 108.6(3) . . ?
C53 O6 Li3 125.3(3) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 Li2 68.06(18) . . ?
C27 C26 H26 119.0 . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 Li2 134.4(2) . . ?
Li2 C26 H26 70.3 . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.9(2) . . ?
C3 C2 H2 118.6 . . ?
C9 C14 H14 118.9 . . ?
C9 C14 Li1 66.88(18) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C9 122.2(2) . . ?
C13 C14 Li1 133.7(2) . . ?
Li1 C14 H14 72.0 . . ?
C14 C9 C10 113.9(3) . . ?
C14 C9 Li1 78.65(19) . . ?
C8 C9 C14 124.9(2) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 Li1 67.1(2) . . ?
C10 C9 Li1 126.7(2) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C25 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
C2 C1 C6 122.6(2) . . ?
C2 C1 Li3 136.6(2) . . ?
C6 C1 H1 118.7 . . ?
C6 C1 Li3 65.72(18) . . ?
Li3 C1 H1 70.8 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 Li4 67.87(18) . . ?
C22 C21 H21 118.8 . . ?
C22 C21 C20 122.5(2) . . ?
C22 C21 Li4 138.8(2) . . ?
Li4 C21 H21 67.0 . . ?
C26 C25 C30 114.1(2) . . ?
C26 C25 Li2 78.00(19) . . ?
C30 C25 Li2 130.9(2) . . ?
C24 C25 C26 124.2(2) . . ?
C24 C25 C30 121.6(2) . . ?
C24 C25 Li2 65.71(19) . . ?
C1 C6 Li3 80.23(19) . . ?
C7 C6 C1 124.2(2) . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 Li3 65.7(2) . . ?
C5 C6 C1 113.3(2) . . ?
C5 C6 Li3 125.9(2) . . ?
C21 C20 C19 113.3(2) . . ?
C21 C20 Li4 78.48(19) . . ?
C23 C20 C21 125.5(2) . . ?
C23 C20 C19 121.2(2) . . ?
C23 C20 Li4 65.0(2) . . ?
C19 C20 Li4 132.3(2) . . ?
C2 C3 C4 114.6(2) . . ?
C2 C3 C32 125.4(2) . . ?
C4 C3 C32 119.9(2) . . ?
C13 C12 C11 115.1(3) . . ?
C13 C12 C15 124.6(3) . . ?
C11 C12 C15 120.2(3) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.1(2) . . ?
C28 C27 H27 118.5 . . ?
C20 C23 H23 115.6 . . ?
C20 C23 C24 128.7(2) . . ?
C20 C23 Li2 114.6(2) . . ?
C20 C23 Li4 79.8(2) . . ?
C24 C23 H23 115.6 . . ?
C24 C23 Li2 70.4(2) . . ?
C24 C23 Li4 70.0(2) . . ?
Li2 C23 H23 84.7 . . ?
Li4 C23 H23 127.0 . . ?
Li4 C23 Li2 137.4(2) . . ?
C14 C13 C12 122.9(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C22 C17 C18 114.9(3) . . ?
C22 C17 C16 124.6(3) . . ?
C18 C17 C16 120.4(3) . . ?
C6 C7 H7 116.3 . . ?
C6 C7 C8 127.3(2) . . ?
C6 C7 Li3 78.6(2) . . ?
C6 C7 Li1 117.0(2) . . ?
C8 C7 H7 116.3 . . ?
C8 C7 Li3 72.7(2) . . ?
C8 C7 Li1 69.2(2) . . ?
Li3 C7 H7 123.9 . . ?
Li3 C7 Li1 140.3(2) . . ?
Li1 C7 H7 83.7 . . ?
C27 C28 C29 115.3(2) . . ?
C27 C28 C31 124.0(2) . . ?
C29 C28 C31 120.7(2) . . ?
C21 C22 C17 123.0(3) . . ?
C21 C22 H22 118.5 . . ?
C17 C22 H22 118.5 . . ?
C30 C29 C28 122.9(2) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.3(3) . . ?
C5 C4 H4 118.4 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 123.0(2) . . ?
C4 C5 H5 118.5 . . ?
C9 C8 C7 127.6(2) . . ?
C9 C8 H8 116.2 . . ?
C9 C8 Li3 119.6(2) . . ?
C9 C8 Li1 76.9(2) . . ?
C7 C8 H8 116.2 . . ?
C7 C8 Li3 68.7(2) . . ?
C7 C8 Li1 72.5(2) . . ?
Li3 C8 H8 81.5 . . ?
Li1 C8 H8 126.6 . . ?
Li1 C8 Li3 139.7(2) . . ?
O8 C61 H61A 110.2 . . ?
O8 C61 H61B 110.2 . . ?
O8 C61 C62 107.4(18) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C3 C32 H32 113.8 . . ?
C31 C32 C3 132.4(3) . . ?
C31 C32 H32 113.8 . . ?
C12 C11 H11 118.5 . . ?
C10 C11 C12 123.1(3) . . ?
C10 C11 H11 118.5 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 H10 118.6 . . ?
C12 C15 H15 114.2 . . ?
C16 C15 C12 131.7(3) . . ?
C16 C15 H15 114.2 . . ?
C28 C31 H31 114.0 . . ?
C32 C31 C28 131.9(3) . . ?
C32 C31 H31 114.0 . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C20 C19 H19 118.5 . . ?
C18 C19 C20 123.0(3) . . ?
C18 C19 H19 118.5 . . ?
C25 C24 C23 127.5(2) . . ?
C25 C24 H24 116.3 . . ?
C25 C24 Li2 78.6(2) . . ?
C25 C24 Li4 113.9(2) . . ?
C23 C24 H24 116.3 . . ?
C23 C24 Li2 70.8(2) . . ?
C23 C24 Li4 71.1(2) . . ?
Li2 C24 H24 126.5 . . ?
Li4 C24 H24 84.8 . . ?
Li4 C24 Li2 138.7(2) . . ?
C17 C16 H16 114.1 . . ?
C15 C16 C17 131.7(3) . . ?
C15 C16 H16 114.1 . . ?
O4 C45 H45A 110.8 . . ?
O4 C45 H45B 110.8 . . ?
O4 C45 C46 104.8(2) . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
O3 C41 H41A 110.4 . . ?
O3 C41 H41B 110.4 . . ?
O3 C41 C42 106.7(2) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O5 C49 H49A 110.5 . . ?
O5 C49 H49B 110.5 . . ?
O5 C49 C50 105.9(2) . . ?
H49A C49 H49B 108.7 . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
O4 C48 H48A 110.5 . . ?
O4 C48 H48B 110.5 . . ?
O4 C48 C47 106.3(3) . . ?
H48A C48 H48B 108.7 . . ?
C47 C48 H48A 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H51A C51 H51B 109.2 . . ?
C50 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
C52 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C52 C51 C50 102.0(2) . . ?
O7 C57 H57A 110.9 . . ?
O7 C57 H57B 110.9 . . ?
O7 C57 H57C 109.7 . . ?
O7 C57 H57D 109.7 . . ?
O7 C57 C58 104.1(3) . . ?
O7 C57 C58X 109.8(5) . . ?
H57A C57 H57B 109.0 . . ?
H57C C57 H57D 108.2 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
C58X C57 H57C 109.7 . . ?
C58X C57 H57D 109.7 . . ?
O7 C60 H60A 110.4 . . ?
O7 C60 H60B 110.4 . . ?
O7 C60 H60C 110.5 . . ?
O7 C60 H60D 110.5 . . ?
O7 C60 C59 106.4(3) . . ?
O7 C60 C59X 106.1(4) . . ?
H60A C60 H60B 108.6 . . ?
H60C C60 H60D 108.7 . . ?
C59 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
C59X C60 H60C 110.5 . . ?
C59X C60 H60D 110.5 . . ?
C49 C50 C51 101.7(2) . . ?
C49 C50 H50A 111.4 . . ?
C49 C50 H50B 111.4 . . ?
C51 C50 H50A 111.4 . . ?
C51 C50 H50B 111.4 . . ?
H50A C50 H50B 109.3 . . ?
O5 C52 C51 106.6(2) . . ?
O5 C52 H52A 110.4 . . ?
O5 C52 H52B 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O8 C64 H64A 110.4 . . ?
O8 C64 H64B 110.4 . . ?
O8 C64 C63 106.6(19) . . ?
H64A C64 H64B 108.6 . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
O1 C33 H33A 110.4 . . ?
O1 C33 H33B 110.4 . . ?
O1 C33 C34 106.8(6) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C61 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C61 C62 C63 103(2) . . ?
H62A C62 H62B 109.2 . . ?
C63 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C41 C42 H42C 111.7 . . ?
C41 C42 H42D 111.7 . . ?
C41 C42 C43 103.9(3) . . ?
C41 C42 C43X 100.4(8) . . ?
H42A C42 H42B 109.0 . . ?
H42C C42 H42D 109.5 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C43X C42 H42C 111.7 . . ?
C43X C42 H42D 111.7 . . ?
O3 C44 H44A 110.8 . . ?
O3 C44 H44B 110.8 . . ?
O3 C44 H44C 109.8 . . ?
O3 C44 H44D 109.8 . . ?
O3 C44 C43 104.8(3) . . ?
H44A C44 H44B 108.9 . . ?
H44C C44 H44D 108.3 . . ?
C43 C44 H44A 110.8 . . ?
C43 C44 H44B 110.8 . . ?
C43X C44 O3 109.2(8) . . ?
C43X C44 H44C 109.8 . . ?
C43X C44 H44D 109.8 . . ?
O2 C37 H37A 110.7 . . ?
O2 C37 H37B 110.7 . . ?
O2 C37 C38 105.2(4) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
O6 C56 H56A 110.4 . . ?
O6 C56 H56B 110.4 . . ?
O6 C56 C55 106.5(3) . . ?
H56A C56 H56B 108.6 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
C56 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
C56 C55 C54 100.7(6) . . ?
H55A C55 H55B 109.4 . . ?
C54 C55 H55A 111.6 . . ?
C54 C55 H55B 111.6 . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C35 C36 O1 108.8(7) . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
O6 C53 H53A 110.5 . . ?
O6 C53 H53B 110.5 . . ?
O6 C53 C54 106.0(3) . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C45 C46 C47 103.5(3) . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C48 C47 C46 105.0(3) . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C64 C63 C62 105(2) . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C55 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
C53 C54 C55 102.9(3) . . ?
C53 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
O2 C40 H40A 110.6 . . ?
O2 C40 H40B 110.6 . . ?
O2 C40 C39 105.8(3) . . ?
H40A C40 H40B 108.7 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
C37 C38 H38A 111.6 . . ?
C37 C38 H38B 111.6 . . ?
C37 C38 C39 100.7(6) . . ?
H38A C38 H38B 109.4 . . ?
C39 C38 H38A 111.6 . . ?
C39 C38 H38B 111.6 . . ?
C40 C39 C38 103.2(3) . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C44 C43 C42 101.8(3) . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.7(6) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
C57 C58 C59 105.3(5) . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C36 C35 C34 109.8(6) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O4 Li2 C26 93.91(19) . . ?
O4 Li2 C25 127.8(2) . . ?
O4 Li2 C23 116.8(2) . . ?
O4 Li2 C24 145.7(3) . . ?
O3 Li2 O4 101.0(2) . . ?
O3 Li2 C26 152.8(3) . . ?
O3 Li2 C25 126.9(2) . . ?
O3 Li2 C23 110.3(2) . . ?
O3 Li2 C24 110.2(2) . . ?
C25 Li2 C26 33.94(10) . . ?
C23 Li2 C26 82.28(18) . . ?
C23 Li2 C25 68.47(17) . . ?
C24 Li2 C26 64.10(15) . . ?
C24 Li2 C25 35.72(12) . . ?
C24 Li2 C23 38.77(13) . . ?
C60 C59 C58 104.5(4) . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O5 Li3 C1 119.1(3) . . ?
O5 Li3 C6 103.0(2) . . ?
O5 Li3 C7 107.5(2) . . ?
O5 Li3 C8 131.8(3) . . ?
O6 Li3 O5 102.4(3) . . ?
O6 Li3 C1 106.0(3) . . ?
O6 Li3 C6 140.0(3) . . ?
O6 Li3 C7 149.7(3) . . ?
O6 Li3 C8 114.1(3) . . ?
C6 Li3 C1 34.05(11) . . ?
C7 Li3 C1 63.76(16) . . ?
C7 Li3 C6 35.74(13) . . ?
C7 Li3 C8 38.61(14) . . ?
C8 Li3 C1 80.60(18) . . ?
C8 Li3 C6 67.97(17) . . ?
O6X Li3 O5 101.7(11) . . ?
O6X Li3 C1 99.2(19) . . ?
O6X Li3 C6 133(2) . . ?
O6X Li3 C7 150.7(11) . . ?
O6X Li3 C8 119.0(13) . . ?
O1 Li1 O2 102.1(2) . . ?
O1 Li1 C14 108.8(2) . . ?
O1 Li1 C9 143.1(3) . . ?
O1 Li1 C7 114.3(3) . . ?
O1 Li1 C8 150.5(3) . . ?
O2 Li1 C14 127.0(3) . . ?
O2 Li1 C9 106.5(2) . . ?
O2 Li1 C7 122.0(3) . . ?
O2 Li1 C8 104.0(2) . . ?
C9 Li1 C14 34.47(11) . . ?
C7 Li1 C14 82.32(18) . . ?
C7 Li1 C9 68.40(17) . . ?
C8 Li1 C14 64.69(16) . . ?
C8 Li1 C9 36.02(13) . . ?
C8 Li1 C7 38.34(14) . . ?
O8 Li4 O7 103.5(14) . . ?
O8 Li4 C21 132(4) . . ?
O8 Li4 C20 113(2) . . ?
O8 Li4 C23 108.7(15) . . ?
O8 Li4 C24 122(4) . . ?
O7 Li4 C21 95.9(2) . . ?
O7 Li4 C20 129.6(2) . . ?
O7 Li4 C23 147.7(3) . . ?
O7 Li4 C24 118.6(3) . . ?
C20 Li4 C21 33.65(11) . . ?
C23 Li4 C21 63.82(16) . . ?
C23 Li4 C20 35.20(12) . . ?
C24 Li4 C21 83.39(18) . . ?
C24 Li4 C20 68.54(17) . . ?
C24 Li4 C23 38.99(14) . . ?
O9 Li4 O7 105.6(3) . . ?
O9 Li4 C21 133.6(6) . . ?
O9 Li4 C20 113.1(4) . . ?
O9 Li4 C23 106.5(3) . . ?
O9 Li4 C24 118.6(5) . . ?
C60 C59X H59C 110.6 . . ?
C60 C59X H59D 110.6 . . ?
C60 C59X C58X 105.6(7) . . ?
H59C C59X H59D 108.8 . . ?
C58X C59X H59C 110.6 . . ?
C58X C59X H59D 110.6 . . ?
C57 C58X C59X 98.9(8) . . ?
C57 C58X H58C 112.0 . . ?
C57 C58X H58D 112.0 . . ?
C59X C58X H58C 112.0 . . ?
C59X C58X H58D 112.0 . . ?
H58C C58X H58D 109.7 . . ?
O2 C37X H37C 110.3 . . ?
O2 C37X H37D 110.3 . . ?
O2 C37X C38X 107(2) . . ?
H37C C37X H37D 108.5 . . ?
C38X C37X H37C 110.3 . . ?
C38X C37X H37D 110.3 . . ?
O2 C40X H40C 110.6 . . ?
O2 C40X H40D 110.6 . . ?
O2 C40X C39X 105.6(14) . . ?
H40C C40X H40D 108.8 . . ?
C39X C40X H40C 110.6 . . ?
C39X C40X H40D 110.6 . . ?
C40X C39X H39C 111.9 . . ?
C40X C39X H39D 111.9 . . ?
H39C C39X H39D 109.6 . . ?
C38X C39X C40X 99.4(16) . . ?
C38X C39X H39C 111.9 . . ?
C38X C39X H39D 111.9 . . ?
C37X C38X H38C 111.4 . . ?
C37X C38X H38D 111.4 . . ?
C39X C38X C37X 102(3) . . ?
C39X C38X H38C 111.4 . . ?
C39X C38X H38D 111.4 . . ?
H38C C38X H38D 109.3 . . ?
H34C C34X H34D 108.7 . . ?
C35X C34X H34C 110.6 . . ?
C35X C34X H34D 110.6 . . ?
C35X C34X C33X 105.9(8) . . ?
C33X C34X H34C 110.6 . . ?
C33X C34X H34D 110.6 . . ?
C34X C35X H35C 110.2 . . ?
C34X C35X H35D 110.2 . . ?
H35C C35X H35D 108.5 . . ?
C36X C35X C34X 107.4(8) . . ?
C36X C35X H35C 110.2 . . ?
C36X C35X H35D 110.2 . . ?
O1 C33X C34X 105.7(9) . . ?
O1 C33X H33C 110.6 . . ?
O1 C33X H33D 110.6 . . ?
C34X C33X H33C 110.6 . . ?
C34X C33X H33D 110.6 . . ?
H33C C33X H33D 108.7 . . ?
O1 C36X H36C 109.7 . . ?
O1 C36X H36D 109.7 . . ?
C35X C36X O1 110.0(8) . . ?
C35X C36X H36C 109.7 . . ?
C35X C36X H36D 109.7 . . ?
H36C C36X H36D 108.2 . . ?
C42 C43X H43C 110.8 . . ?
C42 C43X H43D 110.8 . . ?
C44 C43X C42 105.0(11) . . ?
C44 C43X H43C 110.8 . . ?
C44 C43X H43D 110.8 . . ?
H43C C43X H43D 108.8 . . ?
C53X O6X Li3 120.7(19) . . ?
C53X O6X C56X 111.4(16) . . ?
C56X O6X Li3 128(2) . . ?
O6X C53X H53C 110.8 . . ?
O6X C53X H53D 110.8 . . ?
O6X C53X C54X 104.9(16) . . ?
H53C C53X H53D 108.8 . . ?
C54X C53X H53C 110.8 . . ?
C54X C53X H53D 110.8 . . ?
C53X C54X H54C 110.2 . . ?
C53X C54X H54D 110.2 . . ?
C53X C54X C55X 107(2) . . ?
H54C C54X H54D 108.5 . . ?
C55X C54X H54C 110.2 . . ?
C55X C54X H54D 110.2 . . ?
O6X C56X H56C 110.2 . . ?
O6X C56X H56D 110.2 . . ?
O6X C56X C55X 107.7(17) . . ?
H56C C56X H56D 108.5 . . ?
C55X C56X H56C 110.2 . . ?
C55X C56X H56D 110.2 . . ?
C54X C55X H55C 111.1 . . ?
C54X C55X H55D 111.1 . . ?
C56X C55X C54X 103(2) . . ?
C56X C55X H55C 111.1 . . ?
C56X C55X H55D 111.1 . . ?
H55C C55X H55D 109.1 . . ?
C61X O9 Li4 123.2(3) . . ?
C64X O9 Li4 127.2(4) . . ?
C64X O9 C61X 109.4(3) . . ?
O9 C61X H61C 110.8 . . ?
O9 C61X H61D 110.8 . . ?
O9 C61X C62X 104.7(3) . . ?
H61C C61X H61D 108.9 . . ?
C62X C61X H61C 110.8 . . ?
C62X C61X H61D 110.8 . . ?
O9 C64X H64C 110.4 . . ?
O9 C64X H64D 110.4 . . ?
O9 C64X C63X 106.6(4) . . ?
H64C C64X H64D 108.6 . . ?
C63X C64X H64C 110.4 . . ?
C63X C64X H64D 110.4 . . ?
C61X C62X H62C 111.6 . . ?
C61X C62X H62D 111.6 . . ?
C61X C62X C63X 100.8(4) . . ?
H62C C62X H62D 109.4 . . ?
C63X C62X H62C 111.6 . . ?
C63X C62X H62D 111.6 . . ?
C64X C63X C62X 101.5(4) . . ?
C64X C63X H63C 111.5 . . ?
C64X C63X H63D 111.5 . . ?
C62X C63X H63C 111.5 . . ?
C62X C63X H63D 111.5 . . ?
H63C C63X H63D 109.3 . . ?

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
O4 C45 C46 C47 -30.9(3) . . . . ?
O4 C48 C47 C46 11.6(4) . . . . ?
O5 C49 C50 C51 33.3(3) . . . . ?
O5 Li3 O6X C53X 176(4) . . . . ?
O5 Li3 O6X C56X 2(8) . . . . ?
O8 C61 C62 C63 20(10) . . . . ?
O8 C64 C63 C62 28(8) . . . . ?
O7 C57 C58 C59 22.4(6) . . . . ?
O7 C57 C58X C59X 31.4(10) . . . . ?
O7 C60 C59 C58 -20.3(6) . . . . ?
O7 C60 C59X C58X 29.0(10) . . . . ?
O1 C33 C34 C35 -14.1(11) . . . . ?
O1 C36 C35 C34 -9.1(10) . . . . ?
O3 C41 C42 C43 -10.7(4) . . . . ?
O3 C41 C42 C43X 28.0(11) . . . . ?
O3 C44 C43 C42 -39.2(4) . . . . ?
O3 C44 C43X C42 26.4(19) . . . . ?
O2 C37 C38 C39 36.5(13) . . . . ?
O2 C40 C39 C38 26.6(5) . . . . ?
O2 C37X C38X C39X -37(8) . . . . ?
O2 C40X C39X C38X -37(3) . . . . ?
O6 C56 C55 C54 -34.5(10) . . . . ?
O6 C53 C54 C55 -28.8(6) . . . . ?
C26 C25 C24 C23 -0.4(4) . . . . ?
C26 C25 C24 Li2 54.3(3) . . . . ?
C26 C25 C24 Li4 -84.2(3) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C28 C31 177.7(3) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C2 C1 C6 C5 -6.2(4) . . . . ?
C2 C1 C6 Li3 -131.1(3) . . . . ?
C2 C3 C4 C5 -4.8(4) . . . . ?
C2 C3 C32 C31 21.6(5) . . . . ?
C14 C9 C8 C7 0.9(4) . . . . ?
C14 C9 C8 Li3 -83.9(3) . . . . ?
C14 C9 C8 Li1 56.2(3) . . . . ?
C14 C9 C10 C11 2.5(4) . . . . ?
C9 C14 C13 C12 0.7(4) . . . . ?
C30 C25 C24 C23 -179.2(3) . . . . ?
C30 C25 C24 Li2 -124.4(3) . . . . ?
C30 C25 C24 Li4 97.0(3) . . . . ?
C1 C2 C3 C4 3.7(4) . . . . ?
C1 C2 C3 C32 179.9(3) . . . . ?
C1 C6 C7 C8 0.2(4) . . . . ?
C1 C6 C7 Li3 57.8(3) . . . . ?
C1 C6 C7 Li1 -83.3(3) . . . . ?
C1 C6 C5 C4 5.1(4) . . . . ?
C1 Li3 O6X C53X -62(5) . . . . ?
C1 Li3 O6X C56X 124(7) . . . . ?
C21 C20 C23 C24 -0.8(4) . . . . ?
C21 C20 C23 Li2 -84.8(3) . . . . ?
C21 C20 C23 Li4 52.9(3) . . . . ?
C21 C20 C19 C18 3.2(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C6 C7 C8 C9 -51.5(4) . . . . ?
C6 C7 C8 Li3 60.1(3) . . . . ?
C6 C7 C8 Li1 -108.7(3) . . . . ?
C6 Li3 O6X C53X -64(6) . . . . ?
C6 Li3 O6X C56X 122(7) . . . . ?
C20 C21 C22 C17 0.0(4) . . . . ?
C20 C23 C24 C25 -48.4(4) . . . . ?
C20 C23 C24 Li2 -106.3(3) . . . . ?
C20 C23 C24 Li4 57.7(3) . . . . ?
C3 C2 C1 C6 1.9(4) . . . . ?
C3 C2 C1 Li3 -86.1(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C32 C31 C28 10.3(6) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C12 C15 C16 C17 9.5(6) . . . . ?
C27 C26 C25 C30 0.0(4) . . . . ?
C27 C26 C25 C24 -178.9(3) . . . . ?
C27 C26 C25 Li2 -129.6(3) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C27 C28 C31 C32 28.3(5) . . . . ?
C23 C20 C19 C18 -177.8(3) . . . . ?
C13 C14 C9 C8 -179.6(2) . . . . ?
C13 C14 C9 C10 -3.0(4) . . . . ?
C13 C14 C9 Li1 -128.3(3) . . . . ?
C13 C12 C11 C10 -2.5(4) . . . . ?
C13 C12 C15 C16 29.3(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C7 C6 C5 C4 -178.4(3) . . . . ?
C7 Li3 O6X C53X -11(8) . . . . ?
C7 Li3 O6X C56X 175(6) . . . . ?
C22 C21 C20 C23 177.7(3) . . . . ?
C22 C21 C20 C19 -3.3(4) . . . . ?
C22 C21 C20 Li4 -134.7(3) . . . . ?
C22 C17 C18 C19 -3.8(4) . . . . ?
C22 C17 C16 C15 24.5(5) . . . . ?
C29 C30 C25 C26 -0.1(4) . . . . ?
C29 C30 C25 C24 178.8(3) . . . . ?
C29 C30 C25 Li2 94.8(3) . . . . ?
C29 C28 C31 C32 -155.2(3) . . . . ?
C4 C3 C32 C31 -162.4(3) . . . . ?
C5 C6 C7 C8 -176.0(3) . . . . ?
C5 C6 C7 Li3 -118.3(3) . . . . ?
C5 C6 C7 Li1 100.5(3) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C8 Li3 O6X C53X 22(6) . . . . ?
C8 Li3 O6X C56X -152(7) . . . . ?
C61 O8 C64 C63 -15(12) . . . . ?
C61 C62 C63 C64 -29(6) . . . . ?
C32 C3 C4 C5 178.7(3) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C11 C12 C15 C16 -155.3(3) . . . . ?
C10 C9 C8 C7 -175.5(3) . . . . ?
C10 C9 C8 Li3 99.7(3) . . . . ?
C10 C9 C8 Li1 -120.2(3) . . . . ?
C15 C12 C13 C14 177.6(2) . . . . ?
C15 C12 C11 C10 -178.3(3) . . . . ?
C31 C28 C29 C30 -178.0(3) . . . . ?
C18 C17 C22 C21 3.6(4) . . . . ?
C18 C17 C16 C15 -160.0(3) . . . . ?
C19 C20 C23 C24 -179.7(3) . . . . ?
C19 C20 C23 Li2 96.4(3) . . . . ?
C19 C20 C23 Li4 -125.9(3) . . . . ?
C16 C17 C22 C21 179.3(3) . . . . ?
C16 C17 C18 C19 -179.6(3) . . . . ?
C45 O4 C48 C47 -31.9(3) . . . . ?
C45 C46 C47 C48 11.5(4) . . . . ?
C41 O3 C44 C43 33.9(4) . . . . ?
C41 O3 C44 C43X -8.4(13) . . . . ?
C41 C42 C43 C44 30.1(4) . . . . ?
C41 C42 C43X C44 -32.9(18) . . . . ?
C49 O5 C52 C51 -8.4(4) . . . . ?
C48 O4 C45 C46 39.5(3) . . . . ?
C57 O7 C60 C59 36.0(4) . . . . ?
C57 O7 C60 C59X -8.8(6) . . . . ?
C57 C58 C59 C60 -1.3(7) . . . . ?
C60 O7 C57 C58 -35.9(4) . . . . ?
C60 O7 C57 C58X -14.9(7) . . . . ?
C60 C59X C58X C57 -35.8(11) . . . . ?
C50 C51 C52 O5 28.8(4) . . . . ?
C52 O5 C49 C50 -16.0(3) . . . . ?
C52 C51 C50 C49 -37.1(3) . . . . ?
C64 O8 C61 C62 -4(13) . . . . ?
C33 O1 C36 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 14.3(10) . . . . ?
C44 O3 C41 C42 -13.8(3) . . . . ?
C37 O2 C40 C39 -3.6(10) . . . . ?
C37 C38 C39 C40 -38.0(8) . . . . ?
C56 O6 C53 C54 7.6(7) . . . . ?
C56 C55 C54 C53 38.3(7) . . . . ?
C36 O1 C33 C34 9.0(11) . . . . ?
C53 O6 C56 C55 17.7(10) . . . . ?
C40 O2 C37 C38 -21.1(14) . . . . ?
Li2 O4 C45 C46 -107.0(3) . . . . ?
Li2 O4 C48 C47 119.3(3) . . . . ?
Li2 O3 C41 C42 143.7(3) . . . . ?
Li2 O3 C44 C43 -122.9(3) . . . . ?
Li2 O3 C44 C43X -165.2(13) . . . . ?
Li2 C26 C25 C30 129.6(3) . . . . ?
Li2 C26 C25 C24 -49.2(3) . . . . ?
Li2 C26 C27 C28 -90.3(4) . . . . ?
Li2 C25 C24 C23 -54.7(3) . . . . ?
Li2 C25 C24 Li4 -138.5(3) . . . . ?
Li2 C23 C24 C25 57.9(3) . . . . ?
Li2 C23 C24 Li4 163.9(2) . . . . ?
Li3 O5 C49 C50 136.1(3) . . . . ?
Li3 O5 C52 C51 -154.1(3) . . . . ?
Li3 O6 C56 C55 -160.6(7) . . . . ?
Li3 O6 C53 C54 -174.1(5) . . . . ?
Li3 C1 C6 C7 -51.5(3) . . . . ?
Li3 C1 C6 C5 125.0(3) . . . . ?
Li3 C6 C7 C8 -57.7(3) . . . . ?
Li3 C6 C7 Li1 -141.1(3) . . . . ?
Li3 C6 C5 C4 99.9(3) . . . . ?
Li3 C7 C8 C9 -111.7(3) . . . . ?
Li3 C7 C8 Li1 -168.8(2) . . . . ?
Li3 O6X C53X C54X 171(4) . . . . ?
Li3 O6X C56X C55X 174(8) . . . . ?
Li1 O1 C33 C34 -147.6(6) . . . . ?
Li1 O1 C36 C35 157.1(6) . . . . ?
Li1 O1 C33X C34X -163.7(8) . . . . ?
Li1 O1 C36X C35X 171.4(7) . . . . ?
Li1 O2 C37 C38 128.6(8) . . . . ?
Li1 O2 C40 C39 -151.7(3) . . . . ?
Li1 O2 C37X C38X 146(5) . . . . ?
Li1 O2 C40X C39X -120.5(17) . . . . ?
Li1 C14 C9 C8 -51.3(3) . . . . ?
Li1 C14 C9 C10 125.3(3) . . . . ?
Li1 C14 C13 C12 -87.0(4) . . . . ?
Li1 C9 C8 C7 -55.4(3) . . . . ?
Li1 C9 C8 Li3 -140.2(3) . . . . ?
Li1 C9 C10 C11 96.1(3) . . . . ?
Li1 C7 C8 C9 57.2(3) . . . . ?
Li1 C7 C8 Li3 168.8(2) . . . . ?
Li4 O8 C61 C62 170(10) . . . . ?
Li4 O8 C64 C63 171(10) . . . . ?
Li4 O7 C57 C58 -177.4(4) . . . . ?
Li4 O7 C57 C58X -156.4(7) . . . . ?
Li4 O7 C60 C59 174.8(4) . . . . ?
Li4 O7 C60 C59X 130.0(6) . . . . ?
Li4 C21 C20 C23 -47.6(3) . . . . ?
Li4 C21 C20 C19 131.4(3) . . . . ?
Li4 C21 C22 C17 -92.8(4) . . . . ?
Li4 C20 C23 C24 -53.8(3) . . . . ?
Li4 C20 C23 Li2 -137.7(3) . . . . ?
Li4 C20 C19 C18 98.9(4) . . . . ?
Li4 C23 C24 C25 -106.0(3) . . . . ?
Li4 C23 C24 Li2 -163.9(2) . . . . ?
Li4 O9 C61X C62X -169.4(11) . . . . ?
Li4 O9 C64X C63X -163.7(12) . . . . ?
C37X O2 C40X C39X 15(6) . . . . ?
C40X O2 C37X C38X 13(8) . . . . ?
C40X C39X C38X C37X 44(5) . . . . ?
C34X C35X C36X O1 -1.8(13) . . . . ?
C35X C34X C33X O1 -19.6(16) . . . . ?
C33X O1 C36X C35X -10.9(14) . . . . ?
C33X C34X C35X C36X 13.1(14) . . . . ?
C36X O1 C33X C34X 18.5(16) . . . . ?
O6X C53X C54X C55X 22(6) . . . . ?
O6X C56X C55X C54X 14(11) . . . . ?
C53X O6X C56X C55X 0(11) . . . . ?
C53X C54X C55X C56X -22(9) . . . . ?
C56X O6X C53X C54X -14(7) . . . . ?
O9 C61X C62X C63X -34.6(10) . . . . ?
O9 C64X C63X C62X -32.3(9) . . . . ?
C61X O9 C64X C63X 11.0(13) . . . . ?
C61X C62X C63X C64X 40.4(6) . . . . ?
C64X O9 C61X C62X 15.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.800(5)
2 0.200(5)

#====END
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2272270'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_ABSMU01_5                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;
_vrf_PLAT092_5                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;
_vrf_PLAT912_5                   
;
RESPONSE: 
Missing this portion of data is mainly caused by two problems: 
a). geometric constraints of the beamline station settings allow 
only to use phi-rotations for data collections, which is usually 
problematic to get satisfactory completeness; b). the 
crystal's poor quality causes a lot of reflections' intensity 
below detection limit. However, considering the data-to-parameter 
ratio is about 10 and data redundancy is almost 7, the dataset 
is still good enough to guarantee a reliable structure 
model refinement.
;
# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2023-04-04
_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         
'2(C18 H36 K N2 O6), C32 H24, 0.346(C6 H14), 1.308(C4 H8 O)'
_chemical_formula_sum            'C75.31 H111.31 K2 N4 O13.31'
_chemical_formula_weight         1363.82
_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 0.0007 0.0007 '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 0.1146 0.1229 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0018 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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 21/c'
_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                   21.9901(8)
_cell_length_b                   18.2207(6)
_cell_length_c                   20.0657(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.1120(10)
_cell_angle_gamma                90
_cell_volume                     7338.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7108
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8701.
The λ/2 correction factor is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2942.5
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            322345
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         22.861
_diffrn_reflns_theta_min         1.053
_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 0.995
_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     0.49594
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22858
_reflns_number_total             29401
_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         0.853
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1464
_refine_ls_number_reflns         29401
_refine_ls_number_restraints     2154
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+1.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O11X \\sim O10X \\sim O12X \\sim O10 \\sim O9 \\sim O7 \\sim O8 \\sim O8X \\sim
O11 \\sim O12 \\sim O7X \\sim N4X \\sim C60X \\sim C61X \\sim C67X \\sim C66X
\\sim C64X \\sim C65X \\sim C60 \\sim C61 \\sim C58 \\sim C59 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C54X \\sim C55X \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C52X \\sim C53X \\sim C56X \\sim C62X \\sim C68X \\sim C59X
\\sim C63X \\sim C62 \\sim C57 \\sim C51 \\sim C56 \\sim C63 \\sim C68 \\sim
C51X \\sim O9X \\sim N3X \\sim N4 \\sim N3 \\sim C58X \\sim C57X: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C75 \\sim C74 \\sim C73 \\sim C77 \\sim O14 \\sim C76 \\sim C79 \\sim C78:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim O13X \\sim C72X \\sim C71X
\\sim C70X \\sim C69X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C6X \\sim C30X \\sim C29X \\sim C25X \\sim C28X \\sim C26X \\sim C24X \\sim
C31X \\sim C27X \\sim C23X \\sim C32X \\sim C20X \\sim C3X \\sim C19X \\sim
C21X \\sim C2X \\sim C4X \\sim C18X \\sim C22X \\sim C1X \\sim C5X \\sim C17X
\\sim C16X \\sim C7X \\sim C15X \\sim C8X \\sim C12X \\sim C9X \\sim C11X \\sim
C13X \\sim C10X \\sim C14X \\sim C6 \\sim C1 \\sim C2 \\sim C3 \\sim C5 \\sim
C7 \\sim C4 \\sim C32 \\sim C8 \\sim C31 \\sim C9 \\sim C28 \\sim C10 \\sim C14
\\sim C27 \\sim C29 \\sim C11 \\sim C13 \\sim C26 \\sim C30 \\sim C12 \\sim C25
\\sim C15 \\sim C24 \\sim C16 \\sim C23 \\sim C17 \\sim C20 \\sim C18 \\sim C22
\\sim C19 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
3. Others
 Sof(C67X)=Sof(H67C)=Sof(H67D)=Sof(O10X)=Sof(O8X)=Sof(O9X)=Sof(O11X)=Sof(O7X)=
 Sof(O12X)=Sof(N3X)=Sof(N4X)=Sof(C60X)=Sof(H60C)=Sof(H60D)=Sof(C61X)=Sof(H61C)=
 Sof(H61D)=Sof(C54X)=Sof(H54C)=Sof(H54D)=Sof(C55X)=Sof(H55C)=Sof(H55D)=
 Sof(C58X)=Sof(H58C)=Sof(H58D)=Sof(C59X)=Sof(H59C)=Sof(H59D)=Sof(C64X)=
 Sof(H64C)=Sof(H64D)=Sof(C65X)=Sof(H65C)=Sof(H65D)=Sof(C52X)=Sof(H52C)=
 Sof(H52D)=Sof(C53X)=Sof(H53C)=Sof(H53D)=Sof(C66X)=Sof(H66C)=Sof(H66D)=
 Sof(C51X)=Sof(H51C)=Sof(H51D)=Sof(C57X)=Sof(H57C)=Sof(H57D)=Sof(C63X)=
 Sof(H63C)=Sof(H63D)=Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C62X)=Sof(H62C)=
 Sof(H62D)=Sof(C68X)=Sof(H68C)=Sof(H68D)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(N3)=Sof(N4)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C30X)=Sof(H30X)=Sof(C1X)=Sof(H1X)=Sof(C2X)=Sof(H2X)=
 Sof(C6X)=Sof(C3X)=Sof(C5X)=Sof(H5X)=Sof(C7X)=Sof(H7X)=Sof(C4X)=Sof(H4X)=
 Sof(C32X)=Sof(H32X)=Sof(C8X)=Sof(H8X)=Sof(C31X)=Sof(H31X)=Sof(C9X)=Sof(C28X)=
 Sof(C10X)=Sof(H10X)=Sof(C14X)=Sof(H14X)=Sof(C29X)=Sof(H29X)=Sof(C27X)=
 Sof(H27X)=Sof(C11X)=Sof(H11X)=Sof(C13X)=Sof(H13X)=Sof(C26X)=Sof(H26X)=
 Sof(C12X)=Sof(C25X)=Sof(C15X)=Sof(H15X)=Sof(C24X)=Sof(H24X)=Sof(C16X)=
 Sof(H16X)=Sof(C23X)=Sof(H23X)=Sof(C17X)=Sof(C20X)=Sof(C18X)=Sof(H18X)=
 Sof(C19X)=Sof(H19X)=Sof(C21X)=Sof(H21X)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C22X)=Sof(H22X)=FVAR(2)
 Sof(O13X)=Sof(C72X)=Sof(H72C)=Sof(H72D)=Sof(C71X)=Sof(H71C)=Sof(H71D)=
 Sof(C70X)=Sof(H70C)=Sof(H70D)=Sof(C69X)=Sof(H69C)=Sof(H69D)=1-FVAR(3)
 Sof(O13)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(3)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(O14)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C78)=Sof(H78A)=Sof(H78B)=1-FVAR(4)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C75(H75A,H75B), C74(H74A,H74B),
  C67X(H67C,H67D), C60X(H60C,H60D), C61X(H61C,H61D), C54X(H54C,H54D), C55X(H55C,
 H55D), C58X(H58C,H58D), C59X(H59C,H59D), C64X(H64C,H64D), C65X(H65C,H65D),
 C52X(H52C,H52D), C53X(H53C,H53D), C66X(H66C,H66D), C51X(H51C,H51D), C57X(H57C,
 H57D), C63X(H63C,H63D), C56X(H56C,H56D), C62X(H62C,H62D), C68X(H68C,H68D),
 C72X(H72C,H72D), C71X(H71C,H71D), C70X(H70C,H70D), C77(H77A,H77B), C76(H76A,
 H76B), C79(H79A,H79B), C78(H78A,H78B), C69X(H69C,H69D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C30X(H30X), C1X(H1X), C2X(H2X), C5X(H5X), C7X(H7X), C4X(H4X), C32X(H32X),
 C8X(H8X), C31X(H31X), C10X(H10X), C14X(H14X), C29X(H29X), C27X(H27X),
 C11X(H11X), C13X(H13X), C26X(H26X), C15X(H15X), C24X(H24X), C16X(H16X),
 C23X(H23X), C18X(H18X), C22X(H22X), C19X(H19X), C21X(H21X)
4.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C)
;
_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
K1 K 0.49620(2) 0.64311(2) 0.38723(2) 0.02490(5) Uani 1 1 d . . . . .
O1 O 0.45306(4) 0.49779(4) 0.36297(4) 0.03046(15) Uani 1 1 d . . . . .
O2 O 0.40623(4) 0.58613(5) 0.44691(4) 0.03209(16) Uani 1 1 d . . . . .
O3 O 0.63598(4) 0.62153(5) 0.45938(5) 0.03361(16) Uani 1 1 d . . . . .
O4 O 0.57527(4) 0.73734(5) 0.50164(5) 0.03804(18) Uani 1 1 d . . . . .
O5 O 0.50671(4) 0.67951(5) 0.25529(4) 0.03409(17) Uani 1 1 d . . . . .
O6 O 0.42532(4) 0.76041(5) 0.30655(4) 0.03400(16) Uani 1 1 d . . . . .
N1 N 0.56276(5) 0.54059(6) 0.32505(5) 0.03151(18) Uani 1 1 d . . . . .
N2 N 0.43209(5) 0.74676(6) 0.45642(5) 0.03400(19) Uani 1 1 d . . . . .
C33 C 0.51787(6) 0.47850(7) 0.29389(7) 0.0395(3) Uani 1 1 d . . . . .
H33A H 0.542160 0.440345 0.279399 0.047 Uiso 1 1 calc R U . . .
H33B H 0.480207 0.495267 0.249049 0.047 Uiso 1 1 calc R U . . .
C34 C 0.49019(6) 0.44421(6) 0.34386(8) 0.0398(3) Uani 1 1 d . . . . .
H34A H 0.461041 0.402342 0.319034 0.048 Uiso 1 1 calc R U . . .
H34B H 0.527054 0.425602 0.388454 0.048 Uiso 1 1 calc R U . . .
C35 C 0.42093(6) 0.46706(6) 0.40509(7) 0.0342(2) Uani 1 1 d . . . . .
H35A H 0.454375 0.454634 0.454522 0.041 Uiso 1 1 calc R U . . .
H35B H 0.397376 0.421467 0.381692 0.041 Uiso 1 1 calc R U . . .
C36 C 0.37227(5) 0.52150(7) 0.41049(6) 0.0329(2) Uani 1 1 d . . . . .
H36A H 0.339274 0.534290 0.360935 0.040 Uiso 1 1 calc R U . . .
H36B H 0.348064 0.499652 0.437795 0.040 Uiso 1 1 calc R U . . .
C37 C 0.36020(6) 0.63865(8) 0.45185(7) 0.0376(2) Uani 1 1 d . . . . .
H37A H 0.334201 0.616677 0.477086 0.045 Uiso 1 1 calc R U . . .
H37B H 0.328757 0.653583 0.402259 0.045 Uiso 1 1 calc R U . . .
C38 C 0.39779(7) 0.70475(8) 0.49364(7) 0.0397(2) Uani 1 1 d . . . . .
H38A H 0.366183 0.737726 0.502675 0.048 Uiso 1 1 calc R U . . .
H38B H 0.431210 0.688317 0.541677 0.048 Uiso 1 1 calc R U . . .
C39 C 0.62471(6) 0.51616(8) 0.38463(7) 0.0376(2) Uani 1 1 d . . . . .
H39A H 0.649341 0.484336 0.364160 0.045 Uiso 1 1 calc R U . . .
H39B H 0.613432 0.486237 0.419184 0.045 Uiso 1 1 calc R U . . .
C40 C 0.66958(6) 0.57845(9) 0.42601(7) 0.0407(3) Uani 1 1 d . . . . .
H40A H 0.711360 0.558620 0.463776 0.049 Uiso 1 1 calc R U . . .
H40B H 0.681104 0.609158 0.392138 0.049 Uiso 1 1 calc R U . . .
C41 C 0.66951(6) 0.68985(7) 0.48608(7) 0.0396(3) Uani 1 1 d . . . . .
H41A H 0.660768 0.724119 0.444895 0.048 Uiso 1 1 calc R U . . .
H41B H 0.718184 0.681598 0.510715 0.048 Uiso 1 1 calc R U . . .
C42 C 0.64468(6) 0.72187(7) 0.53852(7) 0.0398(3) Uani 1 1 d . . . . .
H42A H 0.652223 0.686859 0.578869 0.048 Uiso 1 1 calc R U . . .
H42B H 0.669304 0.767614 0.559647 0.048 Uiso 1 1 calc R U . . .
C43 C 0.54722(7) 0.75737(7) 0.55165(7) 0.0402(3) Uani 1 1 d . . . . .
H43A H 0.577732 0.790819 0.589396 0.048 Uiso 1 1 calc R U . . .
H43B H 0.540123 0.713112 0.576199 0.048 Uiso 1 1 calc R U . . .
C44 C 0.48166(7) 0.79513(7) 0.50926(7) 0.0398(3) Uani 1 1 d . . . . .
H44A H 0.463747 0.813983 0.543906 0.048 Uiso 1 1 calc R U . . .
H44B H 0.489382 0.837696 0.483041 0.048 Uiso 1 1 calc R U . . .
C45 C 0.57675(7) 0.57619(9) 0.26718(7) 0.0417(3) Uani 1 1 d . . . . .
H45A H 0.587742 0.538058 0.238714 0.050 Uiso 1 1 calc R U . . .
H45B H 0.616213 0.608327 0.289839 0.050 Uiso 1 1 calc R U . . .
C46 C 0.51898(7) 0.62143(9) 0.21591(7) 0.0429(3) Uani 1 1 d . . . . .
H46A H 0.529635 0.641373 0.176038 0.051 Uiso 1 1 calc R U . . .
H46B H 0.478783 0.590248 0.193927 0.051 Uiso 1 1 calc R U . . .
C47 C 0.45311(6) 0.72384(8) 0.20848(6) 0.0388(3) Uani 1 1 d . . . . .
H47A H 0.411849 0.694173 0.187726 0.047 Uiso 1 1 calc R U . . .
H47B H 0.463027 0.742443 0.167642 0.047 Uiso 1 1 calc R U . . .
C48 C 0.44332(6) 0.78651(7) 0.25045(7) 0.0408(3) Uani 1 1 d . . . . .
H48A H 0.484985 0.815386 0.272216 0.049 Uiso 1 1 calc R U . . .
H48B H 0.407826 0.819073 0.217251 0.049 Uiso 1 1 calc R U . . .
C49 C 0.41009(7) 0.81975(7) 0.34334(7) 0.0410(3) Uani 1 1 d . . . . .
H49A H 0.376373 0.852057 0.307367 0.049 Uiso 1 1 calc R U . . .
H49B H 0.450718 0.849157 0.369880 0.049 Uiso 1 1 calc R U . . .
C50 C 0.38369(6) 0.79011(8) 0.39628(7) 0.0407(3) Uani 1 1 d . . . . .
H50A H 0.368489 0.831768 0.417258 0.049 Uiso 1 1 calc R U . . .
H50B H 0.344397 0.758982 0.369178 0.049 Uiso 1 1 calc R U . . .
K2 K 0.97819(2) 0.86979(2) 0.60755(2) 0.02348(5) Uani 1 1 d . . . . .
O7 O 0.87442(18) 0.8303(2) 0.47526(17) 0.0318(5) Uani 0.751(2) 1 d . U P A 1
O8 O 0.84715(6) 0.91260(11) 0.57845(8) 0.0391(3) Uani 0.751(2) 1 d . U P A 1
O9 O 1.0143(2) 0.7274(2) 0.6538(2) 0.0283(5) Uani 0.751(2) 1 d . U P A 1
O10 O 1.00133(12) 0.83424(14) 0.74903(15) 0.0338(4) Uani 0.751(2) 1 d . U P A 1
O11 O 1.08103(10) 0.90167(9) 0.56114(9) 0.0269(3) Uani 0.751(2) 1 d . U P A 1
O12 O 1.04252(6) 1.01171(7) 0.63473(7) 0.0266(2) Uani 0.751(2) 1 d . U P A 1
N3 N 1.00669(13) 0.76523(14) 0.50841(17) 0.0299(4) Uani 0.751(2) 1 d . U P A 1
N4 N 0.95045(8) 0.97988(11) 0.70618(8) 0.0370(3) Uani 0.751(2) 1 d . U P A 1
C51 C 0.95184(13) 0.77333(12) 0.43578(11) 0.0396(4) Uani 0.751(2) 1 d . U P A 1
H51A H 0.955747 0.734034 0.403673 0.048 Uiso 0.751(2) 1 calc R U P A 1
H51B H 0.957035 0.820899 0.414839 0.048 Uiso 0.751(2) 1 calc R U P A 1
C52 C 0.88359(11) 0.77017(10) 0.43490(11) 0.0399(4) Uani 0.751(2) 1 d . U P A 1
H52A H 0.849771 0.772220 0.383895 0.048 Uiso 0.751(2) 1 calc R U P A 1
H52B H 0.877836 0.723384 0.456744 0.048 Uiso 0.751(2) 1 calc R U P A 1
C53 C 0.81213(10) 0.82421(14) 0.48243(12) 0.0380(4) Uani 0.751(2) 1 d . U P A 1
H53A H 0.815237 0.785036 0.517872 0.046 Uiso 0.751(2) 1 calc R U P A 1
H53B H 0.776197 0.811024 0.434737 0.046 Uiso 0.751(2) 1 calc R U P A 1
C54 C 0.79638(8) 0.89542(15) 0.50799(11) 0.0389(4) Uani 0.751(2) 1 d . U P A 1
H54A H 0.793884 0.934708 0.472887 0.047 Uiso 0.751(2) 1 calc R U P A 1
H54B H 0.752609 0.892214 0.510963 0.047 Uiso 0.751(2) 1 calc R U P A 1
C55 C 0.83833(8) 0.98358(14) 0.60259(11) 0.0457(4) Uani 0.751(2) 1 d . U P A 1
H55A H 0.790594 0.992259 0.590802 0.055 Uiso 0.751(2) 1 calc R U P A 1
H55B H 0.853760 1.021596 0.577810 0.055 Uiso 0.751(2) 1 calc R U P A 1
C56 C 0.87865(9) 0.98759(16) 0.68475(11) 0.0522(5) Uani 0.751(2) 1 d . U P A 1
H56A H 0.869903 1.035279 0.702798 0.063 Uiso 0.751(2) 1 calc R U P A 1
H56B H 0.863476 0.948302 0.708461 0.063 Uiso 0.751(2) 1 calc R U P A 1
C57 C 1.00912(18) 0.6906(2) 0.5364(2) 0.0374(6) Uani 0.751(2) 1 d . U P A 1
H57A H 1.029950 0.657613 0.512484 0.045 Uiso 0.751(2) 1 calc R U P A 1
H57B H 0.963160 0.673026 0.523922 0.045 Uiso 0.751(2) 1 calc R U P A 1
C58 C 1.0492(3) 0.6871(3) 0.62015(19) 0.0343(7) Uani 0.751(2) 1 d . U P A 1
H58A H 1.054373 0.635405 0.636796 0.041 Uiso 0.751(2) 1 calc R U P A 1
H58B H 1.094093 0.708319 0.633608 0.041 Uiso 0.751(2) 1 calc R U P A 1
C59 C 1.05031(18) 0.72763(19) 0.73125(17) 0.0353(7) Uani 0.751(2) 1 d . U P A 1
H59A H 1.091689 0.756582 0.744328 0.042 Uiso 0.751(2) 1 calc R U P A 1
H59B H 1.063013 0.676741 0.748652 0.042 Uiso 0.751(2) 1 calc R U P A 1
C60 C 1.01006(19) 0.75937(17) 0.76770(18) 0.0383(6) Uani 0.751(2) 1 d . U P A 1
H60A H 0.966343 0.734402 0.750962 0.046 Uiso 0.751(2) 1 calc R U P A 1
H60B H 1.033329 0.753523 0.821293 0.046 Uiso 0.751(2) 1 calc R U P A 1
C61 C 0.97279(14) 0.87298(17) 0.78999(17) 0.0437(6) Uani 0.751(2) 1 d . U P A 1
H61A H 0.994321 0.858379 0.841989 0.052 Uiso 0.751(2) 1 calc R U P A 1
H61B H 0.924596 0.861970 0.771586 0.052 Uiso 0.751(2) 1 calc R U P A 1
C62 C 0.98327(11) 0.95384(15) 0.78213(12) 0.0440(5) Uani 0.751(2) 1 d . U P A 1
H62A H 0.965786 0.981927 0.812747 0.053 Uiso 0.751(2) 1 calc R U P A 1
H62B H 1.031665 0.963720 0.800544 0.053 Uiso 0.751(2) 1 calc R U P A 1
C63 C 1.07072(11) 0.78383(10) 0.50548(12) 0.0351(4) Uani 0.751(2) 1 d . U P A 1
H63A H 1.073455 0.758278 0.463252 0.042 Uiso 0.751(2) 1 calc R U P A 1
H63B H 1.107272 0.764971 0.550207 0.042 Uiso 0.751(2) 1 calc R U P A 1
C64 C 1.08152(11) 0.86454(10) 0.49903(11) 0.0350(4) Uani 0.751(2) 1 d . U P A 1
H64A H 1.124771 0.872506 0.495815 0.042 Uiso 0.751(2) 1 calc R U P A 1
H64B H 1.045808 0.884239 0.454088 0.042 Uiso 0.751(2) 1 calc R U P A 1
C65 C 1.10003(8) 0.97636(9) 0.56199(10) 0.0281(3) Uani 0.751(2) 1 d . U P A 1
H65A H 1.066220 1.002660 0.520020 0.034 Uiso 0.751(2) 1 calc R U P A 1
H65B H 1.143211 0.979290 0.557631 0.034 Uiso 0.751(2) 1 calc R U P A 1
C66 C 1.10601(8) 1.01108(9) 0.63098(10) 0.0281(3) Uani 0.751(2) 1 d . U P A 1
H66A H 1.138372 0.983447 0.672974 0.034 Uiso 0.751(2) 1 calc R U P A 1
H66B H 1.122566 1.061972 0.633421 0.034 Uiso 0.751(2) 1 calc R U P A 1
C67 C 1.04699(9) 1.04695(8) 0.70011(8) 0.0331(3) Uani 0.751(2) 1 d . U P A 1
H67A H 1.065758 1.096830 0.703019 0.040 Uiso 0.751(2) 1 calc R U P A 1
H67B H 1.077029 1.018682 0.743094 0.040 Uiso 0.751(2) 1 calc R U P A 1
C68 C 0.97937(11) 1.05178(12) 0.70050(11) 0.0413(4) Uani 0.751(2) 1 d . U P A 1
H68A H 0.982084 1.082871 0.742085 0.050 Uiso 0.751(2) 1 calc R U P A 1
H68B H 0.948979 1.076343 0.655071 0.050 Uiso 0.751(2) 1 calc R U P A 1
C1 C 0.7239(5) 0.5845(4) 0.8123(5) 0.0299(13) Uani 0.466(9) 1 d . U P B 1
H1 H 0.741393 0.537187 0.829465 0.036 Uiso 0.466(9) 1 calc R U P B 1
C2 C 0.7518(6) 0.6249(6) 0.7774(6) 0.0318(16) Uani 0.466(9) 1 d . U P B 1
H2 H 0.789301 0.604648 0.771921 0.038 Uiso 0.466(9) 1 calc R U P B 1
C3 C 0.7304(5) 0.6961(6) 0.7474(5) 0.0369(15) Uani 0.466(9) 1 d . U P B 1
C4 C 0.6758(3) 0.7237(4) 0.7626(4) 0.0391(13) Uani 0.466(9) 1 d . U P B 1
H4 H 0.659654 0.771753 0.746612 0.047 Uiso 0.466(9) 1 calc R U P B 1
C5 C 0.6469(4) 0.6844(4) 0.7984(4) 0.0407(13) Uani 0.466(9) 1 d . U P B 1
H5 H 0.611300 0.706122 0.806717 0.049 Uiso 0.466(9) 1 calc R U P B 1
C6 C 0.6672(4) 0.6111(4) 0.8247(4) 0.0389(13) Uani 0.466(9) 1 d . U P B 1
C7 C 0.6389(3) 0.5722(4) 0.8678(4) 0.0426(13) Uani 0.466(9) 1 d . U P B 1
H7 H 0.608293 0.600539 0.879420 0.051 Uiso 0.466(9) 1 calc R U P B 1
C8 C 0.6474(4) 0.5032(4) 0.8948(4) 0.0417(11) Uani 0.466(9) 1 d . U P B 1
H8 H 0.633355 0.497083 0.933397 0.050 Uiso 0.466(9) 1 calc R U P B 1
C9 C 0.6728(4) 0.4382(4) 0.8773(5) 0.0376(11) Uani 0.466(9) 1 d . U P B 1
C10 C 0.6977(4) 0.3777(4) 0.9262(4) 0.0436(13) Uani 0.466(9) 1 d . U P B 1
H10 H 0.697730 0.381511 0.973428 0.052 Uiso 0.466(9) 1 calc R U P B 1
C11 C 0.7211(4) 0.3155(4) 0.9089(5) 0.0423(12) Uani 0.466(9) 1 d . U P B 1
H11 H 0.736252 0.277611 0.944476 0.051 Uiso 0.466(9) 1 calc R U P B 1
C12 C 0.7245(5) 0.3036(4) 0.8414(5) 0.0348(11) Uani 0.466(9) 1 d . U P B 1
C13 C 0.6964(9) 0.3624(7) 0.7899(9) 0.0315(15) Uani 0.466(9) 1 d . U P B 1
H13 H 0.694780 0.356865 0.742183 0.038 Uiso 0.466(9) 1 calc R U P B 1
C14 C 0.6722(6) 0.4245(5) 0.8058(7) 0.0315(13) Uani 0.466(9) 1 d . U P B 1
H14 H 0.654175 0.460810 0.768905 0.038 Uiso 0.466(9) 1 calc R U P B 1
C15 C 0.7473(6) 0.2364(5) 0.8243(6) 0.0418(15) Uani 0.466(9) 1 d . U P B 1
H15 H 0.751281 0.197162 0.857015 0.050 Uiso 0.466(9) 1 calc R U P B 1
C16 C 0.7647(6) 0.2191(7) 0.7670(5) 0.0391(13) Uani 0.466(9) 1 d . U P B 1
H16 H 0.763655 0.168186 0.756521 0.047 Uiso 0.466(9) 1 calc R U P B 1
C17 C 0.7840(6) 0.2653(7) 0.7207(6) 0.0331(12) Uani 0.466(9) 1 d . U P B 1
C18 C 0.7855(7) 0.2322(8) 0.6543(6) 0.0363(15) Uani 0.466(9) 1 d . U P B 1
H18 H 0.770473 0.183109 0.641900 0.044 Uiso 0.466(9) 1 calc R U P B 1
C19 C 0.8077(5) 0.2702(6) 0.6104(6) 0.0312(11) Uani 0.466(9) 1 d . U P B 1
H19 H 0.809596 0.246149 0.569323 0.037 Uiso 0.466(9) 1 calc R U P B 1
C20 C 0.8281(7) 0.3447(7) 0.6239(9) 0.0283(11) Uani 0.466(9) 1 d . U P B 1
C21 C 0.8289(4) 0.3767(5) 0.6919(3) 0.0189(8) Uani 0.466(9) 1 d . U P B 1
H21 H 0.846786 0.424575 0.705435 0.023 Uiso 0.466(9) 1 calc R U P B 1
C22X C 0.8063(7) 0.3321(8) 0.7369(8) 0.0307(15) Uani 0.534(9) 1 d . U P B 2
H22X H 0.812684 0.357359 0.780697 0.037 Uiso 0.534(9) 1 calc R U P B 2
C23 C 0.8520(6) 0.3819(6) 0.5763(7) 0.0343(13) Uani 0.466(9) 1 d . U P B 1
H23 H 0.857251 0.350861 0.540954 0.041 Uiso 0.466(9) 1 calc R U P B 1
C24 C 0.8687(6) 0.4541(5) 0.5722(7) 0.0344(13) Uani 0.466(9) 1 d . U P B 1
H24 H 0.897774 0.460912 0.548320 0.041 Uiso 0.466(9) 1 calc R U P B 1
C25 C 0.8508(8) 0.5199(6) 0.5968(8) 0.0312(13) Uani 0.466(9) 1 d . U P B 1
C26 C 0.8856(6) 0.5878(5) 0.6022(7) 0.0369(17) Uani 0.466(9) 1 d . U P B 1
H26 H 0.921322 0.588969 0.587177 0.044 Uiso 0.466(9) 1 calc R U P B 1
C27 C 0.8693(6) 0.6506(5) 0.6279(6) 0.0350(16) Uani 0.466(9) 1 d . U P B 1
H27 H 0.894287 0.693781 0.630248 0.042 Uiso 0.466(9) 1 calc R U P B 1
C28 C 0.8181(8) 0.6544(9) 0.6508(8) 0.0312(16) Uani 0.466(9) 1 d . U P B 1
C29 C 0.7804(6) 0.5908(7) 0.6379(8) 0.0261(14) Uani 0.466(9) 1 d . U P B 1
H29 H 0.740822 0.592018 0.646072 0.031 Uiso 0.466(9) 1 calc R U P B 1
C30 C 0.7967(5) 0.5263(7) 0.6141(6) 0.0334(17) Uani 0.466(9) 1 d . U P B 1
H30 H 0.769512 0.484437 0.609345 0.040 Uiso 0.466(9) 1 calc R U P B 1
C31 C 0.8030(5) 0.7224(5) 0.6786(5) 0.0368(16) Uani 0.466(9) 1 d . U P B 1
H31 H 0.826705 0.763559 0.672411 0.044 Uiso 0.466(9) 1 calc R U P B 1
C32 C 0.7615(4) 0.7391(4) 0.7121(4) 0.0366(14) Uani 0.466(9) 1 d . U P B 1
H32 H 0.751766 0.789926 0.711382 0.044 Uiso 0.466(9) 1 calc R U P B 1
O13 O 0.73969(12) 0.56322(12) 0.29265(15) 0.0642(7) Uani 0.607(4) 1 d . U P C 1
C69 C 0.79726(18) 0.60117(19) 0.33658(15) 0.0398(5) Uani 0.607(4) 1 d . U P C 1
H69A H 0.785344 0.645070 0.357763 0.048 Uiso 0.607(4) 1 calc R U P C 1
H69B H 0.821379 0.617565 0.306996 0.048 Uiso 0.607(4) 1 calc R U P C 1
C70 C 0.8413(2) 0.5507(2) 0.39711(19) 0.0573(8) Uani 0.607(4) 1 d . U P C 1
H70A H 0.887906 0.552363 0.402047 0.069 Uiso 0.607(4) 1 calc R U P C 1
H70B H 0.840213 0.564384 0.444370 0.069 Uiso 0.607(4) 1 calc R U P C 1
C71 C 0.8117(2) 0.4762(2) 0.3734(3) 0.0695(11) Uani 0.607(4) 1 d . U P C 1
H71A H 0.792550 0.456944 0.406745 0.083 Uiso 0.607(4) 1 calc R U P C 1
H71B H 0.845863 0.441294 0.372340 0.083 Uiso 0.607(4) 1 calc R U P C 1
C72 C 0.75763(14) 0.48752(13) 0.29710(15) 0.0486(6) Uani 0.607(4) 1 d . U P C 1
H72A H 0.774548 0.475258 0.259688 0.058 Uiso 0.607(4) 1 calc R U P C 1
H72B H 0.718620 0.456043 0.289367 0.058 Uiso 0.607(4) 1 calc R U P C 1
C75 C 0.53653(11) 0.50627(11) 0.00642(12) 0.0436(4) Uani 0.692(2) 1 d . U P D 1
H75A H 0.553987 0.460972 -0.006676 0.052 Uiso 0.692(2) 1 calc R U P D 1
H75B H 0.538486 0.545888 -0.026420 0.052 Uiso 0.692(2) 1 calc R U P D 1
C74 C 0.58055(12) 0.52657(12) 0.08380(14) 0.0504(5) Uani 0.692(2) 1 d . U P D 1
H74A H 0.580441 0.485783 0.116343 0.061 Uiso 0.692(2) 1 calc R U P D 1
H74B H 0.561696 0.570315 0.097736 0.061 Uiso 0.692(2) 1 calc R U P D 1
C73 C 0.65201(15) 0.54289(19) 0.09591(18) 0.0674(7) Uani 0.692(2) 1 d . U P D 1
H73A H 0.652509 0.581346 0.061992 0.101 Uiso 0.692(2) 1 calc R U P D 1
H73B H 0.672668 0.498287 0.087316 0.101 Uiso 0.692(2) 1 calc R U P D 1
H73C H 0.676988 0.559557 0.146230 0.101 Uiso 0.692(2) 1 calc R U P D 1
C67X C 1.0062(5) 1.0499(3) 0.6939(4) 0.0474(12) Uani 0.249(2) 1 d . U P A 2
H67C H 1.013006 1.103291 0.690496 0.057 Uiso 0.249(2) 1 calc R U P A 2
H67D H 1.036884 1.032794 0.743007 0.057 Uiso 0.249(2) 1 calc R U P A 2
O10X O 0.9932(5) 0.8184(5) 0.7393(5) 0.0458(16) Uani 0.249(2) 1 d . U P A 2
O8X O 0.83719(18) 0.8788(2) 0.5642(2) 0.0270(7) Uani 0.249(2) 1 d . U P A 2
O9X O 1.0182(7) 0.7154(6) 0.6430(6) 0.0268(15) Uani 0.249(2) 1 d . U P A 2
O11X O 1.0837(3) 0.9161(3) 0.5821(3) 0.0311(9) Uani 0.249(2) 1 d . U P A 2
O7X O 0.8815(6) 0.8228(7) 0.4630(5) 0.0278(12) Uani 0.249(2) 1 d . U P A 2
O12X O 1.0186(3) 1.0120(2) 0.6396(2) 0.0340(8) Uani 0.249(2) 1 d . U P A 2
N3X N 1.0216(4) 0.7787(4) 0.5138(6) 0.0314(12) Uani 0.249(2) 1 d . U P A 2
N4X N 0.9242(3) 0.9566(2) 0.6952(2) 0.0341(8) Uani 0.249(2) 1 d . U P A 2
C60X C 1.0183(6) 0.7428(6) 0.7581(6) 0.0396(19) Uani 0.249(2) 1 d . U P A 2
H60C H 0.979817 0.709266 0.746181 0.047 Uiso 0.249(2) 1 calc R U P A 2
H60D H 1.045179 0.739958 0.811373 0.047 Uiso 0.249(2) 1 calc R U P A 2
C61X C 0.9621(6) 0.8526(5) 0.7829(6) 0.0485(17) Uani 0.249(2) 1 d . U P A 2
H61C H 0.987320 0.840109 0.835068 0.058 Uiso 0.249(2) 1 calc R U P A 2
H61D H 0.915954 0.834382 0.767406 0.058 Uiso 0.249(2) 1 calc R U P A 2
C54X C 0.7936(2) 0.8633(4) 0.4904(3) 0.0290(9) Uani 0.249(2) 1 d . U P A 2
H54C H 0.788983 0.907520 0.460055 0.035 Uiso 0.249(2) 1 calc R U P A 2
H54D H 0.748921 0.850387 0.487758 0.035 Uiso 0.249(2) 1 calc R U P A 2
C55X C 0.8147(3) 0.9387(4) 0.5915(3) 0.0455(11) Uani 0.249(2) 1 d . U P A 2
H55C H 0.766475 0.933341 0.579281 0.055 Uiso 0.249(2) 1 calc R U P A 2
H55D H 0.821459 0.984684 0.569252 0.055 Uiso 0.249(2) 1 calc R U P A 2
C58X C 1.0512(8) 0.6801(9) 0.6050(6) 0.0331(17) Uani 0.249(2) 1 d . U P A 2
H58C H 1.098788 0.694418 0.626150 0.040 Uiso 0.249(2) 1 calc R U P A 2
H58D H 1.048668 0.626233 0.610003 0.040 Uiso 0.249(2) 1 calc R U P A 2
C59X C 1.0593(5) 0.7169(6) 0.7200(6) 0.0294(14) Uani 0.249(2) 1 d . U P A 2
H59C H 1.097583 0.750291 0.730244 0.035 Uiso 0.249(2) 1 calc R U P A 2
H59D H 1.076746 0.667117 0.737233 0.035 Uiso 0.249(2) 1 calc R U P A 2
C64X C 1.0978(3) 0.8831(4) 0.5258(4) 0.0399(11) Uani 0.249(2) 1 d . U P A 2
H64C H 1.143937 0.895118 0.532910 0.048 Uiso 0.249(2) 1 calc R U P A 2
H64D H 1.067062 0.902728 0.477838 0.048 Uiso 0.249(2) 1 calc R U P A 2
C65X C 1.0959(2) 0.9935(3) 0.5872(3) 0.0284(9) Uani 0.249(2) 1 d . U P A 2
H65C H 1.141922 1.003038 0.592353 0.034 Uiso 0.249(2) 1 calc R U P A 2
H65D H 1.064799 1.017709 0.541899 0.034 Uiso 0.249(2) 1 calc R U P A 2
C52X C 0.9061(4) 0.7770(3) 0.4214(3) 0.0355(10) Uani 0.249(2) 1 d . U P A 2
H52C H 0.878965 0.785159 0.368730 0.043 Uiso 0.249(2) 1 calc R U P A 2
H52D H 0.901273 0.724923 0.432344 0.043 Uiso 0.249(2) 1 calc R U P A 2
C53X C 0.8195(3) 0.8024(3) 0.4619(3) 0.0316(10) Uani 0.249(2) 1 d . U P A 2
H53C H 0.824591 0.758148 0.492336 0.038 Uiso 0.249(2) 1 calc R U P A 2
H53D H 0.787987 0.790859 0.411329 0.038 Uiso 0.249(2) 1 calc R U P A 2
C66X C 1.0871(3) 1.0232(3) 0.6484(3) 0.0372(12) Uani 0.249(2) 1 d . U P A 2
H66C H 1.097422 1.076310 0.652525 0.045 Uiso 0.249(2) 1 calc R U P A 2
H66D H 1.118051 0.998882 0.693671 0.045 Uiso 0.249(2) 1 calc R U P A 2
C51X C 0.9756(4) 0.7920(4) 0.4375(4) 0.0379(11) Uani 0.249(2) 1 d . U P A 2
H51C H 0.979787 0.843936 0.425382 0.046 Uiso 0.249(2) 1 calc R U P A 2
H51D H 0.989285 0.761050 0.405457 0.046 Uiso 0.249(2) 1 calc R U P A 2
C57X C 1.0219(6) 0.6994(7) 0.5312(8) 0.0368(16) Uani 0.249(2) 1 d . U P A 2
H57C H 0.975169 0.682016 0.510740 0.044 Uiso 0.249(2) 1 calc R U P A 2
H57D H 1.045285 0.672643 0.505741 0.044 Uiso 0.249(2) 1 calc R U P A 2
C63X C 1.0899(3) 0.8025(4) 0.5272(4) 0.0407(11) Uani 0.249(2) 1 d . U P A 2
H63C H 1.102572 0.780198 0.489691 0.049 Uiso 0.249(2) 1 calc R U P A 2
H63D H 1.121017 0.783682 0.575377 0.049 Uiso 0.249(2) 1 calc R U P A 2
C56X C 0.8530(3) 0.9415(4) 0.6732(3) 0.0432(11) Uani 0.249(2) 1 d . U P A 2
H56C H 0.833760 0.980211 0.693334 0.052 Uiso 0.249(2) 1 calc R U P A 2
H56D H 0.848072 0.894040 0.694391 0.052 Uiso 0.249(2) 1 calc R U P A 2
C62X C 0.9617(4) 0.9348(4) 0.7728(3) 0.0454(13) Uani 0.249(2) 1 d . U P A 2
H62C H 0.941172 0.958446 0.802988 0.054 Uiso 0.249(2) 1 calc R U P A 2
H62D H 1.008134 0.952591 0.789965 0.054 Uiso 0.249(2) 1 calc R U P A 2
C68X C 0.9323(4) 1.0339(3) 0.6807(4) 0.0499(12) Uani 0.249(2) 1 d . U P A 2
H68C H 0.919579 1.065273 0.713241 0.060 Uiso 0.249(2) 1 calc R U P A 2
H68D H 0.902566 1.045851 0.629589 0.060 Uiso 0.249(2) 1 calc R U P A 2
C30X C 0.7920(4) 0.5192(5) 0.6126(4) 0.0227(9) Uani 0.534(9) 1 d . U P B 2
H30X H 0.762844 0.479113 0.607757 0.027 Uiso 0.534(9) 1 calc R U P B 2
C1X C 0.7241(5) 0.5992(4) 0.8049(5) 0.0296(10) Uani 0.534(9) 1 d . U P B 2
H1X H 0.739426 0.552185 0.825254 0.036 Uiso 0.534(9) 1 calc R U P B 2
C2X C 0.7569(5) 0.6339(5) 0.7682(5) 0.0258(9) Uani 0.534(9) 1 d . U P B 2
H2X H 0.793242 0.609931 0.763456 0.031 Uiso 0.534(9) 1 calc R U P B 2
C6X C 0.6686(4) 0.6299(3) 0.8141(3) 0.0322(8) Uani 0.534(9) 1 d . U P B 2
C3X C 0.7371(4) 0.7055(5) 0.7371(5) 0.0315(11) Uani 0.534(9) 1 d . U P B 2
C5X C 0.6523(3) 0.7024(3) 0.7852(3) 0.0380(11) Uani 0.534(9) 1 d . U P B 2
H5X H 0.616594 0.727064 0.790887 0.046 Uiso 0.534(9) 1 calc R U P B 2
C7X C 0.6368(3) 0.5962(3) 0.8560(3) 0.0355(9) Uani 0.534(9) 1 d . U P B 2
H7X H 0.605001 0.626580 0.863384 0.043 Uiso 0.534(9) 1 calc R U P B 2
C4X C 0.6847(3) 0.7382(3) 0.7501(3) 0.0356(10) Uani 0.534(9) 1 d . U P B 2
H4X H 0.671695 0.786938 0.733690 0.043 Uiso 0.534(9) 1 calc R U P B 2
C32X C 0.7711(4) 0.7439(4) 0.6996(4) 0.0344(11) Uani 0.534(9) 1 d . U P B 2
H32X H 0.764489 0.795487 0.696690 0.041 Uiso 0.534(9) 1 calc R U P B 2
C8X C 0.6437(3) 0.5289(4) 0.8871(3) 0.0381(10) Uani 0.534(9) 1 d . U P B 2
H8X H 0.628796 0.526278 0.925247 0.046 Uiso 0.534(9) 1 calc R U P B 2
C31X C 0.8116(4) 0.7187(5) 0.6672(4) 0.0345(12) Uani 0.534(9) 1 d . U P B 2
H31X H 0.837971 0.755999 0.659122 0.041 Uiso 0.534(9) 1 calc R U P B 2
C9X C 0.6697(4) 0.4599(3) 0.8730(4) 0.0355(10) Uani 0.534(9) 1 d . U P B 2
C28X C 0.8217(7) 0.6484(8) 0.6434(7) 0.0338(17) Uani 0.534(9) 1 d . U P B 2
C10X C 0.6919(3) 0.4032(3) 0.9266(4) 0.0404(10) Uani 0.534(9) 1 d . U P B 2
H10X H 0.689319 0.411021 0.972145 0.048 Uiso 0.534(9) 1 calc R U P B 2
C14X C 0.6693(5) 0.4410(4) 0.8042(6) 0.0284(10) Uani 0.534(9) 1 d . U P B 2
H14X H 0.651412 0.475203 0.765215 0.034 Uiso 0.534(9) 1 calc R U P B 2
C29X C 0.7792(6) 0.5839(7) 0.6370(7) 0.0303(15) Uani 0.534(9) 1 d . U P B 2
H29X H 0.742426 0.587935 0.650098 0.036 Uiso 0.534(9) 1 calc R U P B 2
C27X C 0.8737(5) 0.6376(5) 0.6186(5) 0.0347(13) Uani 0.534(9) 1 d . U P B 2
H27X H 0.900696 0.678206 0.618613 0.042 Uiso 0.534(9) 1 calc R U P B 2
C11X C 0.7167(4) 0.3386(4) 0.9151(4) 0.0414(12) Uani 0.534(9) 1 d . U P B 2
H11X H 0.731812 0.303377 0.953294 0.050 Uiso 0.534(9) 1 calc R U P B 2
C13X C 0.6936(8) 0.3753(6) 0.7916(8) 0.0323(16) Uani 0.534(9) 1 d . U P B 2
H13X H 0.692210 0.365761 0.744408 0.039 Uiso 0.534(9) 1 calc R U P B 2
C26X C 0.8857(5) 0.5715(5) 0.5953(6) 0.0374(13) Uani 0.534(9) 1 d . U P B 2
H26X H 0.920859 0.568197 0.579462 0.045 Uiso 0.534(9) 1 calc R U P B 2
C12X C 0.7208(4) 0.3215(3) 0.8470(5) 0.0365(11) Uani 0.534(9) 1 d . U P B 2
C25X C 0.8489(7) 0.5076(6) 0.5931(7) 0.0333(13) Uani 0.534(9) 1 d . U P B 2
C15X C 0.7447(6) 0.2515(4) 0.8357(6) 0.0463(17) Uani 0.534(9) 1 d . U P B 2
H15X H 0.749913 0.216905 0.873053 0.056 Uiso 0.534(9) 1 calc R U P B 2
C24X C 0.8626(5) 0.4382(5) 0.5683(6) 0.0408(15) Uani 0.534(9) 1 d . U P B 2
H24X H 0.889196 0.441527 0.541158 0.049 Uiso 0.534(9) 1 calc R U P B 2
C16X C 0.7616(6) 0.2245(5) 0.7816(5) 0.0450(18) Uani 0.534(9) 1 d . U P B 2
H16X H 0.761918 0.172388 0.779168 0.054 Uiso 0.534(9) 1 calc R U P B 2
C23X C 0.8443(5) 0.3680(5) 0.5764(6) 0.0413(16) Uani 0.534(9) 1 d . U P B 2
H23X H 0.847746 0.334619 0.541751 0.050 Uiso 0.534(9) 1 calc R U P B 2
C17X C 0.7788(5) 0.2600(5) 0.7285(5) 0.0374(16) Uani 0.534(9) 1 d . U P B 2
C20X C 0.8214(6) 0.3349(6) 0.6258(8) 0.0350(15) Uani 0.534(9) 1 d . U P B 2
C18X C 0.7827(6) 0.2260(7) 0.6677(5) 0.0419(18) Uani 0.534(9) 1 d . U P B 2
H18X H 0.772160 0.175209 0.660521 0.050 Uiso 0.534(9) 1 calc R U P B 2
C22 C 0.8045(8) 0.3399(8) 0.7378(10) 0.0274(13) Uani 0.466(9) 1 d . U P B 1
H22 H 0.801827 0.363803 0.778572 0.033 Uiso 0.466(9) 1 calc R U P B 1
C19X C 0.8002(5) 0.2599(5) 0.6191(5) 0.0401(17) Uani 0.534(9) 1 d . U P B 2
H19X H 0.798443 0.232867 0.577860 0.048 Uiso 0.534(9) 1 calc R U P B 2
C21X C 0.8237(4) 0.3672(5) 0.6898(4) 0.0344(15) Uani 0.534(9) 1 d . U P B 2
H21X H 0.838331 0.416637 0.699955 0.041 Uiso 0.534(9) 1 calc R U P B 2
O13X O 0.74875(17) 0.5424(2) 0.3326(3) 0.0589(9) Uani 0.393(4) 1 d . U P C 2
C72X C 0.7803(3) 0.4750(3) 0.3658(3) 0.0551(10) Uani 0.393(4) 1 d . U P C 2
H72C H 0.757709 0.432728 0.334451 0.066 Uiso 0.393(4) 1 calc R U P C 2
H72D H 0.778589 0.468643 0.413982 0.066 Uiso 0.393(4) 1 calc R U P C 2
C71X C 0.8480(3) 0.4800(3) 0.3738(3) 0.0558(10) Uani 0.393(4) 1 d . U P C 2
H71C H 0.851857 0.467181 0.327746 0.067 Uiso 0.393(4) 1 calc R U P C 2
H71D H 0.877403 0.447296 0.413212 0.067 Uiso 0.393(4) 1 calc R U P C 2
C70X C 0.8653(3) 0.5604(4) 0.3934(4) 0.0664(13) Uani 0.393(4) 1 d . U P C 2
H70C H 0.887965 0.566840 0.446968 0.080 Uiso 0.393(4) 1 calc R U P C 2
H70D H 0.894680 0.579223 0.370763 0.080 Uiso 0.393(4) 1 calc R U P C 2
C77 C 0.6772(3) 0.5689(3) 0.1437(3) 0.0523(12) Uani 0.308(2) 1 d . U P D 2
H77A H 0.714056 0.592437 0.135353 0.063 Uiso 0.308(2) 1 calc R U P D 2
H77B H 0.668634 0.597012 0.181236 0.063 Uiso 0.308(2) 1 calc R U P D 2
O14 O 0.6734(3) 0.4538(3) 0.1002(3) 0.0861(15) Uani 0.308(2) 1 d . U P D 2
C76 C 0.6921(4) 0.4921(3) 0.1649(4) 0.0658(14) Uani 0.308(2) 1 d . U P D 2
H76A H 0.740157 0.485483 0.195565 0.079 Uiso 0.308(2) 1 calc R U P D 2
H76B H 0.666433 0.475099 0.192704 0.079 Uiso 0.308(2) 1 calc R U P D 2
C79 C 0.6070(4) 0.4791(4) 0.0624(5) 0.0772(17) Uani 0.308(2) 1 d . U P D 2
H79A H 0.578299 0.459353 0.085490 0.093 Uiso 0.308(2) 1 calc R U P D 2
H79B H 0.588895 0.462695 0.010912 0.093 Uiso 0.308(2) 1 calc R U P D 2
C78 C 0.6086(5) 0.5629(4) 0.0663(5) 0.0792(18) Uani 0.308(2) 1 d . U P D 2
H78A H 0.568909 0.583616 0.070927 0.095 Uiso 0.308(2) 1 calc R U P D 2
H78B H 0.614302 0.585579 0.024373 0.095 Uiso 0.308(2) 1 calc R U P D 2
C69X C 0.8018(4) 0.5976(4) 0.3644(5) 0.0744(17) Uani 0.393(4) 1 d . U P C 2
H69C H 0.800203 0.633215 0.326384 0.089 Uiso 0.393(4) 1 calc R U P C 2
H69D H 0.795418 0.624831 0.403749 0.089 Uiso 0.393(4) 1 calc R U P C 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
K1 O1 2.7876(8) . ?
K1 O2 2.8917(8) . ?
K1 O3 2.8396(8) . ?
K1 O4 2.8249(8) . ?
K1 O5 2.8290(8) . ?
K1 O6 2.7489(8) . ?
K1 N1 2.9464(10) . ?
K1 N2 3.0134(11) . ?
O1 C34 1.4222(15) . ?
O1 C35 1.4196(14) . ?
O2 C36 1.4257(14) . ?
O2 C37 1.4256(15) . ?
O3 C40 1.4192(16) . ?
O3 C41 1.4344(15) . ?
O4 C42 1.4260(15) . ?
O4 C43 1.4236(17) . ?
O5 C46 1.4112(17) . ?
O5 C47 1.4210(14) . ?
O6 C48 1.4191(15) . ?
O6 C49 1.4240(16) . ?
N1 C33 1.4631(16) . ?
N1 C39 1.4670(15) . ?
N1 C45 1.4684(16) . ?
N2 C38 1.4740(17) . ?
N2 C44 1.4645(15) . ?
N2 C50 1.4708(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.505(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.4951(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5068(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5106(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.489(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5078(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5112(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.486(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.504(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
K2 O7 2.797(3) . ?
K2 O8 2.8067(13) . ?
K2 O9 2.761(4) . ?
K2 O10 2.749(3) . ?
K2 O11 2.8355(18) . ?
K2 O12 2.8905(13) . ?
K2 O10X 2.695(11) . ?
K2 O8X 2.863(4) . ?
K2 O11X 2.706(6) . ?
K2 O7X 2.937(10) . ?
K2 O12X 2.730(4) . ?
K2 N3X 2.945(10) . ?
O7 C52 1.425(3) . ?
O7 C53 1.439(4) . ?
O8 C54 1.433(2) . ?
O8 C55 1.422(3) . ?
O9 C58 1.417(5) . ?
O9 C59 1.427(5) . ?
O10 C60 1.407(4) . ?
O10 C61 1.410(4) . ?
O11 C64 1.422(2) . ?
O11 C65 1.422(2) . ?
O12 C66 1.429(2) . ?
O12 C67 1.4274(19) . ?
N3 C51 1.471(3) . ?
N3 C57 1.464(4) . ?
N3 C63 1.473(3) . ?
N4 C56 1.464(2) . ?
N4 C62 1.473(3) . ?
N4 C68 1.481(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.495(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.487(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.521(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.548(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.477(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.509(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.478(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.493(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.326(13) . ?
C1 C6 1.450(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(13) . ?
C3 C4 1.445(12) . ?
C3 C32 1.406(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.344(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.440(8) . ?
C6 C7 1.441(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(9) . ?
C9 C10 1.427(8) . ?
C9 C14 1.452(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.347(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(12) . ?
C12 C13 1.440(15) . ?
C12 C15 1.418(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.342(15) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.441(14) . ?
C17 C18 1.475(16) . ?
C17 C22 1.428(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(13) . ?
C20 C21 1.477(19) . ?
C20 C23 1.434(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(19) . ?
C22X H22X 0.9500 . ?
C22X C17X 1.427(15) . ?
C22X C21X 1.320(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.414(15) . ?
C25 C26 1.435(14) . ?
C25 C30 1.373(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.363(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(19) . ?
C28 C29 1.386(18) . ?
C28 C31 1.451(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.371(9) . ?
C32 H32 0.9500 . ?
O13 C69 1.395(4) . ?
O13 C72 1.427(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.516(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.496(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.521(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C75 C75 1.537(4) 3_665 ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C74 1.502(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.518(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C67X H67C 0.9900 . ?
C67X H67D 0.9900 . ?
C67X O12X 1.407(8) . ?
C67X C68X 1.564(11) . ?
O10X C60X 1.474(14) . ?
O10X C61X 1.453(16) . ?
O8X C54X 1.426(7) . ?
O8X C55X 1.399(6) . ?
O9X C58X 1.405(16) . ?
O9X C59X 1.437(15) . ?
O11X C64X 1.420(8) . ?
O11X C65X 1.430(7) . ?
O7X C52X 1.433(9) . ?
O7X C53X 1.405(12) . ?
O12X C66X 1.458(8) . ?
N3X C51X 1.470(12) . ?
N3X C57X 1.486(14) . ?
N3X C63X 1.478(10) . ?
N4X C56X 1.468(8) . ?
N4X C62X 1.487(8) . ?
N4X C68X 1.463(7) . ?
C60X H60C 0.9900 . ?
C60X H60D 0.9900 . ?
C60X C59X 1.478(12) . ?
C61X H61C 0.9900 . ?
C61X H61D 0.9900 . ?
C61X C62X 1.511(11) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X C53X 1.465(8) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C55X C56X 1.506(8) . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C58X C57X 1.397(19) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C64X H64C 0.9900 . ?
C64X H64D 0.9900 . ?
C64X C63X 1.481(9) . ?
C65X H65C 0.9900 . ?
C65X H65D 0.9900 . ?
C65X C66X 1.426(9) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C52X C51X 1.454(9) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C66X H66C 0.9900 . ?
C66X H66D 0.9900 . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C57X H57C 0.9900 . ?
C57X H57D 0.9900 . ?
C63X H63C 0.9900 . ?
C63X H63D 0.9900 . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C62X H62C 0.9900 . ?
C62X H62D 0.9900 . ?
C68X H68C 0.9900 . ?
C68X H68D 0.9900 . ?
C30X H30X 0.9500 . ?
C30X C29X 1.350(14) . ?
C30X C25X 1.469(15) . ?
C1X H1X 0.9500 . ?
C1X C2X 1.376(12) . ?
C1X C6X 1.421(13) . ?
C2X H2X 0.9500 . ?
C2X C3X 1.435(11) . ?
C6X C5X 1.430(7) . ?
C6X C7X 1.433(8) . ?
C3X C4X 1.415(11) . ?
C3X C32X 1.440(8) . ?
C5X H5X 0.9500 . ?
C5X C4X 1.356(6) . ?
C7X H7X 0.9500 . ?
C7X C8X 1.355(5) . ?
C4X H4X 0.9500 . ?
C32X H32X 0.9500 . ?
C32X C31X 1.378(8) . ?
C8X H8X 0.9500 . ?
C8X C9X 1.456(8) . ?
C31X H31X 0.9500 . ?
C31X C28X 1.416(16) . ?
C9X C10X 1.425(7) . ?
C9X C14X 1.419(14) . ?
C28X C29X 1.474(17) . ?
C28X C27X 1.432(17) . ?
C10X H10X 0.9500 . ?
C10X C11X 1.355(6) . ?
C14X H14X 0.9500 . ?
C14X C13X 1.377(13) . ?
C29X H29X 0.9500 . ?
C27X H27X 0.9500 . ?
C27X C26X 1.356(8) . ?
C11X H11X 0.9500 . ?
C11X C12X 1.440(11) . ?
C13X H13X 0.9500 . ?
C13X C12X 1.419(13) . ?
C26X H26X 0.9500 . ?
C26X C25X 1.410(13) . ?
C12X C15X 1.432(9) . ?
C25X C24X 1.436(12) . ?
C15X H15X 0.9500 . ?
C15X C16X 1.376(12) . ?
C24X H24X 0.9500 . ?
C24X C23X 1.369(10) . ?
C16X H16X 0.9500 . ?
C16X C17X 1.424(12) . ?
C23X H23X 0.9500 . ?
C23X C20X 1.418(16) . ?
C17X C18X 1.402(14) . ?
C20X C19X 1.431(12) . ?
C20X C21X 1.395(17) . ?
C18X H18X 0.9500 . ?
C18X C19X 1.338(11) . ?
C22 H22 0.9500 . ?
C19X H19X 0.9500 . ?
C21X H21X 0.9500 . ?
O13X C72X 1.433(7) . ?
O13X C69X 1.474(7) . ?
C72X H72C 0.9900 . ?
C72X H72D 0.9900 . ?
C72X C71X 1.434(7) . ?
C71X H71C 0.9900 . ?
C71X H71D 0.9900 . ?
C71X C70X 1.523(9) . ?
C70X H70C 0.9900 . ?
C70X H70D 0.9900 . ?
C70X C69X 1.445(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.461(8) . ?
C77 C78 1.669(11) . ?
O14 C76 1.382(9) . ?
O14 C79 1.421(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.528(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C69X H69C 0.9900 . ?
C69X H69D 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
O1 K1 O2 59.32(2) . . ?
O1 K1 O3 100.24(2) . . ?
O1 K1 O4 140.52(3) . . ?
O1 K1 O5 102.20(3) . . ?
O1 K1 N1 61.07(3) . . ?
O1 K1 N2 119.07(3) . . ?
O2 K1 N1 119.34(3) . . ?
O2 K1 N2 60.41(3) . . ?
O3 K1 O2 121.36(2) . . ?
O3 K1 N1 60.43(3) . . ?
O3 K1 N2 117.69(3) . . ?
O4 K1 O2 100.36(3) . . ?
O4 K1 O3 59.41(3) . . ?
O4 K1 O5 111.07(3) . . ?
O4 K1 N1 118.82(3) . . ?
O4 K1 N2 59.55(3) . . ?
O5 K1 O2 143.42(2) . . ?
O5 K1 O3 91.39(2) . . ?
O5 K1 N1 60.50(3) . . ?
O5 K1 N2 121.11(3) . . ?
O6 K1 O1 124.41(2) . . ?
O6 K1 O2 101.76(3) . . ?
O6 K1 O3 130.03(3) . . ?
O6 K1 O4 91.08(3) . . ?
O6 K1 O5 60.66(3) . . ?
O6 K1 N1 120.25(3) . . ?
O6 K1 N2 61.62(3) . . ?
N1 K1 N2 177.86(3) . . ?
C34 O1 K1 120.48(7) . . ?
C35 O1 K1 119.17(7) . . ?
C35 O1 C34 111.72(9) . . ?
C36 O2 K1 112.83(6) . . ?
C37 O2 K1 114.40(7) . . ?
C37 O2 C36 110.61(9) . . ?
C40 O3 K1 119.99(6) . . ?
C40 O3 C41 111.65(10) . . ?
C41 O3 K1 110.76(7) . . ?
C42 O4 K1 118.34(7) . . ?
C43 O4 K1 115.37(7) . . ?
C43 O4 C42 111.40(9) . . ?
C46 O5 K1 117.11(7) . . ?
C46 O5 C47 110.66(9) . . ?
C47 O5 K1 112.88(7) . . ?
C48 O6 K1 116.94(7) . . ?
C48 O6 C49 110.95(10) . . ?
C49 O6 K1 118.80(7) . . ?
C33 N1 K1 107.82(7) . . ?
C33 N1 C39 110.70(10) . . ?
C33 N1 C45 109.05(10) . . ?
C39 N1 K1 107.69(7) . . ?
C39 N1 C45 110.71(9) . . ?
C45 N1 K1 110.83(8) . . ?
C38 N2 K1 109.90(7) . . ?
C44 N2 K1 111.15(8) . . ?
C44 N2 C38 109.23(10) . . ?
C44 N2 C50 110.24(10) . . ?
C50 N2 K1 106.05(7) . . ?
C50 N2 C38 110.24(10) . . ?
N1 C33 H33A 108.5 . . ?
N1 C33 H33B 108.5 . . ?
N1 C33 C34 114.97(10) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
O1 C34 C33 109.13(10) . . ?
O1 C34 H34A 109.9 . . ?
O1 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O1 C35 H35A 109.9 . . ?
O1 C35 H35B 109.9 . . ?
O1 C35 C36 109.06(9) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O2 C36 C35 110.16(9) . . ?
O2 C36 H36A 109.6 . . ?
O2 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O2 C37 H37A 109.8 . . ?
O2 C37 H37B 109.8 . . ?
O2 C37 C38 109.36(10) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
N2 C38 C37 114.28(10) . . ?
N2 C38 H38A 108.7 . . ?
N2 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N1 C39 H39A 108.8 . . ?
N1 C39 H39B 108.8 . . ?
N1 C39 C40 113.61(11) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
O3 C40 C39 109.02(9) . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O3 C41 H41A 109.9 . . ?
O3 C41 H41B 109.9 . . ?
O3 C41 C42 108.85(10) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
O4 C42 C41 109.55(10) . . ?
O4 C42 H42A 109.8 . . ?
O4 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O4 C43 H43A 110.1 . . ?
O4 C43 H43B 110.1 . . ?
O4 C43 C44 108.01(10) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
N2 C44 C43 113.02(10) . . ?
N2 C44 H44A 109.0 . . ?
N2 C44 H44B 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
N1 C45 H45A 109.0 . . ?
N1 C45 H45B 109.0 . . ?
N1 C45 C46 112.95(10) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
O5 C46 C45 109.13(10) . . ?
O5 C46 H46A 109.9 . . ?
O5 C46 H46B 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
O5 C47 H47A 109.8 . . ?
O5 C47 H47B 109.8 . . ?
O5 C47 C48 109.60(10) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
O6 C48 C47 110.12(10) . . ?
O6 C48 H48A 109.6 . . ?
O6 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
O6 C49 H49A 109.8 . . ?
O6 C49 H49B 109.8 . . ?
O6 C49 C50 109.51(10) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
N2 C50 C49 114.43(11) . . ?
N2 C50 H50A 108.7 . . ?
N2 C50 H50B 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
O7 K2 O8 60.25(6) . . ?
O7 K2 O11 101.06(7) . . ?
O7 K2 O12 123.76(8) . . ?
O8 K2 O11 139.78(5) . . ?
O8 K2 O12 99.93(4) . . ?
O9 K2 O7 95.08(11) . . ?
O9 K2 O8 117.43(11) . . ?
O9 K2 O11 98.33(10) . . ?
O9 K2 O12 136.56(10) . . ?
O10 K2 O7 130.89(9) . . ?
O10 K2 O8 91.23(6) . . ?
O10 K2 O9 61.62(9) . . ?
O10 K2 O11 123.47(6) . . ?
O10 K2 O12 98.40(5) . . ?
O11 K2 O12 58.95(4) . . ?
O10X K2 O8X 90.1(3) . . ?
O10X K2 O11X 121.5(3) . . ?
O10X K2 O7X 128.0(3) . . ?
O10X K2 O12X 101.61(18) . . ?
O10X K2 N3X 119.3(3) . . ?
O8X K2 O7X 57.27(18) . . ?
O8X K2 N3X 115.59(17) . . ?
O11X K2 O8X 146.15(14) . . ?
O11X K2 O7X 103.6(2) . . ?
O11X K2 O12X 61.76(14) . . ?
O11X K2 N3X 61.86(17) . . ?
O7X K2 N3X 59.9(2) . . ?
O12X K2 O8X 103.02(13) . . ?
O12X K2 O7X 123.0(3) . . ?
O12X K2 N3X 121.75(16) . . ?
C52 O7 K2 119.1(2) . . ?
C52 O7 C53 111.0(3) . . ?
C53 O7 K2 111.47(15) . . ?
C54 O8 K2 117.68(12) . . ?
C55 O8 K2 116.95(10) . . ?
C55 O8 C54 112.02(16) . . ?
C58 O9 K2 117.6(3) . . ?
C58 O9 C59 110.7(3) . . ?
C59 O9 K2 108.6(2) . . ?
C60 O10 K2 116.81(18) . . ?
C60 O10 C61 112.0(3) . . ?
C61 O10 K2 123.0(2) . . ?
C64 O11 K2 118.88(13) . . ?
C65 O11 K2 117.51(11) . . ?
C65 O11 C64 111.02(15) . . ?
C66 O12 K2 113.35(9) . . ?
C67 O12 K2 114.86(10) . . ?
C67 O12 C66 110.50(13) . . ?
C51 N3 K2 106.52(17) . . ?
C51 N3 C63 110.3(2) . . ?
C57 N3 K2 108.7(2) . . ?
C57 N3 C51 111.1(2) . . ?
C57 N3 C63 110.1(2) . . ?
C63 N3 K2 110.03(13) . . ?
C56 N4 K2 110.50(13) . . ?
C56 N4 C62 110.41(15) . . ?
C56 N4 C68 109.76(18) . . ?
C62 N4 K2 108.44(13) . . ?
C62 N4 C68 108.68(17) . . ?
C68 N4 K2 109.02(10) . . ?
N3 C51 H51A 108.5 . . ?
N3 C51 H51B 108.5 . . ?
N3 C51 C52 114.9(2) . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
O7 C52 C51 109.8(2) . . ?
O7 C52 H52A 109.7 . . ?
O7 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O7 C53 H53A 109.8 . . ?
O7 C53 H53B 109.8 . . ?
O7 C53 C54 109.4(2) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
O8 C54 C53 109.47(16) . . ?
O8 C54 H54A 109.8 . . ?
O8 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
O8 C55 H55A 110.1 . . ?
O8 C55 H55B 110.1 . . ?
O8 C55 C56 108.22(17) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
N4 C56 C55 113.26(14) . . ?
N4 C56 H56A 108.9 . . ?
N4 C56 H56B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N3 C57 H57A 109.3 . . ?
N3 C57 H57B 109.3 . . ?
N3 C57 C58 111.7(3) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
O9 C58 C57 108.5(4) . . ?
O9 C58 H58A 110.0 . . ?
O9 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O9 C59 H59A 109.4 . . ?
O9 C59 H59B 109.4 . . ?
O9 C59 C60 111.2(3) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
O10 C60 C59 107.0(3) . . ?
O10 C60 H60A 110.3 . . ?
O10 C60 H60B 110.3 . . ?
C59 C60 H60A 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.6 . . ?
O10 C61 H61A 110.2 . . ?
O10 C61 H61B 110.2 . . ?
O10 C61 C62 107.7(2) . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
N4 C62 C61 113.0(2) . . ?
N4 C62 H62A 109.0 . . ?
N4 C62 H62B 109.0 . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
N3 C63 H63A 108.6 . . ?
N3 C63 H63B 108.6 . . ?
N3 C63 C64 114.56(18) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
O11 C64 C63 109.38(15) . . ?
O11 C64 H64A 109.8 . . ?
O11 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
O11 C65 H65A 109.8 . . ?
O11 C65 H65B 109.8 . . ?
O11 C65 C66 109.53(13) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
O12 C66 C65 109.74(13) . . ?
O12 C66 H66A 109.7 . . ?
O12 C66 H66B 109.7 . . ?
C65 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
O12 C67 H67A 109.7 . . ?
O12 C67 H67B 109.7 . . ?
O12 C67 C68 109.67(13) . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
N4 C68 C67 114.09(14) . . ?
N4 C68 H68A 108.7 . . ?
N4 C68 H68B 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.4(7) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 117.2 . . ?
C1 C2 C3 125.7(10) . . ?
C3 C2 H2 117.2 . . ?
C2 C3 C4 112.7(7) . . ?
C32 C3 C2 125.1(9) . . ?
C32 C3 C4 122.0(8) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.9(6) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(7) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 114.0(6) . . ?
C5 C6 C7 122.0(7) . . ?
C7 C6 C1 123.5(6) . . ?
C6 C7 H7 113.8 . . ?
C8 C7 C6 132.5(6) . . ?
C8 C7 H7 113.8 . . ?
C7 C8 H8 113.4 . . ?
C7 C8 C9 133.1(7) . . ?
C9 C8 H8 113.4 . . ?
C8 C9 C10 123.7(7) . . ?
C8 C9 C14 123.0(6) . . ?
C10 C9 C14 113.2(6) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 123.5(7) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.7(6) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 113.6(8) . . ?
C11 C12 C15 122.0(7) . . ?
C15 C12 C13 124.0(9) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 123.6(13) . . ?
C14 C13 H13 118.2 . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.3(9) . . ?
C13 C14 H14 118.9 . . ?
C12 C15 H15 115.1 . . ?
C16 C15 C12 129.8(10) . . ?
C16 C15 H15 115.1 . . ?
C15 C16 H16 114.5 . . ?
C15 C16 C17 131.0(12) . . ?
C17 C16 H16 114.5 . . ?
C16 C17 C18 117.6(10) . . ?
C22 C17 C16 123.2(13) . . ?
C22 C17 C18 119.1(11) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(10) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.3(11) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 115.9(11) . . ?
C19 C20 C23 119.9(13) . . ?
C23 C20 C21 124.0(8) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.5(9) . . ?
C22 C21 H21 118.3 . . ?
C17X C22X H22X 116.8 . . ?
C21X C22X H22X 116.8 . . ?
C21X C22X C17X 126.4(12) . . ?
C20 C23 H23 113.9 . . ?
C24 C23 C20 132.1(10) . . ?
C24 C23 H23 113.9 . . ?
C23 C24 H24 114.0 . . ?
C23 C24 C25 132.0(11) . . ?
C25 C24 H24 114.0 . . ?
C24 C25 C26 122.7(13) . . ?
C30 C25 C24 123.7(11) . . ?
C30 C25 C26 113.5(10) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.5(11) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(10) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 113.7(12) . . ?
C27 C28 C31 121.1(11) . . ?
C29 C28 C31 124.9(14) . . ?
C28 C29 H29 117.9 . . ?
C30 C29 C28 124.1(12) . . ?
C30 C29 H29 117.9 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.5(11) . . ?
C29 C30 H30 118.7 . . ?
C28 C31 H31 113.6 . . ?
C32 C31 C28 132.9(10) . . ?
C32 C31 H31 113.6 . . ?
C3 C32 H32 113.5 . . ?
C31 C32 C3 133.0(8) . . ?
C31 C32 H32 113.5 . . ?
C69 O13 C72 106.5(2) . . ?
O13 C69 H69A 109.9 . . ?
O13 C69 H69B 109.9 . . ?
O13 C69 C70 108.8(3) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
C69 C70 H70A 110.9 . . ?
C69 C70 H70B 110.9 . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 C69 104.1(3) . . ?
C71 C70 H70A 110.9 . . ?
C71 C70 H70B 110.9 . . ?
C70 C71 H71A 110.8 . . ?
C70 C71 H71B 110.8 . . ?
C70 C71 C72 104.9(3) . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
O13 C72 C71 106.1(2) . . ?
O13 C72 H72A 110.5 . . ?
O13 C72 H72B 110.5 . . ?
C71 C72 H72A 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C75 C75 H75A 108.9 3_665 . ?
C75 C75 H75B 108.9 3_665 . ?
H75A C75 H75B 107.7 . . ?
C74 C75 C75 113.5(2) . 3_665 ?
C74 C75 H75A 108.9 . . ?
C74 C75 H75B 108.9 . . ?
C75 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C75 C74 C73 113.7(2) . . ?
H74A C74 H74B 107.7 . . ?
C73 C74 H74A 108.8 . . ?
C73 C74 H74B 108.8 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H67C C67X H67D 108.6 . . ?
O12X C67X H67C 110.3 . . ?
O12X C67X H67D 110.3 . . ?
O12X C67X C68X 107.1(5) . . ?
C68X C67X H67C 110.3 . . ?
C68X C67X H67D 110.3 . . ?
C60X O10X K2 117.3(7) . . ?
C61X O10X K2 122.9(7) . . ?
C61X O10X C60X 117.8(9) . . ?
C54X O8X K2 119.3(3) . . ?
C55X O8X K2 116.0(4) . . ?
C55X O8X C54X 111.5(4) . . ?
C58X O9X K2 118.4(9) . . ?
C58X O9X C59X 110.7(10) . . ?
C59X O9X K2 103.7(6) . . ?
C64X O11X K2 120.0(4) . . ?
C64X O11X C65X 112.2(5) . . ?
C65X O11X K2 116.4(4) . . ?
C52X O7X K2 116.9(6) . . ?
C53X O7X K2 113.5(5) . . ?
C53X O7X C52X 115.6(9) . . ?
C67X O12X K2 120.1(3) . . ?
C67X O12X C66X 110.8(5) . . ?
C66X O12X K2 112.4(3) . . ?
C51X N3X K2 107.9(5) . . ?
C51X N3X C57X 109.9(8) . . ?
C51X N3X C63X 110.9(7) . . ?
C57X N3X K2 111.6(7) . . ?
C63X N3X K2 106.8(5) . . ?
C63X N3X C57X 109.6(7) . . ?
C56X N4X K2 111.0(3) . . ?
C56X N4X C62X 109.3(4) . . ?
C62X N4X K2 107.1(4) . . ?
C68X N4X K2 106.7(3) . . ?
C68X N4X C56X 108.8(5) . . ?
C68X N4X C62X 113.9(5) . . ?
O10X C60X H60C 108.7 . . ?
O10X C60X H60D 108.7 . . ?
O10X C60X C59X 114.2(10) . . ?
H60C C60X H60D 107.6 . . ?
C59X C60X H60C 108.7 . . ?
C59X C60X H60D 108.7 . . ?
O10X C61X H61C 109.9 . . ?
O10X C61X H61D 109.9 . . ?
O10X C61X C62X 108.9(8) . . ?
H61C C61X H61D 108.3 . . ?
C62X C61X H61C 109.9 . . ?
C62X C61X H61D 109.9 . . ?
O8X C54X H54C 109.5 . . ?
O8X C54X H54D 109.5 . . ?
O8X C54X C53X 110.6(4) . . ?
H54C C54X H54D 108.1 . . ?
C53X C54X H54C 109.5 . . ?
C53X C54X H54D 109.5 . . ?
O8X C55X H55C 109.9 . . ?
O8X C55X H55D 109.9 . . ?
O8X C55X C56X 108.8(4) . . ?
H55C C55X H55D 108.3 . . ?
C56X C55X H55C 109.9 . . ?
C56X C55X H55D 109.9 . . ?
O9X C58X H58C 109.7 . . ?
O9X C58X H58D 109.7 . . ?
H58C C58X H58D 108.2 . . ?
C57X C58X O9X 110.0(12) . . ?
C57X C58X H58C 109.7 . . ?
C57X C58X H58D 109.7 . . ?
O9X C59X C60X 108.2(9) . . ?
O9X C59X H59C 110.0 . . ?
O9X C59X H59D 110.0 . . ?
C60X C59X H59C 110.0 . . ?
C60X C59X H59D 110.0 . . ?
H59C C59X H59D 108.4 . . ?
O11X C64X H64C 109.7 . . ?
O11X C64X H64D 109.7 . . ?
O11X C64X C63X 109.9(5) . . ?
H64C C64X H64D 108.2 . . ?
C63X C64X H64C 109.7 . . ?
C63X C64X H64D 109.7 . . ?
O11X C65X H65C 109.6 . . ?
O11X C65X H65D 109.6 . . ?
H65C C65X H65D 108.1 . . ?
C66X C65X O11X 110.4(4) . . ?
C66X C65X H65C 109.6 . . ?
C66X C65X H65D 109.6 . . ?
O7X C52X H52C 109.2 . . ?
O7X C52X H52D 109.2 . . ?
O7X C52X C51X 112.0(7) . . ?
H52C C52X H52D 107.9 . . ?
C51X C52X H52C 109.2 . . ?
C51X C52X H52D 109.2 . . ?
O7X C53X C54X 108.9(6) . . ?
O7X C53X H53C 109.9 . . ?
O7X C53X H53D 109.9 . . ?
C54X C53X H53C 109.9 . . ?
C54X C53X H53D 109.9 . . ?
H53C C53X H53D 108.3 . . ?
O12X C66X H66C 109.7 . . ?
O12X C66X H66D 109.7 . . ?
C65X C66X O12X 109.9(4) . . ?
C65X C66X H66C 109.7 . . ?
C65X C66X H66D 109.7 . . ?
H66C C66X H66D 108.2 . . ?
N3X C51X H51C 108.6 . . ?
N3X C51X H51D 108.6 . . ?
C52X C51X N3X 114.5(6) . . ?
C52X C51X H51C 108.6 . . ?
C52X C51X H51D 108.6 . . ?
H51C C51X H51D 107.6 . . ?
N3X C57X H57C 108.1 . . ?
N3X C57X H57D 108.1 . . ?
C58X C57X N3X 116.8(13) . . ?
C58X C57X H57C 108.1 . . ?
C58X C57X H57D 108.1 . . ?
H57C C57X H57D 107.3 . . ?
N3X C63X C64X 113.9(5) . . ?
N3X C63X H63C 108.8 . . ?
N3X C63X H63D 108.8 . . ?
C64X C63X H63C 108.8 . . ?
C64X C63X H63D 108.8 . . ?
H63C C63X H63D 107.7 . . ?
N4X C56X C55X 112.9(4) . . ?
N4X C56X H56C 109.0 . . ?
N4X C56X H56D 109.0 . . ?
C55X C56X H56C 109.0 . . ?
C55X C56X H56D 109.0 . . ?
H56C C56X H56D 107.8 . . ?
N4X C62X C61X 112.1(6) . . ?
N4X C62X H62C 109.2 . . ?
N4X C62X H62D 109.2 . . ?
C61X C62X H62C 109.2 . . ?
C61X C62X H62D 109.2 . . ?
H62C C62X H62D 107.9 . . ?
C67X C68X H68C 109.6 . . ?
C67X C68X H68D 109.6 . . ?
N4X C68X C67X 110.4(6) . . ?
N4X C68X H68C 109.6 . . ?
N4X C68X H68D 109.6 . . ?
H68C C68X H68D 108.1 . . ?
C29X C30X H30X 118.4 . . ?
C29X C30X C25X 123.2(9) . . ?
C25X C30X H30X 118.4 . . ?
C2X C1X H1X 118.2 . . ?
C2X C1X C6X 123.7(7) . . ?
C6X C1X H1X 118.2 . . ?
C1X C2X H2X 119.4 . . ?
C1X C2X C3X 121.3(9) . . ?
C3X C2X H2X 119.4 . . ?
C1X C6X C5X 113.4(6) . . ?
C1X C6X C7X 124.0(5) . . ?
C5X C6X C7X 122.2(6) . . ?
C2X C3X C32X 122.7(7) . . ?
C4X C3X C2X 115.2(6) . . ?
C4X C3X C32X 121.9(6) . . ?
C6X C5X H5X 118.1 . . ?
C4X C5X C6X 123.8(6) . . ?
C4X C5X H5X 118.1 . . ?
C6X C7X H7X 114.1 . . ?
C8X C7X C6X 131.9(5) . . ?
C8X C7X H7X 114.1 . . ?
C3X C4X H4X 118.8 . . ?
C5X C4X C3X 122.4(5) . . ?
C5X C4X H4X 118.8 . . ?
C3X C32X H32X 114.4 . . ?
C31X C32X C3X 131.1(7) . . ?
C31X C32X H32X 114.4 . . ?
C7X C8X H8X 113.9 . . ?
C7X C8X C9X 132.2(5) . . ?
C9X C8X H8X 113.9 . . ?
C32X C31X H31X 113.5 . . ?
C32X C31X C28X 133.0(9) . . ?
C28X C31X H31X 113.5 . . ?
C10X C9X C8X 121.4(6) . . ?
C14X C9X C8X 123.4(5) . . ?
C14X C9X C10X 115.0(5) . . ?
C31X C28X C29X 124.6(12) . . ?
C31X C28X C27X 119.9(11) . . ?
C27X C28X C29X 115.3(11) . . ?
C9X C10X H10X 118.7 . . ?
C11X C10X C9X 122.6(6) . . ?
C11X C10X H10X 118.7 . . ?
C9X C14X H14X 118.6 . . ?
C13X C14X C9X 122.7(8) . . ?
C13X C14X H14X 118.6 . . ?
C30X C29X C28X 120.6(11) . . ?
C30X C29X H29X 119.7 . . ?
C28X C29X H29X 119.7 . . ?
C28X C27X H27X 118.7 . . ?
C26X C27X C28X 122.5(9) . . ?
C26X C27X H27X 118.7 . . ?
C10X C11X H11X 118.8 . . ?
C10X C11X C12X 122.3(5) . . ?
C12X C11X H11X 118.8 . . ?
C14X C13X H13X 119.1 . . ?
C14X C13X C12X 121.8(11) . . ?
C12X C13X H13X 119.1 . . ?
C27X C26X H26X 118.2 . . ?
C27X C26X C25X 123.6(9) . . ?
C25X C26X H26X 118.2 . . ?
C13X C12X C11X 115.1(7) . . ?
C13X C12X C15X 123.8(8) . . ?
C15X C12X C11X 120.8(6) . . ?
C26X C25X C30X 114.4(8) . . ?
C26X C25X C24X 122.6(10) . . ?
C24X C25X C30X 122.7(9) . . ?
C12X C15X H15X 113.6 . . ?
C16X C15X C12X 132.8(9) . . ?
C16X C15X H15X 113.6 . . ?
C25X C24X H24X 114.1 . . ?
C23X C24X C25X 131.9(10) . . ?
C23X C24X H24X 114.1 . . ?
C15X C16X H16X 114.1 . . ?
C15X C16X C17X 131.9(9) . . ?
C17X C16X H16X 114.1 . . ?
C24X C23X H23X 113.3 . . ?
C24X C23X C20X 133.3(9) . . ?
C20X C23X H23X 113.3 . . ?
C16X C17X C22X 124.0(10) . . ?
C18X C17X C22X 109.7(10) . . ?
C18X C17X C16X 125.4(8) . . ?
C23X C20X C19X 122.4(11) . . ?
C21X C20X C23X 125.1(8) . . ?
C21X C20X C19X 112.2(10) . . ?
C17X C18X H18X 117.7 . . ?
C19X C18X C17X 124.6(9) . . ?
C19X C18X H18X 117.7 . . ?
C17 C22 H22 121.2 . . ?
C21 C22 C17 117.5(14) . . ?
C21 C22 H22 121.2 . . ?
C20X C19X H19X 118.3 . . ?
C18X C19X C20X 123.5(10) . . ?
C18X C19X H19X 118.3 . . ?
C22X C21X C20X 122.8(9) . . ?
C22X C21X H21X 118.6 . . ?
C20X C21X H21X 118.6 . . ?
C72X O13X C69X 103.7(5) . . ?
O13X C72X H72C 110.5 . . ?
O13X C72X H72D 110.5 . . ?
O13X C72X C71X 106.3(5) . . ?
H72C C72X H72D 108.7 . . ?
C71X C72X H72C 110.5 . . ?
C71X C72X H72D 110.5 . . ?
C72X C71X H71C 111.1 . . ?
C72X C71X H71D 111.1 . . ?
C72X C71X C70X 103.2(4) . . ?
H71C C71X H71D 109.1 . . ?
C70X C71X H71C 111.1 . . ?
C70X C71X H71D 111.1 . . ?
C71X C70X H70C 110.9 . . ?
C71X C70X H70D 110.9 . . ?
H70C C70X H70D 108.9 . . ?
C69X C70X C71X 104.4(5) . . ?
C69X C70X H70C 110.9 . . ?
C69X C70X H70D 110.9 . . ?
H77A C77 H77B 109.2 . . ?
C76 C77 H77A 111.3 . . ?
C76 C77 H77B 111.3 . . ?
C76 C77 C78 102.6(5) . . ?
C78 C77 H77A 111.3 . . ?
C78 C77 H77B 111.3 . . ?
C76 O14 C79 100.5(6) . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
O14 C76 C77 105.4(6) . . ?
O14 C76 H76A 110.7 . . ?
O14 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
O14 C79 H79A 110.2 . . ?
O14 C79 H79B 110.2 . . ?
O14 C79 C78 107.5(7) . . ?
H79A C79 H79B 108.5 . . ?
C78 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
C77 C78 H78A 112.5 . . ?
C77 C78 H78B 112.5 . . ?
C79 C78 C77 96.1(6) . . ?
C79 C78 H78A 112.5 . . ?
C79 C78 H78B 112.5 . . ?
H78A C78 H78B 110.0 . . ?
O13X C69X H69C 110.0 . . ?
O13X C69X H69D 110.0 . . ?
C70X C69X O13X 108.5(6) . . ?
C70X C69X H69C 110.0 . . ?
C70X C69X H69D 110.0 . . ?
H69C C69X H69D 108.4 . . ?

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
K1 O1 C34 C33 -37.54(12) . . . . ?
K1 O1 C35 C36 43.42(10) . . . . ?
K1 O2 C36 C35 49.96(10) . . . . ?
K1 O2 C37 C38 -53.91(11) . . . . ?
K1 O3 C40 C39 -35.46(13) . . . . ?
K1 O3 C41 C42 60.04(10) . . . . ?
K1 O4 C42 C41 33.75(12) . . . . ?
K1 O4 C43 C44 -58.98(11) . . . . ?
K1 O5 C46 C45 -49.44(12) . . . . ?
K1 O5 C47 C48 49.22(11) . . . . ?
K1 O6 C48 C47 44.40(11) . . . . ?
K1 O6 C49 C50 -46.69(11) . . . . ?
K1 N1 C33 C34 -50.05(12) . . . . ?
K1 N1 C39 C40 -54.66(11) . . . . ?
K1 N1 C45 C46 -43.81(13) . . . . ?
K1 N2 C38 C37 -41.33(12) . . . . ?
K1 N2 C44 C43 -36.87(13) . . . . ?
K1 N2 C50 C49 -46.43(12) . . . . ?
O1 C35 C36 O2 -61.96(11) . . . . ?
O2 C37 C38 N2 66.16(14) . . . . ?
O3 C41 C42 O4 -62.75(13) . . . . ?
O4 C43 C44 N2 64.50(15) . . . . ?
O5 C47 C48 O6 -62.74(12) . . . . ?
O6 C49 C50 N2 64.82(13) . . . . ?
N1 C33 C34 O1 60.41(14) . . . . ?
N1 C39 C40 O3 62.28(13) . . . . ?
N1 C45 C46 O5 63.44(15) . . . . ?
C33 N1 C39 C40 -172.29(10) . . . . ?
C33 N1 C45 C46 74.73(14) . . . . ?
C34 O1 C35 C36 -168.63(9) . . . . ?
C35 O1 C34 C33 174.98(9) . . . . ?
C36 O2 C37 C38 177.35(9) . . . . ?
C37 O2 C36 C35 179.55(9) . . . . ?
C38 N2 C44 C43 84.56(14) . . . . ?
C38 N2 C50 C49 -165.35(10) . . . . ?
C39 N1 C33 C34 67.51(13) . . . . ?
C39 N1 C45 C46 -163.25(12) . . . . ?
C40 O3 C41 C42 -163.44(10) . . . . ?
C41 O3 C40 C39 -167.47(10) . . . . ?
C42 O4 C43 C44 162.42(10) . . . . ?
C43 O4 C42 C41 170.99(10) . . . . ?
C44 N2 C38 C37 -163.51(11) . . . . ?
C44 N2 C50 C49 73.98(14) . . . . ?
C45 N1 C33 C34 -170.45(11) . . . . ?
C45 N1 C39 C40 66.65(13) . . . . ?
C46 O5 C47 C48 -177.32(10) . . . . ?
C47 O5 C46 C45 179.26(10) . . . . ?
C48 O6 C49 C50 173.49(9) . . . . ?
C49 O6 C48 C47 -174.96(10) . . . . ?
C50 N2 C38 C37 75.22(13) . . . . ?
C50 N2 C44 C43 -154.17(12) . . . . ?
K2 O7 C52 C51 -41.9(3) . . . . ?
K2 O7 C53 C54 58.5(2) . . . . ?
K2 O8 C54 C53 34.32(19) . . . . ?
K2 O8 C55 C56 -58.05(17) . . . . ?
K2 O9 C58 C57 -52.7(4) . . . . ?
K2 O9 C59 C60 58.3(3) . . . . ?
K2 O10 C60 C59 39.9(3) . . . . ?
K2 O10 C61 C62 -48.2(2) . . . . ?
K2 O11 C64 C63 -46.9(2) . . . . ?
K2 O11 C65 C66 44.46(17) . . . . ?
K2 O12 C66 C65 51.08(14) . . . . ?
K2 O12 C67 C68 -54.22(15) . . . . ?
K2 N3 C51 C52 -49.2(2) . . . . ?
K2 N3 C57 C58 -44.1(3) . . . . ?
K2 N3 C63 C64 -43.2(2) . . . . ?
K2 N4 C56 C55 -36.6(2) . . . . ?
K2 N4 C62 C61 -44.9(2) . . . . ?
K2 N4 C68 C67 -42.23(17) . . . . ?
K2 O10X C60X C59X 26.0(12) . . . . ?
K2 O10X C61X C62X -35.9(9) . . . . ?
K2 O8X C54X C53X 38.1(5) . . . . ?
K2 O8X C55X C56X -51.8(6) . . . . ?
K2 O9X C58X C57X -41.1(15) . . . . ?
K2 O9X C59X C60X 61.6(9) . . . . ?
K2 O11X C64X C63X -42.6(7) . . . . ?
K2 O11X C65X C66X 41.7(5) . . . . ?
K2 O7X C52X C51X -30.3(9) . . . . ?
K2 O7X C53X C54X 55.2(7) . . . . ?
K2 O12X C66X C65X 50.9(4) . . . . ?
K2 N3X C51X C52X -57.5(6) . . . . ?
K2 N3X C57X C58X -46.5(11) . . . . ?
K2 N3X C63X C64X -47.3(8) . . . . ?
K2 N4X C56X C55X -43.6(6) . . . . ?
K2 N4X C62X C61X -52.1(7) . . . . ?
K2 N4X C68X C67X -52.9(5) . . . . ?
O7 C53 C54 O8 -61.9(2) . . . . ?
O8 C55 C56 N4 63.3(3) . . . . ?
O9 C59 C60 O10 -67.1(4) . . . . ?
O10 C61 C62 N4 61.8(3) . . . . ?
O11 C65 C66 O12 -63.68(18) . . . . ?
O12 C67 C68 N4 67.06(19) . . . . ?
N3 C51 C52 O7 63.7(3) . . . . ?
N3 C57 C58 O9 66.0(4) . . . . ?
N3 C63 C64 O11 61.2(3) . . . . ?
C51 N3 C57 C58 -161.0(3) . . . . ?
C51 N3 C63 C64 74.1(3) . . . . ?
C52 O7 C53 C54 -166.1(2) . . . . ?
C53 O7 C52 C51 -173.4(2) . . . . ?
C54 O8 C55 C56 161.80(15) . . . . ?
C55 O8 C54 C53 174.17(16) . . . . ?
C56 N4 C62 C61 76.3(2) . . . . ?
C56 N4 C68 C67 -163.39(15) . . . . ?
C57 N3 C51 C52 69.0(3) . . . . ?
C57 N3 C63 C64 -162.9(3) . . . . ?
C58 O9 C59 C60 -171.2(3) . . . . ?
C59 O9 C58 C57 -178.2(4) . . . . ?
C60 O10 C61 C62 164.3(2) . . . . ?
C61 O10 C60 C59 -170.5(2) . . . . ?
C62 N4 C56 C55 -156.6(2) . . . . ?
C62 N4 C68 C67 75.78(19) . . . . ?
C63 N3 C51 C52 -168.63(19) . . . . ?
C63 N3 C57 C58 76.5(4) . . . . ?
C64 O11 C65 C66 -173.96(16) . . . . ?
C65 O11 C64 C63 172.07(17) . . . . ?
C66 O12 C67 C68 176.02(15) . . . . ?
C67 O12 C66 C65 -178.36(13) . . . . ?
C68 N4 C56 C55 83.6(2) . . . . ?
C68 N4 C62 C61 -163.28(18) . . . . ?
C1 C2 C3 C4 3.6(13) . . . . ?
C1 C2 C3 C32 178.3(10) . . . . ?
C1 C6 C7 C8 -12.3(11) . . . . ?
C2 C1 C6 C5 -2.1(11) . . . . ?
C2 C1 C6 C7 -174.3(8) . . . . ?
C2 C3 C4 C5 -2.8(11) . . . . ?
C2 C3 C32 C31 21.5(14) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C3 C32 C31 -164.3(9) . . . . ?
C4 C5 C6 C1 2.8(9) . . . . ?
C4 C5 C6 C7 175.2(6) . . . . ?
C5 C6 C7 C8 176.1(7) . . . . ?
C6 C1 C2 C3 -1.2(14) . . . . ?
C6 C7 C8 C9 -18.6(12) . . . . ?
C7 C8 C9 C10 158.7(8) . . . . ?
C7 C8 C9 C14 -25.4(13) . . . . ?
C8 C9 C10 C11 179.2(8) . . . . ?
C8 C9 C14 C13 -179.7(11) . . . . ?
C9 C10 C11 C12 0.8(12) . . . . ?
C10 C9 C14 C13 -3.4(15) . . . . ?
C10 C11 C12 C13 -3.9(13) . . . . ?
C10 C11 C12 C15 -177.7(9) . . . . ?
C11 C12 C13 C14 3.3(18) . . . . ?
C11 C12 C15 C16 -167.7(11) . . . . ?
C12 C13 C14 C9 0(2) . . . . ?
C12 C15 C16 C17 21(2) . . . . ?
C13 C12 C15 C16 19.2(18) . . . . ?
C14 C9 C10 C11 2.9(11) . . . . ?
C15 C12 C13 C14 177.0(13) . . . . ?
C15 C16 C17 C18 -167.0(12) . . . . ?
C15 C16 C17 C22 16(2) . . . . ?
C16 C17 C18 C19 -175.2(11) . . . . ?
C16 C17 C22 C21 173.4(12) . . . . ?
C17 C18 C19 C20 -2.7(17) . . . . ?
C18 C17 C22 C21 -3.7(19) . . . . ?
C18 C19 C20 C21 4.7(16) . . . . ?
C18 C19 C20 C23 179.2(11) . . . . ?
C19 C20 C21 C22 -6.6(16) . . . . ?
C19 C20 C23 C24 173.0(12) . . . . ?
C20 C21 C22 C17 6.1(18) . . . . ?
C20 C23 C24 C25 -22(2) . . . . ?
C21 C20 C23 C24 -13.0(19) . . . . ?
C22X C17X C18X C19X -9.2(15) . . . . ?
C23 C20 C21 C22 179.2(12) . . . . ?
C23 C24 C25 C26 165.1(12) . . . . ?
C23 C24 C25 C30 -19(2) . . . . ?
C24 C25 C26 C27 -178.1(11) . . . . ?
C24 C25 C30 C29 179.9(12) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C26 C25 C30 C29 -3.4(18) . . . . ?
C26 C27 C28 C29 -6.5(17) . . . . ?
C26 C27 C28 C31 179.3(11) . . . . ?
C27 C28 C29 C30 9(2) . . . . ?
C27 C28 C31 C32 -171.1(11) . . . . ?
C28 C29 C30 C25 -4(2) . . . . ?
C28 C31 C32 C3 17.7(16) . . . . ?
C29 C28 C31 C32 15(2) . . . . ?
C30 C25 C26 C27 5.2(16) . . . . ?
C31 C28 C29 C30 -177.5(12) . . . . ?
C32 C3 C4 C5 -177.7(7) . . . . ?
O13 C69 C70 C71 13.3(4) . . . . ?
C69 O13 C72 C71 32.0(4) . . . . ?
C69 C70 C71 C72 6.0(5) . . . . ?
C70 C71 C72 O13 -23.0(5) . . . . ?
C72 O13 C69 C70 -28.5(4) . . . . ?
C75 C75 C74 C73 -177.0(2) 3_665 . . . ?
C67X O12X C66X C65X -171.6(5) . . . . ?
O10X C60X C59X O9X -63.1(12) . . . . ?
O10X C61X C62X N4X 59.7(10) . . . . ?
O8X C54X C53X O7X -61.8(7) . . . . ?
O8X C55X C56X N4X 65.2(7) . . . . ?
O9X C58X C57X N3X 59.6(15) . . . . ?
O11X C64X C63X N3X 61.9(9) . . . . ?
O11X C65X C66X O12X -61.6(6) . . . . ?
O7X C52X C51X N3X 61.5(9) . . . . ?
O12X C67X C68X N4X 67.4(6) . . . . ?
C60X O10X C61X C62X 160.9(9) . . . . ?
C61X O10X C60X C59X -169.8(9) . . . . ?
C54X O8X C55X C56X 167.2(5) . . . . ?
C55X O8X C54X C53X 177.7(5) . . . . ?
C58X O9X C59X C60X -170.4(11) . . . . ?
C59X O9X C58X C57X -160.6(12) . . . . ?
C64X O11X C65X C66X -174.6(5) . . . . ?
C65X O11X C64X C63X 175.2(5) . . . . ?
C52X O7X C53X C54X -165.8(7) . . . . ?
C53X O7X C52X C51X -167.9(7) . . . . ?
C51X N3X C57X C58X -166.2(10) . . . . ?
C51X N3X C63X C64X 70.0(9) . . . . ?
C57X N3X C51X C52X 64.5(9) . . . . ?
C57X N3X C63X C64X -168.4(9) . . . . ?
C63X N3X C51X C52X -174.1(6) . . . . ?
C63X N3X C57X C58X 71.6(12) . . . . ?
C56X N4X C62X C61X 68.4(8) . . . . ?
C56X N4X C68X C67X -172.7(4) . . . . ?
C62X N4X C56X C55X -161.6(5) . . . . ?
C62X N4X C68X C67X 65.1(6) . . . . ?
C68X C67X O12X K2 -45.4(7) . . . . ?
C68X C67X O12X C66X -179.3(5) . . . . ?
C68X N4X C56X C55X 73.5(6) . . . . ?
C68X N4X C62X C61X -169.7(7) . . . . ?
C30X C25X C24X C23X -21.9(17) . . . . ?
C1X C2X C3X C4X 3.0(11) . . . . ?
C1X C2X C3X C32X 178.8(8) . . . . ?
C1X C6X C5X C4X 2.1(9) . . . . ?
C1X C6X C7X C8X -9.2(10) . . . . ?
C2X C1X C6X C5X -3.5(11) . . . . ?
C2X C1X C6X C7X -176.0(8) . . . . ?
C2X C3X C4X C5X -4.4(9) . . . . ?
C2X C3X C32X C31X 21.1(12) . . . . ?
C6X C1X C2X C3X 0.9(13) . . . . ?
C6X C5X C4X C3X 1.8(9) . . . . ?
C6X C7X C8X C9X -20.8(10) . . . . ?
C3X C32X C31X C28X 17.7(14) . . . . ?
C5X C6X C7X C8X 178.8(6) . . . . ?
C7X C6X C5X C4X 174.8(6) . . . . ?
C7X C8X C9X C10X 159.3(6) . . . . ?
C7X C8X C9X C14X -26.6(10) . . . . ?
C4X C3X C32X C31X -163.4(7) . . . . ?
C32X C3X C4X C5X 179.8(6) . . . . ?
C32X C31X C28X C29X 11.6(18) . . . . ?
C32X C31X C28X C27X -172.8(9) . . . . ?
C8X C9X C10X C11X -179.6(6) . . . . ?
C8X C9X C14X C13X -179.6(10) . . . . ?
C31X C28X C29X C30X 178.9(11) . . . . ?
C31X C28X C27X C26X -180.0(9) . . . . ?
C9X C10X C11X C12X -1.6(9) . . . . ?
C9X C14X C13X C12X 0.2(17) . . . . ?
C28X C27X C26X C25X -0.2(14) . . . . ?
C10X C9X C14X C13X -5.2(13) . . . . ?
C10X C11X C12X C13X -3.5(11) . . . . ?
C10X C11X C12X C15X -177.4(7) . . . . ?
C14X C9X C10X C11X 5.9(9) . . . . ?
C14X C13X C12X C11X 4.2(15) . . . . ?
C14X C13X C12X C15X 177.9(11) . . . . ?
C29X C30X C25X C26X -5.8(14) . . . . ?
C29X C30X C25X C24X 179.1(11) . . . . ?
C29X C28X C27X C26X -4.0(15) . . . . ?
C27X C28X C29X C30X 3.1(17) . . . . ?
C27X C26X C25X C30X 5.0(14) . . . . ?
C27X C26X C25X C24X -179.9(10) . . . . ?
C11X C12X C15X C16X -170.3(10) . . . . ?
C13X C12X C15X C16X 16.3(16) . . . . ?
C26X C25X C24X C23X 163.3(10) . . . . ?
C12X C15X C16X C17X 19.7(18) . . . . ?
C25X C30X C29X C28X 1.8(17) . . . . ?
C25X C24X C23X C20X -19.4(18) . . . . ?
C15X C16X C17X C22X 25.0(18) . . . . ?
C15X C16X C17X C18X -167.1(11) . . . . ?
C24X C23X C20X C19X 174.8(10) . . . . ?
C24X C23X C20X C21X -12.7(18) . . . . ?
C16X C17X C18X C19X -178.6(10) . . . . ?
C23X C20X C19X C18X 175.3(10) . . . . ?
C23X C20X C21X C22X -174.8(12) . . . . ?
C17X C22X C21X C20X -5(2) . . . . ?
C17X C18X C19X C20X 4.2(16) . . . . ?
C22 C17 C18 C19 2.0(18) . . . . ?
C19X C20X C21X C22X -1.6(15) . . . . ?
C21X C22X C17X C16X 179.2(12) . . . . ?
C21X C22X C17X C18X 9.7(18) . . . . ?
C21X C20X C19X C18X 1.9(14) . . . . ?
O13X C72X C71X C70X 37.1(6) . . . . ?
C72X O13X C69X C70X 19.2(7) . . . . ?
C72X C71X C70X C69X -24.0(7) . . . . ?
C71X C70X C69X O13X 2.9(8) . . . . ?
O14 C79 C78 C77 -26.6(8) . . . . ?
C76 C77 C78 C79 -4.2(7) . . . . ?
C76 O14 C79 C78 50.3(8) . . . . ?
C79 O14 C76 C77 -52.7(7) . . . . ?
C78 C77 C76 O14 34.6(7) . . . . ?
C69X O13X C72X C71X -35.3(6) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2272269'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

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

_vrf_ABSMU01_4                   
;
RESPONSE: 
Data collection was performed by synchrotron 
X-ray diffraction (wavelength 0.49594 A). 
;


_vrf_PLAT092_4                   
;
RESPONSE: 
Data collection was performed by synchrotron X-ray 
diffraction (wavelength 0.49594 A). 
;

_vrf_PLAT906_4                   
;
RESPONSE: 
The K value is large only for very weak reflections with
Fc/Fcmax lower than 0.008.
;

_vrf_PLAT029_4                   
;
RESPONSE: 
The low completeness is caused by two problems: a). geometric 
constraints of the beamline station settings allow only to use 
phi-rotations for data collections, which is usually problematic 
to get satisfactory completeness; b). the crystal's poor quality 
causes a lot of reflections' intensity below detection limit. 
However, although the data completeness is just 95.8%, 
considering the data-to-parameter ratio is about 10 and 
data redundancy is almost 7, the dataset is still good enough 
to guarantee a reliable structure model refinement.
;

_vrf_PLAT041_4                   
;
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_4                   
;
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_4                   
;
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_4                   
;
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_PLAT911_4                   
;
RESPONSE: 
Missing this portion of data is mainly caused by two problems: 
a). geometric constraints of the beamline station settings allow 
only to use phi-rotations for data collections, which is usually 
problematic to get satisfactory completeness; b). the 
crystal's poor quality causes a lot of reflections' intensity 
below detection limit. However, considering the data-to-parameter 
ratio is about 10 and data redundancy is almost 7, the dataset 
is still good enough to guarantee a reliable structure 
model refinement.
;


_vrf_CELLZ01_4                   
;
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.
;
_vrf_FORMU01_4                   
;
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_PLAT912_4                   
;
RESPONSE: 
Missing this portion of data is mainly caused by two problems: 
a). geometric constraints of the beamline station settings allow 
only to use phi-rotations for data collections, which is usually 
problematic to get satisfactory completeness; b). the 
crystal's poor quality causes a lot of reflections' intensity 
below detection limit. However, considering the data-to-parameter 
ratio is about 10 and data redundancy is almost 7, the dataset 
is still good enough to guarantee a reliable structure 
model refinement.
;

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


_audit_creation_date             2023-04-03
_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         '2(C20 H40 Na O8), C32 H24, C4 H8 O'
_chemical_formula_sum            'C76 H112 Na2 O17'
_chemical_formula_weight         1343.63
_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 0.0007 0.0007 '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 0.0167 0.0116 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0529(8)
_cell_length_b                   15.8788(11)
_cell_length_c                   20.3203(14)
_cell_angle_alpha                87.647(2)
_cell_angle_beta                 76.9210(10)
_cell_angle_gamma                74.7180(10)
_cell_volume                     3653.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.75
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105993
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.815
_diffrn_reflns_theta_min         0.928
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.951
_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     0.49594
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10896
_reflns_number_total             16008
_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.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         0.758
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_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     1610
_refine_ls_number_reflns         16008
_refine_ls_number_restraints     3049
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.079
_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)+(0.1385P)²+2.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2846
_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
 C34-C33 = C43-C44 = C41-C42 = C40-C39 = C38-C37 = C36-C35
 1.54 with sigma of 0.02
 O3-C37 = O3-C36 = O2-C35 = O2-C34 = O1-C33 = O1-C44 = O6-C43 = O6-C42 = O5-
 C41 = O5-C40 = O4-C39 = O4-C38
 1.43 with sigma of 0.02
 C34-O1
 2.4 with sigma of 0.02
 C41-O6
 2.4 with sigma of 0.02
 C41-C43
 3.6 with sigma of 0.02
 C53-C54 = C55-C56 = C57-C58 = C60-C59 = C61-C62 = C63-C64
 1.54 with sigma of 0.02
 O10-C55 = O10-C54 = O9-C53 = O9-C64 = O14-C63 = O14-C62 = O13-C61 = O13-C60 =
 O12-C59 = O12-C58 = O11-C57 = O11-C56
 1.43 with sigma of 0.02
 O4-C39 \\sim O4X-C39X
 with sigma of 0.02
 O4-C38 \\sim O4X-C38X
 with sigma of 0.02
 O6-C43 \\sim O6X-C43X
 with sigma of 0.02
 O6-C42 \\sim O6X-C42X
 with sigma of 0.02
 O3-C37 \\sim O3X-C37X
 with sigma of 0.02
 O3-C36 \\sim O3X-C36X
 with sigma of 0.02
 O5-C40 \\sim O5X-C40X
 with sigma of 0.02
 O5-C41 \\sim O5X-C41X
 with sigma of 0.02
 O1-C44 \\sim O1X-C44X
 with sigma of 0.02
 O1-C33 \\sim O1X-C33X
 with sigma of 0.02
 O2-C35 \\sim O2X-C35X
 with sigma of 0.02
 O2-C34 \\sim O2X-C34X
 with sigma of 0.02
 C44-C43 \\sim C44X-C43X
 with sigma of 0.02
 C33-C34 \\sim C33X-C34X
 with sigma of 0.02
 C39-C40 \\sim C39X-C40X
 with sigma of 0.02
 C35-C36 \\sim C35X-C36X
 with sigma of 0.02
 C37-C38 \\sim C37X-C38X
 with sigma of 0.02
 C42-C41 \\sim C42X-C41X
 with sigma of 0.02
 O4-C37 \\sim O4X-C37X
 with sigma of 0.04
 O4-C40 \\sim O4X-C40X
 with sigma of 0.04
 O6-C44 \\sim O6X-C44X
 with sigma of 0.04
 O6-C41 \\sim O6X-C41X
 with sigma of 0.04
 O3-C35 \\sim O3X-C35X
 with sigma of 0.04
 O3-C38 \\sim O3X-C38X
 with sigma of 0.04
 O5-C39 \\sim O5X-C39X
 with sigma of 0.04
 O5-C42 \\sim O5X-C42X
 with sigma of 0.04
 O1-C43 \\sim O1X-C43X
 with sigma of 0.04
 O1-C34 \\sim O1X-C34X
 with sigma of 0.04
 O2-C33 \\sim O2X-C33X
 with sigma of 0.04
 O2-C36 \\sim O2X-C36X
 with sigma of 0.04
 C44-C33 \\sim C44X-C33X
 with sigma of 0.04
 C43-C42 \\sim C43X-C42X
 with sigma of 0.04
 C39-C38 \\sim C39X-C38X
 with sigma of 0.04
 C35-C34 \\sim C35X-C34X
 with sigma of 0.04
 C37-C36 \\sim C37X-C36X
 with sigma of 0.04
 C40-C41 \\sim C40X-C41X
 with sigma of 0.04
 O11-C56 \\sim O10X-C54X
 with sigma of 0.02
 O11-C57 \\sim O10X-C55X
 with sigma of 0.02
 O13-C60 \\sim O12X-C58X
 with sigma of 0.02
 O13-C61 \\sim O12X-C59X
 with sigma of 0.02
 O10-C55 \\sim O9X-C53X
 with sigma of 0.02
 O10-C54 \\sim O9X-C64X
 with sigma of 0.02
 O12-C58 \\sim O11X-C56X
 with sigma of 0.02
 O12-C59 \\sim O11X-C57X
 with sigma of 0.02
 O14-C62 \\sim O13X-C60X
 with sigma of 0.02
 O14-C63 \\sim O13X-C61X
 with sigma of 0.02
 C62-C61 \\sim C60X-C59X
 with sigma of 0.02
 O9-C64 \\sim O14X-C62X
 with sigma of 0.02
 O9-C53 \\sim O14X-C63X
 with sigma of 0.02
 C56-C55 \\sim C54X-C53X
 with sigma of 0.02
 C58-C57 \\sim C56X-C55X
 with sigma of 0.02
 C59-C60 \\sim C57X-C58X
 with sigma of 0.02
 C64-C63 \\sim C62X-C61X
 with sigma of 0.02
 C54-C53 \\sim C64X-C63X
 with sigma of 0.02
 O11-C58 \\sim O10X-C56X
 with sigma of 0.04
 O11-C55 \\sim O10X-C53X
 with sigma of 0.04
 O13-C62 \\sim O12X-C60X
 with sigma of 0.04
 O13-C59 \\sim O12X-C57X
 with sigma of 0.04
 O10-C56 \\sim O9X-C54X
 with sigma of 0.04
 O10-C53 \\sim O9X-C63X
 with sigma of 0.04
 O12-C57 \\sim O11X-C55X
 with sigma of 0.04
 O12-C60 \\sim O11X-C58X
 with sigma of 0.04
 O14-C64 \\sim O13X-C62X
 with sigma of 0.04
 O14-C61 \\sim O13X-C59X
 with sigma of 0.04
 C62-C63 \\sim C60X-C61X
 with sigma of 0.04
 O9-C63 \\sim O14X-C61X
 with sigma of 0.04
 O9-C54 \\sim O14X-C64X
 with sigma of 0.04
 C56-C57 \\sim C54X-C55X
 with sigma of 0.04
 C58-C59 \\sim C56X-C57X
 with sigma of 0.04
 C55-C54 \\sim C53X-C64X
 with sigma of 0.04
 C64-C53 \\sim C62X-C63X
 with sigma of 0.04
 C60-C61 \\sim C58X-C59X
 with sigma of 0.04
 C28-C27 \\sim C28X-C27X
 with sigma of 0.02
 C28-C31 \\sim C28X-C31X
 with sigma of 0.02
 C28-C29 \\sim C28X-C29X
 with sigma of 0.02
 C27-C26 \\sim C27X-C26X
 with sigma of 0.02
 C3-C4 \\sim C3X-C4X
 with sigma of 0.02
 C3-C32 \\sim C3X-C32X
 with sigma of 0.02
 C3-C2 \\sim C3X-C2X
 with sigma of 0.02
 C4-C5 \\sim C4X-C5X
 with sigma of 0.02
 C31-C32 \\sim C31X-C32X
 with sigma of 0.02
 C14-C13 \\sim C14X-C13X
 with sigma of 0.02
 C14-C9 \\sim C14X-C9X
 with sigma of 0.02
 C15-C12 \\sim C15X-C12X
 with sigma of 0.02
 C15-C16 \\sim C15X-C16X
 with sigma of 0.02
 C29-C30 \\sim C29X-C30X
 with sigma of 0.02
 C30-C25 \\sim C30X-C25X
 with sigma of 0.02
 C25-C26 \\sim C25X-C26X
 with sigma of 0.02
 C25-C24 \\sim C25X-C24X
 with sigma of 0.02
 C2-C1 \\sim C2X-C1X
 with sigma of 0.02
 C10-C11 \\sim C10X-C11X
 with sigma of 0.02
 C10-C9 \\sim C10X-C9X
 with sigma of 0.02
 C5-C6 \\sim C5X-C6X
 with sigma of 0.02
 C8-C7 \\sim C8X-C7X
 with sigma of 0.02
 C8-C9 \\sim C8X-C9X
 with sigma of 0.02
 C18-C19 \\sim C18X-C19X
 with sigma of 0.02
 C18-C17 \\sim C18X-C17X
 with sigma of 0.02
 C7-C6 \\sim C7X-C6X
 with sigma of 0.02
 C11-C12 \\sim C11X-C12X
 with sigma of 0.02
 C22-C17 \\sim C22X-C17X
 with sigma of 0.02
 C22-C21 \\sim C22X-C21X
 with sigma of 0.02
 C20-C19 \\sim C20X-C19X
 with sigma of 0.02
 C20-C23 \\sim C20X-C23X
 with sigma of 0.02
 C20-C21 \\sim C20X-C21X
 with sigma of 0.02
 C24-C23 \\sim C24X-C23X
 with sigma of 0.02
 C1-C6 \\sim C1X-C6X
 with sigma of 0.02
 C17-C16 \\sim C17X-C16X
 with sigma of 0.02
 C13-C12 \\sim C13X-C12X
 with sigma of 0.02
 C28-C32 \\sim C28X-C32X
 with sigma of 0.04
 C28-C30 \\sim C28X-C30X
 with sigma of 0.04
 C28-C26 \\sim C28X-C26X
 with sigma of 0.04
 C27-C31 \\sim C27X-C31X
 with sigma of 0.04
 C27-C29 \\sim C27X-C29X
 with sigma of 0.04
 C27-C25 \\sim C27X-C25X
 with sigma of 0.04
 C3-C31 \\sim C3X-C31X
 with sigma of 0.04
 C3-C5 \\sim C3X-C5X
 with sigma of 0.04
 C3-C1 \\sim C3X-C1X
 with sigma of 0.04
 C4-C32 \\sim C4X-C32X
 with sigma of 0.04
 C4-C2 \\sim C4X-C2X
 with sigma of 0.04
 C4-C6 \\sim C4X-C6X
 with sigma of 0.04
 C31-C29 \\sim C31X-C29X
 with sigma of 0.04
 C14-C10 \\sim C14X-C10X
 with sigma of 0.04
 C14-C8 \\sim C14X-C8X
 with sigma of 0.04
 C14-C12 \\sim C14X-C12X
 with sigma of 0.04
 C15-C11 \\sim C15X-C11X
 with sigma of 0.04
 C15-C17 \\sim C15X-C17X
 with sigma of 0.04
 C15-C13 \\sim C15X-C13X
 with sigma of 0.04
 C32-C2 \\sim C32X-C2X
 with sigma of 0.04
 C29-C25 \\sim C29X-C25X
 with sigma of 0.04
 C30-C26 \\sim C30X-C26X
 with sigma of 0.04
 C30-C24 \\sim C30X-C24X
 with sigma of 0.04
 C25-C23 \\sim C25X-C23X
 with sigma of 0.04
 C2-C6 \\sim C2X-C6X
 with sigma of 0.04
 C26-C24 \\sim C26X-C24X
 with sigma of 0.04
 C10-C8 \\sim C10X-C8X
 with sigma of 0.04
 C10-C12 \\sim C10X-C12X
 with sigma of 0.04
 C5-C7 \\sim C5X-C7X
 with sigma of 0.04
 C5-C1 \\sim C5X-C1X
 with sigma of 0.04
 C8-C6 \\sim C8X-C6X
 with sigma of 0.04
 C18-C22 \\sim C18X-C22X
 with sigma of 0.04
 C18-C20 \\sim C18X-C20X
 with sigma of 0.04
 C18-C16 \\sim C18X-C16X
 with sigma of 0.04
 C7-C1 \\sim C7X-C1X
 with sigma of 0.04
 C7-C9 \\sim C7X-C9X
 with sigma of 0.04
 C11-C13 \\sim C11X-C13X
 with sigma of 0.04
 C11-C9 \\sim C11X-C9X
 with sigma of 0.04
 C22-C20 \\sim C22X-C20X
 with sigma of 0.04
 C22-C16 \\sim C22X-C16X
 with sigma of 0.04
 C20-C24 \\sim C20X-C24X
 with sigma of 0.04
 C19-C23 \\sim C19X-C23X
 with sigma of 0.04
 C19-C17 \\sim C19X-C17X
 with sigma of 0.04
 C19-C21 \\sim C19X-C21X
 with sigma of 0.04
 C23-C21 \\sim C23X-C21X
 with sigma of 0.04
 C17-C21 \\sim C17X-C21X
 with sigma of 0.04
 C13-C9 \\sim C13X-C9X
 with sigma of 0.04
 C12-C16 \\sim C12X-C16X
 with sigma of 0.04
 O15-C68 \\sim O15X-C68X
 with sigma of 0.02
 O15-C65 \\sim O15X-C65X
 with sigma of 0.02
 C67-C68 \\sim C67X-C68X
 with sigma of 0.02
 C67-C66 \\sim C67X-C66X
 with sigma of 0.02
 C66-C65 \\sim C66X-C65X
 with sigma of 0.02
 O15-C67 \\sim O15X-C67X
 with sigma of 0.04
 O15-C66 \\sim O15X-C66X
 with sigma of 0.04
 C67-C65 \\sim C67X-C65X
 with sigma of 0.04
 C68-C66 \\sim C68X-C66X
 with sigma of 0.04
 C68-C65 \\sim C68X-C65X
 with sigma of 0.04
 O16-C69 \\sim O16X-C69X
 with sigma of 0.02
 O16-C72 \\sim O16X-C72X
 with sigma of 0.02
 C69-C70 \\sim C69X-C70X
 with sigma of 0.02
 C70-C71 \\sim C70X-C71X
 with sigma of 0.02
 C71-C72 \\sim C71X-C72X
 with sigma of 0.02
 O16-C70 \\sim O16X-C70X
 with sigma of 0.04
 O16-C71 \\sim O16X-C71X
 with sigma of 0.04
 C69-C71 \\sim C69X-C71X
 with sigma of 0.04
 C69-C72 \\sim C69X-C72X
 with sigma of 0.04
 C70-C72 \\sim C70X-C72X
 with sigma of 0.04
 O7-C48 \\sim O7X-C45X
 with sigma of 0.02
 O7-C45 \\sim O7X-C48X
 with sigma of 0.02
 C46-C47 \\sim C47X-C46X
 with sigma of 0.02
 C46-C45 \\sim C47X-C48X
 with sigma of 0.02
 C48-C47 \\sim C45X-C46X
 with sigma of 0.02
 O7-C46 \\sim O7X-C47X
 with sigma of 0.04
 O7-C47 \\sim O7X-C46X
 with sigma of 0.04
 C46-C48 \\sim C47X-C45X
 with sigma of 0.04
 C48-C45 \\sim C45X-C48X
 with sigma of 0.04
 C47-C45 \\sim C46X-C48X
 with sigma of 0.04
 O8-C49 \\sim O8X-C49X
 with sigma of 0.02
 O8-C52 \\sim O8X-C52X
 with sigma of 0.02
 C51-C52 \\sim C51X-C52X
 with sigma of 0.02
 C51-C50 \\sim C51X-C50X
 with sigma of 0.02
 C49-C50 \\sim C49X-C50X
 with sigma of 0.02
 O8-C51 \\sim O8X-C51X
 with sigma of 0.04
 O8-C50 \\sim O8X-C50X
 with sigma of 0.04
 C51-C49 \\sim C51X-C49X
 with sigma of 0.04
 C49-C52 \\sim C49X-C52X
 with sigma of 0.04
 C52-C50 \\sim C52X-C50X
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1X \\sim O2 \\sim O2X \\sim O3 \\sim O3X \\sim O4 \\sim O4X \\sim O5
\\sim O5X \\sim O6 \\sim O6X \\sim C35 \\sim C33 \\sim C34 \\sim C37 \\sim C36
\\sim C38 \\sim C34X \\sim C35X \\sim C36X \\sim C37X \\sim C38X \\sim C33X
\\sim C43X \\sim C44 \\sim C44X \\sim C39 \\sim C39X \\sim C40 \\sim C40X \\sim
C41 \\sim C41X \\sim C42 \\sim C42X \\sim C43: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O10X \\sim O14X \\sim O12X \\sim O9X \\sim O11X \\sim O13X \\sim O9 \\sim O10
\\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim C61X \\sim C62X \\sim C63X \\sim
C64X \\sim C60X \\sim C62 \\sim C63 \\sim C64 \\sim C53 \\sim C53X \\sim C54
\\sim C54X \\sim C55 \\sim C55X \\sim C56 \\sim C56X \\sim C57 \\sim C57X \\sim
C58 \\sim C58X \\sim C59 \\sim C59X \\sim C60 \\sim C61: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C2 \\sim C18 \\sim C10 \\sim C6 \\sim C14 \\sim C26 \\sim C30 \\sim
C1 \\sim C3 \\sim C4 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C12
\\sim C13 \\sim C15 \\sim C16 \\sim C17 \\sim C19 \\sim C20 \\sim C21 \\sim C23
\\sim C24 \\sim C25 \\sim C27 \\sim C28 \\sim C29 \\sim C31 \\sim C32 \\sim C4X
\\sim C8X \\sim C12X \\sim C16X \\sim C20X \\sim C24X \\sim C28X \\sim C32X
\\sim C6X \\sim C2X \\sim C10X \\sim C14X \\sim C18X \\sim C22X \\sim C26X
\\sim C30X \\sim C1X \\sim C3X \\sim C5X \\sim C7X \\sim C9X \\sim C11X \\sim
C13X \\sim C15X \\sim C17X \\sim C19X \\sim C21X \\sim C23X \\sim C25X \\sim
C27X \\sim C29X \\sim C31X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O15 \\sim O15X \\sim C65X \\sim C66X \\sim C67X \\sim C68X \\sim C65 \\sim C66
\\sim C67 \\sim C68: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O16 \\sim O16X \\sim C70X \\sim C72X \\sim C69X \\sim C71X \\sim C69 \\sim C70
\\sim C71 \\sim C72: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O7 \\sim O7X \\sim C45 \\sim C45X \\sim C46 \\sim C46X \\sim C47 \\sim C47X
\\sim C48 \\sim C48X: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O8 \\sim O8X \\sim C49 \\sim C49X \\sim C50 \\sim C50X \\sim C51 \\sim C51X
\\sim C52 \\sim C52X: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Others
 Sof(O1X)=Sof(O2X)=Sof(O3X)=Sof(O4X)=Sof(O5X)=Sof(O6X)=Sof(C34X)=Sof(H34C)=
 Sof(H34D)=Sof(C35X)=Sof(H35C)=Sof(H35D)=Sof(C36X)=Sof(H36C)=Sof(H36D)=
 Sof(C37X)=Sof(H37C)=Sof(H37D)=Sof(C38X)=Sof(H38C)=Sof(H38D)=Sof(C33X)=
 Sof(H33C)=Sof(H33D)=Sof(C43X)=Sof(H43A)=Sof(H43B)=Sof(C44X)=Sof(H44C)=
 Sof(H44D)=Sof(C39X)=Sof(H39C)=Sof(H39D)=Sof(C40X)=Sof(H40C)=Sof(H40D)=
 Sof(C41X)=Sof(H41C)=Sof(H41D)=Sof(C42X)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43C)=
 Sof(H43D)=FVAR(1)
 Sof(O10X)=Sof(O14X)=Sof(O12X)=Sof(O9X)=Sof(O11X)=Sof(O13X)=Sof(C61X)=
 Sof(H61A)=Sof(H61B)=Sof(C62X)=Sof(H62A)=Sof(H62B)=Sof(C63X)=Sof(H63A)=
 Sof(H63B)=Sof(C64X)=Sof(H64A)=Sof(H64B)=Sof(C60X)=Sof(H60A)=Sof(H60B)=
 Sof(C53X)=Sof(H53C)=Sof(H53D)=Sof(C54X)=Sof(H54C)=Sof(H54D)=Sof(C55X)=
 Sof(H55C)=Sof(H55D)=Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C57X)=Sof(H57C)=
 Sof(H57D)=Sof(C58X)=Sof(H58C)=Sof(H58D)=Sof(C59X)=Sof(H59C)=Sof(H59D)=1-FVAR(2)
 Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=Sof(C62)=Sof(H62C)=
 Sof(H62D)=Sof(C63)=Sof(H63C)=Sof(H63D)=Sof(C64)=Sof(H64C)=Sof(H64D)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60C)=Sof(H60D)=Sof(C61)=
 Sof(H61C)=Sof(H61D)=FVAR(2)
 Sof(C4X)=Sof(H4X)=Sof(C8X)=Sof(H8X)=Sof(C12X)=Sof(C16X)=Sof(H16X)=Sof(C20X)=
 Sof(C24X)=Sof(H24X)=Sof(C28X)=Sof(C32X)=Sof(H32X)=Sof(C6X)=Sof(C2X)=Sof(H2X)=
 Sof(C10X)=Sof(H10X)=Sof(C14X)=Sof(H14X)=Sof(C18X)=Sof(H18X)=Sof(C22X)=
 Sof(H22X)=Sof(C26X)=Sof(H26X)=Sof(C30X)=Sof(H30X)=Sof(C1X)=Sof(H1X)=Sof(C3X)=
 Sof(C5X)=Sof(H5X)=Sof(C7X)=Sof(H7X)=Sof(C9X)=Sof(C11X)=Sof(H11X)=Sof(C13X)=
 Sof(H13X)=Sof(C15X)=Sof(H15X)=Sof(C17X)=Sof(C19X)=Sof(H19X)=Sof(C21X)=
 Sof(H21X)=Sof(C23X)=Sof(H23X)=Sof(C25X)=Sof(C27X)=Sof(H27X)=Sof(C29X)=
 Sof(H29X)=Sof(C31X)=Sof(H31X)=1-FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C2)=Sof(H2)=Sof(C18)=Sof(H18)=Sof(C10)=Sof(H10)=Sof(C6)=
 Sof(C14)=Sof(H14)=Sof(C26)=Sof(H26)=Sof(C30)=Sof(H30)=Sof(C1)=Sof(H1)=Sof(C3)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=
 Sof(H29)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(3)
 Sof(O15X)=Sof(C65X)=Sof(H65A)=Sof(H65B)=Sof(C66X)=Sof(H66A)=Sof(H66B)=
 Sof(C67X)=Sof(H67A)=Sof(H67B)=Sof(C68X)=Sof(H68A)=Sof(H68B)=1-FVAR(4)
 Sof(O15)=Sof(C65)=Sof(H65C)=Sof(H65D)=Sof(C66)=Sof(H66C)=Sof(H66D)=Sof(C67)=
 Sof(H67C)=Sof(H67D)=Sof(C68)=Sof(H68C)=Sof(H68D)=FVAR(4)
 Sof(O16X)=Sof(C70X)=Sof(H70A)=Sof(H70B)=Sof(C72X)=Sof(H72A)=Sof(H72B)=
 Sof(C69X)=Sof(H69A)=Sof(H69B)=Sof(C71X)=Sof(H71A)=Sof(H71B)=1-FVAR(5)
 Sof(O16)=Sof(C69)=Sof(H69C)=Sof(H69D)=Sof(C70)=Sof(H70C)=Sof(H70D)=Sof(C71)=
 Sof(H71C)=Sof(H71D)=Sof(C72)=Sof(H72C)=Sof(H72D)=FVAR(5)
 Sof(O7X)=Sof(C45X)=Sof(H45C)=Sof(H45D)=Sof(C46X)=Sof(H46C)=Sof(H46D)=
 Sof(C47X)=Sof(H47C)=Sof(H47D)=Sof(C48X)=Sof(H48C)=Sof(H48D)=1-FVAR(6)
 Sof(O7)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(6)
 Sof(O8X)=Sof(C49X)=Sof(H49C)=Sof(H49D)=Sof(C50X)=Sof(H50C)=Sof(H50D)=
 Sof(C51X)=Sof(H51C)=Sof(H51D)=Sof(C52X)=Sof(H52C)=Sof(H52D)=1-FVAR(7)
 Sof(O8)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C36(H36A,
 H36B), C38(H38A,H38B), C34X(H34C,H34D), C35X(H35C,H35D), C36X(H36C,H36D),
 C37X(H37C,H37D), C38X(H38C,H38D), C33X(H33C,H33D), C43X(H43A,H43B), C44(H44A,
 H44B), C44X(H44C,H44D), C45(H45A,H45B), C45X(H45C,H45D), C46(H46A,H46B),
 C46X(H46C,H46D), C47(H47A,H47B), C47X(H47C,H47D), C48(H48A,H48B), C48X(H48C,
 H48D), C49(H49A,H49B), C49X(H49C,H49D), C50(H50A,H50B), C50X(H50C,H50D),
 C51(H51A,H51B), C51X(H51C,H51D), C52(H52A,H52B), C52X(H52C,H52D), C39(H39A,
 H39B), C39X(H39C,H39D), C40(H40A,H40B), C40X(H40C,H40D), C41(H41A,H41B),
 C41X(H41C,H41D), C42(H42A,H42B), C42X(H42C,H42D), C43(H43C,H43D), C70X(H70A,
 H70B), C72X(H72A,H72B), C69X(H69A,H69B), C71X(H71A,H71B), C61X(H61A,H61B),
 C62X(H62A,H62B), C63X(H63A,H63B), C64X(H64A,H64B), C65X(H65A,H65B), C66X(H66A,
 H66B), C67X(H67A,H67B), C68X(H68A,H68B), C60X(H60A,H60B), C62(H62C,H62D),
 C63(H63C,H63D), C64(H64C,H64D), C65(H65C,H65D), C66(H66C,H66D), C67(H67C,H67D),
  C68(H68C,H68D), C69(H69C,H69D), C70(H70C,H70D), C71(H71C,H71D), C72(H72C,
 H72D), C53(H53A,H53B), C53X(H53C,H53D), C54(H54A,H54B), C54X(H54C,H54D),
 C55(H55A,H55B), C55X(H55C,H55D), C56(H56A,H56B), C56X(H56C,H56D), C57(H57A,
 H57B), C57X(H57C,H57D), C58(H58A,H58B), C58X(H58C,H58D), C59(H59A,H59B),
 C59X(H59C,H59D), C60(H60C,H60D), C61(H61C,H61D)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C2(H2), C18(H18), C10(H10), C14(H14), C26(H26), C30(H30), C1(H1),
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19), C21(H21), C23(H23), C24(H24), C27(H27), C29(H29), C31(H31), C32(H32),
  C4X(H4X), C8X(H8X), C16X(H16X), C24X(H24X), C32X(H32X), C2X(H2X), C10X(H10X),
 C14X(H14X), C18X(H18X), C22X(H22X), C26X(H26X), C30X(H30X), C1X(H1X), C5X(H5X),
  C7X(H7X), C11X(H11X), C13X(H13X), C15X(H15X), C19X(H19X), C21X(H21X),
 C23X(H23X), C27X(H27X), C29X(H29X), C31X(H31X)
;
_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 0.17295(11) 0.27478(8) 0.14173(5) 0.0723(4) Uani 1 1 d . . . . .
O1 O 0.0539(3) 0.17081(19) 0.15524(16) 0.0618(7) Uani 0.664(2) 1 d D U P A 1
O1X O -0.0174(6) 0.2015(4) 0.1856(3) 0.0482(12) Uani 0.336(2) 1 d D U P A 2
O2 O 0.2885(3) 0.1247(2) 0.09407(16) 0.0656(8) Uani 0.664(2) 1 d D U P A 1
O2X O 0.1949(6) 0.1003(4) 0.1152(3) 0.0642(15) Uani 0.336(2) 1 d D U P A 2
O3 O 0.3987(3) 0.2576(2) 0.08146(17) 0.0625(8) Uani 0.664(2) 1 d D U P A 1
O3X O 0.3529(6) 0.1868(4) 0.0502(4) 0.0728(15) Uani 0.336(2) 1 d D U P A 2
O4 O 0.2668(6) 0.4133(5) 0.1423(3) 0.0786(15) Uani 0.664(2) 1 d D U P A 1
O4X O 0.3192(7) 0.3316(4) 0.1271(4) 0.0843(16) Uani 0.336(2) 1 d D U P A 2
O5 O 0.0220(4) 0.4506(2) 0.16582(18) 0.0675(9) Uani 0.664(2) 1 d D U P A 1
O5X O 0.0883(10) 0.4430(6) 0.1545(5) 0.093(2) Uani 0.336(2) 1 d D U P A 2
O6 O -0.0302(3) 0.3110(3) 0.25049(18) 0.0657(9) Uani 0.664(2) 1 d D U P A 1
O6X O -0.0286(8) 0.3456(5) 0.2671(4) 0.0718(18) Uani 0.336(2) 1 d D U P A 2
O7 O 0.1387(5) 0.3110(5) 0.0333(3) 0.0929(18) Uani 0.691(5) 1 d D U P A 1
O7X O 0.0989(13) 0.3057(11) 0.0398(7) 0.079(2) Uani 0.309(5) 1 d D U P A 2
O8 O 0.2526(4) 0.2359(4) 0.2387(2) 0.0633(11) Uani 0.689(11) 1 d D U P A 1
O8X O 0.2413(11) 0.2038(8) 0.2374(6) 0.070(2) Uani 0.311(11) 1 d D U P A 2
C35 C 0.3921(6) 0.1246(5) 0.0425(3) 0.0736(15) Uani 0.664(2) 1 d D U P A 1
H35A H 0.369695 0.154346 0.001876 0.088 Uiso 0.664(2) 1 calc R U P A 1
H35B H 0.438504 0.063899 0.029561 0.088 Uiso 0.664(2) 1 calc R U P A 1
C33 C 0.1142(6) 0.0838(4) 0.1295(4) 0.0700(15) Uani 0.664(2) 1 d D U P A 1
H33A H 0.057959 0.056153 0.115982 0.084 Uiso 0.664(2) 1 calc R U P A 1
H33B H 0.147036 0.048236 0.165186 0.084 Uiso 0.664(2) 1 calc R U P A 1
C34 C 0.2100(5) 0.0872(4) 0.0709(3) 0.0771(12) Uani 0.664(2) 1 d D U P A 1
H34A H 0.251141 0.027678 0.052236 0.092 Uiso 0.664(2) 1 calc R U P A 1
H34B H 0.178206 0.123156 0.035097 0.092 Uiso 0.664(2) 1 calc R U P A 1
C37 C 0.4525(4) 0.3088(3) 0.1150(2) 0.0567(10) Uani 0.664(2) 1 d D U P A 1
H37A H 0.536704 0.300235 0.092376 0.068 Uiso 0.664(2) 1 calc R U P A 1
H37B H 0.447217 0.291873 0.162784 0.068 Uiso 0.664(2) 1 calc R U P A 1
C36 C 0.4628(4) 0.1718(3) 0.0712(2) 0.0618(10) Uani 0.664(2) 1 d D U P A 1
H36A H 0.477926 0.145688 0.114430 0.074 Uiso 0.664(2) 1 calc R U P A 1
H36B H 0.539613 0.167798 0.039378 0.074 Uiso 0.664(2) 1 calc R U P A 1
C38 C 0.3858(4) 0.4009(3) 0.1103(2) 0.0593(9) Uani 0.664(2) 1 d D U P A 1
H38A H 0.420243 0.439663 0.131843 0.071 Uiso 0.664(2) 1 calc R U P A 1
H38B H 0.392295 0.416785 0.062240 0.071 Uiso 0.664(2) 1 calc R U P A 1
C34X C 0.0887(11) 0.0733(10) 0.1167(7) 0.067(2) Uani 0.336(2) 1 d D U P A 2
H34C H 0.106399 0.008902 0.113983 0.080 Uiso 0.336(2) 1 calc R U P A 2
H34D H 0.053429 0.098219 0.078412 0.080 Uiso 0.336(2) 1 calc R U P A 2
C35X C 0.2889(10) 0.0630(7) 0.0574(6) 0.085(2) Uani 0.336(2) 1 d D U P A 2
H35C H 0.312287 -0.001366 0.060480 0.102 Uiso 0.336(2) 1 calc R U P A 2
H35D H 0.261276 0.078233 0.015081 0.102 Uiso 0.336(2) 1 calc R U P A 2
C36X C 0.3876(13) 0.0975(7) 0.0574(9) 0.079(3) Uani 0.336(2) 1 d D U P A 2
H36C H 0.413840 0.083749 0.100270 0.095 Uiso 0.336(2) 1 calc R U P A 2
H36D H 0.454216 0.071076 0.019600 0.095 Uiso 0.336(2) 1 calc R U P A 2
C37X C 0.4425(10) 0.2312(8) 0.0460(6) 0.079(2) Uani 0.336(2) 1 d D U P A 2
H37C H 0.436144 0.276182 0.010873 0.095 Uiso 0.336(2) 1 calc R U P A 2
H37D H 0.521119 0.189228 0.033035 0.095 Uiso 0.336(2) 1 calc R U P A 2
C38X C 0.4307(10) 0.2723(8) 0.1107(6) 0.069(2) Uani 0.336(2) 1 d D U P A 2
H38C H 0.438708 0.227585 0.145911 0.083 Uiso 0.336(2) 1 calc R U P A 2
H38D H 0.493042 0.303159 0.107682 0.083 Uiso 0.336(2) 1 calc R U P A 2
C33X C 0.0072(7) 0.1070(4) 0.1820(4) 0.0518(15) Uani 0.336(2) 1 d D U P A 2
H33C H -0.067451 0.089981 0.186114 0.062 Uiso 0.336(2) 1 calc R U P A 2
H33D H 0.043147 0.080997 0.219816 0.062 Uiso 0.336(2) 1 calc R U P A 2
C43X C -0.1263(9) 0.3281(6) 0.2500(5) 0.0694(19) Uani 0.336(2) 1 d D U P A 2
H43A H -0.138831 0.356468 0.207026 0.083 Uiso 0.336(2) 1 calc R U P A 2
H43B H -0.198021 0.351144 0.285743 0.083 Uiso 0.336(2) 1 calc R U P A 2
C44 C -0.0314(5) 0.1712(3) 0.2133(3) 0.0637(11) Uani 0.664(2) 1 d D U P A 1
H44A H 0.007338 0.144600 0.249994 0.076 Uiso 0.664(2) 1 calc R U P A 1
H44B H -0.082463 0.134651 0.205511 0.076 Uiso 0.664(2) 1 calc R U P A 1
C44X C -0.1032(14) 0.2307(7) 0.2426(7) 0.066(2) Uani 0.336(2) 1 d D U P A 2
H44C H -0.077522 0.201809 0.282730 0.079 Uiso 0.336(2) 1 calc R U P A 2
H44D H -0.176610 0.215792 0.239353 0.079 Uiso 0.336(2) 1 calc R U P A 2
C45 C 0.0221(7) 0.3171(6) 0.0247(3) 0.1103(18) Uani 0.691(5) 1 d D U P A 1
H45A H -0.034140 0.370047 0.048117 0.132 Uiso 0.691(5) 1 calc R U P A 1
H45B H -0.004196 0.265323 0.043680 0.132 Uiso 0.691(5) 1 calc R U P A 1
C45X C 0.0900(13) 0.2488(8) -0.0089(5) 0.085(2) Uani 0.309(5) 1 d D U P A 2
H45C H 0.014220 0.232535 0.003840 0.102 Uiso 0.309(5) 1 calc R U P A 2
H45D H 0.155762 0.195040 -0.014561 0.102 Uiso 0.309(5) 1 calc R U P A 2
C46 C 0.0277(8) 0.3214(6) -0.0496(4) 0.1018(17) Uani 0.691(5) 1 d D U P A 1
H46A H 0.047564 0.262428 -0.070280 0.122 Uiso 0.691(5) 1 calc R U P A 1
H46B H -0.047613 0.356558 -0.059355 0.122 Uiso 0.691(5) 1 calc R U P A 1
C46X C 0.097(2) 0.3024(11) -0.0737(7) 0.112(3) Uani 0.309(5) 1 d D U P A 2
H46C H 0.174428 0.315100 -0.090276 0.135 Uiso 0.309(5) 1 calc R U P A 2
H46D H 0.074119 0.276184 -0.110361 0.135 Uiso 0.309(5) 1 calc R U P A 2
C47 C 0.1249(6) 0.3652(5) -0.0739(3) 0.1020(17) Uani 0.691(5) 1 d D U P A 1
H47A H 0.091794 0.427129 -0.083855 0.122 Uiso 0.691(5) 1 calc R U P A 1
H47B H 0.178320 0.335871 -0.115706 0.122 Uiso 0.691(5) 1 calc R U P A 1
C47X C 0.0017(15) 0.3802(12) -0.0388(7) 0.107(3) Uani 0.309(5) 1 d D U P A 2
H47C H -0.000137 0.433016 -0.066607 0.129 Uiso 0.309(5) 1 calc R U P A 2
H47D H -0.076979 0.368366 -0.029593 0.129 Uiso 0.309(5) 1 calc R U P A 2
C48 C 0.1932(5) 0.3592(4) -0.0176(2) 0.0868(15) Uani 0.691(5) 1 d D U P A 1
H48A H 0.277580 0.328866 -0.034326 0.104 Uiso 0.691(5) 1 calc R U P A 1
H48B H 0.187178 0.418062 -0.000440 0.104 Uiso 0.691(5) 1 calc R U P A 1
C48X C 0.0364(15) 0.3903(9) 0.0229(6) 0.101(2) Uani 0.309(5) 1 d D U P A 2
H48C H 0.087614 0.430860 0.016686 0.121 Uiso 0.309(5) 1 calc R U P A 2
H48D H -0.033988 0.414001 0.059394 0.121 Uiso 0.309(5) 1 calc R U P A 2
C49 C 0.2523(6) 0.2941(4) 0.2904(3) 0.0691(13) Uani 0.689(11) 1 d D U P A 1
H49A H 0.175893 0.308484 0.323824 0.083 Uiso 0.689(11) 1 calc R U P A 1
H49B H 0.270255 0.348639 0.271435 0.083 Uiso 0.689(11) 1 calc R U P A 1
C49X C 0.2550(15) 0.2608(9) 0.2864(8) 0.073(2) Uani 0.311(11) 1 d D U P A 2
H49C H 0.181686 0.281182 0.321664 0.087 Uiso 0.311(11) 1 calc R U P A 2
H49D H 0.280912 0.311621 0.265158 0.087 Uiso 0.311(11) 1 calc R U P A 2
C50 C 0.3533(7) 0.2377(5) 0.3217(3) 0.0865(17) Uani 0.689(11) 1 d D U P A 1
H50A H 0.430687 0.245163 0.296695 0.104 Uiso 0.689(11) 1 calc R U P A 1
H50B H 0.341348 0.254882 0.369627 0.104 Uiso 0.689(11) 1 calc R U P A 1
C50X C 0.3548(13) 0.1952(11) 0.3150(7) 0.073(2) Uani 0.311(11) 1 d D U P A 2
H50C H 0.433430 0.197849 0.288295 0.088 Uiso 0.311(11) 1 calc R U P A 2
H50D H 0.348832 0.210651 0.362612 0.088 Uiso 0.311(11) 1 calc R U P A 2
C51 C 0.3487(5) 0.1459(5) 0.3162(3) 0.0653(15) Uani 0.689(11) 1 d D U P A 1
H51A H 0.306909 0.126266 0.359376 0.078 Uiso 0.689(11) 1 calc R U P A 1
H51B H 0.428850 0.106124 0.302763 0.078 Uiso 0.689(11) 1 calc R U P A 1
C51X C 0.3399(14) 0.1092(10) 0.3105(7) 0.071(3) Uani 0.311(11) 1 d D U P A 2
H51C H 0.299058 0.091447 0.354717 0.085 Uiso 0.311(11) 1 calc R U P A 2
H51D H 0.417056 0.066048 0.295517 0.085 Uiso 0.311(11) 1 calc R U P A 2
C52 C 0.2818(6) 0.1498(4) 0.2626(3) 0.0718(13) Uani 0.689(11) 1 d D U P A 1
H52A H 0.330148 0.109502 0.224791 0.086 Uiso 0.689(11) 1 calc R U P A 1
H52B H 0.208779 0.131229 0.280939 0.086 Uiso 0.689(11) 1 calc R U P A 1
C52X C 0.2674(14) 0.1162(9) 0.2600(7) 0.072(2) Uani 0.311(11) 1 d D U P A 2
H52C H 0.310769 0.075807 0.221385 0.086 Uiso 0.311(11) 1 calc R U P A 2
H52D H 0.193238 0.100052 0.280458 0.086 Uiso 0.311(11) 1 calc R U P A 2
C39 C 0.1989(6) 0.4987(4) 0.1423(4) 0.0684(14) Uani 0.664(2) 1 d D U P A 1
H39A H 0.191898 0.514794 0.095528 0.082 Uiso 0.664(2) 1 calc R U P A 1
H39B H 0.238497 0.538380 0.158442 0.082 Uiso 0.664(2) 1 calc R U P A 1
C39X C 0.2818(15) 0.4144(10) 0.1541(8) 0.054(2) Uani 0.336(2) 1 d D U P A 2
H39C H 0.351178 0.438926 0.144694 0.065 Uiso 0.336(2) 1 calc R U P A 2
H39D H 0.259051 0.409081 0.203735 0.065 Uiso 0.336(2) 1 calc R U P A 2
C40 C 0.0810(4) 0.5097(3) 0.1855(2) 0.0648(11) Uani 0.664(2) 1 d D U P A 1
H40A H 0.087554 0.499158 0.233024 0.078 Uiso 0.664(2) 1 calc R U P A 1
H40B H 0.033769 0.570487 0.182725 0.078 Uiso 0.664(2) 1 calc R U P A 1
C40X C 0.1897(13) 0.4769(9) 0.1351(9) 0.077(3) Uani 0.336(2) 1 d D U P A 2
H40C H 0.208171 0.485714 0.085703 0.092 Uiso 0.336(2) 1 calc R U P A 2
H40D H 0.175810 0.533423 0.158506 0.092 Uiso 0.336(2) 1 calc R U P A 2
C41 C -0.0901(5) 0.4573(3) 0.2053(2) 0.0763(13) Uani 0.664(2) 1 d D U P A 1
H41A H -0.139118 0.441143 0.177338 0.092 Uiso 0.664(2) 1 calc R U P A 1
H41B H -0.126685 0.518808 0.220486 0.092 Uiso 0.664(2) 1 calc R U P A 1
C41X C -0.0017(11) 0.4806(7) 0.2067(6) 0.083(2) Uani 0.336(2) 1 d D U P A 2
H41C H -0.074067 0.496191 0.188680 0.099 Uiso 0.336(2) 1 calc R U P A 2
H41D H 0.012939 0.536390 0.217601 0.099 Uiso 0.336(2) 1 calc R U P A 2
C42 C -0.0905(5) 0.4002(4) 0.2662(3) 0.0786(13) Uani 0.664(2) 1 d D U P A 1
H42A H -0.053225 0.422776 0.297872 0.094 Uiso 0.664(2) 1 calc R U P A 1
H42B H -0.173287 0.403933 0.289516 0.094 Uiso 0.664(2) 1 calc R U P A 1
C42X C -0.0317(11) 0.4379(6) 0.2718(5) 0.083(2) Uani 0.336(2) 1 d D U P A 2
H42C H 0.023910 0.443249 0.299560 0.099 Uiso 0.336(2) 1 calc R U P A 2
H42D H -0.111825 0.469930 0.295923 0.099 Uiso 0.336(2) 1 calc R U P A 2
C43 C -0.1057(6) 0.2596(4) 0.2352(4) 0.0650(15) Uani 0.664(2) 1 d D U P A 1
H43C H -0.144685 0.287410 0.198952 0.078 Uiso 0.664(2) 1 calc R U P A 1
H43D H -0.167583 0.256227 0.275890 0.078 Uiso 0.664(2) 1 calc R U P A 1
Na2 Na 0.10026(13) 0.74577(8) 0.39938(7) 0.0763(4) Uani 1 1 d . . . . .
O10X O 0.1678(8) 0.5852(5) 0.3228(4) 0.0883(18) Uani 0.333(2) 1 d D U P B 2
O14X O 0.0186(7) 0.8893(4) 0.3336(3) 0.0625(14) Uani 0.333(2) 1 d D U P B 2
O12X O 0.0739(7) 0.7512(5) 0.5267(4) 0.0784(15) Uani 0.333(2) 1 d D U P B 2
O15 O -0.0598(5) 0.7030(4) 0.3938(3) 0.0951(14) Uani 0.677(7) 1 d D U P B 1
O9X O 0.1892(8) 0.7453(5) 0.2668(3) 0.0905(18) Uani 0.333(2) 1 d D U P B 2
O11X O 0.1797(7) 0.5967(5) 0.4610(4) 0.0785(16) Uani 0.333(2) 1 d D U P B 2
O13X O -0.0241(5) 0.9017(4) 0.4722(3) 0.0602(13) Uani 0.333(2) 1 d D U P B 2
O16 O 0.2593(5) 0.7849(4) 0.4183(3) 0.0672(12) Uani 0.657(9) 1 d D U P B 1
O16X O 0.2740(10) 0.7926(8) 0.3935(6) 0.075(2) Uani 0.343(9) 1 d D U P B 2
O9 O 0.1500(4) 0.8099(2) 0.26907(19) 0.0928(11) Uani 0.667(2) 1 d D U P B 1
O10 O 0.2167(4) 0.6309(2) 0.28156(18) 0.0772(10) Uani 0.667(2) 1 d D U P B 1
O11 O 0.2220(3) 0.5851(2) 0.41304(16) 0.0650(8) Uani 0.667(2) 1 d D U P B 1
O12 O 0.0870(3) 0.6821(2) 0.52562(15) 0.0691(9) Uani 0.667(2) 1 d D U P B 1
O13 O -0.0288(3) 0.8524(2) 0.5034(2) 0.0768(10) Uani 0.667(2) 1 d D U P B 1
O14 O -0.0297(4) 0.8989(2) 0.3743(2) 0.0775(10) Uani 0.667(2) 1 d D U P B 1
O15X O -0.1053(10) 0.7252(6) 0.4246(6) 0.084(2) Uani 0.323(7) 1 d D U P B 2
C70X C 0.3522(15) 0.9126(9) 0.4002(8) 0.075(3) Uani 0.343(9) 1 d D U P B 2
H70A H 0.379826 0.944960 0.431086 0.090 Uiso 0.343(9) 1 calc R U P B 2
H70B H 0.316660 0.953565 0.368005 0.090 Uiso 0.343(9) 1 calc R U P B 2
C72X C 0.3919(10) 0.7679(8) 0.3523(7) 0.085(3) Uani 0.343(9) 1 d D U P B 2
H72A H 0.389572 0.764866 0.304052 0.102 Uiso 0.343(9) 1 calc R U P B 2
H72B H 0.435018 0.709831 0.365369 0.102 Uiso 0.343(9) 1 calc R U P B 2
C69X C 0.268(3) 0.8632(16) 0.4384(15) 0.074(3) Uani 0.343(9) 1 d D U P B 2
H69A H 0.291277 0.839830 0.480560 0.088 Uiso 0.343(9) 1 calc R U P B 2
H69B H 0.186657 0.901786 0.450136 0.088 Uiso 0.343(9) 1 calc R U P B 2
C71X C 0.4522(13) 0.8364(9) 0.3634(8) 0.077(3) Uani 0.343(9) 1 d D U P B 2
H71A H 0.493165 0.855408 0.319782 0.092 Uiso 0.343(9) 1 calc R U P B 2
H71B H 0.510504 0.813518 0.391468 0.092 Uiso 0.343(9) 1 calc R U P B 2
C61X C -0.1083(16) 0.9426(12) 0.4371(8) 0.066(2) Uani 0.333(2) 1 d D U P B 2
H61A H -0.161915 0.995274 0.462356 0.079 Uiso 0.333(2) 1 calc R U P B 2
H61B H -0.155750 0.902722 0.430431 0.079 Uiso 0.333(2) 1 calc R U P B 2
C62X C -0.0449(9) 0.9668(5) 0.3717(5) 0.0667(18) Uani 0.333(2) 1 d D U P B 2
H62A H -0.101502 1.003927 0.347177 0.080 Uiso 0.333(2) 1 calc R U P B 2
H62B H 0.010283 1.000320 0.378749 0.080 Uiso 0.333(2) 1 calc R U P B 2
C63X C 0.0427(11) 0.8795(7) 0.2608(6) 0.072(2) Uani 0.333(2) 1 d D U P B 2
H63A H -0.031097 0.875317 0.249100 0.086 Uiso 0.333(2) 1 calc R U P B 2
H63B H 0.058933 0.934329 0.241312 0.086 Uiso 0.333(2) 1 calc R U P B 2
C64X C 0.1293(13) 0.8137(7) 0.2284(6) 0.101(2) Uani 0.333(2) 1 d D U P B 2
H64A H 0.189789 0.839409 0.199827 0.121 Uiso 0.333(2) 1 calc R U P B 2
H64B H 0.096159 0.785890 0.197422 0.121 Uiso 0.333(2) 1 calc R U P B 2
C65X C -0.1435(17) 0.6612(10) 0.4648(8) 0.098(3) Uani 0.323(7) 1 d D U P B 2
H65A H -0.214749 0.687410 0.499976 0.117 Uiso 0.323(7) 1 calc R U P B 2
H65B H -0.081011 0.627362 0.487023 0.117 Uiso 0.323(7) 1 calc R U P B 2
C66X C -0.1701(17) 0.6056(10) 0.4179(9) 0.097(3) Uani 0.323(7) 1 d D U P B 2
H66A H -0.242585 0.587726 0.439059 0.116 Uiso 0.323(7) 1 calc R U P B 2
H66B H -0.104173 0.552376 0.405793 0.116 Uiso 0.323(7) 1 calc R U P B 2
C67X C -0.1870(16) 0.6575(9) 0.3563(9) 0.094(2) Uani 0.323(7) 1 d D U P B 2
H67A H -0.126506 0.630967 0.315823 0.113 Uiso 0.323(7) 1 calc R U P B 2
H67B H -0.266433 0.663201 0.347897 0.113 Uiso 0.323(7) 1 calc R U P B 2
C68X C -0.1735(13) 0.7408(7) 0.3741(7) 0.085(2) Uani 0.323(7) 1 d D U P B 2
H68A H -0.132575 0.766909 0.333851 0.102 Uiso 0.323(7) 1 calc R U P B 2
H68B H -0.251644 0.781453 0.391829 0.102 Uiso 0.323(7) 1 calc R U P B 2
C60X C -0.0818(10) 0.8802(7) 0.5338(5) 0.0688(18) Uani 0.333(2) 1 d D U P B 2
H60A H -0.080465 0.925230 0.565637 0.083 Uiso 0.333(2) 1 calc R U P B 2
H60B H -0.165142 0.891054 0.530557 0.083 Uiso 0.333(2) 1 calc R U P B 2
C62 C -0.1017(8) 0.9573(5) 0.4278(4) 0.0700(18) Uani 0.667(2) 1 d D U P B 1
H62C H -0.172335 0.993916 0.413733 0.084 Uiso 0.667(2) 1 calc R U P B 1
H62D H -0.057128 0.995992 0.440272 0.084 Uiso 0.667(2) 1 calc R U P B 1
C63 C 0.0084(6) 0.9443(3) 0.3179(3) 0.0840(13) Uani 0.667(2) 1 d D U P B 1
H63C H 0.046690 0.986541 0.331745 0.101 Uiso 0.667(2) 1 calc R U P B 1
H63D H -0.061738 0.978302 0.301970 0.101 Uiso 0.667(2) 1 calc R U P B 1
C64 C 0.0876(8) 0.8935(5) 0.2631(4) 0.108(2) Uani 0.667(2) 1 d D U P B 1
H64C H 0.041980 0.892335 0.228495 0.130 Uiso 0.667(2) 1 calc R U P B 1
H64D H 0.146054 0.926639 0.243777 0.130 Uiso 0.667(2) 1 calc R U P B 1
C65 C -0.1153(8) 0.6449(6) 0.4362(4) 0.1028(18) Uani 0.677(7) 1 d D U P B 1
H65C H -0.163261 0.674892 0.479029 0.123 Uiso 0.677(7) 1 calc R U P B 1
H65D H -0.055287 0.593596 0.446836 0.123 Uiso 0.677(7) 1 calc R U P B 1
C66 C -0.1898(7) 0.6180(5) 0.3988(4) 0.0958(17) Uani 0.677(7) 1 d D U P B 1
H66C H -0.264345 0.612931 0.429302 0.115 Uiso 0.677(7) 1 calc R U P B 1
H66D H -0.148852 0.561095 0.375405 0.115 Uiso 0.677(7) 1 calc R U P B 1
C67 C -0.2134(6) 0.6894(5) 0.3485(4) 0.0891(16) Uani 0.677(7) 1 d D U P B 1
H67C H -0.228125 0.666879 0.307419 0.107 Uiso 0.677(7) 1 calc R U P B 1
H67D H -0.281670 0.738159 0.368481 0.107 Uiso 0.677(7) 1 calc R U P B 1
C68 C -0.1028(5) 0.7168(3) 0.3333(3) 0.0714(13) Uani 0.677(7) 1 d D U P B 1
H68C H -0.045039 0.681285 0.295451 0.086 Uiso 0.677(7) 1 calc R U P B 1
H68D H -0.117664 0.779068 0.321030 0.086 Uiso 0.677(7) 1 calc R U P B 1
C69 C 0.2619(13) 0.8713(8) 0.4377(8) 0.0728(18) Uani 0.657(9) 1 d D U P B 1
H69C H 0.284408 0.869977 0.481692 0.087 Uiso 0.657(9) 1 calc R U P B 1
H69D H 0.183726 0.913356 0.441089 0.087 Uiso 0.657(9) 1 calc R U P B 1
C70 C 0.3522(8) 0.8957(5) 0.3827(4) 0.0833(19) Uani 0.657(9) 1 d D U P B 1
H70C H 0.392469 0.933889 0.400132 0.100 Uiso 0.657(9) 1 calc R U P B 1
H70D H 0.316335 0.925786 0.345945 0.100 Uiso 0.657(9) 1 calc R U P B 1
C71 C 0.4386(7) 0.8063(5) 0.3580(4) 0.085(2) Uani 0.657(9) 1 d D U P B 1
H71C H 0.452783 0.799928 0.308275 0.102 Uiso 0.657(9) 1 calc R U P B 1
H71D H 0.515002 0.800148 0.370500 0.102 Uiso 0.657(9) 1 calc R U P B 1
C72 C 0.3798(5) 0.7405(3) 0.3922(3) 0.0714(15) Uani 0.657(9) 1 d D U P B 1
H72C H 0.385835 0.693746 0.359848 0.086 Uiso 0.657(9) 1 calc R U P B 1
H72D H 0.417253 0.713855 0.429380 0.086 Uiso 0.657(9) 1 calc R U P B 1
C53 C 0.1959(7) 0.7522(3) 0.2122(3) 0.0944(15) Uani 0.667(2) 1 d D U P B 1
H53A H 0.234674 0.781613 0.173258 0.113 Uiso 0.667(2) 1 calc R U P B 1
H53B H 0.131506 0.733422 0.199279 0.113 Uiso 0.667(2) 1 calc R U P B 1
C53X C 0.2269(16) 0.6697(8) 0.2259(6) 0.091(3) Uani 0.333(2) 1 d D U P B 2
H53C H 0.293662 0.673098 0.188139 0.110 Uiso 0.333(2) 1 calc R U P B 2
H53D H 0.161790 0.660639 0.207177 0.110 Uiso 0.333(2) 1 calc R U P B 2
C54 C 0.2823(7) 0.6760(4) 0.2312(3) 0.0861(16) Uani 0.667(2) 1 d D U P B 1
H54A H 0.324123 0.637262 0.191389 0.103 Uiso 0.667(2) 1 calc R U P B 1
H54B H 0.341221 0.695113 0.249623 0.103 Uiso 0.667(2) 1 calc R U P B 1
C54X C 0.2649(13) 0.5970(8) 0.2730(6) 0.084(2) Uani 0.333(2) 1 d D U P B 2
H54C H 0.303614 0.541971 0.246568 0.100 Uiso 0.333(2) 1 calc R U P B 2
H54D H 0.323119 0.611011 0.295244 0.100 Uiso 0.333(2) 1 calc R U P B 2
C55 C 0.2945(5) 0.5515(3) 0.2970(2) 0.0669(11) Uani 0.667(2) 1 d D U P B 1
H55A H 0.371631 0.561557 0.298186 0.080 Uiso 0.667(2) 1 calc R U P B 1
H55B H 0.307671 0.506655 0.261580 0.080 Uiso 0.667(2) 1 calc R U P B 1
C55X C 0.2066(15) 0.5138(10) 0.3574(8) 0.079(3) Uani 0.333(2) 1 d D U P B 2
H55C H 0.271955 0.472404 0.326633 0.094 Uiso 0.333(2) 1 calc R U P B 2
H55D H 0.141863 0.484964 0.372433 0.094 Uiso 0.333(2) 1 calc R U P B 2
C56 C 0.2415(6) 0.5208(4) 0.3633(3) 0.0690(15) Uani 0.667(2) 1 d D U P B 1
H56A H 0.165798 0.508527 0.361533 0.083 Uiso 0.667(2) 1 calc R U P B 1
H56B H 0.295117 0.466035 0.374614 0.083 Uiso 0.667(2) 1 calc R U P B 1
C56X C 0.2473(11) 0.5313(9) 0.4155(6) 0.086(2) Uani 0.333(2) 1 d D U P B 2
H56C H 0.261817 0.476488 0.440960 0.104 Uiso 0.333(2) 1 calc R U P B 2
H56D H 0.324805 0.544125 0.398610 0.104 Uiso 0.333(2) 1 calc R U P B 2
C57 C 0.2113(5) 0.5477(3) 0.4770(2) 0.0741(13) Uani 0.667(2) 1 d D U P B 1
H57A H 0.284356 0.501975 0.478751 0.089 Uiso 0.667(2) 1 calc R U P B 1
H57B H 0.144696 0.520224 0.485880 0.089 Uiso 0.667(2) 1 calc R U P B 1
C57X C 0.2287(11) 0.6253(8) 0.5082(6) 0.075(2) Uani 0.333(2) 1 d D U P B 2
H57C H 0.265299 0.573967 0.532504 0.090 Uiso 0.333(2) 1 calc R U P B 2
H57D H 0.292562 0.651007 0.483867 0.090 Uiso 0.333(2) 1 calc R U P B 2
C58 C 0.1899(6) 0.6177(5) 0.5298(3) 0.0781(16) Uani 0.667(2) 1 d D U P B 1
H58A H 0.180986 0.592168 0.575338 0.094 Uiso 0.667(2) 1 calc R U P B 1
H58B H 0.257807 0.643800 0.522002 0.094 Uiso 0.667(2) 1 calc R U P B 1
C58X C 0.1525(9) 0.6855(7) 0.5549(5) 0.0724(19) Uani 0.333(2) 1 d D U P B 2
H58C H 0.198759 0.713212 0.577644 0.087 Uiso 0.333(2) 1 calc R U P B 2
H58D H 0.106242 0.655039 0.589728 0.087 Uiso 0.333(2) 1 calc R U P B 2
C59 C 0.0603(5) 0.7499(3) 0.5746(2) 0.0754(12) Uani 0.667(2) 1 d D U P B 1
H59A H 0.030293 0.726475 0.619007 0.090 Uiso 0.667(2) 1 calc R U P B 1
H59B H 0.135521 0.762726 0.576604 0.090 Uiso 0.667(2) 1 calc R U P B 1
C59X C -0.0587(8) 0.8043(6) 0.5666(5) 0.0579(18) Uani 0.333(2) 1 d D U P B 2
H59C H -0.116841 0.771168 0.564473 0.069 Uiso 0.333(2) 1 calc R U P B 2
H59D H -0.060656 0.814947 0.614525 0.069 Uiso 0.333(2) 1 calc R U P B 2
C60 C -0.0146(8) 0.8240(5) 0.5678(3) 0.1016(19) Uani 0.667(2) 1 d D U P B 1
H60C H 0.008099 0.870038 0.589046 0.122 Uiso 0.667(2) 1 calc R U P B 1
H60D H -0.092938 0.821066 0.594614 0.122 Uiso 0.667(2) 1 calc R U P B 1
C61 C -0.1366(4) 0.9033(3) 0.4854(3) 0.0776(13) Uani 0.667(2) 1 d D U P B 1
H61C H -0.188019 0.940780 0.524076 0.093 Uiso 0.667(2) 1 calc R U P B 1
H61D H -0.180432 0.864069 0.472706 0.093 Uiso 0.667(2) 1 calc R U P B 1
C22 C 0.5919(5) 0.5353(4) 0.3280(3) 0.0636(13) Uani 0.638(3) 1 d D U P C 1
H22 H 0.595279 0.573009 0.362241 0.076 Uiso 0.638(3) 1 calc R U P C 1
C2 C 0.8610(5) -0.0338(3) 0.1247(3) 0.0558(11) Uani 0.638(3) 1 d D U P C 1
H2 H 0.921610 -0.073665 0.094128 0.067 Uiso 0.638(3) 1 calc R U P C 1
C18 C 0.5620(5) 0.4036(3) 0.2932(2) 0.0541(10) Uani 0.638(3) 1 d D U P C 1
H18 H 0.543647 0.349234 0.303415 0.065 Uiso 0.638(3) 1 calc R U P C 1
C10 C 0.6758(5) 0.1561(4) 0.3581(2) 0.0550(11) Uani 0.638(3) 1 d D U P C 1
H10 H 0.743230 0.135555 0.322596 0.066 Uiso 0.638(3) 1 calc R U P C 1
C6 C 0.7402(4) -0.0029(3) 0.2402(3) 0.0542(10) Uani 0.638(3) 1 d D U P C 1
C14 C 0.5186(6) 0.1281(5) 0.4455(4) 0.0644(17) Uani 0.638(3) 1 d D U P C 1
H14 H 0.477273 0.089574 0.470698 0.077 Uiso 0.638(3) 1 calc R U P C 1
C26 C 0.7457(5) 0.3508(3) 0.0933(2) 0.0480(10) Uani 0.638(3) 1 d D U P C 1
H26 H 0.763147 0.368854 0.132937 0.058 Uiso 0.638(3) 1 calc R U P C 1
C30 C 0.6669(4) 0.3830(4) -0.0059(2) 0.0452(10) Uani 0.638(3) 1 d D U P C 1
H30 H 0.628812 0.423095 -0.034951 0.054 Uiso 0.638(3) 1 calc R U P C 1
C1 C 0.8253(4) -0.0589(3) 0.1897(3) 0.0593(11) Uani 0.638(3) 1 d D U P C 1
H1 H 0.859422 -0.116849 0.201595 0.071 Uiso 0.638(3) 1 calc R U P C 1
C3 C 0.8099(5) 0.0500(4) 0.1016(3) 0.0496(12) Uani 0.638(3) 1 d D U P C 1
C4 C 0.7207(5) 0.1056(3) 0.1508(2) 0.0454(11) Uani 0.638(3) 1 d D U P C 1
H4 H 0.682265 0.162074 0.137999 0.055 Uiso 0.638(3) 1 calc R U P C 1
C5 C 0.6887(4) 0.0808(3) 0.2157(2) 0.0476(9) Uani 0.638(3) 1 d D U P C 1
H5 H 0.628977 0.121037 0.246393 0.057 Uiso 0.638(3) 1 calc R U P C 1
C7 C 0.7028(5) -0.0351(3) 0.3062(3) 0.0596(11) Uani 0.638(3) 1 d D U P C 1
H7 H 0.727570 -0.096765 0.309686 0.072 Uiso 0.638(3) 1 calc R U P C 1
C8 C 0.6361(5) 0.0087(5) 0.3662(3) 0.0581(12) Uani 0.638(3) 1 d D U P C 1
H8 H 0.601749 -0.027597 0.398411 0.070 Uiso 0.638(3) 1 calc R U P C 1
C9 C 0.6096(4) 0.0963(4) 0.3885(2) 0.0567(10) Uani 0.638(3) 1 d D U P C 1
C11 C 0.6457(4) 0.2410(4) 0.3782(2) 0.0563(11) Uani 0.638(3) 1 d D U P C 1
H11 H 0.693212 0.277552 0.356315 0.068 Uiso 0.638(3) 1 calc R U P C 1
C12 C 0.5450(4) 0.2780(4) 0.4311(2) 0.0619(11) Uani 0.638(3) 1 d D U P C 1
C13 C 0.4887(5) 0.2161(4) 0.4654(2) 0.0683(12) Uani 0.638(3) 1 d D U P C 1
H13 H 0.426939 0.235244 0.504202 0.082 Uiso 0.638(3) 1 calc R U P C 1
C15 C 0.5095(12) 0.3662(6) 0.4515(4) 0.0661(17) Uani 0.638(3) 1 d D U P C 1
H15 H 0.461261 0.378079 0.495772 0.079 Uiso 0.638(3) 1 calc R U P C 1
C16 C 0.5341(4) 0.4393(4) 0.4167(2) 0.0685(13) Uani 0.638(3) 1 d D U P C 1
H16 H 0.526434 0.487129 0.445527 0.082 Uiso 0.638(3) 1 calc R U P C 1
C17 C 0.5684(5) 0.4565(4) 0.3468(2) 0.0614(12) Uani 0.638(3) 1 d D U P C 1
C19 C 0.5818(5) 0.4296(3) 0.2272(2) 0.0538(11) Uani 0.638(3) 1 d D U P C 1
H19 H 0.579071 0.391350 0.193187 0.065 Uiso 0.638(3) 1 calc R U P C 1
C20 C 0.6055(5) 0.5091(3) 0.2077(3) 0.0574(10) Uani 0.638(3) 1 d D U P C 1
C21 C 0.6109(5) 0.5627(3) 0.2613(3) 0.0628(11) Uani 0.638(3) 1 d D U P C 1
H21 H 0.627704 0.617654 0.251220 0.075 Uiso 0.638(3) 1 calc R U P C 1
C23 C 0.6144(5) 0.5426(3) 0.1409(3) 0.0590(11) Uani 0.638(3) 1 d D U P C 1
H23 H 0.608082 0.603559 0.138896 0.071 Uiso 0.638(3) 1 calc R U P C 1
C24 C 0.6304(5) 0.5035(3) 0.0784(3) 0.0542(9) Uani 0.638(3) 1 d D U P C 1
H24 H 0.606868 0.542621 0.044429 0.065 Uiso 0.638(3) 1 calc R U P C 1
C25 C 0.6762(4) 0.4146(3) 0.0568(2) 0.0470(9) Uani 0.638(3) 1 d D U P C 1
C27 C 0.7877(5) 0.2653(4) 0.0734(3) 0.0453(12) Uani 0.638(3) 1 d D U P C 1
H27 H 0.831826 0.226013 0.100397 0.054 Uiso 0.638(3) 1 calc R U P C 1
C28 C 0.7688(5) 0.2320(4) 0.0140(3) 0.0433(12) Uani 0.638(3) 1 d D U P C 1
C29 C 0.7108(5) 0.2974(3) -0.0256(2) 0.0461(10) Uani 0.638(3) 1 d D U P C 1
H29 H 0.702170 0.280597 -0.068120 0.055 Uiso 0.638(3) 1 calc R U P C 1
C31 C 0.8132(6) 0.1423(4) -0.0062(3) 0.0457(13) Uani 0.638(3) 1 d D U P C 1
H31 H 0.824459 0.131714 -0.053244 0.055 Uiso 0.638(3) 1 calc R U P C 1
C32 C 0.8427(6) 0.0685(4) 0.0305(3) 0.0506(14) Uani 0.638(3) 1 d D U P C 1
H32 H 0.894779 0.019974 0.004091 0.061 Uiso 0.638(3) 1 calc R U P C 1
C4X C 0.7046(9) 0.0938(7) 0.1337(4) 0.0457(18) Uani 0.362(3) 1 d D U P C 2
H4X H 0.657269 0.149997 0.126401 0.055 Uiso 0.362(3) 1 calc R U P C 2
C8X C 0.6499(8) -0.0375(6) 0.3368(5) 0.0540(16) Uani 0.362(3) 1 d D U P C 2
H8X H 0.624697 -0.080541 0.365796 0.065 Uiso 0.362(3) 1 calc R U P C 2
C12X C 0.5379(8) 0.2175(7) 0.4310(4) 0.0639(17) Uani 0.362(3) 1 d D U P C 2
C16X C 0.515(2) 0.3817(11) 0.4410(7) 0.066(2) Uani 0.362(3) 1 d D U P C 2
H16X H 0.508369 0.421953 0.475899 0.080 Uiso 0.362(3) 1 calc R U P C 2
C20X C 0.5647(8) 0.4929(5) 0.2446(5) 0.0599(15) Uani 0.362(3) 1 d D U P C 2
C24X C 0.5891(8) 0.5103(5) 0.1167(5) 0.0569(15) Uani 0.362(3) 1 d D U P C 2
H24X H 0.563622 0.555279 0.086975 0.068 Uiso 0.362(3) 1 calc R U P C 2
C28X C 0.7422(11) 0.2551(7) 0.0217(6) 0.0472(19) Uani 0.362(3) 1 d D U P C 2
C32X C 0.8283(11) 0.0901(8) 0.0146(5) 0.050(2) Uani 0.362(3) 1 d D U P C 2
H32X H 0.881638 0.049633 -0.018536 0.060 Uiso 0.362(3) 1 calc R U P C 2
C6X C 0.7426(7) -0.0289(5) 0.2103(4) 0.0459(13) Uani 0.362(3) 1 d D U P C 2
C2X C 0.8593(8) -0.0342(5) 0.0936(5) 0.0497(16) Uani 0.362(3) 1 d D U P C 2
H2X H 0.921280 -0.066732 0.059216 0.060 Uiso 0.362(3) 1 calc R U P C 2
C10X C 0.6669(7) 0.1150(6) 0.3416(4) 0.0479(15) Uani 0.362(3) 1 d D U P C 2
H10X H 0.729799 0.103675 0.302599 0.058 Uiso 0.362(3) 1 calc R U P C 2
C14X C 0.5281(7) 0.0657(6) 0.4290(4) 0.0595(16) Uani 0.362(3) 1 d D U P C 2
H14X H 0.495338 0.020782 0.450715 0.071 Uiso 0.362(3) 1 calc R U P C 2
C18X C 0.5203(8) 0.3747(5) 0.3169(4) 0.0513(16) Uani 0.362(3) 1 d D U P C 2
H18X H 0.499322 0.320779 0.321109 0.062 Uiso 0.362(3) 1 calc R U P C 2
C22X C 0.5634(9) 0.4937(6) 0.3649(5) 0.0676(19) Uani 0.362(3) 1 d D U P C 2
H22X H 0.570210 0.523049 0.403088 0.081 Uiso 0.362(3) 1 calc R U P C 2
C26X C 0.7006(8) 0.3522(5) 0.1179(5) 0.0492(16) Uani 0.362(3) 1 d D U P C 2
H26X H 0.709524 0.360506 0.162272 0.059 Uiso 0.362(3) 1 calc R U P C 2
C30X C 0.6344(9) 0.4073(6) 0.0189(5) 0.0507(17) Uani 0.362(3) 1 d D U P C 2
H30X H 0.597468 0.453864 -0.006138 0.061 Uiso 0.362(3) 1 calc R U P C 2
C1X C 0.8297(7) -0.0723(5) 0.1545(5) 0.0465(15) Uani 0.362(3) 1 d D U P C 2
H1X H 0.870166 -0.131396 0.159710 0.056 Uiso 0.362(3) 1 calc R U P C 2
C3X C 0.8000(10) 0.0522(6) 0.0804(5) 0.0460(17) Uani 0.362(3) 1 d D U P C 2
C5X C 0.6787(7) 0.0563(5) 0.1944(4) 0.0447(15) Uani 0.362(3) 1 d D U P C 2
H5X H 0.614860 0.088058 0.228112 0.054 Uiso 0.362(3) 1 calc R U P C 2
C7X C 0.7151(7) -0.0711(5) 0.2732(4) 0.0501(14) Uani 0.362(3) 1 d D U P C 2
H7X H 0.746681 -0.132664 0.271402 0.060 Uiso 0.362(3) 1 calc R U P C 2
C9X C 0.6128(8) 0.0471(7) 0.3677(5) 0.0499(17) Uani 0.362(3) 1 d D U P C 2
C11X C 0.6301(8) 0.1955(7) 0.3715(4) 0.0520(16) Uani 0.362(3) 1 d D U P C 2
H11X H 0.667416 0.239170 0.351918 0.062 Uiso 0.362(3) 1 calc R U P C 2
C13X C 0.4921(11) 0.1481(9) 0.4580(6) 0.060(2) Uani 0.362(3) 1 d D U P C 2
H13X H 0.432762 0.158330 0.498649 0.072 Uiso 0.362(3) 1 calc R U P C 2
C15X C 0.5019(9) 0.3008(7) 0.4631(4) 0.0724(19) Uani 0.362(3) 1 d D U P C 2
H15X H 0.460565 0.301077 0.508824 0.087 Uiso 0.362(3) 1 calc R U P C 2
C17X C 0.5369(8) 0.4142(6) 0.3754(4) 0.0639(17) Uani 0.362(3) 1 d D U P C 2
C19X C 0.5344(8) 0.4144(5) 0.2550(5) 0.0491(16) Uani 0.362(3) 1 d D U P C 2
H19X H 0.522729 0.386434 0.217657 0.059 Uiso 0.362(3) 1 calc R U P C 2
C21X C 0.5811(10) 0.5345(7) 0.3027(6) 0.0635(19) Uani 0.362(3) 1 d D U P C 2
H21X H 0.603257 0.587990 0.298411 0.076 Uiso 0.362(3) 1 calc R U P C 2
C23X C 0.5748(9) 0.5378(5) 0.1829(5) 0.0584(16) Uani 0.362(3) 1 d D U P C 2
H23X H 0.571160 0.597850 0.187573 0.070 Uiso 0.362(3) 1 calc R U P C 2
C25X C 0.6360(8) 0.4250(5) 0.0865(4) 0.0506(15) Uani 0.362(3) 1 d D U P C 2
C27X C 0.7496(10) 0.2727(7) 0.0887(5) 0.0478(19) Uani 0.362(3) 1 d D U P C 2
H27X H 0.790178 0.227199 0.113188 0.057 Uiso 0.362(3) 1 calc R U P C 2
C29X C 0.6821(9) 0.3285(7) -0.0119(5) 0.0485(18) Uani 0.362(3) 1 d D U P C 2
H29X H 0.675902 0.321259 -0.057000 0.058 Uiso 0.362(3) 1 calc R U P C 2
C31X C 0.7938(12) 0.1719(7) -0.0092(6) 0.049(2) Uani 0.362(3) 1 d D U P C 2
H31X H 0.807589 0.173254 -0.057138 0.059 Uiso 0.362(3) 1 calc R U P C 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
Na1 O1 2.428(4) . ?
Na1 O2 2.527(3) . ?
Na1 O2X 2.776(6) . ?
Na1 O3 2.665(4) . ?
Na1 O3X 2.628(7) . ?
Na1 O4 2.727(8) . ?
Na1 O4X 2.142(8) . ?
Na1 O5X 2.598(9) . ?
Na1 O7 2.354(6) . ?
Na1 O7X 2.418(12) . ?
Na1 O8 2.372(4) . ?
Na1 O8X 2.405(11) . ?
O1 C33 1.438(7) . ?
O1 C44 1.378(6) . ?
O1X C33X 1.453(8) . ?
O1X C44X 1.369(14) . ?
O2 C35 1.436(7) . ?
O2 C34 1.411(6) . ?
O2X C34X 1.446(12) . ?
O2X C35X 1.453(10) . ?
O3 C37 1.438(5) . ?
O3 C36 1.376(5) . ?
O3X C36X 1.380(12) . ?
O3X C37X 1.424(11) . ?
O4 C38 1.399(8) . ?
O4 C39 1.387(8) . ?
O4X C38X 1.400(11) . ?
O4X C39X 1.367(16) . ?
O5 C40 1.435(6) . ?
O5 C41 1.386(6) . ?
O5X C40X 1.432(15) . ?
O5X C41X 1.359(13) . ?
O6 C42 1.423(6) . ?
O6 C43 1.458(8) . ?
O6X C43X 1.396(11) . ?
O6X C42X 1.462(11) . ?
O7 C45 1.433(9) . ?
O7 C48 1.406(8) . ?
O7X C45X 1.407(15) . ?
O7X C48X 1.427(16) . ?
O8 C49 1.426(6) . ?
O8 C52 1.414(5) . ?
O8X C49X 1.437(12) . ?
O8X C52X 1.424(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.492(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.469(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.484(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C34X C33X 1.483(13) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
C35X C36X 1.435(17) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C37X H37C 0.9900 . ?
C37X H37D 0.9900 . ?
C37X C38X 1.451(13) . ?
C38X H38C 0.9900 . ?
C38X H38D 0.9900 . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C43X H43A 0.9900 . ?
C43X H43B 0.9900 . ?
C43X C44X 1.505(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.477(7) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(9) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C45X C46X 1.537(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.496(9) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C46X C47X 1.517(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.540(7) . ?
C47X H47C 0.9900 . ?
C47X H47D 0.9900 . ?
C47X C48X 1.437(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48X H48C 0.9900 . ?
C48X H48D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.555(7) . ?
C49X H49C 0.9900 . ?
C49X H49D 0.9900 . ?
C49X C50X 1.573(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.484(7) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C50X C51X 1.434(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.485(7) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C51X C52X 1.474(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.462(9) . ?
C39X H39C 0.9900 . ?
C39X H39D 0.9900 . ?
C39X C40X 1.395(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40X H40C 0.9900 . ?
C40X H40D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.504(7) . ?
C41X H41C 0.9900 . ?
C41X H41D 0.9900 . ?
C41X C42X 1.476(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
Na2 O14X 2.667(6) . ?
Na2 O12X 2.537(8) . ?
Na2 O15 2.235(5) . ?
Na2 O9X 2.665(8) . ?
Na2 O11X 2.681(8) . ?
Na2 O16 2.278(6) . ?
Na2 O16X 2.378(13) . ?
Na2 O11 2.625(3) . ?
Na2 O12 2.705(3) . ?
Na2 O13 2.678(4) . ?
Na2 O14 2.623(3) . ?
Na2 O15X 2.519(11) . ?
O10X C54X 1.411(13) . ?
O10X C55X 1.343(14) . ?
O14X C62X 1.419(9) . ?
O14X C63X 1.449(12) . ?
O12X C58X 1.411(10) . ?
O12X C59X 1.637(11) . ?
O15 C65 1.427(8) . ?
O15 C68 1.426(6) . ?
O9X C64X 1.443(11) . ?
O9X C53X 1.400(12) . ?
O11X C56X 1.374(12) . ?
O11X C57X 1.381(13) . ?
O13X C61X 1.379(16) . ?
O13X C60X 1.364(11) . ?
O16 C69 1.453(8) . ?
O16 C72 1.425(6) . ?
O16X C72X 1.438(13) . ?
O16X C69X 1.450(15) . ?
O9 C64 1.358(7) . ?
O9 C53 1.419(6) . ?
O10 C54 1.433(7) . ?
O10 C55 1.429(5) . ?
O11 C56 1.404(7) . ?
O11 C57 1.399(5) . ?
O12 C58 1.401(6) . ?
O12 C59 1.418(5) . ?
O13 C60 1.399(7) . ?
O13 C61 1.454(5) . ?
O14 C62 1.422(9) . ?
O14 C63 1.382(7) . ?
O15X C65X 1.385(14) . ?
O15X C68X 1.430(11) . ?
C70X H70A 0.9900 . ?
C70X H70B 0.9900 . ?
C70X C69X 1.504(15) . ?
C70X C71X 1.541(13) . ?
C72X H72A 0.9900 . ?
C72X H72B 0.9900 . ?
C72X C71X 1.509(15) . ?
C69X H69A 0.9900 . ?
C69X H69B 0.9900 . ?
C71X H71A 0.9900 . ?
C71X H71B 0.9900 . ?
C61X H61A 0.9900 . ?
C61X H61B 0.9900 . ?
C61X C62X 1.466(16) . ?
C62X H62A 0.9900 . ?
C62X H62B 0.9900 . ?
C63X H63A 0.9900 . ?
C63X H63B 0.9900 . ?
C63X C64X 1.335(14) . ?
C64X H64A 0.9900 . ?
C64X H64B 0.9900 . ?
C65X H65A 0.9900 . ?
C65X H65B 0.9900 . ?
C65X C66X 1.466(15) . ?
C66X H66A 0.9900 . ?
C66X H66B 0.9900 . ?
C66X C67X 1.494(14) . ?
C67X H67A 0.9900 . ?
C67X H67B 0.9900 . ?
C67X C68X 1.444(14) . ?
C68X H68A 0.9900 . ?
C68X H68B 0.9900 . ?
C60X H60A 0.9900 . ?
C60X H60B 0.9900 . ?
C60X C59X 1.347(13) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C61 1.473(9) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C63 C64 1.410(8) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 C66 1.450(9) . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C67 1.509(8) . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C67 C68 1.474(8) . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70 1.490(9) . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 C71 1.547(8) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 C72 1.478(10) . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.476(8) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C53X C54X 1.512(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.478(8) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C55X C56X 1.441(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.509(8) . ?
C57X H57C 0.9900 . ?
C57X H57D 0.9900 . ?
C57X C58X 1.370(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58X H58C 0.9900 . ?
C58X H58D 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.305(8) . ?
C59X H59C 0.9900 . ?
C59X H59D 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C22 H22 0.9500 . ?
C22 C17 1.375(10) . ?
C22 C21 1.395(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.371(7) . ?
C2 C3 1.420(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.431(6) . ?
C18 C19 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.431(8) . ?
C10 C11 1.354(8) . ?
C6 C1 1.419(7) . ?
C6 C5 1.431(5) . ?
C6 C7 1.435(7) . ?
C14 H14 0.9500 . ?
C14 C9 1.407(8) . ?
C14 C13 1.400(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.431(5) . ?
C26 C27 1.361(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.427(6) . ?
C30 C29 1.363(6) . ?
C1 H1 0.9500 . ?
C3 C4 1.422(6) . ?
C3 C32 1.448(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(6) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.435(6) . ?
C12 C13 1.412(9) . ?
C12 C15 1.403(11) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.399(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(8) . ?
C20 C21 1.434(6) . ?
C20 C23 1.429(7) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.422(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.425(7) . ?
C28 C29 1.420(7) . ?
C28 C31 1.425(7) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.373(7) . ?
C32 H32 0.9500 . ?
C4X H4X 0.9500 . ?
C4X C3X 1.423(11) . ?
C4X C5X 1.355(11) . ?
C8X H8X 0.9500 . ?
C8X C7X 1.395(12) . ?
C8X C9X 1.422(12) . ?
C12X C11X 1.428(11) . ?
C12X C13X 1.399(16) . ?
C12X C15X 1.415(12) . ?
C16X H16X 0.9500 . ?
C16X C15X 1.380(19) . ?
C16X C17X 1.402(15) . ?
C20X C19X 1.384(11) . ?
C20X C21X 1.452(11) . ?
C20X C23X 1.413(12) . ?
C24X H24X 0.9500 . ?
C24X C23X 1.391(12) . ?
C24X C25X 1.427(11) . ?
C28X C27X 1.428(11) . ?
C28X C29X 1.436(11) . ?
C28X C31X 1.410(11) . ?
C32X H32X 0.9500 . ?
C32X C3X 1.450(12) . ?
C32X C31X 1.360(11) . ?
C6X C1X 1.416(10) . ?
C6X C5X 1.433(9) . ?
C6X C7X 1.432(10) . ?
C2X H2X 0.9500 . ?
C2X C1X 1.371(11) . ?
C2X C3X 1.416(11) . ?
C10X H10X 0.9500 . ?
C10X C9X 1.427(12) . ?
C10X C11X 1.357(11) . ?
C14X H14X 0.9500 . ?
C14X C9X 1.407(11) . ?
C14X C13X 1.377(14) . ?
C18X H18X 0.9500 . ?
C18X C17X 1.442(9) . ?
C18X C19X 1.380(11) . ?
C22X H22X 0.9500 . ?
C22X C17X 1.379(14) . ?
C22X C21X 1.397(14) . ?
C26X H26X 0.9500 . ?
C26X C25X 1.429(9) . ?
C26X C27X 1.343(11) . ?
C30X H30X 0.9500 . ?
C30X C25X 1.419(10) . ?
C30X C29X 1.345(11) . ?
C1X H1X 0.9500 . ?
C5X H5X 0.9500 . ?
C7X H7X 0.9500 . ?
C11X H11X 0.9500 . ?
C13X H13X 0.9500 . ?
C15X H15X 0.9500 . ?
C19X H19X 0.9500 . ?
C21X H21X 0.9500 . ?
C23X H23X 0.9500 . ?
C27X H27X 0.9500 . ?
C29X H29X 0.9500 . ?
C31X H31X 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
O1 Na1 O2 66.91(12) . . ?
O1 Na1 O3 130.75(12) . . ?
O1 Na1 O4 168.39(17) . . ?
O2 Na1 O3 63.89(11) . . ?
O2 Na1 O4 124.60(16) . . ?
O3 Na1 O4 60.84(16) . . ?
O3X Na1 O2X 60.1(2) . . ?
O4X Na1 O2X 123.9(2) . . ?
O4X Na1 O3X 68.7(2) . . ?
O4X Na1 O5X 72.4(3) . . ?
O4X Na1 O7X 105.1(4) . . ?
O4X Na1 O8X 86.3(4) . . ?
O5X Na1 O2X 161.3(3) . . ?
O5X Na1 O3X 127.9(3) . . ?
O7 Na1 O1 91.6(2) . . ?
O7 Na1 O2 87.6(2) . . ?
O7 Na1 O3 84.37(17) . . ?
O7 Na1 O4 90.5(2) . . ?
O7 Na1 O8 167.0(2) . . ?
O7X Na1 O2X 86.5(4) . . ?
O7X Na1 O3X 78.4(4) . . ?
O7X Na1 O5X 79.7(4) . . ?
O8 Na1 O1 97.21(16) . . ?
O8 Na1 O2 87.00(15) . . ?
O8 Na1 O3 82.62(15) . . ?
O8 Na1 O4 82.80(19) . . ?
O8X Na1 O2X 77.6(3) . . ?
O8X Na1 O3X 95.6(3) . . ?
O8X Na1 O5X 115.2(4) . . ?
O8X Na1 O7X 163.9(5) . . ?
C33 O1 Na1 116.1(4) . . ?
C44 O1 Na1 120.7(3) . . ?
C44 O1 C33 112.2(4) . . ?
C33X O1X Na1 117.4(5) . . ?
C44X O1X Na1 122.5(7) . . ?
C44X O1X C33X 108.1(7) . . ?
C35 O2 Na1 113.9(3) . . ?
C34 O2 Na1 107.3(3) . . ?
C34 O2 C35 112.2(4) . . ?
C34X O2X Na1 118.2(6) . . ?
C34X O2X C35X 112.2(8) . . ?
C35X O2X Na1 114.0(5) . . ?
C37 O3 Na1 112.0(3) . . ?
C36 O3 Na1 112.9(3) . . ?
C36 O3 C37 113.0(3) . . ?
C36X O3X Na1 117.0(7) . . ?
C36X O3X C37X 115.6(10) . . ?
C37X O3X Na1 105.1(6) . . ?
C38 O4 Na1 117.0(4) . . ?
C39 O4 Na1 121.6(5) . . ?
C39 O4 C38 114.4(7) . . ?
C38X O4X Na1 115.2(7) . . ?
C39X O4X Na1 109.7(9) . . ?
C39X O4X C38X 132.3(11) . . ?
C40 O5 Na1 112.2(3) . . ?
C41 O5 Na1 115.3(3) . . ?
C41 O5 C40 114.2(4) . . ?
C40X O5X Na1 104.4(7) . . ?
C41X O5X Na1 121.9(7) . . ?
C41X O5X C40X 120.3(11) . . ?
C42 O6 Na1 117.5(3) . . ?
C42 O6 C43 113.3(4) . . ?
C43 O6 Na1 105.3(3) . . ?
C43X O6X C42X 116.0(8) . . ?
C45 O7 Na1 116.4(4) . . ?
C48 O7 Na1 130.2(5) . . ?
C48 O7 C45 108.6(5) . . ?
C45X O7X Na1 130.4(10) . . ?
C45X O7X C48X 104.9(10) . . ?
C48X O7X Na1 124.0(9) . . ?
C49 O8 Na1 126.4(3) . . ?
C52 O8 Na1 124.0(3) . . ?
C52 O8 C49 108.0(4) . . ?
C49X O8X Na1 115.4(7) . . ?
C52X O8X Na1 134.9(7) . . ?
C52X O8X C49X 109.6(8) . . ?
O2 C35 H35A 110.3 . . ?
O2 C35 H35B 110.3 . . ?
O2 C35 C36 107.1(5) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O1 C33 H33A 109.7 . . ?
O1 C33 H33B 109.7 . . ?
O1 C33 C34 109.7(6) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
O2 C34 C33 106.8(5) . . ?
O2 C34 H34A 110.4 . . ?
O2 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O3 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
O3 C37 C38 105.8(4) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
O3 C36 C35 107.4(4) . . ?
O3 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
C35 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O4 C38 C37 110.7(5) . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O2X C34X H34C 110.5 . . ?
O2X C34X H34D 110.5 . . ?
O2X C34X C33X 105.9(8) . . ?
H34C C34X H34D 108.7 . . ?
C33X C34X H34C 110.5 . . ?
C33X C34X H34D 110.5 . . ?
O2X C35X H35C 110.0 . . ?
O2X C35X H35D 110.0 . . ?
H35C C35X H35D 108.4 . . ?
C36X C35X O2X 108.5(10) . . ?
C36X C35X H35C 110.0 . . ?
C36X C35X H35D 110.0 . . ?
O3X C36X C35X 108.2(11) . . ?
O3X C36X H36C 110.0 . . ?
O3X C36X H36D 110.0 . . ?
C35X C36X H36C 110.0 . . ?
C35X C36X H36D 110.0 . . ?
H36C C36X H36D 108.4 . . ?
O3X C37X H37C 109.6 . . ?
O3X C37X H37D 109.6 . . ?
O3X C37X C38X 110.2(10) . . ?
H37C C37X H37D 108.1 . . ?
C38X C37X H37C 109.6 . . ?
C38X C37X H37D 109.6 . . ?
Na1 C38X H38C 86.2 . . ?
Na1 C38X H38D 149.9 . . ?
O4X C38X C37X 108.0(10) . . ?
O4X C38X H38C 110.1 . . ?
O4X C38X H38D 110.1 . . ?
C37X C38X Na1 87.9(7) . . ?
C37X C38X H38C 110.1 . . ?
C37X C38X H38D 110.1 . . ?
H38C C38X H38D 108.4 . . ?
O1X C33X C34X 110.0(8) . . ?
O1X C33X H33C 109.7 . . ?
O1X C33X H33D 109.7 . . ?
C34X C33X H33C 109.7 . . ?
C34X C33X H33D 109.7 . . ?
H33C C33X H33D 108.2 . . ?
O6X C43X H43A 110.1 . . ?
O6X C43X H43B 110.1 . . ?
O6X C43X C44X 108.2(10) . . ?
H43A C43X H43B 108.4 . . ?
C44X C43X H43A 110.1 . . ?
C44X C43X H43B 110.1 . . ?
O1 C44 H44A 109.0 . . ?
O1 C44 H44B 109.0 . . ?
O1 C44 C43 113.1(5) . . ?
H44A C44 H44B 107.8 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
O1X C44X C43X 109.6(10) . . ?
O1X C44X H44C 109.8 . . ?
O1X C44X H44D 109.8 . . ?
C43X C44X H44C 109.8 . . ?
C43X C44X H44D 109.8 . . ?
H44C C44X H44D 108.2 . . ?
O7 C45 H45A 110.3 . . ?
O7 C45 H45B 110.3 . . ?
O7 C45 C46 106.9(6) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O7X C45X H45C 111.0 . . ?
O7X C45X H45D 111.0 . . ?
O7X C45X C46X 103.7(11) . . ?
H45C C45X H45D 109.0 . . ?
C46X C45X H45C 111.0 . . ?
C46X C45X H45D 111.0 . . ?
C45 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
H46A C46 H46B 109.3 . . ?
C47 C46 C45 101.7(6) . . ?
C47 C46 H46A 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C45X C46X H46C 113.2 . . ?
C45X C46X H46D 113.2 . . ?
H46C C46X H46D 110.5 . . ?
C47X C46X C45X 92.6(11) . . ?
C47X C46X H46C 113.2 . . ?
C47X C46X H46D 113.2 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C46 C47 C48 107.7(5) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C46X C47X H47C 111.1 . . ?
C46X C47X H47D 111.1 . . ?
H47C C47X H47D 109.0 . . ?
C48X C47X C46X 103.4(12) . . ?
C48X C47X H47C 111.1 . . ?
C48X C47X H47D 111.1 . . ?
O7 C48 C47 104.7(5) . . ?
O7 C48 H48A 110.8 . . ?
O7 C48 H48B 110.8 . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
O7X C48X C47X 106.8(12) . . ?
O7X C48X H48C 110.4 . . ?
O7X C48X H48D 110.4 . . ?
C47X C48X H48C 110.4 . . ?
C47X C48X H48D 110.4 . . ?
H48C C48X H48D 108.6 . . ?
O8 C49 H49A 111.6 . . ?
O8 C49 H49B 111.6 . . ?
O8 C49 C50 100.7(4) . . ?
H49A C49 H49B 109.4 . . ?
C50 C49 H49A 111.6 . . ?
C50 C49 H49B 111.6 . . ?
O8X C49X H49C 112.0 . . ?
O8X C49X H49D 112.0 . . ?
O8X C49X C50X 98.9(9) . . ?
H49C C49X H49D 109.7 . . ?
C50X C49X H49C 112.0 . . ?
C50X C49X H49D 112.0 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 C49 106.0(4) . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C49X C50X H50C 110.1 . . ?
C49X C50X H50D 110.1 . . ?
H50C C50X H50D 108.5 . . ?
C51X C50X C49X 107.8(10) . . ?
C51X C50X H50C 110.1 . . ?
C51X C50X H50D 110.1 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C50 C51 C52 102.7(4) . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
C50X C51X H51C 110.9 . . ?
C50X C51X H51D 110.9 . . ?
C50X C51X C52X 104.4(9) . . ?
H51C C51X H51D 108.9 . . ?
C52X C51X H51C 110.9 . . ?
C52X C51X H51D 110.9 . . ?
O8 C52 C51 109.9(4) . . ?
O8 C52 H52A 109.7 . . ?
O8 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O8X C52X C51X 108.7(9) . . ?
O8X C52X H52C 109.9 . . ?
O8X C52X H52D 109.9 . . ?
C51X C52X H52C 109.9 . . ?
C51X C52X H52D 109.9 . . ?
H52C C52X H52D 108.3 . . ?
O4 C39 H39A 109.3 . . ?
O4 C39 H39B 109.3 . . ?
O4 C39 C40 111.4(6) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
Na1 C39X H39C 150.9 . . ?
Na1 C39X H39D 87.8 . . ?
O4X C39X H39C 107.0 . . ?
O4X C39X H39D 107.0 . . ?
O4X C39X C40X 121.4(13) . . ?
H39C C39X H39D 106.7 . . ?
C40X C39X Na1 91.9(10) . . ?
C40X C39X H39C 107.0 . . ?
C40X C39X H39D 107.0 . . ?
O5 C40 C39 111.4(4) . . ?
O5 C40 H40A 109.4 . . ?
O5 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O5X C40X H40C 110.6 . . ?
O5X C40X H40D 110.6 . . ?
C39X C40X O5X 105.7(13) . . ?
C39X C40X H40C 110.6 . . ?
C39X C40X H40D 110.6 . . ?
H40C C40X H40D 108.7 . . ?
O5 C41 H41A 108.9 . . ?
O5 C41 H41B 108.9 . . ?
O5 C41 C42 113.2(4) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
O5X C41X H41C 106.4 . . ?
O5X C41X H41D 106.4 . . ?
O5X C41X C42X 123.9(10) . . ?
H41C C41X H41D 106.4 . . ?
C42X C41X H41C 106.4 . . ?
C42X C41X H41D 106.4 . . ?
O6 C42 C41 113.6(4) . . ?
O6 C42 H42A 108.8 . . ?
O6 C42 H42B 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O6X C42X C41X 115.5(8) . . ?
O6X C42X H42C 108.4 . . ?
O6X C42X H42D 108.4 . . ?
C41X C42X H42C 108.4 . . ?
C41X C42X H42D 108.4 . . ?
H42C C42X H42D 107.5 . . ?
O6 C43 C44 108.3(5) . . ?
O6 C43 H43C 110.0 . . ?
O6 C43 H43D 110.0 . . ?
C44 C43 H43C 110.0 . . ?
C44 C43 H43D 110.0 . . ?
H43C C43 H43D 108.4 . . ?
O14X Na2 O11X 177.1(2) . . ?
O12X Na2 O14X 120.2(2) . . ?
O12X Na2 O9X 163.4(3) . . ?
O12X Na2 O11X 62.2(2) . . ?
O15 Na2 O16 173.2(2) . . ?
O15 Na2 O11 92.43(17) . . ?
O15 Na2 O12 89.37(16) . . ?
O15 Na2 O13 89.2(2) . . ?
O15 Na2 O14 82.78(17) . . ?
O9X Na2 O14X 63.3(2) . . ?
O9X Na2 O11X 115.0(2) . . ?
O16 Na2 O11 85.21(17) . . ?
O16 Na2 O12 83.85(17) . . ?
O16 Na2 O13 86.74(16) . . ?
O16 Na2 O14 100.08(18) . . ?
O16X Na2 O14X 88.2(3) . . ?
O16X Na2 O12X 86.3(3) . . ?
O16X Na2 O9X 77.4(3) . . ?
O16X Na2 O11X 93.6(4) . . ?
O16X Na2 O15X 166.8(4) . . ?
O11 Na2 O12 61.99(10) . . ?
O11 Na2 O13 123.83(12) . . ?
O13 Na2 O12 61.89(11) . . ?
O14 Na2 O11 173.20(12) . . ?
O14 Na2 O12 122.53(12) . . ?
O14 Na2 O13 61.16(13) . . ?
O15X Na2 O14X 87.4(3) . . ?
O15X Na2 O12X 85.2(3) . . ?
O15X Na2 O9X 111.4(3) . . ?
O15X Na2 O11X 91.3(3) . . ?
C54X O10X Na2 101.4(6) . . ?
C55X O10X Na2 114.3(7) . . ?
C55X O10X C54X 107.6(11) . . ?
C62X O14X Na2 118.5(5) . . ?
C62X O14X C63X 126.0(7) . . ?
C63X O14X Na2 115.5(5) . . ?
C58X O12X Na2 116.7(6) . . ?
C58X O12X C59X 125.1(8) . . ?
C59X O12X Na2 113.7(4) . . ?
C65 O15 Na2 129.5(4) . . ?
C68 O15 Na2 119.2(4) . . ?
C68 O15 C65 109.7(5) . . ?
C64X O9X Na2 117.2(6) . . ?
C53X O9X Na2 123.3(7) . . ?
C53X O9X C64X 106.4(8) . . ?
C56X O11X Na2 112.0(7) . . ?
C56X O11X C57X 119.9(9) . . ?
C57X O11X Na2 101.6(7) . . ?
C61X O13X Na2 105.3(8) . . ?
C60X O13X Na2 107.9(6) . . ?
C60X O13X C61X 107.6(9) . . ?
C69 O16 Na2 126.5(8) . . ?
C72 O16 Na2 125.8(4) . . ?
C72 O16 C69 104.7(6) . . ?
C72X O16X Na2 134.2(8) . . ?
C72X O16X C69X 107.6(12) . . ?
C69X O16X Na2 118.2(11) . . ?
C64 O9 Na2 113.5(4) . . ?
C64 O9 C53 121.1(5) . . ?
C53 O9 Na2 120.7(3) . . ?
C54 O10 Na2 109.4(3) . . ?
C55 O10 Na2 113.2(2) . . ?
C55 O10 C54 109.0(5) . . ?
C56 O11 Na2 120.9(3) . . ?
C57 O11 Na2 119.7(3) . . ?
C57 O11 C56 110.0(4) . . ?
C58 O12 Na2 111.2(3) . . ?
C58 O12 C59 111.9(4) . . ?
C59 O12 Na2 111.5(3) . . ?
C60 O13 Na2 116.5(3) . . ?
C60 O13 C61 127.0(5) . . ?
C61 O13 Na2 108.8(3) . . ?
C62 O14 Na2 121.0(3) . . ?
C63 O14 Na2 120.5(3) . . ?
C63 O14 C62 110.9(5) . . ?
C65X O15X Na2 126.0(8) . . ?
C65X O15X C68X 105.1(10) . . ?
C68X O15X Na2 120.7(9) . . ?
H70A C70X H70B 109.5 . . ?
C69X C70X H70A 111.7 . . ?
C69X C70X H70B 111.7 . . ?
C69X C70X C71X 100.2(12) . . ?
C71X C70X H70A 111.7 . . ?
C71X C70X H70B 111.7 . . ?
O16X C72X H72A 110.3 . . ?
O16X C72X H72B 110.3 . . ?
O16X C72X C71X 107.2(9) . . ?
H72A C72X H72B 108.5 . . ?
C71X C72X H72A 110.3 . . ?
C71X C72X H72B 110.3 . . ?
O16X C69X C70X 105.9(14) . . ?
O16X C69X H69A 110.6 . . ?
O16X C69X H69B 110.6 . . ?
C70X C69X H69A 110.6 . . ?
C70X C69X H69B 110.6 . . ?
H69A C69X H69B 108.7 . . ?
C70X C71X H71A 110.7 . . ?
C70X C71X H71B 110.7 . . ?
C72X C71X C70X 105.0(10) . . ?
C72X C71X H71A 110.7 . . ?
C72X C71X H71B 110.7 . . ?
H71A C71X H71B 108.8 . . ?
O13X C61X H61A 110.4 . . ?
O13X C61X H61B 110.4 . . ?
O13X C61X C62X 106.8(12) . . ?
H61A C61X H61B 108.6 . . ?
C62X C61X H61A 110.4 . . ?
C62X C61X H61B 110.4 . . ?
O14X C62X C61X 108.5(9) . . ?
O14X C62X H62A 110.0 . . ?
O14X C62X H62B 110.0 . . ?
C61X C62X H62A 110.0 . . ?
C61X C62X H62B 110.0 . . ?
H62A C62X H62B 108.4 . . ?
O14X C63X H63A 107.1 . . ?
O14X C63X H63B 107.1 . . ?
H63A C63X H63B 106.8 . . ?
C64X C63X O14X 120.9(9) . . ?
C64X C63X H63A 107.1 . . ?
C64X C63X H63B 107.1 . . ?
O9X C64X H64A 107.4 . . ?
O9X C64X H64B 107.4 . . ?
C63X C64X O9X 119.5(10) . . ?
C63X C64X H64A 107.4 . . ?
C63X C64X H64B 107.4 . . ?
H64A C64X H64B 107.0 . . ?
O15X C65X H65A 110.9 . . ?
O15X C65X H65B 110.9 . . ?
O15X C65X C66X 104.5(11) . . ?
H65A C65X H65B 108.9 . . ?
C66X C65X H65A 110.9 . . ?
C66X C65X H65B 110.9 . . ?
C65X C66X H66A 110.2 . . ?
C65X C66X H66B 110.2 . . ?
C65X C66X C67X 107.5(11) . . ?
H66A C66X H66B 108.5 . . ?
C67X C66X H66A 110.2 . . ?
C67X C66X H66B 110.2 . . ?
C66X C67X H67A 111.4 . . ?
C66X C67X H67B 111.4 . . ?
H67A C67X H67B 109.2 . . ?
C68X C67X C66X 102.0(11) . . ?
C68X C67X H67A 111.4 . . ?
C68X C67X H67B 111.4 . . ?
O15X C68X C67X 107.2(9) . . ?
O15X C68X H68A 110.3 . . ?
O15X C68X H68B 110.3 . . ?
C67X C68X H68A 110.3 . . ?
C67X C68X H68B 110.3 . . ?
H68A C68X H68B 108.5 . . ?
O13X C60X H60A 105.1 . . ?
O13X C60X H60B 105.1 . . ?
H60A C60X H60B 105.9 . . ?
C59X C60X O13X 128.7(10) . . ?
C59X C60X H60A 105.1 . . ?
C59X C60X H60B 105.1 . . ?
O14 C62 H62C 110.3 . . ?
O14 C62 H62D 110.3 . . ?
O14 C62 C61 106.9(6) . . ?
H62C C62 H62D 108.6 . . ?
C61 C62 H62C 110.3 . . ?
C61 C62 H62D 110.3 . . ?
O14 C63 H63C 108.2 . . ?
O14 C63 H63D 108.2 . . ?
O14 C63 C64 116.2(5) . . ?
H63C C63 H63D 107.4 . . ?
C64 C63 H63C 108.2 . . ?
C64 C63 H63D 108.2 . . ?
O9 C64 C63 123.4(6) . . ?
O9 C64 H64C 106.5 . . ?
O9 C64 H64D 106.5 . . ?
C63 C64 H64C 106.5 . . ?
C63 C64 H64D 106.5 . . ?
H64C C64 H64D 106.5 . . ?
O15 C65 H65C 110.4 . . ?
O15 C65 H65D 110.4 . . ?
O15 C65 C66 106.5(6) . . ?
H65C C65 H65D 108.6 . . ?
C66 C65 H65C 110.4 . . ?
C66 C65 H65D 110.4 . . ?
C65 C66 H66C 110.8 . . ?
C65 C66 H66D 110.8 . . ?
C65 C66 C67 104.6(6) . . ?
H66C C66 H66D 108.9 . . ?
C67 C66 H66C 110.8 . . ?
C67 C66 H66D 110.8 . . ?
C66 C67 H67C 111.3 . . ?
C66 C67 H67D 111.3 . . ?
H67C C67 H67D 109.2 . . ?
C68 C67 C66 102.3(5) . . ?
C68 C67 H67C 111.3 . . ?
C68 C67 H67D 111.3 . . ?
O15 C68 C67 105.4(5) . . ?
O15 C68 H68C 110.7 . . ?
O15 C68 H68D 110.7 . . ?
C67 C68 H68C 110.7 . . ?
C67 C68 H68D 110.7 . . ?
H68C C68 H68D 108.8 . . ?
O16 C69 H69C 110.8 . . ?
O16 C69 H69D 110.8 . . ?
O16 C69 C70 104.8(7) . . ?
H69C C69 H69D 108.9 . . ?
C70 C69 H69C 110.8 . . ?
C70 C69 H69D 110.8 . . ?
C69 C70 H70C 111.2 . . ?
C69 C70 H70D 111.2 . . ?
C69 C70 C71 102.9(7) . . ?
H70C C70 H70D 109.1 . . ?
C71 C70 H70C 111.2 . . ?
C71 C70 H70D 111.2 . . ?
C70 C71 H71C 110.7 . . ?
C70 C71 H71D 110.7 . . ?
H71C C71 H71D 108.8 . . ?
C72 C71 C70 105.2(6) . . ?
C72 C71 H71C 110.7 . . ?
C72 C71 H71D 110.7 . . ?
O16 C72 C71 106.9(5) . . ?
O16 C72 H72C 110.3 . . ?
O16 C72 H72D 110.3 . . ?
C71 C72 H72C 110.3 . . ?
C71 C72 H72D 110.3 . . ?
H72C C72 H72D 108.6 . . ?
O9 C53 H53A 110.2 . . ?
O9 C53 H53B 110.2 . . ?
O9 C53 C54 107.5(4) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
O9X C53X H53C 110.9 . . ?
O9X C53X H53D 110.9 . . ?
O9X C53X C54X 104.2(9) . . ?
H53C C53X H53D 108.9 . . ?
C54X C53X H53C 110.9 . . ?
C54X C53X H53D 110.9 . . ?
O10 C54 C53 106.6(6) . . ?
O10 C54 H54A 110.4 . . ?
O10 C54 H54B 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
O10X C54X C53X 111.4(12) . . ?
O10X C54X H54C 109.4 . . ?
O10X C54X H54D 109.4 . . ?
C53X C54X H54C 109.4 . . ?
C53X C54X H54D 109.4 . . ?
H54C C54X H54D 108.0 . . ?
O10 C55 H55A 109.8 . . ?
O10 C55 H55B 109.8 . . ?
O10 C55 C56 109.2(4) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
O10X C55X H55C 108.8 . . ?
O10X C55X H55D 108.8 . . ?
O10X C55X C56X 114.0(12) . . ?
H55C C55X H55D 107.6 . . ?
C56X C55X H55C 108.8 . . ?
C56X C55X H55D 108.8 . . ?
O11 C56 C55 109.4(5) . . ?
O11 C56 H56A 109.8 . . ?
O11 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O11X C56X C55X 120.4(12) . . ?
O11X C56X H56C 107.2 . . ?
O11X C56X H56D 107.2 . . ?
C55X C56X H56C 107.2 . . ?
C55X C56X H56D 107.2 . . ?
H56C C56X H56D 106.9 . . ?
O11 C57 H57A 109.8 . . ?
O11 C57 H57B 109.8 . . ?
O11 C57 C58 109.3(5) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O11X C57X H57C 108.3 . . ?
O11X C57X H57D 108.3 . . ?
H57C C57X H57D 107.4 . . ?
C58X C57X O11X 115.8(10) . . ?
C58X C57X H57C 108.3 . . ?
C58X C57X H57D 108.3 . . ?
O12 C58 C57 108.6(4) . . ?
O12 C58 H58A 110.0 . . ?
O12 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.3 . . ?
O12X C58X H58C 108.9 . . ?
O12X C58X H58D 108.9 . . ?
C57X C58X O12X 113.3(8) . . ?
C57X C58X H58C 108.9 . . ?
C57X C58X H58D 108.9 . . ?
H58C C58X H58D 107.7 . . ?
O12 C59 H59A 107.4 . . ?
O12 C59 H59B 107.4 . . ?
H59A C59 H59B 107.0 . . ?
C60 C59 O12 119.5(5) . . ?
C60 C59 H59A 107.4 . . ?
C60 C59 H59B 107.4 . . ?
O12X C59X H59C 110.8 . . ?
O12X C59X H59D 110.8 . . ?
C60X C59X O12X 104.7(8) . . ?
C60X C59X H59C 110.8 . . ?
C60X C59X H59D 110.8 . . ?
H59C C59X H59D 108.9 . . ?
O13 C60 H60C 107.3 . . ?
O13 C60 H60D 107.3 . . ?
C59 C60 O13 120.0(6) . . ?
C59 C60 H60C 107.3 . . ?
C59 C60 H60D 107.3 . . ?
H60C C60 H60D 106.9 . . ?
O13 C61 C62 107.0(5) . . ?
O13 C61 H61C 110.3 . . ?
O13 C61 H61D 110.3 . . ?
C62 C61 H61C 110.3 . . ?
C62 C61 H61D 110.3 . . ?
H61C C61 H61D 108.6 . . ?
C17 C22 H22 118.4 . . ?
C17 C22 C21 123.2(4) . . ?
C21 C22 H22 118.4 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.5(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C11 C10 C9 122.3(5) . . ?
C1 C6 C5 113.6(4) . . ?
C1 C6 C7 120.3(4) . . ?
C5 C6 C7 125.6(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C9 120.4(7) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C27 C26 C25 122.6(4) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C25 122.3(4) . . ?
C2 C1 C6 123.5(4) . . ?
C2 C1 H1 118.2 . . ?
C6 C1 H1 118.2 . . ?
C2 C3 C4 115.2(5) . . ?
C2 C3 C32 118.8(5) . . ?
C4 C3 C32 125.7(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C6 C5 H5 118.3 . . ?
C4 C5 C6 123.4(4) . . ?
C4 C5 H5 118.3 . . ?
C6 C7 H7 114.5 . . ?
C8 C7 C6 131.0(5) . . ?
C8 C7 H7 114.5 . . ?
C7 C8 H8 113.7 . . ?
C7 C8 C9 132.6(5) . . ?
C9 C8 H8 113.7 . . ?
C14 C9 C10 116.1(6) . . ?
C14 C9 C8 120.6(6) . . ?
C8 C9 C10 123.2(5) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(6) . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 113.9(6) . . ?
C15 C12 C11 124.0(7) . . ?
C15 C12 C13 121.9(6) . . ?
C14 C13 C12 123.8(5) . . ?
C14 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C12 C15 H15 115.0 . . ?
C16 C15 C12 130.0(7) . . ?
C16 C15 H15 115.0 . . ?
C15 C16 H16 113.6 . . ?
C15 C16 C17 132.9(6) . . ?
C17 C16 H16 113.6 . . ?
C22 C17 C18 115.7(5) . . ?
C22 C17 C16 119.1(5) . . ?
C16 C17 C18 124.4(6) . . ?
C18 C19 H19 118.4 . . ?
C18 C19 C20 123.3(4) . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 115.5(5) . . ?
C19 C20 C23 125.1(4) . . ?
C23 C20 C21 119.2(5) . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C23 H23 113.8 . . ?
C24 C23 C20 132.5(4) . . ?
C24 C23 H23 113.8 . . ?
C23 C24 H24 114.7 . . ?
C23 C24 C25 130.6(4) . . ?
C25 C24 H24 114.7 . . ?
C30 C25 C26 114.1(4) . . ?
C24 C25 C26 122.5(4) . . ?
C24 C25 C30 123.1(4) . . ?
C26 C27 H27 118.4 . . ?
C26 C27 C28 123.1(5) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C31 122.5(5) . . ?
C29 C28 C27 113.7(5) . . ?
C29 C28 C31 123.5(5) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C28 C31 H31 114.4 . . ?
C32 C31 C28 131.2(5) . . ?
C32 C31 H31 114.4 . . ?
C3 C32 H32 113.7 . . ?
C31 C32 C3 132.7(5) . . ?
C31 C32 H32 113.7 . . ?
C3X C4X H4X 118.8 . . ?
C5X C4X H4X 118.8 . . ?
C5X C4X C3X 122.5(9) . . ?
C7X C8X H8X 113.0 . . ?
C7X C8X C9X 134.1(8) . . ?
C9X C8X H8X 113.0 . . ?
C13X C12X C11X 114.5(9) . . ?
C13X C12X C15X 122.4(9) . . ?
C15X C12X C11X 122.9(11) . . ?
C15X C16X H16X 114.7 . . ?
C15X C16X C17X 130.6(13) . . ?
C17X C16X H16X 114.7 . . ?
C19X C20X C21X 117.1(9) . . ?
C19X C20X C23X 125.3(7) . . ?
C23X C20X C21X 117.5(8) . . ?
C23X C24X H24X 115.0 . . ?
C23X C24X C25X 130.1(7) . . ?
C25X C24X H24X 115.0 . . ?
C27X C28X C29X 115.3(8) . . ?
C31X C28X C27X 121.7(9) . . ?
C31X C28X C29X 123.0(9) . . ?
C3X C32X H32X 113.5 . . ?
C31X C32X H32X 113.5 . . ?
C31X C32X C3X 133.0(10) . . ?
C1X C6X C5X 113.1(7) . . ?
C1X C6X C7X 122.0(7) . . ?
C7X C6X C5X 124.6(7) . . ?
C1X C2X H2X 119.1 . . ?
C1X C2X C3X 121.9(8) . . ?
C3X C2X H2X 119.1 . . ?
C9X C10X H10X 119.4 . . ?
C11X C10X H10X 119.4 . . ?
C11X C10X C9X 121.2(8) . . ?
C9X C14X H14X 119.6 . . ?
C13X C14X H14X 119.6 . . ?
C13X C14X C9X 120.9(10) . . ?
C17X C18X H18X 119.6 . . ?
C19X C18X H18X 119.6 . . ?
C19X C18X C17X 120.7(9) . . ?
C17X C22X H22X 117.4 . . ?
C17X C22X C21X 125.1(9) . . ?
C21X C22X H22X 117.4 . . ?
C25X C26X H26X 117.9 . . ?
C27X C26X H26X 117.9 . . ?
C27X C26X C25X 124.2(8) . . ?
C25X C30X H30X 118.0 . . ?
C29X C30X H30X 118.0 . . ?
C29X C30X C25X 124.0(7) . . ?
C6X C1X H1X 118.0 . . ?
C2X C1X C6X 123.9(7) . . ?
C2X C1X H1X 118.0 . . ?
C4X C3X C32X 123.6(8) . . ?
C2X C3X C4X 114.8(9) . . ?
C2X C3X C32X 121.2(9) . . ?
C4X C5X C6X 123.4(8) . . ?
C4X C5X H5X 118.3 . . ?
C6X C5X H5X 118.3 . . ?
C8X C7X C6X 131.2(7) . . ?
C8X C7X H7X 114.4 . . ?
C6X C7X H7X 114.4 . . ?
C8X C9X C10X 121.9(8) . . ?
C14X C9X C8X 121.4(9) . . ?
C14X C9X C10X 116.4(10) . . ?
C12X C11X H11X 118.5 . . ?
C10X C11X C12X 123.1(9) . . ?
C10X C11X H11X 118.5 . . ?
C12X C13X H13X 118.2 . . ?
C14X C13X C12X 123.7(10) . . ?
C14X C13X H13X 118.2 . . ?
C12X C15X H15X 113.7 . . ?
C16X C15X C12X 132.6(11) . . ?
C16X C15X H15X 113.7 . . ?
C16X C17X C18X 124.1(11) . . ?
C22X C17X C16X 120.0(10) . . ?
C22X C17X C18X 115.5(9) . . ?
C20X C19X H19X 118.3 . . ?
C18X C19X C20X 123.4(8) . . ?
C18X C19X H19X 118.3 . . ?
C20X C21X H21X 120.9 . . ?
C22X C21X C20X 118.1(10) . . ?
C22X C21X H21X 120.9 . . ?
C20X C23X H23X 114.1 . . ?
C24X C23X C20X 131.8(7) . . ?
C24X C23X H23X 114.1 . . ?
C24X C25X C26X 123.7(7) . . ?
C30X C25X C24X 122.5(7) . . ?
C30X C25X C26X 113.4(7) . . ?
C28X C27X H27X 119.3 . . ?
C26X C27X C28X 121.5(9) . . ?
C26X C27X H27X 119.3 . . ?
C28X C29X H29X 119.2 . . ?
C30X C29X C28X 121.6(8) . . ?
C30X C29X H29X 119.2 . . ?
C28X C31X H31X 113.1 . . ?
C32X C31X C28X 133.9(11) . . ?
C32X C31X H31X 113.1 . . ?

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
Na1 O1 C33 C34 -31.1(6) . . . . ?
Na1 O1 C44 C43 45.5(6) . . . . ?
Na1 O1X C33X C34X -43.3(9) . . . . ?
Na1 O1X C44X C43X 35.5(15) . . . . ?
Na1 O2 C35 C36 53.4(5) . . . . ?
Na1 O2 C34 C33 -59.3(5) . . . . ?
Na1 O2X C34X C33X -51.0(12) . . . . ?
Na1 O2X C35X C36X 38.5(12) . . . . ?
Na1 O3 C37 C38 -61.6(4) . . . . ?
Na1 O3 C36 C35 46.2(5) . . . . ?
Na1 O3X C36X C35X 58.1(14) . . . . ?
Na1 O3X C37X C38X 29.7(10) . . . . ?
Na1 O4 C38 C37 -30.8(5) . . . . ?
Na1 O4 C39 C40 39.3(7) . . . . ?
Na1 O4X C38X C37X 63.4(11) . . . . ?
Na1 O4X C39X C40X -54.9(18) . . . . ?
Na1 O5 C40 C39 45.8(4) . . . . ?
Na1 O5 C41 C42 43.9(6) . . . . ?
Na1 O5X C40X C39X -31.8(14) . . . . ?
Na1 O5X C41X C42X 22.7(17) . . . . ?
Na1 O6 C42 C41 34.8(6) . . . . ?
Na1 O6 C43 C44 44.8(5) . . . . ?
Na1 O7 C45 C46 -168.2(5) . . . . ?
Na1 O7 C48 C47 -175.9(5) . . . . ?
Na1 O7X C45X C46X -152.7(12) . . . . ?
Na1 O7X C48X C47X -176.5(11) . . . . ?
Na1 O8 C49 C50 -159.8(4) . . . . ?
Na1 O8 C52 C51 170.0(4) . . . . ?
Na1 O8X C49X C50X -152.2(10) . . . . ?
Na1 O8X C52X C51X 162.7(11) . . . . ?
Na1 C39X C40X O5X 27.2(12) . . . . ?
O1 C33 C34 O2 61.2(6) . . . . ?
O1 C44 C43 O6 -62.1(6) . . . . ?
O2 C35 C36 O3 -66.2(6) . . . . ?
O2X C34X C33X O1X 59.8(12) . . . . ?
O2X C35X C36X O3X -62.2(14) . . . . ?
O3 C37 C38 O4 60.4(5) . . . . ?
O3X C37X C38X Na1 -24.7(9) . . . . ?
O3X C37X C38X O4X -59.7(13) . . . . ?
O4 C39 C40 O5 -56.5(6) . . . . ?
O4X C39X C40X O5X 62(2) . . . . ?
O5 C41 C42 O6 -53.3(7) . . . . ?
O5X C41X C42X O6X -42.3(17) . . . . ?
O6X C43X C44X O1X -70.4(14) . . . . ?
O7 C45 C46 C47 -29.8(9) . . . . ?
O7X C45X C46X C47X -50.6(17) . . . . ?
O8 C49 C50 C51 -33.6(6) . . . . ?
O8X C49X C50X C51X -31.1(16) . . . . ?
C35 O2 C34 C33 174.9(5) . . . . ?
C33 O1 C44 C43 -171.9(5) . . . . ?
C34 O2 C35 C36 175.6(4) . . . . ?
C37 O3 C36 C35 174.6(4) . . . . ?
C36 O3 C37 C38 169.6(4) . . . . ?
C38 O4 C39 C40 -170.8(5) . . . . ?
C34X O2X C35X C36X 176.3(11) . . . . ?
C35X O2X C34X C33X 173.2(9) . . . . ?
C36X O3X C37X C38X -100.9(13) . . . . ?
C37X O3X C36X C35X -177.3(10) . . . . ?
C38X O4X C39X Na1 -159.5(15) . . . . ?
C38X O4X C39X C40X 145.6(16) . . . . ?
C33X O1X C44X C43X 177.0(9) . . . . ?
C43X O6X C42X C41X -78.8(13) . . . . ?
C44 O1 C33 C34 -175.5(4) . . . . ?
C44X O1X C33X C34X 172.9(11) . . . . ?
C45 O7 C48 C47 -21.8(8) . . . . ?
C45 C46 C47 C48 16.3(9) . . . . ?
C45X O7X C48X C47X -4.8(18) . . . . ?
C45X C46X C47X C48X 46.6(18) . . . . ?
C46 C47 C48 O7 2.5(9) . . . . ?
C46X C47X C48X O7X -29(2) . . . . ?
C48 O7 C45 C46 33.6(9) . . . . ?
C48X O7X C45X C46X 36.3(16) . . . . ?
C49 O8 C52 C51 -23.8(7) . . . . ?
C49 C50 C51 C52 20.0(7) . . . . ?
C49X O8X C52X C51X -20.9(16) . . . . ?
C49X C50X C51X C52X 19.8(17) . . . . ?
C50 C51 C52 O8 1.0(7) . . . . ?
C50X C51X C52X O8X -0.6(17) . . . . ?
C52 O8 C49 C50 34.4(6) . . . . ?
C52X O8X C49X C50X 30.6(15) . . . . ?
C39 O4 C38 C37 177.9(5) . . . . ?
C39X O4X C38X Na1 158.7(16) . . . . ?
C39X O4X C38X C37X -138.0(13) . . . . ?
C40 O5 C41 C42 -88.4(5) . . . . ?
C40X O5X C41X C42X -112.0(14) . . . . ?
C41 O5 C40 C39 179.5(4) . . . . ?
C41X O5X C40X C39X 109.7(14) . . . . ?
C42 O6 C43 C44 174.5(5) . . . . ?
C42X O6X C43X C44X 175.9(9) . . . . ?
C43 O6 C42 C41 -88.4(6) . . . . ?
Na2 O10X C54X C53X -66.7(10) . . . . ?
Na2 O10X C55X C56X -21.4(17) . . . . ?
Na2 O14X C62X C61X -31.7(12) . . . . ?
Na2 O14X C63X C64X -20.3(16) . . . . ?
Na2 O12X C58X C57X -3.1(13) . . . . ?
Na2 O12X C59X C60X -49.2(8) . . . . ?
Na2 O15 C65 C66 -161.9(6) . . . . ?
Na2 O15 C68 C67 -174.8(5) . . . . ?
Na2 O9X C64X C63X 8.2(18) . . . . ?
Na2 O9X C53X C54X -28.5(16) . . . . ?
Na2 O11X C56X C55X -47.7(16) . . . . ?
Na2 O11X C57X C58X 61.3(12) . . . . ?
Na2 O13X C61X C62X -66.2(13) . . . . ?
Na2 O13X C60X C59X 21.1(12) . . . . ?
Na2 O16 C69 C70 -120.6(9) . . . . ?
Na2 O16 C72 C71 126.9(6) . . . . ?
Na2 O16X C72X C71X 167.5(11) . . . . ?
Na2 O16X C69X C70X -147.3(16) . . . . ?
Na2 O9 C64 C63 2.1(11) . . . . ?
Na2 O9 C53 C54 -39.6(7) . . . . ?
Na2 O10 C54 C53 -61.6(5) . . . . ?
Na2 O10 C55 C56 38.1(5) . . . . ?
Na2 O11 C56 C55 54.0(6) . . . . ?
Na2 O11 C57 C58 -33.0(5) . . . . ?
Na2 O12 C58 C57 -55.4(6) . . . . ?
Na2 O12 C59 C60 38.5(7) . . . . ?
Na2 O13 C60 C59 1.4(10) . . . . ?
Na2 O13 C61 C62 -63.2(6) . . . . ?
Na2 O14 C62 C61 -29.7(9) . . . . ?
Na2 O14 C63 C64 25.6(8) . . . . ?
Na2 O15X C65X C66X -113.4(13) . . . . ?
Na2 O15X C68X C67X 112.5(12) . . . . ?
O10X C55X C56X O11X 49(2) . . . . ?
O14X C63X C64X O9X 8(2) . . . . ?
O15 C65 C66 C67 -22.9(9) . . . . ?
O9X C53X C54X O10X 67.1(15) . . . . ?
O11X C57X C58X O12X -43.2(16) . . . . ?
O13X C61X C62X O14X 67.7(15) . . . . ?
O13X C60X C59X O12X 14.5(13) . . . . ?
O16 C69 C70 C71 -29.8(15) . . . . ?
O16X C72X C71X C70X -13.2(16) . . . . ?
O9 C53 C54 O10 67.2(6) . . . . ?
O10 C55 C56 O11 -58.9(6) . . . . ?
O11 C57 C58 O12 58.8(6) . . . . ?
O12 C59 C60 O13 -28.0(11) . . . . ?
O14 C62 C61 O13 60.7(8) . . . . ?
O14 C63 C64 O9 -17.9(12) . . . . ?
O15X C65X C66X C67X -20.1(19) . . . . ?
C72X O16X C69X C70X 31(3) . . . . ?
C69X O16X C72X C71X -11(2) . . . . ?
C69X C70X C71X C72X 30(2) . . . . ?
C71X C70X C69X O16X -38(3) . . . . ?
C61X O13X C60X C59X 134.3(13) . . . . ?
C62X O14X C63X C64X 160.7(13) . . . . ?
C63X O14X C62X C61X 147.2(12) . . . . ?
C64X O9X C53X C54X -168.3(12) . . . . ?
C65X O15X C68X C67X -37.7(16) . . . . ?
C65X C66X C67X C68X -2.3(19) . . . . ?
C66X C67X C68X O15X 23.5(17) . . . . ?
C68X O15X C65X C66X 34.7(16) . . . . ?
C60X O13X C61X C62X 178.8(10) . . . . ?
C62 O14 C63 C64 175.5(7) . . . . ?
C63 O14 C62 C61 -179.4(5) . . . . ?
C64 O9 C53 C54 166.0(7) . . . . ?
C65 O15 C68 C67 18.2(7) . . . . ?
C65 C66 C67 C68 33.2(8) . . . . ?
C66 C67 C68 O15 -31.1(7) . . . . ?
C68 O15 C65 C66 3.4(9) . . . . ?
C69 O16 C72 C71 -34.3(10) . . . . ?
C69 C70 C71 C72 9.2(11) . . . . ?
C70 C71 C72 O16 15.0(8) . . . . ?
C72 O16 C69 C70 40.4(14) . . . . ?
C53 O9 C64 C63 158.2(8) . . . . ?
C53X O9X C64X C63X 150.8(15) . . . . ?
C54 O10 C55 C56 160.1(4) . . . . ?
C54X O10X C55X C56X 90.3(15) . . . . ?
C55 O10 C54 C53 174.2(4) . . . . ?
C55X O10X C54X C53X 173.1(10) . . . . ?
C56 O11 C57 C58 -179.8(5) . . . . ?
C56X O11X C57X C58X -174.8(12) . . . . ?
C57 O11 C56 C55 -159.7(4) . . . . ?
C57X O11X C56X C55X -166.5(13) . . . . ?
C58 O12 C59 C60 163.7(7) . . . . ?
C58X O12X C59X C60X 155.7(9) . . . . ?
C59 O12 C58 C57 179.3(5) . . . . ?
C59X O12X C58X C57X 151.3(10) . . . . ?
C60 O13 C61 C62 149.0(7) . . . . ?
C61 O13 C60 C59 147.0(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C3 C32 C31 -177.1(7) . . . . ?
C18 C19 C20 C21 1.4(7) . . . . ?
C18 C19 C20 C23 -173.1(5) . . . . ?
C10 C11 C12 C13 7.0(6) . . . . ?
C10 C11 C12 C15 -177.9(7) . . . . ?
C6 C7 C8 C9 -19.8(10) . . . . ?
C26 C27 C28 C29 5.1(8) . . . . ?
C26 C27 C28 C31 -179.9(6) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C32 -173.3(6) . . . . ?
C1 C6 C5 C4 -2.1(8) . . . . ?
C1 C6 C7 C8 168.8(6) . . . . ?
C3 C2 C1 C6 -3.5(9) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C3 C32 C31 9.7(12) . . . . ?
C5 C6 C1 C2 4.1(8) . . . . ?
C5 C6 C7 C8 -19.6(10) . . . . ?
C7 C6 C1 C2 176.7(5) . . . . ?
C7 C6 C5 C4 -174.3(5) . . . . ?
C7 C8 C9 C10 -18.0(9) . . . . ?
C7 C8 C9 C14 165.6(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C9 C14 C13 C12 0.1(10) . . . . ?
C11 C10 C9 C14 -6.7(7) . . . . ?
C11 C10 C9 C8 176.9(4) . . . . ?
C11 C12 C13 C14 -6.9(7) . . . . ?
C11 C12 C15 C16 21.5(16) . . . . ?
C12 C15 C16 C17 22.6(18) . . . . ?
C13 C14 C9 C10 6.7(9) . . . . ?
C13 C14 C9 C8 -176.7(5) . . . . ?
C13 C12 C15 C16 -163.7(10) . . . . ?
C15 C12 C13 C14 177.8(8) . . . . ?
C15 C16 C17 C22 -177.0(9) . . . . ?
C15 C16 C17 C18 13.8(11) . . . . ?
C17 C22 C21 C20 0.7(8) . . . . ?
C17 C18 C19 C20 -2.0(8) . . . . ?
C19 C18 C17 C22 1.9(7) . . . . ?
C19 C18 C17 C16 171.4(5) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C19 C20 C23 C24 -17.3(9) . . . . ?
C20 C23 C24 C25 -20.4(10) . . . . ?
C21 C22 C17 C18 -1.3(8) . . . . ?
C21 C22 C17 C16 -171.4(5) . . . . ?
C21 C20 C23 C24 168.4(6) . . . . ?
C23 C20 C21 C22 174.1(5) . . . . ?
C23 C24 C25 C26 -18.1(9) . . . . ?
C23 C24 C25 C30 168.2(5) . . . . ?
C25 C26 C27 C28 1.4(9) . . . . ?
C25 C30 C29 C28 0.3(8) . . . . ?
C27 C26 C25 C30 -7.0(7) . . . . ?
C27 C26 C25 C24 178.7(5) . . . . ?
C27 C28 C29 C30 -6.0(8) . . . . ?
C27 C28 C31 C32 24.8(11) . . . . ?
C28 C31 C32 C3 20.8(13) . . . . ?
C29 C30 C25 C26 6.2(7) . . . . ?
C29 C30 C25 C24 -179.6(5) . . . . ?
C29 C28 C31 C32 -160.8(7) . . . . ?
C31 C28 C29 C30 179.1(6) . . . . ?
C32 C3 C4 C5 174.7(6) . . . . ?
C1X C6X C5X C4X -4.4(11) . . . . ?
C1X C6X C7X C8X 167.0(8) . . . . ?
C1X C2X C3X C4X -3.2(13) . . . . ?
C1X C2X C3X C32X -176.9(9) . . . . ?
C3X C4X C5X C6X -1.4(12) . . . . ?
C3X C32X C31X C28X 18(3) . . . . ?
C3X C2X C1X C6X -2.9(12) . . . . ?
C5X C4X C3X C32X 178.8(10) . . . . ?
C5X C4X C3X C2X 5.2(13) . . . . ?
C5X C6X C1X C2X 6.5(10) . . . . ?
C5X C6X C7X C8X -19.8(13) . . . . ?
C7X C8X C9X C10X -18.1(14) . . . . ?
C7X C8X C9X C14X 167.8(9) . . . . ?
C7X C6X C1X C2X -179.6(7) . . . . ?
C7X C6X C5X C4X -178.1(7) . . . . ?
C9X C8X C7X C6X -18.7(15) . . . . ?
C9X C10X C11X C12X 1.3(11) . . . . ?
C9X C14X C13X C12X -2.1(18) . . . . ?
C11X C12X C13X C14X -2.5(17) . . . . ?
C11X C12X C15X C16X 20(2) . . . . ?
C11X C10X C9X C8X 179.7(7) . . . . ?
C11X C10X C9X C14X -5.9(11) . . . . ?
C13X C12X C11X C10X 2.9(12) . . . . ?
C13X C12X C15X C16X -164.9(17) . . . . ?
C13X C14X C9X C8X -179.3(9) . . . . ?
C13X C14X C9X C10X 6.2(13) . . . . ?
C15X C12X C11X C10X 178.2(7) . . . . ?
C15X C12X C13X C14X -177.9(10) . . . . ?
C15X C16X C17X C18X 17(3) . . . . ?
C15X C16X C17X C22X -170.8(19) . . . . ?
C17X C16X C15X C12X 22(4) . . . . ?
C17X C18X C19X C20X 0.0(12) . . . . ?
C17X C22X C21X C20X 3.3(15) . . . . ?
C19X C20X C21X C22X -1.1(13) . . . . ?
C19X C20X C23X C24X -19.1(17) . . . . ?
C19X C18X C17X C16X 174.7(13) . . . . ?
C19X C18X C17X C22X 2.0(12) . . . . ?
C21X C20X C19X C18X -0.4(13) . . . . ?
C21X C20X C23X C24X 164.4(10) . . . . ?
C21X C22X C17X C16X -176.8(14) . . . . ?
C21X C22X C17X C18X -3.7(14) . . . . ?
C23X C20X C19X C18X -176.9(8) . . . . ?
C23X C20X C21X C22X 175.7(9) . . . . ?
C23X C24X C25X C26X -13.3(16) . . . . ?
C23X C24X C25X C30X 174.2(10) . . . . ?
C25X C24X C23X C20X -23.3(18) . . . . ?
C25X C26X C27X C28X 1.1(17) . . . . ?
C25X C30X C29X C28X -1.5(15) . . . . ?
C27X C28X C29X C30X -1.5(16) . . . . ?
C27X C28X C31X C32X 21(2) . . . . ?
C27X C26X C25X C24X -176.9(10) . . . . ?
C27X C26X C25X C30X -3.8(14) . . . . ?
C29X C28X C27X C26X 1.7(16) . . . . ?
C29X C28X C31X C32X -161.0(15) . . . . ?
C29X C30X C25X C24X 177.2(10) . . . . ?
C29X C30X C25X C26X 4.1(13) . . . . ?
C31X C28X C27X C26X 179.7(11) . . . . ?
C31X C28X C29X C30X -179.5(11) . . . . ?
C31X C32X C3X C4X 14(2) . . . . ?
C31X C32X C3X C2X -172.9(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 0.484 0.155 0.843 115.2 39.4 '1 C4H8O'
2 0.516 0.845 0.157 115.2 39.4 '1 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
