# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1841065'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form
_vrf_PLAT601_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        
RESPONSE: The [6]paracyclophenylene single 
crystal measured was grown by solvent free,
solid-state sublimation method under vacuum, excluding 
the presence of any solvents.  
In the refinement, all residual electron 
density peaks are associated with chemical
bonds and not with the inner cavity of 
[6]CPP. SQUEEZE analysis of the voids 
was performed in PLATON and
confirmed that no electron density was 
found in the void. 
;

_vrf_PLAT911_1                   
;
RESPONSE: 
Data completeness is 98.2%, which is enough 
to guarantee a very good data refinement.
;

_vrf_PLAT933_1                   
;
RESPONSE:  
Reflection -1 1 2 was
omitted during refinement since 
it was truncated by the beam stop.
;

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


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24'
_chemical_formula_sum            'C36 H24'
_chemical_formula_weight         456.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   11.1772(5)
_cell_length_b                   10.3120(4)
_cell_length_c                   11.2725(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.3290(10)
_cell_angle_gamma                90
_cell_volume                     1246.85(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      72.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   0.9326
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_monochromator  mirrors

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10681
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.121
_diffrn_reflns_theta_max         72.086
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2409
_reflns_number_gt                2278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.7401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2409
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.82755(12) 0.22006(13) 0.64322(12) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.831695 0.134097 0.614336 0.024 Uiso 1 1 calc R U . . .
C2 C 0.88990(11) 0.31854(13) 0.60200(12) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.935977 0.299527 0.545013 0.024 Uiso 1 1 calc R U . . .
C3 C 0.88565(11) 0.44683(13) 0.64383(11) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.84294(12) 0.46316(13) 0.74870(12) 0.0212(3) Uani 1 1 d . . . . .
H4 H 0.857514 0.542913 0.792603 0.025 Uiso 1 1 calc R U . . .
C5 C 0.77976(12) 0.36442(13) 0.78907(12) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.750826 0.377892 0.859692 0.026 Uiso 1 1 calc R U . . .
C6 C 0.75799(12) 0.24526(13) 0.72736(11) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.83144(11) 0.54174(13) 0.43433(12) 0.0188(3) Uani 1 1 d . . . . .
H7 H 0.843518 0.460821 0.399091 0.023 Uiso 1 1 calc R U . . .
C8 C 0.76528(12) 0.63872(12) 0.35888(12) 0.0191(3) Uani 1 1 d . . . . .
H8 H 0.732033 0.623108 0.272814 0.023 Uiso 1 1 calc R U . . .
C9 C 0.74666(12) 0.75957(13) 0.40767(12) 0.0192(3) Uani 1 1 d . . . . .
C10 C 0.82053(12) 0.78682(13) 0.52828(12) 0.0210(3) Uani 1 1 d . . . . .
H10 H 0.825708 0.873382 0.558141 0.025 Uiso 1 1 calc R U . . .
C11 C 0.88587(11) 0.68973(13) 0.60431(12) 0.0203(3) Uani 1 1 d . . . . .
H11 H 0.934439 0.710293 0.685772 0.024 Uiso 1 1 calc R U . . .
C12 C 0.88098(11) 0.56103(12) 0.56206(12) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.62550(12) 0.82587(12) 0.35134(12) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.55711(13) 0.81238(13) 0.22646(12) 0.0216(3) Uani 1 1 d . . . . .
H14 H 0.599987 0.804340 0.165035 0.026 Uiso 1 1 calc R U . . .
C15 C 0.42773(13) 0.81067(13) 0.19199(12) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.383058 0.801357 0.107270 0.026 Uiso 1 1 calc R U . . .
C16 C 0.36198(12) 0.82258(12) 0.28120(12) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.43000(12) 0.86564(12) 0.39811(12) 0.0200(3) Uani 1 1 d . . . . .
H17 H 0.387038 0.894378 0.454987 0.024 Uiso 1 1 calc R U . . .
C18 C 0.55927(12) 0.86715(12) 0.43258(12) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.603459 0.896733 0.512733 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3838(19) . ?
C1 C6 1.4094(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4097(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4040(18) . ?
C3 C12 1.4873(18) . ?
C4 C5 1.3867(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3992(19) . ?
C5 H5 0.9500 . ?
C6 C16 1.4913(18) 3_666 ?
C7 C8 1.3844(18) . ?
C7 C12 1.4039(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4011(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4064(18) . ?
C9 C13 1.4904(18) . ?
C10 C11 1.3850(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4059(18) . ?
C11 H11 0.9500 . ?
C13 C18 1.3959(18) . ?
C13 C14 1.4073(18) . ?
C14 C15 1.3880(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.4079(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3959(19) . ?
C17 C18 1.3869(19) . ?
C17 H17 0.9500 . ?
C18 H18 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
C2 C1 C6 121.05(12) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 120.59(12) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.46(12) . . ?
C4 C3 C12 117.77(11) . . ?
C2 C3 C12 122.30(11) . . ?
C5 C4 C3 120.88(12) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.01(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 116.41(12) . . ?
C5 C6 C16 118.14(11) . 3_666 ?
C1 C6 C16 121.74(12) . 3_666 ?
C8 C7 C12 121.08(12) . . ?
C8 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C7 C8 C9 120.93(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 116.46(12) . . ?
C8 C9 C13 117.28(11) . . ?
C10 C9 C13 122.43(12) . . ?
C11 C10 C9 121.19(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.61(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 116.60(12) . . ?
C7 C12 C3 117.29(11) . . ?
C11 C12 C3 123.11(11) . . ?
C18 C13 C14 116.57(12) . . ?
C18 C13 C9 116.51(11) . . ?
C14 C13 C9 123.62(12) . . ?
C15 C14 C13 120.76(12) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.73(12) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 116.55(12) . . ?
C17 C16 C6 116.84(11) . 3_666 ?
C15 C16 C6 123.60(12) . 3_666 ?
C18 C17 C16 121.07(12) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 121.04(12) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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 1841066'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

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


_vrf_PLAT933_2                   
;
RESPONSE:  
Reflection 1 1 7, 0 1 1 and 2 2 4 are
omitted during refinement since 
they were truncated by the beam stop.
;

_vrf_PLAT911_2                   
;
RESPONSE: 
Data completeness is 98.8%, which is enough 
to guarantee a very good data refinement.
;

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

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24, C20 H40 Na O8, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H80 Na O10'
_chemical_formula_weight         1032.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   10.1288(4)
_cell_length_b                   17.2370(6)
_cell_length_c                   16.0129(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.514(2)
_cell_angle_gamma                90
_cell_volume                     2729.28(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9527
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      73.00

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   0.8051
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_monochromator  mirrors

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72274
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.471
_diffrn_reflns_theta_max         73.533
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5438
_reflns_number_gt                4625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+1.9325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5438
_refine_ls_number_parameters     386
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.000000 0.500000 1.000000 0.0160(2) Uani 1 2 d S . P . .
O2 O 0.88817(12) 0.41076(7) 0.86138(9) 0.0261(3) Uani 1 1 d . . . . .
O3 O 1.16689(12) 0.40309(8) 0.93182(8) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.71913(12) 0.48673(8) 0.95195(8) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.72062(18) 0.53986(10) 0.68402(11) 0.0480(4) Uani 1 1 d . . . . .
C1 C 0.6640(2) 0.59334(11) 0.29781(12) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.614295 0.581963 0.241715 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6356(2) 0.66083(11) 0.33708(12) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.566918 0.694479 0.307502 0.032 Uiso 1 1 calc R U . . .
C3 C 0.70660(18) 0.68087(10) 0.42018(12) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.82886(19) 0.63924(11) 0.44932(13) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.893241 0.658241 0.497139 0.036 Uiso 1 1 calc R U . . .
C5 C 0.85634(18) 0.57197(12) 0.40990(13) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.939315 0.545782 0.431248 0.035 Uiso 1 1 calc R U . . .
C6 C 0.76443(18) 0.54077(11) 0.33848(12) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.50639(19) 0.75021(10) 0.45523(12) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.473848 0.767979 0.398332 0.031 Uiso 1 1 calc R U . . .
C8 C 0.42185(18) 0.75218(11) 0.51170(12) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.332474 0.771465 0.492885 0.032 Uiso 1 1 calc R U . . .
C9 C 0.46455(18) 0.72616(10) 0.59742(12) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.60598(19) 0.71884(10) 0.62577(12) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.643792 0.715508 0.685378 0.031 Uiso 1 1 calc R U . . .
C11 C 0.69031(18) 0.71644(10) 0.56903(12) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.784830 0.710584 0.590552 0.031 Uiso 1 1 calc R U . . .
C12 C 0.64057(18) 0.72242(10) 0.47961(12) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.37255(18) 0.68585(10) 0.64180(12) 0.0252(4) Uani 1 1 d . . . . .
C14 C 0.24007(19) 0.66539(11) 0.59842(12) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.190426 0.699966 0.557050 0.032 Uiso 1 1 calc R U . . .
C15 C 0.18136(18) 0.59644(11) 0.61481(12) 0.0266(4) Uani 1 1 d . . . . .
H15 H 0.092297 0.584607 0.584373 0.032 Uiso 1 1 calc R U . . .
C16 C 0.25072(18) 0.54284(11) 0.67597(12) 0.0249(4) Uani 1 1 d . . . . .
C17 C 0.36245(18) 0.57465(11) 0.73462(11) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.397862 0.547835 0.786465 0.030 Uiso 1 1 calc R U . . .
C18 C 0.42120(19) 0.64364(11) 0.71837(11) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.495872 0.663321 0.759341 0.030 Uiso 1 1 calc R U . . .
C19 C 0.64469(17) 0.55370(11) 0.96594(12) 0.0252(4) Uani 1 1 d . . . . .
H19A H 0.546852 0.541684 0.954705 0.030 Uiso 1 1 calc R U . . .
H19B H 0.658990 0.596092 0.927129 0.030 Uiso 1 1 calc R U . . .
C20 C 0.66832(18) 0.45194(12) 0.87090(12) 0.0297(4) Uani 1 1 d . . . . .
H20A H 0.669824 0.489812 0.824633 0.036 Uiso 1 1 calc R U . . .
H20B H 0.573815 0.434742 0.866551 0.036 Uiso 1 1 calc R U . . .
C21 C 0.75617(19) 0.38391(12) 0.86251(14) 0.0320(4) Uani 1 1 d . . . . .
H21A H 0.759760 0.348037 0.911236 0.038 Uiso 1 1 calc R U . . .
H21B H 0.718302 0.355441 0.808986 0.038 Uiso 1 1 calc R U . . .
C22 C 0.97159(19) 0.34876(11) 0.84440(13) 0.0303(4) Uani 1 1 d . . . . .
H22A H 0.933296 0.326122 0.787482 0.036 Uiso 1 1 calc R U . . .
H22B H 0.975900 0.307549 0.887967 0.036 Uiso 1 1 calc R U . . .
C23 C 1.11012(19) 0.37966(11) 0.84663(12) 0.0273(4) Uani 1 1 d . . . . .
H23A H 1.166988 0.339033 0.828412 0.033 Uiso 1 1 calc R U . . .
H23B H 1.105120 0.424399 0.807297 0.033 Uiso 1 1 calc R U . . .
C24 C 1.30597(17) 0.42239(10) 0.94307(12) 0.0242(4) Uani 1 1 d . . . . .
H24A H 1.317604 0.465381 0.904303 0.029 Uiso 1 1 calc R U . . .
H24B H 1.357825 0.377010 0.929897 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6116(3) 0.51738(16) 0.61504(19) 0.0515(6) Uani 1 1 d . . . . .
H29A H 0.584183 0.562096 0.576376 0.062 Uiso 1 1 calc R U . . .
H29B H 0.532736 0.501358 0.638181 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6539(3) 0.45290(17) 0.5670(2) 0.0550(7) Uani 1 1 d . . . . .
H30A H 0.666518 0.470263 0.510287 0.066 Uiso 1 1 calc R U . . .
H30B H 0.587055 0.410134 0.559029 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7880(3) 0.42806(16) 0.62448(18) 0.0507(6) Uani 1 1 d . . . . .
H31A H 0.774242 0.387520 0.665566 0.061 Uiso 1 1 calc R U . . .
H31B H 0.851701 0.408533 0.590396 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8375(3) 0.50191(15) 0.66927(17) 0.0484(6) Uani 1 1 d . . . . .
H32A H 0.901755 0.491073 0.724024 0.058 Uiso 1 1 calc R U . . .
H32B H 0.883451 0.534341 0.633164 0.058 Uiso 1 1 calc R U . . .
O1 O 0.9784(2) 0.39429(13) 1.08781(14) 0.0422(5) Uani 0.85 1 d D U P A 1
C25 C 1.0925(3) 0.35139(17) 1.13196(18) 0.0384(6) Uani 0.85 1 d D U P A 1
H25A H 1.163936 0.387107 1.161739 0.046 Uiso 0.85 1 calc R U P A 1
H25B H 1.130035 0.319593 1.091123 0.046 Uiso 0.85 1 calc R U P A 1
C26 C 1.0440(3) 0.2986(3) 1.1974(3) 0.0470(9) Uani 0.85 1 d D U P A 1
H26A H 1.070711 0.244047 1.191146 0.056 Uiso 0.85 1 calc R U P A 1
H26B H 1.082269 0.315915 1.256653 0.056 Uiso 0.85 1 calc R U P A 1
C27 C 0.8926(3) 0.3070(2) 1.1762(2) 0.0359(7) Uani 0.85 1 d D U P A 1
H27A H 0.855672 0.305952 1.228597 0.043 Uiso 0.85 1 calc R U P A 1
H27B H 0.849554 0.265319 1.137085 0.043 Uiso 0.85 1 calc R U P A 1
C28 C 0.8719(4) 0.38579(18) 1.1330(3) 0.0317(7) Uani 0.85 1 d D U P A 1
H28A H 0.782603 0.388219 1.092871 0.038 Uiso 0.85 1 calc R U P A 1
H28B H 0.876541 0.427466 1.176062 0.038 Uiso 0.85 1 calc R U P A 1
O1X O 0.9330(11) 0.3609(7) 1.0700(7) 0.0339(18) Uani 0.15 1 d D U P A 2
C25X C 1.0456(16) 0.3143(11) 1.0927(10) 0.046(2) Uani 0.15 1 d D U P A 2
H25C H 1.124071 0.337889 1.074667 0.055 Uiso 0.15 1 calc R U P A 2
H25D H 1.028335 0.262412 1.066164 0.055 Uiso 0.15 1 calc R U P A 2
C26X C 1.0713(19) 0.3086(18) 1.1908(13) 0.044(2) Uani 0.15 1 d D U P A 2
H26C H 1.118119 0.259861 1.212512 0.052 Uiso 0.15 1 calc R U P A 2
H26D H 1.123191 0.353549 1.219264 0.052 Uiso 0.15 1 calc R U P A 2
C27X C 0.9260(19) 0.3095(14) 1.2009(12) 0.041(2) Uani 0.15 1 d D U P A 2
H27C H 0.882261 0.258447 1.186561 0.049 Uiso 0.15 1 calc R U P A 2
H27D H 0.920379 0.323866 1.259905 0.049 Uiso 0.15 1 calc R U P A 2
C28X C 0.864(3) 0.3694(15) 1.1390(16) 0.037(2) Uani 0.15 1 d D U P A 2
H28C H 0.765662 0.360305 1.119016 0.044 Uiso 0.15 1 calc R U P A 2
H28D H 0.878277 0.421869 1.164550 0.044 Uiso 0.15 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 2.3407(19) . ?
Na1 O1 2.3407(19) 3_767 ?
Na1 O2 2.7362(13) . ?
Na1 O2 2.7362(13) 3_767 ?
Na1 O3 2.7640(12) . ?
Na1 O3 2.7640(12) 3_767 ?
Na1 O4 2.7909(13) 3_767 ?
Na1 O4 2.7909(13) . ?
Na1 O1X 2.792(11) . ?
Na1 O1X 2.792(11) 3_767 ?
O2 C21 1.419(2) . ?
O2 C22 1.425(2) . ?
O3 C23 1.419(2) . ?
O3 C24 1.420(2) . ?
O4 C20 1.421(2) . ?
O4 C19 1.423(2) . ?
O5 C32 1.416(3) . ?
O5 C29 1.436(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.412(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 C12 1.463(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.462(3) 3_666 ?
C7 C8 1.374(3) . ?
C7 C12 1.414(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 C13 1.464(3) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.415(3) . ?
C13 C18 1.419(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.492(3) 3_767 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.496(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.494(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 C30 1.468(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.493(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1 C25 1.424(3) . ?
O1 C28 1.431(3) . ?
C25 C26 1.546(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.503(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1X C25X 1.377(13) . ?
O1X C28X 1.437(16) . ?
C25X C26X 1.539(17) . ?
C25X H25C 0.9900 . ?
C25X H25D 0.9900 . ?
C26X C27X 1.514(17) . ?
C26X H26C 0.9900 . ?
C26X H26D 0.9900 . ?
C27X C28X 1.475(17) . ?
C27X H27C 0.9900 . ?
C27X H27D 0.9900 . ?
C28X H28C 0.9900 . ?
C28X H28D 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 O1 180.00(8) . 3_767 ?
O1 Na1 O2 88.48(7) . . ?
O1 Na1 O2 91.51(7) 3_767 . ?
O1 Na1 O2 91.52(7) . 3_767 ?
O1 Na1 O2 88.48(7) 3_767 3_767 ?
O2 Na1 O2 180.0 . 3_767 ?
O1 Na1 O3 84.93(5) . . ?
O1 Na1 O3 95.07(5) 3_767 . ?
O2 Na1 O3 61.37(4) . . ?
O2 Na1 O3 118.63(4) 3_767 . ?
O1 Na1 O3 95.08(5) . 3_767 ?
O1 Na1 O3 84.92(5) 3_767 3_767 ?
O2 Na1 O3 118.63(4) . 3_767 ?
O2 Na1 O3 61.37(4) 3_767 3_767 ?
O3 Na1 O3 180.0 . 3_767 ?
O1 Na1 O4 96.92(6) . 3_767 ?
O1 Na1 O4 83.08(6) 3_767 3_767 ?
O2 Na1 O4 119.20(4) . 3_767 ?
O2 Na1 O4 60.80(4) 3_767 3_767 ?
O3 Na1 O4 58.96(4) . 3_767 ?
O3 Na1 O4 121.04(4) 3_767 3_767 ?
O1 Na1 O4 83.08(6) . . ?
O1 Na1 O4 96.92(6) 3_767 . ?
O2 Na1 O4 60.80(4) . . ?
O2 Na1 O4 119.20(4) 3_767 . ?
O3 Na1 O4 121.04(4) . . ?
O3 Na1 O4 58.96(4) 3_767 . ?
O4 Na1 O4 180.0 3_767 . ?
O2 Na1 O1X 75.5(2) . . ?
O2 Na1 O1X 104.5(2) 3_767 . ?
O3 Na1 O1X 82.1(2) . . ?
O3 Na1 O1X 97.9(2) 3_767 . ?
O4 Na1 O1X 106.3(2) 3_767 . ?
O4 Na1 O1X 73.7(2) . . ?
O1 Na1 O1X 166.5(2) . 3_767 ?
O1 Na1 O1X 13.5(2) 3_767 3_767 ?
O2 Na1 O1X 104.5(2) . 3_767 ?
O2 Na1 O1X 75.5(2) 3_767 3_767 ?
O3 Na1 O1X 97.9(2) . 3_767 ?
O3 Na1 O1X 82.1(2) 3_767 3_767 ?
O4 Na1 O1X 73.7(2) 3_767 3_767 ?
O4 Na1 O1X 106.3(2) . 3_767 ?
O1X Na1 O1X 180.0 . 3_767 ?
C21 O2 C22 110.93(14) . . ?
C21 O2 Na1 113.49(10) . . ?
C22 O2 Na1 114.72(10) . . ?
C23 O3 C24 111.87(13) . . ?
C23 O3 Na1 113.36(10) . . ?
C24 O3 Na1 118.88(10) . . ?
C20 O4 C19 112.76(14) . . ?
C20 O4 Na1 115.61(10) . . ?
C19 O4 Na1 115.68(10) . . ?
C32 O5 C29 106.16(19) . . ?
C2 C1 C6 122.03(18) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C3 121.44(17) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 114.57(17) . . ?
C2 C3 C12 121.45(17) . . ?
C4 C3 C12 121.51(17) . . ?
C5 C4 C3 121.56(18) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.84(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 114.27(17) . . ?
C1 C6 C16 121.27(17) . 3_666 ?
C5 C6 C16 122.05(17) . 3_666 ?
C8 C7 C12 121.71(17) . . ?
C8 C7 H7 119.1 . . ?
C12 C7 H7 119.1 . . ?
C7 C8 C9 121.72(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 114.50(16) . . ?
C10 C9 C13 120.66(17) . . ?
C8 C9 C13 121.78(17) . . ?
C11 C10 C9 121.48(17) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 122.02(17) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C11 114.47(16) . . ?
C7 C12 C3 122.25(17) . . ?
C11 C12 C3 120.65(17) . . ?
C14 C13 C18 114.27(17) . . ?
C14 C13 C9 121.03(17) . . ?
C18 C13 C9 121.62(17) . . ?
C15 C14 C13 121.55(17) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.58(17) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 114.29(17) . . ?
C17 C16 C6 121.89(17) . 3_666 ?
C15 C16 C6 120.92(17) . 3_666 ?
C18 C17 C16 121.63(17) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 121.44(17) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
O4 C19 C24 107.52(14) . 3_767 ?
O4 C19 H19A 110.2 . . ?
C24 C19 H19A 110.2 3_767 . ?
O4 C19 H19B 110.2 . . ?
C24 C19 H19B 110.2 3_767 . ?
H19A C19 H19B 108.5 . . ?
O4 C20 C21 107.95(16) . . ?
O4 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O4 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C20 109.03(15) . . ?
O2 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
O2 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 C23 108.71(15) . . ?
O2 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O3 C23 C22 107.89(15) . . ?
O3 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
O3 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O3 C24 C19 107.55(14) . 3_767 ?
O3 C24 H24A 110.2 . . ?
C19 C24 H24A 110.2 3_767 . ?
O3 C24 H24B 110.2 . . ?
C19 C24 H24B 110.2 3_767 . ?
H24A C24 H24B 108.5 . . ?
O5 C29 C30 110.2(2) . . ?
O5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 102.6(2) . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 102.3(2) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O5 C32 C31 105.6(2) . . ?
O5 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O5 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
C25 O1 C28 108.4(2) . . ?
C25 O1 Na1 122.07(16) . . ?
C28 O1 Na1 124.21(16) . . ?
O1 C25 C26 107.4(2) . . ?
O1 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
O1 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C27 C26 C25 104.4(3) . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 C28 102.8(3) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O1 C28 C27 106.1(2) . . ?
O1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C25X O1X C28X 111.7(12) . . ?
C25X O1X Na1 110.3(10) . . ?
C28X O1X Na1 115.0(12) . . ?
O1X C25X C26X 104.7(12) . . ?
O1X C25X H25C 110.8 . . ?
C26X C25X H25C 110.8 . . ?
O1X C25X H25D 110.8 . . ?
C26X C25X H25D 110.8 . . ?
H25C C25X H25D 108.9 . . ?
C27X C26X C25X 98.9(13) . . ?
C27X C26X H26C 112.0 . . ?
C25X C26X H26C 112.0 . . ?
C27X C26X H26D 112.0 . . ?
C25X C26X H26D 112.0 . . ?
H26C C26X H26D 109.7 . . ?
C28X C27X C26X 102.6(15) . . ?
C28X C27X H27C 111.2 . . ?
C26X C27X H27C 111.2 . . ?
C28X C27X H27D 111.2 . . ?
C26X C27X H27D 111.2 . . ?
H27C C27X H27D 109.2 . . ?
O1X C28X C27X 103.7(13) . . ?
O1X C28X H28C 111.0 . . ?
C27X C28X H28C 111.0 . . ?
O1X C28X H28D 111.0 . . ?
C27X C28X H28D 111.0 . . ?
H28C C28X H28D 109.0 . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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 1841067'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

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

_vrf_PLAT911_3                   
;
RESPONSE: 
Data completeness is 98.4% (sinth/lambda=0.6), which is enough 
to guarantee a very good data refinement.
;

_vrf_PLAT933_3                   
;
RESPONSE:  
Reflection -1 0 1 is
omitted during refinement since 
it was truncated by the beam stop.
;

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

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24, 2(C16 H32 K O7), 2(C4 H8 O)'
_chemical_formula_sum            'C76 H104 K2 O16'
_chemical_formula_weight         1351.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   10.1496(2)
_cell_length_b                   23.2584(6)
_cell_length_c                   15.4171(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7840(10)
_cell_angle_gamma                90
_cell_volume                     3596.73(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      74.52

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   0.8587
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.700
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_monochromator  mirrors

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63334
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         74.511
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6892
_reflns_number_gt                5584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V.8.37A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2016.9-0 (Bruker AXS Inc., 2016)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+2.4111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6892
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73160(4) 0.35480(2) 0.34884(2) 0.02338(10) Uani 1 1 d . . . . .
O1 O 0.89389(13) 0.25890(5) 0.33196(9) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.62092(13) 0.25774(5) 0.25806(8) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.47174(12) 0.35925(5) 0.26024(8) 0.0274(3) Uani 1 1 d . . . . .
O4 O 0.55759(12) 0.44199(5) 0.38806(8) 0.0250(3) Uani 1 1 d . . . . .
O5 O 0.83227(12) 0.44286(5) 0.46423(8) 0.0277(3) Uani 1 1 d . . . . .
O6 O 0.97724(13) 0.33791(6) 0.46683(9) 0.0313(3) Uani 1 1 d . . . . .
O7 O 0.62019(17) 0.31434(7) 0.48919(10) 0.0512(4) Uani 1 1 d . . . . .
O8 O 0.19744(15) 0.38396(7) 0.07681(12) 0.0503(4) Uani 1 1 d . . . . .
C1 C 0.88390(19) 0.37147(8) 0.18337(12) 0.0263(4) Uani 1 1 d . . . . .
H1 H 0.923953 0.334513 0.184439 0.032 Uiso 1 1 calc R U . . .
C2 C 0.94364(19) 0.41355(8) 0.23817(11) 0.0255(4) Uani 1 1 d . . . . .
H2 H 1.023845 0.404881 0.276282 0.031 Uiso 1 1 calc R U . . .
C3 C 0.88857(18) 0.47013(7) 0.23954(11) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.75193(18) 0.47307(8) 0.20192(12) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.700799 0.505342 0.214684 0.030 Uiso 1 1 calc R U . . .
C5 C 0.69146(18) 0.43088(8) 0.14780(12) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.599461 0.434371 0.124910 0.030 Uiso 1 1 calc R U . . .
C6 C 0.76356(18) 0.38176(7) 0.12502(12) 0.0247(4) Uani 1 1 d . . . . .
C7 C 1.11271(18) 0.51616(8) 0.27052(11) 0.0243(4) Uani 1 1 d . . . . .
H7 H 1.152695 0.482741 0.298588 0.029 Uiso 1 1 calc R U . . .
C8 C 1.19335(18) 0.55866(8) 0.24664(11) 0.0246(4) Uani 1 1 d . . . . .
H8 H 1.287294 0.553912 0.259200 0.030 Uiso 1 1 calc R U . . .
C9 C 1.14091(18) 0.60975(7) 0.20359(11) 0.0229(4) Uani 1 1 d . . . . .
C10 C 1.00415(18) 0.61961(7) 0.20938(12) 0.0242(4) Uani 1 1 d . . . . .
H10 H 0.967588 0.656749 0.196125 0.029 Uiso 1 1 calc R U . . .
C11 C 0.92356(18) 0.57697(7) 0.23357(11) 0.0237(4) Uani 1 1 d . . . . .
H11 H 0.832778 0.585576 0.236266 0.028 Uiso 1 1 calc R U . . .
C12 C 0.97117(18) 0.52023(7) 0.25481(11) 0.0220(4) Uani 1 1 d . . . . .
C13 C 1.20813(18) 0.63796(7) 0.13948(11) 0.0230(4) Uani 1 1 d . . . . .
C14 C 1.32694(18) 0.61439(7) 0.11466(12) 0.0242(4) Uani 1 1 d . . . . .
H14 H 1.390357 0.596658 0.158171 0.029 Uiso 1 1 calc R U . . .
C15 C 1.35195(18) 0.61664(7) 0.02997(12) 0.0251(4) Uani 1 1 d . . . . .
H15 H 1.432165 0.600419 0.016247 0.030 Uiso 1 1 calc R U . . .
C16 C 1.26091(18) 0.64263(7) -0.03798(12) 0.0242(4) Uani 1 1 d . . . . .
C17 C 1.16829(18) 0.68062(7) -0.00692(12) 0.0249(4) Uani 1 1 d . . . . .
H17 H 1.122900 0.708205 -0.046014 0.030 Uiso 1 1 calc R U . . .
C18 C 1.14287(18) 0.67842(7) 0.07797(12) 0.0248(4) Uani 1 1 d . . . . .
H18 H 1.080340 0.704475 0.096133 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8250(2) 0.20829(8) 0.29942(13) 0.0311(4) Uani 1 1 d . . . . .
H19A H 0.783718 0.189818 0.346516 0.037 Uiso 1 1 calc R U . . .
H19B H 0.888103 0.180663 0.279305 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7194(2) 0.22438(8) 0.22445(13) 0.0301(4) Uani 1 1 d . . . . .
H20A H 0.759098 0.246911 0.180473 0.036 Uiso 1 1 calc R U . . .
H20B H 0.678437 0.189297 0.195600 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5099(2) 0.27063(8) 0.19240(13) 0.0328(4) Uani 1 1 d . . . . .
H21A H 0.467735 0.234573 0.167880 0.039 Uiso 1 1 calc R U . . .
H21B H 0.540076 0.292585 0.144031 0.039 Uiso 1 1 calc R U . . .
C22 C 0.41145(19) 0.30547(8) 0.23342(13) 0.0323(4) Uani 1 1 d . . . . .
H22A H 0.329669 0.311764 0.190523 0.039 Uiso 1 1 calc R U . . .
H22B H 0.386626 0.284875 0.284748 0.039 Uiso 1 1 calc R U . . .
C23 C 0.38103(18) 0.39818(8) 0.29048(12) 0.0285(4) Uani 1 1 d . . . . .
H23A H 0.345500 0.381450 0.341247 0.034 Uiso 1 1 calc R U . . .
H23B H 0.305288 0.405737 0.243304 0.034 Uiso 1 1 calc R U . . .
C24 C 0.45353(18) 0.45327(8) 0.31706(12) 0.0273(4) Uani 1 1 d . . . . .
H24A H 0.491497 0.469262 0.266737 0.033 Uiso 1 1 calc R U . . .
H24B H 0.390762 0.481829 0.335219 0.033 Uiso 1 1 calc R U . . .
C25 C 0.62845(19) 0.49250(8) 0.41914(12) 0.0281(4) Uani 1 1 d . . . . .
H25A H 0.566340 0.521114 0.437938 0.034 Uiso 1 1 calc R U . . .
H25B H 0.671271 0.509721 0.371743 0.034 Uiso 1 1 calc R U . . .
C26 C 0.73236(19) 0.47643(8) 0.49515(12) 0.0286(4) Uani 1 1 d . . . . .
H26A H 0.772625 0.511602 0.524142 0.034 Uiso 1 1 calc R U . . .
H26B H 0.690982 0.454221 0.538696 0.034 Uiso 1 1 calc R U . . .
C27 C 0.9358(2) 0.42706(9) 0.53322(13) 0.0332(4) Uani 1 1 d . . . . .
H27A H 0.898319 0.404792 0.578437 0.040 Uiso 1 1 calc R U . . .
H27B H 0.979091 0.461964 0.561202 0.040 Uiso 1 1 calc R U . . .
C28 C 1.03587(19) 0.39143(9) 0.49534(13) 0.0331(4) Uani 1 1 d . . . . .
H28A H 1.064873 0.411858 0.445177 0.040 Uiso 1 1 calc R U . . .
H28B H 1.115148 0.384894 0.540275 0.040 Uiso 1 1 calc R U . . .
C29 C 1.0678(2) 0.30149(9) 0.43144(14) 0.0357(5) Uani 1 1 d . . . . .
H29A H 1.146150 0.293531 0.476470 0.043 Uiso 1 1 calc R U . . .
H29B H 1.099253 0.320575 0.380976 0.043 Uiso 1 1 calc R U . . .
C30 C 0.9990(2) 0.24668(9) 0.40240(14) 0.0360(5) Uani 1 1 d . . . . .
H30A H 1.063133 0.219422 0.382507 0.043 Uiso 1 1 calc R U . . .
H30B H 0.962116 0.228888 0.451846 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6814(3) 0.27300(11) 0.55037(16) 0.0503(6) Uani 1 1 d . . . . .
H31A H 0.779664 0.275783 0.556354 0.060 Uiso 1 1 calc R U . . .
H31B H 0.654085 0.233649 0.530779 0.060 Uiso 1 1 calc R U . . .
C32 C 0.6345(2) 0.28653(10) 0.63764(14) 0.0440(5) Uani 1 1 d . . . . .
H32A H 0.592513 0.252454 0.660482 0.053 Uiso 1 1 calc R U . . .
H32B H 0.709945 0.299308 0.681902 0.053 Uiso 1 1 calc R U . . .
C33 C 0.5346(3) 0.33421(13) 0.61565(16) 0.0612(7) Uani 1 1 d . . . . .
H33A H 0.453990 0.327269 0.643123 0.073 Uiso 1 1 calc R U . . .
H33B H 0.573492 0.371772 0.636044 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5015(2) 0.33289(9) 0.51768(14) 0.0353(5) Uani 1 1 d . . . . .
H34A H 0.427646 0.305728 0.498597 0.042 Uiso 1 1 calc R U . . .
H34B H 0.475554 0.371558 0.494229 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0988(2) 0.42610(10) 0.04140(17) 0.0454(6) Uani 1 1 d . . . . .
H35A H 0.041250 0.436041 0.085562 0.054 Uiso 1 1 calc R U . . .
H35B H 0.041908 0.410570 -0.011263 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1721(2) 0.47820(9) 0.01781(15) 0.0378(5) Uani 1 1 d . . . . .
H36A H 0.155845 0.511387 0.054962 0.045 Uiso 1 1 calc R U . . .
H36B H 0.144702 0.488597 -0.044611 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3187(2) 0.46012(10) 0.03504(19) 0.0491(6) Uani 1 1 d . . . . .
H37A H 0.366628 0.473063 -0.012778 0.059 Uiso 1 1 calc R U . . .
H37B H 0.364163 0.475707 0.091543 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3099(2) 0.39547(9) 0.03778(17) 0.0433(5) Uani 1 1 d . . . . .
H38A H 0.299700 0.379168 -0.022186 0.052 Uiso 1 1 calc R U . . .
H38B H 0.390773 0.378968 0.072975 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O7 2.7555(16) . ?
K1 O3 2.7808(13) . ?
K1 O2 2.7994(13) . ?
K1 O5 2.8015(13) . ?
K1 O1 2.8085(13) . ?
K1 O4 2.8149(13) . ?
K1 O6 2.8799(13) . ?
K1 C1 3.2019(18) . ?
K1 C2 3.2453(18) . ?
K1 C5 3.5380(18) . ?
O1 C19 1.421(2) . ?
O1 C30 1.430(2) . ?
O2 C20 1.424(2) . ?
O2 C21 1.427(2) . ?
O3 C23 1.420(2) . ?
O3 C22 1.426(2) . ?
O4 C25 1.422(2) . ?
O4 C24 1.425(2) . ?
O5 C26 1.419(2) . ?
O5 C27 1.424(2) . ?
O6 C29 1.419(2) . ?
O6 C28 1.420(2) . ?
O7 C34 1.411(3) . ?
O7 C31 1.422(3) . ?
O8 C38 1.395(3) . ?
O8 C35 1.447(3) . ?
C1 C2 1.372(3) . ?
C1 C6 1.422(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.431(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(3) . ?
C3 C12 1.434(2) . ?
C4 C5 1.371(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.429(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.443(3) 3_765 ?
C7 C8 1.369(3) . ?
C7 C12 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 C13 1.442(3) . ?
C10 C11 1.373(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.426(2) . ?
C11 H11 0.9500 . ?
C13 C18 1.425(3) . ?
C13 C14 1.429(3) . ?
C14 C15 1.369(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(3) . ?
C17 C18 1.373(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.499(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.500(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.503(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.499(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.497(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.489(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.506(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.497(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.496(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.530(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 K1 O3 85.77(5) . . ?
O7 K1 O2 86.31(5) . . ?
O3 K1 O2 60.42(4) . . ?
O7 K1 O5 84.53(5) . . ?
O3 K1 O5 120.75(4) . . ?
O2 K1 O5 170.61(4) . . ?
O7 K1 O1 96.80(4) . . ?
O3 K1 O1 120.65(4) . . ?
O2 K1 O1 60.62(4) . . ?
O5 K1 O1 118.51(4) . . ?
O7 K1 O4 74.41(4) . . ?
O3 K1 O4 59.97(4) . . ?
O2 K1 O4 118.12(4) . . ?
O5 K1 O4 61.11(4) . . ?
O1 K1 O4 171.20(4) . . ?
O7 K1 O6 82.93(4) . . ?
O3 K1 O6 168.53(4) . . ?
O2 K1 O6 116.64(4) . . ?
O5 K1 O6 60.13(4) . . ?
O1 K1 O6 59.12(4) . . ?
O4 K1 O6 118.27(4) . . ?
O7 K1 C1 166.63(5) . . ?
O3 K1 C1 98.12(4) . . ?
O2 K1 C1 84.55(4) . . ?
O5 K1 C1 104.11(4) . . ?
O1 K1 C1 70.19(4) . . ?
O4 K1 C1 118.62(4) . . ?
O6 K1 C1 92.47(4) . . ?
O7 K1 C2 160.26(5) . . ?
O3 K1 C2 112.42(4) . . ?
O2 K1 C2 108.93(4) . . ?
O5 K1 C2 79.58(4) . . ?
O1 K1 C2 80.81(4) . . ?
O4 K1 C2 107.33(4) . . ?
O6 K1 C2 79.04(4) . . ?
C1 K1 C2 24.56(5) . . ?
O7 K1 C5 148.49(5) . . ?
O3 K1 C5 65.00(4) . . ?
O2 K1 C5 88.95(4) . . ?
O5 K1 C5 99.95(4) . . ?
O1 K1 C5 107.86(4) . . ?
O4 K1 C5 80.55(4) . . ?
O6 K1 C5 126.46(4) . . ?
C1 K1 C5 41.10(4) . . ?
C2 K1 C5 47.60(4) . . ?
C19 O1 C30 111.93(14) . . ?
C19 O1 K1 115.25(11) . . ?
C30 O1 K1 117.88(11) . . ?
C20 O2 C21 112.23(14) . . ?
C20 O2 K1 111.77(10) . . ?
C21 O2 K1 113.47(10) . . ?
C23 O3 C22 112.56(14) . . ?
C23 O3 K1 118.45(10) . . ?
C22 O3 K1 116.27(10) . . ?
C25 O4 C24 112.60(13) . . ?
C25 O4 K1 111.47(10) . . ?
C24 O4 K1 112.54(10) . . ?
C26 O5 C27 112.01(14) . . ?
C26 O5 K1 113.93(10) . . ?
C27 O5 K1 116.20(11) . . ?
C29 O6 C28 112.14(15) . . ?
C29 O6 K1 112.81(11) . . ?
C28 O6 K1 110.94(10) . . ?
C34 O7 C31 107.89(17) . . ?
C34 O7 K1 127.75(12) . . ?
C31 O7 K1 124.20(13) . . ?
C38 O8 C35 105.75(16) . . ?
C2 C1 C6 121.70(17) . . ?
C2 C1 K1 79.49(11) . . ?
C6 C1 K1 92.97(11) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
K1 C1 H1 97.7 . . ?
C1 C2 C3 121.87(17) . . ?
C1 C2 K1 75.95(11) . . ?
C3 C2 K1 95.02(11) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
K1 C2 H2 99.2 . . ?
C4 C3 C2 113.42(16) . . ?
C4 C3 C12 122.52(16) . . ?
C2 C3 C12 122.00(16) . . ?
C5 C4 C3 122.16(17) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 121.56(17) . . ?
C4 C5 K1 81.02(11) . . ?
C6 C5 K1 79.67(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 110.1 . . ?
C1 C6 C5 113.67(16) . . ?
C1 C6 C16 122.09(16) . 3_765 ?
C5 C6 C16 121.40(17) . 3_765 ?
C8 C7 C12 122.39(16) . . ?
C8 C7 H7 118.8 . . ?
C12 C7 H7 118.8 . . ?
C7 C8 C9 122.11(17) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 113.83(16) . . ?
C10 C9 C13 122.53(16) . . ?
C8 C9 C13 121.13(16) . . ?
C11 C10 C9 121.86(16) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 122.40(17) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 113.48(16) . . ?
C7 C12 C3 121.57(16) . . ?
C11 C12 C3 123.04(16) . . ?
C18 C13 C14 113.61(16) . . ?
C18 C13 C9 122.42(16) . . ?
C14 C13 C9 121.06(16) . . ?
C15 C14 C13 121.86(17) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 121.66(17) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 113.82(16) . . ?
C15 C16 C6 121.21(16) . 3_765 ?
C17 C16 C6 121.83(17) . 3_765 ?
C18 C17 C16 121.80(17) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 121.52(16) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
O1 C19 C20 108.71(15) . . ?
O1 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 C19 108.33(15) . . ?
O2 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O2 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C22 108.62(15) . . ?
O2 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
O3 C22 C21 108.20(16) . . ?
O3 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
O3 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O3 C23 C24 108.54(15) . . ?
O3 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O4 C24 C23 109.10(14) . . ?
O4 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
O4 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O4 C25 C26 108.46(14) . . ?
O4 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
O4 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O5 C26 C25 109.16(14) . . ?
O5 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O5 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O5 C27 C28 108.58(15) . . ?
O5 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O5 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O6 C28 C27 109.20(16) . . ?
O6 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O6 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O6 C29 C30 108.99(16) . . ?
O6 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O6 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O1 C30 C29 108.63(15) . . ?
O1 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O1 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
O7 C31 C32 106.39(19) . . ?
O7 C31 H31A 110.5 . . ?
C32 C31 H31A 110.4 . . ?
O7 C31 H31B 110.4 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 104.07(18) . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 104.6(2) . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
O7 C34 C33 104.47(18) . . ?
O7 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
O7 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
O8 C35 C36 107.43(17) . . ?
O8 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O8 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 C37 103.99(17) . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 102.62(18) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.2 . . ?
O8 C38 C37 105.06(18) . . ?
O8 C38 H38A 110.7 . . ?
C37 C38 H38A 110.7 . . ?
O8 C38 H38B 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.044

