# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 2420420'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 Ca O7'
_chemical_formula_sum            'C17 H18 Ca O7'
_chemical_formula_weight         374.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   7.1400(13)
_cell_length_b                   23.016(3)
_cell_length_c                   9.9660(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1637.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3415
_cell_measurement_theta_min      3.8
_cell_measurement_theta_max      67

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.656
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.670
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            6598
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.841
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_full        66.967
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1468
_reflns_number_gt                1359
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0427P)²+0.5423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1468
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Ca1 Ca 0.250000 0.500000 0.55770(4) 0.01418(14) Uani 1 2 d S T P . .
O1A O 0.21002(15) 0.60114(5) 0.60366(12) 0.0284(3) Uani 1 1 d . . . . .
O2A O 0.54662(13) 0.53893(4) 0.61061(9) 0.0164(2) Uani 1 1 d . . . . .
O3A O 0.24606(13) 0.69398(4) 0.66167(11) 0.0218(3) Uani 1 1 d . . . . .
C1A C 0.48483(19) 0.62967(6) 0.72473(13) 0.0172(3) Uani 1 1 d . . . . .
C2A C 0.59722(19) 0.58005(6) 0.69422(13) 0.0165(3) Uani 1 1 d . . . . .
C3A C 0.77396(19) 0.57724(7) 0.75960(16) 0.0215(3) Uani 1 1 d . . . . .
H3A H 0.855713 0.545863 0.739494 0.026 Uiso 1 1 calc R U . . .
C4A C 0.8306(2) 0.61846(7) 0.85101(16) 0.0251(3) Uani 1 1 d . . . . .
H4A H 0.948877 0.614512 0.893682 0.030 Uiso 1 1 calc R U . . .
C5A C 0.7171(2) 0.66598(7) 0.88211(15) 0.0235(3) Uani 1 1 d . . . . .
H5A H 0.755934 0.693826 0.946731 0.028 Uiso 1 1 calc R U . . .
C6A C 0.5478(2) 0.67172(6) 0.81734(14) 0.0196(3) Uani 1 1 d . . . . .
H6A H 0.471779 0.704680 0.835377 0.023 Uiso 1 1 calc R U . . .
C7A C 0.3037(2) 0.63830(6) 0.65849(14) 0.0179(3) Uani 1 1 d . . . . .
C8A C 0.0706(2) 0.70586(6) 0.59485(16) 0.0248(3) Uani 1 1 d . . . . .
H8A1 H 0.033949 0.746259 0.611415 0.037 Uiso 1 1 calc R U . . .
H8A2 H -0.026371 0.679761 0.629675 0.037 Uiso 1 1 calc R U . . .
H8A3 H 0.085165 0.699604 0.498145 0.037 Uiso 1 1 calc R U . . .
O1M O 0.2620(5) 0.48399(10) 0.8066(2) 0.0351(7) Uani 0.5 1 d . . P A -1
H1M H 0.158383 0.468034 0.822117 0.053 Uiso 0.5 1 d R U P A -1
C1M C 0.2916(6) 0.51666(18) 0.9221(4) 0.0406(9) Uani 0.5 1 d . . P A -1
H1M1 H 0.186581 0.543512 0.935020 0.061 Uiso 0.5 1 calc R U P A -1
H1M2 H 0.408074 0.538823 0.912944 0.061 Uiso 0.5 1 calc R U P A -1
H1M3 H 0.300925 0.490676 0.999711 0.061 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2A 2.3593(10) . ?
Ca1 O2A 2.3593(10) 2_565 ?
Ca1 O1A 2.3896(11) 2_565 ?
Ca1 O1A 2.3897(11) . ?
Ca1 O2A 2.3928(10) 6_556 ?
Ca1 O2A 2.3928(10) 5_666 ?
Ca1 O1M 2.509(2) . ?
O1A C7A 1.2157(18) . ?
O2A C2A 1.3116(17) . ?
O3A C7A 1.3464(18) . ?
O3A C8A 1.4450(18) . ?
C1A C6A 1.411(2) . ?
C1A C2A 1.4286(19) . ?
C1A C7A 1.465(2) . ?
C2A C3A 1.422(2) . ?
C3A C4A 1.376(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.377(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
O1M C1M 1.391(4) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?

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
O2A Ca1 O2A 154.17(5) . 2_565 ?
O2A Ca1 O1A 102.70(4) . 2_565 ?
O2A Ca1 O1A 72.21(3) 2_565 2_565 ?
O2A Ca1 O1A 72.21(3) . . ?
O2A Ca1 O1A 102.70(4) 2_565 . ?
O1A Ca1 O1A 157.90(6) 2_565 . ?
O2A Ca1 O2A 124.00(4) . 6_556 ?
O2A Ca1 O2A 75.77(4) 2_565 6_556 ?
O1A Ca1 O2A 124.87(4) 2_565 6_556 ?
O1A Ca1 O2A 72.36(3) . 6_556 ?
O2A Ca1 O2A 75.77(4) . 5_666 ?
O2A Ca1 O2A 124.00(4) 2_565 5_666 ?
O1A Ca1 O2A 72.36(3) 2_565 5_666 ?
O1A Ca1 O2A 124.87(4) . 5_666 ?
O2A Ca1 O2A 90.98(5) 6_556 5_666 ?
O2A Ca1 O1M 78.71(8) . . ?
O2A Ca1 O1M 75.75(8) 2_565 . ?
O1A Ca1 O1M 70.33(6) 2_565 . ?
O1A Ca1 O1M 87.57(6) . . ?
O2A Ca1 O1M 140.24(8) 6_556 . ?
O2A Ca1 O1M 128.12(7) 5_666 . ?
C7A O1A Ca1 134.89(10) . . ?
C2A O2A Ca1 131.55(8) . . ?
C2A O2A Ca1 123.26(8) . 5_666 ?
Ca1 O2A Ca1 104.23(4) . 5_666 ?
C7A O3A C8A 115.75(11) . . ?
C6A C1A C2A 120.57(13) . . ?
C6A C1A C7A 118.88(12) . . ?
C2A C1A C7A 120.54(12) . . ?
O2A C2A C3A 120.19(12) . . ?
O2A C2A C1A 123.87(12) . . ?
C3A C2A C1A 115.93(12) . . ?
C4A C3A C2A 122.20(13) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C5A 121.10(13) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C6A C5A C4A 118.73(13) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C1A 121.38(13) . . ?
C5A C6A H6A 119.3 . . ?
C1A C6A H6A 119.3 . . ?
O1A C7A O3A 120.78(13) . . ?
O1A C7A C1A 126.36(13) . . ?
O3A C7A C1A 112.85(12) . . ?
O3A C8A H8A1 109.5 . . ?
O3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C1M O1M Ca1 138.0(2) . . ?
C1M O1M H1M 102.6 . . ?
Ca1 O1M H1M 102.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1M^a H1M^a O2A 0.84 2.57 2.992(3) 112.2 2_565 yes
C3A H3A O2A 0.95 2.44 3.3159(18) 153.6 2_665 yes

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.047


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3OH'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_3x2a
_database_code_depnum_ccdc_archive 'CCDC 2420422'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_3x2a                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The low angle reflections are probably missing due to the beamstop.
;
# Added during the CSD deposition process: Wednesday 29 January 2025 05:32 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H74 Ca3 O22, C56 H58 Ca2 Li2 O20, 2(C4 H8 O)'
_chemical_formula_sum            'C128 H148 Ca5 Li2 O44'
_chemical_formula_weight         2604.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.0381(5)
_cell_length_b                   12.0786(5)
_cell_length_c                   21.7250(8)
_cell_angle_alpha                86.235(3)
_cell_angle_beta                 80.894(3)
_cell_angle_gamma                83.391(3)
_cell_volume                     3094.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9544
_cell_measurement_theta_min      2.7470
_cell_measurement_theta_max      29.4110

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.334
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.705
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3568
_diffrn_reflns_number            26696
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13317
_reflns_number_gt                10049
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1214P)²+2.3377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13317
_refine_ls_number_parameters     864
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_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
Ca1 Ca 0.36440(5) 0.01440(5) 0.95887(3) 0.02585(17) Uani 1 1 d . . . . .
Li1 Li 0.5982(4) 0.1029(4) 0.9145(2) 0.0299(11) Uani 1 1 d . . . . .
O1A O 0.25075(18) 0.09838(19) 0.88195(10) 0.0321(5) Uani 1 1 d . . . . .
O2A O 0.44677(18) 0.16599(17) 0.91127(10) 0.0291(5) Uani 1 1 d . . . . .
O3A O 0.14566(18) 0.22947(19) 0.83258(11) 0.0340(5) Uani 1 1 d . . . . .
C1A C 0.3214(3) 0.2745(3) 0.84889(14) 0.0272(6) Uani 1 1 d . . . . .
C2A C 0.4209(3) 0.2557(3) 0.87776(14) 0.0279(6) Uani 1 1 d . . . . .
C3A C 0.4939(3) 0.3418(3) 0.86852(15) 0.0310(7) Uani 1 1 d . . . . .
H3A H 0.560371 0.333055 0.887615 0.037 Uiso 1 1 calc R U . . .
C4A C 0.4712(3) 0.4371(3) 0.83286(16) 0.0355(7) Uani 1 1 d . . . . .
H4A H 0.522052 0.492757 0.827743 0.043 Uiso 1 1 calc R U . . .
C5A C 0.3750(3) 0.4538(3) 0.80401(17) 0.0379(8) Uani 1 1 d . . . . .
H5A H 0.360707 0.519563 0.778732 0.045 Uiso 1 1 calc R U . . .
C6A C 0.3010(3) 0.3739(3) 0.81265(15) 0.0326(7) Uani 1 1 d . . . . .
H6A H 0.234325 0.385709 0.793755 0.039 Uiso 1 1 calc R U . . .
C7A C 0.2404(3) 0.1919(3) 0.85683(14) 0.0273(6) Uani 1 1 d . . . . .
C8A C 0.0596(3) 0.1530(3) 0.83905(18) 0.0403(8) Uani 1 1 d . . . . .
H8A1 H 0.089952 0.085559 0.816716 0.060 Uiso 1 1 calc R U . . .
H8A2 H -0.006394 0.188952 0.821454 0.060 Uiso 1 1 calc R U . . .
H8A3 H 0.037078 0.132936 0.883342 0.060 Uiso 1 1 calc R U . . .
O1B O 0.35509(19) -0.13343(18) 0.89468(10) 0.0309(5) Uani 1 1 d . . . . .
O2B O 0.31926(17) -0.13767(17) 1.02342(10) 0.0283(5) Uani 1 1 d . . . . .
O3B O 0.37525(18) -0.30388(18) 0.85793(10) 0.0317(5) Uani 1 1 d . . . . .
C1B C 0.2876(2) -0.2860(3) 0.96148(15) 0.0270(6) Uani 1 1 d . . . . .
C2B C 0.2769(2) -0.2311(3) 1.01860(14) 0.0263(6) Uani 1 1 d . . . . .
C3B C 0.2189(3) -0.2849(3) 1.07258(15) 0.0299(7) Uani 1 1 d . . . . .
H3B H 0.208715 -0.250176 1.111362 0.036 Uiso 1 1 calc R U . . .
C4B C 0.1773(3) -0.3859(3) 1.07017(16) 0.0352(7) Uani 1 1 d . . . . .
H4B H 0.138150 -0.418993 1.106949 0.042 Uiso 1 1 calc R U . . .
C5B C 0.1922(3) -0.4403(3) 1.01373(17) 0.0356(7) Uani 1 1 d . . . . .
H5B H 0.164468 -0.510416 1.012187 0.043 Uiso 1 1 calc R U . . .
C6B C 0.2477(3) -0.3902(3) 0.96073(16) 0.0320(7) Uani 1 1 d . . . . .
H6B H 0.259247 -0.427361 0.922661 0.038 Uiso 1 1 calc R U . . .
C7B C 0.3413(2) -0.2322(3) 0.90336(14) 0.0270(6) Uani 1 1 d . . . . .
C8B C 0.4374(3) -0.2576(3) 0.80132(15) 0.0352(7) Uani 1 1 d . . . . .
H8B1 H 0.387793 -0.199889 0.782129 0.053 Uiso 1 1 calc R U . . .
H8B2 H 0.463730 -0.316919 0.772124 0.053 Uiso 1 1 calc R U . . .
H8B3 H 0.502548 -0.224635 0.811426 0.053 Uiso 1 1 calc R U . . .
O1C O 0.68476(18) 0.06139(18) 0.83843(10) 0.0313(5) Uani 1 1 d . . . . .
O2C O 0.56714(17) -0.04712(17) 0.94345(10) 0.0265(4) Uani 1 1 d . . . . .
O3C O 0.80247(19) -0.04960(19) 0.77466(10) 0.0334(5) Uani 1 1 d . . . . .
C1C C 0.7227(2) -0.0340(3) 0.82458(14) 0.0279(6) Uani 1 1 d . . . . .
C2C C 0.6128(2) -0.1389(3) 0.91387(14) 0.0263(6) Uani 1 1 d . . . . .
C3C C 0.5861(3) -0.2443(3) 0.94138(15) 0.0291(6) Uani 1 1 d . . . . .
H3C H 0.534789 -0.247262 0.979314 0.035 Uiso 1 1 calc R U . . .
C4C C 0.6328(3) -0.3423(3) 0.91443(16) 0.0328(7) Uani 1 1 d . . . . .
H4C H 0.612680 -0.411644 0.933653 0.039 Uiso 1 1 calc R U . . .
C5C C 0.7095(3) -0.3407(3) 0.85907(16) 0.0349(7) Uani 1 1 d . . . . .
H5C H 0.742218 -0.408578 0.840862 0.042 Uiso 1 1 calc R U . . .
C6C C 0.7370(3) -0.2404(3) 0.83122(15) 0.0311(7) Uani 1 1 d . . . . .
H6C H 0.788878 -0.239604 0.793411 0.037 Uiso 1 1 calc R U . . .
C7C C 0.6901(2) -0.1378(3) 0.85744(14) 0.0278(6) Uani 1 1 d . . . . .
C8C C 0.8321(3) 0.0518(3) 0.73966(15) 0.0340(7) Uani 1 1 d . . . . .
H8C1 H 0.762990 0.098024 0.731684 0.051 Uiso 1 1 calc R U . . .
H8C2 H 0.878952 0.032763 0.699851 0.051 Uiso 1 1 calc R U . . .
H8C3 H 0.874452 0.093119 0.763743 0.051 Uiso 1 1 calc R U . . .
O1D O 0.18734(18) 0.09836(18) 1.01799(11) 0.0336(5) Uani 1 1 d . . . . .
C1D C 0.1051(3) 0.0340(3) 1.05461(16) 0.0345(7) Uani 1 1 d . . . . .
H1D1 H 0.138095 -0.009876 1.088698 0.041 Uiso 1 1 calc R U . . .
H1D2 H 0.078074 -0.018004 1.028256 0.041 Uiso 1 1 calc R U . . .
C2D C 0.0082(3) 0.1183(3) 1.08110(19) 0.0460(9) Uani 1 1 d . . . . .
H2D1 H -0.065698 0.088390 1.083820 0.055 Uiso 1 1 calc R U . . .
H2D2 H 0.017780 0.139778 1.122995 0.055 Uiso 1 1 calc R U . . .
C3D C 0.0180(3) 0.2162(3) 1.03377(19) 0.0433(9) Uani 1 1 d . . . . .
H3D1 H -0.017442 0.204771 0.996890 0.052 Uiso 1 1 calc R U . . .
H3D2 H -0.016518 0.287110 1.052421 0.052 Uiso 1 1 calc R U . . .
C4D C 0.1438(3) 0.2144(3) 1.01732(17) 0.0341(7) Uani 1 1 d . . . . .
H4D1 H 0.164144 0.250612 0.975468 0.041 Uiso 1 1 calc R U . . .
H4D2 H 0.174621 0.253993 1.048243 0.041 Uiso 1 1 calc R U . . .
Ca2 Ca -0.22494(5) 0.17704(5) 0.55671(3) 0.03073(18) Uani 1 1 d . . . . .
Ca3 Ca 0.000000 0.000000 0.500000 0.0275(2) Uani 1 2 d S . P . .
O1E O -0.3675(2) 0.1644(3) 0.49551(11) 0.0470(7) Uani 1 1 d . . . . .
O2E O 0.13736(18) -0.11889(19) 0.54378(10) 0.0314(5) Uani 1 1 d . . . . .
C1E C 0.2826(3) -0.1181(3) 0.60858(15) 0.0364(8) Uani 1 1 d . . . . .
C2E C 0.1681(3) -0.1124(3) 0.59860(14) 0.0313(7) Uani 1 1 d . . . . .
C3E C 0.0837(3) -0.0969(3) 0.65155(16) 0.0362(7) Uani 1 1 d . . . . .
H3E H 0.006355 -0.096363 0.647079 0.043 Uiso 1 1 calc R U . . .
C4E C 0.1114(3) -0.0825(3) 0.70934(16) 0.0403(8) Uani 1 1 d . . . . .
H4E H 0.052842 -0.071865 0.743918 0.048 Uiso 1 1 calc R U . . .
C5E C 0.2235(3) -0.0832(3) 0.71824(17) 0.0419(8) Uani 1 1 d . . . . .
H5E H 0.241647 -0.070926 0.758072 0.050 Uiso 1 1 calc R U . . .
C6E C 0.3069(3) -0.1019(3) 0.66835(16) 0.0419(9) Uani 1 1 d . . . . .
H6E H 0.383701 -0.104097 0.674245 0.050 Uiso 1 1 calc R U . . .
C7E C -0.3743(3) 0.1374(5) 0.44299(19) 0.0607(13) Uani 1 1 d . . . . .
O3E1 O -0.4764(4) 0.1658(7) 0.4243(3) 0.0539(16) Uani 0.5 1 d . . P A 1
C8E1 C -0.5720(7) 0.1970(12) 0.4717(4) 0.068(3) Uani 0.5 1 d . . P A 1
H8E1 H -0.578979 0.137233 0.504374 0.102 Uiso 0.5 1 calc R U P A 1
H8E2 H -0.641276 0.208877 0.452699 0.102 Uiso 0.5 1 calc R U P A 1
H8E3 H -0.560232 0.265964 0.489969 0.102 Uiso 0.5 1 calc R U P A 1
O3E2 O -0.4703(4) 0.0830(6) 0.4319(2) 0.0433(13) Uani 0.5 1 d . . P A 2
C8E2 C -0.5656(6) 0.0971(9) 0.4824(4) 0.0463(19) Uani 0.5 1 d . . P A 2
H8E4 H -0.542753 0.063141 0.521345 0.069 Uiso 0.5 1 calc R U P A 2
H8E5 H -0.628836 0.060752 0.472475 0.069 Uiso 0.5 1 calc R U P A 2
H8E6 H -0.589165 0.176799 0.487416 0.069 Uiso 0.5 1 calc R U P A 2
O1F O -0.35981(18) 0.09537(19) 0.63567(11) 0.0341(5) Uani 1 1 d . . . . .
O2F O -0.16757(18) -0.01837(19) 0.56955(10) 0.0323(5) Uani 1 1 d . . . . .
O3F O -0.44588(19) -0.0062(2) 0.71517(11) 0.0388(6) Uani 1 1 d . . . . .
C1F C -0.3030(3) -0.1022(3) 0.64717(15) 0.0303(7) Uani 1 1 d . . . . .
C2F C -0.2056(3) -0.1063(3) 0.60088(14) 0.0296(7) Uani 1 1 d . . . . .
C3F C -0.1456(3) -0.2128(3) 0.58920(16) 0.0349(7) Uani 1 1 d . . . . .
H3F H -0.079565 -0.218457 0.558679 0.042 Uiso 1 1 calc R U . . .
C4F C -0.1805(3) -0.3084(3) 0.62093(17) 0.0410(8) Uani 1 1 d . . . . .
H4F H -0.138438 -0.378410 0.611855 0.049 Uiso 1 1 calc R U . . .
C5F C -0.2767(3) -0.3034(3) 0.66620(17) 0.0423(8) Uani 1 1 d . . . . .
H5F H -0.300633 -0.369432 0.687970 0.051 Uiso 1 1 calc R U . . .
C6F C -0.3360(3) -0.2015(3) 0.67869(16) 0.0362(7) Uani 1 1 d . . . . .
H6F H -0.401482 -0.197781 0.709596 0.043 Uiso 1 1 calc R U . . .
C7F C -0.3694(3) 0.0046(3) 0.66333(14) 0.0297(7) Uani 1 1 d . . . . .
C8F C -0.5151(3) 0.0933(3) 0.73619(18) 0.0449(9) Uani 1 1 d . . . . .
H8F1 H -0.466506 0.150221 0.742280 0.067 Uiso 1 1 calc R U . . .
H8F2 H -0.562891 0.076194 0.775759 0.067 Uiso 1 1 calc R U . . .
H8F3 H -0.563027 0.121428 0.704860 0.067 Uiso 1 1 calc R U . . .
O1G O -0.19436(18) 0.26840(19) 0.64518(10) 0.0329(5) Uani 1 1 d . . . . .
O2G O -0.02590(18) 0.15902(19) 0.56012(10) 0.0337(5) Uani 1 1 d . . . . .
O3G O -0.13405(19) 0.3309(2) 0.72684(11) 0.0378(6) Uani 1 1 d . . . . .
C1G C 0.0048(3) 0.2492(3) 0.65107(14) 0.0288(6) Uani 1 1 d . . . . .
C2G C 0.0422(3) 0.1906(3) 0.59546(14) 0.0294(7) Uani 1 1 d . . . . .
C3G C 0.1609(3) 0.1623(3) 0.57964(15) 0.0328(7) Uani 1 1 d . . . . .
H3G H 0.189054 0.125258 0.542196 0.039 Uiso 1 1 calc R U . . .
C4G C 0.2357(3) 0.1870(3) 0.61683(16) 0.0362(7) Uani 1 1 d . . . . .
H4G H 0.314175 0.164846 0.605268 0.043 Uiso 1 1 calc R U . . .
C5G C 0.1989(3) 0.2440(3) 0.67130(16) 0.0377(8) Uani 1 1 d . . . . .
H5G H 0.251461 0.261381 0.696578 0.045 Uiso 1 1 calc R U . . .
C6G C 0.0850(3) 0.2745(3) 0.68778(15) 0.0337(7) Uani 1 1 d . . . . .
H6G H 0.059359 0.313708 0.724765 0.040 Uiso 1 1 calc R U . . .
C7G C -0.1147(3) 0.2824(2) 0.67175(14) 0.0286(6) Uani 1 1 d . . . . .
C8G C -0.2506(3) 0.3653(3) 0.75146(18) 0.0428(9) Uani 1 1 d . . . . .
H8G1 H -0.284063 0.417537 0.721281 0.064 Uiso 1 1 calc R U . . .
H8G2 H -0.254055 0.402075 0.790720 0.064 Uiso 1 1 calc R U . . .
H8G3 H -0.292750 0.299801 0.759073 0.064 Uiso 1 1 calc R U . . .
O1H O -0.1888(4) 0.3575(3) 0.50454(15) 0.0825(12) Uani 1 1 d . . . . .
O1I O -0.3931(3) 0.3420(4) 0.5814(2) 0.0950(13) Uani 1 1 d D . . . .
C1H1 C -0.1848(12) 0.4530(9) 0.5370(5) 0.075(2) Uani 0.5 1 d . . P B 1
H1H1 H -0.113463 0.448854 0.554689 0.090 Uiso 0.5 1 calc R U P B 1
H1H2 H -0.249470 0.462316 0.571219 0.090 Uiso 0.5 1 calc R U P B 1
C2H1 C -0.1914(14) 0.5516(8) 0.4861(5) 0.074(3) Uani 0.5 1 d . . P B 1
H2H1 H -0.270394 0.585443 0.486269 0.089 Uiso 0.5 1 calc R U P B 1
H2H2 H -0.144154 0.610151 0.493001 0.089 Uiso 0.5 1 calc R U P B 1
C3H1 C -0.148(3) 0.4976(19) 0.4280(12) 0.074(3) Uani 0.5 1 d . . P B 1
H3H1 H -0.064304 0.492962 0.418397 0.089 Uiso 0.5 1 calc R U P B 1
H3H2 H -0.181758 0.534538 0.392308 0.089 Uiso 0.5 1 calc R U P B 1
C4H1 C -0.188(3) 0.388(2) 0.4464(12) 0.148(13) Uani 0.5 1 d . . P B 1
H4H1 H -0.266050 0.389501 0.436707 0.177 Uiso 0.5 1 calc R U P B 1
H4H2 H -0.139703 0.331010 0.420689 0.177 Uiso 0.5 1 calc R U P B 1
C1I1 C -0.3762(10) 0.4539(5) 0.5905(6) 0.088(2) Uani 0.5 1 d D . P C 1
H1I1 H -0.371233 0.496647 0.549861 0.105 Uiso 0.5 1 calc R U P C 1
H1I2 H -0.303393 0.454480 0.606152 0.105 Uiso 0.5 1 calc R U P C 1
C2I1 C -0.4707(11) 0.5109(14) 0.6363(10) 0.156(7) Uani 0.5 1 d D . P C 1
H2I1 H -0.449500 0.514189 0.678341 0.187 Uiso 0.5 1 calc R U P C 1
H2I2 H -0.498407 0.586433 0.620913 0.187 Uiso 0.5 1 calc R U P C 1
C3I1 C -0.5534(10) 0.4257(10) 0.6341(8) 0.125(5) Uani 0.5 1 d D . P C 1
H3I1 H -0.580184 0.399423 0.677484 0.150 Uiso 0.5 1 calc R U P C 1
H3I2 H -0.619876 0.464011 0.616964 0.150 Uiso 0.5 1 calc R U P C 1
C4I1 C -0.5090(5) 0.3242(11) 0.5963(8) 0.120(4) Uani 0.5 1 d D . P C 1
H4I1 H -0.519522 0.253653 0.621333 0.144 Uiso 0.5 1 calc R U P C 1
H4I2 H -0.545070 0.324285 0.558324 0.144 Uiso 0.5 1 calc R U P C 1
C1H2 C -0.0864(11) 0.4237(9) 0.5157(5) 0.075(2) Uani 0.5 1 d . . P B 2
H1H3 H -0.093554 0.441031 0.560172 0.090 Uiso 0.5 1 calc R U P B 2
H1H4 H -0.012970 0.378778 0.503670 0.090 Uiso 0.5 1 calc R U P B 2
C2H2 C -0.0948(19) 0.5297(14) 0.4751(8) 0.121(5) Uani 0.5 1 d . . P B 2
H2H3 H -0.019012 0.548798 0.455365 0.146 Uiso 0.5 1 calc R U P B 2
H2H4 H -0.134580 0.593083 0.499225 0.146 Uiso 0.5 1 calc R U P B 2
C3H2 C -0.164(4) 0.498(3) 0.4260(19) 0.121(5) Uani 0.5 1 d . . P B 2
H3H3 H -0.240379 0.540397 0.431738 0.146 Uiso 0.5 1 calc R U P B 2
H3H4 H -0.125720 0.516307 0.383317 0.146 Uiso 0.5 1 calc R U P B 2
C4H2 C -0.1728(11) 0.3789(13) 0.4350(8) 0.043(2) Uani 0.5 1 d . . P B 2
H4H3 H -0.103068 0.335779 0.414900 0.051 Uiso 0.5 1 calc R U P B 2
H4H4 H -0.238177 0.358400 0.417336 0.051 Uiso 0.5 1 calc R U P B 2
C1I2 C -0.4542(9) 0.4037(8) 0.5373(4) 0.088(2) Uani 0.5 1 d D . P C 2
H1I3 H -0.516891 0.363638 0.528659 0.105 Uiso 0.5 1 calc R U P C 2
H1I4 H -0.403922 0.418464 0.497598 0.105 Uiso 0.5 1 calc R U P C 2
C2I2 C -0.4988(13) 0.5113(10) 0.5696(6) 0.156(7) Uani 0.5 1 d D . P C 2
H2I3 H -0.449292 0.570699 0.554839 0.187 Uiso 0.5 1 calc R U P C 2
H2I4 H -0.576343 0.537139 0.561170 0.187 Uiso 0.5 1 calc R U P C 2
C3I2 C -0.4989(13) 0.4829(10) 0.6388(6) 0.125(5) Uani 0.5 1 d D . P C 2
H3I3 H -0.573541 0.504391 0.663706 0.150 Uiso 0.5 1 calc R U P C 2
H3I4 H -0.439756 0.517990 0.655037 0.150 Uiso 0.5 1 calc R U P C 2
C4I2 C -0.4721(8) 0.3569(10) 0.6371(3) 0.120(4) Uani 0.5 1 d D . P C 2
H4I3 H -0.438338 0.326131 0.674117 0.144 Uiso 0.5 1 calc R U P C 2
H4I4 H -0.540977 0.320412 0.635308 0.144 Uiso 0.5 1 calc R U P C 2
OIJ O 0.9763(3) 0.5114(3) 0.79489(14) 0.0645(9) Uani 1 1 d . . . . .
C1J C 0.9985(4) 0.5692(4) 0.7359(2) 0.0519(10) Uani 1 1 d . . . . .
H1J1 H 0.940311 0.633125 0.731912 0.062 Uiso 1 1 calc R U . . .
H1J2 H 0.999679 0.518849 0.701581 0.062 Uiso 1 1 calc R U . . .
C2J C 1.1141(4) 0.6093(3) 0.73433(18) 0.0483(9) Uani 1 1 d . . . . .
H2J1 H 1.126033 0.672914 0.703733 0.058 Uiso 1 1 calc R U . . .
H2J2 H 1.175876 0.548587 0.724699 0.058 Uiso 1 1 calc R U . . .
C3J C 1.1048(4) 0.6449(4) 0.80144(19) 0.0506(10) Uani 1 1 d . . . . .
H3J1 H 1.179769 0.636768 0.815452 0.061 Uiso 1 1 calc R U . . .
H3J2 H 1.070721 0.723165 0.805586 0.061 Uiso 1 1 calc R U . . .
C4J C 1.0274(3) 0.5639(4) 0.8383(2) 0.0505(10) Uani 1 1 d . . . . .
H4J1 H 1.071798 0.507235 0.862179 0.061 Uiso 1 1 calc R U . . .
H4J2 H 0.968503 0.604698 0.868072 0.061 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
Ca1 O2A 2.291(2) . ?
Ca1 O2B 2.299(2) . ?
Ca1 O1B 2.360(2) . ?
Ca1 O1A 2.424(2) . ?
Ca1 O2C 2.445(2) . ?
Ca1 O1D 2.455(2) . ?
Ca1 O2C 2.465(2) 2_657 ?
Li1 O1C 1.873(5) . ?
Li1 O2B 1.892(6) 2_657 ?
Li1 O2A 1.903(6) . ?
Li1 O2C 1.937(6) . ?
O1A C7A 1.224(4) . ?
O2A C2A 1.301(4) . ?
O3A C7A 1.351(4) . ?
O3A C8A 1.450(4) . ?
C1A C6A 1.411(5) . ?
C1A C2A 1.427(4) . ?
C1A C7A 1.457(4) . ?
C2A C3A 1.422(4) . ?
C3A C4A 1.370(5) . ?
C4A C5A 1.391(5) . ?
C5A C6A 1.372(5) . ?
O1B C7B 1.222(4) . ?
O2B C2B 1.307(4) . ?
O3B C7B 1.339(4) . ?
O3B C8B 1.449(4) . ?
C1B C6B 1.400(4) . ?
C1B C2B 1.426(4) . ?
C1B C7B 1.471(4) . ?
C2B C3B 1.425(4) . ?
C3B C4B 1.378(4) . ?
C4B C5B 1.406(5) . ?
C5B C6B 1.377(5) . ?
O1C C1C 1.228(4) . ?
O2C C2C 1.336(3) . ?
O3C C1C 1.337(4) . ?
O3C C8C 1.448(4) . ?
C1C C7C 1.464(4) . ?
C2C C7C 1.417(4) . ?
C2C C3C 1.420(4) . ?
C3C C4C 1.376(4) . ?
C4C C5C 1.396(5) . ?
C5C C6C 1.370(5) . ?
C6C C7C 1.418(4) . ?
O1D C1D 1.437(4) . ?
O1D C4D 1.439(4) . ?
C1D C2D 1.523(5) . ?
C2D C3D 1.518(6) . ?
C3D C4D 1.497(5) . ?
Ca2 O1E 2.355(2) . ?
Ca2 O1G 2.376(2) . ?
Ca2 O2E 2.382(2) 2_556 ?
Ca2 O2F 2.393(2) . ?
Ca2 O2G 2.393(2) . ?
Ca2 O1F 2.412(2) . ?
Ca2 O1H 2.442(3) . ?
Ca2 O1I 2.688(4) . ?
Ca2 Ca3 3.3734(7) . ?
Ca3 O2E 2.339(2) 2_556 ?
Ca3 O2E 2.339(2) . ?
Ca3 O2F 2.344(2) 2_556 ?
Ca3 O2F 2.344(2) . ?
Ca3 O2G 2.357(2) 2_556 ?
Ca3 O2G 2.357(2) . ?
O1E C7E 1.224(5) . ?
O2E C2E 1.311(4) . ?
C1E C6E 1.406(5) . ?
C1E C2E 1.422(5) . ?
C1E C7E 1.453(5) 2_556 ?
C2E C3E 1.416(5) . ?
C3E C4E 1.376(5) . ?
C4E C5E 1.392(5) . ?
C5E C6E 1.367(5) . ?
C7E O3E1 1.355(7) . ?
C7E O3E2 1.452(7) . ?
O3E1 C8E1 1.449(9) . ?
O3E2 C8E2 1.461(9) . ?
O1F C7F 1.224(4) . ?
O2F C2F 1.311(4) . ?
O3F C7F 1.347(4) . ?
O3F C8F 1.438(4) . ?
C1F C6F 1.407(5) . ?
C1F C2F 1.417(5) . ?
C1F C7F 1.469(5) . ?
C2F C3F 1.419(5) . ?
C3F C4F 1.378(5) . ?
C4F C5F 1.394(5) . ?
C5F C6F 1.371(5) . ?
O1G C7G 1.227(4) . ?
O2G C2G 1.310(4) . ?
O3G C7G 1.343(4) . ?
O3G C8G 1.444(4) . ?
C1G C6G 1.416(4) . ?
C1G C2G 1.425(4) . ?
C1G C7G 1.456(4) . ?
C2G C3G 1.422(4) . ?
C3G C4G 1.370(5) . ?
C4G C5G 1.393(5) . ?
C5G C6G 1.375(5) . ?
O1H C4H1 1.29(3) . ?
O1H C1H1 1.400(10) . ?
O1H C4H2 1.502(17) . ?
O1H C1H2 1.601(12) . ?
O1I C4I1 1.4194(10) . ?
O1I C1I1 1.4209(10) . ?
O1I C1I2 1.4212(10) . ?
O1I C4I2 1.4216(10) . ?
C1H1 C2H1 1.575(14) . ?
C2H1 C3H1 1.45(3) . ?
C3H1 C4H1 1.47(4) . ?
C1I1 C2I1 1.5204(10) . ?
C2I1 C3I1 1.5201(10) . ?
C3I1 C4I1 1.5198(10) . ?
C1H2 C2H2 1.509(18) . ?
C2H2 C3H2 1.54(4) . ?
C3H2 C4H2 1.46(4) . ?
C1I2 C2I2 1.5203(10) . ?
C2I2 C3I2 1.5202(10) . ?
C3I2 C4I2 1.5203(10) . ?
OIJ C1J 1.421(5) . ?
OIJ C4J 1.421(5) . ?
C1J C2J 1.520(6) . ?
C2J C3J 1.530(5) . ?
C3J C4J 1.529(6) . ?

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
O2A Ca1 O2B 164.41(8) . . ?
O2A Ca1 O1B 116.51(8) . . ?
O2B Ca1 O1B 72.64(8) . . ?
O2A Ca1 O1A 71.65(8) . . ?
O2B Ca1 O1A 123.83(8) . . ?
O1B Ca1 O1A 76.09(8) . . ?
O2A Ca1 O2C 75.60(7) . . ?
O2B Ca1 O2C 93.66(7) . . ?
O1B Ca1 O2C 84.00(7) . . ?
O1A Ca1 O2C 127.96(8) . . ?
O2A Ca1 O1D 103.17(8) . . ?
O2B Ca1 O1D 81.45(8) . . ?
O1B Ca1 O1D 118.16(8) . . ?
O1A Ca1 O1D 73.90(8) . . ?
O2C Ca1 O1D 153.98(8) . . ?
O2A Ca1 O2C 90.08(7) . 2_657 ?
O2B Ca1 O2C 75.86(7) . 2_657 ?
O1B Ca1 O2C 139.70(8) . 2_657 ?
O1A Ca1 O2C 143.74(8) . 2_657 ?
O2C Ca1 O2C 73.50(8) . 2_657 ?
O1D Ca1 O2C 80.53(7) . 2_657 ?
O1C Li1 O2B 115.7(3) . 2_657 ?
O1C Li1 O2A 116.4(3) . . ?
O2B Li1 O2A 122.2(3) 2_657 . ?
O1C Li1 O2C 95.4(2) . . ?
O2B Li1 O2C 99.9(3) 2_657 . ?
O2A Li1 O2C 98.3(2) . . ?
C7A O1A Ca1 133.1(2) . . ?
C2A O2A Li1 123.3(3) . . ?
C2A O2A Ca1 139.40(19) . . ?
Li1 O2A Ca1 95.40(18) . . ?
C7A O3A C8A 115.8(3) . . ?
C6A C1A C2A 119.8(3) . . ?
C6A C1A C7A 119.8(3) . . ?
C2A C1A C7A 120.5(3) . . ?
O2A C2A C3A 119.7(3) . . ?
O2A C2A C1A 123.7(3) . . ?
C3A C2A C1A 116.6(3) . . ?
C4A C3A C2A 121.8(3) . . ?
C3A C4A C5A 121.2(3) . . ?
C6A C5A C4A 118.9(3) . . ?
C5A C6A C1A 121.6(3) . . ?
O1A C7A O3A 120.6(3) . . ?
O1A C7A C1A 127.4(3) . . ?
O3A C7A C1A 112.0(3) . . ?
C7B O1B Ca1 135.5(2) . . ?
C2B O2B Li1 127.5(3) . 2_657 ?
C2B O2B Ca1 136.64(19) . . ?
Li1 O2B Ca1 94.29(18) 2_657 . ?
C7B O3B C8B 115.1(2) . . ?
C6B C1B C2B 120.3(3) . . ?
C6B C1B C7B 120.3(3) . . ?
C2B C1B C7B 119.4(3) . . ?
O2B C2B C3B 119.9(3) . . ?
O2B C2B C1B 123.5(3) . . ?
C3B C2B C1B 116.5(3) . . ?
C4B C3B C2B 121.9(3) . . ?
C3B C4B C5B 120.5(3) . . ?
C6B C5B C4B 118.9(3) . . ?
C5B C6B C1B 121.7(3) . . ?
O1B C7B O3B 121.1(3) . . ?
O1B C7B C1B 126.2(3) . . ?
O3B C7B C1B 112.7(3) . . ?
C1C O1C Li1 126.0(3) . . ?
C2C O2C Li1 124.2(2) . . ?
C2C O2C Ca1 123.45(17) . . ?
Li1 O2C Ca1 89.77(17) . . ?
C2C O2C Ca1 117.07(18) . 2_657 ?
Li1 O2C Ca1 88.13(17) . 2_657 ?
Ca1 O2C Ca1 106.50(8) . 2_657 ?
C1C O3C C8C 114.7(2) . . ?
O1C C1C O3C 119.4(3) . . ?
O1C C1C C7C 126.8(3) . . ?
O3C C1C C7C 113.8(3) . . ?
O2C C2C C7C 123.8(3) . . ?
O2C C2C C3C 118.5(3) . . ?
C7C C2C C3C 117.6(3) . . ?
C4C C3C C2C 121.6(3) . . ?
C3C C4C C5C 120.5(3) . . ?
C6C C5C C4C 119.4(3) . . ?
C5C C6C C7C 121.6(3) . . ?
C2C C7C C6C 119.2(3) . . ?
C2C C7C C1C 122.3(3) . . ?
C6C C7C C1C 118.4(3) . . ?
C1D O1D C4D 109.3(2) . . ?
C1D O1D Ca1 123.29(18) . . ?
C4D O1D Ca1 127.11(19) . . ?
O1D C1D C2D 105.8(3) . . ?
C3D C2D C1D 102.7(3) . . ?
C4D C3D C2D 101.3(3) . . ?
O1D C4D C3D 105.7(3) . . ?
O1E Ca2 O1G 140.15(9) . . ?
O1E Ca2 O2E 71.56(8) . 2_556 ?
O1G Ca2 O2E 143.22(8) . 2_556 ?
O1E Ca2 O2F 97.75(9) . . ?
O1G Ca2 O2F 109.29(8) . . ?
O2E Ca2 O2F 74.03(8) 2_556 . ?
O1E Ca2 O2G 146.19(8) . . ?
O1G Ca2 O2G 71.64(7) . . ?
O2E Ca2 O2G 74.65(7) 2_556 . ?
O2F Ca2 O2G 73.57(8) . . ?
O1E Ca2 O1F 81.66(9) . . ?
O1G Ca2 O1F 80.26(8) . . ?
O2E Ca2 O1F 131.99(8) 2_556 . ?
O2F Ca2 O1F 70.99(8) . . ?
O2G Ca2 O1F 123.40(8) . . ?
O1E Ca2 O1H 89.73(12) . . ?
O1G Ca2 O1H 82.13(10) . . ?
O2E Ca2 O1H 79.78(10) 2_556 . ?
O2F Ca2 O1H 148.74(12) . . ?
O2G Ca2 O1H 83.35(13) . . ?
O1F Ca2 O1H 140.27(12) . . ?
O1E Ca2 O1I 69.67(11) . . ?
O1G Ca2 O1I 71.56(11) . . ?
O2E Ca2 O1I 126.67(11) 2_556 . ?
O2F Ca2 O1I 145.80(11) . . ?
O2G Ca2 O1I 133.93(11) . . ?
O1F Ca2 O1I 75.68(11) . . ?
O1H Ca2 O1I 65.01(15) . . ?
O2E Ca3 O2E 180.0 2_556 . ?
O2E Ca3 O2F 104.29(8) 2_556 2_556 ?
O2E Ca3 O2F 75.71(8) . 2_556 ?
O2E Ca3 O2F 75.71(8) 2_556 . ?
O2E Ca3 O2F 104.29(8) . . ?
O2F Ca3 O2F 180.0 2_556 . ?
O2E Ca3 O2G 103.88(8) 2_556 2_556 ?
O2E Ca3 O2G 76.12(8) . 2_556 ?
O2F Ca3 O2G 75.13(8) 2_556 2_556 ?
O2F Ca3 O2G 104.87(8) . 2_556 ?
O2E Ca3 O2G 76.12(8) 2_556 . ?
O2E Ca3 O2G 103.88(8) . . ?
O2F Ca3 O2G 104.87(8) 2_556 . ?
O2F Ca3 O2G 75.13(8) . . ?
O2G Ca3 O2G 180.0 2_556 . ?
C7E O1E Ca2 137.9(2) . . ?
C2E O2E Ca3 126.99(19) . . ?
C2E O2E Ca2 136.9(2) . 2_556 ?
Ca3 O2E Ca2 91.20(8) . 2_556 ?
C6E C1E C2E 119.7(3) . . ?
C6E C1E C7E 119.9(3) . 2_556 ?
C2E C1E C7E 120.3(3) . 2_556 ?
O2E C2E C3E 119.1(3) . . ?
O2E C2E C1E 123.9(3) . . ?
C3E C2E C1E 117.0(3) . . ?
C4E C3E C2E 121.3(3) . . ?
C3E C4E C5E 121.4(3) . . ?
C6E C5E C4E 118.5(3) . . ?
C5E C6E C1E 122.0(3) . . ?
O1E C7E O3E1 115.1(4) . . ?
O1E C7E O3E2 120.4(4) . . ?
O1E C7E C1E 127.5(3) . 2_556 ?
O3E1 C7E C1E 113.3(4) . 2_556 ?
C7E O3E1 C8E1 117.8(6) . . ?
C7E O3E2 C8E2 112.3(5) . . ?
C7F O1F Ca2 137.3(2) . . ?
C2F O2F Ca3 130.7(2) . . ?
C2F O2F Ca2 138.5(2) . . ?
Ca3 O2F Ca2 90.81(8) . . ?
C7F O3F C8F 117.0(3) . . ?
C6F C1F C2F 119.7(3) . . ?
C6F C1F C7F 119.4(3) . . ?
C2F C1F C7F 120.9(3) . . ?
O2F C2F C1F 124.1(3) . . ?
O2F C2F C3F 118.9(3) . . ?
C1F C2F C3F 116.9(3) . . ?
C4F C3F C2F 121.8(3) . . ?
C3F C4F C5F 120.8(3) . . ?
C6F C5F C4F 118.7(3) . . ?
C5F C6F C1F 122.1(3) . . ?
O1F C7F O3F 121.0(3) . . ?
O1F C7F C1F 127.1(3) . . ?
O3F C7F C1F 111.9(3) . . ?
C7G O1G Ca2 138.0(2) . . ?
C2G O2G Ca3 128.2(2) . . ?
C2G O2G Ca2 137.58(19) . . ?
Ca3 O2G Ca2 90.49(7) . . ?
C7G O3G C8G 116.7(3) . . ?
C6G C1G C2G 119.6(3) . . ?
C6G C1G C7G 118.9(3) . . ?
C2G C1G C7G 121.4(3) . . ?
O2G C2G C3G 119.3(3) . . ?
O2G C2G C1G 124.0(3) . . ?
C3G C2G C1G 116.7(3) . . ?
C4G C3G C2G 121.9(3) . . ?
C3G C4G C5G 121.2(3) . . ?
C6G C5G C4G 118.7(3) . . ?
C5G C6G C1G 121.7(3) . . ?
O1G C7G O3G 120.0(3) . . ?
O1G C7G C1G 127.2(3) . . ?
O3G C7G C1G 112.8(3) . . ?
C4H2 O1H C1H2 95.5(7) . . ?
C4H1 O1H Ca2 128.4(13) . . ?
C1H1 O1H Ca2 123.0(5) . . ?
C4H2 O1H Ca2 123.9(6) . . ?
C1H2 O1H Ca2 122.9(5) . . ?
C4I1 O1I C1I1 111.6(7) . . ?
C1I2 O1I C4I2 100.6(5) . . ?
C4I1 O1I Ca2 123.6(5) . . ?
C1I1 O1I Ca2 124.2(5) . . ?
C1I2 O1I Ca2 126.3(4) . . ?
C4I2 O1I Ca2 128.3(5) . . ?
O1H C1H1 C2H1 104.2(8) . . ?
C3H1 C2H1 C1H1 103.3(12) . . ?
C2H1 C3H1 C4H1 98(2) . . ?
O1H C4H1 C3H1 115(2) . . ?
O1I C1I1 C2I1 112.6(9) . . ?
C3I1 C2I1 C1I1 95.3(9) . . ?
C4I1 C3I1 C2I1 116.6(9) . . ?
O1I C4I1 C3I1 99.8(7) . . ?
C2H2 C1H2 O1H 105.8(10) . . ?
C1H2 C2H2 C3H2 102.1(19) . . ?
C4H2 C3H2 C2H2 107(3) . . ?
C3H2 C4H2 O1H 104.5(18) . . ?
O1I C1I2 C2I2 103.1(8) . . ?
C3I2 C2I2 C1I2 105.4(10) . . ?
C2I2 C3I2 C4I2 99.5(10) . . ?
O1I C4I2 C3I2 103.5(7) . . ?
OIJ C1J C2J 104.9(3) . . ?
C1J C2J C3J 100.7(3) . . ?
C4J C3J C2J 102.8(3) . . ?
OIJ C4J C3J 107.8(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
Li1 O2A C2A C3A -33.3(4) . . . . ?
Ca1 O2A C2A C3A 166.5(2) . . . . ?
Li1 O2A C2A C1A 146.9(3) . . . . ?
Ca1 O2A C2A C1A -13.3(5) . . . . ?
C6A C1A C2A O2A -179.2(3) . . . . ?
C7A C1A C2A O2A 1.1(4) . . . . ?
C6A C1A C2A C3A 1.0(4) . . . . ?
C7A C1A C2A C3A -178.7(3) . . . . ?
O2A C2A C3A C4A 179.0(3) . . . . ?
C1A C2A C3A C4A -1.1(5) . . . . ?
C2A C3A C4A C5A 0.1(5) . . . . ?
C3A C4A C5A C6A 1.2(5) . . . . ?
C4A C5A C6A C1A -1.3(5) . . . . ?
C2A C1A C6A C5A 0.2(5) . . . . ?
C7A C1A C6A C5A 180.0(3) . . . . ?
Ca1 O1A C7A O3A -156.7(2) . . . . ?
Ca1 O1A C7A C1A 23.2(5) . . . . ?
C8A O3A C7A O1A 0.6(4) . . . . ?
C8A O3A C7A C1A -179.3(3) . . . . ?
C6A C1A C7A O1A 173.0(3) . . . . ?
C2A C1A C7A O1A -7.3(5) . . . . ?
C6A C1A C7A O3A -7.1(4) . . . . ?
C2A C1A C7A O3A 172.6(3) . . . . ?
Li1 O2B C2B C3B 43.9(4) 2_657 . . . ?
Ca1 O2B C2B C3B -154.6(2) . . . . ?
Li1 O2B C2B C1B -134.4(3) 2_657 . . . ?
Ca1 O2B C2B C1B 27.2(4) . . . . ?
C6B C1B C2B O2B 175.0(3) . . . . ?
C7B C1B C2B O2B -4.8(4) . . . . ?
C6B C1B C2B C3B -3.3(4) . . . . ?
C7B C1B C2B C3B 176.9(3) . . . . ?
O2B C2B C3B C4B -177.1(3) . . . . ?
C1B C2B C3B C4B 1.3(4) . . . . ?
C2B C3B C4B C5B 0.8(5) . . . . ?
C3B C4B C5B C6B -0.9(5) . . . . ?
C4B C5B C6B C1B -1.2(5) . . . . ?
C2B C1B C6B C5B 3.4(5) . . . . ?
C7B C1B C6B C5B -176.8(3) . . . . ?
Ca1 O1B C7B O3B -158.3(2) . . . . ?
Ca1 O1B C7B C1B 22.2(5) . . . . ?
C8B O3B C7B O1B 5.4(4) . . . . ?
C8B O3B C7B C1B -175.0(3) . . . . ?
C6B C1B C7B O1B 161.6(3) . . . . ?
C2B C1B C7B O1B -18.6(5) . . . . ?
C6B C1B C7B O3B -18.0(4) . . . . ?
C2B C1B C7B O3B 161.8(3) . . . . ?
O2B Li1 O1C C1C 90.4(4) 2_657 . . . ?
O2A Li1 O1C C1C -115.4(3) . . . . ?
O2C Li1 O1C C1C -13.3(4) . . . . ?
Ca1 Li1 O1C C1C 35.4(4) 2_657 . . . ?
Ca1 Li1 O1C C1C -61.4(4) . . . . ?
Li1 O1C C1C O3C -165.7(3) . . . . ?
Li1 O1C C1C C7C 14.2(5) . . . . ?
C8C O3C C1C O1C -2.9(4) . . . . ?
C8C O3C C1C C7C 177.1(2) . . . . ?
C8C O3C C1C Li1 -18.8(6) . . . . ?
Li1 O2C C2C C7C 0.1(4) . . . . ?
Ca1 O2C C2C C7C 116.4(3) . . . . ?
Ca1 O2C C2C C7C -107.5(3) 2_657 . . . ?
Li1 O2C C2C C3C 177.7(3) . . . . ?
Ca1 O2C C2C C3C -66.0(3) . . . . ?
Ca1 O2C C2C C3C 70.1(3) 2_657 . . . ?
O2C C2C C3C C4C -178.0(3) . . . . ?
C7C C2C C3C C4C -0.3(4) . . . . ?
C2C C3C C4C C5C 0.7(5) . . . . ?
C3C C4C C5C C6C -0.8(5) . . . . ?
C4C C5C C6C C7C 0.4(5) . . . . ?
O2C C2C C7C C6C 177.5(3) . . . . ?
C3C C2C C7C C6C -0.1(4) . . . . ?
O2C C2C C7C C1C -3.1(5) . . . . ?
C3C C2C C7C C1C 179.3(3) . . . . ?
C5C C6C C7C C2C 0.1(5) . . . . ?
C5C C6C C7C C1C -179.3(3) . . . . ?
O1C C1C C7C C2C -4.5(5) . . . . ?
O3C C1C C7C C2C 175.4(3) . . . . ?
Li1 C1C C7C C2C 3.2(3) . . . . ?
O1C C1C C7C C6C 174.9(3) . . . . ?
O3C C1C C7C C6C -5.2(4) . . . . ?
Li1 C1C C7C C6C -177.4(3) . . . . ?
C4D O1D C1D C2D -3.7(4) . . . . ?
Ca1 O1D C1D C2D -178.2(2) . . . . ?
O1D C1D C2D C3D 26.0(4) . . . . ?
C1D C2D C3D C4D -37.4(4) . . . . ?
C1D O1D C4D C3D -20.8(3) . . . . ?
Ca1 O1D C4D C3D 153.4(2) . . . . ?
C2D C3D C4D O1D 36.2(3) . . . . ?
Ca3 O2E C2E C3E 47.2(4) . . . . ?
Ca2 O2E C2E C3E -165.3(2) 2_556 . . . ?
Ca3 O2E C2E C1E -131.7(3) . . . . ?
Ca2 O2E C2E C1E 15.8(5) 2_556 . . . ?
C6E C1E C2E O2E 175.2(3) . . . . ?
C7E C1E C2E O2E -3.0(6) 2_556 . . . ?
C6E C1E C2E C3E -3.7(5) . . . . ?
C7E C1E C2E C3E 178.1(4) 2_556 . . . ?
O2E C2E C3E C4E -175.8(3) . . . . ?
C1E C2E C3E C4E 3.1(5) . . . . ?
C2E C3E C4E C5E -0.3(6) . . . . ?
C3E C4E C5E C6E -1.9(6) . . . . ?
C4E C5E C6E C1E 1.3(6) . . . . ?
C2E C1E C6E C5E 1.6(6) . . . . ?
C7E C1E C6E C5E 179.8(4) 2_556 . . . ?
Ca2 O1E C7E O3E1 -167.2(5) . . . . ?
Ca2 O1E C7E O3E2 146.0(4) . . . . ?
Ca2 O1E C7E C1E -11.9(9) . . . 2_556 ?
O1E C7E O3E1 C8E1 -15.5(11) . . . . ?
C1E C7E O3E1 C8E1 -174.3(8) 2_556 . . . ?
O1E C7E O3E2 C8E2 17.4(9) . . . . ?
C1E C7E O3E2 C8E2 179.0(6) 2_556 . . . ?
Ca3 O2F C2F C1F 172.1(2) . . . . ?
Ca2 O2F C2F C1F -7.3(5) . . . . ?
Ca3 O2F C2F C3F -6.7(4) . . . . ?
Ca2 O2F C2F C3F 173.8(2) . . . . ?
C6F C1F C2F O2F -179.3(3) . . . . ?
C7F C1F C2F O2F 0.0(5) . . . . ?
C6F C1F C2F C3F -0.4(4) . . . . ?
C7F C1F C2F C3F 178.9(3) . . . . ?
O2F C2F C3F C4F 179.4(3) . . . . ?
C1F C2F C3F C4F 0.5(5) . . . . ?
C2F C3F C4F C5F -0.2(6) . . . . ?
C3F C4F C5F C6F -0.1(6) . . . . ?
C4F C5F C6F C1F 0.2(5) . . . . ?
C2F C1F C6F C5F 0.1(5) . . . . ?
C7F C1F C6F C5F -179.2(3) . . . . ?
Ca2 O1F C7F O3F 165.5(2) . . . . ?
Ca2 O1F C7F C1F -13.4(5) . . . . ?
C8F O3F C7F O1F 0.1(4) . . . . ?
C8F O3F C7F C1F 179.2(3) . . . . ?
C6F C1F C7F O1F -170.8(3) . . . . ?
C2F C1F C7F O1F 9.9(5) . . . . ?
C6F C1F C7F O3F 10.1(4) . . . . ?
C2F C1F C7F O3F -169.1(3) . . . . ?
Ca3 O2G C2G C3G 29.9(4) . . . . ?
Ca2 O2G C2G C3G -179.0(2) . . . . ?
Ca3 O2G C2G C1G -147.9(2) . . . . ?
Ca2 O2G C2G C1G 3.3(5) . . . . ?
C6G C1G C2G O2G 176.8(3) . . . . ?
C7G C1G C2G O2G -2.3(5) . . . . ?
C6G C1G C2G C3G -1.0(5) . . . . ?
C7G C1G C2G C3G 180.0(3) . . . . ?
O2G C2G C3G C4G -175.9(3) . . . . ?
C1G C2G C3G C4G 1.9(5) . . . . ?
C2G C3G C4G C5G -1.8(5) . . . . ?
C3G C4G C5G C6G 0.6(6) . . . . ?
C4G C5G C6G C1G 0.3(5) . . . . ?
C2G C1G C6G C5G -0.1(5) . . . . ?
C7G C1G C6G C5G 179.0(3) . . . . ?
Ca2 O1G C7G O3G -172.3(2) . . . . ?
Ca2 O1G C7G C1G 6.0(5) . . . . ?
C8G O3G C7G O1G -0.6(5) . . . . ?
C8G O3G C7G C1G -179.2(3) . . . . ?
C6G C1G C7G O1G 178.8(3) . . . . ?
C2G C1G C7G O1G -2.1(5) . . . . ?
C6G C1G C7G O3G -2.7(4) . . . . ?
C2G C1G C7G O3G 176.4(3) . . . . ?
C4H1 O1H C1H1 C2H1 4.4(19) . . . . ?
Ca2 O1H C1H1 C2H1 -165.8(7) . . . . ?
O1H C1H1 C2H1 C3H1 -24.8(18) . . . . ?
C1H1 C2H1 C3H1 C4H1 32(2) . . . . ?
C1H1 O1H C4H1 C3H1 19(3) . . . . ?
Ca2 O1H C4H1 C3H1 -171.9(16) . . . . ?
C2H1 C3H1 C4H1 O1H -34(3) . . . . ?
C4I1 O1I C1I1 C2I1 23.2(16) . . . . ?
Ca2 O1I C1I1 C2I1 -148.0(11) . . . . ?
O1I C1I1 C2I1 C3I1 -16.0(19) . . . . ?
C1I1 C2I1 C3I1 C4I1 5(2) . . . . ?
C1I1 O1I C4I1 C3I1 -17.1(15) . . . . ?
Ca2 O1I C4I1 C3I1 154.1(9) . . . . ?
C2I1 C3I1 C4I1 O1I 7(2) . . . . ?
C4H2 O1H C1H2 C2H2 43.1(12) . . . . ?
Ca2 O1H C1H2 C2H2 -180.0(9) . . . . ?
O1H C1H2 C2H2 C3H2 -22(2) . . . . ?
C1H2 C2H2 C3H2 C4H2 -9(3) . . . . ?
C2H2 C3H2 C4H2 O1H 39(3) . . . . ?
C1H2 O1H C4H2 C3H2 -49(2) . . . . ?
Ca2 O1H C4H2 C3H2 175.0(19) . . . . ?
C4I2 O1I C1I2 C2I2 46.2(10) . . . . ?
Ca2 O1I C1I2 C2I2 -156.9(7) . . . . ?
O1I C1I2 C2I2 C3I2 -22.2(14) . . . . ?
C1I2 C2I2 C3I2 C4I2 -8.9(14) . . . . ?
C1I2 O1I C4I2 C3I2 -53.7(10) . . . . ?
Ca2 O1I C4I2 C3I2 150.1(8) . . . . ?
C2I2 C3I2 C4I2 O1I 37.7(12) . . . . ?
C4J OIJ C1J C2J 32.6(4) . . . . ?
OIJ C1J C2J C3J -39.9(4) . . . . ?
C1J C2J C3J C4J 31.8(4) . . . . ?
C1J OIJ C4J C3J -11.3(5) . . . . ?
C2J C3J C4J OIJ -14.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8E2^b H8E4^b O3E2^b 0.98 1.98 2.809(12) 140.7 2_456 yes
C1H1^a H1H2^a O1I 0.99 2.36 2.976(13) 119.6 . yes

_refine_diff_density_max         1.275
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2420427'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_9                   
;
PROBLEM: D-H Bond Without Acceptor  O1M      --H1M      .     Please Check
RESPONSE: These OH groups are bridging ligand between four Ca and two K atoms and are not involved in hydrogen bonds formation
;
_vrf_PLAT910_9                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: The low angle reflections are probably missing due to the beamstop.
;
# Added during the CSD deposition process: Wednesday 29 January 2025 05:32 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H79 Ca4 K O26'
_chemical_formula_sum            'C74 H79 Ca4 K O26'
_chemical_formula_weight         1583.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.086(2)
_cell_length_b                   13.971(3)
_cell_length_c                   22.268(5)
_cell_angle_alpha                72.93(3)
_cell_angle_beta                 80.83(2)
_cell_angle_gamma                75.27(3)
_cell_volume                     3748.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16447
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
	model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_measurement_device_type  
;
Kuma KM4 kappa-geometry diffractometer with a CCD detector
;
_diffrn_measurement_method       w/
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56536
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16294
_reflns_number_gt                11493
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0812P)²+0.4818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16294
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ca1 Ca 0.30547(4) 0.25925(4) 0.74901(3) 0.01590(13) Uani 1 1 d . . . . .
Ca2 Ca 0.43838(4) 0.38377(4) 0.81070(3) 0.01495(13) Uani 1 1 d . . . . .
Ca3 Ca 0.67130(4) 0.25733(4) 0.75157(3) 0.01478(13) Uani 1 1 d . . . . .
Ca4 Ca 0.54135(4) 0.13523(4) 0.68961(3) 0.01702(14) Uani 1 1 d . . . . .
O1 O 0.48789(15) 0.25965(17) 0.74994(11) 0.0275(5) Uani 1 1 d . . . . .
H1 H 0.487286 0.231395 0.788860 0.041 Uiso 0.5 1 d R U P A 1
H2 H 0.513102 0.283824 0.713031 0.041 Uiso 0.5 1 d R U P B 2
K1 K 0.48867(10) 0.10260(9) 0.86591(6) 0.0194(3) Uani 0.5 1 d . . P C -1
O1M O 0.4885(5) -0.0233(5) 0.9767(3) 0.0554(17) Uani 0.5 1 d D . P C -1
H1M H 0.435743 -0.050271 0.989328 0.083 Uiso 0.5 1 d R U P C -1
C1M C 0.5685(6) -0.0516(7) 1.0183(3) 0.0396(18) Uani 0.5 1 d D . P C -1
H1M1 H 0.620392 -0.007356 1.001324 0.048 Uiso 0.5 1 calc R U P C -1
H1M2 H 0.606506 -0.123492 1.021131 0.048 Uiso 0.5 1 calc R U P C -1
C2M C 0.5236(6) -0.0415(6) 1.0826(3) 0.0379(17) Uani 0.5 1 d D . P C -1
H2M1 H 0.580560 -0.065259 1.110734 0.057 Uiso 0.5 1 calc R U P C -1
H2M2 H 0.470260 -0.083236 1.098870 0.057 Uiso 0.5 1 calc R U P C -1
H2M3 H 0.490407 0.030566 1.080363 0.057 Uiso 0.5 1 calc R U P C -1
K2 K 0.46979(10) 0.41592(10) 0.63603(6) 0.0202(3) Uani 0.5 1 d . . P C -2
O2M O 0.4608(4) 0.5479(5) 0.5266(3) 0.0528(16) Uani 0.5 1 d D . P C -2
H2M H 0.402847 0.590256 0.519466 0.079 Uiso 0.5 1 d R U P C -2
C3M C 0.5508(6) 0.5530(6) 0.4814(3) 0.0409(18) Uani 0.5 1 d D . P C -2
H3M1 H 0.613946 0.505550 0.501038 0.049 Uiso 0.5 1 calc R U P C -2
H3M2 H 0.563392 0.623381 0.469459 0.049 Uiso 0.5 1 calc R U P C -2
C4M C 0.5387(7) 0.5260(6) 0.4229(4) 0.047(2) Uani 0.5 1 d D . P C -2
H4M1 H 0.603291 0.529915 0.394088 0.070 Uiso 0.5 1 calc R U P C -2
H4M2 H 0.477966 0.574280 0.402258 0.070 Uiso 0.5 1 calc R U P C -2
H4M3 H 0.526892 0.456098 0.434266 0.070 Uiso 0.5 1 calc R U P C -2
O2A O 0.31696(15) 0.43459(14) 0.73124(9) 0.0177(4) Uani 1 1 d . . . . .
C1A C 0.1384(2) 0.5338(2) 0.74233(14) 0.0198(6) Uani 1 1 d . . . . .
C2A C 0.2491(2) 0.5232(2) 0.72399(14) 0.0188(6) Uani 1 1 d . . . . .
C3A C 0.2858(2) 0.6154(2) 0.69849(14) 0.0224(6) Uani 1 1 d . . . . .
H3A H 0.359327 0.611676 0.686139 0.027 Uiso 1 1 calc R U . . .
C4A C 0.2172(3) 0.7106(2) 0.69114(15) 0.0250(7) Uani 1 1 d . . . . .
H4A H 0.244007 0.770951 0.673056 0.030 Uiso 1 1 calc R U . . .
C5A C 0.1093(3) 0.7191(2) 0.70990(16) 0.0279(7) Uani 1 1 d . . . . .
H5A H 0.062448 0.784662 0.704762 0.033 Uiso 1 1 calc R U . . .
C6A C 0.0718(2) 0.6317(2) 0.73583(15) 0.0255(7) Uani 1 1 d . . . . .
H6A H -0.001461 0.637334 0.749850 0.031 Uiso 1 1 calc R U . . .
C7A C 0.0926(2) 0.4425(2) 0.76734(14) 0.0209(6) Uani 1 1 d . . . . .
O1A O 0.13423(15) 0.35624(15) 0.76165(10) 0.0218(4) Uani 1 1 d . . . . .
O3A O -0.00391(16) 0.46169(16) 0.79751(11) 0.0253(5) Uani 1 1 d . . . . .
C8A C -0.0523(2) 0.3734(2) 0.82560(16) 0.0269(7) Uani 1 1 d . . . . .
H8A1 H -0.002419 0.315951 0.851325 0.032 Uiso 1 1 calc R U . . .
H8A2 H -0.073018 0.349602 0.792510 0.032 Uiso 1 1 calc R U . . .
C9A C -0.1481(3) 0.4114(3) 0.8662(2) 0.0484(11) Uani 1 1 d . . . . .
H9A1 H -0.186625 0.356444 0.885217 0.073 Uiso 1 1 calc R U . . .
H9A2 H -0.194552 0.470378 0.840228 0.073 Uiso 1 1 calc R U . . .
H9A3 H -0.125673 0.432072 0.899517 0.073 Uiso 1 1 calc R U . . .
O2B O 0.32064(15) 0.26950(15) 0.85333(9) 0.0185(4) Uani 1 1 d . . . . .
C1B C 0.1796(2) 0.3492(2) 0.91941(14) 0.0195(6) Uani 1 1 d . . . . .
C2B C 0.2371(2) 0.2658(2) 0.89463(14) 0.0202(6) Uani 1 1 d . . . . .
C3B C 0.1981(3) 0.1747(2) 0.91595(15) 0.0270(7) Uani 1 1 d . . . . .
H3B H 0.234561 0.116934 0.900935 0.032 Uiso 1 1 calc R U . . .
C4B C 0.1090(3) 0.1670(3) 0.95767(17) 0.0333(8) Uani 1 1 d . . . . .
H4B H 0.085166 0.104665 0.970695 0.040 Uiso 1 1 calc R U . . .
C5B C 0.0538(3) 0.2494(3) 0.98093(15) 0.0288(7) Uani 1 1 d . . . . .
H5B H -0.007644 0.243835 1.009775 0.035 Uiso 1 1 calc R U . . .
C6B C 0.0890(2) 0.3387(2) 0.96173(15) 0.0258(7) Uani 1 1 d . . . . .
H6B H 0.050992 0.395245 0.977492 0.031 Uiso 1 1 calc R U . . .
C7B C 0.2109(2) 0.4485(2) 0.89835(15) 0.0238(6) Uani 1 1 d . . . . .
O1B O 0.29581(16) 0.46428(16) 0.87033(10) 0.0233(5) Uani 1 1 d . . . . .
O3B1 O 0.1327(2) 0.52659(19) 0.91013(15) 0.0281(7) Uani 0.884(4) 1 d . . P D 1
C8B1 C 0.1527(3) 0.6309(3) 0.88605(19) 0.0314(9) Uani 0.884(4) 1 d D . P D 1
H8B1 H 0.084149 0.681772 0.882736 0.038 Uiso 0.884(4) 1 calc R U P D 1
H8B2 H 0.190723 0.638843 0.843342 0.038 Uiso 0.884(4) 1 calc R U P D 1
C9B1 C 0.2172(4) 0.6511(3) 0.9287(2) 0.0407(11) Uani 0.884(4) 1 d D . P D 1
H9B1 H 0.229831 0.720609 0.911735 0.061 Uiso 0.884(4) 1 calc R U P D 1
H9B2 H 0.285296 0.601149 0.931678 0.061 Uiso 0.884(4) 1 calc R U P D 1
H9B3 H 0.178846 0.644645 0.970770 0.061 Uiso 0.884(4) 1 calc R U P D 1
O3B2 O 0.1635(16) 0.5052(16) 0.9441(12) 0.0281(7) Uani 0.116(4) 1 d . . P D 2
C8B2 C 0.1869(19) 0.604(3) 0.9289(17) 0.0314(9) Uani 0.116(4) 1 d D . P D 2
H8B3 H 0.145332 0.638105 0.960804 0.038 Uiso 0.116(4) 1 calc R U P D 2
H8B4 H 0.158129 0.642421 0.887986 0.038 Uiso 0.116(4) 1 calc R U P D 2
C9B2 C 0.298(2) 0.617(3) 0.9236(17) 0.0407(11) Uani 0.116(4) 1 d D . P D 2
H9B4 H 0.296928 0.689320 0.920327 0.061 Uiso 0.116(4) 1 calc R U P D 2
H9B5 H 0.338173 0.598866 0.886007 0.061 Uiso 0.116(4) 1 calc R U P D 2
H9B6 H 0.333002 0.573281 0.961204 0.061 Uiso 0.116(4) 1 calc R U P D 2
O2C O 0.57460(15) 0.43292(15) 0.73373(9) 0.0196(4) Uani 1 1 d . . . . .
C1C C 0.6238(2) 0.5713(2) 0.75748(15) 0.0220(6) Uani 1 1 d . . . . .
C2C C 0.6132(2) 0.5161(2) 0.71537(14) 0.0200(6) Uani 1 1 d . . . . .
C3C C 0.6494(2) 0.5528(2) 0.65133(15) 0.0244(7) Uani 1 1 d . . . . .
H3C H 0.641289 0.519086 0.621577 0.029 Uiso 1 1 calc R U . C .
C4C C 0.6958(3) 0.6356(3) 0.63107(17) 0.0337(8) Uani 1 1 d . . . . .
H4C H 0.718695 0.658632 0.587628 0.040 Uiso 1 1 calc R U . . .
C5C C 0.7101(3) 0.6869(3) 0.67344(18) 0.0382(9) Uani 1 1 d . . . . .
H5C H 0.743855 0.743340 0.659287 0.046 Uiso 1 1 calc R U . . .
C6C C 0.6746(3) 0.6542(2) 0.73575(17) 0.0304(7) Uani 1 1 d . . . . .
H6C H 0.684494 0.688293 0.764844 0.036 Uiso 1 1 calc R U . . .
C7C C 0.5817(2) 0.5430(2) 0.82377(15) 0.0218(6) Uani 1 1 d . . . . .
O1C O 0.51263(17) 0.49510(16) 0.84571(10) 0.0250(5) Uani 1 1 d . . . . .
O3C O 0.62617(16) 0.57820(16) 0.86107(11) 0.0257(5) Uani 1 1 d . . . . .
C8C C 0.5926(3) 0.5504(3) 0.92811(16) 0.0304(7) Uani 1 1 d . . . . .
H8C1 H 0.603214 0.474963 0.944578 0.037 Uiso 1 1 calc R U . . .
H8C2 H 0.516536 0.581662 0.936037 0.037 Uiso 1 1 calc R U . . .
C9C C 0.6599(3) 0.5908(3) 0.95937(19) 0.0406(9) Uani 1 1 d . . . . .
H9C1 H 0.635896 0.579524 1.004381 0.061 Uiso 1 1 calc R U . . .
H9C2 H 0.653678 0.664414 0.939803 0.061 Uiso 1 1 calc R U . . .
H9C3 H 0.734205 0.554690 0.954320 0.061 Uiso 1 1 calc R U . . .
O2D O 0.59296(16) 0.26397(16) 0.85430(9) 0.0234(5) Uani 1 1 d . . . . .
C1D C 0.7284(2) 0.1754(2) 0.92535(13) 0.0196(6) Uani 1 1 d . . . . .
C2D C 0.6239(2) 0.2320(2) 0.91117(13) 0.0194(6) Uani 1 1 d . . . . .
C3D C 0.5514(3) 0.2509(3) 0.96264(15) 0.0345(9) Uani 1 1 d . . . . .
H3D H 0.481540 0.289555 0.954771 0.041 Uiso 1 1 calc R U . . .
C4D C 0.5781(3) 0.2155(3) 1.02383(15) 0.0354(8) Uani 1 1 d . . . . .
H4D H 0.526597 0.229738 1.057113 0.043 Uiso 1 1 calc R U . . .
C5D C 0.6796(3) 0.1591(3) 1.03757(15) 0.0315(8) Uani 1 1 d . . . . .
H5D H 0.697828 0.134220 1.079873 0.038 Uiso 1 1 calc R U . . .
C6D C 0.7527(3) 0.1403(3) 0.98861(15) 0.0278(7) Uani 1 1 d . . . . .
H6D H 0.822254 0.102241 0.997691 0.033 Uiso 1 1 calc R U . . .
C7D C 0.8113(2) 0.1526(2) 0.87589(14) 0.0194(6) Uani 1 1 d . . . . .
O1D O 0.80768(15) 0.19015(16) 0.81899(9) 0.0218(4) Uani 1 1 d . . . . .
O3D O 0.89630(16) 0.08219(18) 0.89847(10) 0.0280(5) Uani 1 1 d . . . . .
C8D C 0.9795(2) 0.0519(3) 0.85159(16) 0.0326(8) Uani 1 1 d . . . . .
H8D1 H 1.020365 0.106036 0.833161 0.039 Uiso 1 1 calc R U . . .
H8D2 H 0.948393 0.040593 0.817202 0.039 Uiso 1 1 calc R U . . .
C9D C 1.0499(3) -0.0451(3) 0.88469(19) 0.0472(11) Uani 1 1 d . . . . .
H9D1 H 1.109016 -0.066538 0.855032 0.071 Uiso 1 1 calc R U . . .
H9D2 H 1.009223 -0.098799 0.901078 0.071 Uiso 1 1 calc R U . . .
H9D3 H 1.077673 -0.033578 0.919731 0.071 Uiso 1 1 calc R U . . .
O2E O 0.65390(17) 0.25264(18) 0.64825(10) 0.0282(5) Uani 1 1 d . . . . .
C1E C 0.7927(2) 0.3248(2) 0.57935(14) 0.0242(7) Uani 1 1 d . . . . .
C2E C 0.7077(3) 0.2730(3) 0.59276(15) 0.0281(7) Uani 1 1 d . . . . .
C3E C 0.6808(4) 0.2444(4) 0.54228(17) 0.0521(12) Uani 1 1 d . . . . .
H3E H 0.625449 0.208522 0.549733 0.063 Uiso 1 1 calc R U . . .
C4E C 0.7325(4) 0.2671(4) 0.48304(18) 0.0584(13) Uani 1 1 d . . . . .
H4E H 0.712801 0.245740 0.450593 0.070 Uiso 1 1 calc R U . . .
C5E C 0.8133(3) 0.3208(3) 0.46940(17) 0.0427(9) Uani 1 1 d . . . . .
H5E H 0.847162 0.338217 0.427867 0.051 Uiso 1 1 calc R U . . .
C6E C 0.8428(3) 0.3480(3) 0.51740(15) 0.0317(8) Uani 1 1 d . . . . .
H6E H 0.898727 0.383571 0.508737 0.038 Uiso 1 1 calc R U . . .
C7E C 0.8311(2) 0.3526(2) 0.62873(14) 0.0215(6) Uani 1 1 d . . . . .
O1E O 0.81138(15) 0.32018(16) 0.68586(9) 0.0225(5) Uani 1 1 d . . . . .
O3E O 0.89407(17) 0.41992(18) 0.60581(10) 0.0275(5) Uani 1 1 d . . . . .
C8E C 0.9334(3) 0.4521(3) 0.65254(15) 0.0306(8) Uani 1 1 d . . . . .
H8E1 H 0.987668 0.395734 0.675392 0.037 Uiso 1 1 calc R U . . .
H8E2 H 0.874654 0.472332 0.683495 0.037 Uiso 1 1 calc R U . . .
C9E C 0.9807(3) 0.5419(3) 0.61667(17) 0.0379(9) Uani 1 1 d . . . . .
H9E1 H 1.006513 0.568281 0.646237 0.057 Uiso 1 1 calc R U . . .
H9E2 H 0.926621 0.595972 0.593128 0.057 Uiso 1 1 calc R U . . .
H9E3 H 1.039965 0.520124 0.587162 0.057 Uiso 1 1 calc R U . . .
O2F O 0.66235(17) 0.08330(15) 0.76837(10) 0.0238(5) Uani 1 1 d . . . . .
C1F C 0.7691(2) -0.0768(2) 0.75358(15) 0.0232(6) Uani 1 1 d . . . . .
C2F C 0.7189(2) -0.0093(2) 0.79138(15) 0.0212(6) Uani 1 1 d . . . . .
C3F C 0.7315(2) -0.0463(2) 0.85678(15) 0.0257(7) Uani 1 1 d . . . . .
H3F H 0.701445 -0.001850 0.883203 0.031 Uiso 1 1 calc R U . C .
C4F C 0.7856(3) -0.1439(3) 0.88325(18) 0.0345(8) Uani 1 1 d . . . . .
H4F H 0.790758 -0.166404 0.927497 0.041 Uiso 1 1 calc R U . . .
C5F C 0.8332(3) -0.2104(3) 0.84581(19) 0.0384(9) Uani 1 1 d . . . . .
H5F H 0.869786 -0.278420 0.864222 0.046 Uiso 1 1 calc R U . . .
C6F C 0.8262(3) -0.1760(2) 0.78175(18) 0.0313(8) Uani 1 1 d . . . . .
H6F H 0.860621 -0.220248 0.755847 0.038 Uiso 1 1 calc R U . . .
C7F C 0.7633(2) -0.0451(2) 0.68508(15) 0.0236(7) Uani 1 1 d . . . . .
O1F O 0.69347(17) 0.02034(18) 0.65686(11) 0.0312(5) Uani 1 1 d . . . . .
O3F O 0.84550(17) -0.09540(17) 0.65379(11) 0.0289(5) Uani 1 1 d . . . . .
C8F C 0.8469(3) -0.0647(3) 0.58554(17) 0.0350(8) Uani 1 1 d . . . . .
H8F1 H 0.839431 0.010502 0.569238 0.042 Uiso 1 1 calc R U . . .
H8F2 H 0.787905 -0.083991 0.572281 0.042 Uiso 1 1 calc R U . . .
C9F C 0.9522(3) -0.1203(3) 0.5610(2) 0.0472(10) Uani 1 1 d . . . . .
H9F1 H 0.957187 -0.101971 0.514823 0.071 Uiso 1 1 calc R U . . .
H9F2 H 0.958282 -0.194534 0.577571 0.071 Uiso 1 1 calc R U . . .
H9F3 H 1.009609 -0.100641 0.574697 0.071 Uiso 1 1 calc R U . . .
O2G O 0.38387(16) 0.24785(16) 0.64545(10) 0.0234(5) Uani 1 1 d . . . . .
C1G C 0.3208(3) 0.1596(3) 0.58521(15) 0.0266(7) Uani 1 1 d . . . . .
C2G C 0.3187(2) 0.2458(2) 0.60668(14) 0.0235(7) Uani 1 1 d . . . . .
C3G C 0.2389(3) 0.3351(3) 0.58509(16) 0.0301(7) Uani 1 1 d . . . . .
H3G H 0.235870 0.395078 0.597812 0.036 Uiso 1 1 calc R U . . .
C4G C 0.1661(3) 0.3370(3) 0.54630(16) 0.0347(8) Uani 1 1 d . . . . .
H4G H 0.114688 0.398338 0.532216 0.042 Uiso 1 1 calc R U . . .
C5G C 0.1666(3) 0.2504(3) 0.52736(16) 0.0323(8) Uani 1 1 d . . . . .
H5G H 0.114715 0.251289 0.501699 0.039 Uiso 1 1 calc R U . . .
C6G C 0.2437(3) 0.1638(3) 0.54664(16) 0.0325(8) Uani 1 1 d . . . . .
H6G H 0.245120 0.104643 0.533482 0.039 Uiso 1 1 calc R U . . .
C7G C 0.4025(3) 0.0659(3) 0.60252(17) 0.0355(8) Uani 1 1 d . . . . .
O1G O 0.48278(18) 0.05621(18) 0.62702(11) 0.0331(6) Uani 1 1 d . . . . .
O3G1 O 0.3654(5) -0.0197(5) 0.5975(3) 0.0300(14) Uani 0.5 1 d . . P E 1
C8G1 C 0.4427(8) -0.1183(6) 0.6129(4) 0.0354(18) Uani 0.5 1 d . . P E 1
H8G1 H 0.485538 -0.119605 0.646116 0.042 Uiso 0.5 1 calc R U P E 1
H8G2 H 0.405045 -0.175251 0.629098 0.042 Uiso 0.5 1 calc R U P E 1
C9G1 C 0.5115(9) -0.1314(9) 0.5568(5) 0.066(3) Uani 0.5 1 d . . P E 1
H9G1 H 0.555535 -0.201260 0.565138 0.099 Uiso 0.5 1 calc R U P E 1
H9G2 H 0.557266 -0.081860 0.545000 0.099 Uiso 0.5 1 calc R U P E 1
H9G3 H 0.468301 -0.119953 0.522129 0.099 Uiso 0.5 1 calc R U P E 1
O3G2 O 0.4041(5) -0.0075(6) 0.5763(3) 0.0285(15) Uani 0.5 1 d . . P E 2
C8G2 C 0.4878(6) -0.0981(6) 0.5888(5) 0.0274(15) Uani 0.5 1 d . . P E 2
H8G3 H 0.495137 -0.124456 0.634641 0.033 Uiso 0.5 1 calc R U P E 2
H8G4 H 0.556062 -0.082621 0.566947 0.033 Uiso 0.5 1 calc R U P E 2
C9G2 C 0.4576(6) -0.1755(6) 0.5646(4) 0.0375(18) Uani 0.5 1 d . . P E 2
H9G4 H 0.516366 -0.235872 0.567549 0.056 Uiso 0.5 1 calc R U P E 2
H9G5 H 0.442301 -0.145314 0.520461 0.056 Uiso 0.5 1 calc R U P E 2
H9G6 H 0.394469 -0.196017 0.589947 0.056 Uiso 0.5 1 calc R U P E 2
O2H O 0.40305(15) 0.08683(14) 0.76784(9) 0.0186(4) Uani 1 1 d . . . . .
C1H C 0.2897(2) -0.0193(2) 0.76011(14) 0.0198(6) Uani 1 1 d . . . . .
C2H C 0.3843(2) -0.0038(2) 0.77515(13) 0.0168(6) Uani 1 1 d . . . . .
C3H C 0.4631(2) -0.0928(2) 0.79722(14) 0.0203(6) Uani 1 1 d . . . . .
H3H H 0.527463 -0.085009 0.807840 0.024 Uiso 1 1 calc R U . . .
C4H C 0.4502(2) -0.1893(2) 0.80382(15) 0.0243(7) Uani 1 1 d . . . . .
H4H H 0.504920 -0.246996 0.819150 0.029 Uiso 1 1 calc R U . . .
C5H C 0.3567(3) -0.2039(2) 0.78817(16) 0.0278(7) Uani 1 1 d . . . . .
H5H H 0.347746 -0.271032 0.792450 0.033 Uiso 1 1 calc R U . . .
C6H C 0.2784(2) -0.1195(2) 0.76653(15) 0.0246(7) Uani 1 1 d . . . . .
H6H H 0.215053 -0.128839 0.755619 0.029 Uiso 1 1 calc R U . . .
C7H C 0.2033(2) 0.0683(2) 0.73682(14) 0.0195(6) Uani 1 1 d . . . . .
O1H O 0.19404(15) 0.15672(15) 0.73847(10) 0.0213(4) Uani 1 1 d . . . . .
O3H O 0.12919(16) 0.04298(16) 0.71290(10) 0.0246(5) Uani 1 1 d . . . . .
C8H C 0.0435(2) 0.1264(2) 0.68530(15) 0.0234(6) Uani 1 1 d . . . . .
H8H1 H 0.072478 0.178543 0.650929 0.028 Uiso 1 1 calc R U . . .
H8H2 H 0.001890 0.159976 0.717684 0.028 Uiso 1 1 calc R U . . .
C9H C -0.0245(3) 0.0785(3) 0.6601(2) 0.0467(11) Uani 1 1 d . . . . .
H9H1 H -0.084524 0.131405 0.641669 0.070 Uiso 1 1 calc R U . . .
H9H2 H -0.051119 0.026045 0.694478 0.070 Uiso 1 1 calc R U . . .
H9H3 H 0.017521 0.046754 0.627602 0.070 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
Ca1 O1A 2.327(2) . ?
Ca1 O1H 2.367(2) . ?
Ca1 O2H 2.371(2) . ?
Ca1 O1 2.392(2) . ?
Ca1 O2G 2.403(2) . ?
Ca1 O2A 2.404(2) . ?
Ca1 O2B 2.411(2) . ?
Ca2 O1B 2.351(2) . ?
Ca2 O2C 2.355(2) . ?
Ca2 O1C 2.386(2) . ?
Ca2 O2B 2.391(2) . ?
Ca2 O2A 2.397(2) . ?
Ca2 O1 2.405(2) . ?
Ca2 O2D 2.405(2) . ?
Ca3 O1E 2.341(2) . ?
Ca3 O1D 2.344(2) . ?
Ca3 O2E 2.369(2) . ?
Ca3 O2D 2.371(2) . ?
Ca3 O2F 2.379(2) . ?
Ca3 O1 2.398(2) . ?
Ca3 O2C 2.406(2) . ?
Ca4 O1G 2.329(2) . ?
Ca4 O2E 2.370(2) . ?
Ca4 O2F 2.380(2) . ?
Ca4 O1F 2.381(2) . ?
Ca4 O2H 2.386(2) . ?
Ca4 O1 2.402(2) . ?
Ca4 O2G 2.404(2) . ?
O1 K2 2.817(3) . ?
O1 K1 2.855(3) . ?
O1 H1 0.8400 . ?
O1 H2 0.8400 . ?
K1 O1M 2.576(6) . ?
K1 O2H 2.694(2) . ?
K1 O2B 2.749(3) . ?
K1 O2D 2.850(3) . ?
K1 O2F 2.901(3) . ?
O1M C1M 1.412(8) . ?
O1M H1M 0.8400 . ?
C1M C2M 1.490(9) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
K2 O2M 2.587(5) . ?
K2 O2A 2.696(2) . ?
K2 O2G 2.793(3) . ?
K2 O2C 2.845(2) . ?
K2 O2E 2.852(3) . ?
O2M C3M 1.425(8) . ?
O2M H2M 0.8400 . ?
C3M C4M 1.499(10) . ?
C3M H3M1 0.9900 . ?
C3M H3M2 0.9900 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
O2A C2A 1.311(3) . ?
C1A C6A 1.404(4) . ?
C1A C2A 1.424(4) . ?
C1A C7A 1.469(4) . ?
C2A C3A 1.417(4) . ?
C3A C4A 1.384(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.366(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O1A 1.225(4) . ?
C7A O3A 1.335(4) . ?
O3A C8A 1.460(4) . ?
C8A C9A 1.501(5) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
O2B C2B 1.313(3) . ?
C1B C6B 1.402(4) . ?
C1B C2B 1.423(4) . ?
C1B C7B 1.470(4) . ?
C2B C3B 1.416(4) . ?
C3B C4B 1.375(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.367(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O1B 1.223(4) . ?
C7B O3B1 1.349(4) . ?
C7B O3B2 1.44(2) . ?
O3B1 C8B1 1.473(5) . ?
C8B1 C9B1 1.493(5) . ?
C8B1 H8B1 0.9900 . ?
C8B1 H8B2 0.9900 . ?
C9B1 H9B1 0.9800 . ?
C9B1 H9B2 0.9800 . ?
C9B1 H9B3 0.9800 . ?
O3B2 C8B2 1.41(4) . ?
C8B2 C9B2 1.503(10) . ?
C8B2 H8B3 0.9900 . ?
C8B2 H8B4 0.9900 . ?
C9B2 H9B4 0.9800 . ?
C9B2 H9B5 0.9800 . ?
C9B2 H9B6 0.9800 . ?
O2C C2C 1.314(3) . ?
C1C C6C 1.406(4) . ?
C1C C2C 1.419(4) . ?
C1C C7C 1.465(4) . ?
C2C C3C 1.414(4) . ?
C3C C4C 1.370(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.400(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.371(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O1C 1.217(4) . ?
C7C O3C 1.345(4) . ?
O3C C8C 1.453(4) . ?
C8C C9C 1.503(5) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
O2D C2D 1.307(3) . ?
C1D C6D 1.408(4) . ?
C1D C2D 1.426(4) . ?
C1D C7D 1.463(4) . ?
C2D C3D 1.410(4) . ?
C3D C4D 1.375(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.390(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.371(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D O1D 1.224(4) . ?
C7D O3D 1.338(3) . ?
O3D C8D 1.455(4) . ?
C8D C9D 1.490(5) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
O2E C2E 1.312(4) . ?
C1E C6E 1.413(4) . ?
C1E C2E 1.423(5) . ?
C1E C7E 1.462(5) . ?
C2E C3E 1.417(5) . ?
C3E C4E 1.370(5) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.394(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.371(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E O1E 1.228(4) . ?
C7E O3E 1.343(4) . ?
O3E C8E 1.453(4) . ?
C8E C9E 1.498(5) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E H9E1 0.9800 . ?
C9E H9E2 0.9800 . ?
C9E H9E3 0.9800 . ?
O2F C2F 1.315(3) . ?
C1F C6F 1.409(4) . ?
C1F C2F 1.415(4) . ?
C1F C7F 1.467(5) . ?
C2F C3F 1.416(4) . ?
C3F C4F 1.371(4) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.393(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.375(5) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F O1F 1.219(4) . ?
C7F O3F 1.342(4) . ?
O3F C8F 1.452(4) . ?
C8F C9F 1.505(5) . ?
C8F H8F1 0.9900 . ?
C8F H8F2 0.9900 . ?
C9F H9F1 0.9800 . ?
C9F H9F2 0.9800 . ?
C9F H9F3 0.9800 . ?
O2G C2G 1.317(4) . ?
C1G C6G 1.405(4) . ?
C1G C2G 1.413(5) . ?
C1G C7G 1.460(5) . ?
C2G C3G 1.422(4) . ?
C3G C4G 1.375(5) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.391(5) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.371(5) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G O1G 1.219(4) . ?
C7G O3G2 1.315(8) . ?
C7G O3G1 1.438(8) . ?
O3G1 C8G1 1.472(11) . ?
C8G1 C9G1 1.449(12) . ?
C8G1 H8G1 0.9900 . ?
C8G1 H8G2 0.9900 . ?
C9G1 H9G1 0.9800 . ?
C9G1 H9G2 0.9800 . ?
C9G1 H9G3 0.9800 . ?
O3G2 C8G2 1.437(10) . ?
C8G2 C9G2 1.498(10) . ?
C8G2 H8G3 0.9900 . ?
C8G2 H8G4 0.9900 . ?
C9G2 H9G4 0.9800 . ?
C9G2 H9G5 0.9800 . ?
C9G2 H9G6 0.9800 . ?
O2H C2H 1.309(3) . ?
C1H C6H 1.407(4) . ?
C1H C2H 1.416(4) . ?
C1H C7H 1.469(4) . ?
C2H C3H 1.415(4) . ?
C3H C4H 1.364(4) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.401(4) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.372(4) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C7H O1H 1.221(4) . ?
C7H O3H 1.341(4) . ?
O3H C8H 1.459(4) . ?
C8H C9H 1.496(5) . ?
C8H H8H1 0.9900 . ?
C8H H8H2 0.9900 . ?
C9H H9H1 0.9800 . ?
C9H H9H2 0.9800 . ?
C9H H9H3 0.9800 . ?

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
O1A Ca1 O1H 75.48(7) . . ?
O1A Ca1 O2H 141.52(8) . . ?
O1H Ca1 O2H 71.70(7) . . ?
O1A Ca1 O1 142.36(8) . . ?
O1H Ca1 O1 142.12(7) . . ?
O2H Ca1 O1 72.21(8) . . ?
O1A Ca1 O2G 119.82(8) . . ?
O1H Ca1 O2G 85.60(8) . . ?
O2H Ca1 O2G 77.26(8) . . ?
O1 Ca1 O2G 75.63(8) . . ?
O1A Ca1 O2A 72.09(7) . . ?
O1H Ca1 O2A 142.51(7) . . ?
O2H Ca1 O2A 144.85(7) . . ?
O1 Ca1 O2A 72.64(8) . . ?
O2G Ca1 O2A 94.47(8) . . ?
O1A Ca1 O2B 84.83(8) . . ?
O1H Ca1 O2B 118.23(8) . . ?
O2H Ca1 O2B 93.32(8) . . ?
O1 Ca1 O2B 74.93(7) . . ?
O2G Ca1 O2B 150.56(7) . . ?
O2A Ca1 O2B 77.16(7) . . ?
O1B Ca2 O2C 137.11(7) . . ?
O1B Ca2 O1C 76.08(8) . . ?
O2C Ca2 O1C 72.72(8) . . ?
O1B Ca2 O2B 71.99(7) . . ?
O2C Ca2 O2B 148.04(7) . . ?
O1C Ca2 O2B 137.70(7) . . ?
O1B Ca2 O2A 84.86(8) . . ?
O2C Ca2 O2A 90.51(7) . . ?
O1C Ca2 O2A 126.34(8) . . ?
O2B Ca2 O2A 77.68(7) . . ?
O1B Ca2 O1 143.25(7) . . ?
O2C Ca2 O1 73.08(8) . . ?
O1C Ca2 O1 140.66(7) . . ?
O2B Ca2 O1 75.05(7) . . ?
O2A Ca2 O1 72.54(8) . . ?
O1B Ca2 O2D 124.30(8) . . ?
O2C Ca2 O2D 78.30(7) . . ?
O1C Ca2 O2D 80.30(8) . . ?
O2B Ca2 O2D 95.41(8) . . ?
O2A Ca2 O2D 146.79(8) . . ?
O1 Ca2 O2D 74.29(8) . . ?
O1E Ca3 O1D 79.24(7) . . ?
O1E Ca3 O2E 72.95(8) . . ?
O1D Ca3 O2E 134.30(8) . . ?
O1E Ca3 O2D 134.25(8) . . ?
O1D Ca3 O2D 73.05(7) . . ?
O2E Ca3 O2D 149.46(8) . . ?
O1E Ca3 O2F 119.93(8) . . ?
O1D Ca3 O2F 85.24(8) . . ?
O2E Ca3 O2F 78.42(8) . . ?
O2D Ca3 O2F 93.50(8) . . ?
O1E Ca3 O1 140.20(8) . . ?
O1D Ca3 O1 140.56(8) . . ?
O2E Ca3 O1 74.42(8) . . ?
O2D Ca3 O1 75.05(8) . . ?
O2F Ca3 O1 74.15(8) . . ?
O1E Ca3 O2C 86.95(8) . . ?
O1D Ca3 O2C 121.75(8) . . ?
O2E Ca3 O2C 92.52(8) . . ?
O2D Ca3 O2C 77.99(8) . . ?
O2F Ca3 O2C 146.46(7) . . ?
O1 Ca3 O2C 72.31(8) . . ?
O1G Ca4 O2E 122.64(9) . . ?
O1G Ca4 O2F 136.17(8) . . ?
O2E Ca4 O2F 78.39(8) . . ?
O1G Ca4 O1F 73.70(8) . . ?
O2E Ca4 O1F 81.65(9) . . ?
O2F Ca4 O1F 72.28(8) . . ?
O1G Ca4 O2H 87.45(8) . . ?
O2E Ca4 O2H 146.05(8) . . ?
O2F Ca4 O2H 90.44(8) . . ?
O1F Ca4 O2H 125.56(8) . . ?
O1G Ca4 O1 144.49(8) . . ?
O2E Ca4 O1 74.33(8) . . ?
O2F Ca4 O1 74.07(8) . . ?
O1F Ca4 O1 141.80(8) . . ?
O2H Ca4 O1 71.78(7) . . ?
O1G Ca4 O2G 71.92(8) . . ?
O2E Ca4 O2G 96.51(8) . . ?
O2F Ca4 O2G 149.33(8) . . ?
O1F Ca4 O2G 137.49(8) . . ?
O2H Ca4 O2G 76.96(7) . . ?
O1 Ca4 O2G 75.43(8) . . ?
Ca1 O1 Ca3 179.14(12) . . ?
Ca1 O1 Ca4 90.57(7) . . ?
Ca3 O1 Ca4 88.96(7) . . ?
Ca1 O1 Ca2 90.68(7) . . ?
Ca3 O1 Ca2 89.80(7) . . ?
Ca4 O1 Ca2 178.74(9) . . ?
Ca1 O1 K2 87.98(8) . . ?
Ca3 O1 K2 92.73(8) . . ?
Ca4 O1 K2 88.80(8) . . ?
Ca2 O1 K2 91.44(8) . . ?
Ca1 O1 K1 87.54(8) . . ?
Ca3 O1 K1 91.76(8) . . ?
Ca4 O1 K1 91.75(8) . . ?
Ca2 O1 K1 88.11(8) . . ?
O1M K1 O2H 124.88(15) . . ?
O1M K1 O2B 113.61(18) . . ?
O2H K1 O2B 79.42(7) . . ?
O1M K1 O2D 113.40(14) . . ?
O2H K1 O2D 121.72(8) . . ?
O2B K1 O2D 78.63(7) . . ?
O1M K1 O1 173.56(17) . . ?
O2H K1 O1 60.68(7) . . ?
O2B K1 O1 62.81(7) . . ?
O2D K1 O1 61.21(6) . . ?
O1M K1 O2F 123.16(17) . . ?
O2H K1 O2F 74.30(7) . . ?
O2B K1 O2F 122.84(7) . . ?
O2D K1 O2F 73.98(7) . . ?
O1 K1 O2F 60.04(6) . . ?
C1M O1M K1 126.4(5) . . ?
O1M C1M C2M 111.6(7) . . ?
O1M C1M H1M1 109.3 . . ?
C2M C1M H1M1 109.3 . . ?
O1M C1M H1M2 109.3 . . ?
C2M C1M H1M2 109.3 . . ?
H1M1 C1M H1M2 108.0 . . ?
C1M C2M H2M1 109.5 . . ?
C1M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
C1M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
O2M K2 O2A 121.99(14) . . ?
O2M K2 O2G 114.02(16) . . ?
O2A K2 O2G 80.00(7) . . ?
O2M K2 O1 175.26(15) . . ?
O2A K2 O1 61.99(7) . . ?
O2G K2 O1 63.21(7) . . ?
O2M K2 O2C 122.49(16) . . ?
O2A K2 O2C 74.99(7) . . ?
O2G K2 O2C 123.28(7) . . ?
O1 K2 O2C 60.07(6) . . ?
O2M K2 O2E 115.00(14) . . ?
O2A K2 O2E 123.00(8) . . ?
O2G K2 O2E 78.25(7) . . ?
O1 K2 O2E 61.13(7) . . ?
O2C K2 O2E 74.55(7) . . ?
C3M O2M K2 122.2(4) . . ?
C3M O2M H2M 120.8 . . ?
K2 O2M H2M 116.9 . . ?
O2M C3M C4M 113.4(6) . . ?
O2M C3M H3M1 108.9 . . ?
C4M C3M H3M1 108.9 . . ?
O2M C3M H3M2 108.9 . . ?
C4M C3M H3M2 108.9 . . ?
H3M1 C3M H3M2 107.7 . . ?
C3M C4M H4M1 109.5 . . ?
C3M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
C3M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
C2A O2A Ca2 119.15(17) . . ?
C2A O2A Ca1 135.59(17) . . ?
Ca2 O2A Ca1 90.59(7) . . ?
C2A O2A K2 116.52(17) . . ?
Ca2 O2A K2 94.63(7) . . ?
Ca1 O2A K2 90.57(8) . . ?
C6A C1A C2A 120.1(3) . . ?
C6A C1A C7A 119.5(3) . . ?
C2A C1A C7A 120.4(3) . . ?
O2A C2A C3A 119.7(3) . . ?
O2A C2A C1A 123.7(3) . . ?
C3A C2A C1A 116.6(3) . . ?
C4A C3A C2A 121.6(3) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C3A C4A C5A 120.8(3) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 118.9(3) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C5A C6A C1A 121.9(3) . . ?
C5A C6A H6A 119.1 . . ?
C1A C6A H6A 119.1 . . ?
O1A C7A O3A 120.7(3) . . ?
O1A C7A C1A 126.0(3) . . ?
O3A C7A C1A 113.3(3) . . ?
C7A O1A Ca1 137.32(19) . . ?
C7A O3A C8A 116.0(2) . . ?
O3A C8A C9A 105.0(3) . . ?
O3A C8A H8A1 110.8 . . ?
C9A C8A H8A1 110.8 . . ?
O3A C8A H8A2 110.8 . . ?
C9A C8A H8A2 110.8 . . ?
H8A1 C8A H8A2 108.8 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C2B O2B Ca2 136.22(18) . . ?
C2B O2B Ca1 118.23(17) . . ?
Ca2 O2B Ca1 90.55(7) . . ?
C2B O2B K1 119.32(17) . . ?
Ca2 O2B K1 90.91(7) . . ?
Ca1 O2B K1 89.66(7) . . ?
C6B C1B C2B 120.0(3) . . ?
C6B C1B C7B 119.4(3) . . ?
C2B C1B C7B 120.5(3) . . ?
O2B C2B C3B 119.4(3) . . ?
O2B C2B C1B 124.4(3) . . ?
C3B C2B C1B 116.2(3) . . ?
C4B C3B C2B 122.2(3) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C6B C5B C4B 119.0(3) . . ?
C6B C5B H5B 120.5 . . ?
C4B C5B H5B 120.5 . . ?
C5B C6B C1B 121.9(3) . . ?
C5B C6B H6B 119.1 . . ?
C1B C6B H6B 119.1 . . ?
O1B C7B O3B1 120.8(3) . . ?
O1B C7B O3B2 117.0(9) . . ?
O1B C7B C1B 126.1(3) . . ?
O3B1 C7B C1B 113.0(3) . . ?
O3B2 C7B C1B 107.9(9) . . ?
C7B O1B Ca2 138.1(2) . . ?
C7B O3B1 C8B1 117.4(3) . . ?
O3B1 C8B1 C9B1 110.8(3) . . ?
O3B1 C8B1 H8B1 109.5 . . ?
C9B1 C8B1 H8B1 109.5 . . ?
O3B1 C8B1 H8B2 109.5 . . ?
C9B1 C8B1 H8B2 109.5 . . ?
H8B1 C8B1 H8B2 108.1 . . ?
C8B1 C9B1 H9B1 109.5 . . ?
C8B1 C9B1 H9B2 109.5 . . ?
H9B1 C9B1 H9B2 109.5 . . ?
C8B1 C9B1 H9B3 109.5 . . ?
H9B1 C9B1 H9B3 109.5 . . ?
H9B2 C9B1 H9B3 109.5 . . ?
C8B2 O3B2 C7B 114(2) . . ?
O3B2 C8B2 C9B2 122(3) . . ?
O3B2 C8B2 H8B3 106.8 . . ?
C9B2 C8B2 H8B3 106.8 . . ?
O3B2 C8B2 H8B4 106.8 . . ?
C9B2 C8B2 H8B4 106.8 . . ?
H8B3 C8B2 H8B4 106.7 . . ?
C8B2 C9B2 H9B4 109.5 . . ?
C8B2 C9B2 H9B5 109.5 . . ?
H9B4 C9B2 H9B5 109.5 . . ?
C8B2 C9B2 H9B6 109.5 . . ?
H9B4 C9B2 H9B6 109.5 . . ?
H9B5 C9B2 H9B6 109.5 . . ?
C2C O2C Ca2 132.59(18) . . ?
C2C O2C Ca3 127.74(17) . . ?
Ca2 O2C Ca3 90.82(7) . . ?
C2C O2C K2 110.59(18) . . ?
Ca2 O2C K2 91.81(7) . . ?
Ca3 O2C K2 91.88(7) . . ?
C6C C1C C2C 120.1(3) . . ?
C6C C1C C7C 119.3(3) . . ?
C2C C1C C7C 120.6(3) . . ?
O2C C2C C3C 120.0(3) . . ?
O2C C2C C1C 123.0(3) . . ?
C3C C2C C1C 116.9(3) . . ?
C4C C3C C2C 121.7(3) . . ?
C4C C3C H3C 119.1 . . ?
C2C C3C H3C 119.1 . . ?
C3C C4C C5C 121.0(3) . . ?
C3C C4C H4C 119.5 . . ?
C5C C4C H4C 119.5 . . ?
C6C C5C C4C 118.8(3) . . ?
C6C C5C H5C 120.6 . . ?
C4C C5C H5C 120.6 . . ?
C5C C6C C1C 121.4(3) . . ?
C5C C6C H6C 119.3 . . ?
C1C C6C H6C 119.3 . . ?
O1C C7C O3C 120.4(3) . . ?
O1C C7C C1C 126.7(3) . . ?
O3C C7C C1C 112.9(3) . . ?
C7C O1C Ca2 134.4(2) . . ?
C7C O3C C8C 116.8(2) . . ?
O3C C8C C9C 106.3(3) . . ?
O3C C8C H8C1 110.5 . . ?
C9C C8C H8C1 110.5 . . ?
O3C C8C H8C2 110.5 . . ?
C9C C8C H8C2 110.5 . . ?
H8C1 C8C H8C2 108.7 . . ?
C8C C9C H9C1 109.5 . . ?
C8C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C8C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C2D O2D Ca3 136.35(17) . . ?
C2D O2D Ca2 132.34(18) . . ?
Ca3 O2D Ca2 90.43(7) . . ?
C2D O2D K1 96.57(17) . . ?
Ca3 O2D K1 92.46(8) . . ?
Ca2 O2D K1 88.23(7) . . ?
C6D C1D C2D 119.3(3) . . ?
C6D C1D C7D 118.9(3) . . ?
C2D C1D C7D 121.8(3) . . ?
O2D C2D C3D 119.7(3) . . ?
O2D C2D C1D 123.6(3) . . ?
C3D C2D C1D 116.6(3) . . ?
C4D C3D C2D 122.4(3) . . ?
C4D C3D H3D 118.8 . . ?
C2D C3D H3D 118.8 . . ?
C3D C4D C5D 120.8(3) . . ?
C3D C4D H4D 119.6 . . ?
C5D C4D H4D 119.6 . . ?
C6D C5D C4D 118.4(3) . . ?
C6D C5D H5D 120.8 . . ?
C4D C5D H5D 120.8 . . ?
C5D C6D C1D 122.4(3) . . ?
C5D C6D H6D 118.8 . . ?
C1D C6D H6D 118.8 . . ?
O1D C7D O3D 120.4(3) . . ?
O1D C7D C1D 126.5(3) . . ?
O3D C7D C1D 113.1(2) . . ?
C7D O1D Ca3 134.74(18) . . ?
C7D O3D C8D 116.0(2) . . ?
O3D C8D C9D 106.9(3) . . ?
O3D C8D H8D1 110.3 . . ?
C9D C8D H8D1 110.3 . . ?
O3D C8D H8D2 110.3 . . ?
C9D C8D H8D2 110.3 . . ?
H8D1 C8D H8D2 108.6 . . ?
C8D C9D H9D1 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C8D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C2E O2E Ca3 136.5(2) . . ?
C2E O2E Ca4 129.5(2) . . ?
Ca3 O2E Ca4 90.41(8) . . ?
C2E O2E K2 103.65(19) . . ?
Ca3 O2E K2 92.47(8) . . ?
Ca4 O2E K2 88.61(8) . . ?
C6E C1E C2E 119.6(3) . . ?
C6E C1E C7E 119.0(3) . . ?
C2E C1E C7E 121.4(3) . . ?
O2E C2E C3E 119.8(3) . . ?
O2E C2E C1E 123.4(3) . . ?
C3E C2E C1E 116.8(3) . . ?
C4E C3E C2E 121.9(4) . . ?
C4E C3E H3E 119.1 . . ?
C2E C3E H3E 119.1 . . ?
C3E C4E C5E 121.4(4) . . ?
C3E C4E H4E 119.3 . . ?
C5E C4E H4E 119.3 . . ?
C6E C5E C4E 118.4(3) . . ?
C6E C5E H5E 120.8 . . ?
C4E C5E H5E 120.8 . . ?
C5E C6E C1E 122.0(3) . . ?
C5E C6E H6E 119.0 . . ?
C1E C6E H6E 119.0 . . ?
O1E C7E O3E 120.5(3) . . ?
O1E C7E C1E 126.4(3) . . ?
O3E C7E C1E 113.1(3) . . ?
C7E O1E Ca3 135.38(19) . . ?
C7E O3E C8E 115.8(2) . . ?
O3E C8E C9E 106.0(3) . . ?
O3E C8E H8E1 110.5 . . ?
C9E C8E H8E1 110.5 . . ?
O3E C8E H8E2 110.5 . . ?
C9E C8E H8E2 110.5 . . ?
H8E1 C8E H8E2 108.7 . . ?
C8E C9E H9E1 109.5 . . ?
C8E C9E H9E2 109.5 . . ?
H9E1 C9E H9E2 109.5 . . ?
C8E C9E H9E3 109.5 . . ?
H9E1 C9E H9E3 109.5 . . ?
H9E2 C9E H9E3 109.5 . . ?
C2F O2F Ca3 138.93(19) . . ?
C2F O2F Ca4 127.67(18) . . ?
Ca3 O2F Ca4 89.92(7) . . ?
C2F O2F K1 102.63(18) . . ?
Ca3 O2F K1 91.03(8) . . ?
Ca4 O2F K1 91.10(7) . . ?
C6F C1F C2F 119.9(3) . . ?
C6F C1F C7F 119.0(3) . . ?
C2F C1F C7F 121.1(3) . . ?
O2F C2F C1F 123.0(3) . . ?
O2F C2F C3F 120.3(3) . . ?
C1F C2F C3F 116.7(3) . . ?
C4F C3F C2F 122.3(3) . . ?
C4F C3F H3F 118.9 . . ?
C2F C3F H3F 118.9 . . ?
C3F C4F C5F 120.6(3) . . ?
C3F C4F H4F 119.7 . . ?
C5F C4F H4F 119.7 . . ?
C6F C5F C4F 118.9(3) . . ?
C6F C5F H5F 120.6 . . ?
C4F C5F H5F 120.6 . . ?
C5F C6F C1F 121.6(3) . . ?
C5F C6F H6F 119.2 . . ?
C1F C6F H6F 119.2 . . ?
O1F C7F O3F 120.8(3) . . ?
O1F C7F C1F 126.0(3) . . ?
O3F C7F C1F 113.2(3) . . ?
C7F O1F Ca4 133.1(2) . . ?
C7F O3F C8F 116.0(3) . . ?
O3F C8F C9F 106.2(3) . . ?
O3F C8F H8F1 110.5 . . ?
C9F C8F H8F1 110.5 . . ?
O3F C8F H8F2 110.5 . . ?
C9F C8F H8F2 110.5 . . ?
H8F1 C8F H8F2 108.7 . . ?
C8F C9F H9F1 109.5 . . ?
C8F C9F H9F2 109.5 . . ?
H9F1 C9F H9F2 109.5 . . ?
C8F C9F H9F3 109.5 . . ?
H9F1 C9F H9F3 109.5 . . ?
H9F2 C9F H9F3 109.5 . . ?
C2G O2G Ca1 115.83(18) . . ?
C2G O2G Ca4 135.60(19) . . ?
Ca1 O2G Ca4 90.26(7) . . ?
C2G O2G K2 124.47(19) . . ?
Ca1 O2G K2 88.32(8) . . ?
Ca4 O2G K2 89.33(7) . . ?
C6G C1G C2G 119.9(3) . . ?
C6G C1G C7G 119.4(3) . . ?
C2G C1G C7G 120.7(3) . . ?
O2G C2G C1G 124.5(3) . . ?
O2G C2G C3G 118.8(3) . . ?
C1G C2G C3G 116.6(3) . . ?
C4G C3G C2G 121.8(3) . . ?
C4G C3G H3G 119.1 . . ?
C2G C3G H3G 119.1 . . ?
C3G C4G C5G 121.1(3) . . ?
C3G C4G H4G 119.5 . . ?
C5G C4G H4G 119.5 . . ?
C6G C5G C4G 118.4(3) . . ?
C6G C5G H5G 120.8 . . ?
C4G C5G H5G 120.8 . . ?
C5G C6G C1G 122.2(3) . . ?
C5G C6G H6G 118.9 . . ?
C1G C6G H6G 118.9 . . ?
O1G C7G O3G2 114.7(4) . . ?
O1G C7G O3G1 123.2(4) . . ?
O1G C7G C1G 126.4(3) . . ?
O3G2 C7G C1G 116.7(4) . . ?
O3G1 C7G C1G 109.4(4) . . ?
C7G O1G Ca4 137.9(2) . . ?
C7G O3G1 C8G1 113.9(6) . . ?
C9G1 C8G1 O3G1 109.4(7) . . ?
C9G1 C8G1 H8G1 109.8 . . ?
O3G1 C8G1 H8G1 109.8 . . ?
C9G1 C8G1 H8G2 109.8 . . ?
O3G1 C8G1 H8G2 109.8 . . ?
H8G1 C8G1 H8G2 108.3 . . ?
C8G1 C9G1 H9G1 109.5 . . ?
C8G1 C9G1 H9G2 109.5 . . ?
H9G1 C9G1 H9G2 109.5 . . ?
C8G1 C9G1 H9G3 109.5 . . ?
H9G1 C9G1 H9G3 109.5 . . ?
H9G2 C9G1 H9G3 109.5 . . ?
C7G O3G2 C8G2 118.3(6) . . ?
O3G2 C8G2 C9G2 106.5(6) . . ?
O3G2 C8G2 H8G3 110.4 . . ?
C9G2 C8G2 H8G3 110.4 . . ?
O3G2 C8G2 H8G4 110.4 . . ?
C9G2 C8G2 H8G4 110.4 . . ?
H8G3 C8G2 H8G4 108.6 . . ?
C8G2 C9G2 H9G4 109.5 . . ?
C8G2 C9G2 H9G5 109.5 . . ?
H9G4 C9G2 H9G5 109.5 . . ?
C8G2 C9G2 H9G6 109.5 . . ?
H9G4 C9G2 H9G6 109.5 . . ?
H9G5 C9G2 H9G6 109.5 . . ?
C2H O2H Ca1 137.53(17) . . ?
C2H O2H Ca4 116.90(17) . . ?
Ca1 O2H Ca4 91.46(8) . . ?
C2H O2H K1 113.92(17) . . ?
Ca1 O2H K1 91.83(8) . . ?
Ca4 O2H K1 96.20(7) . . ?
C6H C1H C2H 119.9(3) . . ?
C6H C1H C7H 119.4(3) . . ?
C2H C1H C7H 120.7(3) . . ?
O2H C2H C3H 119.5(3) . . ?
O2H C2H C1H 123.8(3) . . ?
C3H C2H C1H 116.7(3) . . ?
C4H C3H C2H 122.5(3) . . ?
C4H C3H H3H 118.7 . . ?
C2H C3H H3H 118.7 . . ?
C3H C4H C5H 120.5(3) . . ?
C3H C4H H4H 119.8 . . ?
C5H C4H H4H 119.8 . . ?
C6H C5H C4H 118.8(3) . . ?
C6H C5H H5H 120.6 . . ?
C4H C5H H5H 120.6 . . ?
C5H C6H C1H 121.7(3) . . ?
C5H C6H H6H 119.2 . . ?
C1H C6H H6H 119.2 . . ?
O1H C7H O3H 120.3(3) . . ?
O1H C7H C1H 126.5(3) . . ?
O3H C7H C1H 113.2(3) . . ?
C7H O1H Ca1 137.20(19) . . ?
C7H O3H C8H 116.9(2) . . ?
O3H C8H C9H 106.1(3) . . ?
O3H C8H H8H1 110.5 . . ?
C9H C8H H8H1 110.5 . . ?
O3H C8H H8H2 110.5 . . ?
C9H C8H H8H2 110.5 . . ?
H8H1 C8H H8H2 108.7 . . ?
C8H C9H H9H1 109.5 . . ?
C8H C9H H9H2 109.5 . . ?
H9H1 C9H H9H2 109.5 . . ?
C8H C9H H9H3 109.5 . . ?
H9H1 C9H H9H3 109.5 . . ?
H9H2 C9H H9H3 109.5 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.098



#===========================================================================END

#=====================  End of CIF submission =================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C2H5OH, toluene'
####################################################################### 
# 
# 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 2420421'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H50 Ca3 O20, 1.742(C4 H8 O), 0.258(C H4 O)'
_chemical_formula_sum            'C57.23 H64.97 Ca3 O22'
_chemical_formula_weight         1225.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.522(3)
_cell_length_b                   12.290(3)
_cell_length_c                   12.746(3)
_cell_angle_alpha                103.98(3)
_cell_angle_beta                 97.10(2)
_cell_angle_gamma                105.23(2)
_cell_volume                     1512.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4633
_cell_measurement_theta_min      3.1090
_cell_measurement_theta_max      29.0980

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             644.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.349
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.772
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3568
_diffrn_reflns_number            11034
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.766
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6507
_reflns_number_gt                5211
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0725P)²+1.2377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6507
_refine_ls_number_parameters     394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Ca1 Ca 0.33961(5) 0.29831(4) 0.60524(4) 0.02732(15) Uani 1 1 d . . . . .
Ca2 Ca 0.500000 0.500000 0.500000 0.02697(17) Uani 1 2 d S . P A .
O1A O 0.3047(2) 0.38581(14) 0.78181(14) 0.0351(4) Uani 1 1 d . . . . .
O2A O 0.33907(18) 0.48962(14) 0.61066(13) 0.0293(4) Uani 1 1 d . . . . .
O3A O 0.3153(2) 0.51111(16) 0.94378(14) 0.0453(5) Uani 1 1 d . . . . .
C1A C 0.3078(2) 0.58454(19) 0.79083(18) 0.0233(5) Uani 1 1 d . . . . .
C2A C 0.3195(2) 0.5787(2) 0.67912(18) 0.0253(5) Uani 1 1 d . . . . .
C3A C 0.3125(3) 0.6785(2) 0.6441(2) 0.0351(6) Uani 1 1 d . . . . .
H3A H 0.317095 0.676913 0.569775 0.042 Uiso 1 1 calc R U . . .
C4A C 0.2993(3) 0.7769(2) 0.7139(2) 0.0350(6) Uani 1 1 d . . . . .
H4A H 0.295685 0.842220 0.687526 0.042 Uiso 1 1 calc R U . . .
C5A C 0.2912(3) 0.7824(2) 0.8240(2) 0.0307(5) Uani 1 1 d . . . . .
H5A H 0.283534 0.851292 0.872580 0.037 Uiso 1 1 calc R U . . .
C6A C 0.2945(2) 0.6868(2) 0.86017(18) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.287553 0.689829 0.934358 0.032 Uiso 1 1 calc R U . . .
C7A C 0.3092(3) 0.4844(2) 0.83387(19) 0.0287(5) Uani 1 1 d . . . . .
C8A C 0.3137(5) 0.4153(3) 0.9918(2) 0.0620(11) Uani 1 1 d . . . . .
H8A1 H 0.229616 0.351260 0.959198 0.093 Uiso 1 1 calc R U . . .
H8A2 H 0.320589 0.443409 1.071682 0.093 Uiso 1 1 calc R U . . .
H8A3 H 0.389998 0.386387 0.976930 0.093 Uiso 1 1 calc R U . . .
O1B O 0.30280(18) 0.10316(14) 0.49948(13) 0.0303(4) Uani 1 1 d . . . . .
O2B O 0.63371(19) 0.69479(14) 0.57376(13) 0.0324(4) Uani 1 1 d . . . . .
O3B O 0.3301(2) -0.05296(14) 0.38415(14) 0.0347(4) Uani 1 1 d . . . . .
C1B C 0.3242(2) 0.10602(19) 0.31428(18) 0.0244(5) Uani 1 1 d . . . . .
C2B C 0.6534(2) 0.7711(2) 0.67015(18) 0.0262(5) Uani 1 1 d . . . . .
C3B C 0.6497(3) 0.7317(2) 0.76573(19) 0.0299(5) Uani 1 1 d . . . . .
H3B H 0.634312 0.650275 0.758362 0.036 Uiso 1 1 calc R U . . .
C4B C 0.6677(3) 0.8080(2) 0.86900(19) 0.0320(5) Uani 1 1 d . . . . .
H4B H 0.664485 0.778478 0.931284 0.038 Uiso 1 1 calc R U . . .
C5B C 0.3094(3) 0.0717(2) 0.1169(2) 0.0341(6) Uani 1 1 d . . . . .
H5B H 0.295988 0.019126 0.045442 0.041 Uiso 1 1 calc R U . . .
C6B C 0.3064(3) 0.0306(2) 0.20787(19) 0.0290(5) Uani 1 1 d . . . . .
H6B H 0.291954 -0.051088 0.198608 0.035 Uiso 1 1 calc R U . . .
C7B C 0.3174(2) 0.05600(19) 0.40746(19) 0.0257(5) Uani 1 1 d . . . . .
C8B C 0.3252(3) -0.1062(2) 0.4741(2) 0.0425(7) Uani 1 1 d . . . . .
H8B1 H 0.393022 -0.053812 0.538789 0.064 Uiso 1 1 calc R U . . .
H8B2 H 0.343400 -0.181816 0.451700 0.064 Uiso 1 1 calc R U . . .
H8B3 H 0.235767 -0.119020 0.492628 0.064 Uiso 1 1 calc R U . . .
O1C O 0.46564(18) 0.22648(15) 0.72073(14) 0.0328(4) Uani 1 1 d . . . . .
O2C O 0.57075(17) 0.40200(14) 0.62529(13) 0.0301(4) Uani 1 1 d . . . . .
O3C O 0.60234(17) 0.21572(14) 0.86246(13) 0.0302(4) Uani 1 1 d . . . . .
C1C C 0.6949(2) 0.3512(2) 0.76919(18) 0.0263(5) Uani 1 1 d . . . . .
C2C C 0.6831(2) 0.4164(2) 0.69054(19) 0.0266(5) Uani 1 1 d . . . . .
C3C C 0.8024(3) 0.5014(2) 0.6872(2) 0.0329(5) Uani 1 1 d . . . . .
H3C H 0.798836 0.544582 0.634908 0.039 Uiso 1 1 calc R U . . .
C4C C 0.9229(3) 0.5236(2) 0.7567(2) 0.0367(6) Uani 1 1 d . . . . .
H4C H 0.999991 0.582256 0.752568 0.044 Uiso 1 1 calc R U . . .
C5C C 0.9328(3) 0.4602(2) 0.8337(2) 0.0366(6) Uani 1 1 d . . . . .
H5C H 1.016028 0.475598 0.881831 0.044 Uiso 1 1 calc R U . . .
C6C C 0.8204(3) 0.3757(2) 0.8384(2) 0.0321(5) Uani 1 1 d . . . . .
H6C H 0.827406 0.332231 0.890093 0.039 Uiso 1 1 calc R U . . .
C7C C 0.5777(2) 0.26140(19) 0.77896(18) 0.0249(5) Uani 1 1 d . . . . .
C8C C 0.4874(3) 0.1295(2) 0.8768(2) 0.0352(6) Uani 1 1 d . . . . .
H8C1 H 0.412843 0.162916 0.883120 0.053 Uiso 1 1 calc R U . . .
H8C2 H 0.511419 0.107736 0.943921 0.053 Uiso 1 1 calc R U . . .
H8C3 H 0.460183 0.059369 0.812933 0.053 Uiso 1 1 calc R U . . .
O1M O 0.1038(2) 0.24609(18) 0.54034(19) 0.0534(6) Uani 1 1 d . . . . .
H1M H 0.065761 0.199787 0.477514 0.080 Uiso 1 1 d R U . . .
C1M C 0.0254(3) 0.3274(3) 0.5594(4) 0.0821(15) Uani 1 1 d . . . . .
H1M1 H 0.085995 0.407697 0.592755 0.123 Uiso 1 1 calc R U . . .
H1M2 H -0.034525 0.306595 0.609282 0.123 Uiso 1 1 calc R U . . .
H1M3 H -0.028207 0.322947 0.489030 0.123 Uiso 1 1 calc R U . . .
O1D O 0.0250(3) -0.0909(2) 0.6578(2) 0.0619(8) Uani 0.871(4) 1 d . . P A 1
C1D C 0.0673(5) 0.0294(3) 0.6598(3) 0.0666(13) Uani 0.871(4) 1 d . . P A 1
H1D1 H 0.008034 0.043368 0.601213 0.080 Uiso 0.871(4) 1 calc R U P A 1
H1D2 H 0.160600 0.051876 0.647538 0.080 Uiso 0.871(4) 1 calc R U P A 1
C2D C 0.0596(5) 0.1002(4) 0.7715(4) 0.0651(11) Uani 0.871(4) 1 d . . P A 1
H2D1 H 0.129785 0.177707 0.796171 0.078 Uiso 0.871(4) 1 calc R U P A 1
H2D2 H -0.029902 0.111747 0.772307 0.078 Uiso 0.871(4) 1 calc R U P A 1
C3D C 0.0842(5) 0.0223(4) 0.8399(3) 0.0794(16) Uani 0.871(4) 1 d . . P A 1
H3D1 H 0.181556 0.033087 0.860243 0.095 Uiso 0.871(4) 1 calc R U P A 1
H3D2 H 0.047970 0.038840 0.908083 0.095 Uiso 0.871(4) 1 calc R U P A 1
C4D C 0.0129(4) -0.0973(4) 0.7687(3) 0.0551(10) Uani 0.871(4) 1 d . . P A 1
H4D1 H 0.054903 -0.154785 0.788380 0.066 Uiso 0.871(4) 1 calc R U P A 1
H4D2 H -0.082673 -0.120548 0.775106 0.066 Uiso 0.871(4) 1 calc R U P A 1
O2M O 0.1382(17) 0.1553(17) 0.6794(17) 0.067(6) Uani 0.129(4) 1 d D . P A 2
H2M H 0.160249 0.116228 0.720357 0.101 Uiso 0.129(4) 1 d R U P A 2
C2M C 0.044(3) 0.185(2) 0.746(2) 0.0651(11) Uani 0.129(4) 1 d D . P A 2
H2M1 H -0.013208 0.113547 0.757048 0.098 Uiso 0.129(4) 1 calc R U P A 2
H2M2 H 0.093725 0.239819 0.817880 0.098 Uiso 0.129(4) 1 calc R U P A 2
H2M3 H -0.011603 0.222472 0.708715 0.098 Uiso 0.129(4) 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
Ca1 O2A 2.3370(17) . ?
Ca1 O1C 2.3377(18) . ?
Ca1 O2B 2.3518(17) 2_666 ?
Ca1 O1B 2.3537(19) . ?
Ca1 O1A 2.3662(18) . ?
Ca1 O1M 2.378(2) . ?
Ca1 O2C 2.3802(19) . ?
Ca1 O2M 2.795(17) . ?
Ca2 O2B 2.3260(19) 2_666 ?
Ca2 O2B 2.3260(19) . ?
Ca2 O2A 2.3316(18) 2_666 ?
Ca2 O2A 2.3317(18) . ?
Ca2 O2C 2.3795(17) . ?
Ca2 O2C 2.3795(17) 2_666 ?
O1A C7A 1.219(3) . ?
O2A C2A 1.305(3) . ?
O3A C7A 1.349(3) . ?
O3A C8A 1.450(3) . ?
C1A C6A 1.403(3) . ?
C1A C2A 1.430(3) . ?
C1A C7A 1.466(3) . ?
C2A C3A 1.419(3) . ?
C3A C4A 1.368(3) . ?
C4A C5A 1.403(3) . ?
C5A C6A 1.369(3) . ?
O1B C7B 1.224(3) . ?
O2B C2B 1.308(3) . ?
O3B C7B 1.346(3) . ?
O3B C8B 1.451(3) . ?
C1B C6B 1.404(3) . ?
C1B C2B 1.425(3) 2_666 ?
C1B C7B 1.464(3) . ?
C2B C3B 1.417(3) . ?
C3B C4B 1.377(3) . ?
C4B C5B 1.396(3) 2_666 ?
C5B C6B 1.373(3) . ?
O1C C7C 1.221(3) . ?
O2C C2C 1.302(3) . ?
O3C C7C 1.346(3) . ?
O3C C8C 1.447(3) . ?
C1C C6C 1.410(3) . ?
C1C C2C 1.439(3) . ?
C1C C7C 1.464(3) . ?
C2C C3C 1.420(4) . ?
C3C C4C 1.376(4) . ?
C4C C5C 1.402(4) . ?
C5C C6C 1.373(4) . ?
O1M C1M 1.450(4) . ?
O1D C1D 1.420(5) . ?
O1D C4D 1.453(5) . ?
C1D C2D 1.502(6) . ?
C2D C3D 1.490(6) . ?
C3D C4D 1.468(6) . ?
O2M C2M 1.443(18) . ?

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
O2A Ca1 O1C 131.69(7) . . ?
O2A Ca1 O2B 77.84(6) . 2_666 ?
O1C Ca1 O2B 125.84(7) . 2_666 ?
O2A Ca1 O1B 148.42(6) . . ?
O1C Ca1 O1B 77.17(7) . . ?
O2B Ca1 O1B 73.28(6) 2_666 . ?
O2A Ca1 O1A 72.93(6) . . ?
O1C Ca1 O1A 77.34(7) . . ?
O2B Ca1 O1A 150.70(6) 2_666 . ?
O1B Ca1 O1A 134.34(6) . . ?
O2A Ca1 O1M 85.04(7) . . ?
O1C Ca1 O1M 131.12(8) . . ?
O2B Ca1 O1M 87.63(8) 2_666 . ?
O1B Ca1 O1M 81.31(7) . . ?
O1A Ca1 O1M 87.81(8) . . ?
O2A Ca1 O2C 76.35(6) . . ?
O1C Ca1 O2C 72.06(6) . . ?
O2B Ca1 O2C 75.16(7) 2_666 . ?
O1B Ca1 O2C 107.67(7) . . ?
O1A Ca1 O2C 99.57(7) . . ?
O1M Ca1 O2C 156.82(8) . . ?
O2A Ca1 O2M 119.7(4) . . ?
O1C Ca1 O2M 78.4(4) . . ?
O2B Ca1 O2M 131.3(4) 2_666 . ?
O1B Ca1 O2M 73.1(4) . . ?
O1A Ca1 O2M 65.1(4) . . ?
O1M Ca1 O2M 53.3(4) . . ?
O2C Ca1 O2M 149.3(4) . . ?
O2B Ca2 O2B 180.0 2_666 . ?
O2B Ca2 O2A 101.54(6) 2_666 2_666 ?
O2B Ca2 O2A 78.46(7) . 2_666 ?
O2B Ca2 O2A 78.46(7) 2_666 . ?
O2B Ca2 O2A 101.54(7) . . ?
O2A Ca2 O2A 180.0 2_666 . ?
O2B Ca2 O2C 75.65(6) 2_666 . ?
O2B Ca2 O2C 104.35(6) . . ?
O2A Ca2 O2C 103.54(6) 2_666 . ?
O2A Ca2 O2C 76.46(6) . . ?
O2B Ca2 O2C 104.35(6) 2_666 2_666 ?
O2B Ca2 O2C 75.65(6) . 2_666 ?
O2A Ca2 O2C 76.46(6) 2_666 2_666 ?
O2A Ca2 O2C 103.54(6) . 2_666 ?
O2C Ca2 O2C 180.0 . 2_666 ?
C7A O1A Ca1 135.85(16) . . ?
C2A O2A Ca2 126.10(15) . . ?
C2A O2A Ca1 137.59(15) . . ?
Ca2 O2A Ca1 89.27(6) . . ?
C7A O3A C8A 115.4(2) . . ?
C6A C1A C2A 119.9(2) . . ?
C6A C1A C7A 119.4(2) . . ?
C2A C1A C7A 120.7(2) . . ?
O2A C2A C3A 119.5(2) . . ?
O2A C2A C1A 124.0(2) . . ?
C3A C2A C1A 116.5(2) . . ?
C4A C3A C2A 122.1(2) . . ?
C3A C4A C5A 120.7(2) . . ?
C6A C5A C4A 118.9(2) . . ?
C5A C6A C1A 121.9(2) . . ?
O1A C7A O3A 120.3(2) . . ?
O1A C7A C1A 127.3(2) . . ?
O3A C7A C1A 112.3(2) . . ?
C7B O1B Ca1 135.38(15) . . ?
C2B O2B Ca2 132.46(15) . . ?
C2B O2B Ca1 136.51(15) . 2_666 ?
Ca2 O2B Ca1 89.05(6) . 2_666 ?
C7B O3B C8B 115.38(19) . . ?
C6B C1B C2B 119.9(2) . 2_666 ?
C6B C1B C7B 118.9(2) . . ?
C2B C1B C7B 121.1(2) 2_666 . ?
O2B C2B C3B 119.5(2) . . ?
O2B C2B C1B 123.7(2) . 2_666 ?
C3B C2B C1B 116.8(2) . 2_666 ?
C4B C3B C2B 121.9(2) . . ?
C3B C4B C5B 120.7(2) . 2_666 ?
C6B C5B C4B 118.9(2) . 2_666 ?
C5B C6B C1B 121.8(2) . . ?
O1B C7B O3B 120.0(2) . . ?
O1B C7B C1B 126.8(2) . . ?
O3B C7B C1B 113.16(19) . . ?
C7C O1C Ca1 136.54(15) . . ?
C2C O2C Ca2 135.20(15) . . ?
C2C O2C Ca1 136.52(15) . . ?
Ca2 O2C Ca1 87.13(6) . . ?
C7C O3C C8C 114.90(19) . . ?
C6C C1C C2C 119.4(2) . . ?
C6C C1C C7C 119.9(2) . . ?
C2C C1C C7C 120.7(2) . . ?
O2C C2C C3C 119.8(2) . . ?
O2C C2C C1C 123.7(2) . . ?
C3C C2C C1C 116.4(2) . . ?
C4C C3C C2C 122.5(2) . . ?
C3C C4C C5C 120.5(2) . . ?
C6C C5C C4C 118.9(2) . . ?
C5C C6C C1C 122.2(2) . . ?
O1C C7C O3C 119.6(2) . . ?
O1C C7C C1C 127.0(2) . . ?
O3C C7C C1C 113.5(2) . . ?
C1M O1M Ca1 124.31(19) . . ?
C1D O1D C4D 108.6(3) . . ?
O1D C1D C2D 107.0(3) . . ?
C3D C2D C1D 100.7(4) . . ?
C4D C3D C2D 104.4(3) . . ?
O1D C4D C3D 104.5(3) . . ?
C2M O2M Ca1 130.4(16) . . ?

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
Ca2 O2A C2A C3A 46.9(3) . . . . ?
Ca1 O2A C2A C3A -172.31(18) . . . . ?
Ca2 O2A C2A C1A -131.3(2) . . . . ?
Ca1 O2A C2A C1A 9.5(4) . . . . ?
C6A C1A C2A O2A 176.4(2) . . . . ?
C7A C1A C2A O2A -3.9(4) . . . . ?
C6A C1A C2A C3A -1.9(3) . . . . ?
C7A C1A C2A C3A 177.9(2) . . . . ?
O2A C2A C3A C4A -176.4(3) . . . . ?
C1A C2A C3A C4A 1.9(4) . . . . ?
C2A C3A C4A C5A -0.5(4) . . . . ?
C3A C4A C5A C6A -1.0(4) . . . . ?
C4A C5A C6A C1A 1.0(4) . . . . ?
C2A C1A C6A C5A 0.5(4) . . . . ?
C7A C1A C6A C5A -179.3(2) . . . . ?
Ca1 O1A C7A O3A -163.85(18) . . . . ?
Ca1 O1A C7A C1A 16.6(4) . . . . ?
C8A O3A C7A O1A -1.0(4) . . . . ?
C8A O3A C7A C1A 178.6(3) . . . . ?
C6A C1A C7A O1A 171.0(2) . . . . ?
C2A C1A C7A O1A -8.7(4) . . . . ?
C6A C1A C7A O3A -8.5(3) . . . . ?
C2A C1A C7A O3A 171.7(2) . . . . ?
Ca2 O2B C2B C3B 33.6(3) . . . . ?
Ca1 O2B C2B C3B -167.67(17) 2_666 . . . ?
Ca2 O2B C2B C1B -144.90(19) . . . 2_666 ?
Ca1 O2B C2B C1B 13.9(4) 2_666 . . 2_666 ?
O2B C2B C3B C4B -179.0(2) . . . . ?
C1B C2B C3B C4B -0.4(4) 2_666 . . . ?
C2B C3B C4B C5B -0.1(4) . . . 2_666 ?
C4B C5B C6B C1B 0.8(4) 2_666 . . . ?
C2B C1B C6B C5B -0.3(4) 2_666 . . . ?
C7B C1B C6B C5B 178.9(2) . . . . ?
Ca1 O1B C7B O3B 157.57(17) . . . . ?
Ca1 O1B C7B C1B -21.9(4) . . . . ?
C8B O3B C7B O1B -0.1(3) . . . . ?
C8B O3B C7B C1B 179.5(2) . . . . ?
C6B C1B C7B O1B -163.7(2) . . . . ?
C2B C1B C7B O1B 15.4(4) 2_666 . . . ?
C6B C1B C7B O3B 16.8(3) . . . . ?
C2B C1B C7B O3B -164.1(2) 2_666 . . . ?
Ca2 O2C C2C C3C -6.9(3) . . . . ?
Ca1 O2C C2C C3C -170.39(16) . . . . ?
Ca2 O2C C2C C1C 172.27(15) . . . . ?
Ca1 O2C C2C C1C 8.8(3) . . . . ?
C6C C1C C2C O2C -178.2(2) . . . . ?
C7C C1C C2C O2C 0.9(3) . . . . ?
C6C C1C C2C C3C 1.1(3) . . . . ?
C7C C1C C2C C3C -179.9(2) . . . . ?
O2C C2C C3C C4C 177.6(2) . . . . ?
C1C C2C C3C C4C -1.7(3) . . . . ?
C2C C3C C4C C5C 1.1(4) . . . . ?
C3C C4C C5C C6C 0.1(4) . . . . ?
C4C C5C C6C C1C -0.6(4) . . . . ?
C2C C1C C6C C5C 0.1(4) . . . . ?
C7C C1C C6C C5C -179.0(2) . . . . ?
Ca1 O1C C7C O3C 157.51(16) . . . . ?
Ca1 O1C C7C C1C -22.5(4) . . . . ?
C8C O3C C7C O1C -2.0(3) . . . . ?
C8C O3C C7C C1C 178.03(19) . . . . ?
C6C C1C C7C O1C -175.5(2) . . . . ?
C2C C1C C7C O1C 5.5(4) . . . . ?
C6C C1C C7C O3C 4.5(3) . . . . ?
C2C C1C C7C O3C -174.49(19) . . . . ?
C4D O1D C1D C2D -9.4(5) . . . . ?
O1D C1D C2D C3D 29.2(5) . . . . ?
C1D C2D C3D C4D -38.1(5) . . . . ?
C1D O1D C4D C3D -14.9(5) . . . . ?
C2D C3D C4D O1D 33.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1M H1M O1D^a 0.84 1.87 2.706(3) 176.5 2_556 yes

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3OH, THF'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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 2420423'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_4                   
;
PROBLEM: Atom O1G             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: he high variation in ADP max/min ratio of O1G and C1G is caused by a disorder of the alkoxide group. We have tried to resolve this disorder by assigning two alternative positions, but atoms continue to have a high ADP max/min ratio.
;
# Added during the CSD deposition process: Wednesday 29 January 2025 05:32 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H58 Ca2 Na2 O22'
_chemical_formula_sum            'C52 H58 Ca2 Na2 O22'
_chemical_formula_weight         1161.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.359(3)
_cell_length_b                   16.571(2)
_cell_length_c                   27.326(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.09(2)
_cell_angle_gamma                90
_cell_volume                     5336.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6524
_cell_measurement_theta_min      3.0230
_cell_measurement_theta_max      29.0750

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_oxdiff_exptl_absorpt_empirical_full_max 1.433
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3568
_diffrn_reflns_number            13234
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13234
_reflns_number_gt                9935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_special_details          'Refined as a 2-component twin.,Twin'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5710 1319 33506 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4290 1287 33506 nmt -0.9990 -0.0000 0.0011 -0.0015 -1.0005 -0.0019 1.9367
-0.0041 0.9996
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9716° 
around [0.00 -0.00 1.00] (reciprocal) or [0.70 -0.00 0.72] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+69.4651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13234
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.1008
_refine_ls_wR_factor_ref         0.2778
_refine_ls_wR_factor_gt          0.2671
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
Ca1 Ca 0.83558(13) 0.33420(9) 0.25532(7) 0.0105(3) Uani 1 1 d . . . . .
Ca2 Ca 0.66397(13) 0.51695(9) 0.24746(7) 0.0111(3) Uani 1 1 d . . . . .
O1A O 1.0324(5) 0.3328(4) 0.3211(2) 0.0159(12) Uani 1 1 d . . . . .
O2A O 0.8791(5) 0.2049(3) 0.2984(2) 0.0137(11) Uani 1 1 d . . . . .
O3A O 1.1888(5) 0.3269(4) 0.4030(3) 0.0278(15) Uani 1 1 d . . . . .
C1A C 0.9422(8) 0.1917(5) 0.3525(4) 0.0200(13) Uani 1 1 d . . . . .
C2A C 1.0411(8) 0.2350(5) 0.3879(4) 0.0200(13) Uani 1 1 d . . . . .
C3A C 1.0996(8) 0.2172(6) 0.4446(4) 0.026(2) Uani 1 1 d . . . . .
H3A H 1.165338 0.247861 0.467463 0.032 Uiso 1 1 calc R U . . .
C4A C 1.0667(9) 0.1581(6) 0.4683(4) 0.031(2) Uani 1 1 d . . . . .
H4A H 1.108584 0.147477 0.506974 0.037 Uiso 1 1 calc R U . . .
C5A C 0.9714(10) 0.1141(6) 0.4351(4) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.947135 0.072504 0.451023 0.037 Uiso 1 1 calc R U . . .
C6A C 0.9093(9) 0.1300(6) 0.3778(4) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.843870 0.098591 0.355674 0.030 Uiso 1 1 calc R U . . .
C7A C 1.0833(7) 0.3010(6) 0.3663(4) 0.022(2) Uani 1 1 d . . . . .
C8A C 1.2297(9) 0.3956(6) 0.3858(5) 0.032(2) Uani 1 1 d . . . . .
H8A1 H 1.305969 0.409639 0.414873 0.048 Uiso 1 1 calc R U . . .
H8A2 H 1.232538 0.382767 0.351481 0.048 Uiso 1 1 calc R U . . .
H8A3 H 1.178581 0.441465 0.379324 0.048 Uiso 1 1 calc R U . . .
O1B O 0.7682(5) 0.2486(3) 0.1769(2) 0.0148(12) Uani 1 1 d . . . . .
O2B O 0.8995(5) 0.3885(3) 0.1985(2) 0.0160(12) Uani 1 1 d . . . . .
O3B O 0.7100(5) 0.1985(4) 0.0919(3) 0.0181(13) Uani 1 1 d . . . . .
C1B C 0.8409(7) 0.3039(5) 0.1182(4) 0.0157(17) Uani 1 1 d . . . . .
C2B C 0.9022(7) 0.3691(5) 0.1526(3) 0.0125(16) Uani 1 1 d . . . . .
C3B C 0.9654(8) 0.4172(6) 0.1339(4) 0.0212(19) Uani 1 1 d . . . . .
H3B H 1.008628 0.460945 0.156366 0.025 Uiso 1 1 calc R U . . .
C4B C 0.9664(8) 0.4029(6) 0.0847(4) 0.022(2) Uani 1 1 d . . . . .
H4B H 1.008849 0.437091 0.073394 0.027 Uiso 1 1 calc R U . . .
C5B C 0.9048(8) 0.3377(5) 0.0509(4) 0.0217(19) Uani 1 1 d . . . . .
H5B H 0.906349 0.326632 0.017171 0.026 Uiso 1 1 calc R U . . .
C6B C 0.8431(7) 0.2910(5) 0.0676(4) 0.0177(18) Uani 1 1 d . . . . .
H6B H 0.799717 0.247971 0.044320 0.021 Uiso 1 1 calc R U . . .
C7B C 0.7724(7) 0.2503(5) 0.1324(3) 0.0136(16) Uani 1 1 d . . . . .
C8B C 0.6394(9) 0.1419(6) 0.1022(4) 0.027(2) Uani 1 1 d . . . . .
H8B1 H 0.598452 0.107626 0.069464 0.040 Uiso 1 1 calc R U . . .
H8B2 H 0.687133 0.108144 0.134227 0.040 Uiso 1 1 calc R U . . .
H8B3 H 0.584803 0.171610 0.109792 0.040 Uiso 1 1 calc R U . . .
O1C O 0.7909(5) 0.3412(3) 0.3334(2) 0.0130(12) Uani 1 1 d . . . . .
O2C O 0.8556(5) 0.4708(3) 0.2904(2) 0.0123(11) Uani 1 1 d . . . . .
O3C O 0.8381(5) 0.3570(4) 0.4228(2) 0.0206(13) Uani 1 1 d . . . . .
C1C C 0.9298(7) 0.4416(5) 0.3877(3) 0.0132(16) Uani 1 1 d . . . . .
C2C C 0.9283(7) 0.4849(5) 0.3427(3) 0.0124(16) Uani 1 1 d . . . . .
C3C C 1.0102(8) 0.5469(5) 0.3565(4) 0.0202(18) Uani 1 1 d . . . . .
H3C H 1.011378 0.578039 0.327535 0.024 Uiso 1 1 calc R U . . .
C4C C 1.0876(8) 0.5633(5) 0.4103(4) 0.0221(19) Uani 1 1 d . . . . .
H4C H 1.142231 0.604619 0.417891 0.027 Uiso 1 1 calc R U . . .
C5C C 1.0878(7) 0.5206(6) 0.4540(4) 0.0202(19) Uani 1 1 d . . . . .
H5C H 1.141746 0.533291 0.491056 0.024 Uiso 1 1 calc R U . . .
C6C C 1.0103(7) 0.4600(6) 0.4437(4) 0.0206(18) Uani 1 1 d . . . . .
H6C H 1.010116 0.430727 0.473587 0.025 Uiso 1 1 calc R U . . .
C7C C 0.8473(7) 0.3766(5) 0.3777(3) 0.0139(17) Uani 1 1 d . . . . .
C8C C 0.7608(8) 0.2915(6) 0.4167(4) 0.024(2) Uani 1 1 d . . . . .
H8C1 H 0.760725 0.282317 0.452108 0.036 Uiso 1 1 calc R U . . .
H8C2 H 0.684073 0.305677 0.388244 0.036 Uiso 1 1 calc R U . . .
H8C3 H 0.785538 0.242260 0.405616 0.036 Uiso 1 1 calc R U . . .
O1D O 0.7075(5) 0.5092(4) 0.1685(2) 0.0148(12) Uani 1 1 d . . . . .
O2D O 0.6425(4) 0.3799(3) 0.2123(2) 0.0106(11) Uani 1 1 d . . . . .
O3D O 0.6646(5) 0.4902(4) 0.0796(2) 0.0184(12) Uani 1 1 d . . . . .
C1D C 0.5717(7) 0.4072(5) 0.1142(3) 0.0136(16) Uani 1 1 d . . . . .
C2D C 0.5718(6) 0.3657(4) 0.1596(3) 0.0114(15) Uani 1 1 d . . . . .
C3D C 0.4879(7) 0.3028(5) 0.1464(4) 0.0179(12) Uani 1 1 d . . . . .
H3D H 0.485791 0.272849 0.175546 0.021 Uiso 1 1 calc R U . . .
C4D C 0.4109(7) 0.2856(5) 0.0920(4) 0.0179(12) Uani 1 1 d . . . . .
H4D H 0.355624 0.244706 0.084353 0.021 Uiso 1 1 calc R U . . .
C5D C 0.4131(8) 0.3274(6) 0.0482(4) 0.0216(19) Uani 1 1 d . . . . .
H5D H 0.360330 0.314614 0.010939 0.026 Uiso 1 1 calc R U . . .
C6D C 0.4930(8) 0.3878(5) 0.0595(4) 0.0201(18) Uani 1 1 d . . . . .
H6D H 0.494357 0.416369 0.029651 0.024 Uiso 1 1 calc R U . . .
C7D C 0.6541(7) 0.4718(5) 0.1243(4) 0.0146(17) Uani 1 1 d . . . . .
C8D C 0.7388(9) 0.5562(6) 0.0844(4) 0.027(2) Uani 1 1 d . . . . .
H8D1 H 0.739395 0.563811 0.048994 0.041 Uiso 1 1 calc R U . . .
H8D2 H 0.711703 0.605572 0.094057 0.041 Uiso 1 1 calc R U . . .
H8D3 H 0.815795 0.544008 0.113483 0.041 Uiso 1 1 calc R U . . .
O1E O 0.7298(5) 0.6026(3) 0.3271(2) 0.0158(12) Uani 1 1 d . . . . .
O2E O 0.5980(5) 0.4610(3) 0.3039(2) 0.0164(12) Uani 1 1 d . . . . .
O3E O 0.7966(5) 0.6468(4) 0.4145(3) 0.0223(14) Uani 1 1 d . . . . .
C1E C 0.6604(7) 0.5442(5) 0.3859(4) 0.0158(12) Uani 1 1 d . . . . .
C2E C 0.5960(7) 0.4807(5) 0.3502(4) 0.0159(17) Uani 1 1 d . . . . .
C3E C 0.5325(8) 0.4332(5) 0.3691(4) 0.0217(19) Uani 1 1 d . . . . .
H3E H 0.487769 0.390228 0.346202 0.026 Uiso 1 1 calc R U . . .
C4E C 0.5326(8) 0.4460(6) 0.4182(4) 0.026(2) Uani 1 1 d . . . . .
H4E H 0.489353 0.411477 0.428796 0.031 Uiso 1 1 calc R U . . .
C5E C 0.5949(8) 0.5088(6) 0.4534(4) 0.0223(19) Uani 1 1 d . . . . .
H5E H 0.594091 0.517758 0.487491 0.027 Uiso 1 1 calc R U . . .
C6E C 0.6583(8) 0.5579(5) 0.4371(4) 0.0209(19) Uani 1 1 d . . . . .
H6E H 0.700980 0.601251 0.460307 0.025 Uiso 1 1 calc R U . . .
C7E C 0.7300(7) 0.5982(5) 0.3718(4) 0.0158(12) Uani 1 1 d . . . . .
C8E C 0.8680(9) 0.7018(6) 0.4042(5) 0.032(2) Uani 1 1 d . . . . .
H8E1 H 0.912628 0.734062 0.437590 0.049 Uiso 1 1 calc R U . . .
H8E2 H 0.919287 0.671137 0.394790 0.049 Uiso 1 1 calc R U . . .
H8E3 H 0.820758 0.737559 0.373368 0.049 Uiso 1 1 calc R U . . .
O1F O 0.4702(5) 0.5215(4) 0.1793(3) 0.0192(13) Uani 1 1 d . . . . .
O2F O 0.6273(5) 0.6471(3) 0.2057(2) 0.0149(12) Uani 1 1 d . . . . .
O3F O 0.3146(5) 0.5388(4) 0.0978(3) 0.0264(15) Uani 1 1 d . . . . .
C1F C 0.4669(7) 0.6242(5) 0.1154(4) 0.0177(12) Uani 1 1 d . . . . .
C2F C 0.5684(8) 0.6630(5) 0.1521(4) 0.0200(13) Uani 1 1 d . . . . .
C3F C 0.6090(8) 0.7228(5) 0.1281(4) 0.0200(13) Uani 1 1 d . . . . .
H3F H 0.677660 0.750379 0.151164 0.024 Uiso 1 1 calc R U . . .
C4F C 0.5520(8) 0.7416(6) 0.0728(4) 0.023(2) Uani 1 1 d . . . . .
H4F H 0.582157 0.781164 0.058232 0.027 Uiso 1 1 calc R U . . .
C5F C 0.4497(9) 0.7031(6) 0.0375(4) 0.030(2) Uani 1 1 d . . . . .
H5F H 0.409045 0.717324 -0.000639 0.036 Uiso 1 1 calc R U . . .
C6F C 0.4102(8) 0.6453(6) 0.0589(4) 0.026(2) Uani 1 1 d . . . . .
H6F H 0.341912 0.618046 0.034936 0.031 Uiso 1 1 calc R U . . .
C7F C 0.4219(7) 0.5579(5) 0.1356(4) 0.0177(12) Uani 1 1 d . . . . .
C8F C 0.2692(8) 0.4670(6) 0.1108(5) 0.030(2) Uani 1 1 d . . . . .
H8F1 H 0.191556 0.457538 0.081519 0.045 Uiso 1 1 calc R U . . .
H8F2 H 0.316661 0.420351 0.113466 0.045 Uiso 1 1 calc R U . . .
H8F3 H 0.268908 0.474589 0.146335 0.045 Uiso 1 1 calc R U . . .
Na1 Na 0.9073(3) 0.52412(19) 0.22507(14) 0.0139(7) Uani 1 1 d . . . . .
O1G O 1.0849(5) 0.5669(4) 0.2458(3) 0.0217(11) Uani 1 1 d . . . . .
H1G H 1.097806 0.616506 0.245744 0.033 Uiso 1 1 d R U . . .
C1G C 1.1735(7) 0.5107(5) 0.2586(4) 0.0217(11) Uani 1 1 d . . . . .
H1G1 H 1.243435 0.539535 0.266363 0.033 Uiso 1 1 calc R U . . .
H1G2 H 1.185363 0.479251 0.291284 0.033 Uiso 1 1 calc R U . . .
H1G3 H 1.153032 0.474258 0.227042 0.033 Uiso 1 1 calc R U . . .
O1H O 0.8539(5) 0.6528(3) 0.2320(3) 0.0205(14) Uani 1 1 d . . . . .
H1H H 0.785001 0.662475 0.210928 0.031 Uiso 1 1 d R U . . .
C1H C 0.9152(8) 0.7197(6) 0.2651(4) 0.024(2) Uani 1 1 d . . . . .
H1H1 H 0.895107 0.768509 0.242191 0.037 Uiso 1 1 calc R U . . .
H1H2 H 0.996831 0.709623 0.280766 0.037 Uiso 1 1 calc R U . . .
H1H3 H 0.895980 0.727120 0.295304 0.037 Uiso 1 1 calc R U . . .
Na2 Na 0.5928(3) 0.32660(19) 0.27791(13) 0.0142(7) Uani 1 1 d . . . . .
O1I O 0.6537(5) 0.1959(3) 0.2736(3) 0.0219(14) Uani 1 1 d . . . . .
H1I H 0.721513 0.185845 0.296391 0.033 Uiso 1 1 d R U . . .
C1I C 0.5927(7) 0.1315(5) 0.2382(4) 0.0167(17) Uani 1 1 d . . . . .
H1I1 H 0.626095 0.080047 0.256213 0.025 Uiso 1 1 calc R U . . .
H1I2 H 0.596566 0.135816 0.203330 0.025 Uiso 1 1 calc R U . . .
H1I3 H 0.513312 0.133830 0.230416 0.025 Uiso 1 1 calc R U . . .
O1J O 0.4125(5) 0.2864(4) 0.2531(3) 0.0218(13) Uani 1 1 d . . . A 1
H1J H 0.399023 0.236976 0.253396 0.033 Uiso 1 1 d R U . A 1
C1J C 0.3235(9) 0.3416(6) 0.2375(5) 0.033(2) Uani 1 1 d . . . A 1
H1J1 H 0.252991 0.312447 0.228429 0.050 Uiso 1 1 calc R U . A 1
H1J2 H 0.340256 0.378879 0.268275 0.050 Uiso 1 1 calc R U . A 1
H1J3 H 0.314732 0.372042 0.205029 0.050 Uiso 1 1 calc R U . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2B 2.281(6) . ?
Ca1 O1B 2.367(6) . ?
Ca1 O2A 2.382(5) . ?
Ca1 O1A 2.386(6) . ?
Ca1 O2D 2.399(5) . ?
Ca1 O2C 2.423(6) . ?
Ca1 O1C 2.475(6) . ?
Ca2 O2E 2.300(6) . ?
Ca2 O1F 2.374(6) . ?
Ca2 O2F 2.380(5) . ?
Ca2 O2C 2.385(6) . ?
Ca2 O1E 2.392(6) . ?
Ca2 O2D 2.429(5) . ?
Ca2 O1D 2.490(6) . ?
O1A C7A 1.215(11) . ?
O2A C1A 1.330(10) . ?
O3A C7A 1.359(11) . ?
O3A C8A 1.435(12) . ?
C1A C2A 1.412(13) . ?
C1A C6A 1.415(13) . ?
C2A C3A 1.398(13) . ?
C2A C7A 1.475(13) . ?
C3A C4A 1.357(15) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.374(16) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.410(14) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
O1B C7B 1.241(10) . ?
O2B C2B 1.312(10) . ?
O2B Na1 2.349(6) . ?
O3B C7B 1.338(10) . ?
O3B C8B 1.448(10) . ?
C1B C2B 1.413(12) . ?
C1B C6B 1.414(11) . ?
C1B C7B 1.452(11) . ?
C2B C3B 1.418(11) . ?
C3B C4B 1.372(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.408(13) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.355(11) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
O1C C7C 1.231(10) . ?
O1C Na2 2.363(6) . ?
O2C C2C 1.318(10) . ?
O2C Na1 2.366(6) . ?
O3C C7C 1.337(9) . ?
O3C C8C 1.452(11) . ?
C1C C2C 1.415(11) . ?
C1C C6C 1.429(12) . ?
C1C C7C 1.471(11) . ?
C2C C3C 1.418(12) . ?
C3C C4C 1.370(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.385(13) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.374(13) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
O1D C7D 1.240(10) . ?
O1D Na1 2.385(6) . ?
O2D C2D 1.320(9) . ?
O2D Na2 2.357(6) . ?
O3D C7D 1.330(10) . ?
O3D C8D 1.439(11) . ?
C1D C6D 1.403(12) . ?
C1D C2D 1.417(11) . ?
C1D C7D 1.465(11) . ?
C2D C3D 1.446(11) . ?
C3D C4D 1.381(12) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.396(12) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.387(12) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
O1E C7E 1.223(10) . ?
O2E C2E 1.320(10) . ?
O2E Na2 2.328(6) . ?
O3E C7E 1.350(11) . ?
O3E C8E 1.438(11) . ?
C1E C2E 1.418(12) . ?
C1E C6E 1.429(12) . ?
C1E C7E 1.466(12) . ?
C2E C3E 1.421(12) . ?
C3E C4E 1.358(13) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.396(14) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.390(13) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
O1F C7F 1.216(11) . ?
O2F C2F 1.323(10) . ?
O3F C7F 1.351(11) . ?
O3F C8F 1.454(12) . ?
C1F C6F 1.407(13) . ?
C1F C2F 1.407(12) . ?
C1F C7F 1.478(12) . ?
C2F C3F 1.429(12) . ?
C3F C4F 1.369(13) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.401(15) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.352(15) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
Na1 O1G 2.278(7) . ?
Na1 O1H 2.285(7) . ?
O1G C1G 1.415(9) . ?
O1G H1G 0.8400 . ?
C1G H1G1 0.9800 . ?
C1G H1G2 0.9800 . ?
C1G H1G3 0.9800 . ?
O1H C1H 1.422(10) . ?
O1H H1H 0.8401 . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
Na2 O1J 2.273(6) . ?
Na2 O1I 2.336(7) . ?
O1I C1I 1.413(10) . ?
O1I H1I 0.8400 . ?
C1I H1I1 0.9800 . ?
C1I H1I2 0.9800 . ?
C1I H1I3 0.9800 . ?
O1J C1J 1.398(12) . ?
O1J H1J 0.8400 . ?
C1J H1J1 0.9800 . ?
C1J H1J2 0.9800 . ?
C1J H1J3 0.9800 . ?

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
O2B Ca1 O1B 74.0(2) . . ?
O2B Ca1 O2A 127.5(2) . . ?
O1B Ca1 O2A 79.00(19) . . ?
O2B Ca1 O1A 83.3(2) . . ?
O1B Ca1 O1A 119.3(2) . . ?
O2A Ca1 O1A 72.1(2) . . ?
O2B Ca1 O2D 101.7(2) . . ?
O1B Ca1 O2D 83.29(19) . . ?
O2A Ca1 O2D 118.82(19) . . ?
O1A Ca1 O2D 157.2(2) . . ?
O2B Ca1 O2C 83.88(19) . . ?
O1B Ca1 O2C 147.34(19) . . ?
O2A Ca1 O2C 133.57(19) . . ?
O1A Ca1 O2C 80.5(2) . . ?
O2D Ca1 O2C 77.99(18) . . ?
O2B Ca1 O1C 152.7(2) . . ?
O1B Ca1 O1C 131.78(19) . . ?
O2A Ca1 O1C 73.59(19) . . ?
O1A Ca1 O1C 88.80(19) . . ?
O2D Ca1 O1C 76.53(19) . . ?
O2C Ca1 O1C 69.02(18) . . ?
O2E Ca2 O1F 85.4(2) . . ?
O2E Ca2 O2F 129.0(2) . . ?
O1F Ca2 O2F 72.1(2) . . ?
O2E Ca2 O2C 101.7(2) . . ?
O1F Ca2 O2C 156.6(2) . . ?
O2F Ca2 O2C 117.19(19) . . ?
O2E Ca2 O1E 73.8(2) . . ?
O1F Ca2 O1E 119.5(2) . . ?
O2F Ca2 O1E 78.7(2) . . ?
O2C Ca2 O1E 83.9(2) . . ?
O2E Ca2 O2D 82.92(19) . . ?
O1F Ca2 O2D 80.6(2) . . ?
O2F Ca2 O2D 134.28(19) . . ?
O2C Ca2 O2D 78.14(18) . . ?
O1E Ca2 O2D 147.0(2) . . ?
O2E Ca2 O1D 151.6(2) . . ?
O1F Ca2 O1D 86.2(2) . . ?
O2F Ca2 O1D 73.2(2) . . ?
O2C Ca2 O1D 76.96(19) . . ?
O1E Ca2 O1D 133.2(2) . . ?
O2D Ca2 O1D 68.97(19) . . ?
C7A O1A Ca1 131.4(6) . . ?
C1A O2A Ca1 125.3(5) . . ?
C7A O3A C8A 115.6(8) . . ?
O2A C1A C2A 125.2(8) . . ?
O2A C1A C6A 118.8(9) . . ?
C2A C1A C6A 116.0(8) . . ?
C3A C2A C1A 120.4(9) . . ?
C3A C2A C7A 118.7(9) . . ?
C1A C2A C7A 120.9(8) . . ?
C4A C3A C2A 122.9(10) . . ?
C4A C3A H3A 118.5 . . ?
C2A C3A H3A 118.5 . . ?
C3A C4A C5A 118.4(9) . . ?
C3A C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
C4A C5A C6A 120.8(10) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 121.4(10) . . ?
C5A C6A H6A 119.3 . . ?
C1A C6A H6A 119.3 . . ?
O1A C7A O3A 120.2(9) . . ?
O1A C7A C2A 126.3(8) . . ?
O3A C7A C2A 113.4(8) . . ?
O3A C8A H8A1 109.5 . . ?
O3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7B O1B Ca1 134.4(5) . . ?
C2B O2B Ca1 137.9(5) . . ?
C2B O2B Na1 120.9(5) . . ?
Ca1 O2B Na1 98.2(2) . . ?
C7B O3B C8B 117.7(7) . . ?
C2B C1B C6B 119.5(8) . . ?
C2B C1B C7B 122.1(7) . . ?
C6B C1B C7B 118.5(8) . . ?
O2B C2B C1B 123.7(7) . . ?
O2B C2B C3B 119.7(8) . . ?
C1B C2B C3B 116.6(7) . . ?
C4B C3B C2B 122.5(9) . . ?
C4B C3B H3B 118.7 . . ?
C2B C3B H3B 118.7 . . ?
C3B C4B C5B 120.1(8) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 118.6(9) . . ?
C6B C5B H5B 120.7 . . ?
C4B C5B H5B 120.7 . . ?
C5B C6B C1B 122.7(8) . . ?
C5B C6B H6B 118.7 . . ?
C1B C6B H6B 118.7 . . ?
O1B C7B O3B 119.8(7) . . ?
O1B C7B C1B 126.8(7) . . ?
O3B C7B C1B 113.3(7) . . ?
O3B C8B H8B1 109.5 . . ?
O3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7C O1C Na2 131.5(5) . . ?
C7C O1C Ca1 125.8(5) . . ?
Na2 O1C Ca1 95.4(2) . . ?
C2C O2C Na1 115.2(5) . . ?
C2C O2C Ca2 123.2(5) . . ?
Na1 O2C Ca2 97.8(2) . . ?
C2C O2C Ca1 118.8(5) . . ?
Na1 O2C Ca1 93.9(2) . . ?
Ca2 O2C Ca1 102.2(2) . . ?
C7C O3C C8C 116.4(7) . . ?
C2C C1C C6C 121.2(8) . . ?
C2C C1C C7C 120.4(7) . . ?
C6C C1C C7C 118.5(7) . . ?
O2C C2C C1C 123.8(7) . . ?
O2C C2C C3C 119.8(7) . . ?
C1C C2C C3C 116.4(7) . . ?
C4C C3C C2C 121.7(8) . . ?
C4C C3C H3C 119.1 . . ?
C2C C3C H3C 119.1 . . ?
C3C C4C C5C 121.3(9) . . ?
C3C C4C H4C 119.4 . . ?
C5C C4C H4C 119.4 . . ?
C6C C5C C4C 120.1(8) . . ?
C6C C5C H5C 119.9 . . ?
C4C C5C H5C 119.9 . . ?
C5C C6C C1C 119.3(8) . . ?
C5C C6C H6C 120.4 . . ?
C1C C6C H6C 120.4 . . ?
O1C C7C O3C 120.7(7) . . ?
O1C C7C C1C 126.2(7) . . ?
O3C C7C C1C 113.1(7) . . ?
O3C C8C H8C1 109.5 . . ?
O3C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
O3C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C7D O1D Na1 129.7(5) . . ?
C7D O1D Ca2 127.4(5) . . ?
Na1 O1D Ca2 94.5(2) . . ?
C2D O2D Na2 116.8(5) . . ?
C2D O2D Ca1 122.0(5) . . ?
Na2 O2D Ca1 97.6(2) . . ?
C2D O2D Ca2 119.3(5) . . ?
Na2 O2D Ca2 94.2(2) . . ?
Ca1 O2D Ca2 101.64(19) . . ?
C7D O3D C8D 117.2(7) . . ?
C6D C1D C2D 120.9(7) . . ?
C6D C1D C7D 119.2(7) . . ?
C2D C1D C7D 119.9(7) . . ?
O2D C2D C1D 125.0(7) . . ?
O2D C2D C3D 118.2(7) . . ?
C1D C2D C3D 116.7(7) . . ?
C4D C3D C2D 120.9(8) . . ?
C4D C3D H3D 119.5 . . ?
C2D C3D H3D 119.5 . . ?
C3D C4D C5D 121.0(8) . . ?
C3D C4D H4D 119.5 . . ?
C5D C4D H4D 119.5 . . ?
C6D C5D C4D 119.5(8) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D H5D 120.3 . . ?
C5D C6D C1D 120.9(8) . . ?
C5D C6D H6D 119.5 . . ?
C1D C6D H6D 119.5 . . ?
O1D C7D O3D 121.2(7) . . ?
O1D C7D C1D 125.8(7) . . ?
O3D C7D C1D 112.9(7) . . ?
O3D C8D H8D1 109.5 . . ?
O3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
O3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7E O1E Ca2 134.6(6) . . ?
C2E O2E Ca2 136.9(5) . . ?
C2E O2E Na2 121.2(5) . . ?
Ca2 O2E Na2 98.5(2) . . ?
C7E O3E C8E 116.0(7) . . ?
C2E C1E C6E 120.4(8) . . ?
C2E C1E C7E 121.8(8) . . ?
C6E C1E C7E 117.8(8) . . ?
O2E C2E C1E 124.3(8) . . ?
O2E C2E C3E 119.8(8) . . ?
C1E C2E C3E 115.7(8) . . ?
C4E C3E C2E 123.3(9) . . ?
C4E C3E H3E 118.3 . . ?
C2E C3E H3E 118.3 . . ?
C3E C4E C5E 121.3(9) . . ?
C3E C4E H4E 119.3 . . ?
C5E C4E H4E 119.3 . . ?
C6E C5E C4E 118.2(8) . . ?
C6E C5E H5E 120.9 . . ?
C4E C5E H5E 120.9 . . ?
C5E C6E C1E 121.0(9) . . ?
C5E C6E H6E 119.5 . . ?
C1E C6E H6E 119.5 . . ?
O1E C7E O3E 121.2(8) . . ?
O1E C7E C1E 126.5(8) . . ?
O3E C7E C1E 112.3(7) . . ?
O3E C8E H8E1 109.5 . . ?
O3E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
O3E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C7F O1F Ca2 131.7(6) . . ?
C2F O2F Ca2 126.3(5) . . ?
C7F O3F C8F 114.8(7) . . ?
C6F C1F C2F 120.6(8) . . ?
C6F C1F C7F 119.4(8) . . ?
C2F C1F C7F 119.9(8) . . ?
O2F C2F C1F 124.7(8) . . ?
O2F C2F C3F 119.4(8) . . ?
C1F C2F C3F 115.8(8) . . ?
C4F C3F C2F 122.0(9) . . ?
C4F C3F H3F 119.0 . . ?
C2F C3F H3F 119.0 . . ?
C3F C4F C5F 120.8(9) . . ?
C3F C4F H4F 119.6 . . ?
C5F C4F H4F 119.6 . . ?
C6F C5F C4F 118.5(9) . . ?
C6F C5F H5F 120.8 . . ?
C4F C5F H5F 120.8 . . ?
C5F C6F C1F 122.2(10) . . ?
C5F C6F H6F 118.9 . . ?
C1F C6F H6F 118.9 . . ?
O1F C7F O3F 121.0(8) . . ?
O1F C7F C1F 127.8(8) . . ?
O3F C7F C1F 111.1(7) . . ?
O3F C8F H8F1 109.5 . . ?
O3F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
O3F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
O1G Na1 O1H 91.0(2) . . ?
O1G Na1 O2B 105.3(2) . . ?
O1H Na1 O2B 161.6(3) . . ?
O1G Na1 O2C 124.6(3) . . ?
O1H Na1 O2C 94.2(2) . . ?
O2B Na1 O2C 83.7(2) . . ?
O1G Na1 O1D 155.5(3) . . ?
O1H Na1 O1D 81.6(2) . . ?
O2B Na1 O1D 80.0(2) . . ?
O2C Na1 O1D 79.4(2) . . ?
C1G O1G Na1 120.6(5) . . ?
C1G O1G H1G 119.8 . . ?
Na1 O1G H1G 119.7 . . ?
O1G C1G H1G1 109.5 . . ?
O1G C1G H1G2 109.5 . . ?
H1G1 C1G H1G2 109.5 . . ?
O1G C1G H1G3 109.5 . . ?
H1G1 C1G H1G3 109.5 . . ?
H1G2 C1G H1G3 109.5 . . ?
C1H O1H Na1 132.2(6) . . ?
C1H O1H H1H 113.9 . . ?
Na1 O1H H1H 113.9 . . ?
O1H C1H H1H1 109.5 . . ?
O1H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
O1H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
O1J Na2 O2E 104.3(3) . . ?
O1J Na2 O1I 93.4(3) . . ?
O2E Na2 O1I 160.2(3) . . ?
O1J Na2 O2D 121.4(2) . . ?
O2E Na2 O2D 83.9(2) . . ?
O1I Na2 O2D 94.6(2) . . ?
O1J Na2 O1C 158.6(3) . . ?
O2E Na2 O1C 80.9(2) . . ?
O1I Na2 O1C 79.4(2) . . ?
O2D Na2 O1C 79.5(2) . . ?
C1I O1I Na2 129.3(5) . . ?
C1I O1I H1I 115.5 . . ?
Na2 O1I H1I 115.2 . . ?
O1I C1I H1I1 109.5 . . ?
O1I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 109.5 . . ?
O1I C1I H1I3 109.5 . . ?
H1I1 C1I H1I3 109.5 . . ?
H1I2 C1I H1I3 109.5 . . ?
C1J O1J Na2 122.0(5) . . ?
C1J O1J H1J 119.1 . . ?
Na2 O1J H1J 119.0 . . ?
O1J C1J H1J1 109.5 . . ?
O1J C1J H1J2 109.5 . . ?
H1J1 C1J H1J2 109.5 . . ?
O1J C1J H1J3 109.5 . . ?
H1J1 C1J H1J3 109.5 . . ?
H1J2 C1J H1J3 109.5 . . ?

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
Ca1 O2A C1A C2A -38.8(11) . . . . ?
Ca1 O2A C1A C6A 140.7(7) . . . . ?
O2A C1A C2A C3A 178.5(8) . . . . ?
C6A C1A C2A C3A -1.1(12) . . . . ?
O2A C1A C2A C7A 0.0(13) . . . . ?
C6A C1A C2A C7A -179.6(8) . . . . ?
C1A C2A C3A C4A 0.8(14) . . . . ?
C7A C2A C3A C4A 179.4(8) . . . . ?
C2A C3A C4A C5A -0.2(14) . . . . ?
C3A C4A C5A C6A 0.0(14) . . . . ?
C4A C5A C6A C1A -0.3(14) . . . . ?
O2A C1A C6A C5A -178.8(8) . . . . ?
C2A C1A C6A C5A 0.8(13) . . . . ?
Ca1 O1A C7A O3A -160.8(5) . . . . ?
Ca1 O1A C7A C2A 17.9(13) . . . . ?
C8A O3A C7A O1A 4.0(12) . . . . ?
C8A O3A C7A C2A -174.9(7) . . . . ?
C3A C2A C7A O1A -166.4(8) . . . . ?
C1A C2A C7A O1A 12.1(13) . . . . ?
C3A C2A C7A O3A 12.3(11) . . . . ?
C1A C2A C7A O3A -169.1(8) . . . . ?
Ca1 O2B C2B C1B 11.2(13) . . . . ?
Na1 O2B C2B C1B -144.3(7) . . . . ?
Ca1 O2B C2B C3B -171.6(6) . . . . ?
Na1 O2B C2B C3B 32.8(10) . . . . ?
C6B C1B C2B O2B 175.8(8) . . . . ?
C7B C1B C2B O2B -2.5(13) . . . . ?
C6B C1B C2B C3B -1.5(12) . . . . ?
C7B C1B C2B C3B -179.7(8) . . . . ?
O2B C2B C3B C4B -176.2(8) . . . . ?
C1B C2B C3B C4B 1.1(13) . . . . ?
C2B C3B C4B C5B -1.1(15) . . . . ?
C3B C4B C5B C6B 1.4(14) . . . . ?
C4B C5B C6B C1B -1.8(14) . . . . ?
C2B C1B C6B C5B 1.9(13) . . . . ?
C7B C1B C6B C5B -179.8(9) . . . . ?
Ca1 O1B C7B O3B -169.5(5) . . . . ?
Ca1 O1B C7B C1B 11.2(13) . . . . ?
C8B O3B C7B O1B 0.0(12) . . . . ?
C8B O3B C7B C1B 179.4(7) . . . . ?
C2B C1B C7B O1B -8.3(13) . . . . ?
C6B C1B C7B O1B 173.4(8) . . . . ?
C2B C1B C7B O3B 172.3(7) . . . . ?
C6B C1B C7B O3B -5.9(11) . . . . ?
Na1 O2C C2C C1C -162.5(6) . . . . ?
Ca2 O2C C2C C1C 78.2(8) . . . . ?
Ca1 O2C C2C C1C -52.3(9) . . . . ?
Na1 O2C C2C C3C 18.1(9) . . . . ?
Ca2 O2C C2C C3C -101.2(8) . . . . ?
Ca1 O2C C2C C3C 128.3(6) . . . . ?
C6C C1C C2C O2C -179.5(7) . . . . ?
C7C C1C C2C O2C -0.1(12) . . . . ?
C6C C1C C2C C3C -0.1(11) . . . . ?
C7C C1C C2C C3C 179.4(7) . . . . ?
O2C C2C C3C C4C -179.6(8) . . . . ?
C1C C2C C3C C4C 0.9(12) . . . . ?
C2C C3C C4C C5C -1.2(14) . . . . ?
C3C C4C C5C C6C 0.7(13) . . . . ?
C4C C5C C6C C1C 0.1(13) . . . . ?
C2C C1C C6C C5C -0.4(12) . . . . ?
C7C C1C C6C C5C -179.9(8) . . . . ?
Na2 O1C C7C O3C 58.9(11) . . . . ?
Ca1 O1C C7C O3C -158.9(5) . . . . ?
Na2 O1C C7C C1C -121.8(8) . . . . ?
Ca1 O1C C7C C1C 20.5(12) . . . . ?
C8C O3C C7C O1C 1.3(11) . . . . ?
C8C O3C C7C C1C -178.1(7) . . . . ?
C2C C1C C7C O1C 18.1(13) . . . . ?
C6C C1C C7C O1C -162.4(8) . . . . ?
C2C C1C C7C O3C -162.5(7) . . . . ?
C6C C1C C7C O3C 17.0(11) . . . . ?
Na2 O2D C2D C1D 164.4(6) . . . . ?
Ca1 O2D C2D C1D -76.3(9) . . . . ?
Ca2 O2D C2D C1D 52.3(10) . . . . ?
Na2 O2D C2D C3D -16.0(9) . . . . ?
Ca1 O2D C2D C3D 103.3(7) . . . . ?
Ca2 O2D C2D C3D -128.1(6) . . . . ?
C6D C1D C2D O2D -180.0(8) . . . . ?
C7D C1D C2D O2D -0.5(12) . . . . ?
C6D C1D C2D C3D 0.4(12) . . . . ?
C7D C1D C2D C3D 179.9(7) . . . . ?
O2D C2D C3D C4D 179.4(8) . . . . ?
C1D C2D C3D C4D -1.0(12) . . . . ?
C2D C3D C4D C5D 1.2(13) . . . . ?
C3D C4D C5D C6D -0.8(14) . . . . ?
C4D C5D C6D C1D 0.2(14) . . . . ?
C2D C1D C6D C5D -0.1(13) . . . . ?
C7D C1D C6D C5D -179.5(8) . . . . ?
Na1 O1D C7D O3D -60.0(10) . . . . ?
Ca2 O1D C7D O3D 160.2(5) . . . . ?
Na1 O1D C7D C1D 122.5(8) . . . . ?
Ca2 O1D C7D C1D -17.2(12) . . . . ?
C8D O3D C7D O1D -1.1(12) . . . . ?
C8D O3D C7D C1D 176.6(7) . . . . ?
C6D C1D C7D O1D 160.3(8) . . . . ?
C2D C1D C7D O1D -19.2(13) . . . . ?
C6D C1D C7D O3D -17.3(11) . . . . ?
C2D C1D C7D O3D 163.2(7) . . . . ?
Ca2 O2E C2E C1E -13.0(13) . . . . ?
Na2 O2E C2E C1E 141.1(7) . . . . ?
Ca2 O2E C2E C3E 171.8(6) . . . . ?
Na2 O2E C2E C3E -34.2(10) . . . . ?
C6E C1E C2E O2E -175.9(8) . . . . ?
C7E C1E C2E O2E 4.6(13) . . . . ?
C6E C1E C2E C3E -0.5(12) . . . . ?
C7E C1E C2E C3E 180.0(8) . . . . ?
O2E C2E C3E C4E 175.2(9) . . . . ?
C1E C2E C3E C4E -0.5(13) . . . . ?
C2E C3E C4E C5E 1.1(15) . . . . ?
C3E C4E C5E C6E -0.6(14) . . . . ?
C4E C5E C6E C1E -0.4(14) . . . . ?
C2E C1E C6E C5E 1.0(13) . . . . ?
C7E C1E C6E C5E -179.5(8) . . . . ?
Ca2 O1E C7E O3E 164.2(5) . . . . ?
Ca2 O1E C7E C1E -17.3(13) . . . . ?
C8E O3E C7E O1E -1.4(12) . . . . ?
C8E O3E C7E C1E 179.9(8) . . . . ?
C2E C1E C7E O1E 10.2(13) . . . . ?
C6E C1E C7E O1E -169.3(8) . . . . ?
C2E C1E C7E O3E -171.1(7) . . . . ?
C6E C1E C7E O3E 9.4(11) . . . . ?
Ca2 O2F C2F C1F 41.2(12) . . . . ?
Ca2 O2F C2F C3F -137.9(7) . . . . ?
C6F C1F C2F O2F -180.0(8) . . . . ?
C7F C1F C2F O2F -2.9(13) . . . . ?
C6F C1F C2F C3F -0.9(12) . . . . ?
C7F C1F C2F C3F 176.2(8) . . . . ?
O2F C2F C3F C4F 179.7(8) . . . . ?
C1F C2F C3F C4F 0.5(13) . . . . ?
C2F C3F C4F C5F 0.9(14) . . . . ?
C3F C4F C5F C6F -1.9(14) . . . . ?
C4F C5F C6F C1F 1.6(14) . . . . ?
C2F C1F C6F C5F -0.2(14) . . . . ?
C7F C1F C6F C5F -177.2(8) . . . . ?
Ca2 O1F C7F O3F 166.2(5) . . . . ?
Ca2 O1F C7F C1F -12.5(13) . . . . ?
C8F O3F C7F O1F -7.0(12) . . . . ?
C8F O3F C7F C1F 171.9(7) . . . . ?
C6F C1F C7F O1F 164.2(9) . . . . ?
C2F C1F C7F O1F -12.9(14) . . . . ?
C6F C1F C7F O3F -14.6(11) . . . . ?
C2F C1F C7F O3F 168.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1G H1G O2A 0.84 2.01 2.733(8) 143.4 2_755 yes
O1I H1I O2A 0.84 2.10 2.762(8) 135.0 . yes
O1J^a H1J^a O2F 0.84 1.99 2.729(8) 146.2 2_645 yes

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.150


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3OH, toluene'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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 2420424'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Ca Li6 O24'
_chemical_formula_sum            'C64 H56 Ca Li6 O24'
_chemical_formula_weight         1290.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.710(2)
_cell_length_b                   12.320(2)
_cell_length_c                   13.076(3)
_cell_angle_alpha                75.53(2)
_cell_angle_beta                 64.48(2)
_cell_angle_gamma                73.31(2)
_cell_volume                     1613.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16819
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_measurement_device_type  
;
Kuma KM4 kappa-geometry diffractometer with a CCD detector
;
_diffrn_measurement_method       w/
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19134
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7024
_reflns_number_gt                6183
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0745P)²+0.5490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7024
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ca1 Ca 0.500000 0.500000 0.500000 0.01557(11) Uani 1 2 d S . P . .
Li1 Li 0.4156(2) 0.2687(2) 0.6011(2) 0.0227(5) Uani 1 1 d . . . . .
Li2 Li 0.2434(2) 0.4278(2) 0.5514(2) 0.0220(5) Uani 1 1 d . . . . .
Li3 Li 0.2795(2) 0.4164(2) 0.7517(2) 0.0236(5) Uani 1 1 d . . . . .
O2A O 0.47623(9) 0.35772(8) 0.66013(8) 0.0186(2) Uani 1 1 d . . . . .
C1A C 0.61740(14) 0.19539(12) 0.72383(12) 0.0217(3) Uani 1 1 d . . . . .
C2A C 0.54791(13) 0.31074(12) 0.72171(11) 0.0191(3) Uani 1 1 d . . . . .
C3A C 0.55876(15) 0.37916(13) 0.78832(13) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.510291 0.455581 0.791393 0.030 Uiso 1 1 calc R U . . .
C4A C 0.63779(17) 0.33768(14) 0.84869(14) 0.0318(3) Uani 1 1 d . . . . .
H4A H 0.643142 0.385783 0.892365 0.038 Uiso 1 1 calc R U . . .
C5A C 0.71047(17) 0.22515(15) 0.84638(14) 0.0335(4) Uani 1 1 d . . . . .
H5A H 0.766624 0.197369 0.886483 0.040 Uiso 1 1 calc R U . . .
C6A C 0.69907(15) 0.15564(13) 0.78502(13) 0.0277(3) Uani 1 1 d . . . . .
H6A H 0.747348 0.079104 0.783877 0.033 Uiso 1 1 calc R U . . .
C7A C 0.60952(14) 0.11638(12) 0.65983(13) 0.0228(3) Uani 1 1 d . . . . .
O1A O 0.53184(11) 0.13386(9) 0.61493(10) 0.0284(2) Uani 1 1 d . . . . .
O3A O 0.69724(11) 0.01824(9) 0.65404(11) 0.0315(3) Uani 1 1 d . . . . .
C8A C 0.69427(19) -0.06031(15) 0.5883(2) 0.0436(5) Uani 1 1 d . . . . .
H8A1 H 0.607712 -0.077451 0.620310 0.065 Uiso 1 1 calc R U . . .
H8A2 H 0.757774 -0.131444 0.592436 0.065 Uiso 1 1 calc R U . . .
H8A3 H 0.715325 -0.024708 0.508236 0.065 Uiso 1 1 calc R U . . .
O2B O 0.57915(9) 0.63173(8) 0.54168(8) 0.0183(2) Uani 1 1 d . . . . .
C1B C 0.62288(14) 0.65561(13) 0.69870(12) 0.0238(3) Uani 1 1 d . . . . .
C2B C 0.54395(14) 0.67796(12) 0.63522(12) 0.0204(3) Uani 1 1 d . . . . .
C3B C 0.42276(15) 0.75190(14) 0.67504(14) 0.0300(3) Uani 1 1 d . . . . .
H3B H 0.368499 0.768909 0.633707 0.036 Uiso 1 1 calc R U . . .
C4B C 0.38057(18) 0.80054(18) 0.77310(17) 0.0439(5) Uani 1 1 d . . . . .
H4B H 0.298438 0.850790 0.797615 0.053 Uiso 1 1 calc R U . . .
C5B C 0.4575(2) 0.7765(2) 0.83638(17) 0.0474(5) Uani 1 1 d . . . . .
H5B H 0.428047 0.809804 0.903837 0.057 Uiso 1 1 calc R U . . .
C6B C 0.57605(18) 0.70426(16) 0.79979(15) 0.0362(4) Uani 1 1 d . . . . .
H6B H 0.627831 0.686547 0.843509 0.043 Uiso 1 1 calc R U . . .
C7B C 0.75433(14) 0.58419(12) 0.66002(12) 0.0220(3) Uani 1 1 d . . . . .
O1B O 0.81471(10) 0.55098(9) 0.56676(9) 0.0245(2) Uani 1 1 d . . . . .
O3B O 0.80768(11) 0.55885(10) 0.73757(9) 0.0298(2) Uani 1 1 d . . . . .
C8B C 0.93750(16) 0.48978(16) 0.70320(15) 0.0349(4) Uani 1 1 d . . . . .
H8B1 H 0.934286 0.410583 0.705379 0.052 Uiso 1 1 calc R U . . .
H8B2 H 0.976176 0.491650 0.755770 0.052 Uiso 1 1 calc R U . . .
H8B3 H 0.989901 0.520342 0.625183 0.052 Uiso 1 1 calc R U . . .
O2C O 0.27546(9) 0.54375(8) 0.60942(8) 0.0193(2) Uani 1 1 d . . . . .
C1C C 0.11943(13) 0.69275(12) 0.71888(12) 0.0213(3) Uani 1 1 d . . . . .
C2C C 0.18860(13) 0.64164(11) 0.61663(11) 0.0182(3) Uani 1 1 d . . . . .
C3C C 0.16084(14) 0.69976(12) 0.51960(12) 0.0226(3) Uani 1 1 d . . . . .
H3C H 0.204982 0.667746 0.450260 0.027 Uiso 1 1 calc R U . . .
C4C C 0.07149(16) 0.80169(13) 0.52242(14) 0.0284(3) Uani 1 1 d . . . . .
H4C H 0.055659 0.838582 0.455352 0.034 Uiso 1 1 calc R U . . .
C5C C 0.00404(16) 0.85113(13) 0.62327(15) 0.0296(3) Uani 1 1 d . . . . .
H5C H -0.057529 0.921157 0.625285 0.035 Uiso 1 1 calc R U . . .
C6C C 0.02867(14) 0.79627(13) 0.71961(13) 0.0261(3) Uani 1 1 d . . . . .
H6C H -0.016940 0.829348 0.788298 0.031 Uiso 1 1 calc R U . . .
C7C C 0.14147(15) 0.63723(13) 0.82452(13) 0.0271(3) Uani 1 1 d . . . . .
O1C O 0.19666(13) 0.53936(10) 0.84287(10) 0.0383(3) Uani 1 1 d . . . . .
O3C O 0.09225(12) 0.70802(10) 0.90391(9) 0.0338(3) Uani 1 1 d . . . . .
C8C C 0.1077(2) 0.6567(2) 1.01080(16) 0.0532(6) Uani 1 1 d . . . . .
H8C1 H 0.060977 0.593865 1.047017 0.080 Uiso 1 1 calc R U . . .
H8C2 H 0.072976 0.714612 1.062033 0.080 Uiso 1 1 calc R U . . .
H8C3 H 0.199757 0.626921 0.995698 0.080 Uiso 1 1 calc R U . . .
O2D O 0.22783(10) 0.31715(8) 0.68544(8) 0.0212(2) Uani 1 1 d . . . . .
C1D C 0.18930(13) 0.15881(12) 0.83902(12) 0.0213(3) Uani 1 1 d . . . . .
C2D C 0.17850(13) 0.22464(12) 0.73632(12) 0.0193(3) Uani 1 1 d . . . . .
C3D C 0.11498(15) 0.18515(13) 0.68654(13) 0.0253(3) Uani 1 1 d . . . . .
H3D H 0.105242 0.227765 0.618372 0.030 Uiso 1 1 calc R U . . .
C4D C 0.06659(15) 0.08599(13) 0.73454(14) 0.0284(3) Uani 1 1 d . . . . .
H4D H 0.024427 0.061600 0.699014 0.034 Uiso 1 1 calc R U . . .
C5D C 0.07924(15) 0.02149(13) 0.83476(14) 0.0288(3) Uani 1 1 d . . . . .
H5D H 0.046012 -0.046572 0.867621 0.035 Uiso 1 1 calc R U . . .
C6D C 0.14047(15) 0.05790(13) 0.88521(13) 0.0256(3) Uani 1 1 d . . . . .
H6D H 0.149970 0.013737 0.952956 0.031 Uiso 1 1 calc R U . . .
C7D C 0.24802(14) 0.19743(13) 0.89981(12) 0.0242(3) Uani 1 1 d . . . . .
O1D O 0.26882(11) 0.29271(9) 0.88366(9) 0.0262(2) Uani 1 1 d . . . . .
O3D O 0.27830(15) 0.11529(11) 0.97904(11) 0.0435(3) Uani 1 1 d . . . . .
C8D C 0.3358(3) 0.15025(19) 1.04070(18) 0.0539(6) Uani 1 1 d . . . . .
H8D1 H 0.412618 0.180194 0.986031 0.081 Uiso 1 1 calc R U . . .
H8D2 H 0.360753 0.084189 1.092219 0.081 Uiso 1 1 calc R U . . .
H8D3 H 0.273064 0.210040 1.085566 0.081 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
Ca1 O2A 2.3405(11) . ?
Ca1 O2A 2.3406(11) 2_666 ?
Ca1 O2B 2.3519(10) . ?
Ca1 O2B 2.3519(10) 2_666 ?
Ca1 O2C 2.3624(11) 2_666 ?
Ca1 O2C 2.3624(11) . ?
Li1 O1A 1.846(3) . ?
Li1 O2A 1.910(3) . ?
Li1 O2B 1.948(3) 2_666 ?
Li1 O2D 1.973(3) . ?
Li2 O1B 1.876(3) 2_666 ?
Li2 O2D 1.907(3) . ?
Li2 O2B 1.931(3) 2_666 ?
Li2 O2C 1.963(3) . ?
Li3 O1C 1.929(3) . ?
Li3 O1D 1.981(3) . ?
Li3 O2D 2.004(3) . ?
Li3 O2A 2.088(3) . ?
Li3 O2C 2.121(3) . ?
O2A C2A 1.3260(16) . ?
C1A C6A 1.410(2) . ?
C1A C2A 1.421(2) . ?
C1A C7A 1.477(2) . ?
C2A C3A 1.417(2) . ?
C3A C4A 1.377(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.403(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.377(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O1A 1.2259(18) . ?
C7A O3A 1.3372(18) . ?
O3A C8A 1.462(2) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
O2B C2B 1.3302(16) . ?
C1B C6B 1.411(2) . ?
C1B C2B 1.421(2) . ?
C1B C7B 1.474(2) . ?
C2B C3B 1.405(2) . ?
C3B C4B 1.384(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.371(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O1B 1.2225(18) . ?
C7B O3B 1.3386(17) . ?
O3B C8B 1.448(2) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
O2C C2C 1.3294(17) . ?
C1C C6C 1.405(2) . ?
C1C C2C 1.4265(19) . ?
C1C C7C 1.475(2) . ?
C2C C3C 1.413(2) . ?
C3C C4C 1.381(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.401(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.379(2) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O1C 1.213(2) . ?
C7C O3C 1.3486(18) . ?
O3C C8C 1.448(2) . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
O2D C2D 1.3204(16) . ?
C1D C6D 1.404(2) . ?
C1D C2D 1.421(2) . ?
C1D C7D 1.476(2) . ?
C2D C3D 1.413(2) . ?
C3D C4D 1.384(2) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.396(2) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(2) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D O1D 1.2156(18) . ?
C7D O3D 1.3452(18) . ?
O3D C8D 1.448(2) . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?

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
O2A Ca1 O2A 180.0 . 2_666 ?
O2A Ca1 O2B 102.34(4) . . ?
O2A Ca1 O2B 77.66(4) 2_666 . ?
O2A Ca1 O2B 77.66(4) . 2_666 ?
O2A Ca1 O2B 102.34(4) 2_666 2_666 ?
O2B Ca1 O2B 180.0 . 2_666 ?
O2A Ca1 O2C 102.27(4) . 2_666 ?
O2A Ca1 O2C 77.73(4) 2_666 2_666 ?
O2B Ca1 O2C 76.92(4) . 2_666 ?
O2B Ca1 O2C 103.08(4) 2_666 2_666 ?
O2A Ca1 O2C 77.73(4) . . ?
O2A Ca1 O2C 102.27(4) 2_666 . ?
O2B Ca1 O2C 103.08(4) . . ?
O2B Ca1 O2C 76.92(4) 2_666 . ?
O2C Ca1 O2C 180.0 2_666 . ?
O1A Li1 O2A 96.33(12) . . ?
O1A Li1 O2B 125.77(14) . 2_666 ?
O2A Li1 O2B 99.39(12) . 2_666 ?
O1A Li1 O2D 132.46(14) . . ?
O2A Li1 O2D 99.18(12) . . ?
O2B Li1 O2D 95.49(11) 2_666 . ?
O1B Li2 O2D 132.99(14) 2_666 . ?
O1B Li2 O2B 93.95(11) 2_666 2_666 ?
O2D Li2 O2B 98.27(12) . 2_666 ?
O1B Li2 O2C 128.24(14) 2_666 . ?
O2D Li2 O2C 94.84(11) . . ?
O2B Li2 O2C 97.71(11) 2_666 . ?
O1C Li3 O1D 95.18(11) . . ?
O1C Li3 O2D 137.74(15) . . ?
O1D Li3 O2D 87.80(11) . . ?
O1C Li3 O2A 129.07(14) . . ?
O1D Li3 O2A 94.35(11) . . ?
O2D Li3 O2A 92.50(11) . . ?
O1C Li3 O2C 86.31(10) . . ?
O1D Li3 O2C 174.20(14) . . ?
O2D Li3 O2C 87.35(10) . . ?
O2A Li3 O2C 89.03(10) . . ?
C2A O2A Li1 122.57(11) . . ?
C2A O2A Li3 116.25(11) . . ?
Li1 O2A Li3 83.83(11) . . ?
C2A O2A Ca1 132.47(8) . . ?
Li1 O2A Ca1 92.13(8) . . ?
Li3 O2A Ca1 97.22(8) . . ?
C6A C1A C2A 119.81(13) . . ?
C6A C1A C7A 118.82(13) . . ?
C2A C1A C7A 121.33(13) . . ?
O2A C2A C3A 118.78(12) . . ?
O2A C2A C1A 123.97(12) . . ?
C3A C2A C1A 117.25(13) . . ?
C4A C3A C2A 121.68(14) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C3A C4A C5A 120.71(15) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 118.89(14) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C1A 121.55(15) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
O1A C7A O3A 120.33(13) . . ?
O1A C7A C1A 125.96(13) . . ?
O3A C7A C1A 113.71(13) . . ?
C7A O1A Li1 126.50(12) . . ?
C7A O3A C8A 114.96(13) . . ?
O3A C8A H8A1 109.5 . . ?
O3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C2B O2B Li2 123.62(11) . 2_666 ?
C2B O2B Li1 119.39(11) . 2_666 ?
Li2 O2B Li1 82.60(11) 2_666 2_666 ?
C2B O2B Ca1 133.00(8) . . ?
Li2 O2B Ca1 93.22(8) 2_666 . ?
Li1 O2B Ca1 90.82(8) 2_666 . ?
C6B C1B C2B 119.64(14) . . ?
C6B C1B C7B 118.96(14) . . ?
C2B C1B C7B 121.39(13) . . ?
O2B C2B C3B 119.25(13) . . ?
O2B C2B C1B 123.19(13) . . ?
C3B C2B C1B 117.56(13) . . ?
C4B C3B C2B 121.51(16) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C3B C4B C5B 120.69(17) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C6B C5B C4B 119.07(15) . . ?
C6B C5B H5B 120.5 . . ?
C4B C5B H5B 120.5 . . ?
C5B C6B C1B 121.49(16) . . ?
C5B C6B H6B 119.3 . . ?
C1B C6B H6B 119.3 . . ?
O1B C7B O3B 120.55(14) . . ?
O1B C7B C1B 126.14(13) . . ?
O3B C7B C1B 113.29(13) . . ?
C7B O1B Li2 127.42(12) . 2_666 ?
C7B O3B C8B 115.46(12) . . ?
O3B C8B H8B1 109.5 . . ?
O3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C2C O2C Li2 114.22(11) . . ?
C2C O2C Li3 124.08(11) . . ?
Li2 O2C Li3 86.16(10) . . ?
C2C O2C Ca1 131.99(8) . . ?
Li2 O2C Ca1 92.06(8) . . ?
Li3 O2C Ca1 95.66(8) . . ?
C6C C1C C2C 119.92(13) . . ?
C6C C1C C7C 119.57(13) . . ?
C2C C1C C7C 120.51(13) . . ?
O2C C2C C3C 119.68(12) . . ?
O2C C2C C1C 123.39(12) . . ?
C3C C2C C1C 116.92(13) . . ?
C4C C3C C2C 122.04(14) . . ?
C4C C3C H3C 119.0 . . ?
C2C C3C H3C 119.0 . . ?
C3C C4C C5C 120.59(14) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 118.77(14) . . ?
C6C C5C H5C 120.6 . . ?
C4C C5C H5C 120.6 . . ?
C5C C6C C1C 121.76(14) . . ?
C5C C6C H6C 119.1 . . ?
C1C C6C H6C 119.1 . . ?
O1C C7C O3C 121.09(14) . . ?
O1C C7C C1C 126.37(14) . . ?
O3C C7C C1C 112.54(13) . . ?
C7C O1C Li3 132.73(13) . . ?
C7C O3C C8C 114.82(13) . . ?
O3C C8C H8C1 109.5 . . ?
O3C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
O3C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C2D O2D Li2 138.86(11) . . ?
C2D O2D Li1 108.44(11) . . ?
Li2 O2D Li1 82.54(11) . . ?
C2D O2D Li3 128.67(11) . . ?
Li2 O2D Li3 91.05(11) . . ?
Li1 O2D Li3 84.48(11) . . ?
C6D C1D C2D 119.98(13) . . ?
C6D C1D C7D 119.48(13) . . ?
C2D C1D C7D 120.52(12) . . ?
O2D C2D C3D 119.85(12) . . ?
O2D C2D C1D 123.02(12) . . ?
C3D C2D C1D 117.11(12) . . ?
C4D C3D C2D 121.70(14) . . ?
C4D C3D H3D 119.2 . . ?
C2D C3D H3D 119.2 . . ?
C3D C4D C5D 120.55(14) . . ?
C3D C4D H4D 119.7 . . ?
C5D C4D H4D 119.7 . . ?
C6D C5D C4D 119.06(14) . . ?
C6D C5D H5D 120.5 . . ?
C4D C5D H5D 120.5 . . ?
C5D C6D C1D 121.61(14) . . ?
C5D C6D H6D 119.2 . . ?
C1D C6D H6D 119.2 . . ?
O1D C7D O3D 120.83(14) . . ?
O1D C7D C1D 125.89(13) . . ?
O3D C7D C1D 113.28(12) . . ?
C7D O1D Li3 130.17(12) . . ?
C7D O3D C8D 114.82(13) . . ?
O3D C8D H8D1 109.5 . . ?
O3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
O3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?

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
Li1 O2A C2A C3A -162.61(13) . . . . ?
Li3 O2A C2A C3A -62.66(16) . . . . ?
Ca1 O2A C2A C3A 67.25(17) . . . . ?
Li1 O2A C2A C1A 18.6(2) . . . . ?
Li3 O2A C2A C1A 118.54(14) . . . . ?
Ca1 O2A C2A C1A -111.55(13) . . . . ?
C6A C1A C2A O2A 175.07(13) . . . . ?
C7A C1A C2A O2A -2.9(2) . . . . ?
C6A C1A C2A C3A -3.7(2) . . . . ?
C7A C1A C2A C3A 178.32(13) . . . . ?
O2A C2A C3A C4A -176.02(14) . . . . ?
C1A C2A C3A C4A 2.9(2) . . . . ?
C2A C3A C4A C5A -0.2(2) . . . . ?
C3A C4A C5A C6A -1.6(3) . . . . ?
C4A C5A C6A C1A 0.7(2) . . . . ?
C2A C1A C6A C5A 2.1(2) . . . . ?
C7A C1A C6A C5A -179.95(14) . . . . ?
C6A C1A C7A O1A 170.44(15) . . . . ?
C2A C1A C7A O1A -11.6(2) . . . . ?
C6A C1A C7A O3A -9.17(19) . . . . ?
C2A C1A C7A O3A 168.79(13) . . . . ?
C6A C1A C7A Li1 174.27(13) . . . . ?
C2A C1A C7A Li1 -7.78(15) . . . . ?
O3A C7A O1A Li1 -173.30(14) . . . . ?
C1A C7A O1A Li1 7.1(2) . . . . ?
O2A Li1 O1A C7A 5.98(19) . . . . ?
O2B Li1 O1A C7A 112.38(18) 2_666 . . . ?
O2D Li1 O1A C7A -102.6(2) . . . . ?
O1A C7A O3A C8A 2.1(2) . . . . ?
C1A C7A O3A C8A -178.29(14) . . . . ?
Li2 O2B C2B C3B 158.76(14) 2_666 . . . ?
Li1 O2B C2B C3B 57.40(18) 2_666 . . . ?
Ca1 O2B C2B C3B -65.82(17) . . . . ?
Li2 O2B C2B C1B -21.8(2) 2_666 . . . ?
Li1 O2B C2B C1B -123.17(15) 2_666 . . . ?
Ca1 O2B C2B C1B 113.61(14) . . . . ?
C6B C1B C2B O2B -177.29(14) . . . . ?
C7B C1B C2B O2B 3.9(2) . . . . ?
C6B C1B C2B C3B 2.2(2) . . . . ?
C7B C1B C2B C3B -176.64(13) . . . . ?
O2B C2B C3B C4B 178.79(16) . . . . ?
C1B C2B C3B C4B -0.7(2) . . . . ?
C2B C3B C4B C5B -0.6(3) . . . . ?
C3B C4B C5B C6B 0.3(3) . . . . ?
C4B C5B C6B C1B 1.3(3) . . . . ?
C2B C1B C6B C5B -2.5(3) . . . . ?
C7B C1B C6B C5B 176.31(17) . . . . ?
C6B C1B C7B O1B -168.32(15) . . . . ?
C2B C1B C7B O1B 10.5(2) . . . . ?
C6B C1B C7B O3B 10.1(2) . . . . ?
C2B C1B C7B O3B -171.13(12) . . . . ?
O3B C7B O1B Li2 177.65(13) . . . 2_666 ?
C1B C7B O1B Li2 -4.1(2) . . . 2_666 ?
O1B C7B O3B C8B -0.9(2) . . . . ?
C1B C7B O3B C8B -179.37(12) . . . . ?
Li2 O2C C2C C3C -53.40(16) . . . . ?
Li3 O2C C2C C3C -155.85(12) . . . . ?
Ca1 O2C C2C C3C 63.86(16) . . . . ?
Li2 O2C C2C C1C 126.29(14) . . . . ?
Li3 O2C C2C C1C 23.83(19) . . . . ?
Ca1 O2C C2C C1C -116.45(13) . . . . ?
C6C C1C C2C O2C -179.74(12) . . . . ?
C7C C1C C2C O2C -0.3(2) . . . . ?
C6C C1C C2C C3C -0.05(19) . . . . ?
C7C C1C C2C C3C 179.38(13) . . . . ?
O2C C2C C3C C4C 180.00(13) . . . . ?
C1C C2C C3C C4C 0.3(2) . . . . ?
C2C C3C C4C C5C -0.3(2) . . . . ?
C3C C4C C5C C6C 0.1(2) . . . . ?
C4C C5C C6C C1C 0.1(2) . . . . ?
C2C C1C C6C C5C -0.2(2) . . . . ?
C7C C1C C6C C5C -179.60(14) . . . . ?
C6C C1C C7C O1C 164.95(16) . . . . ?
C2C C1C C7C O1C -14.5(2) . . . . ?
C6C C1C C7C O3C -14.9(2) . . . . ?
C2C C1C C7C O3C 165.64(13) . . . . ?
O3C C7C O1C Li3 -179.13(15) . . . . ?
C1C C7C O1C Li3 1.0(3) . . . . ?
O1C C7C O3C C8C -1.7(2) . . . . ?
C1C C7C O3C C8C 178.20(16) . . . . ?
Li2 O2D C2D C3D 0.0(2) . . . . ?
Li1 O2D C2D C3D -100.03(15) . . . . ?
Li3 O2D C2D C3D 162.10(14) . . . . ?
Li2 O2D C2D C1D 177.94(15) . . . . ?
Li1 O2D C2D C1D 77.94(16) . . . . ?
Li3 O2D C2D C1D -19.9(2) . . . . ?
C6D C1D C2D O2D -176.62(13) . . . . ?
C7D C1D C2D O2D 5.3(2) . . . . ?
C6D C1D C2D C3D 1.4(2) . . . . ?
C7D C1D C2D C3D -176.71(13) . . . . ?
O2D C2D C3D C4D 177.31(14) . . . . ?
C1D C2D C3D C4D -0.8(2) . . . . ?
C2D C3D C4D C5D 0.1(2) . . . . ?
C3D C4D C5D C6D 0.0(2) . . . . ?
C4D C5D C6D C1D 0.6(2) . . . . ?
C2D C1D C6D C5D -1.4(2) . . . . ?
C7D C1D C6D C5D 176.75(14) . . . . ?
C6D C1D C7D O1D -163.59(15) . . . . ?
C2D C1D C7D O1D 14.5(2) . . . . ?
C6D C1D C7D O3D 16.2(2) . . . . ?
C2D C1D C7D O3D -165.64(14) . . . . ?
O3D C7D O1D Li3 161.93(15) . . . . ?
C1D C7D O1D Li3 -18.3(2) . . . . ?
O1D C7D O3D C8D 0.0(2) . . . . ?
C1D C7D O3D C8D -179.83(16) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, CH3OH'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2420426'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H77 Ca4 Na O26'
_chemical_formula_sum            'C73 H77 Ca4 Na O26'
_chemical_formula_weight         1553.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.992(4)
_cell_length_b                   14.402(6)
_cell_length_c                   21.140(8)
_cell_angle_alpha                76.62(5)
_cell_angle_beta                 82.23(4)
_cell_angle_gamma                77.37(5)
_cell_volume                     3740(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4269
_cell_measurement_theta_min      1.4787
_cell_measurement_theta_max      28.2046

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.375
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            28017
_diffrn_reflns_av_unetI/netI     0.1877
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15528
_reflns_number_gt                6843
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15528
_refine_ls_number_parameters     976
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.020
_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
Ca1 Ca 0.32481(7) 0.25225(7) 0.75350(5) 0.0215(3) Uani 1 1 d . . . . .
Ca2 Ca 0.46584(7) 0.41090(7) 0.77912(5) 0.0224(3) Uani 1 1 d . . . . .
Ca3 Ca 0.69480(7) 0.24833(7) 0.75350(5) 0.0238(3) Uani 1 1 d . . . . .
Ca4 Ca 0.55080(8) 0.08957(7) 0.72937(5) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.5093(2) 0.2494(2) 0.75446(17) 0.0313(9) Uani 1 1 d . . . . .
H1 H 0.539819 0.278027 0.720263 0.047 Uiso 0.5 1 d R U P A 1
H2 H 0.473876 0.228257 0.789007 0.047 Uiso 0.5 1 d R U P B 2
Na1 Na 0.5081(3) 0.1764(2) 0.86500(19) 0.0255(10) Uani 0.5 1 d . . P . .
O1M O 0.5168(5) 0.0781(5) 0.9555(3) 0.044(2) Uani 0.5 1 d D . P C -1
H1M H 0.539025 0.109328 0.978073 0.066 Uiso 0.5 1 calc R U P C -1
C1M C 0.5075(14) -0.0104(9) 1.0017(10) 0.044(2) Uani 0.5 1 d D . P C -1
H1M1 H 0.432755 -0.015535 1.010800 0.066 Uiso 0.5 1 calc R U P C -1
H1M2 H 0.536074 -0.010153 1.042265 0.066 Uiso 0.5 1 calc R U P C -1
H1M3 H 0.547339 -0.065926 0.983669 0.066 Uiso 0.5 1 calc R U P C -1
Na2 Na 0.5224(3) 0.3227(2) 0.64239(18) 0.0240(9) Uani 0.5 1 d . . P . .
O2M O 0.5306(4) 0.4231(2) 0.5437(3) 0.0335(16) Uani 0.5 1 d D . P D -2
H2M H 0.5121(6) 0.3689(3) 0.556(2) 0.050 Uiso 0.5 1 d D U P E -2
C2M C 0.4872(14) 0.5041(10) 0.4947(8) 0.0335(16) Uani 0.5 1 d D . P D -2
H2M1 H 0.423040 0.491691 0.481264 0.050 Uiso 0.5 1 calc R U P D -2
H2M2 H 0.539464 0.512555 0.456789 0.050 Uiso 0.5 1 calc R U P D -2
H2M3 H 0.469680 0.563256 0.512482 0.050 Uiso 0.5 1 calc R U P D -2
O2A O 0.3554(3) 0.4098(2) 0.69937(16) 0.0316(9) Uani 1 1 d . . . . .
C1A C 0.2148(4) 0.4816(3) 0.6292(2) 0.0234(12) Uani 1 1 d . . . . .
C2A C 0.3055(4) 0.4842(3) 0.6590(2) 0.0238(12) Uani 1 1 d . . . . .
C3A C 0.3445(4) 0.5730(4) 0.6411(3) 0.0340(14) Uani 1 1 d . . . . .
H3A H 0.405304 0.577425 0.659827 0.041 Uiso 1 1 calc R U . . .
C4A C 0.2972(4) 0.6514(4) 0.5981(3) 0.0400(15) Uani 1 1 d . . . . .
H4A H 0.326049 0.708848 0.587650 0.048 Uiso 1 1 calc R U . . .
C5A C 0.2078(4) 0.6499(4) 0.5691(3) 0.0331(14) Uani 1 1 d . . . . .
H5A H 0.174504 0.705498 0.539876 0.040 Uiso 1 1 calc R U . . .
C6A C 0.1695(4) 0.5653(3) 0.5842(2) 0.0308(14) Uani 1 1 d . . . . .
H6A H 0.109914 0.562509 0.563582 0.037 Uiso 1 1 calc R U . . .
C7A C 0.1697(4) 0.3942(4) 0.6426(3) 0.0274(13) Uani 1 1 d . . . . .
O1A O 0.1842(2) 0.3261(2) 0.68914(16) 0.0286(9) Uani 1 1 d . . . . .
O3A O 0.1045(3) 0.3955(2) 0.59826(18) 0.0397(10) Uani 1 1 d . . . . .
C8A C 0.0602(5) 0.3079(4) 0.6073(3) 0.0436(16) Uani 1 1 d . . . . .
H8A1 H -0.005373 0.312433 0.637246 0.052 Uiso 1 1 calc R U . . .
H8A2 H 0.111674 0.249733 0.626184 0.052 Uiso 1 1 calc R U . . .
C9A C 0.0368(5) 0.3006(4) 0.5421(3) 0.0563(19) Uani 1 1 d . . . . .
H9A1 H 0.004978 0.243434 0.546457 0.084 Uiso 1 1 calc R U . . .
H9A2 H 0.102647 0.294127 0.513377 0.084 Uiso 1 1 calc R U . . .
H9A3 H -0.012623 0.359305 0.523477 0.084 Uiso 1 1 calc R U . . .
O2B O 0.3455(3) 0.3185(2) 0.84403(17) 0.0359(9) Uani 1 1 d . . . . .
C1B C 0.2240(4) 0.4241(4) 0.9055(3) 0.0365(14) Uani 1 1 d . . . . .
C2B C 0.2796(4) 0.3322(4) 0.8957(3) 0.0298(13) Uani 1 1 d . . . . .
C3B C 0.1509(4) 0.4318(5) 0.9605(3) 0.0466(16) Uani 1 1 d . . . . .
H3B H 0.113363 0.494424 0.965709 0.056 Uiso 1 1 calc R U . . .
C4B C 0.1323(5) 0.3530(5) 1.0060(3) 0.0542(18) Uani 1 1 d . . . . .
H4B H 0.080958 0.359642 1.042044 0.065 Uiso 1 1 calc R U . . .
C5B C 0.1906(5) 0.2610(5) 0.9988(3) 0.0489(17) Uani 1 1 d . . . . .
H5B H 0.181449 0.205232 1.031687 0.059 Uiso 1 1 calc R U . . .
C6B C 0.2608(4) 0.2505(4) 0.9448(3) 0.0396(15) Uani 1 1 d . . . . .
H6B H 0.297465 0.187289 0.940384 0.048 Uiso 1 1 calc R U . . .
C7B C 0.2454(4) 0.5136(4) 0.8600(3) 0.0350(14) Uani 1 1 d . . . . .
O1B O 0.3219(3) 0.5214(2) 0.81987(18) 0.0355(9) Uani 1 1 d . . . . .
O3B1 O 0.1733(9) 0.5948(6) 0.8694(5) 0.044(2) Uani 0.804(10) 1 d D . P F 1
C8B1 C 0.1899(8) 0.6879(7) 0.8284(5) 0.056(3) Uani 0.804(10) 1 d D . P F 1
H8B1 H 0.266857 0.687083 0.819611 0.067 Uiso 0.804(10) 1 calc R U P F 1
H8B2 H 0.158274 0.740557 0.852103 0.067 Uiso 0.804(10) 1 calc R U P F 1
C9B1 C 0.1415(6) 0.7088(6) 0.7646(5) 0.073(3) Uani 0.804(10) 1 d D . P F 1
H9B1 H 0.178283 0.661026 0.738730 0.109 Uiso 0.804(10) 1 calc R U P F 1
H9B2 H 0.148390 0.774336 0.740408 0.109 Uiso 0.804(10) 1 calc R U P F 1
H9B3 H 0.066428 0.704787 0.773036 0.109 Uiso 0.804(10) 1 calc R U P F 1
O3B2 O 0.156(4) 0.577(3) 0.862(3) 0.044(2) Uani 0.196(10) 1 d D . P F 2
C8B2 C 0.164(4) 0.671(3) 0.820(2) 0.056(3) Uani 0.196(10) 1 d D . P F 2
H8B3 H 0.092405 0.711781 0.813182 0.067 Uiso 0.196(10) 1 calc R U P F 2
H8B4 H 0.200042 0.662700 0.776399 0.067 Uiso 0.196(10) 1 calc R U P F 2
C9B2 C 0.227(3) 0.7182(19) 0.853(2) 0.073(3) Uani 0.196(10) 1 d D . P F 2
H9B4 H 0.207338 0.703123 0.900394 0.109 Uiso 0.196(10) 1 calc R U P F 2
H9B5 H 0.210969 0.788873 0.837106 0.109 Uiso 0.196(10) 1 calc R U P F 2
H9B6 H 0.302294 0.693370 0.844132 0.109 Uiso 0.196(10) 1 calc R U P F 2
O2C O 0.6146(3) 0.4081(2) 0.69893(16) 0.0288(9) Uani 1 1 d . . . . .
C1C C 0.6942(4) 0.5454(3) 0.6979(2) 0.0250(12) Uani 1 1 d . . . . .
C2C C 0.6813(4) 0.4659(3) 0.6716(3) 0.0285(13) Uani 1 1 d . . . . .
C3C C 0.7500(4) 0.4470(4) 0.6160(3) 0.0440(16) Uani 1 1 d . . . . .
H3C H 0.743780 0.395243 0.596810 0.053 Uiso 1 1 calc R U . . .
C4C C 0.8254(5) 0.5021(4) 0.5894(3) 0.0517(18) Uani 1 1 d . . . . .
H4C H 0.868872 0.488219 0.551515 0.062 Uiso 1 1 calc R U . . .
C5C C 0.8401(4) 0.5768(4) 0.6159(3) 0.0438(17) Uani 1 1 d . . . . .
H5C H 0.894284 0.612470 0.597600 0.053 Uiso 1 1 calc R U . . .
C6C C 0.7745(4) 0.5981(4) 0.6690(3) 0.0355(15) Uani 1 1 d . . . . .
H6C H 0.783240 0.650110 0.687160 0.043 Uiso 1 1 calc R U . . .
C7C C 0.6281(4) 0.5711(3) 0.7550(3) 0.0281(13) Uani 1 1 d . . . . .
O1C O 0.5459(2) 0.5427(2) 0.77944(16) 0.0269(9) Uani 1 1 d . . . . .
O3C O 0.6653(3) 0.6327(2) 0.78054(18) 0.0352(9) Uani 1 1 d . . . . .
C8C C 0.6096(4) 0.6566(4) 0.8402(3) 0.0408(15) Uani 1 1 d . . . . .
H8C1 H 0.600069 0.596728 0.872647 0.049 Uiso 1 1 calc R U . . .
H8C2 H 0.538970 0.697636 0.831770 0.049 Uiso 1 1 calc R U . . .
C9C C 0.6772(4) 0.7113(4) 0.8647(3) 0.0582(19) Uani 1 1 d . . . . .
H9C1 H 0.642835 0.729513 0.905432 0.087 Uiso 1 1 calc R U . . .
H9C2 H 0.686074 0.770135 0.831898 0.087 Uiso 1 1 calc R U . . .
H9C3 H 0.746793 0.669773 0.872595 0.087 Uiso 1 1 calc R U . . .
O2D O 0.6029(2) 0.3108(2) 0.84413(16) 0.0276(9) Uani 1 1 d . . . . .
C1D C 0.7224(4) 0.3824(3) 0.8872(2) 0.0243(12) Uani 1 1 d . . . . .
C2D C 0.6282(4) 0.3470(3) 0.8906(3) 0.0232(12) Uani 1 1 d . . . . .
C3D C 0.5551(4) 0.3543(3) 0.9467(3) 0.0284(13) Uani 1 1 d . . . . .
H3D H 0.491275 0.330615 0.950755 0.034 Uiso 1 1 calc R U . . .
C4D C 0.5760(4) 0.3952(3) 0.9947(3) 0.0343(14) Uani 1 1 d . . . . .
H4D H 0.526362 0.398887 1.031812 0.041 Uiso 1 1 calc R U . . .
C5D C 0.6683(4) 0.4316(4) 0.9904(3) 0.0358(15) Uani 1 1 d . . . . .
H5D H 0.681624 0.460208 1.024013 0.043 Uiso 1 1 calc R U . . .
C6D C 0.7390(4) 0.4252(3) 0.9371(3) 0.0331(14) Uani 1 1 d . . . . .
H6D H 0.801595 0.450635 0.933591 0.040 Uiso 1 1 calc R U . . .
C7D C 0.8026(4) 0.3751(4) 0.8319(3) 0.0285(13) Uani 1 1 d . . . . .
O1D O 0.8088(2) 0.3254(2) 0.79141(17) 0.0280(9) Uani 1 1 d . . . . .
O3D O 0.8749(3) 0.4302(2) 0.82857(17) 0.0317(9) Uani 1 1 d . . . . .
C8D C 0.9571(4) 0.4288(4) 0.7743(3) 0.0309(13) Uani 1 1 d . . . . .
H8D1 H 0.925574 0.440550 0.732362 0.037 Uiso 1 1 calc R U . . .
H8D2 H 1.007006 0.365368 0.780120 0.037 Uiso 1 1 calc R U . . .
C9D C 1.0135(5) 0.5106(5) 0.7756(3) 0.064(2) Uani 1 1 d . . . . .
H9D1 H 1.071062 0.513233 0.740549 0.096 Uiso 1 1 calc R U . . .
H9D2 H 1.042706 0.498350 0.817840 0.096 Uiso 1 1 calc R U . . .
H9D3 H 0.962994 0.572677 0.769415 0.096 Uiso 1 1 calc R U . . .
O2E O 0.6703(2) 0.1859(2) 0.66264(16) 0.0266(8) Uani 1 1 d . . . . .
C1E C 0.8446(4) 0.1250(3) 0.6137(3) 0.0248(12) Uani 1 1 d . . . . .
C2E C 0.7323(4) 0.1540(3) 0.6147(3) 0.0224(12) Uani 1 1 d . . . . .
C3E C 0.6864(4) 0.1441(3) 0.5598(3) 0.0297(13) Uani 1 1 d . . . . .
H3E H 0.611825 0.162593 0.558232 0.036 Uiso 1 1 calc R U . . .
C4E C 0.7466(4) 0.1087(3) 0.5092(3) 0.0307(13) Uani 1 1 d . . . . .
H4E H 0.712745 0.102944 0.473505 0.037 Uiso 1 1 calc R U . . .
C5E C 0.8556(4) 0.0810(3) 0.5086(3) 0.0339(14) Uani 1 1 d . . . . .
H5E H 0.896727 0.057300 0.472905 0.041 Uiso 1 1 calc R U . . .
C6E C 0.9024(4) 0.0885(3) 0.5609(3) 0.0331(14) Uani 1 1 d . . . . .
H6E H 0.976963 0.068228 0.561357 0.040 Uiso 1 1 calc R U . . .
C7E C 0.8995(4) 0.1305(3) 0.6690(3) 0.0272(13) Uani 1 1 d . . . . .
O1E O 0.8625(2) 0.1759(2) 0.71163(17) 0.0313(9) Uani 1 1 d . . . . .
O3E O 1.0001(3) 0.0819(2) 0.66735(18) 0.0362(10) Uani 1 1 d . . . . .
C8E C 1.0599(3) 0.0813(3) 0.7222(2) 0.0272(13) Uani 1 1 d . . . . .
H8E1 H 1.025730 0.050434 0.764219 0.033 Uiso 1 1 calc R U . . .
H8E2 H 1.063697 0.148473 0.724254 0.033 Uiso 1 1 calc R U . . .
C9E C 1.1683(4) 0.0238(4) 0.7087(3) 0.059(2) Uani 1 1 d . . . . .
H9E1 H 1.212020 0.020443 0.743775 0.089 Uiso 1 1 calc R U . . .
H9E2 H 1.200897 0.055363 0.667012 0.089 Uiso 1 1 calc R U . . .
H9E3 H 1.162970 -0.042200 0.706415 0.089 Uiso 1 1 calc R U . . .
O2F O 0.6696(3) 0.0879(2) 0.80723(16) 0.0291(9) Uani 1 1 d . . . . .
C1F C 0.8156(4) -0.0476(3) 0.7994(3) 0.0286(13) Uani 1 1 d . . . . .
C2F C 0.7557(4) 0.0278(3) 0.8301(3) 0.0312(14) Uani 1 1 d . . . . .
C3F C 0.7956(5) 0.0417(4) 0.8856(3) 0.0460(17) Uani 1 1 d . . . . .
H3F H 0.757468 0.090968 0.907601 0.055 Uiso 1 1 calc R U . . .
C4F C 0.8881(5) -0.0144(4) 0.9083(3) 0.0512(18) Uani 1 1 d . . . . .
H4F H 0.912019 -0.003698 0.946052 0.061 Uiso 1 1 calc R U . . .
C5F C 0.9477(5) -0.0865(4) 0.8773(3) 0.0450(17) Uani 1 1 d . . . . .
H5F H 1.012408 -0.123988 0.892964 0.054 Uiso 1 1 calc R U . . .
C6F C 0.9110(4) -0.1023(4) 0.8237(3) 0.0361(15) Uani 1 1 d . . . . .
H6F H 0.951174 -0.151593 0.802353 0.043 Uiso 1 1 calc R U . . .
C7F C 0.7813(4) -0.0681(3) 0.7416(3) 0.0271(13) Uani 1 1 d . . . . .
O1F O 0.6918(2) -0.0420(2) 0.72382(16) 0.0278(9) Uani 1 1 d . . . . .
O3F O 0.8587(3) -0.1208(2) 0.70923(18) 0.0345(9) Uani 1 1 d . . . . .
C8F C 0.8298(4) -0.1402(4) 0.6498(3) 0.0393(15) Uani 1 1 d . . . . .
H8F1 H 0.802743 -0.078602 0.619587 0.047 Uiso 1 1 calc R U . . .
H8F2 H 0.774580 -0.180484 0.660243 0.047 Uiso 1 1 calc R U . . .
C9F C 0.9304(5) -0.1939(4) 0.6199(3) 0.0583(19) Uani 1 1 d . . . . .
H9F1 H 0.917179 -0.206401 0.578323 0.088 Uiso 1 1 calc R U . . .
H9F2 H 0.954186 -0.255860 0.649645 0.088 Uiso 1 1 calc R U . . .
H9F3 H 0.985179 -0.154388 0.612148 0.088 Uiso 1 1 calc R U . . .
O2G O 0.4139(3) 0.1826(2) 0.66461(17) 0.0386(10) Uani 1 1 d . . . . .
C1G C 0.4028(4) 0.0843(4) 0.5893(2) 0.0269(13) Uani 1 1 d . . . . .
C2G C 0.3916(4) 0.1745(4) 0.6077(3) 0.0277(13) Uani 1 1 d . . . . .
C3G C 0.3568(4) 0.2587(4) 0.5609(3) 0.0364(15) Uani 1 1 d . . . . .
H3G H 0.348915 0.320492 0.571588 0.044 Uiso 1 1 calc R U . . .
C4G C 0.3338(4) 0.2545(4) 0.5003(3) 0.0421(16) Uani 1 1 d . . . . .
H4G H 0.310604 0.313077 0.469996 0.051 Uiso 1 1 calc R U . . .
C5G C 0.3439(4) 0.1659(5) 0.4827(3) 0.0464(17) Uani 1 1 d . . . . .
H5G H 0.327668 0.163103 0.440800 0.056 Uiso 1 1 calc R U . . .
C6G C 0.3780(4) 0.0819(4) 0.5271(3) 0.0381(15) Uani 1 1 d . . . . .
H6G H 0.384877 0.020797 0.515422 0.046 Uiso 1 1 calc R U . . .
C7G C 0.4417(4) -0.0082(4) 0.6346(3) 0.0354(14) Uani 1 1 d . . . . .
O1G O 0.4857(3) -0.0174(2) 0.68334(18) 0.0337(10) Uani 1 1 d . . . . .
O3G O 0.4252(3) -0.0871(3) 0.61600(19) 0.0454(11) Uani 1 1 d . . . . .
C8G C 0.4683(5) -0.1816(4) 0.6551(3) 0.0509(18) Uani 1 1 d . . . . .
H8G1 H 0.483350 -0.231395 0.627979 0.061 Uiso 1 1 calc R U . . .
H8G2 H 0.535536 -0.179046 0.671189 0.061 Uiso 1 1 calc R U . . .
C9G C 0.3927(5) -0.2081(4) 0.7102(3) 0.0599(19) Uani 1 1 d . . . . .
H9G1 H 0.421037 -0.272655 0.735619 0.090 Uiso 1 1 calc R U . . .
H9G2 H 0.325757 -0.209327 0.694187 0.090 Uiso 1 1 calc R U . . .
H9G3 H 0.380291 -0.160215 0.738023 0.090 Uiso 1 1 calc R U . . .
O2H O 0.4017(2) 0.0925(2) 0.80759(17) 0.0322(9) Uani 1 1 d . . . . .
C1H C 0.2598(4) 0.0252(3) 0.8756(3) 0.0268(13) Uani 1 1 d . . . . .
C2H C 0.3653(4) 0.0195(3) 0.8462(2) 0.0265(13) Uani 1 1 d . . . . .
C3H C 0.4333(4) -0.0723(4) 0.8626(2) 0.0315(14) Uani 1 1 d . . . . .
H3H H 0.504606 -0.079710 0.843997 0.038 Uiso 1 1 calc R U . . .
C4H C 0.4007(4) -0.1509(4) 0.9042(3) 0.0392(15) Uani 1 1 d . . . . .
H4H H 0.449376 -0.210898 0.913470 0.047 Uiso 1 1 calc R U . . .
C5H C 0.2973(4) -0.1438(4) 0.9329(3) 0.0415(16) Uani 1 1 d . . . . .
H5H H 0.274590 -0.198215 0.961603 0.050 Uiso 1 1 calc R U . . .
C6H C 0.2286(4) -0.0556(4) 0.9186(3) 0.0352(14) Uani 1 1 d . . . . .
H6H H 0.158058 -0.049454 0.938581 0.042 Uiso 1 1 calc R U . . .
C7H C 0.1810(4) 0.1166(4) 0.8617(3) 0.0301(13) Uani 1 1 d . . . . .
O1H O 0.1868(2) 0.1857(2) 0.81685(16) 0.0278(9) Uani 1 1 d . . . . .
O3H O 0.0957(3) 0.1177(2) 0.90676(18) 0.0360(10) Uani 1 1 d . . . . .
C8H C 0.0154(4) 0.2076(4) 0.8975(3) 0.0401(16) Uani 1 1 d . . . . .
H8H1 H -0.025660 0.211519 0.860483 0.048 Uiso 1 1 calc R U . . .
H8H2 H 0.049380 0.265120 0.888267 0.048 Uiso 1 1 calc R U . . .
C9H C -0.0554(4) 0.2046(4) 0.9593(3) 0.0528(18) Uani 1 1 d . . . . .
H9H1 H -0.110340 0.263822 0.955318 0.079 Uiso 1 1 calc R U . . .
H9H2 H -0.013692 0.200502 0.995561 0.079 Uiso 1 1 calc R U . . .
H9H3 H -0.088666 0.147582 0.967779 0.079 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
Ca1 O1H 2.331(4) . ?
Ca1 O1A 2.340(3) . ?
Ca1 O2G 2.378(4) . ?
Ca1 O2H 2.385(3) . ?
Ca1 O2A 2.385(3) . ?
Ca1 O1 2.391(3) . ?
Ca1 O2B 2.397(4) . ?
Ca2 O1C 2.357(4) . ?
Ca2 O2A 2.361(3) . ?
Ca2 O2B 2.362(4) . ?
Ca2 O1B 2.381(4) . ?
Ca2 O2C 2.392(4) . ?
Ca2 O2D 2.400(3) . ?
Ca2 O1 2.431(3) . ?
Ca3 O1D 2.349(4) . ?
Ca3 O1E 2.352(4) . ?
Ca3 O2D 2.370(4) . ?
Ca3 O2E 2.385(4) . ?
Ca3 O2F 2.399(3) . ?
Ca3 O2C 2.400(3) . ?
Ca3 O1 2.404(3) . ?
Ca4 O1F 2.342(3) . ?
Ca4 O1G 2.349(4) . ?
Ca4 O2G 2.366(3) . ?
Ca4 O2H 2.371(4) . ?
Ca4 O2F 2.396(3) . ?
Ca4 O2E 2.401(4) . ?
Ca4 O1 2.411(3) . ?
Na1 O1M 2.101(8) . ?
Na1 O2D 2.441(5) . ?
Na1 O2F 2.525(5) . ?
Na1 O2H 2.590(5) . ?
Na1 O2B 2.605(5) . ?
O1M C1M 1.432(5) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
Na2 O2M 2.250(6) . ?
Na2 O2E 2.436(5) . ?
Na2 O2C 2.468(5) . ?
Na2 O2A 2.556(5) . ?
Na2 O2G 2.628(5) . ?
O2M C2M 1.437(5) . ?
O2M H2M 0.8400(4) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2A C2A 1.312(5) . ?
C1A C6A 1.420(6) . ?
C1A C2A 1.421(6) . ?
C1A C7A 1.456(7) . ?
C2A C3A 1.429(7) . ?
C3A C4A 1.360(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.369(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O1A 1.220(5) . ?
C7A O3A 1.340(5) . ?
O3A C8A 1.461(6) . ?
C8A C9A 1.482(7) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
O2B C2B 1.318(6) . ?
C1B C3B 1.408(7) . ?
C1B C2B 1.409(7) . ?
C1B C7B 1.474(7) . ?
C2B C6B 1.419(7) . ?
C3B C4B 1.350(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.406(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O1B 1.224(6) . ?
C7B O3B2 1.31(6) . ?
C7B O3B1 1.364(12) . ?
O3B1 C8B1 1.461(7) . ?
C8B1 C9B1 1.504(8) . ?
C8B1 H8B1 0.9900 . ?
C8B1 H8B2 0.9900 . ?
C9B1 H9B1 0.9800 . ?
C9B1 H9B2 0.9800 . ?
C9B1 H9B3 0.9800 . ?
O3B2 C8B2 1.466(10) . ?
C8B2 C9B2 1.499(10) . ?
C8B2 H8B3 0.9900 . ?
C8B2 H8B4 0.9900 . ?
C9B2 H9B4 0.9800 . ?
C9B2 H9B5 0.9800 . ?
C9B2 H9B6 0.9800 . ?
O2C C2C 1.317(6) . ?
C1C C6C 1.413(7) . ?
C1C C2C 1.434(7) . ?
C1C C7C 1.456(7) . ?
C2C C3C 1.416(7) . ?
C3C C4C 1.375(8) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.380(8) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.368(7) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O1C 1.232(6) . ?
C7C O3C 1.339(6) . ?
O3C C8C 1.441(6) . ?
C8C C9C 1.509(7) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
O2D C2D 1.322(6) . ?
C1D C6D 1.399(7) . ?
C1D C2D 1.411(7) . ?
C1D C7D 1.465(7) . ?
C2D C3D 1.424(7) . ?
C3D C4D 1.367(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.396(7) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.362(7) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D O1D 1.221(6) . ?
C7D O3D 1.341(6) . ?
O3D C8D 1.459(6) . ?
C8D C9D 1.524(7) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
O2E C2E 1.313(5) . ?
C1E C6E 1.399(7) . ?
C1E C2E 1.425(6) . ?
C1E C7E 1.475(7) . ?
C2E C3E 1.423(6) . ?
C3E C4E 1.366(7) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.384(7) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.367(7) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E O1E 1.220(6) . ?
C7E O3E 1.342(5) . ?
O3E C8E 1.479(5) . ?
C8E C9E 1.497(6) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E H9E1 0.9800 . ?
C9E H9E2 0.9800 . ?
C9E H9E3 0.9800 . ?
O2F C2F 1.328(5) . ?
C1F C6F 1.407(6) . ?
C1F C2F 1.423(7) . ?
C1F C7F 1.466(7) . ?
C2F C3F 1.417(7) . ?
C3F C4F 1.370(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.391(8) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.369(7) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F O1F 1.223(5) . ?
C7F O3F 1.333(6) . ?
O3F C8F 1.461(6) . ?
C8F C9F 1.506(7) . ?
C8F H8F1 0.9900 . ?
C8F H8F2 0.9900 . ?
C9F H9F1 0.9800 . ?
C9F H9F2 0.9800 . ?
C9F H9F3 0.9800 . ?
O2G C2G 1.311(6) . ?
C1G C6G 1.405(7) . ?
C1G C2G 1.413(7) . ?
C1G C7G 1.480(7) . ?
C2G C3G 1.408(6) . ?
C3G C4G 1.371(7) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.384(7) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.376(7) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G O1G 1.212(6) . ?
C7G O3G 1.352(6) . ?
O3G C8G 1.457(6) . ?
C8G C9G 1.455(8) . ?
C8G H8G1 0.9900 . ?
C8G H8G2 0.9900 . ?
C9G H9G1 0.9800 . ?
C9G H9G2 0.9800 . ?
C9G H9G3 0.9800 . ?
O2H C2H 1.308(5) . ?
C1H C6H 1.401(6) . ?
C1H C2H 1.419(7) . ?
C1H C7H 1.477(6) . ?
C2H C3H 1.417(6) . ?
C3H C4H 1.372(7) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.390(7) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.378(6) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C7H O1H 1.213(5) . ?
C7H O3H 1.360(6) . ?
O3H C8H 1.466(5) . ?
C8H C9H 1.490(7) . ?
C8H H8H1 0.9900 . ?
C8H H8H2 0.9900 . ?
C9H H9H1 0.9800 . ?
C9H H9H2 0.9800 . ?
C9H H9H3 0.9800 . ?

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
O1H Ca1 O1A 79.11(12) . . ?
O1H Ca1 O2G 119.25(14) . . ?
O1A Ca1 O2G 88.47(12) . . ?
O1H Ca1 O2H 73.53(12) . . ?
O1A Ca1 O2H 137.86(13) . . ?
O2G Ca1 O2H 78.04(13) . . ?
O1H Ca1 O2A 137.32(12) . . ?
O1A Ca1 O2A 72.87(12) . . ?
O2G Ca1 O2A 91.83(14) . . ?
O2H Ca1 O2A 146.12(12) . . ?
O1H Ca1 O1 140.56(12) . . ?
O1A Ca1 O1 140.32(12) . . ?
O2G Ca1 O1 73.14(13) . . ?
O2H Ca1 O1 73.19(12) . . ?
O2A Ca1 O1 72.93(12) . . ?
O1H Ca1 O2B 88.04(13) . . ?
O1A Ca1 O2B 119.38(13) . . ?
O2G Ca1 O2B 145.35(13) . . ?
O2H Ca1 O2B 91.33(13) . . ?
O2A Ca1 O2B 78.76(12) . . ?
O1 Ca1 O2B 72.22(13) . . ?
O1C Ca2 O2A 123.97(12) . . ?
O1C Ca2 O2B 140.56(13) . . ?
O2A Ca2 O2B 79.92(12) . . ?
O1C Ca2 O1B 78.00(12) . . ?
O2A Ca2 O1B 86.44(13) . . ?
O2B Ca2 O1B 72.41(13) . . ?
O1C Ca2 O2C 72.10(13) . . ?
O2A Ca2 O2C 89.99(12) . . ?
O2B Ca2 O2C 144.77(12) . . ?
O1B Ca2 O2C 141.05(12) . . ?
O1C Ca2 O2D 86.64(12) . . ?
O2A Ca2 O2D 142.86(12) . . ?
O2B Ca2 O2D 88.43(12) . . ?
O1B Ca2 O2D 123.48(13) . . ?
O2C Ca2 O2D 79.47(12) . . ?
O1C Ca2 O1 140.68(11) . . ?
O2A Ca2 O1 72.62(12) . . ?
O2B Ca2 O1 72.10(13) . . ?
O1B Ca2 O1 141.29(12) . . ?
O2C Ca2 O1 72.67(12) . . ?
O2D Ca2 O1 70.24(12) . . ?
O1D Ca3 O1E 77.57(13) . . ?
O1D Ca3 O2D 72.43(12) . . ?
O1E Ca3 O2D 143.41(12) . . ?
O1D Ca3 O2E 142.70(13) . . ?
O1E Ca3 O2E 72.28(12) . . ?
O2D Ca3 O2E 142.88(12) . . ?
O1D Ca3 O2F 121.12(12) . . ?
O1E Ca3 O2F 87.60(13) . . ?
O2D Ca3 O2F 90.29(13) . . ?
O2E Ca3 O2F 79.40(12) . . ?
O1D Ca3 O2C 86.28(12) . . ?
O1E Ca3 O2C 118.84(13) . . ?
O2D Ca3 O2C 79.92(12) . . ?
O2E Ca3 O2C 89.40(12) . . ?
O2F Ca3 O2C 146.72(12) . . ?
O1D Ca3 O1 140.62(12) . . ?
O1E Ca3 O1 141.78(13) . . ?
O2D Ca3 O1 71.20(12) . . ?
O2E Ca3 O1 71.68(12) . . ?
O2F Ca3 O1 73.71(12) . . ?
O2C Ca3 O1 73.02(12) . . ?
O1F Ca4 O1G 74.62(12) . . ?
O1F Ca4 O2G 137.83(13) . . ?
O1G Ca4 O2G 72.18(12) . . ?
O1F Ca4 O2H 126.31(12) . . ?
O1G Ca4 O2H 89.21(13) . . ?
O2G Ca4 O2H 78.54(13) . . ?
O1F Ca4 O2F 72.47(12) . . ?
O1G Ca4 O2F 140.70(12) . . ?
O2G Ca4 O2F 146.57(12) . . ?
O2H Ca4 O2F 93.27(12) . . ?
O1F Ca4 O2E 84.92(12) . . ?
O1G Ca4 O2E 118.68(13) . . ?
O2G Ca4 O2E 88.80(13) . . ?
O2H Ca4 O2E 144.27(12) . . ?
O2F Ca4 O2E 79.12(12) . . ?
O1F Ca4 O1 141.53(12) . . ?
O1G Ca4 O1 143.37(11) . . ?
O2G Ca4 O1 72.98(12) . . ?
O2H Ca4 O1 73.08(13) . . ?
O2F Ca4 O1 73.63(12) . . ?
O2E Ca4 O1 71.28(12) . . ?
Na1 O1 Na2 176.31(18) . . ?
Na1 O1 Ca1 92.39(16) . . ?
Na2 O1 Ca1 91.30(14) . . ?
Na1 O1 Ca3 88.62(14) . . ?
Na2 O1 Ca3 87.69(15) . . ?
Ca1 O1 Ca3 178.97(18) . . ?
Na1 O1 Ca4 88.87(15) . . ?
Na2 O1 Ca4 90.97(16) . . ?
Ca1 O1 Ca4 89.90(12) . . ?
Ca3 O1 Ca4 90.31(11) . . ?
Na1 O1 Ca2 91.46(16) . . ?
Na2 O1 Ca2 88.73(14) . . ?
Ca1 O1 Ca2 89.59(11) . . ?
Ca3 O1 Ca2 90.20(12) . . ?
Ca4 O1 Ca2 179.40(15) . . ?
O1M Na1 O1 165.5(3) . . ?
O1M Na1 O2D 118.7(3) . . ?
O1 Na1 O2D 71.22(16) . . ?
O1M Na1 O2F 96.7(2) . . ?
O1 Na1 O2F 72.67(15) . . ?
O2D Na1 O2F 85.78(16) . . ?
O1M Na1 O2H 99.4(2) . . ?
O1 Na1 O2H 70.50(15) . . ?
O2D Na1 O2H 141.64(19) . . ?
O2F Na1 O2H 85.30(16) . . ?
O1M Na1 O2B 120.6(3) . . ?
O1 Na1 O2B 69.49(14) . . ?
O2D Na1 O2B 82.24(15) . . ?
O2F Na1 O2B 142.16(19) . . ?
O2H Na1 O2B 82.32(14) . . ?
C1M O1M Na1 156.7(11) . . ?
C1M O1M H1M 101.6 . . ?
Na1 O1M H1M 101.6 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2M Na2 O1 167.3(2) . . ?
O2M Na2 O2E 116.2(2) . . ?
O1 Na2 O2E 71.55(14) . . ?
O2M Na2 O2C 97.2(2) . . ?
O1 Na2 O2C 72.56(15) . . ?
O2E Na2 O2C 86.68(15) . . ?
O2M Na2 O2A 101.63(19) . . ?
O1 Na2 O2A 70.41(15) . . ?
O2E Na2 O2A 141.90(19) . . ?
O2C Na2 O2A 83.97(16) . . ?
O2M Na2 O2G 120.5(2) . . ?
O1 Na2 O2G 69.21(15) . . ?
O2E Na2 O2G 82.31(15) . . ?
O2C Na2 O2G 141.76(19) . . ?
O2A Na2 O2G 82.57(15) . . ?
C2M O2M Na2 152.7(9) . . ?
C2M O2M H2M 128(3) . . ?
Na2 O2M H2M 48(3) . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C2A O2A Ca2 128.3(3) . . ?
C2A O2A Ca1 135.8(3) . . ?
Ca2 O2A Ca1 91.43(12) . . ?
C2A O2A Na2 111.6(3) . . ?
Ca2 O2A Na2 85.80(13) . . ?
Ca1 O2A Na2 86.81(14) . . ?
C6A C1A C2A 118.9(4) . . ?
C6A C1A C7A 119.7(4) . . ?
C2A C1A C7A 121.3(4) . . ?
O2A C2A C1A 123.7(4) . . ?
O2A C2A C3A 119.7(4) . . ?
C1A C2A C3A 116.6(4) . . ?
C4A C3A C2A 122.0(5) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C3A C4A C5A 121.9(5) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
C6A C5A C4A 117.6(5) . . ?
C6A C5A H5A 121.2 . . ?
C4A C5A H5A 121.2 . . ?
C5A C6A C1A 122.9(5) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
O1A C7A O3A 120.8(5) . . ?
O1A C7A C1A 126.4(5) . . ?
O3A C7A C1A 112.8(4) . . ?
C7A O1A Ca1 135.0(3) . . ?
C7A O3A C8A 115.5(4) . . ?
O3A C8A C9A 107.1(4) . . ?
O3A C8A H8A1 110.3 . . ?
C9A C8A H8A1 110.3 . . ?
O3A C8A H8A2 110.3 . . ?
C9A C8A H8A2 110.3 . . ?
H8A1 C8A H8A2 108.5 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C2B O2B Ca2 132.3(3) . . ?
C2B O2B Ca1 129.9(3) . . ?
Ca2 O2B Ca1 91.11(13) . . ?
C2B O2B Na1 115.7(3) . . ?
Ca2 O2B Na1 86.53(15) . . ?
Ca1 O2B Na1 85.75(14) . . ?
C3B C1B C2B 120.4(5) . . ?
C3B C1B C7B 119.1(5) . . ?
C2B C1B C7B 120.4(5) . . ?
O2B C2B C1B 124.1(5) . . ?
O2B C2B C6B 119.3(5) . . ?
C1B C2B C6B 116.6(5) . . ?
C4B C3B C1B 122.1(6) . . ?
C4B C3B H3B 118.9 . . ?
C1B C3B H3B 118.9 . . ?
C3B C4B C5B 118.5(6) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
C6B C5B C4B 120.9(6) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C2B 121.4(6) . . ?
C5B C6B H6B 119.3 . . ?
C2B C6B H6B 119.3 . . ?
O1B C7B O3B2 127(2) . . ?
O1B C7B O3B1 119.7(6) . . ?
O1B C7B C1B 126.9(5) . . ?
O3B2 C7B C1B 104.9(17) . . ?
O3B1 C7B C1B 113.2(6) . . ?
C7B O1B Ca2 135.3(3) . . ?
C7B O3B1 C8B1 117.4(10) . . ?
O3B1 C8B1 C9B1 112.0(8) . . ?
O3B1 C8B1 H8B1 109.2 . . ?
C9B1 C8B1 H8B1 109.2 . . ?
O3B1 C8B1 H8B2 109.2 . . ?
C9B1 C8B1 H8B2 109.2 . . ?
H8B1 C8B1 H8B2 107.9 . . ?
C8B1 C9B1 H9B1 109.5 . . ?
C8B1 C9B1 H9B2 109.5 . . ?
H9B1 C9B1 H9B2 109.5 . . ?
C8B1 C9B1 H9B3 109.5 . . ?
H9B1 C9B1 H9B3 109.5 . . ?
H9B2 C9B1 H9B3 109.5 . . ?
C7B O3B2 C8B2 112(4) . . ?
O3B2 C8B2 C9B2 106.1(10) . . ?
O3B2 C8B2 H8B3 110.5 . . ?
C9B2 C8B2 H8B3 110.5 . . ?
O3B2 C8B2 H8B4 110.5 . . ?
C9B2 C8B2 H8B4 110.5 . . ?
H8B3 C8B2 H8B4 108.7 . . ?
C8B2 C9B2 H9B4 109.5 . . ?
C8B2 C9B2 H9B5 109.5 . . ?
H9B4 C9B2 H9B5 109.5 . . ?
C8B2 C9B2 H9B6 109.5 . . ?
H9B4 C9B2 H9B6 109.5 . . ?
H9B5 C9B2 H9B6 109.5 . . ?
C2C O2C Ca2 136.7(3) . . ?
C2C O2C Ca3 115.2(3) . . ?
Ca2 O2C Ca3 91.24(13) . . ?
C2C O2C Na2 126.5(3) . . ?
Ca2 O2C Na2 87.14(15) . . ?
Ca3 O2C Na2 85.37(13) . . ?
C6C C1C C2C 119.4(5) . . ?
C6C C1C C7C 119.4(5) . . ?
C2C C1C C7C 121.2(5) . . ?
O2C C2C C3C 120.2(5) . . ?
O2C C2C C1C 123.1(5) . . ?
C3C C2C C1C 116.5(5) . . ?
C3C C2C Ca3 99.2(3) . . ?
C1C C2C Ca3 124.0(3) . . ?
C4C C3C C2C 121.3(6) . . ?
C4C C3C H3C 119.3 . . ?
C2C C3C H3C 119.3 . . ?
C3C C4C C5C 122.2(6) . . ?
C3C C4C H4C 118.9 . . ?
C5C C4C H4C 118.9 . . ?
C6C C5C C4C 118.3(6) . . ?
C6C C5C H5C 120.9 . . ?
C4C C5C H5C 120.9 . . ?
C5C C6C C1C 122.2(6) . . ?
C5C C6C H6C 118.9 . . ?
C1C C6C H6C 118.9 . . ?
O1C C7C O3C 120.6(5) . . ?
O1C C7C C1C 126.9(5) . . ?
O3C C7C C1C 112.5(5) . . ?
C7C O1C Ca2 136.9(3) . . ?
C7C O3C C8C 116.5(4) . . ?
O3C C8C C9C 106.0(5) . . ?
O3C C8C H8C1 110.5 . . ?
C9C C8C H8C1 110.5 . . ?
O3C C8C H8C2 110.5 . . ?
C9C C8C H8C2 110.5 . . ?
H8C1 C8C H8C2 108.7 . . ?
C8C C9C H9C1 109.5 . . ?
C8C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C8C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C2D O2D Ca3 135.9(3) . . ?
C2D O2D Ca2 116.6(3) . . ?
Ca3 O2D Ca2 91.79(12) . . ?
C2D O2D Na1 123.8(3) . . ?
Ca3 O2D Na1 86.83(16) . . ?
Ca2 O2D Na1 89.54(14) . . ?
C6D C1D C2D 119.7(5) . . ?
C6D C1D C7D 119.7(5) . . ?
C2D C1D C7D 120.6(5) . . ?
O2D C2D C1D 123.9(5) . . ?
O2D C2D C3D 118.5(5) . . ?
C1D C2D C3D 117.5(5) . . ?
O2D C2D Ca2 41.84(19) . . ?
C1D C2D Ca2 124.9(3) . . ?
C3D C2D Ca2 99.7(3) . . ?
C4D C3D C2D 120.5(5) . . ?
C4D C3D H3D 119.7 . . ?
C2D C3D H3D 119.7 . . ?
C3D C4D C5D 121.7(6) . . ?
C3D C4D H4D 119.2 . . ?
C5D C4D H4D 119.2 . . ?
C6D C5D C4D 118.5(5) . . ?
C6D C5D H5D 120.8 . . ?
C4D C5D H5D 120.8 . . ?
C5D C6D C1D 122.1(5) . . ?
C5D C6D H6D 118.9 . . ?
C1D C6D H6D 118.9 . . ?
O1D C7D O3D 120.1(5) . . ?
O1D C7D C1D 127.0(5) . . ?
O3D C7D C1D 113.0(5) . . ?
C7D O1D Ca3 136.7(4) . . ?
C7D O3D C8D 116.8(4) . . ?
O3D C8D C9D 105.0(4) . . ?
O3D C8D H8D1 110.7 . . ?
C9D C8D H8D1 110.7 . . ?
O3D C8D H8D2 110.7 . . ?
C9D C8D H8D2 110.7 . . ?
H8D1 C8D H8D2 108.8 . . ?
C8D C9D H9D1 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C8D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C2E O2E Ca3 135.4(3) . . ?
C2E O2E Ca4 120.3(3) . . ?
Ca3 O2E Ca4 91.00(12) . . ?
C2E O2E Na2 121.7(3) . . ?
Ca3 O2E Na2 86.39(15) . . ?
Ca4 O2E Na2 89.39(14) . . ?
C6E C1E C2E 119.7(5) . . ?
C6E C1E C7E 120.0(5) . . ?
C2E C1E C7E 120.2(5) . . ?
O2E C2E C3E 119.1(4) . . ?
O2E C2E C1E 124.8(5) . . ?
C3E C2E C1E 116.1(5) . . ?
C4E C3E C2E 121.8(5) . . ?
C4E C3E H3E 119.1 . . ?
C2E C3E H3E 119.1 . . ?
C3E C4E C5E 121.6(5) . . ?
C3E C4E H4E 119.2 . . ?
C5E C4E H4E 119.2 . . ?
C6E C5E C4E 118.2(5) . . ?
C6E C5E H5E 120.9 . . ?
C4E C5E H5E 120.9 . . ?
C5E C6E C1E 122.5(5) . . ?
C5E C6E H6E 118.7 . . ?
C1E C6E H6E 118.7 . . ?
O1E C7E O3E 121.1(5) . . ?
O1E C7E C1E 126.1(4) . . ?
O3E C7E C1E 112.7(5) . . ?
C7E O1E Ca3 138.0(3) . . ?
C7E O3E C8E 116.1(4) . . ?
O3E C8E C9E 105.6(4) . . ?
O3E C8E H8E1 110.6 . . ?
C9E C8E H8E1 110.6 . . ?
O3E C8E H8E2 110.6 . . ?
C9E C8E H8E2 110.6 . . ?
H8E1 C8E H8E2 108.8 . . ?
C8E C9E H9E1 109.5 . . ?
C8E C9E H9E2 109.5 . . ?
H9E1 C9E H9E2 109.5 . . ?
C8E C9E H9E3 109.5 . . ?
H9E1 C9E H9E3 109.5 . . ?
H9E2 C9E H9E3 109.5 . . ?
C2F O2F Ca4 135.3(3) . . ?
C2F O2F Ca3 115.0(3) . . ?
Ca4 O2F Ca3 90.80(12) . . ?
C2F O2F Na1 131.2(3) . . ?
Ca4 O2F Na1 84.78(13) . . ?
Ca3 O2F Na1 84.35(14) . . ?
C6F C1F C2F 119.7(5) . . ?
C6F C1F C7F 119.0(5) . . ?
C2F C1F C7F 121.3(4) . . ?
O2F C2F C3F 119.4(5) . . ?
O2F C2F C1F 123.6(5) . . ?
C3F C2F C1F 116.9(5) . . ?
O2F C2F Ca3 42.9(2) . . ?
C3F C2F Ca3 100.2(3) . . ?
C1F C2F Ca3 122.7(3) . . ?
C4F C3F C2F 121.4(6) . . ?
C4F C3F H3F 119.3 . . ?
C2F C3F H3F 119.3 . . ?
C3F C4F C5F 121.5(6) . . ?
C3F C4F H4F 119.2 . . ?
C5F C4F H4F 119.2 . . ?
C6F C5F C4F 118.6(5) . . ?
C6F C5F H5F 120.7 . . ?
C4F C5F H5F 120.7 . . ?
C5F C6F C1F 121.9(5) . . ?
C5F C6F H6F 119.1 . . ?
C1F C6F H6F 119.1 . . ?
O1F C7F O3F 121.8(5) . . ?
O1F C7F C1F 125.4(5) . . ?
O3F C7F C1F 112.8(4) . . ?
C7F O1F Ca4 136.7(3) . . ?
C7F O3F C8F 115.0(4) . . ?
O3F C8F C9F 105.3(4) . . ?
O3F C8F H8F1 110.7 . . ?
C9F C8F H8F1 110.7 . . ?
O3F C8F H8F2 110.7 . . ?
C9F C8F H8F2 110.7 . . ?
H8F1 C8F H8F2 108.8 . . ?
C8F C9F H9F1 109.5 . . ?
C8F C9F H9F2 109.5 . . ?
H9F1 C9F H9F2 109.5 . . ?
C8F C9F H9F3 109.5 . . ?
H9F1 C9F H9F3 109.5 . . ?
H9F2 C9F H9F3 109.5 . . ?
C2G O2G Ca4 129.5(3) . . ?
C2G O2G Ca1 137.3(3) . . ?
Ca4 O2G Ca1 91.30(13) . . ?
C2G O2G Na2 106.9(3) . . ?
Ca4 O2G Na2 85.71(14) . . ?
Ca1 O2G Na2 85.32(15) . . ?
C6G C1G C2G 119.9(5) . . ?
C6G C1G C7G 119.4(5) . . ?
C2G C1G C7G 120.7(5) . . ?
O2G C2G C3G 119.8(5) . . ?
O2G C2G C1G 123.4(4) . . ?
C3G C2G C1G 116.7(5) . . ?
C4G C3G C2G 122.3(5) . . ?
C4G C3G H3G 118.8 . . ?
C2G C3G H3G 118.8 . . ?
C3G C4G C5G 120.7(5) . . ?
C3G C4G H4G 119.7 . . ?
C5G C4G H4G 119.7 . . ?
C6G C5G C4G 118.8(5) . . ?
C6G C5G H5G 120.6 . . ?
C4G C5G H5G 120.6 . . ?
C5G C6G C1G 121.5(5) . . ?
C5G C6G H6G 119.2 . . ?
C1G C6G H6G 119.2 . . ?
O1G C7G O3G 120.5(5) . . ?
O1G C7G C1G 126.6(5) . . ?
O3G C7G C1G 112.9(5) . . ?
C7G O1G Ca4 134.1(4) . . ?
C7G O3G C8G 116.6(4) . . ?
C9G C8G O3G 109.8(5) . . ?
C9G C8G H8G1 109.7 . . ?
O3G C8G H8G1 109.7 . . ?
C9G C8G H8G2 109.7 . . ?
O3G C8G H8G2 109.7 . . ?
H8G1 C8G H8G2 108.2 . . ?
C8G C9G H9G1 109.5 . . ?
C8G C9G H9G2 109.5 . . ?
H9G1 C9G H9G2 109.5 . . ?
C8G C9G H9G3 109.5 . . ?
H9G1 C9G H9G3 109.5 . . ?
H9G2 C9G H9G3 109.5 . . ?
C2H O2H Ca4 128.9(3) . . ?
C2H O2H Ca1 135.2(3) . . ?
Ca4 O2H Ca1 91.03(13) . . ?
C2H O2H Na1 113.8(3) . . ?
Ca4 O2H Na1 83.87(14) . . ?
Ca1 O2H Na1 86.34(14) . . ?
C6H C1H C2H 120.7(4) . . ?
C6H C1H C7H 118.7(5) . . ?
C2H C1H C7H 120.7(5) . . ?
O2H C2H C3H 120.1(5) . . ?
O2H C2H C1H 124.4(4) . . ?
C3H C2H C1H 115.5(5) . . ?
C4H C3H C2H 122.9(5) . . ?
C4H C3H H3H 118.6 . . ?
C2H C3H H3H 118.6 . . ?
C3H C4H C5H 120.9(5) . . ?
C3H C4H H4H 119.6 . . ?
C5H C4H H4H 119.6 . . ?
C6H C5H C4H 118.2(5) . . ?
C6H C5H H5H 120.9 . . ?
C4H C5H H5H 120.9 . . ?
C5H C6H C1H 121.9(5) . . ?
C5H C6H H6H 119.1 . . ?
C1H C6H H6H 119.1 . . ?
O1H C7H O3H 120.7(4) . . ?
O1H C7H C1H 127.1(5) . . ?
O3H C7H C1H 112.1(4) . . ?
C7H O1H Ca1 135.1(3) . . ?
C7H O3H C8H 115.4(4) . . ?
O3H C8H C9H 106.8(4) . . ?
O3H C8H H8H1 110.4 . . ?
C9H C8H H8H1 110.4 . . ?
O3H C8H H8H2 110.4 . . ?
C9H C8H H8H2 110.4 . . ?
H8H1 C8H H8H2 108.6 . . ?
C8H C9H H9H1 109.5 . . ?
C8H C9H H9H2 109.5 . . ?
H9H1 C9H H9H2 109.5 . . ?
C8H C9H H9H3 109.5 . . ?
H9H1 C9H H9H3 109.5 . . ?
H9H2 C9H H9H3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9D H9D2 O3B2^b 0.98 2.43 3.19(4) 134.0 1_655 yes

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3OH, C2H5OH, toluene'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2420425'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT215_7                   
;
PROBLEM: Disordered C4#       has ADP max/min Ratio .....        4.7 Note
RESPONSE: The high variation in ADP max/min ratio of C4# and C9# is caused by the presence of highly disordered ligands, which are not ideally modeled.
;
_vrf_PLAT250_7                   
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        5.4 Note
RESPONSE: This alert was affected by highly disordered ligands and solvent molecules.
;
# Added during the CSD deposition process: Wednesday 29 January 2025 05:32 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H110 Ca3 Na4 O36, C7 H8'
_chemical_formula_sum            'C115 H118 Ca3 Na4 O36'
_chemical_formula_weight         2288.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   30.627(11)
_cell_length_b                   13.536(4)
_cell_length_c                   55.88(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.16(5)
_cell_angle_gamma                90
_cell_volume                     22871(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6641
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      25

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             9600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.93440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.876
_oxdiff_exptl_absorpt_empirical_full_max 1.217
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            64014
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         1.762
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             23135
_reflns_number_gt                11402
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1196P)²+20.5843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23135
_refine_ls_number_parameters     1513
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2911
_refine_ls_wR_factor_gt          0.2333
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_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
Ca1 Ca 0.65969(4) 0.34989(8) 0.61955(2) 0.0384(3) Uani 1 1 d . . . . .
Ca2 Ca 0.73198(4) 0.33898(8) 0.57112(2) 0.0414(3) Uani 1 1 d . . . . .
Ca3 Ca 0.58887(4) 0.35975(13) 0.66779(2) 0.0692(5) Uani 1 1 d . . . . .
Na1 Na 0.62873(7) 0.45840(16) 0.56081(4) 0.0467(6) Uani 1 1 d . . . . .
Na2 Na 0.54384(7) 0.41262(18) 0.60957(4) 0.0528(6) Uani 1 1 d . . . . .
Na3 Na 0.69706(7) 0.29466(15) 0.68202(4) 0.0424(5) Uani 1 1 d . . . . .
Na4 Na 0.76415(7) 0.22684(15) 0.62763(4) 0.0425(5) Uani 1 1 d . . . . .
O2A O 0.69299(12) 0.4511(3) 0.59270(6) 0.0388(9) Uani 1 1 d . . . . .
C1A C 0.6751(2) 0.6137(4) 0.60606(10) 0.0443(14) Uani 1 1 d . . . . .
C2A C 0.7052(2) 0.5432(4) 0.59977(9) 0.0414(14) Uani 1 1 d . . . . .
C3A C 0.7495(2) 0.5730(4) 0.60096(10) 0.0459(14) Uani 1 1 d . . . . .
H3A H 0.770804 0.526522 0.597373 0.055 Uiso 1 1 calc R U . . .
C4A C 0.7626(2) 0.6678(5) 0.60719(11) 0.0568(17) Uani 1 1 d . . . . .
H4A H 0.792688 0.686000 0.607749 0.068 Uiso 1 1 calc R U . . .
C5A C 0.7322(3) 0.7379(5) 0.61272(12) 0.0616(18) Uani 1 1 d . . . . .
H5A H 0.741208 0.803836 0.616660 0.074 Uiso 1 1 calc R U . . .
C6A C 0.6893(2) 0.7094(5) 0.61233(11) 0.0549(16) Uani 1 1 d . . . . .
H6A H 0.668574 0.756135 0.616457 0.066 Uiso 1 1 calc R U . . .
C7A C 0.6289(2) 0.5860(5) 0.60813(10) 0.0458(15) Uani 1 1 d . . . . .
O1A O 0.61465(13) 0.5012(3) 0.60886(7) 0.0459(10) Uani 1 1 d . . . . .
O3A O 0.60350(14) 0.6647(3) 0.60985(7) 0.0562(11) Uani 1 1 d . . . . .
C8A C 0.5594(2) 0.6467(5) 0.61542(12) 0.067(2) Uani 1 1 d . . . . .
H8A1 H 0.560825 0.602696 0.629672 0.080 Uiso 1 1 calc R U . . .
H8A2 H 0.540513 0.615299 0.601471 0.080 Uiso 1 1 calc R U . . .
C9A C 0.5414(3) 0.7445(6) 0.62064(19) 0.118(4) Uani 1 1 d . . . . .
H9A1 H 0.510166 0.737649 0.622275 0.177 Uiso 1 1 calc R U . . .
H9A2 H 0.544149 0.790060 0.607327 0.177 Uiso 1 1 calc R U . . .
H9A3 H 0.557992 0.770559 0.635770 0.177 Uiso 1 1 calc R U . . .
O2B O 0.59284(13) 0.2884(3) 0.63008(7) 0.0520(10) Uani 1 1 d . . . . .
C1B C 0.5683(2) 0.1752(5) 0.59730(11) 0.0535(16) Uani 1 1 d . . . . .
C2B C 0.57756(19) 0.1999(5) 0.62253(12) 0.0542(16) Uani 1 1 d . . . . .
C3B C 0.5699(2) 0.1263(6) 0.63918(14) 0.075(2) Uani 1 1 d . . . . .
H3B H 0.576871 0.139124 0.656067 0.090 Uiso 1 1 calc R U . . .
C4B C 0.5524(3) 0.0366(7) 0.63143(19) 0.100(3) Uani 1 1 d . . . . .
H4B H 0.547090 -0.011309 0.643051 0.120 Uiso 1 1 calc R U . . .
C5B C 0.5424(3) 0.0142(6) 0.60684(19) 0.098(3) Uani 1 1 d . . . . .
H5B H 0.530479 -0.048472 0.601664 0.118 Uiso 1 1 calc R U . . .
C6B C 0.5500(2) 0.0834(5) 0.59041(15) 0.076(2) Uani 1 1 d . . . . .
H6B H 0.542514 0.068755 0.573630 0.091 Uiso 1 1 calc R U . . .
C7B C 0.5779(2) 0.2451(4) 0.57876(10) 0.0452(14) Uani 1 1 d . . . . .
O1B O 0.60287(12) 0.3166(3) 0.58202(6) 0.0420(9) Uani 1 1 d . . . . .
O3B O 0.55664(14) 0.2203(3) 0.55684(7) 0.0522(10) Uani 1 1 d . . . . .
C8B C 0.5674(2) 0.2734(5) 0.53595(11) 0.0601(17) Uani 1 1 d . . . . .
H8B1 H 0.599612 0.270941 0.535721 0.072 Uiso 1 1 calc R U . . .
H8B2 H 0.558287 0.343435 0.536513 0.072 Uiso 1 1 calc R U . . .
C9B C 0.5430(3) 0.2243(6) 0.51409(13) 0.102(3) Uani 1 1 d . . . . .
H9B1 H 0.547759 0.260789 0.499582 0.152 Uiso 1 1 calc R U . . .
H9B2 H 0.511297 0.223364 0.515075 0.152 Uiso 1 1 calc R U . . .
H9B3 H 0.553687 0.156445 0.513177 0.152 Uiso 1 1 calc R U . . .
O2C O 0.65491(13) 0.4215(3) 0.65799(7) 0.0485(10) Uani 1 1 d . . . . .
C1C C 0.7178(2) 0.5336(4) 0.66343(10) 0.0490(15) Uani 1 1 d . . . . .
C2C C 0.6722(2) 0.5105(5) 0.66352(10) 0.0522(16) Uani 1 1 d . . . . .
C3C C 0.6458(3) 0.5879(6) 0.66958(12) 0.076(2) Uani 1 1 d . . . . .
H3C H 0.615126 0.576784 0.669443 0.091 Uiso 1 1 calc R U . . .
C4C C 0.6633(4) 0.6807(6) 0.67578(15) 0.095(3) Uani 1 1 d . . . . .
H4C H 0.644625 0.731651 0.680009 0.114 Uiso 1 1 calc R U . . .
C5C C 0.7079(4) 0.6997(6) 0.67586(15) 0.090(3) Uani 1 1 d . . . . .
H5C H 0.719643 0.763480 0.680016 0.108 Uiso 1 1 calc R U . . .
C6C C 0.7345(3) 0.6261(5) 0.66994(12) 0.066(2) Uani 1 1 d . . . . .
H6C H 0.765099 0.638699 0.670294 0.080 Uiso 1 1 calc R U . . .
C7C C 0.7472(2) 0.4588(4) 0.65539(10) 0.0417(14) Uani 1 1 d . . . . .
O1C O 0.73585(12) 0.3840(3) 0.64346(7) 0.0409(9) Uani 1 1 d . . . . .
O3C O 0.78960(13) 0.4814(3) 0.66248(7) 0.0491(10) Uani 1 1 d . . . . .
C8C C 0.8228(2) 0.4219(5) 0.65298(12) 0.0586(17) Uani 1 1 d . . . . .
H8C1 H 0.816734 0.419084 0.635053 0.070 Uiso 1 1 calc R U . . .
H8C2 H 0.823722 0.353841 0.659501 0.070 Uiso 1 1 calc R U . . .
C9C C 0.8658(3) 0.4761(7) 0.6617(2) 0.126(4) Uani 1 1 d . . . . .
H9C1 H 0.890344 0.440830 0.656243 0.189 Uiso 1 1 calc R U . . .
H9C2 H 0.870769 0.479054 0.679480 0.189 Uiso 1 1 calc R U . . .
H9C3 H 0.864011 0.543271 0.655124 0.189 Uiso 1 1 calc R U . . .
O2D O 0.69760(11) 0.2381(2) 0.59795(6) 0.0349(8) Uani 1 1 d . . . . .
C1D C 0.67497(18) 0.0825(4) 0.61327(10) 0.0397(13) Uani 1 1 d . . . . .
C2D C 0.68114(18) 0.1466(4) 0.59413(10) 0.0391(13) Uani 1 1 d . . . . .
C3D C 0.66908(18) 0.1122(4) 0.57031(10) 0.0396(13) Uani 1 1 d . . . . .
H3D H 0.671343 0.155611 0.557202 0.048 Uiso 1 1 calc R U . . .
C4D C 0.6542(2) 0.0181(4) 0.56544(11) 0.0516(16) Uani 1 1 d . . . . .
H4D H 0.646284 -0.002983 0.549104 0.062 Uiso 1 1 calc R U . . .
C5D C 0.6505(3) -0.0472(5) 0.58428(12) 0.0648(19) Uani 1 1 d . . . . .
H5D H 0.641087 -0.113376 0.580898 0.078 Uiso 1 1 calc R U . . .
C6D C 0.6605(2) -0.0148(4) 0.60787(11) 0.0538(16) Uani 1 1 d . . . . .
H6D H 0.657626 -0.058939 0.620737 0.065 Uiso 1 1 calc R U . . .
C7D C 0.68215(18) 0.1146(4) 0.63852(10) 0.0399(13) Uani 1 1 d . . . . .
O1D O 0.68509(12) 0.2015(3) 0.64519(6) 0.0400(9) Uani 1 1 d . . . . .
O3D O 0.68441(14) 0.0409(3) 0.65444(7) 0.0481(10) Uani 1 1 d . . . . .
C8D C 0.6870(2) 0.0656(4) 0.67994(10) 0.0510(15) Uani 1 1 d . . . . .
H8D1 H 0.661289 0.106327 0.682456 0.061 Uiso 1 1 calc R U . . .
H8D2 H 0.714365 0.103457 0.685643 0.061 Uiso 1 1 calc R U . . .
C9D C 0.6873(3) -0.0297(5) 0.69356(12) 0.074(2) Uani 1 1 d . . . . .
H9D1 H 0.689710 -0.015919 0.710939 0.111 Uiso 1 1 calc R U . . .
H9D2 H 0.712487 -0.069886 0.690624 0.111 Uiso 1 1 calc R U . . .
H9D3 H 0.659724 -0.065640 0.688029 0.111 Uiso 1 1 calc R U . . .
O2E O 0.67543(13) 0.3670(3) 0.54007(7) 0.0538(11) Uani 1 1 d . . . . .
C1E C 0.6838(2) 0.2557(4) 0.50754(10) 0.0476(15) Uani 1 1 d . . . . .
C2E C 0.6658(2) 0.3388(5) 0.51749(10) 0.0542(16) Uani 1 1 d . . . . .
C3E C 0.6330(2) 0.3922(6) 0.50176(11) 0.067(2) Uani 1 1 d . . . . .
H3E H 0.620282 0.449162 0.507805 0.081 Uiso 1 1 calc R U . . .
C4E C 0.6191(2) 0.3643(6) 0.47814(12) 0.070(2) Uani 1 1 d . . . . .
H4E H 0.597528 0.402947 0.468161 0.083 Uiso 1 1 calc R U . . .
C5E C 0.6360(2) 0.2806(6) 0.46870(12) 0.0667(19) Uani 1 1 d . . . . .
H5E H 0.625585 0.260316 0.452516 0.080 Uiso 1 1 calc R U . . .
C6E C 0.6683(2) 0.2270(5) 0.48325(11) 0.0591(17) Uani 1 1 d . . . . .
H6E H 0.680414 0.169933 0.476875 0.071 Uiso 1 1 calc R U . . .
C7E C 0.7200(2) 0.1988(4) 0.52154(11) 0.0462(14) Uani 1 1 d . . . . .
O1E O 0.74093(13) 0.2239(3) 0.54133(7) 0.0479(10) Uani 1 1 d . . . . .
O3E O 0.72931(14) 0.1140(3) 0.51121(7) 0.0569(11) Uani 1 1 d . . . . .
C8E C 0.7654(2) 0.0561(5) 0.52448(13) 0.0658(19) Uani 1 1 d . . . . .
H8E1 H 0.793649 0.092844 0.525994 0.079 Uiso 1 1 calc R U . A 1
H8E2 H 0.759372 0.039479 0.540893 0.079 Uiso 1 1 calc R U . A 1
C9E1 C 0.7669(5) -0.030(2) 0.5103(7) 0.066(5) Uani 0.5 1 d . . P B 1
H9E1 H 0.793017 -0.069403 0.516917 0.099 Uiso 0.5 1 calc R U P B 1
H9E2 H 0.768607 -0.011800 0.493550 0.099 Uiso 0.5 1 calc R U P B 1
H9E3 H 0.740169 -0.069660 0.510740 0.099 Uiso 0.5 1 calc R U P B 1
C9E2 C 0.7834(5) -0.022(3) 0.5066(7) 0.066(5) Uani 0.5 1 d . . P B 2
H9E4 H 0.762280 -0.076445 0.503293 0.099 Uiso 0.5 1 calc R U P B 2
H9E5 H 0.812088 -0.047532 0.514330 0.099 Uiso 0.5 1 calc R U P B 2
H9E6 H 0.786648 0.011107 0.491400 0.099 Uiso 0.5 1 calc R U P B 2
O2F O 0.53502(14) 0.4592(4) 0.64892(7) 0.0651(13) Uani 1 1 d . . . . .
C1F C 0.4989(2) 0.5190(5) 0.68130(12) 0.0634(19) Uani 1 1 d . . . . .
C2F C 0.49997(19) 0.4946(4) 0.65675(11) 0.0475(15) Uani 1 1 d . . . . .
C3F C 0.46081(19) 0.5079(4) 0.64016(12) 0.0513(15) Uani 1 1 d . . . . .
H3F H 0.460495 0.492923 0.623524 0.062 Uiso 1 1 calc R U . . .
C4F C 0.4234(2) 0.5421(5) 0.64756(15) 0.071(2) Uani 1 1 d . . . . .
H4F H 0.397344 0.549636 0.635934 0.085 Uiso 1 1 calc R U . . .
C5F C 0.4220(2) 0.5662(5) 0.67157(16) 0.077(2) Uani 1 1 d . . . . .
H5F H 0.395286 0.589139 0.676292 0.092 Uiso 1 1 calc R U . . .
C6F C 0.4596(2) 0.5564(5) 0.68846(13) 0.0652(19) Uani 1 1 d . . . . .
H6F H 0.459383 0.574605 0.704852 0.078 Uiso 1 1 calc R U . . .
C7F1 C 0.5431(6) 0.5309(16) 0.6995(3) 0.063(5) Uani 0.5 1 d . . P C 1
O1F1 O 0.5777(4) 0.4933(11) 0.6973(2) 0.057(4) Uani 0.5 1 d . . P C 1
O3F1 O 0.5383(4) 0.5794(10) 0.72107(19) 0.092(4) Uani 0.5 1 d . . P C 1
C8F1 C 0.5783(10) 0.579(3) 0.7403(5) 0.131(15) Uani 0.5 1 d . . P C 1
H8F1 H 0.604747 0.591531 0.732721 0.157 Uiso 0.5 1 calc R U P C 1
H8F2 H 0.575686 0.633038 0.751855 0.157 Uiso 0.5 1 calc R U P C 1
C9F1 C 0.5843(10) 0.493(3) 0.7529(6) 0.143(15) Uani 0.5 1 d . . P C 1
H9F1 H 0.610473 0.498479 0.765470 0.215 Uiso 0.5 1 calc R U P C 1
H9F2 H 0.588700 0.438828 0.741831 0.215 Uiso 0.5 1 calc R U P C 1
H9F3 H 0.558274 0.479011 0.760493 0.215 Uiso 0.5 1 calc R U P C 1
C7F2 C 0.5308(5) 0.4804(12) 0.7003(3) 0.043(4) Uani 0.5 1 d . . P C 2
O3F2 O 0.5231(3) 0.5005(6) 0.72229(14) 0.046(2) Uani 0.5 1 d . . P C 2
O1F2 O 0.5661(5) 0.4391(10) 0.6979(3) 0.064(4) Uani 0.5 1 d . . P C 2
C8F2 C 0.5569(6) 0.4730(13) 0.7433(3) 0.065(4) Uani 0.5 1 d . . P C 2
H8F3 H 0.570804 0.409470 0.740012 0.078 Uiso 0.5 1 calc R U P C 2
H8F4 H 0.542679 0.464623 0.757900 0.078 Uiso 0.5 1 calc R U P C 2
C9F2 C 0.5928(9) 0.555(2) 0.7479(6) 0.100(10) Uani 0.5 1 d . . P C 2
H9F4 H 0.614539 0.537701 0.762096 0.150 Uiso 0.5 1 calc R U P C 2
H9F5 H 0.578789 0.618142 0.750834 0.150 Uiso 0.5 1 calc R U P C 2
H9F6 H 0.607617 0.561252 0.733678 0.150 Uiso 0.5 1 calc R U P C 2
O2G O 0.63025(13) 0.2601(3) 0.69500(7) 0.0508(10) Uani 1 1 d . . . . .
C1G C 0.5804(2) 0.2137(6) 0.72257(11) 0.0659(19) Uani 1 1 d . . . . .
C2G C 0.6232(2) 0.2333(4) 0.71646(10) 0.0464(14) Uani 1 1 d . . . . .
C3G C 0.6595(2) 0.2187(4) 0.73531(11) 0.0480(15) Uani 1 1 d . . . . .
H3G H 0.688465 0.231319 0.732013 0.058 Uiso 1 1 calc R U . . .
C4G C 0.6548(2) 0.1876(5) 0.75772(12) 0.0600(18) Uani 1 1 d . . . . .
H4G H 0.680310 0.179344 0.769692 0.072 Uiso 1 1 calc R U . . .
C5G C 0.6135(3) 0.1677(6) 0.76347(13) 0.074(2) Uani 1 1 d . . . . .
H5G H 0.610547 0.144609 0.779183 0.089 Uiso 1 1 calc R U . . .
C6G C 0.5767(3) 0.1816(6) 0.74623(13) 0.078(2) Uani 1 1 d . . . . .
H6G H 0.548183 0.169496 0.750293 0.094 Uiso 1 1 calc R U . . .
C7G1 C 0.5397(5) 0.2562(19) 0.7065(3) 0.065(6) Uani 0.5 1 d D . P C 1
O1G1 O 0.5370(5) 0.2914(12) 0.6860(3) 0.073(5) Uani 0.5 1 d . . P C 1
O3G1 O 0.5011(3) 0.2534(7) 0.71541(15) 0.0567(17) Uani 0.5 1 d D . P C 1
C8G1 C 0.4577(5) 0.2870(12) 0.7004(3) 0.062(3) Uani 0.5 1 d D . P C 1
H8G1 H 0.434516 0.293804 0.710744 0.074 Uiso 0.5 1 calc R U P C 1
H8G2 H 0.461570 0.351473 0.692625 0.074 Uiso 0.5 1 calc R U P C 1
C9G1 C 0.4456(8) 0.2104(16) 0.6820(3) 0.102(6) Uani 0.5 1 d D . P C 1
H9G1 H 0.413853 0.214424 0.675853 0.154 Uiso 0.5 1 calc R U P C 1
H9G2 H 0.452600 0.145239 0.689221 0.154 Uiso 0.5 1 calc R U P C 1
H9G3 H 0.462267 0.220462 0.668598 0.154 Uiso 0.5 1 calc R U P C 1
C7G2 C 0.5413(6) 0.2057(11) 0.7026(4) 0.051(5) Uani 0.5 1 d D . P C 2
O1G2 O 0.5402(5) 0.2330(11) 0.6831(3) 0.057(4) Uani 0.5 1 d . . P C 2
O3G2 O 0.5048(3) 0.1708(7) 0.71113(15) 0.0567(17) Uani 0.5 1 d D . P C 2
C8G2 C 0.4657(4) 0.1751(10) 0.6946(3) 0.062(3) Uani 0.5 1 d D . P C 2
H8G3 H 0.444783 0.126725 0.699770 0.074 Uiso 0.5 1 calc R U P C 2
H8G4 H 0.472233 0.153282 0.678674 0.074 Uiso 0.5 1 calc R U P C 2
C9G2 C 0.4424(8) 0.2746(15) 0.6912(4) 0.102(6) Uani 0.5 1 d D . P C 2
H9G4 H 0.412389 0.265358 0.682324 0.154 Uiso 0.5 1 calc R U P C 2
H9G5 H 0.458917 0.318771 0.682032 0.154 Uiso 0.5 1 calc R U P C 2
H9G6 H 0.440765 0.303844 0.707105 0.154 Uiso 0.5 1 calc R U P C 2
O2H O 0.79495(12) 0.3095(3) 0.59795(7) 0.0432(9) Uani 1 1 d . . . . .
C1H1 C 0.8533(4) 0.3892(13) 0.5821(3) 0.073(3) Uani 0.5 1 d G . P D 1
C2H1 C 0.8369(3) 0.3187(14) 0.5965(3) 0.073(3) Uani 0.5 1 d G . P D 1
C3H1 C 0.8657(4) 0.2548(10) 0.6106(2) 0.073(3) Uani 0.5 1 d G . P D 1
H3H1 H 0.854485 0.206560 0.620405 0.087 Uiso 0.5 1 calc R U P D 1
C4H1 C 0.9110(4) 0.2614(9) 0.61048(19) 0.073(3) Uani 0.5 1 d G . P D 1
H4H1 H 0.930658 0.217739 0.620169 0.087 Uiso 0.5 1 calc R U P D 1
C5H1 C 0.9274(3) 0.3320(9) 0.59617(19) 0.073(3) Uani 0.5 1 d G . P D 1
H5H1 H 0.958301 0.336489 0.596078 0.087 Uiso 0.5 1 calc R U P D 1
C6H1 C 0.8985(4) 0.3959(10) 0.5820(2) 0.073(3) Uani 0.5 1 d G . P D 1
H6H1 H 0.909770 0.444061 0.572223 0.087 Uiso 0.5 1 calc R U P D 1
C1H2 C 0.8575(3) 0.3897(9) 0.5855(2) 0.0444(17) Uani 0.5 1 d G . P D 2
C2H2 C 0.8394(3) 0.3215(10) 0.5997(3) 0.0444(17) Uani 0.5 1 d G . P D 2
C3H2 C 0.8665(3) 0.2715(7) 0.61812(19) 0.0444(17) Uani 0.5 1 d G . P D 2
H3H2 H 0.854129 0.224849 0.627832 0.053 Uiso 0.5 1 calc R U P D 2
C4H2 C 0.9118(3) 0.2896(6) 0.62227(15) 0.0444(17) Uani 0.5 1 d G . P D 2
H4H2 H 0.930297 0.255409 0.634830 0.053 Uiso 0.5 1 calc R U P D 2
C5H2 C 0.9299(3) 0.3578(6) 0.60805(16) 0.0444(17) Uani 0.5 1 d G . P D 2
H5H2 H 0.960800 0.370243 0.610895 0.053 Uiso 0.5 1 calc R U P D 2
C6H2 C 0.9028(3) 0.4079(7) 0.58968(17) 0.0444(17) Uani 0.5 1 d G . P D 2
H6H2 H 0.915134 0.454518 0.579962 0.053 Uiso 0.5 1 calc R U P D 2
C7H C 0.8283(2) 0.4469(5) 0.56511(12) 0.0560(17) Uani 1 1 d . . . . .
O1H O 0.78829(14) 0.4392(3) 0.55859(7) 0.0493(10) Uani 1 1 d . . . . .
O3H1 O 0.8438(9) 0.5374(19) 0.5584(5) 0.070(7) Uani 0.38(3) 1 d D . P D 1
C8H1 C 0.8171(9) 0.617(3) 0.5451(6) 0.134(11) Uani 0.38(3) 1 d D . P D 1
H8H1 H 0.825733 0.684425 0.551055 0.160 Uiso 0.38(3) 1 calc R U P D 1
H8H2 H 0.784762 0.607405 0.543825 0.160 Uiso 0.38(3) 1 calc R U P D 1
C9H1 C 0.8352(11) 0.589(3) 0.5226(6) 0.134(11) Uani 0.38(3) 1 d D . P D 1
H9H1 H 0.867570 0.586011 0.526187 0.201 Uiso 0.38(3) 1 calc R U P D 1
H9H2 H 0.826156 0.637596 0.509850 0.201 Uiso 0.38(3) 1 calc R U P D 1
H9H3 H 0.823719 0.523534 0.517056 0.201 Uiso 0.38(3) 1 calc R U P D 1
O3H2 O 0.8557(5) 0.4972(13) 0.5528(2) 0.062(4) Uani 0.62(3) 1 d D . P D 2
C8H2 C 0.8324(5) 0.5566(16) 0.5330(3) 0.089(8) Uani 0.62(3) 1 d D . P D 2
H8H3 H 0.827887 0.624966 0.538430 0.106 Uiso 0.62(3) 1 calc R U P D 2
H8H4 H 0.803294 0.527233 0.526555 0.106 Uiso 0.62(3) 1 calc R U P D 2
C9H2 C 0.8638(8) 0.5548(14) 0.5136(3) 0.121(9) Uani 0.62(3) 1 d D . P D 2
H9H4 H 0.893779 0.573244 0.521167 0.181 Uiso 0.62(3) 1 calc R U P D 2
H9H5 H 0.853142 0.601762 0.500622 0.181 Uiso 0.62(3) 1 calc R U P D 2
H9H6 H 0.864255 0.488151 0.506754 0.181 Uiso 0.62(3) 1 calc R U P D 2
O2I O 0.56370(13) 0.5524(3) 0.55526(7) 0.0477(10) Uani 1 1 d . . . . .
H2I H 0.544797 0.515571 0.560103 0.09(3) Uiso 1 1 d R . . . .
C1I C 0.5823(2) 0.7185(4) 0.54589(10) 0.0506(15) Uani 1 1 d . . . . .
C2I C 0.5525(2) 0.6457(4) 0.55159(10) 0.0452(14) Uani 1 1 d . . . . .
C3I C 0.5090(2) 0.6785(5) 0.55358(10) 0.0543(16) Uani 1 1 d . . . . .
H3I H 0.488102 0.632001 0.557677 0.065 Uiso 1 1 calc R U . . .
C4I C 0.4962(3) 0.7759(5) 0.54971(12) 0.0658(19) Uani 1 1 d . . . . .
H4I H 0.466960 0.795194 0.551203 0.079 Uiso 1 1 calc R U . . .
C5I C 0.5256(3) 0.8454(5) 0.54370(13) 0.075(2) Uani 1 1 d . . . . .
H5I H 0.516739 0.912204 0.540843 0.090 Uiso 1 1 calc R U . . .
C6I C 0.5682(3) 0.8158(5) 0.54192(11) 0.0634(19) Uani 1 1 d . . . . .
H6I H 0.588590 0.863451 0.537845 0.076 Uiso 1 1 calc R U . . .
C7I C 0.6284(2) 0.6899(5) 0.54447(10) 0.0547(16) Uani 1 1 d . . . . .
O1I O 0.64387(16) 0.6089(4) 0.54602(9) 0.0736(15) Uani 1 1 d . . . . .
O3I O 0.65365(16) 0.7690(3) 0.54156(9) 0.0714(13) Uani 1 1 d D . . . .
C8I1 C 0.6973(4) 0.7336(14) 0.5391(4) 0.069(4) Uani 0.5 1 d D . P E 1
H8I1 H 0.697971 0.710413 0.522341 0.083 Uiso 0.5 1 calc R U P E 1
H8I2 H 0.706268 0.678518 0.550465 0.083 Uiso 0.5 1 calc R U P E 1
C9I1 C 0.7278(7) 0.8231(14) 0.5452(4) 0.124(5) Uani 0.5 1 d D . P E 1
H9I1 H 0.719181 0.875536 0.533250 0.185 Uiso 0.5 1 calc R U P E 1
H9I2 H 0.758455 0.803505 0.544685 0.185 Uiso 0.5 1 calc R U P E 1
H9I3 H 0.725238 0.847312 0.561395 0.185 Uiso 0.5 1 calc R U P E 1
C8I2 C 0.7012(3) 0.7659(17) 0.5459(4) 0.069(4) Uani 0.5 1 d D . P E 2
H8I3 H 0.712341 0.724022 0.560114 0.083 Uiso 0.5 1 calc R U P E 2
H8I4 H 0.713921 0.833052 0.548629 0.083 Uiso 0.5 1 calc R U P E 2
C9I2 C 0.7123(7) 0.7211(15) 0.5227(4) 0.124(5) Uani 0.5 1 d D . P E 2
H9I4 H 0.703987 0.651133 0.521866 0.185 Uiso 0.5 1 calc R U P E 2
H9I5 H 0.744078 0.727364 0.522432 0.185 Uiso 0.5 1 calc R U P E 2
H9I6 H 0.695845 0.756006 0.508690 0.185 Uiso 0.5 1 calc R U P E 2
O2J O 0.51087(13) 0.4449(3) 0.57060(7) 0.0480(10) Uani 1 1 d . . . . .
C1J C 0.4496(2) 0.3332(5) 0.56103(11) 0.0579(17) Uani 1 1 d . . . . .
C2J C 0.47846(19) 0.4057(4) 0.55432(10) 0.0462(14) Uani 1 1 d . . . . .
C3J C 0.4726(2) 0.4354(4) 0.53009(11) 0.0504(15) Uani 1 1 d . . . . .
H3J H 0.491716 0.484153 0.525202 0.060 Uiso 1 1 calc R U . . .
C4J C 0.4400(2) 0.3958(5) 0.51321(12) 0.0636(18) Uani 1 1 d . . . . .
H4J H 0.436752 0.417787 0.496879 0.076 Uiso 1 1 calc R U . . .
C5J C 0.4120(3) 0.3245(6) 0.51957(13) 0.087(3) Uani 1 1 d . . . . .
H5J H 0.389545 0.297010 0.507765 0.104 Uiso 1 1 calc R U . . .
C6J C 0.4169(3) 0.2941(6) 0.54307(13) 0.080(2) Uani 1 1 d . . . . .
H6J H 0.397607 0.244713 0.547460 0.096 Uiso 1 1 calc R U . . .
C7J C 0.4544(3) 0.2926(6) 0.58584(13) 0.071(2) Uani 1 1 d . . . . .
O1J O 0.48266(15) 0.3151(3) 0.60271(8) 0.0636(12) Uani 1 1 d . . . . .
O3J1 O 0.4277(6) 0.2164(9) 0.5871(2) 0.055(3) Uani 0.5 1 d D . P F 1
C8J1 C 0.4286(7) 0.1765(11) 0.6110(2) 0.083(5) Uani 0.5 1 d D . P F 1
H8J1 H 0.460077 0.170087 0.618378 0.099 Uiso 0.5 1 calc R U P F 1
H8J2 H 0.416568 0.108559 0.608980 0.099 Uiso 0.5 1 calc R U P F 1
C9J1 C 0.4050(9) 0.2273(18) 0.6299(3) 0.146(9) Uani 0.5 1 d D . P F 1
H9J1 H 0.404804 0.183097 0.643767 0.219 Uiso 0.5 1 calc R U P F 1
H9J2 H 0.374504 0.242729 0.622610 0.219 Uiso 0.5 1 calc R U P F 1
H9J3 H 0.420586 0.288438 0.635339 0.219 Uiso 0.5 1 calc R U P F 1
O3J2 O 0.4158(8) 0.2536(18) 0.5930(3) 0.154(11) Uani 0.5 1 d D . P F 2
C8J2 C 0.4086(7) 0.2428(10) 0.6181(3) 0.083(5) Uani 0.5 1 d D . P F 2
H8J3 H 0.377750 0.253033 0.620785 0.099 Uiso 0.5 1 calc R U P F 2
H8J4 H 0.430095 0.278338 0.630229 0.099 Uiso 0.5 1 calc R U P F 2
C9J2 C 0.4206(10) 0.1373(13) 0.6136(4) 0.146(9) Uani 0.5 1 d D . P F 2
H9J4 H 0.403911 0.092814 0.622571 0.219 Uiso 0.5 1 calc R U P F 2
H9J5 H 0.452380 0.127471 0.618935 0.219 Uiso 0.5 1 calc R U P F 2
H9J6 H 0.413416 0.122888 0.596185 0.219 Uiso 0.5 1 calc R U P F 2
O2K O 0.77189(12) 0.2623(3) 0.69256(7) 0.0434(9) Uani 1 1 d . . . . .
C1K C 0.79974(19) 0.3877(4) 0.72154(10) 0.0407(13) Uani 1 1 d . . . . .
C2K C 0.80602(19) 0.3073(4) 0.70687(10) 0.0400(13) Uani 1 1 d . . . . .
C3K C 0.8489(2) 0.2716(4) 0.70646(11) 0.0509(15) Uani 1 1 d . . . . .
H3K H 0.853363 0.216755 0.696520 0.061 Uiso 1 1 calc R U . . .
C4K C 0.8845(2) 0.3165(5) 0.72061(13) 0.0619(18) Uani 1 1 d . . . . .
H4K H 0.913463 0.292969 0.719764 0.074 Uiso 1 1 calc R U . . .
C5K C 0.8796(2) 0.3939(5) 0.73581(13) 0.070(2) Uani 1 1 d . . . . .
H5K H 0.904393 0.421590 0.745943 0.084 Uiso 1 1 calc R U . . .
C6K C 0.8373(2) 0.4305(5) 0.73598(12) 0.0556(17) Uani 1 1 d . . . . .
H6K H 0.833435 0.485529 0.745998 0.067 Uiso 1 1 calc R U . . .
C7K C 0.75553(19) 0.4302(4) 0.72224(10) 0.0392(13) Uani 1 1 d . . . . .
O1K O 0.72060(13) 0.3918(3) 0.71358(7) 0.0476(10) Uani 1 1 d . . . . .
O3K O 0.75639(13) 0.5156(3) 0.73429(7) 0.0473(10) Uani 1 1 d . . . . .
C8K C 0.7135(2) 0.5606(4) 0.73524(12) 0.0529(16) Uani 1 1 d . . . . .
H8K1 H 0.697097 0.520879 0.745732 0.063 Uiso 1 1 calc R U . . .
H8K2 H 0.695906 0.562836 0.718775 0.063 Uiso 1 1 calc R U . . .
C9K C 0.7204(2) 0.6628(5) 0.74511(13) 0.0672(19) Uani 1 1 d . . . . .
H9K1 H 0.691697 0.693160 0.746037 0.101 Uiso 1 1 calc R U . . .
H9K2 H 0.736057 0.702139 0.734438 0.101 Uiso 1 1 calc R U . . .
H9K3 H 0.738042 0.660084 0.761356 0.101 Uiso 1 1 calc R U . . .
O2L O 0.78912(13) 0.1419(3) 0.66289(7) 0.0464(10) Uani 1 1 d . . . . .
H2L H 0.785553 0.174243 0.675247 0.19(5) Uiso 1 1 d R . . . .
C1L C 0.80540(17) -0.0235(4) 0.65224(10) 0.0390(13) Uani 1 1 d . . . . .
C2L C 0.79924(18) 0.0501(4) 0.66935(10) 0.0414(14) Uani 1 1 d . . . . .
C3L C 0.8043(2) 0.0223(4) 0.69396(11) 0.0478(15) Uani 1 1 d . . . . .
H3L H 0.800088 0.070175 0.705810 0.057 Uiso 1 1 calc R U . . .
C4L C 0.8153(2) -0.0732(4) 0.70110(11) 0.0523(16) Uani 1 1 d . . . . .
H4L H 0.818959 -0.090044 0.717808 0.063 Uiso 1 1 calc R U . . .
C5L C 0.8209(2) -0.1449(4) 0.68420(12) 0.0544(16) Uani 1 1 d . . . . .
H5L H 0.827927 -0.210921 0.689179 0.065 Uiso 1 1 calc R U . . .
C6L C 0.8163(2) -0.1196(4) 0.66035(12) 0.0523(16) Uani 1 1 d . . . . .
H6L H 0.820585 -0.168788 0.648819 0.063 Uiso 1 1 calc R U . . .
C7L C 0.80056(19) -0.0003(4) 0.62623(11) 0.0448(14) Uani 1 1 d . . . . .
O1L O 0.78507(14) 0.0748(3) 0.61620(7) 0.0537(11) Uani 1 1 d . . . . .
O3L O 0.81604(15) -0.0730(3) 0.61341(7) 0.0598(12) Uani 1 1 d . . . . .
C8L C 0.8127(3) -0.0571(6) 0.58736(11) 0.072(2) Uani 1 1 d D . . . .
H8L1 H 0.810304 -0.121827 0.579007 0.087 Uiso 1 1 calc R U . G 1
H8L2 H 0.785425 -0.019240 0.581498 0.087 Uiso 1 1 calc R U . G 1
C9L1 C 0.8505(4) -0.0040(10) 0.58119(16) 0.086(4) Uani 0.84(2) 1 d . . P H 1
H9L1 H 0.849074 0.065310 0.586108 0.129 Uiso 0.84(2) 1 calc R U P H 1
H9L2 H 0.850272 -0.007473 0.563654 0.129 Uiso 0.84(2) 1 calc R U P H 1
H9L3 H 0.877850 -0.033825 0.589656 0.129 Uiso 0.84(2) 1 calc R U P H 1
C9L2 C 0.847(2) -0.114(6) 0.5770(9) 0.13(4) Uani 0.16(2) 1 d D . P H 2
H9L4 H 0.848090 -0.091652 0.560363 0.199 Uiso 0.16(2) 1 calc R U P H 2
H9L5 H 0.840690 -0.184331 0.577042 0.199 Uiso 0.16(2) 1 calc R U P H 2
H9L6 H 0.876426 -0.101681 0.586901 0.199 Uiso 0.16(2) 1 calc R U P H 2
C1M C 0.9862(4) 0.3477(12) 0.79190(19) 0.118(3) Uani 0.5 1 d DG . P I -1
C2M C 0.9939(5) 0.4277(9) 0.7775(3) 0.118(3) Uani 0.5 1 d G . P I -1
H2M H 0.993546 0.492993 0.783769 0.141 Uiso 0.5 1 calc R U P I -1
C3M C 1.0020(6) 0.4123(11) 0.7541(3) 0.118(3) Uani 0.5 1 d G . P I -1
H3M H 1.007226 0.466954 0.744233 0.141 Uiso 0.5 1 calc R U P I -1
C4M C 1.0024(6) 0.3168(13) 0.7449(2) 0.118(3) Uani 0.5 1 d G . P I -1
H4M H 1.008000 0.306242 0.728879 0.141 Uiso 0.5 1 calc R U P I -1
C5M C 0.9948(5) 0.2368(9) 0.7593(3) 0.118(3) Uani 0.5 1 d G . P I -1
H5M H 0.995095 0.171567 0.753061 0.141 Uiso 0.5 1 calc R U P I -1
C6M C 0.9867(4) 0.2523(10) 0.7828(2) 0.118(3) Uani 0.5 1 d G . P I -1
H6M H 0.981414 0.197604 0.792598 0.141 Uiso 0.5 1 calc R U P I -1
C7M C 0.9885(6) 0.3710(16) 0.8193(3) 0.118(3) Uani 0.5 1 d D . P I -1
H7M1 H 0.982733 0.310627 0.827936 0.177 Uiso 0.5 1 calc R U P I -1
H7M2 H 1.018030 0.396091 0.825837 0.177 Uiso 0.5 1 calc R U P I -1
H7M3 H 0.966290 0.420992 0.821372 0.177 Uiso 0.5 1 calc R U P I -1
C1N C 0.9916(7) 0.3397(14) 0.8209(4) 0.115(4) Uiso 0.3 1 d DG . P J -2
C2N C 0.9522(8) 0.2938(11) 0.8110(4) 0.115(4) Uiso 0.3 1 d G . P J -2
H2N H 0.948416 0.225061 0.813388 0.138 Uiso 0.3 1 calc R U P J -2
C3N C 0.9185(6) 0.3486(15) 0.7976(4) 0.115(4) Uiso 0.3 1 d G . P J -2
H3N H 0.891564 0.317287 0.790874 0.138 Uiso 0.3 1 calc R U P J -2
C4N C 0.9241(7) 0.4492(15) 0.7942(3) 0.115(4) Uiso 0.3 1 d G . P J -2
H4N H 0.900971 0.486666 0.785044 0.138 Uiso 0.3 1 calc R U P J -2
C5N C 0.9634(8) 0.4951(11) 0.8041(4) 0.115(4) Uiso 0.3 1 d G . P J -2
H5N H 0.967230 0.563820 0.801727 0.138 Uiso 0.3 1 calc R U P J -2
C6N C 0.9972(7) 0.4403(14) 0.8175(4) 0.115(4) Uiso 0.3 1 d DG . P J -2
H6N H 1.024082 0.471596 0.824241 0.138 Uiso 0.3 1 calc R U P J -2
C7N C 1.0257(9) 0.2748(18) 0.8362(5) 0.115(4) Uiso 0.3 1 d D . P J -2
H7N1 H 1.052023 0.314276 0.842277 0.173 Uiso 0.3 1 calc R U P J -2
H7N2 H 1.013222 0.248104 0.849957 0.173 Uiso 0.3 1 calc R U P J -2
H7N3 H 1.034014 0.220321 0.826310 0.173 Uiso 0.3 1 calc R U P J -2
C1O C 0.9843(13) 0.419(2) 0.7890(6) 0.158 Uiso 0.2 1 d DG U P K -3
C2O C 1.0107(12) 0.335(3) 0.7907(7) 0.158 Uiso 0.2 1 d G U P K -3
H2O H 1.032960 0.328724 0.780723 0.190 Uiso 0.2 1 calc R U P K -3
C3O C 1.0045(14) 0.261(3) 0.8069(8) 0.158 Uiso 0.2 1 d G U P K -3
H3O H 1.022505 0.203223 0.808049 0.190 Uiso 0.2 1 calc R U P K -3
C4O C 0.9719(16) 0.270(3) 0.8215(7) 0.158 Uiso 0.2 1 d G U P K -3
H4O H 0.967681 0.219293 0.832563 0.190 Uiso 0.2 1 calc R U P K -3
C5O C 0.9456(14) 0.354(3) 0.8198(7) 0.158 Uiso 0.2 1 d G U P K -3
H5O H 0.923312 0.360865 0.829753 0.190 Uiso 0.2 1 calc R U P K -3
C6O C 0.9518(13) 0.429(3) 0.8036(8) 0.158 Uiso 0.2 1 d DG U P K -3
H6O H 0.933767 0.486367 0.802428 0.190 Uiso 0.2 1 calc R U P K -3
C7O C 0.996(2) 0.480(3) 0.7683(8) 0.158 Uiso 0.2 1 d D U P K -3
H7O1 H 0.978467 0.540319 0.766451 0.237 Uiso 0.2 1 calc R U P K -3
H7O2 H 1.027771 0.497514 0.771722 0.237 Uiso 0.2 1 calc R U P K -3
H7O3 H 0.990609 0.441339 0.753292 0.237 Uiso 0.2 1 calc R U P K -3


_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
Ca1 O2D 2.354(3) . ?
Ca1 O2B 2.370(4) . ?
Ca1 O2A 2.378(4) . ?
Ca1 O2C 2.382(4) . ?
Ca1 O1A 2.488(4) . ?
Ca1 O1D 2.517(4) . ?
Ca1 O1C 2.539(4) . ?
Ca1 O1B 2.543(4) . ?
Ca2 O2E 2.280(4) . ?
Ca2 O2H 2.281(4) . ?
Ca2 O1E 2.328(4) . ?
Ca2 O2A 2.375(4) . ?
Ca2 O1H 2.385(4) . ?
Ca2 O2D 2.393(3) . ?
Ca3 O1F2 2.202(14) . ?
Ca3 O1G1 2.219(17) . ?
Ca3 O2F 2.256(4) . ?
Ca3 O2G 2.263(4) . ?
Ca3 O2C 2.333(4) . ?
Ca3 O2B 2.339(4) . ?
Ca3 O1F1 2.507(14) . ?
Ca3 O1G2 2.510(17) . ?
Na1 O1I 2.274(5) . ?
Na1 O2E 2.334(4) . ?
Na1 O2I 2.342(4) . ?
Na1 O2A 2.438(4) . ?
Na1 O1B 2.452(4) . ?
Na1 O1A 2.846(4) . ?
Na2 O1J 2.274(5) . ?
Na2 O2J 2.292(4) . ?
Na2 O2F 2.344(5) . ?
Na2 O2B 2.418(5) . ?
Na2 O1A 2.484(5) . ?
Na2 O1B 2.866(4) . ?
Na2 C2B 3.106(7) . ?
Na2 C7B 3.125(6) . ?
Na3 O1K 2.226(4) . ?
Na3 O2K 2.315(4) . ?
Na3 O2G 2.325(4) . ?
Na3 O1D 2.391(4) . ?
Na3 O2C 2.422(4) . ?
Na3 O1C 2.886(4) . ?
Na4 O1L 2.277(4) . ?
Na4 O2L 2.304(4) . ?
Na4 O2H 2.322(4) . ?
Na4 O2D 2.419(4) . ?
Na4 O1C 2.510(4) . ?
Na4 O1D 2.775(4) . ?
O2A C2A 1.342(6) . ?
C1A C6A 1.394(8) . ?
C1A C2A 1.409(8) . ?
C1A C7A 1.487(8) . ?
C2A C3A 1.408(8) . ?
C3A C4A 1.373(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.397(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.367(9) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O1A 1.231(7) . ?
C7A O3A 1.331(6) . ?
O3A C8A 1.454(8) . ?
C8A C9A 1.481(9) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
O2B C2B 1.330(7) . ?
C1B C6B 1.391(9) . ?
C1B C2B 1.433(9) . ?
C1B C7B 1.467(8) . ?
C2B C3B 1.408(9) . ?
C3B C4B 1.368(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.358(10) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O1B 1.228(7) . ?
C7B O3B 1.336(7) . ?
O3B C8B 1.452(7) . ?
C8B C9B 1.484(9) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
O2C C2C 1.333(7) . ?
C1C C6C 1.379(9) . ?
C1C C2C 1.432(9) . ?
C1C C7C 1.472(8) . ?
C2C C3C 1.398(8) . ?
C3C C4C 1.387(11) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.388(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.361(10) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O1C 1.232(6) . ?
C7C O3C 1.332(7) . ?
O3C C8C 1.462(7) . ?
C8C C9C 1.517(10) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
O2D C2D 1.341(6) . ?
C1D C6D 1.407(8) . ?
C1D C2D 1.413(7) . ?
C1D C7D 1.459(8) . ?
C2D C3D 1.403(7) . ?
C3D C4D 1.366(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.393(8) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.377(8) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D O1D 1.233(6) . ?
C7D O3D 1.331(6) . ?
O3D C8D 1.454(6) . ?
C8D C9D 1.497(8) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
O2E C2E 1.306(7) . ?
C1E C2E 1.406(8) . ?
C1E C6E 1.419(8) . ?
C1E C7E 1.468(8) . ?
C2E C3E 1.422(8) . ?
C3E C4E 1.374(9) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.386(9) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.383(9) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E O1E 1.235(7) . ?
C7E O3E 1.336(7) . ?
O3E C8E 1.457(7) . ?
C8E C9E1 1.42(4) . ?
C8E C9E2 1.61(4) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E1 H9E1 0.9800 . ?
C9E1 H9E2 0.9800 . ?
C9E1 H9E3 0.9800 . ?
C9E2 H9E4 0.9800 . ?
C9E2 H9E5 0.9800 . ?
C9E2 H9E6 0.9800 . ?
O2F C2F 1.312(7) . ?
C1F C2F 1.416(8) . ?
C1F C6F 1.420(8) . ?
C1F C7F2 1.422(17) . ?
C1F C7F1 1.565(18) . ?
C2F C3F 1.406(8) . ?
C3F C4F 1.361(8) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.388(10) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.376(10) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F1 O1F1 1.20(2) . ?
C7F1 O3F1 1.40(2) . ?
O3F1 C8F1 1.50(2) . ?
C8F1 C9F1 1.35(5) . ?
C8F1 H8F1 0.9900 . ?
C8F1 H8F2 0.9900 . ?
C9F1 H9F1 0.9800 . ?
C9F1 H9F2 0.9800 . ?
C9F1 H9F3 0.9800 . ?
C7F2 O1F2 1.24(2) . ?
C7F2 O3F2 1.319(17) . ?
O3F2 C8F2 1.484(16) . ?
C8F2 C9F2 1.56(4) . ?
C8F2 H8F3 0.9900 . ?
C8F2 H8F4 0.9900 . ?
C9F2 H9F4 0.9800 . ?
C9F2 H9F5 0.9800 . ?
C9F2 H9F6 0.9800 . ?
O2G C2G 1.303(6) . ?
C1G C6G 1.413(9) . ?
C1G C2G 1.432(8) . ?
C1G C7G2 1.50(2) . ?
C1G C7G1 1.53(2) . ?
C2G C3G 1.417(8) . ?
C3G C4G 1.350(8) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.381(10) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.375(10) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G1 O1G1 1.23(2) . ?
C7G1 O3G1 1.352(12) . ?
O3G1 C8G1 1.524(13) . ?
C8G1 C9G1 1.465(16) . ?
C8G1 H8G1 0.9900 . ?
C8G1 H8G2 0.9900 . ?
C9G1 H9G1 0.9800 . ?
C9G1 H9G2 0.9800 . ?
C9G1 H9G3 0.9800 . ?
C7G2 O1G2 1.15(2) . ?
C7G2 O3G2 1.368(15) . ?
O3G2 C8G2 1.390(13) . ?
C8G2 C9G2 1.523(17) . ?
C8G2 H8G3 0.9900 . ?
C8G2 H8G4 0.9900 . ?
C9G2 H9G4 0.9800 . ?
C9G2 H9G5 0.9800 . ?
C9G2 H9G6 0.9800 . ?
O2H C2H1 1.306(11) . ?
O2H C2H2 1.358(9) . ?
C1H1 C7H 1.368(13) . ?
C1H1 C2H1 1.3900 . ?
C1H1 C6H1 1.3900 . ?
C2H1 C3H1 1.3900 . ?
C3H1 C4H1 1.3900 . ?
C3H1 H3H1 0.9500 . ?
C4H1 C5H1 1.3900 . ?
C4H1 H4H1 0.9500 . ?
C5H1 C6H1 1.3900 . ?
C5H1 H5H1 0.9500 . ?
C6H1 H6H1 0.9500 . ?
C1H2 C2H2 1.3900 . ?
C1H2 C6H2 1.3900 . ?
C1H2 C7H 1.541(11) . ?
C2H2 C3H2 1.3900 . ?
C3H2 C4H2 1.3900 . ?
C3H2 H3H2 0.9500 . ?
C4H2 C5H2 1.3900 . ?
C4H2 H4H2 0.9500 . ?
C5H2 C6H2 1.3900 . ?
C5H2 H5H2 0.9500 . ?
C6H2 H6H2 0.9500 . ?
C7H O1H 1.225(7) . ?
C7H O3H2 1.351(16) . ?
C7H O3H1 1.39(2) . ?
O3H1 C8H1 1.483(18) . ?
C8H1 C9H1 1.504(19) . ?
C8H1 H8H1 0.9900 . ?
C8H1 H8H2 0.9900 . ?
C9H1 H9H1 0.9800 . ?
C9H1 H9H2 0.9800 . ?
C9H1 H9H3 0.9800 . ?
O3H2 C8H2 1.459(14) . ?
C8H2 C9H2 1.562(15) . ?
C8H2 H8H3 0.9900 . ?
C8H2 H8H4 0.9900 . ?
C9H2 H9H4 0.9800 . ?
C9H2 H9H5 0.9800 . ?
C9H2 H9H6 0.9800 . ?
O2I C2I 1.316(6) . ?
O2I H2I 0.8408 . ?
C1I C6I 1.392(9) . ?
C1I C2I 1.413(8) . ?
C1I C7I 1.478(9) . ?
C2I C3I 1.428(8) . ?
C3I C4I 1.383(9) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.379(10) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.385(10) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
C7I O1I 1.192(7) . ?
C7I O3I 1.347(7) . ?
O3I C8I2 1.440(9) . ?
O3I C8I1 1.447(9) . ?
C8I1 C9I1 1.535(10) . ?
C8I1 H8I1 0.9900 . ?
C8I1 H8I2 0.9900 . ?
C9I1 H9I1 0.9800 . ?
C9I1 H9I2 0.9800 . ?
C9I1 H9I3 0.9800 . ?
C8I2 C9I2 1.521(10) . ?
C8I2 H8I3 0.9900 . ?
C8I2 H8I4 0.9900 . ?
C9I2 H9I4 0.9800 . ?
C9I2 H9I5 0.9800 . ?
C9I2 H9I6 0.9800 . ?
O2J C2J 1.344(6) . ?
C1J C6J 1.404(9) . ?
C1J C2J 1.410(9) . ?
C1J C7J 1.477(9) . ?
C2J C3J 1.396(8) . ?
C3J C4J 1.369(8) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.375(10) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.362(10) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C7J O1J 1.212(8) . ?
C7J O3J1 1.325(18) . ?
C7J O3J2 1.41(2) . ?
O3J1 C8J1 1.439(10) . ?
C8J1 C9J1 1.531(10) . ?
C8J1 H8J1 0.9900 . ?
C8J1 H8J2 0.9900 . ?
C9J1 H9J1 0.9800 . ?
C9J1 H9J2 0.9800 . ?
C9J1 H9J3 0.9800 . ?
O3J2 C8J2 1.460(9) . ?
C8J2 C9J2 1.507(10) . ?
C8J2 H8J3 0.9900 . ?
C8J2 H8J4 0.9900 . ?
C9J2 H9J4 0.9800 . ?
C9J2 H9J5 0.9800 . ?
C9J2 H9J6 0.9800 . ?
O2K C2K 1.355(6) . ?
C1K C2K 1.395(8) . ?
C1K C6K 1.420(8) . ?
C1K C7K 1.478(8) . ?
C2K C3K 1.402(8) . ?
C3K C4K 1.383(8) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.372(9) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.387(9) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C7K O1K 1.218(6) . ?
C7K O3K 1.335(6) . ?
O3K C8K 1.456(7) . ?
C8K C9K 1.491(8) . ?
C8K H8K1 0.9900 . ?
C8K H8K2 0.9900 . ?
C9K H9K1 0.9800 . ?
C9K H9K2 0.9800 . ?
C9K H9K3 0.9800 . ?
O2L C2L 1.316(6) . ?
O2L H2L 0.8396 . ?
C1L C6L 1.400(8) . ?
C1L C2L 1.415(7) . ?
C1L C7L 1.471(8) . ?
C2L C3L 1.410(8) . ?
C3L C4L 1.379(8) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.384(8) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.362(8) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C7L O1L 1.220(6) . ?
C7L O3L 1.347(6) . ?
O3L C8L 1.459(7) . ?
C8L C9L1 1.452(12) . ?
C8L C9L2 1.500(19) . ?
C8L H8L1 0.9900 . ?
C8L H8L2 0.9900 . ?
C9L1 H9L1 0.9800 . ?
C9L1 H9L2 0.9800 . ?
C9L1 H9L3 0.9800 . ?
C9L2 H9L4 0.9800 . ?
C9L2 H9L5 0.9800 . ?
C9L2 H9L6 0.9800 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M C7M 1.553(16) . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M H4M 0.9500 . ?
C5M C6M 1.3900 . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C7M H7M1 0.9800 . ?
C7M H7M2 0.9800 . ?
C7M H7M3 0.9800 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C1N C7N 1.520(10) . ?
C2N C3N 1.3900 . ?
C2N H2N 0.9500 . ?
C3N C4N 1.3900 . ?
C3N H3N 0.9500 . ?
C4N C5N 1.3900 . ?
C4N H4N 0.9500 . ?
C5N C6N 1.3900 . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C7N H7N1 0.9800 . ?
C7N H7N2 0.9800 . ?
C7N H7N3 0.9800 . ?
C1O C2O 1.3900 . ?
C1O C6O 1.3900 . ?
C1O C7O 1.511(10) . ?
C2O C3O 1.3900 . ?
C2O H2O 0.9500 . ?
C3O C4O 1.3900 . ?
C3O H3O 0.9500 . ?
C4O C5O 1.3900 . ?
C4O H4O 0.9500 . ?
C5O C6O 1.3900 . ?
C5O H5O 0.9500 . ?
C6O H6O 0.9500 . ?
C7O H7O1 0.9800 . ?
C7O H7O2 0.9800 . ?
C7O H7O3 0.9800 . ?

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
O2D Ca1 O2B 114.68(14) . . ?
O2D Ca1 O2A 75.59(12) . . ?
O2B Ca1 O2A 146.45(14) . . ?
O2D Ca1 O2C 146.09(13) . . ?
O2B Ca1 O2C 74.89(15) . . ?
O2A Ca1 O2C 115.38(14) . . ?
O2D Ca1 O1A 134.91(13) . . ?
O2B Ca1 O1A 83.16(14) . . ?
O2A Ca1 O1A 69.60(13) . . ?
O2C Ca1 O1A 76.73(13) . . ?
O2D Ca1 O1D 69.26(12) . . ?
O2B Ca1 O1D 77.25(13) . . ?
O2A Ca1 O1D 133.95(13) . . ?
O2C Ca1 O1D 82.47(13) . . ?
O1A Ca1 O1D 154.50(13) . . ?
O2D Ca1 O1C 84.25(13) . . ?
O2B Ca1 O1C 133.69(13) . . ?
O2A Ca1 O1C 77.12(13) . . ?
O2C Ca1 O1C 68.57(13) . . ?
O1A Ca1 O1C 113.87(13) . . ?
O1D Ca1 O1C 70.76(12) . . ?
O2D Ca1 O1B 77.99(12) . . ?
O2B Ca1 O1B 68.76(14) . . ?
O2A Ca1 O1B 83.56(13) . . ?
O2C Ca1 O1B 133.11(13) . . ?
O1A Ca1 O1B 70.57(13) . . ?
O1D Ca1 O1B 115.91(13) . . ?
O1C Ca1 O1B 156.48(13) . . ?
O2E Ca2 O2H 171.69(14) . . ?
O2E Ca2 O1E 74.26(14) . . ?
O2H Ca2 O1E 99.76(14) . . ?
O2E Ca2 O2A 84.11(14) . . ?
O2H Ca2 O2A 102.65(13) . . ?
O1E Ca2 O2A 156.43(14) . . ?
O2E Ca2 O1H 100.31(15) . . ?
O2H Ca2 O1H 73.59(14) . . ?
O1E Ca2 O1H 89.87(14) . . ?
O2A Ca2 O1H 103.34(14) . . ?
O2E Ca2 O2D 102.42(14) . . ?
O2H Ca2 O2D 84.19(13) . . ?
O1E Ca2 O2D 100.36(13) . . ?
O2A Ca2 O2D 74.92(12) . . ?
O1H Ca2 O2D 156.86(14) . . ?
O1F2 Ca3 O2F 76.7(4) . . ?
O1G1 Ca3 O2F 86.6(4) . . ?
O1F2 Ca3 O2G 89.3(4) . . ?
O1G1 Ca3 O2G 79.0(4) . . ?
O2F Ca3 O2G 163.53(15) . . ?
O1F2 Ca3 O2C 113.4(4) . . ?
O1G1 Ca3 O2C 165.3(5) . . ?
O2F Ca3 O2C 105.85(16) . . ?
O2G Ca3 O2C 87.55(15) . . ?
O1F2 Ca3 O2B 163.4(4) . . ?
O1G1 Ca3 O2B 112.6(5) . . ?
O2F Ca3 O2B 87.96(16) . . ?
O2G Ca3 O2B 104.79(15) . . ?
O2C Ca3 O2B 76.40(15) . . ?
O1G1 Ca3 O1F1 79.4(5) . . ?
O2F Ca3 O1F1 73.2(3) . . ?
O2G Ca3 O1F1 96.2(4) . . ?
O2C Ca3 O1F1 96.4(3) . . ?
O2B Ca3 O1F1 157.3(4) . . ?
O1F2 Ca3 O1G2 78.2(5) . . ?
O2F Ca3 O1G2 97.9(4) . . ?
O2G Ca3 O1G2 70.3(4) . . ?
O2C Ca3 O1G2 155.3(3) . . ?
O2B Ca3 O1G2 98.2(3) . . ?
O1I Na1 O2E 96.76(18) . . ?
O1I Na1 O2I 71.55(17) . . ?
O2E Na1 O2I 142.90(17) . . ?
O1I Na1 O2A 96.56(17) . . ?
O2E Na1 O2A 81.62(15) . . ?
O2I Na1 O2A 133.59(15) . . ?
O1I Na1 O1B 167.71(18) . . ?
O2E Na1 O1B 95.49(15) . . ?
O2I Na1 O1B 98.97(16) . . ?
O2A Na1 O1B 84.30(14) . . ?
O1I Na1 O1A 103.36(18) . . ?
O2E Na1 O1A 140.65(15) . . ?
O2I Na1 O1A 76.18(14) . . ?
O2A Na1 O1A 62.91(12) . . ?
O1B Na1 O1A 66.07(13) . . ?
O1J Na2 O2J 73.98(16) . . ?
O1J Na2 O2F 95.71(18) . . ?
O2J Na2 O2F 137.80(18) . . ?
O1J Na2 O2B 96.25(18) . . ?
O2J Na2 O2B 136.84(17) . . ?
O2F Na2 O2B 84.14(16) . . ?
O1J Na2 O1A 167.30(18) . . ?
O2J Na2 O1A 98.42(16) . . ?
O2F Na2 O1A 96.68(17) . . ?
O2B Na2 O1A 82.28(15) . . ?
O1J Na2 O1B 102.68(17) . . ?
O2J Na2 O1B 78.24(14) . . ?
O2F Na2 O1B 143.38(16) . . ?
O2B Na2 O1B 62.76(13) . . ?
O1A Na2 O1B 65.37(13) . . ?
O1K Na3 O2K 74.19(15) . . ?
O1K Na3 O2G 93.53(16) . . ?
O2K Na3 O2G 140.12(17) . . ?
O1K Na3 O1D 168.31(17) . . ?
O2K Na3 O1D 97.42(15) . . ?
O2G Na3 O1D 98.09(15) . . ?
O1K Na3 O2C 95.60(16) . . ?
O2K Na3 O2C 133.93(16) . . ?
O2G Na3 O2C 84.12(15) . . ?
O1D Na3 O2C 84.33(15) . . ?
O1K Na3 O1C 102.96(15) . . ?
O2K Na3 O1C 76.15(14) . . ?
O2G Na3 O1C 143.57(15) . . ?
O1D Na3 O1C 66.62(13) . . ?
O2C Na3 O1C 62.33(13) . . ?
O1L Na4 O2L 73.66(16) . . ?
O1L Na4 O2H 94.05(16) . . ?
O2L Na4 O2H 137.23(17) . . ?
O1L Na4 O2D 96.23(15) . . ?
O2L Na4 O2D 138.26(16) . . ?
O2H Na4 O2D 82.75(14) . . ?
O1L Na4 O1C 173.23(17) . . ?
O2L Na4 O1C 101.99(15) . . ?
O2H Na4 O1C 92.63(14) . . ?
O2D Na4 O1C 83.56(13) . . ?
O1L Na4 O1D 106.74(15) . . ?
O2L Na4 O1D 79.95(14) . . ?
O2H Na4 O1D 142.06(15) . . ?
O2D Na4 O1D 64.07(12) . . ?
O1C Na4 O1D 67.06(13) . . ?
C2A O2A Ca2 127.2(3) . . ?
C2A O2A Ca1 118.5(3) . . ?
Ca2 O2A Ca1 104.63(14) . . ?
C2A O2A Na1 109.4(3) . . ?
Ca2 O2A Na1 93.86(14) . . ?
Ca1 O2A Na1 96.14(14) . . ?
C6A C1A C2A 120.1(6) . . ?
C6A C1A C7A 118.5(5) . . ?
C2A C1A C7A 121.1(5) . . ?
O2A C2A C3A 120.0(5) . . ?
O2A C2A C1A 122.7(5) . . ?
C3A C2A C1A 117.3(5) . . ?
C4A C3A C2A 121.3(6) . . ?
C4A C3A H3A 119.3 . . ?
C2A C3A H3A 119.3 . . ?
C3A C4A C5A 120.9(6) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 118.5(6) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
C5A C6A C1A 121.8(6) . . ?
C5A C6A H6A 119.1 . . ?
C1A C6A H6A 119.1 . . ?
O1A C7A O3A 122.0(6) . . ?
O1A C7A C1A 125.7(5) . . ?
O3A C7A C1A 112.2(5) . . ?
C7A O1A Na2 139.9(4) . . ?
C7A O1A Ca1 126.2(4) . . ?
Na2 O1A Ca1 92.92(16) . . ?
C7A O1A Na1 92.9(3) . . ?
Na2 O1A Na1 100.41(15) . . ?
Ca1 O1A Na1 84.11(12) . . ?
C7A O3A C8A 117.0(5) . . ?
O3A C8A C9A 106.3(6) . . ?
O3A C8A H8A1 110.5 . . ?
C9A C8A H8A1 110.5 . . ?
O3A C8A H8A2 110.5 . . ?
C9A C8A H8A2 110.5 . . ?
H8A1 C8A H8A2 108.7 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C2B O2B Ca3 126.3(4) . . ?
C2B O2B Ca1 120.8(3) . . ?
Ca3 O2B Ca1 104.45(18) . . ?
C2B O2B Na2 108.4(3) . . ?
Ca3 O2B Na2 91.28(16) . . ?
Ca1 O2B Na2 97.67(16) . . ?
C6B C1B C2B 119.2(6) . . ?
C6B C1B C7B 119.9(6) . . ?
C2B C1B C7B 120.9(6) . . ?
O2B C2B C3B 121.0(6) . . ?
O2B C2B C1B 121.8(5) . . ?
C3B C2B C1B 117.2(7) . . ?
C4B C3B C2B 121.1(8) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 121.3(8) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C6B C5B C4B 118.8(8) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
C5B C6B C1B 122.3(8) . . ?
C5B C6B H6B 118.9 . . ?
C1B C6B H6B 118.9 . . ?
O1B C7B O3B 122.3(5) . . ?
O1B C7B C1B 126.4(5) . . ?
O3B C7B C1B 111.2(5) . . ?
C7B O1B Na1 141.8(4) . . ?
C7B O1B Ca1 126.1(3) . . ?
Na1 O1B Ca1 91.63(14) . . ?
C7B O1B Na2 90.3(3) . . ?
Na1 O1B Na2 100.63(14) . . ?
Ca1 O1B Na2 83.34(12) . . ?
C7B O3B C8B 118.2(5) . . ?
O3B C8B C9B 106.9(6) . . ?
O3B C8B H8B1 110.3 . . ?
C9B C8B H8B1 110.3 . . ?
O3B C8B H8B2 110.3 . . ?
C9B C8B H8B2 110.3 . . ?
H8B1 C8B H8B2 108.6 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C2C O2C Ca3 126.6(4) . . ?
C2C O2C Ca1 119.8(3) . . ?
Ca3 O2C Ca1 104.25(17) . . ?
C2C O2C Na3 110.8(3) . . ?
Ca3 O2C Na3 91.24(16) . . ?
Ca1 O2C Na3 96.19(15) . . ?
C6C C1C C2C 121.2(6) . . ?
C6C C1C C7C 119.0(6) . . ?
C2C C1C C7C 119.7(5) . . ?
O2C C2C C3C 120.7(7) . . ?
O2C C2C C1C 123.3(5) . . ?
C3C C2C C1C 116.0(7) . . ?
C4C C3C C2C 121.5(8) . . ?
C4C C3C H3C 119.2 . . ?
C2C C3C H3C 119.2 . . ?
C3C C4C C5C 120.7(7) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 119.3(8) . . ?
C6C C5C H5C 120.3 . . ?
C4C C5C H5C 120.3 . . ?
C5C C6C C1C 121.1(8) . . ?
C5C C6C H6C 119.4 . . ?
C1C C6C H6C 119.4 . . ?
O1C C7C O3C 121.8(5) . . ?
O1C C7C C1C 126.7(6) . . ?
O3C C7C C1C 111.5(5) . . ?
C7C O1C Na4 143.5(4) . . ?
C7C O1C Ca1 126.2(3) . . ?
Na4 O1C Ca1 90.03(13) . . ?
C7C O1C Na3 93.1(3) . . ?
Na4 O1C Na3 96.58(13) . . ?
Ca1 O1C Na3 82.18(12) . . ?
C7C O3C C8C 117.9(5) . . ?
O3C C8C C9C 103.6(6) . . ?
O3C C8C H8C1 111.0 . . ?
C9C C8C H8C1 111.0 . . ?
O3C C8C H8C2 111.0 . . ?
C9C C8C H8C2 111.0 . . ?
H8C1 C8C H8C2 109.0 . . ?
C8C C9C H9C1 109.5 . . ?
C8C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C8C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C2D O2D Ca1 118.1(3) . . ?
C2D O2D Ca2 128.2(3) . . ?
Ca1 O2D Ca2 104.85(13) . . ?
C2D O2D Na4 107.8(3) . . ?
Ca1 O2D Na4 96.86(13) . . ?
Ca2 O2D Na4 93.36(13) . . ?
C6D C1D C2D 119.2(5) . . ?
C6D C1D C7D 118.7(5) . . ?
C2D C1D C7D 122.1(5) . . ?
O2D C2D C3D 119.5(5) . . ?
O2D C2D C1D 122.6(5) . . ?
C3D C2D C1D 117.9(5) . . ?
C4D C3D C2D 121.8(5) . . ?
C4D C3D H3D 119.1 . . ?
C2D C3D H3D 119.1 . . ?
C3D C4D C5D 120.4(6) . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D H4D 119.8 . . ?
C6D C5D C4D 119.2(6) . . ?
C6D C5D H5D 120.4 . . ?
C4D C5D H5D 120.4 . . ?
C5D C6D C1D 121.3(6) . . ?
C5D C6D H6D 119.4 . . ?
C1D C6D H6D 119.4 . . ?
O1D C7D O3D 121.3(5) . . ?
O1D C7D C1D 124.7(5) . . ?
O3D C7D C1D 114.0(5) . . ?
C7D O1D Na3 139.2(3) . . ?
C7D O1D Ca1 126.0(3) . . ?
Na3 O1D Ca1 93.47(14) . . ?
C7D O1D Na4 92.1(3) . . ?
Na3 O1D Na4 102.50(15) . . ?
Ca1 O1D Na4 84.74(12) . . ?
C7D O3D C8D 118.1(4) . . ?
O3D C8D C9D 107.2(5) . . ?
O3D C8D H8D1 110.3 . . ?
C9D C8D H8D1 110.3 . . ?
Na3 C8D H8D1 61.1 . . ?
O3D C8D H8D2 110.3 . . ?
C9D C8D H8D2 110.3 . . ?
Na3 C8D H8D2 53.1 . . ?
H8D1 C8D H8D2 108.5 . . ?
C8D C9D H9D1 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C8D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C2E O2E Ca2 135.5(4) . . ?
C2E O2E Na1 125.0(4) . . ?
Ca2 O2E Na1 99.31(16) . . ?
C2E C1E C6E 120.3(6) . . ?
C2E C1E C7E 121.3(5) . . ?
C6E C1E C7E 118.4(5) . . ?
O2E C2E C1E 125.0(5) . . ?
O2E C2E C3E 118.5(6) . . ?
C1E C2E C3E 116.4(6) . . ?
C4E C3E C2E 122.4(6) . . ?
C4E C3E H3E 118.8 . . ?
C2E C3E H3E 118.8 . . ?
C3E C4E C5E 120.8(6) . . ?
C3E C4E H4E 119.6 . . ?
C5E C4E H4E 119.6 . . ?
C6E C5E C4E 118.8(6) . . ?
C6E C5E H5E 120.6 . . ?
C4E C5E H5E 120.6 . . ?
C5E C6E C1E 121.2(6) . . ?
C5E C6E H6E 119.4 . . ?
C1E C6E H6E 119.4 . . ?
O1E C7E O3E 120.5(6) . . ?
O1E C7E C1E 125.0(6) . . ?
O3E C7E C1E 114.6(5) . . ?
C7E O1E Ca2 136.2(4) . . ?
C7E O3E C8E 116.0(5) . . ?
C9E1 C8E O3E 104.5(13) . . ?
O3E C8E C9E2 110.1(12) . . ?
C9E1 C8E H8E1 110.9 . . ?
O3E C8E H8E1 110.9 . . ?
C9E1 C8E H8E2 110.9 . . ?
O3E C8E H8E2 110.9 . . ?
H8E1 C8E H8E2 108.9 . . ?
C8E C9E1 H9E1 109.5 . . ?
C8E C9E1 H9E2 109.5 . . ?
H9E1 C9E1 H9E2 109.5 . . ?
C8E C9E1 H9E3 109.5 . . ?
H9E1 C9E1 H9E3 109.5 . . ?
H9E2 C9E1 H9E3 109.5 . . ?
C8E C9E2 H9E4 109.5 . . ?
C8E C9E2 H9E5 109.5 . . ?
H9E4 C9E2 H9E5 109.5 . . ?
C8E C9E2 H9E6 109.5 . . ?
H9E4 C9E2 H9E6 109.5 . . ?
H9E5 C9E2 H9E6 109.5 . . ?
C2F O2F Ca3 129.6(4) . . ?
C2F O2F Na2 129.3(4) . . ?
Ca3 O2F Na2 95.34(17) . . ?
C2F C1F C6F 120.5(6) . . ?
C2F C1F C7F2 121.2(8) . . ?
C6F C1F C7F2 115.7(8) . . ?
C2F C1F C7F1 120.1(9) . . ?
C6F C1F C7F1 117.6(9) . . ?
O2F C2F C3F 118.9(6) . . ?
O2F C2F C1F 123.7(5) . . ?
C3F C2F C1F 117.4(5) . . ?
C4F C3F C2F 121.0(6) . . ?
C4F C3F H3F 119.5 . . ?
C2F C3F H3F 119.5 . . ?
C3F C4F C5F 122.1(7) . . ?
C3F C4F H4F 119.0 . . ?
C5F C4F H4F 119.0 . . ?
C6F C5F C4F 119.3(7) . . ?
C6F C5F H5F 120.4 . . ?
C4F C5F H5F 120.4 . . ?
C5F C6F C1F 119.8(7) . . ?
C5F C6F H6F 120.1 . . ?
C1F C6F H6F 120.1 . . ?
O1F1 C7F1 O3F1 120.1(15) . . ?
O1F1 C7F1 C1F 125.3(16) . . ?
O3F1 C7F1 C1F 114.1(14) . . ?
C7F1 O1F1 Ca3 126.0(12) . . ?
C7F1 O3F1 C8F1 115.5(15) . . ?
C9F1 C8F1 O3F1 114(3) . . ?
C9F1 C8F1 H8F1 108.7 . . ?
O3F1 C8F1 H8F1 108.7 . . ?
C9F1 C8F1 H8F2 108.7 . . ?
O3F1 C8F1 H8F2 108.7 . . ?
H8F1 C8F1 H8F2 107.6 . . ?
C8F1 C9F1 H9F1 109.5 . . ?
C8F1 C9F1 H9F2 109.5 . . ?
H9F1 C9F1 H9F2 109.5 . . ?
C8F1 C9F1 H9F3 109.5 . . ?
H9F1 C9F1 H9F3 109.5 . . ?
H9F2 C9F1 H9F3 109.5 . . ?
O1F2 C7F2 O3F2 118.7(15) . . ?
O1F2 C7F2 C1F 126.4(14) . . ?
O3F2 C7F2 C1F 114.6(12) . . ?
C7F2 O3F2 C8F2 118.7(11) . . ?
O3F2 C8F2 C9F2 109.7(16) . . ?
O3F2 C8F2 H8F3 109.7 . . ?
C9F2 C8F2 H8F3 109.7 . . ?
O3F2 C8F2 H8F4 109.7 . . ?
C9F2 C8F2 H8F4 109.7 . . ?
H8F3 C8F2 H8F4 108.2 . . ?
C8F2 C9F2 H9F4 109.5 . . ?
C8F2 C9F2 H9F5 109.5 . . ?
H9F4 C9F2 H9F5 109.5 . . ?
C8F2 C9F2 H9F6 109.5 . . ?
H9F4 C9F2 H9F6 109.5 . . ?
H9F5 C9F2 H9F6 109.5 . . ?
C2G O2G Ca3 128.9(4) . . ?
C2G O2G Na3 128.7(4) . . ?
Ca3 O2G Na3 95.58(16) . . ?
C6G C1G C2G 119.6(6) . . ?
C6G C1G C7G2 119.8(9) . . ?
C2G C1G C7G2 119.2(8) . . ?
C6G C1G C7G1 118.9(8) . . ?
C2G C1G C7G1 118.9(8) . . ?
O2G C2G C3G 119.9(5) . . ?
O2G C2G C1G 124.2(6) . . ?
C3G C2G C1G 115.8(5) . . ?
C4G C3G C2G 123.2(6) . . ?
C4G C3G H3G 118.4 . . ?
C2G C3G H3G 118.4 . . ?
C3G C4G C5G 120.8(7) . . ?
C3G C4G H4G 119.6 . . ?
C5G C4G H4G 119.6 . . ?
C6G C5G C4G 119.4(6) . . ?
C6G C5G H5G 120.3 . . ?
C4G C5G H5G 120.3 . . ?
C5G C6G C1G 121.2(7) . . ?
C5G C6G H6G 119.4 . . ?
C1G C6G H6G 119.4 . . ?
O1G1 C7G1 O3G1 114.9(17) . . ?
O1G1 C7G1 C1G 128.1(12) . . ?
O3G1 C7G1 C1G 116.9(14) . . ?
C7G1 O1G1 Ca3 129.9(12) . . ?
C7G1 O3G1 C8G1 121.7(13) . . ?
C9G1 C8G1 O3G1 106.1(13) . . ?
C9G1 C8G1 H8G1 110.5 . . ?
O3G1 C8G1 H8G1 110.5 . . ?
C9G1 C8G1 H8G2 110.5 . . ?
O3G1 C8G1 H8G2 110.5 . . ?
H8G1 C8G1 H8G2 108.7 . . ?
C8G1 C9G1 H9G1 109.5 . . ?
C8G1 C9G1 H9G2 109.5 . . ?
H9G1 C9G1 H9G2 109.5 . . ?
C8G1 C9G1 H9G3 109.5 . . ?
H9G1 C9G1 H9G3 109.5 . . ?
H9G2 C9G1 H9G3 109.5 . . ?
O1G2 C7G2 O3G2 122.6(19) . . ?
O1G2 C7G2 C1G 125.5(15) . . ?
O3G2 C7G2 C1G 111.5(16) . . ?
C7G2 O1G2 Ca3 127.9(13) . . ?
C7G2 O3G2 C8G2 114.9(13) . . ?
O3G2 C8G2 C9G2 117.2(14) . . ?
O3G2 C8G2 H8G3 108.0 . . ?
C9G2 C8G2 H8G3 108.0 . . ?
O3G2 C8G2 H8G4 108.0 . . ?
C9G2 C8G2 H8G4 108.0 . . ?
H8G3 C8G2 H8G4 107.2 . . ?
C8G2 C9G2 H9G4 109.5 . . ?
C8G2 C9G2 H9G5 109.5 . . ?
H9G4 C9G2 H9G5 109.5 . . ?
C8G2 C9G2 H9G6 109.5 . . ?
H9G4 C9G2 H9G6 109.5 . . ?
H9G5 C9G2 H9G6 109.5 . . ?
C2H1 O2H Ca2 132.7(8) . . ?
C2H2 O2H Ca2 139.4(6) . . ?
C2H1 O2H Na4 127.4(8) . . ?
C2H2 O2H Na4 121.4(6) . . ?
Ca2 O2H Na4 99.01(15) . . ?
C7H C1H1 C2H1 125.3(10) . . ?
C7H C1H1 C6H1 114.1(10) . . ?
C2H1 C1H1 C6H1 120.0 . . ?
O2H C2H1 C1H1 123.5(11) . . ?
O2H C2H1 C3H1 116.5(10) . . ?
C1H1 C2H1 C3H1 120.0 . . ?
C2H1 C3H1 C4H1 120.0 . . ?
C2H1 C3H1 H3H1 120.0 . . ?
C4H1 C3H1 H3H1 120.0 . . ?
C5H1 C4H1 C3H1 120.0 . . ?
C5H1 C4H1 H4H1 120.0 . . ?
C3H1 C4H1 H4H1 120.0 . . ?
C6H1 C5H1 C4H1 120.0 . . ?
C6H1 C5H1 H5H1 120.0 . . ?
C4H1 C5H1 H5H1 120.0 . . ?
C5H1 C6H1 C1H1 120.0 . . ?
C5H1 C6H1 H6H1 120.0 . . ?
C1H1 C6H1 H6H1 120.0 . . ?
C2H2 C1H2 C6H2 120.0 . . ?
C2H2 C1H2 C7H 121.2(7) . . ?
C6H2 C1H2 C7H 118.8(7) . . ?
O2H C2H2 C1H2 121.6(8) . . ?
O2H C2H2 C3H2 118.0(8) . . ?
C1H2 C2H2 C3H2 120.0 . . ?
C4H2 C3H2 C2H2 120.0 . . ?
C4H2 C3H2 H3H2 120.0 . . ?
C2H2 C3H2 H3H2 120.0 . . ?
C3H2 C4H2 C5H2 120.0 . . ?
C3H2 C4H2 H4H2 120.0 . . ?
C5H2 C4H2 H4H2 120.0 . . ?
C4H2 C5H2 C6H2 120.0 . . ?
C4H2 C5H2 H5H2 120.0 . . ?
C6H2 C5H2 H5H2 120.0 . . ?
C5H2 C6H2 C1H2 120.0 . . ?
C5H2 C6H2 H6H2 120.0 . . ?
C1H2 C6H2 H6H2 120.0 . . ?
O1H C7H O3H2 124.4(8) . . ?
O1H C7H C1H1 125.5(9) . . ?
O1H C7H O3H1 111.4(12) . . ?
C1H1 C7H O3H1 120.9(13) . . ?
O1H C7H C1H2 127.8(7) . . ?
O3H2 C7H C1H2 107.1(9) . . ?
C7H O1H Ca2 134.1(4) . . ?
C7H O3H1 C8H1 126(2) . . ?
O3H1 C8H1 C9H1 89(2) . . ?
O3H1 C8H1 H8H1 113.8 . . ?
C9H1 C8H1 H8H1 113.8 . . ?
O3H1 C8H1 H8H2 113.8 . . ?
C9H1 C8H1 H8H2 113.8 . . ?
H8H1 C8H1 H8H2 111.0 . . ?
C8H1 C9H1 H9H1 109.5 . . ?
C8H1 C9H1 H9H2 109.5 . . ?
H9H1 C9H1 H9H2 109.5 . . ?
C8H1 C9H1 H9H3 109.5 . . ?
H9H1 C9H1 H9H3 109.5 . . ?
H9H2 C9H1 H9H3 109.5 . . ?
C7H O3H2 C8H2 113.2(11) . . ?
O3H2 C8H2 C9H2 103.7(12) . . ?
O3H2 C8H2 H8H3 111.0 . . ?
C9H2 C8H2 H8H3 111.0 . . ?
O3H2 C8H2 H8H4 111.0 . . ?
C9H2 C8H2 H8H4 111.0 . . ?
H8H3 C8H2 H8H4 109.0 . . ?
C8H2 C9H2 H9H4 109.5 . . ?
C8H2 C9H2 H9H5 109.5 . . ?
H9H4 C9H2 H9H5 109.5 . . ?
C8H2 C9H2 H9H6 109.5 . . ?
H9H4 C9H2 H9H6 109.5 . . ?
H9H5 C9H2 H9H6 109.5 . . ?
C2I O2I Na1 137.4(4) . . ?
C2I O2I H2I 116.4 . . ?
Na1 O2I H2I 104.5 . . ?
C6I C1I C2I 120.1(6) . . ?
C6I C1I C7I 120.9(6) . . ?
C2I C1I C7I 119.0(5) . . ?
O2I C2I C1I 122.9(5) . . ?
O2I C2I C3I 120.6(6) . . ?
C1I C2I C3I 116.4(6) . . ?
C4I C3I C2I 121.9(6) . . ?
C4I C3I H3I 119.1 . . ?
C2I C3I H3I 119.1 . . ?
C5I C4I C3I 120.7(7) . . ?
C5I C4I H4I 119.7 . . ?
C3I C4I H4I 119.7 . . ?
C4I C5I C6I 118.6(7) . . ?
C4I C5I H5I 120.7 . . ?
C6I C5I H5I 120.7 . . ?
C5I C6I C1I 122.3(7) . . ?
C5I C6I H6I 118.9 . . ?
C1I C6I H6I 118.9 . . ?
O1I C7I O3I 120.6(6) . . ?
O1I C7I C1I 127.6(6) . . ?
O3I C7I C1I 111.8(6) . . ?
C7I O1I Na1 138.4(5) . . ?
C7I O3I C8I2 122.9(11) . . ?
C7I O3I C8I1 107.8(9) . . ?
O3I C8I1 C9I1 104.9(13) . . ?
O3I C8I1 H8I1 110.8 . . ?
C9I1 C8I1 H8I1 110.8 . . ?
O3I C8I1 H8I2 110.8 . . ?
C9I1 C8I1 H8I2 110.8 . . ?
H8I1 C8I1 H8I2 108.9 . . ?
C8I1 C9I1 H9I1 109.5 . . ?
C8I1 C9I1 H9I2 109.5 . . ?
H9I1 C9I1 H9I2 109.5 . . ?
C8I1 C9I1 H9I3 109.5 . . ?
H9I1 C9I1 H9I3 109.5 . . ?
H9I2 C9I1 H9I3 109.5 . . ?
O3I C8I2 C9I2 102.9(13) . . ?
O3I C8I2 H8I3 111.2 . . ?
C9I2 C8I2 H8I3 111.2 . . ?
O3I C8I2 H8I4 111.2 . . ?
C9I2 C8I2 H8I4 111.2 . . ?
H8I3 C8I2 H8I4 109.1 . . ?
C8I2 C9I2 H9I4 109.5 . . ?
C8I2 C9I2 H9I5 109.5 . . ?
H9I4 C9I2 H9I5 109.5 . . ?
C8I2 C9I2 H9I6 109.5 . . ?
H9I4 C9I2 H9I6 109.5 . . ?
H9I5 C9I2 H9I6 109.5 . . ?
C2J O2J Na2 137.2(4) . . ?
C6J C1J C2J 118.6(6) . . ?
C6J C1J C7J 118.9(6) . . ?
C2J C1J C7J 122.4(6) . . ?
O2J C2J C3J 120.6(6) . . ?
O2J C2J C1J 121.4(5) . . ?
C3J C2J C1J 118.0(5) . . ?
C4J C3J C2J 121.5(6) . . ?
C4J C3J H3J 119.3 . . ?
C2J C3J H3J 119.3 . . ?
C3J C4J C5J 120.9(7) . . ?
C3J C4J H4J 119.5 . . ?
C5J C4J H4J 119.5 . . ?
C6J C5J C4J 118.9(7) . . ?
C6J C5J H5J 120.5 . . ?
C4J C5J H5J 120.5 . . ?
C5J C6J C1J 122.1(7) . . ?
C5J C6J H6J 118.9 . . ?
C1J C6J H6J 118.9 . . ?
O1J C7J O3J1 121.5(8) . . ?
O1J C7J O3J2 113.5(9) . . ?
O1J C7J C1J 126.0(7) . . ?
O3J1 C7J C1J 111.8(8) . . ?
O3J2 C7J C1J 116.4(10) . . ?
C7J O1J Na2 138.0(5) . . ?
C7J O3J1 C8J1 115.0(13) . . ?
O3J1 C8J1 C9J1 122.0(14) . . ?
O3J1 C8J1 H8J1 106.8 . . ?
C9J1 C8J1 H8J1 106.8 . . ?
O3J1 C8J1 H8J2 106.8 . . ?
C9J1 C8J1 H8J2 106.8 . . ?
H8J1 C8J1 H8J2 106.7 . . ?
C8J1 C9J1 H9J1 109.5 . . ?
C8J1 C9J1 H9J2 109.5 . . ?
H9J1 C9J1 H9J2 109.5 . . ?
C8J1 C9J1 H9J3 109.5 . . ?
H9J1 C9J1 H9J3 109.5 . . ?
H9J2 C9J1 H9J3 109.5 . . ?
C7J O3J2 C8J2 124.8(17) . . ?
O3J2 C8J2 C9J2 81.6(14) . . ?
O3J2 C8J2 H8J3 115.0 . . ?
C9J2 C8J2 H8J3 115.0 . . ?
O3J2 C8J2 H8J4 115.0 . . ?
C9J2 C8J2 H8J4 115.0 . . ?
H8J3 C8J2 H8J4 112.1 . . ?
C8J2 C9J2 H9J4 109.5 . . ?
C8J2 C9J2 H9J5 109.5 . . ?
H9J4 C9J2 H9J5 109.5 . . ?
C8J2 C9J2 H9J6 109.5 . . ?
H9J4 C9J2 H9J6 109.5 . . ?
H9J5 C9J2 H9J6 109.5 . . ?
C2K O2K Na3 134.8(3) . . ?
C2K C1K C6K 118.5(5) . . ?
C2K C1K C7K 122.2(5) . . ?
C6K C1K C7K 119.3(5) . . ?
O2K C2K C1K 122.1(5) . . ?
O2K C2K C3K 118.1(5) . . ?
C1K C2K C3K 119.7(5) . . ?
C4K C3K C2K 119.7(6) . . ?
C4K C3K H3K 120.2 . . ?
C2K C3K H3K 120.2 . . ?
C5K C4K C3K 122.3(6) . . ?
C5K C4K H4K 118.9 . . ?
C3K C4K H4K 118.9 . . ?
C4K C5K C6K 118.2(6) . . ?
C4K C5K H5K 120.9 . . ?
C6K C5K H5K 120.9 . . ?
C5K C6K C1K 121.5(6) . . ?
C5K C6K H6K 119.3 . . ?
C1K C6K H6K 119.3 . . ?
O1K C7K O3K 121.0(5) . . ?
O1K C7K C1K 125.0(5) . . ?
O3K C7K C1K 113.9(5) . . ?
C7K O1K Na3 136.1(4) . . ?
C7K O3K C8K 115.8(4) . . ?
O3K C8K C9K 109.0(5) . . ?
O3K C8K H8K1 109.9 . . ?
C9K C8K H8K1 109.9 . . ?
O3K C8K H8K2 109.9 . . ?
C9K C8K H8K2 109.9 . . ?
H8K1 C8K H8K2 108.3 . . ?
C8K C9K H9K1 109.5 . . ?
C8K C9K H9K2 109.5 . . ?
H9K1 C9K H9K2 109.5 . . ?
C8K C9K H9K3 109.5 . . ?
H9K1 C9K H9K3 109.5 . . ?
H9K2 C9K H9K3 109.5 . . ?
C2L O2L Na4 137.5(4) . . ?
C2L O2L H2L 108.8 . . ?
Na4 O2L H2L 111.9 . . ?
C6L C1L C2L 119.1(5) . . ?
C6L C1L C7L 119.9(5) . . ?
C2L C1L C7L 121.0(5) . . ?
O2L C2L C3L 120.3(5) . . ?
O2L C2L C1L 122.0(5) . . ?
C3L C2L C1L 117.7(5) . . ?
C4L C3L C2L 121.1(5) . . ?
C4L C3L H3L 119.4 . . ?
C2L C3L H3L 119.4 . . ?
C3L C4L C5L 120.7(6) . . ?
C3L C4L H4L 119.6 . . ?
C5L C4L H4L 119.6 . . ?
C6L C5L C4L 119.1(6) . . ?
C6L C5L H5L 120.4 . . ?
C4L C5L H5L 120.4 . . ?
C5L C6L C1L 122.2(6) . . ?
C5L C6L H6L 118.9 . . ?
C1L C6L H6L 118.9 . . ?
O1L C7L O3L 120.6(5) . . ?
O1L C7L C1L 127.0(5) . . ?
O3L C7L C1L 112.4(5) . . ?
C7L O1L Na4 137.0(4) . . ?
C7L O3L C8L 116.6(5) . . ?
C9L1 C8L O3L 112.2(6) . . ?
O3L C8L C9L2 112(2) . . ?
C9L1 C8L H8L1 109.2 . . ?
O3L C8L H8L1 109.2 . . ?
C9L1 C8L H8L2 109.2 . . ?
O3L C8L H8L2 109.2 . . ?
H8L1 C8L H8L2 107.9 . . ?
C8L C9L1 H9L1 109.5 . . ?
C8L C9L1 H9L2 109.5 . . ?
H9L1 C9L1 H9L2 109.5 . . ?
C8L C9L1 H9L3 109.5 . . ?
H9L1 C9L1 H9L3 109.5 . . ?
H9L2 C9L1 H9L3 109.5 . . ?
C8L C9L2 H9L4 109.5 . . ?
C8L C9L2 H9L5 109.5 . . ?
H9L4 C9L2 H9L5 109.5 . . ?
C8L C9L2 H9L6 109.5 . . ?
H9L4 C9L2 H9L6 109.5 . . ?
H9L5 C9L2 H9L6 109.5 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M C7M 115.2(13) . . ?
C6M C1M C7M 123.2(13) . . ?
C3M C2M C1M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C1M C7M H7M1 109.5 . . ?
C1M C7M H7M2 109.5 . . ?
H7M1 C7M H7M2 109.5 . . ?
C1M C7M H7M3 109.5 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N C7N 116.2(14) . . ?
C6N C1N C7N 123.7(14) . . ?
C3N C2N C1N 120.0 . . ?
C3N C2N H2N 120.0 . . ?
C1N C2N H2N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C2N C3N H3N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C3N C4N C5N 120.0 . . ?
C3N C4N H4N 120.0 . . ?
C5N C4N H4N 120.0 . . ?
C6N C5N C4N 120.0 . . ?
C6N C5N H5N 120.0 . . ?
C4N C5N H5N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C5N C6N H6N 120.0 . . ?
C1N C6N H6N 120.0 . . ?
C1N C7N H7N1 109.5 . . ?
C1N C7N H7N2 109.5 . . ?
H7N1 C7N H7N2 109.5 . . ?
C1N C7N H7N3 109.5 . . ?
H7N1 C7N H7N3 109.5 . . ?
H7N2 C7N H7N3 109.5 . . ?
C2O C1O C6O 120.0 . . ?
C2O C1O C7O 107(2) . . ?
C6O C1O C7O 133(2) . . ?
C1O C2O C3O 120.0 . . ?
C1O C2O H2O 120.0 . . ?
C3O C2O H2O 120.0 . . ?
C2O C3O C4O 120.0 . . ?
C2O C3O H3O 120.0 . . ?
C4O C3O H3O 120.0 . . ?
C5O C4O C3O 120.0 . . ?
C5O C4O H4O 120.0 . . ?
C3O C4O H4O 120.0 . . ?
C4O C5O C6O 120.0 . . ?
C4O C5O H5O 120.0 . . ?
C6O C5O H5O 120.0 . . ?
C5O C6O C1O 120.0 . . ?
C5O C6O H6O 120.0 . . ?
C1O C6O H6O 120.0 . . ?
C1O C7O H7O1 109.5 . . ?
C1O C7O H7O2 109.5 . . ?
H7O1 C7O H7O2 109.5 . . ?
C1O C7O H7O3 109.5 . . ?
H7O1 C7O H7O3 109.5 . . ?
H7O2 C7O H7O3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8A H8A1 O2F 0.99 2.41 3.309(9) 150.2 . yes
C3B H3B O1G2^b 0.95 2.38 3.103(15) 132.2 . yes
C3C H3C O1F1^a 0.95 2.36 3.070(16) 130.8 . yes
C8D H8D1 O2G 0.99 2.44 3.336(7) 150.7 . yes
C9F1^a H9F2^a O1F1^a 0.98 2.57 3.08(3) 112.8 . yes
C9I2^b H9I4^b O1I 0.98 2.52 3.04(2) 113.7 . yes
O2L H2L O2K 0.84 1.63 2.442(5) 161.5 . yes

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.087


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: C2H5OH, toluene'
